Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. 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\Exo\TS_EXO_HF_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_Exo_HF_Freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.43573 1.36273 0.11323 C 2.36093 0.69848 -0.64827 C 2.36086 -0.69908 -0.64787 C 1.43548 -1.36283 0.11374 C -0.32278 -0.68665 -1.13592 C -1.37476 -1.14445 -0.1987 O -1.90397 0.00008 0.39917 C -1.37466 1.14458 -0.19874 C -0.32275 0.68652 -1.13598 C 1.00476 0.77962 1.4478 C 1.00406 -0.77922 1.44792 H 1.30597 2.42271 -0.00098 H 2.91531 1.22465 -1.40157 H 2.91526 -1.22578 -1.40078 H 1.30566 -2.42282 -0.00027 H -0.01295 -1.32065 -1.93133 O -1.7541 -2.23904 0.07855 O -1.75387 2.2392 0.07852 H -0.01297 1.32035 -1.93154 H 0.05307 1.17848 1.76298 H 1.73384 1.12389 2.1735 H 0.05174 -1.17717 1.76238 H 1.73207 -1.12409 2.17442 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 1.435728 1.362735 0.113232 2 6 0 2.360934 0.698484 -0.648270 3 6 0 2.360863 -0.699078 -0.647867 4 6 0 1.435482 -1.362830 0.113741 5 6 0 -0.322781 -0.686646 -1.135922 6 6 0 -1.374760 -1.144453 -0.198700 7 8 0 -1.903969 0.000082 0.399169 8 6 0 -1.374659 1.144579 -0.198741 9 6 0 -0.322751 0.686524 -1.135978 10 6 0 1.004762 0.779616 1.447803 11 6 0 1.004063 -0.779221 1.447918 12 1 0 1.305965 2.422713 -0.000983 13 1 0 2.915314 1.224654 -1.401566 14 1 0 2.915259 -1.225777 -1.400782 15 1 0 1.305657 -2.422817 -0.000269 16 1 0 -0.012955 -1.320652 -1.931335 17 8 0 -1.754098 -2.239035 0.078554 18 8 0 -1.753867 2.239199 0.078524 19 1 0 -0.012968 1.320349 -1.931541 20 1 0 0.053074 1.178485 1.762982 21 1 0 1.733838 1.123886 2.173503 22 1 0 0.051742 -1.177171 1.762384 23 1 0 1.732074 -1.124092 2.174422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370081 0.000000 3 C 2.384579 1.397562 0.000000 4 C 2.725565 2.384562 1.370016 0.000000 5 C 2.975349 3.059202 2.727691 2.260613 0.000000 6 C 3.779171 4.189742 3.788798 2.835977 1.481429 7 O 3.618309 4.446829 4.446785 3.618139 2.308301 8 C 2.836053 3.788896 4.189858 3.779105 2.310442 9 C 2.260539 2.727667 3.059400 2.975405 1.373170 10 C 1.518828 2.497860 2.901272 2.560335 3.253910 11 C 2.560410 2.901502 2.497928 1.518799 2.906082 12 H 1.073982 2.122476 3.358102 3.789495 3.689040 13 H 2.121993 1.073148 2.139211 3.343820 3.769469 14 H 3.343897 2.139236 1.073149 2.121863 3.293283 15 H 3.789486 3.357981 2.122291 1.073976 2.637387 16 H 3.671444 3.370240 2.769234 2.506409 1.063314 17 O 4.811334 5.107913 4.453320 3.307929 2.435884 18 O 3.308007 4.453495 5.108044 4.811216 3.476126 19 H 2.506315 2.769280 3.370605 3.671598 2.181060 20 H 2.160406 3.372055 3.829272 3.330065 3.467510 21 H 2.095384 2.921749 3.417087 3.242745 4.296510 22 H 3.329601 3.829060 3.371932 2.160377 2.963285 23 H 3.243553 3.418309 2.922555 2.095559 3.920735 6 7 8 9 10 6 C 0.000000 7 O 1.395518 0.000000 8 C 2.289032 1.395542 0.000000 9 C 2.310344 2.308274 1.481465 0.000000 10 C 3.474930 3.188734 2.916496 2.906352 0.000000 11 C 2.916084 3.188077 3.474307 3.253515 1.558837 12 H 4.466548 4.041403 2.976320 2.637287 2.211215 13 H 5.046215 5.288451 4.456127 3.293203 3.459360 14 H 4.455993 5.288432 5.046473 3.769844 3.973165 15 H 2.976277 4.041248 4.466520 3.689112 3.527468 16 H 2.210788 3.278951 3.306582 2.181129 4.106756 17 O 1.191166 2.266914 3.416096 3.476023 4.312587 18 O 3.416091 2.266934 1.191162 2.435961 3.408129 19 H 3.306428 3.278902 2.210813 1.063306 3.570453 20 H 3.359010 2.660571 2.426505 2.964328 1.078955 21 H 4.520629 4.200576 3.910335 3.920907 1.084765 22 H 2.425248 2.658775 3.357254 3.466137 2.199142 23 H 3.909545 4.199536 4.520018 4.296439 2.163576 11 12 13 14 15 11 C 0.000000 12 H 3.527441 0.000000 13 H 3.973406 2.446831 0.000000 14 H 3.459360 4.226197 2.450431 0.000000 15 H 2.211247 4.845530 4.225952 2.446459 0.000000 16 H 3.570269 4.413456 3.915865 2.977402 2.585057 17 O 3.407883 5.576935 5.999275 5.001802 3.066283 18 O 4.311876 3.066361 5.002121 5.999595 5.576853 19 H 4.106494 2.584926 2.977393 3.916500 4.413601 20 H 2.199149 2.495879 4.267190 4.897140 4.200880 21 H 2.163530 2.568738 3.766584 4.437588 4.181833 22 H 1.078966 4.200203 4.896875 4.267049 2.496174 23 H 1.084778 4.182557 4.438959 3.767274 2.568618 16 17 18 19 20 16 H 0.000000 17 O 2.813301 0.000000 18 O 4.443292 4.478234 0.000000 19 H 2.641001 4.443110 2.813428 0.000000 20 H 4.460720 4.216943 2.688410 3.697835 0.000000 21 H 5.086919 5.278612 4.218643 4.465570 1.731033 22 H 3.697071 2.687731 4.215115 4.459470 2.355656 23 H 4.465535 4.217719 5.277907 5.087180 2.879268 21 22 23 21 H 0.000000 22 H 2.879814 0.000000 23 H 2.247979 1.730927 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 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422715 -0.007367 13 1 0 2.852199 1.224656 -1.407950 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937719 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072140 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167119 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022791 0.9009222 0.6866070 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 824.2964506854 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= 2.76D-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) = -605.603591223 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0019 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= 4.75D+01 4.34D+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= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.80D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.53D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.76D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.36D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 40 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= 1.32D+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= 1.22D-01 9.59D-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= 1.93D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-04 2.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.87D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-08 2.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-10 2.19D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-12 1.62D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.86D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 475 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44278 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11760 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47683 0.49054 0.56539 0.57762 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68331 0.72612 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16328 1.18562 1.21674 1.23285 Alpha virt. eigenvalues -- 1.26239 1.26630 1.29434 1.29752 1.30152 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42169 1.43182 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70227 1.76964 1.77254 Alpha virt. eigenvalues -- 1.82425 1.88872 1.90565 1.93182 1.93629 Alpha virt. eigenvalues -- 1.96266 1.96588 2.00683 2.02866 2.09146 Alpha virt. eigenvalues -- 2.14256 2.16491 2.32312 2.43101 2.51571 Alpha virt. eigenvalues -- 2.64007 3.29753 3.57297 3.74201 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466292 0.441508 -0.103384 -0.041957 -0.019634 0.001198 2 C 0.441508 5.267114 0.422034 -0.103385 -0.030610 0.000286 3 C -0.103384 0.422034 5.267119 0.441475 -0.026795 0.000026 4 C -0.041957 -0.103385 0.441475 5.466278 0.046150 -0.005689 5 C -0.019634 -0.030610 -0.026795 0.046150 5.966755 0.145207 6 C 0.001198 0.000286 0.000026 -0.005689 0.145207 4.406720 7 O -0.000442 -0.000014 -0.000014 -0.000443 -0.104352 0.185062 8 C -0.005690 0.000027 0.000285 0.001198 -0.075612 -0.082153 9 C 0.046129 -0.026798 -0.030584 -0.019629 0.187416 -0.075633 10 C 0.263957 -0.105639 0.009931 -0.063639 -0.002607 0.002130 11 C -0.063626 0.009940 -0.105598 0.263957 -0.015599 -0.018076 12 H 0.397117 -0.036356 0.003160 0.000028 0.000446 -0.000021 13 H -0.036909 0.404822 -0.034953 0.002528 -0.000005 0.000002 14 H 0.002528 -0.034946 0.404828 -0.036926 0.000893 -0.000020 15 H 0.000028 0.003161 -0.036377 0.397119 -0.009922 0.000763 16 H 0.000604 -0.000014 -0.005091 -0.009597 0.395173 -0.025843 17 O 0.000001 0.000002 0.000031 -0.000238 -0.082103 0.565246 18 O -0.000238 0.000031 0.000002 0.000001 0.003661 -0.001272 19 H -0.009600 -0.005094 -0.000014 0.000604 -0.024586 0.002258 20 H -0.042820 0.003846 -0.000266 0.002907 0.000570 -0.000183 21 H -0.053601 -0.001976 0.000169 0.003718 -0.000019 0.000004 22 H 0.002905 -0.000265 0.003845 -0.042836 -0.004786 0.002823 23 H 0.003718 0.000165 -0.001966 -0.053565 0.001203 0.000034 7 8 9 10 11 12 1 C -0.000442 -0.005690 0.046129 0.263957 -0.063626 0.397117 2 C -0.000014 0.000027 -0.026798 -0.105639 0.009940 -0.036356 3 C -0.000014 0.000285 -0.030584 0.009931 -0.105598 0.003160 4 C -0.000443 0.001198 -0.019629 -0.063639 0.263957 0.000028 5 C -0.104352 -0.075612 0.187416 -0.002607 -0.015599 0.000446 6 C 0.185062 -0.082153 -0.075633 0.002130 -0.018076 -0.000021 7 O 8.640013 0.185097 -0.104350 0.000847 0.000843 0.000022 8 C 0.185097 4.406597 0.145219 -0.018062 0.002128 0.000762 9 C -0.104350 0.145219 5.966738 -0.015577 -0.002611 -0.009924 10 C 0.000847 -0.018062 -0.015577 5.494906 0.219269 -0.033034 11 C 0.000843 0.002128 -0.002611 0.219269 5.494935 0.002203 12 H 0.000022 0.000762 -0.009924 -0.033034 0.002203 0.415088 13 H 0.000000 -0.000020 0.000893 0.001921 -0.000001 -0.002020 14 H 0.000000 0.000002 -0.000005 -0.000001 0.001922 -0.000032 15 H 0.000022 -0.000021 0.000446 0.002203 -0.033025 0.000001 16 H 0.001394 0.002257 -0.024577 0.000012 0.000206 -0.000007 17 O -0.045014 -0.001272 0.003662 0.000035 -0.002746 0.000000 18 O -0.045012 0.565252 -0.082090 -0.002743 0.000035 0.001407 19 H 0.001395 -0.025842 0.395170 0.000205 0.000012 0.000216 20 H 0.000583 0.002833 -0.004763 0.380081 -0.032872 -0.000603 21 H 0.000026 0.000034 0.001202 0.396842 -0.043411 -0.000868 22 H 0.000597 -0.000185 0.000573 -0.032878 0.380055 -0.000038 23 H 0.000026 0.000004 -0.000019 -0.043399 0.396845 -0.000021 13 14 15 16 17 18 1 C -0.036909 0.002528 0.000028 0.000604 0.000001 -0.000238 2 C 0.404822 -0.034946 0.003161 -0.000014 0.000002 0.000031 3 C -0.034953 0.404828 -0.036377 -0.005091 0.000031 0.000002 4 C 0.002528 -0.036926 0.397119 -0.009597 -0.000238 0.000001 5 C -0.000005 0.000893 -0.009922 0.395173 -0.082103 0.003661 6 C 0.000002 -0.000020 0.000763 -0.025843 0.565246 -0.001272 7 O 0.000000 0.000000 0.000022 0.001394 -0.045014 -0.045012 8 C -0.000020 0.000002 -0.000021 0.002257 -0.001272 0.565252 9 C 0.000893 -0.000005 0.000446 -0.024577 0.003662 -0.082090 10 C 0.001921 -0.000001 0.002203 0.000012 0.000035 -0.002743 11 C -0.000001 0.001922 -0.033025 0.000206 -0.002746 0.000035 12 H -0.002020 -0.000032 0.000001 -0.000007 0.000000 0.001407 13 H 0.422452 -0.001636 -0.000032 0.000000 0.000000 0.000000 14 H -0.001636 0.422457 -0.002022 0.000138 0.000000 0.000000 15 H -0.000032 -0.002022 0.415097 0.000216 0.001408 0.000000 16 H 0.000000 0.000138 0.000216 0.378447 -0.000911 -0.000003 17 O 0.000000 0.000000 0.001408 -0.000911 8.142156 -0.000001 18 O 0.000000 0.000000 0.000000 -0.000003 -0.000001 8.142123 19 H 0.000138 0.000000 -0.000007 -0.000122 -0.000003 -0.000911 20 H -0.000026 0.000001 -0.000038 -0.000008 -0.000009 0.003007 21 H -0.000026 -0.000006 -0.000021 0.000001 0.000000 -0.000020 22 H 0.000001 -0.000026 -0.000600 0.000035 0.003003 -0.000009 23 H -0.000006 -0.000026 -0.000871 0.000001 -0.000020 0.000000 19 20 21 22 23 1 C -0.009600 -0.042820 -0.053601 0.002905 0.003718 2 C -0.005094 0.003846 -0.001976 -0.000265 0.000165 3 C -0.000014 -0.000266 0.000169 0.003845 -0.001966 4 C 0.000604 0.002907 0.003718 -0.042836 -0.053565 5 C -0.024586 0.000570 -0.000019 -0.004786 0.001203 6 C 0.002258 -0.000183 0.000004 0.002823 0.000034 7 O 0.001395 0.000583 0.000026 0.000597 0.000026 8 C -0.025842 0.002833 0.000034 -0.000185 0.000004 9 C 0.395170 -0.004763 0.001202 0.000573 -0.000019 10 C 0.000205 0.380081 0.396842 -0.032878 -0.043399 11 C 0.000012 -0.032872 -0.043411 0.380055 0.396845 12 H 0.000216 -0.000603 -0.000868 -0.000038 -0.000021 13 H 0.000138 -0.000026 -0.000026 0.000001 -0.000006 14 H 0.000000 0.000001 -0.000006 -0.000026 -0.000026 15 H -0.000007 -0.000038 -0.000021 -0.000600 -0.000871 16 H -0.000122 -0.000008 0.000001 0.000035 0.000001 17 O -0.000003 -0.000009 0.000000 0.003003 -0.000020 18 O -0.000911 0.003007 -0.000020 -0.000009 0.000000 19 H 0.378467 0.000034 0.000001 -0.000008 0.000001 20 H 0.000034 0.457468 -0.025148 -0.004041 0.001856 21 H 0.000001 -0.025148 0.472132 0.001861 -0.006037 22 H -0.000008 -0.004041 0.001861 0.457512 -0.025164 23 H 0.000001 0.001856 -0.006037 -0.025164 0.472111 Mulliken charges: 1 1 C -0.248085 2 C -0.207839 3 C -0.207864 4 C -0.248061 5 C -0.350845 6 C 0.897133 7 O -0.716287 8 C 0.897163 9 C -0.350891 10 C -0.454760 11 C -0.454785 12 H 0.262474 13 H 0.242876 14 H 0.242876 15 H 0.262471 16 H 0.287689 17 O -0.583225 18 O -0.583217 19 H 0.287686 20 H 0.257590 21 H 0.255142 22 H 0.257628 23 H 0.255131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014389 2 C 0.035037 3 C 0.035012 4 C 0.014410 5 C -0.063157 6 C 0.897133 7 O -0.716287 8 C 0.897163 9 C -0.063205 10 C 0.057972 11 C 0.057974 17 O -0.583225 18 O -0.583217 APT charges: 1 1 C -0.059616 2 C -0.094282 3 C -0.094235 4 C -0.059587 5 C -0.090372 6 C 1.222304 7 O -0.869368 8 C 1.222291 9 C -0.090221 10 C 0.049063 11 C 0.049042 12 H 0.038231 13 H 0.058618 14 H 0.058602 15 H 0.038200 16 H 0.039266 17 O -0.765559 18 O -0.765548 19 H 0.039239 20 H 0.028689 21 H 0.008252 22 H 0.028718 23 H 0.008271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021385 2 C -0.035664 3 C -0.035632 4 C -0.021387 5 C -0.051106 6 C 1.222304 7 O -0.869368 8 C 1.222291 9 C -0.050981 10 C 0.086004 11 C 0.086032 17 O -0.765559 18 O -0.765548 Electronic spatial extent (au): = 1847.4463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0001 Z= -2.2072 Tot= 5.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0095 YY= -84.6384 ZZ= -70.1074 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7577 YY= -4.3866 ZZ= 10.1443 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5730 YYY= -0.0048 ZZZ= 1.6718 XYY= 30.7265 XXY= 0.0025 XXZ= -14.3751 XZZ= 0.5405 YZZ= 0.0002 YYZ= -5.9655 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5598 YYYY= -857.6188 ZZZZ= -408.7364 XXXY= -0.0139 XXXZ= -12.8962 YYYX= -0.0070 YYYZ= 0.0029 ZZZX= -7.5778 ZZZY= -0.0078 XXYY= -375.4302 XXZZ= -245.9179 YYZZ= -186.0739 XXYZ= 0.0064 YYXZ= -0.9526 ZZXY= -0.0015 N-N= 8.242964506854D+02 E-N=-3.065713927948D+03 KE= 6.044421403799D+02 Exact polarizability: 102.636 0.000 111.377 -5.197 -0.003 74.905 Approx polarizability: 99.865 0.001 122.582 -7.891 -0.004 70.675 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 --- -647.7160 -1.7195 -0.7516 -0.0011 -0.0007 -0.0003 Low frequencies --- 1.9929 42.3982 131.4329 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9082459 19.1415878 8.9224421 Diagonal vibrational hyperpolarizability: 322.4104512 -0.0230494 -9.9832246 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 -- -647.7160 42.3981 131.4329 Red. masses -- 7.8756 4.4549 6.9184 Frc consts -- 1.9467 0.0047 0.0704 IR Inten -- 67.5000 0.5152 0.0051 Raman Activ -- 122.9293 0.4898 3.1641 Depolar (P) -- 0.5618 0.7500 0.7500 Depolar (U) -- 0.7194 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 2 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 3 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 4 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 5 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 6 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 7 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 8 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 9 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 10 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 11 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 12 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 13 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 14 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 15 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 16 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 17 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 18 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 19 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 20 1 -0.02 0.01 -0.10 0.18 0.34 -0.02 -0.03 -0.01 0.07 21 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 22 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 23 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 4 5 6 A A A Frequencies -- 155.0488 192.6656 230.1327 Red. masses -- 8.9869 13.6439 5.5503 Frc consts -- 0.1273 0.2984 0.1732 IR Inten -- 6.3352 0.2303 0.8703 Raman Activ -- 1.5737 0.1590 2.2014 Depolar (P) -- 0.4316 0.7498 0.7500 Depolar (U) -- 0.6029 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 0.13 0.19 2 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 0.10 0.09 3 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 4 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 5 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 6 6 -0.12 0.01 0.03 0.13 0.01 0.04 -0.04 -0.07 0.06 7 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 -0.05 0.00 8 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 0.04 -0.07 -0.06 9 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 10 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 0.09 11 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 12 1 0.20 0.01 0.04 -0.08 0.00 0.00 0.25 0.14 0.22 13 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 0.12 0.15 14 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 15 1 0.20 -0.01 0.04 -0.08 0.00 0.00 -0.25 0.14 -0.22 16 1 0.05 0.02 0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 17 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 18 8 -0.33 -0.02 -0.20 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 19 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 20 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 0.09 0.12 0.04 21 1 0.24 0.01 0.02 -0.12 0.00 0.00 0.05 -0.10 0.20 22 1 0.22 0.02 0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 23 1 0.24 -0.01 0.02 -0.12 0.01 0.00 -0.05 -0.10 -0.20 7 8 9 A A A Frequencies -- 263.2680 265.2289 403.2840 Red. masses -- 1.9100 3.7240 3.4720 Frc consts -- 0.0780 0.1543 0.3327 IR Inten -- 0.0293 3.6602 5.7837 Raman Activ -- 0.8057 4.9107 12.1942 Depolar (P) -- 0.7499 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.06 0.00 -0.09 -0.10 -0.02 -0.04 2 6 -0.06 0.04 -0.04 0.20 0.01 0.07 0.08 0.00 0.13 3 6 0.04 0.04 0.03 0.21 0.00 0.08 0.08 0.00 0.13 4 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 0.02 -0.04 5 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 -0.09 -0.01 -0.15 6 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 7 8 0.00 0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 8 6 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 0.00 -0.06 9 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 10 6 0.17 -0.03 0.06 -0.12 0.00 -0.16 0.15 0.01 0.05 11 6 -0.15 -0.03 -0.04 -0.15 0.00 -0.17 0.15 -0.01 0.05 12 1 -0.11 -0.01 0.01 0.09 0.01 -0.11 -0.16 -0.03 -0.08 13 1 -0.13 0.04 -0.09 0.37 0.01 0.20 0.21 -0.01 0.22 14 1 0.09 0.04 0.08 0.39 0.00 0.22 0.21 0.01 0.22 15 1 0.10 -0.01 0.00 0.11 -0.01 -0.11 -0.16 0.03 -0.08 16 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 17 8 0.03 0.00 0.04 -0.05 0.02 0.08 -0.06 0.04 0.07 18 8 -0.02 0.00 -0.05 -0.05 -0.01 0.07 -0.06 -0.04 0.07 19 1 0.00 0.00 0.01 -0.05 0.00 0.01 -0.10 0.00 -0.17 20 1 0.31 0.12 0.31 -0.14 0.02 -0.25 0.20 0.00 0.25 21 1 0.42 -0.23 -0.11 -0.20 -0.04 -0.06 0.32 0.01 -0.13 22 1 -0.29 0.13 -0.28 -0.19 0.00 -0.30 0.20 0.00 0.25 23 1 -0.40 -0.23 0.11 -0.27 0.00 -0.04 0.32 -0.01 -0.13 10 11 12 A A A Frequencies -- 436.1767 483.8029 588.0924 Red. masses -- 8.3111 6.0050 4.1030 Frc consts -- 0.9316 0.8281 0.8361 IR Inten -- 11.0789 0.3524 0.2497 Raman Activ -- 1.5559 10.4224 5.7888 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 2 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 3 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 4 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 5 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 6 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 7 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 8 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 9 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 10 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 11 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 12 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 13 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 14 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 15 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 16 1 0.23 0.01 -0.08 0.21 -0.19 0.38 0.04 0.06 -0.02 17 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 18 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 19 1 0.23 -0.01 -0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 20 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 21 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 22 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 23 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 13 14 15 A A A Frequencies -- 619.4033 635.2716 648.8822 Red. masses -- 3.0796 5.8162 4.5374 Frc consts -- 0.6961 1.3830 1.1256 IR Inten -- 0.5129 0.0778 11.1568 Raman Activ -- 3.9504 16.4125 1.2355 Depolar (P) -- 0.7500 0.2755 0.7500 Depolar (U) -- 0.8571 0.4320 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 -0.08 -0.04 0.00 2 6 0.09 -0.04 0.18 -0.15 0.03 0.18 0.03 -0.06 0.12 3 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 -0.03 -0.06 -0.12 4 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 0.08 -0.04 0.00 5 6 -0.05 -0.07 0.05 0.06 0.02 0.05 0.20 0.12 -0.01 6 6 -0.01 0.05 0.06 0.06 0.05 0.05 0.15 -0.09 -0.05 7 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 -0.10 0.00 8 6 0.01 0.05 -0.06 0.06 -0.05 0.05 -0.15 -0.09 0.05 9 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 -0.20 0.12 0.01 10 6 0.00 0.07 0.04 0.07 0.06 -0.20 -0.01 0.05 0.03 11 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 0.01 0.05 -0.03 12 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 0.02 -0.03 -0.03 13 1 0.28 0.06 0.39 -0.08 -0.20 0.06 0.13 0.01 0.25 14 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 -0.13 0.01 -0.25 15 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 -0.02 -0.03 0.03 16 1 -0.11 -0.19 0.13 0.12 0.00 0.10 0.36 0.28 -0.08 17 8 0.06 -0.01 -0.07 -0.01 0.07 -0.02 -0.12 0.05 0.09 18 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.01 0.12 0.05 -0.09 19 1 0.11 -0.19 -0.13 0.12 0.00 0.10 -0.36 0.28 0.08 20 1 0.07 0.10 0.22 0.11 -0.02 0.05 0.04 0.07 0.16 21 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 0.12 0.02 -0.08 22 1 -0.07 0.10 -0.22 0.11 0.02 0.05 -0.04 0.07 -0.16 23 1 -0.18 0.04 0.12 0.16 0.12 -0.22 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 685.7482 791.5285 810.4177 Red. masses -- 10.5902 8.3387 3.4263 Frc consts -- 2.9341 3.0781 1.3258 IR Inten -- 1.7413 20.7653 3.5224 Raman Activ -- 10.3072 0.4397 5.9657 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2261 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 2 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 3 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 4 6 -0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 5 6 0.00 0.05 -0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 6 6 0.03 0.36 0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 7 8 -0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 8 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 9 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 10 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 11 6 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 12 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 13 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 14 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 15 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 16 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 17 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 18 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 19 1 -0.20 0.21 0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 20 1 0.00 0.06 0.04 0.01 0.01 0.09 0.03 0.09 0.07 21 1 0.01 0.01 0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 22 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 23 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 19 20 21 A A A Frequencies -- 819.4254 847.7677 861.3188 Red. masses -- 1.4502 6.5421 3.5381 Frc consts -- 0.5737 2.7703 1.5465 IR Inten -- 131.1250 1.6510 12.2582 Raman Activ -- 7.8727 10.2433 16.5560 Depolar (P) -- 0.2206 0.7500 0.0224 Depolar (U) -- 0.3614 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.02 0.04 -0.01 0.03 0.14 -0.10 2 6 -0.04 -0.02 -0.05 -0.04 -0.04 0.02 0.07 0.01 -0.04 3 6 -0.04 0.02 -0.05 0.04 -0.04 -0.02 0.07 -0.01 -0.04 4 6 0.01 -0.04 -0.01 0.02 0.04 0.01 0.03 -0.14 -0.10 5 6 -0.02 -0.02 -0.03 0.14 0.02 0.17 0.02 -0.01 0.00 6 6 0.07 -0.01 0.06 -0.33 0.03 -0.26 -0.03 0.00 -0.02 7 8 -0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 8 6 0.07 0.01 0.06 0.33 0.03 0.26 -0.03 0.00 -0.02 9 6 -0.02 0.02 -0.03 -0.14 0.02 -0.17 0.02 0.01 0.00 10 6 -0.02 0.00 0.04 -0.04 -0.01 0.00 -0.05 0.21 0.17 11 6 -0.02 0.00 0.04 0.04 -0.01 0.00 -0.05 -0.21 0.17 12 1 0.37 0.12 0.21 0.16 0.07 0.04 -0.07 0.11 -0.40 13 1 0.31 0.04 0.25 0.05 -0.01 0.11 -0.05 -0.11 -0.21 14 1 0.31 -0.04 0.25 -0.05 -0.01 -0.11 -0.05 0.11 -0.21 15 1 0.37 -0.12 0.21 -0.16 0.07 -0.04 -0.07 -0.11 -0.40 16 1 -0.29 0.01 -0.16 0.33 0.03 0.25 -0.10 0.03 -0.09 17 8 -0.01 0.00 -0.02 0.07 -0.04 0.07 0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 -0.07 -0.04 -0.07 0.01 0.00 0.01 19 1 -0.29 -0.01 -0.16 -0.33 0.03 -0.25 -0.10 -0.03 -0.09 20 1 0.02 0.05 0.10 0.00 -0.04 0.16 -0.08 0.21 0.09 21 1 0.04 -0.01 -0.02 0.04 -0.01 -0.08 -0.06 0.17 0.19 22 1 0.02 -0.05 0.10 0.00 -0.04 -0.16 -0.09 -0.21 0.09 23 1 0.04 0.01 -0.02 -0.04 -0.01 0.08 -0.06 -0.17 0.20 22 23 24 A A A Frequencies -- 897.3009 926.2299 937.8965 Red. masses -- 1.1942 7.1364 1.7706 Frc consts -- 0.5665 3.6072 0.9176 IR Inten -- 4.4135 1.1638 0.9697 Raman Activ -- 10.1438 4.0387 16.0196 Depolar (P) -- 0.4461 0.5380 0.7500 Depolar (U) -- 0.6170 0.6996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.03 0.12 -0.05 2 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 -0.05 -0.02 3 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 -0.05 0.02 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.03 0.03 0.12 0.05 5 6 -0.01 0.02 0.02 -0.27 0.03 0.28 -0.05 -0.02 -0.01 6 6 -0.01 0.00 -0.01 0.01 0.06 -0.06 0.05 -0.01 0.00 7 8 0.02 0.00 0.00 0.28 0.00 -0.27 0.00 -0.01 0.00 8 6 -0.01 0.00 -0.01 0.01 -0.06 -0.06 -0.05 -0.01 0.00 9 6 -0.01 -0.02 0.02 -0.27 -0.03 0.28 0.05 -0.02 0.01 10 6 -0.07 0.02 0.00 0.03 0.01 0.02 -0.04 -0.04 0.01 11 6 -0.07 -0.02 0.00 0.03 -0.01 0.02 0.04 -0.04 -0.01 12 1 0.04 -0.02 0.00 -0.09 -0.01 -0.07 0.50 0.21 0.20 13 1 0.05 0.06 0.05 0.19 0.03 0.13 0.16 -0.06 0.14 14 1 0.05 -0.06 0.05 0.19 -0.03 0.13 -0.16 -0.06 -0.14 15 1 0.04 0.02 0.00 -0.08 0.01 -0.07 -0.50 0.21 -0.20 16 1 0.24 -0.02 0.16 -0.15 0.14 0.27 0.09 -0.09 0.10 17 8 0.00 0.00 0.00 0.05 0.09 -0.03 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.05 -0.09 -0.03 0.01 0.01 0.00 19 1 0.24 0.02 0.16 -0.15 -0.14 0.27 -0.09 -0.09 -0.10 20 1 0.15 0.34 0.28 -0.07 -0.11 -0.11 -0.01 -0.09 0.17 21 1 0.27 -0.26 -0.21 -0.11 0.14 0.10 0.06 -0.09 -0.07 22 1 0.15 -0.34 0.28 -0.07 0.11 -0.11 0.01 -0.09 -0.17 23 1 0.27 0.26 -0.21 -0.11 -0.14 0.10 -0.06 -0.09 0.07 25 26 27 A A A Frequencies -- 952.8401 973.9067 1009.8772 Red. masses -- 2.3845 1.2459 7.6792 Frc consts -- 1.2755 0.6963 4.6143 IR Inten -- 3.4090 21.5672 101.7119 Raman Activ -- 1.4819 23.2773 0.1498 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 2 6 0.10 -0.01 -0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 3 6 -0.10 -0.01 0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 4 6 0.00 0.07 0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 5 6 -0.01 0.01 0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 6 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 7 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 8 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 9 6 0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 10 6 -0.03 -0.02 0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 11 6 0.03 -0.02 -0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 12 1 -0.22 0.02 -0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 13 1 0.12 -0.20 -0.16 0.27 0.07 0.21 0.09 -0.03 0.05 14 1 -0.12 -0.20 0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 15 1 0.22 0.02 0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 16 1 0.07 -0.02 0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 19 1 -0.07 -0.02 -0.06 0.46 0.09 0.26 -0.27 0.25 0.33 20 1 -0.11 -0.21 0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 21 1 -0.08 -0.12 0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 22 1 0.11 -0.21 -0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 23 1 0.08 -0.12 -0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 1066.1152 1067.3431 1097.1772 Red. masses -- 2.6861 1.7615 2.2147 Frc consts -- 1.7988 1.1823 1.5708 IR Inten -- 7.2046 4.7113 22.3369 Raman Activ -- 10.1474 14.9191 2.8552 Depolar (P) -- 0.2237 0.7497 0.7500 Depolar (U) -- 0.3657 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 0.11 0.02 2 6 -0.08 -0.12 0.08 0.02 0.04 -0.04 0.02 -0.05 0.15 3 6 -0.08 0.12 0.08 -0.02 0.03 0.03 -0.02 -0.05 -0.15 4 6 0.01 0.13 -0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 5 6 -0.02 -0.01 -0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 6 6 0.01 0.00 0.01 0.06 -0.05 -0.07 0.04 -0.03 -0.03 7 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 8 6 0.01 0.00 0.02 -0.06 -0.05 0.07 -0.04 -0.03 0.04 9 6 -0.01 0.01 -0.01 0.10 0.03 -0.03 0.05 0.01 -0.01 10 6 0.04 0.16 -0.05 0.04 0.02 0.03 0.02 -0.04 -0.08 11 6 0.04 -0.16 -0.05 -0.04 0.03 -0.03 -0.02 -0.04 0.08 12 1 0.43 -0.10 -0.12 0.03 -0.05 0.14 -0.18 0.06 -0.19 13 1 -0.11 -0.13 0.07 0.07 0.08 0.03 -0.46 -0.12 -0.26 14 1 -0.11 0.13 0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 15 1 0.43 0.10 -0.13 -0.04 -0.06 -0.13 0.18 0.06 0.19 16 1 0.10 -0.09 0.11 0.41 -0.18 0.41 0.14 -0.10 0.18 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.08 0.08 0.09 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 20 1 0.00 0.20 -0.22 -0.01 0.04 -0.17 0.03 -0.05 -0.03 21 1 -0.03 0.25 -0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 22 1 0.00 -0.20 -0.21 0.01 0.05 0.17 -0.03 -0.05 0.03 23 1 -0.02 -0.25 -0.03 0.09 0.08 -0.14 0.00 -0.07 0.06 31 32 33 A A A Frequencies -- 1116.5125 1149.1028 1161.0232 Red. masses -- 1.4135 1.5522 2.1287 Frc consts -- 1.0382 1.2076 1.6907 IR Inten -- 2.4942 0.1762 27.5906 Raman Activ -- 2.0286 0.2565 0.7479 Depolar (P) -- 0.6956 0.7500 0.7500 Depolar (U) -- 0.8205 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.07 -0.01 -0.06 0.00 -0.02 0.02 -0.02 2 6 0.05 -0.01 0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 3 6 0.05 0.01 0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 4 6 -0.04 -0.03 -0.07 0.01 -0.06 0.01 0.02 0.02 0.02 5 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 6 6 0.00 0.01 0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 7 8 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 8 6 0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 9 6 -0.03 0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 10 6 -0.02 -0.06 0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 11 6 -0.02 0.06 0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 12 1 0.39 0.11 0.15 0.28 0.00 0.20 0.01 0.02 -0.04 13 1 -0.23 -0.14 -0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 14 1 -0.23 0.14 -0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 15 1 0.39 -0.11 0.15 -0.28 0.00 -0.20 -0.01 0.02 0.04 16 1 0.14 -0.22 0.21 0.23 0.00 0.03 0.57 0.07 0.03 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 0.14 0.22 0.21 -0.23 0.00 -0.03 -0.57 0.07 -0.03 20 1 -0.03 -0.15 0.11 0.00 0.07 0.21 -0.02 -0.09 -0.23 21 1 0.01 0.01 -0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 22 1 -0.03 0.15 0.11 0.00 0.07 -0.21 0.02 -0.09 0.23 23 1 0.01 -0.01 -0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 34 35 36 A A A Frequencies -- 1166.1201 1182.1514 1189.1189 Red. masses -- 1.5244 1.5741 1.6793 Frc consts -- 1.2213 1.2961 1.3990 IR Inten -- 27.6691 15.3896 2.5691 Raman Activ -- 29.1393 1.6043 8.9203 Depolar (P) -- 0.2227 0.7500 0.4785 Depolar (U) -- 0.3643 0.8571 0.6473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 2 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 3 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 4 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 5 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 6 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 7 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 8 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 9 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 10 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 11 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 12 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 13 1 -0.01 -0.14 -0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 14 1 -0.01 0.14 -0.03 -0.19 0.02 -0.14 -0.19 -0.33 -0.04 15 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 16 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 17 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 19 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.13 -0.24 -0.09 20 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 21 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 22 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 23 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3341 1303.2911 1317.4650 Red. masses -- 1.2204 2.0987 1.5845 Frc consts -- 1.2046 2.1003 1.6203 IR Inten -- 1.1584 221.6547 114.4264 Raman Activ -- 9.8143 61.2543 10.8044 Depolar (P) -- 0.7499 0.2229 0.2193 Depolar (U) -- 0.8571 0.3645 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.05 0.02 -0.02 -0.03 -0.02 0.00 -0.01 2 6 0.03 -0.04 -0.02 -0.03 0.05 0.02 0.00 -0.02 0.00 3 6 -0.03 -0.04 0.02 -0.03 -0.05 0.02 0.00 0.02 0.00 4 6 0.05 0.04 -0.05 0.02 0.02 -0.03 -0.02 0.00 -0.01 5 6 0.00 -0.01 0.00 0.07 0.05 -0.02 0.02 0.03 -0.03 6 6 -0.01 0.00 0.00 -0.12 0.06 0.10 -0.08 0.05 0.09 7 8 0.00 -0.01 0.00 0.08 0.00 -0.07 0.05 0.00 -0.05 8 6 0.01 0.00 0.00 -0.12 -0.06 0.10 -0.08 -0.05 0.09 9 6 0.00 0.00 0.00 0.07 -0.05 -0.02 0.02 -0.03 -0.03 10 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 11 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 0.01 0.01 12 1 -0.29 0.06 0.47 0.19 -0.03 -0.31 -0.16 0.03 0.34 13 1 0.17 -0.35 -0.14 -0.17 0.41 0.17 0.15 -0.34 -0.13 14 1 -0.17 -0.35 0.14 -0.17 -0.42 0.17 0.15 0.34 -0.13 15 1 0.29 0.06 -0.47 0.20 0.03 -0.32 -0.16 -0.03 0.34 16 1 0.01 0.02 -0.02 -0.04 0.10 -0.11 0.15 0.21 -0.11 17 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 19 1 -0.01 0.02 0.02 -0.04 -0.10 -0.11 0.15 -0.21 -0.11 20 1 0.01 0.03 -0.03 -0.04 -0.19 0.14 0.05 0.25 -0.17 21 1 -0.01 0.09 -0.02 0.02 0.06 -0.05 -0.04 0.04 0.04 22 1 -0.01 0.03 0.03 -0.04 0.19 0.14 0.05 -0.25 -0.17 23 1 0.01 0.09 0.02 0.02 -0.05 -0.05 -0.04 -0.04 0.04 40 41 42 A A A Frequencies -- 1380.0534 1407.6046 1419.9454 Red. masses -- 1.1121 1.8132 1.0865 Frc consts -- 1.2480 2.1167 1.2907 IR Inten -- 4.9855 21.8638 1.5954 Raman Activ -- 8.5904 31.5692 3.9276 Depolar (P) -- 0.5578 0.2896 0.7497 Depolar (U) -- 0.7161 0.4492 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.05 0.00 -0.09 0.03 0.00 0.02 2 6 0.00 -0.01 -0.01 -0.05 0.07 0.06 0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 -0.05 -0.07 0.06 0.00 0.00 0.01 4 6 0.04 0.01 0.02 0.05 0.00 -0.09 -0.02 0.00 -0.02 5 6 0.01 0.01 0.01 0.02 0.03 0.02 0.00 0.00 -0.01 6 6 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.02 -0.03 0.02 0.00 0.00 0.01 10 6 -0.04 0.01 -0.01 -0.01 -0.09 0.06 0.05 0.01 0.00 11 6 -0.04 -0.01 -0.01 -0.01 0.09 0.06 -0.05 0.01 0.00 12 1 -0.13 -0.03 0.08 -0.04 0.00 0.05 -0.01 -0.01 -0.01 13 1 0.08 -0.17 -0.06 -0.07 0.11 0.07 -0.02 0.04 0.01 14 1 0.08 0.17 -0.06 -0.07 -0.11 0.07 0.02 0.04 0.00 15 1 -0.13 0.03 0.08 -0.04 0.00 0.05 0.01 -0.01 0.02 16 1 -0.08 -0.04 0.01 -0.17 -0.12 0.06 -0.01 -0.04 0.02 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.08 0.04 0.01 -0.17 0.12 0.06 0.01 -0.04 -0.02 20 1 -0.07 -0.23 0.22 0.10 0.43 -0.30 -0.09 -0.47 0.19 21 1 0.13 0.42 -0.35 0.04 0.28 -0.16 0.06 0.42 -0.20 22 1 -0.07 0.23 0.22 0.09 -0.42 -0.29 0.09 -0.48 -0.19 23 1 0.13 -0.42 -0.35 0.04 -0.29 -0.17 -0.06 0.42 0.20 43 44 45 A A A Frequencies -- 1465.3243 1515.0233 1529.0309 Red. masses -- 1.5289 1.3794 1.4033 Frc consts -- 1.9341 1.8654 1.9331 IR Inten -- 4.8806 7.4986 1.1146 Raman Activ -- 1.6431 0.3279 0.3162 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 -0.09 2 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.06 0.00 4 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 0.09 5 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.09 -0.08 -0.02 0.00 0.04 11 6 0.00 0.00 0.00 -0.01 0.09 0.08 0.02 0.00 -0.04 12 1 -0.01 0.00 -0.02 -0.05 -0.02 0.11 -0.27 0.03 0.38 13 1 -0.02 0.03 0.00 -0.02 0.08 0.02 -0.23 0.42 0.16 14 1 0.02 0.03 0.00 0.02 0.08 -0.02 0.23 0.42 -0.16 15 1 0.01 0.00 0.02 0.05 -0.02 -0.11 0.27 0.03 -0.38 16 1 0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 17 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 20 1 -0.01 -0.05 0.02 -0.07 -0.36 0.23 -0.01 0.06 -0.02 21 1 0.01 0.02 -0.02 -0.06 -0.46 0.24 0.03 0.04 -0.02 22 1 0.01 -0.05 -0.02 0.07 -0.36 -0.23 0.01 0.06 0.02 23 1 -0.01 0.02 0.02 0.06 -0.46 -0.24 -0.03 0.04 0.02 46 47 48 A A A Frequencies -- 1545.4711 1600.9299 1655.5045 Red. masses -- 2.3407 1.7035 3.6733 Frc consts -- 3.2939 2.5723 5.9316 IR Inten -- 31.2585 4.0411 7.2580 Raman Activ -- 92.7281 5.2792 5.9885 Depolar (P) -- 0.2792 0.4928 0.7428 Depolar (U) -- 0.4365 0.6603 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 2 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 3 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.07 -0.22 0.05 4 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 5 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 6 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 9 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 10 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 11 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 12 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.10 0.00 13 1 0.11 -0.19 -0.06 0.20 -0.26 -0.16 0.19 -0.28 -0.12 14 1 0.11 0.19 -0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 15 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 16 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 17 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 18 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 19 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 20 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 21 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.24 -0.05 22 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.14 0.22 -0.10 23 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.04 49 50 51 A A A Frequencies -- 1669.4157 1702.8546 1725.2294 Red. masses -- 1.1682 1.1368 2.6366 Frc consts -- 1.9183 1.9423 4.6236 IR Inten -- 17.4841 6.2541 14.1912 Raman Activ -- 14.0442 19.3640 12.3529 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 2 6 -0.03 0.02 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 3 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 4 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 10 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 11 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 12 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 13 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 14 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 15 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 16 1 0.00 0.00 0.01 0.01 0.01 -0.03 0.02 0.01 0.01 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 0.01 -0.01 -0.03 -0.02 0.01 -0.01 20 1 -0.23 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 21 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.14 22 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.10 0.04 -0.32 23 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 52 53 54 A A A Frequencies -- 1980.6735 2064.4982 3206.8521 Red. masses -- 12.7058 12.3337 1.0742 Frc consts -- 29.3683 30.9723 6.5088 IR Inten -- 637.9202 229.9880 9.0417 Raman Activ -- 34.3273 96.4125 54.1661 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2161 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 6 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 9 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 12 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 16 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 17 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 18 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 19 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 20 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 -0.10 0.03 0.01 21 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.48 0.21 0.46 22 1 0.01 0.03 0.04 -0.01 0.04 0.02 0.10 0.03 -0.01 23 1 -0.02 -0.01 0.03 0.00 0.01 0.01 -0.48 0.21 -0.47 55 56 57 A A A Frequencies -- 3228.0667 3290.2298 3304.8510 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5744 6.9409 7.0232 IR Inten -- 20.7232 3.3014 7.8808 Raman Activ -- 182.1638 18.4090 38.6971 Depolar (P) -- 0.1832 0.7500 0.5739 Depolar (U) -- 0.3097 0.8571 0.7293 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 0.03 0.02 0.04 -0.06 0.02 0.01 0.06 -0.02 -0.01 11 6 0.03 -0.02 0.04 0.06 0.02 -0.01 0.06 0.02 -0.01 12 1 0.00 0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.01 0.04 0.00 0.01 0.05 0.00 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 0.15 -0.05 -0.03 0.62 -0.25 -0.19 -0.62 0.25 0.19 21 1 -0.47 -0.20 -0.46 0.05 0.03 0.06 -0.09 -0.05 -0.10 22 1 0.15 0.05 -0.03 -0.63 -0.25 0.19 -0.61 -0.25 0.19 23 1 -0.47 0.20 -0.46 -0.05 0.03 -0.06 -0.09 0.05 -0.10 58 59 60 A A A Frequencies -- 3339.3943 3350.3951 3362.7570 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1634 4.0930 10.0611 Raman Activ -- 48.9374 88.7356 19.7210 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 2 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 3 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 4 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 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 0.00 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 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 13 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 14 1 0.33 -0.31 -0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 15 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 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 -0.01 0.00 -0.01 -0.01 0.01 20 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3373.0030 3470.0124 3487.6186 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7394 7.8860 IR Inten -- 13.0672 0.1232 1.2536 Raman Activ -- 212.4092 42.8350 73.3625 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 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 -0.02 -0.04 0.05 0.02 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 0.43 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.44 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 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 0.22 0.42 -0.52 -0.22 -0.42 0.52 20 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.01 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 -- 1501.100062003.215352628.49221 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20228 0.90092 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.1 (Joules/Mol) 122.64845 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.00 189.10 223.08 277.20 331.11 (Kelvin) 378.78 381.60 580.23 627.56 696.08 846.13 891.18 914.01 933.60 986.64 1138.83 1166.01 1178.97 1219.75 1239.24 1291.01 1332.64 1349.42 1370.92 1401.23 1452.99 1533.90 1535.67 1578.59 1606.41 1653.30 1670.45 1677.78 1700.85 1710.87 1862.26 1875.14 1895.54 1985.59 2025.23 2042.98 2108.27 2179.78 2199.93 2223.59 2303.38 2381.90 2401.91 2450.02 2482.22 2849.74 2970.35 4613.94 4644.46 4733.90 4754.94 4804.64 4820.47 4838.25 4852.99 4992.57 5017.90 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.834 Vibration 1 0.595 1.980 5.144 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281982D-73 -73.549779 -169.354625 Total V=0 0.224932D+17 16.352052 37.651991 Vib (Bot) 0.300011D-87 -87.522863 -201.528840 Vib (Bot) 1 0.487908D+01 0.688338 1.584957 Vib (Bot) 2 0.155054D+01 0.190483 0.438602 Vib (Bot) 3 0.130584D+01 0.115890 0.266847 Vib (Bot) 4 0.103778D+01 0.016107 0.037087 Vib (Bot) 5 0.855797D+00 -0.067629 -0.155722 Vib (Bot) 6 0.736580D+00 -0.132780 -0.305737 Vib (Bot) 7 0.730419D+00 -0.136428 -0.314137 Vib (Bot) 8 0.440898D+00 -0.355662 -0.818943 Vib (Bot) 9 0.397536D+00 -0.400623 -0.922470 Vib (Bot) 10 0.344562D+00 -0.462732 -1.065480 Vib (Bot) 11 0.257010D+00 -0.590051 -1.358642 Vib (Bot) 12 0.236248D+00 -0.626632 -1.442873 Vib (V=0) 0.239314D+03 2.378968 5.477775 Vib (V=0) 1 0.540463D+01 0.732766 1.687257 Vib (V=0) 2 0.212916D+01 0.328209 0.755729 Vib (V=0) 3 0.189829D+01 0.278363 0.640954 Vib (V=0) 4 0.165195D+01 0.217998 0.501958 Vib (V=0) 5 0.149116D+01 0.173523 0.399551 Vib (V=0) 6 0.139025D+01 0.143094 0.329486 Vib (V=0) 7 0.138516D+01 0.141501 0.325817 Vib (V=0) 8 0.116663D+01 0.066932 0.154116 Vib (V=0) 9 0.113878D+01 0.056438 0.129954 Vib (V=0) 10 0.110723D+01 0.044236 0.101858 Vib (V=0) 11 0.106219D+01 0.026201 0.060330 Vib (V=0) 12 0.105300D+01 0.022430 0.051647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002768 13.821885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015098 -0.000014514 -0.000019320 2 6 -0.000006216 0.000012255 0.000005905 3 6 0.000021224 0.000027588 -0.000036247 4 6 -0.000043389 -0.000026075 0.000010428 5 6 0.000002960 0.000006596 0.000030163 6 6 -0.000005136 -0.000010802 -0.000013931 7 8 -0.000003956 0.000011794 -0.000010110 8 6 0.000010864 -0.000033954 0.000002501 9 6 0.000029293 0.000008869 0.000008434 10 6 0.000025370 -0.000015823 -0.000017797 11 6 -0.000006776 0.000006084 0.000013561 12 1 0.000011920 -0.000003196 -0.000004693 13 1 0.000002920 0.000005234 0.000005259 14 1 0.000005021 0.000004789 -0.000001341 15 1 -0.000002160 -0.000004165 0.000014519 16 1 -0.000007303 0.000009958 -0.000006110 17 8 -0.000001286 -0.000004617 0.000009470 18 8 0.000007130 0.000001562 0.000002114 19 1 -0.000004003 0.000003899 -0.000006955 20 1 -0.000016170 0.000009830 0.000005686 21 1 -0.000009950 0.000009221 0.000013517 22 1 0.000001294 -0.000003807 0.000006521 23 1 0.000003448 -0.000000726 -0.000011575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043389 RMS 0.000013974 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 --- -0.17021 0.00037 0.00410 0.00715 0.00848 Eigenvalues --- 0.01046 0.01161 0.01663 0.02063 0.02735 Eigenvalues --- 0.03233 0.03337 0.04370 0.05128 0.05227 Eigenvalues --- 0.05533 0.05590 0.06150 0.06311 0.06515 Eigenvalues --- 0.07038 0.07265 0.07654 0.08923 0.10016 Eigenvalues --- 0.11481 0.12609 0.13533 0.14614 0.15781 Eigenvalues --- 0.18443 0.18990 0.19515 0.21575 0.22364 Eigenvalues --- 0.27114 0.28179 0.28695 0.31166 0.31751 Eigenvalues --- 0.34108 0.35162 0.41471 0.41658 0.52480 Eigenvalues --- 0.57845 0.61879 0.67055 0.69230 0.79221 Eigenvalues --- 0.83377 0.84683 0.87457 0.88972 0.99223 Eigenvalues --- 1.06715 1.12032 1.17607 1.19603 1.40180 Eigenvalues --- 1.41765 1.99235 2.14017 Eigenvalue 1 is -1.70D-01 should be greater than 0.000000 Eigenvector: X1 X4 X9 X5 Z9 1 0.38736 0.38725 -0.38416 -0.38407 -0.30938 Z5 Z4 Z1 Y9 Y5 1 -0.30938 0.19021 0.19011 -0.13951 0.13950 Angle between quadratic step and forces= 77.16 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000052 0.000002 -0.000013 0.000004 -0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.71313 -0.00002 0.00000 -0.00015 -0.00007 2.71306 Y1 2.57520 -0.00001 0.00000 -0.00013 -0.00015 2.57505 Z1 0.21398 -0.00002 0.00000 0.00014 0.00013 0.21411 X2 4.46152 -0.00001 0.00000 0.00002 0.00006 4.46158 Y2 1.31994 0.00001 0.00000 0.00000 -0.00006 1.31988 Z2 -1.22505 0.00001 0.00000 0.00014 0.00013 -1.22493 X3 4.46139 0.00002 0.00000 -0.00009 -0.00012 4.46127 Y3 -1.32107 0.00003 0.00000 0.00009 0.00003 -1.32104 Z3 -1.22429 -0.00004 0.00000 -0.00034 -0.00035 -1.22464 X4 2.71267 -0.00004 0.00000 -0.00015 -0.00021 2.71245 Y4 -2.57538 -0.00003 0.00000 -0.00009 -0.00011 -2.57549 Z4 0.21494 0.00001 0.00000 -0.00027 -0.00028 0.21466 X5 -0.60997 0.00000 0.00000 0.00003 -0.00001 -0.60997 Y5 -1.29757 0.00001 0.00000 -0.00008 -0.00001 -1.29759 Z5 -2.14658 0.00003 0.00000 0.00016 0.00017 -2.14641 X6 -2.59792 -0.00001 0.00000 -0.00009 -0.00014 -2.59806 Y6 -2.16270 -0.00001 0.00000 0.00011 0.00023 -2.16248 Z6 -0.37549 -0.00001 0.00000 0.00016 0.00017 -0.37532 X7 -3.59798 0.00000 0.00000 -0.00025 -0.00024 -3.59822 Y7 0.00015 0.00001 0.00000 0.00028 0.00043 0.00058 Z7 0.75432 -0.00001 0.00000 -0.00030 -0.00029 0.75403 X8 -2.59773 0.00001 0.00000 0.00012 0.00018 -2.59755 Y8 2.16294 -0.00003 0.00000 0.00010 0.00022 2.16316 Z8 -0.37557 0.00000 0.00000 -0.00023 -0.00022 -0.37578 X9 -0.60991 0.00003 0.00000 0.00021 0.00024 -0.60967 Y9 1.29734 0.00001 0.00000 0.00002 0.00008 1.29743 Z9 -2.14669 0.00001 0.00000 -0.00001 -0.00001 -2.14669 X10 1.89873 0.00003 0.00000 -0.00058 -0.00052 1.89821 Y10 1.47326 -0.00002 0.00000 -0.00024 -0.00024 1.47302 Z10 2.73595 -0.00002 0.00000 -0.00005 -0.00005 2.73590 X11 1.89740 -0.00001 0.00000 0.00048 0.00045 1.89786 Y11 -1.47251 0.00001 0.00000 -0.00022 -0.00021 -1.47273 Z11 2.73617 0.00001 0.00000 0.00005 0.00005 2.73622 X12 2.46792 0.00001 0.00000 0.00032 0.00044 2.46836 Y12 4.57826 0.00000 0.00000 -0.00005 -0.00006 4.57820 Z12 -0.00186 0.00000 0.00000 0.00035 0.00034 -0.00151 X13 5.50915 0.00000 0.00000 0.00020 0.00026 5.50940 Y13 2.31426 0.00001 0.00000 0.00032 0.00023 2.31449 Z13 -2.64858 0.00001 0.00000 0.00049 0.00047 -2.64810 X14 5.50904 0.00001 0.00000 -0.00012 -0.00019 5.50885 Y14 -2.31638 0.00000 0.00000 0.00027 0.00018 -2.31620 Z14 -2.64709 0.00000 0.00000 -0.00049 -0.00051 -2.64760 X15 2.46733 0.00000 0.00000 0.00006 -0.00006 2.46728 Y15 -4.57846 0.00000 0.00000 -0.00016 -0.00017 -4.57863 Z15 -0.00051 0.00001 0.00000 -0.00002 -0.00002 -0.00053 X16 -0.02448 -0.00001 0.00000 -0.00037 -0.00044 -0.02492 Y16 -2.49567 0.00001 0.00000 -0.00001 0.00004 -2.49563 Z16 -3.64969 -0.00001 0.00000 -0.00006 -0.00005 -3.64975 X17 -3.31476 0.00000 0.00000 0.00007 -0.00003 -3.31480 Y17 -4.23116 0.00000 0.00000 0.00017 0.00031 -4.23085 Z17 0.14845 0.00001 0.00000 0.00066 0.00068 0.14912 X18 -3.31433 0.00001 0.00000 0.00041 0.00053 -3.31380 Y18 4.23147 0.00000 0.00000 0.00021 0.00035 4.23182 Z18 0.14839 0.00000 0.00000 -0.00019 -0.00017 0.14821 X19 -0.02451 0.00000 0.00000 0.00011 0.00017 -0.02433 Y19 2.49510 0.00000 0.00000 -0.00014 -0.00009 2.49501 Z19 -3.65008 -0.00001 0.00000 -0.00020 -0.00020 -3.65029 X20 0.10030 -0.00002 0.00000 -0.00112 -0.00105 0.09925 Y20 2.22701 0.00001 0.00000 -0.00082 -0.00077 2.22624 Z20 3.33155 0.00001 0.00000 -0.00083 -0.00083 3.33072 X21 3.27648 -0.00001 0.00000 -0.00160 -0.00152 3.27496 Y21 2.12384 0.00001 0.00000 0.00043 0.00040 2.12424 Z21 4.10733 0.00001 0.00000 0.00069 0.00068 4.10800 X22 0.09778 0.00000 0.00000 0.00099 0.00095 0.09873 Y22 -2.22453 0.00000 0.00000 -0.00092 -0.00087 -2.22540 Z22 3.33042 0.00001 0.00000 0.00078 0.00078 3.33120 X23 3.27315 0.00000 0.00000 0.00135 0.00131 3.27446 Y23 -2.12423 0.00000 0.00000 0.00029 0.00025 -2.12397 Z23 4.10906 -0.00001 0.00000 -0.00059 -0.00060 4.10846 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-6.460308D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RHF|3-21G|C10H10O3|SL4911|01-Dec-2 013|0||# freq rhf/3-21g geom=connectivity||TS_Exo_HF_Freq||0,1|C,1.435 72829,1.36273483,0.11323215|C,2.36093429,0.69848383,-0.64826985|C,2.36 086329,-0.69907817,-0.64786685|C,1.43548229,-1.36283017,0.11374115|C,- 0.32278071,-0.68664617,-1.13592185|C,-1.37475971,-1.14445317,-0.198699 85|O,-1.90396871,0.00008183,0.39916915|C,-1.37465871,1.14457883,-0.198 74085|C,-0.32275071,0.68652383,-1.13597785|C,1.00476229,0.77961583,1.4 4780315|C,1.00406329,-0.77922117,1.44791815|H,1.30596529,2.42271283,-0 .00098285|H,2.91531429,1.22465383,-1.40156585|H,2.91525929,-1.22577717 ,-1.40078185|H,1.30565729,-2.42281717,-0.00026885|H,-0.01295471,-1.320 65217,-1.93133485|O,-1.75409771,-2.23903517,0.07855415|O,-1.75386671,2 .23919883,0.07852415|H,-0.01296771,1.32034883,-1.93154085|H,0.05307429 ,1.17848483,1.76298215|H,1.73383829,1.12388583,2.17350315|H,0.05174229 ,-1.17717117,1.76238415|H,1.73207429,-1.12409217,2.17442215||Version=E M64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD=4.480e-009|RMSF=1.397e- 005|ZeroPoint=0.1954527|Thermal=0.2049128|Dipole=2.168486,-0.0000352,- 0.8683837|DipoleDeriv=-0.4740777,-0.1037559,-0.1626453,0.0439031,0.108 2031,0.0299307,0.1459899,0.1973278,0.1870262,0.0006066,-0.0409875,-0.0 731408,-0.3933903,-0.0948026,-0.2564873,-0.357004,-0.3638719,-0.188650 3,0.0008864,0.0408052,-0.07309,0.3930538,-0.0946251,0.2564245,-0.35711 22,0.3639067,-0.188965,-0.4739413,0.1039514,-0.1627461,-0.0437201,0.10 81256,-0.0298909,0.1457664,-0.1973477,0.1870546,-0.1362157,-0.3395628, 0.1280431,-0.6641436,-0.0849719,-0.1057947,0.3012112,0.172596,-0.04992 78,1.2860714,0.1961553,-0.1455465,0.422552,1.7655455,0.0170603,-0.6880 763,-0.1327743,0.6152961,-0.7247816,-0.0000249,0.1857341,0.0000312,-1. 3459765,0.0000043,0.2937048,-0.0000185,-0.5373452,1.2859133,-0.19608,- 0.1455725,-0.4225096,1.7656934,-0.0170512,-0.6879538,0.1328241,0.61526 62,-0.1357535,0.3395817,0.1280966,0.6641428,-0.0850582,0.105745,0.3011 093,-0.1726496,-0.0498508,0.1749891,-0.0464458,-0.0112063,0.0244987,-0 .041813,0.0257573,0.0521543,0.032752,0.0140129,0.1749561,0.0462733,-0. 0111734,-0.0245348,-0.0418253,-0.0256734,0.0523368,-0.0327149,0.013996 ,0.1113491,-0.0035184,0.0227805,0.0030039,-0.0389973,0.0184876,0.02135 02,0.0086726,0.0423404,0.1056921,-0.0030424,0.0865951,-0.0441084,0.044 42,0.0436226,0.1563849,0.0866304,0.025741,0.1056662,0.00309,0.086579,0 .044216,0.0443211,-0.0436568,0.1563747,-0.0866567,0.02582,0.1112795,0. 0035293,0.0227847,-0.0030023,-0.0390367,-0.0184538,0.021326,-0.0086717 ,0.0423558,0.0149075,0.0334852,0.005205,-0.0238561,0.0566241,-0.033247 3,0.0076178,0.0069843,0.0462655,-0.7085429,-0.2780485,0.0505046,-0.410 9017,-1.1402677,0.0121075,0.258355,0.1999268,-0.4478657,-0.7084568,0.2 780035,0.0505061,0.4108247,-1.1403403,-0.0121144,0.258265,-0.1999542,- 0.4478473,0.0148739,-0.0334776,0.0052058,0.0238784,0.0566083,0.0332606 ,0.0075991,-0.0069692,0.0462359,-0.0141737,0.0690589,0.0802827,0.04123 92,0.0314082,-0.0096557,0.0073681,0.0044963,0.0688321,0.0013759,-0.049 5382,-0.0737408,-0.0279747,0.0676648,-0.0087973,-0.0520057,-0.0781376, -0.0442836,-0.0142543,-0.0689787,0.0802576,-0.0412219,0.0314918,0.0094 875,0.0072817,-0.0045468,0.0689179,0.0016303,0.0495267,-0.0737134,0.02 80197,0.0676086,0.0089348,-0.052043,0.078196,-0.0444249|Polar=102.6361 712,0.0004774,111.37717,-5.197118,-0.0026949,74.904872|PolarDeriv=-16. 668477,-4.8016623,2.5973949,-10.0788971,0.4509345,-1.8699058,1.9147441 ,2.7161473,-0.4281686,0.5582322,1.8000578,1.9961599,3.8354206,0.201019 3,3.9962732,2.3882171,3.8776106,2.2514215,14.2714708,2.6865117,-0.1836 025,5.8577574,0.8459353,0.7222009,-11.6887671,-1.8155262,1.4879404,-12 .1921621,-0.3508832,-4.4237228,-4.1524052,0.7212413,-0.7707378,-4.4723 808,-2.5923835,-1.4493646,14.2691175,-2.6874807,-0.1833314,5.8615856,- 0.8488176,0.7253185,11.6817623,-1.8187598,-1.4869625,12.1891707,-0.353 258,4.42282,-4.1534746,-0.7206155,-0.767934,-4.4767068,2.5947401,-1.45 39881,-16.6606774,4.8018865,2.5952703,-10.0790422,-0.4469402,-1.868885 7,-1.9091582,2.716763,0.4297055,-0.5574578,1.7996789,-1.9959952,3.8338 66,-0.2011187,3.996379,2.3881149,-3.8804285,2.259171,-1.9274144,-10.77 69365,-5.282983,3.3323781,-1.7950574,1.0505045,-23.6924472,-1.3659134, -3.9766365,-12.5325177,0.7551959,-2.9349007,8.1746052,-2.4304168,1.163 1107,3.6307604,-0.4378598,0.5522253,7.9383256,6.9711133,5.1204151,-0.4 007775,-0.9727757,-0.1671423,7.4512998,4.3885454,8.3442075,0.6069056,- 1.7767959,-0.5791794,-10.8065134,-3.1914016,-3.8725244,-1.8010573,2.85 10163,-1.5952076,-3.4752176,0.0004742,-0.4852715,2.8528171,-0.0002113, -0.7501705,0.000455,1.1790311,-0.000612,-0.0008165,-0.2559835,-0.00005 95,4.179302,-0.0004031,0.7525404,-2.4472843,0.0000008,2.6751471,7.9352 008,-6.9694194,5.120756,-0.3990412,0.9721722,-0.1674948,-7.4496648,4.3 870108,-8.3452179,-0.6078967,-1.776839,0.5798399,-10.7991937,3.18957,- 3.8739025,-1.8018101,-2.8499538,-1.5952037,-1.9138514,10.7766785,-5.28 59031,3.334554,1.7938262,1.0515933,23.6946324,-1.361973,3.9775863,12.5 335216,0.7530772,2.9348321,8.1771465,2.4314061,1.1622821,3.6320185,0.4 360189,0.5548019,1.6922708,-1.4104905,-0.0032199,-1.3785934,-0.9680894 ,-1.7514437,-1.3568959,-0.049374,3.4910437,-0.0119348,-0.596795,-1.427 1917,-0.4058701,-0.4670365,-0.8961402,-1.4764932,-2.5519524,-1.8242429 ,1.7041377,1.4092679,-0.0083495,-1.3729,0.9695513,-1.7546364,1.3567365 ,-0.0531488,-3.4916806,0.0141871,-0.595858,1.4294753,-0.4006529,0.4664 358,-0.8964527,-1.4768753,2.5548236,-1.8359321,-0.2121446,1.3164847,-0 .1902568,-0.2572331,-0.1982006,-0.634944,-0.3166918,0.6467782,9.123771 5,-0.2849696,-0.4633398,0.1657511,-0.1042965,0.0251047,-0.6519826,-0.0 126738,1.4511376,-0.006048,4.0889306,2.0706717,1.1410286,-2.1008234,-0 .7265395,1.4550757,1.7314549,2.4439113,2.3285874,-1.6440569,-1.8134773 ,1.3118623,-2.7335539,-1.7639152,-1.2021108,3.8535736,2.5079723,-3.843 7687,4.0891608,-2.072483,1.142548,-2.0999096,0.7265415,1.453699,-1.733 0271,2.4461674,-2.3321244,1.6450001,-1.8144448,-1.3118824,-2.7323351,1 .7645966,-1.2036068,3.8506977,-2.5088049,-3.839474,-0.2132405,-1.31589 43,-0.1909845,-0.2575959,0.1983834,-0.6359043,0.3168612,0.6461389,-9.1 240363,0.2848964,-0.4615584,-0.1652968,-0.105208,-0.0251135,-0.6507956 ,-0.0137062,-1.4506844,-0.0062107,-0.2290806,0.3526885,0.9898438,-1.81 59946,0.5305958,0.2052202,-0.5143674,-0.4284,-2.8762409,-0.0384906,-2. 505062,-2.1636182,-1.4918105,0.5732621,-1.5683973,-0.8978979,-2.774688 7,-5.2750303,-7.6684922,-6.7743004,-3.9614809,0.5817537,0.5204819,-0.2 532288,-9.7928255,-7.1470923,-14.9026419,-0.606716,1.6441188,-0.642184 4,4.279076,1.0978485,1.7775864,-1.2379679,-4.2748423,1.6952934,-7.6659 158,6.7735237,-3.9613325,0.5814341,-0.5202552,-0.2532775,9.7906733,-7. 1452434,14.9041546,0.6073006,1.64391,0.6420934,4.2766758,-1.0972033,1. 7779367,-1.2373138,4.274761,1.6950225,-0.2304753,-0.3532458,0.9900356, -1.8169266,-0.5302449,0.2046475,0.5138421,-0.4286324,2.8752611,0.03846 24,-2.5048542,2.1635542,-1.4934816,-0.5730506,-1.5679003,-0.8984671,2. 7751339,-5.2770983,-2.8471913,1.605689,-0.8675217,1.8079646,-0.5207569 ,-1.1624187,0.6832578,-1.3016103,1.1606991,-0.3040875,1.1238237,1.0644 864,-0.0022674,-0.4760362,0.4680704,-1.7445522,1.4975275,1.906649,3.29 16885,1.7069631,0.8864899,3.0213949,1.203381,2.7821049,0.8691039,1.323 5082,1.719507,0.602758,2.3127774,1.6747939,1.3150645,1.1238521,1.18051 09,2.99934,2.7335653,6.2485647,-2.8511825,-1.6047137,-0.8660394,1.8072 052,0.5190902,-1.1619953,-0.6830089,-1.3008794,-1.1564542,0.3032429,1. 1209713,-1.0632695,-0.0028007,0.4749462,0.4655039,-1.7450709,-1.495185 4,1.9037859,3.2830576,-1.7053261,0.8864944,3.0188897,-1.2030045,2.7810 833,-0.8679694,1.3225513,-1.721688,-0.6025717,2.3155383,-1.6783681,1.3 127071,-1.1229718,1.1822915,2.9975356,-2.7375241,6.2594867|HyperPolar= -371.5215464,-0.0111132,41.4209627,0.0048957,-148.0548197,0.0088623,-2 5.1643036,-5.2574252,-0.0039419,-36.9760529|PG=C01 [X(C10H10O3)]|NImag =1||0.31008218,-0.16504402,0.76626677,-0.23663676,0.01516527,0.4975416 3,-0.20027878,0.11501628,0.15850779,0.48456968,0.02791799,-0.20429099, -0.07900272,-0.00323140,0.71095823,0.12590539,-0.08463231,-0.21596176, -0.31118894,-0.05431315,0.53788312,0.03769984,0.02948112,-0.00134719,- 0.10824693,0.02647627,0.04181286,0.48472455,0.09972279,-0.04350975,-0. 01435912,-0.02646215,-0.30681247,0.04314486,0.00316857,0.71108789,-0.0 2950867,-0.02544849,0.01045516,0.04181503,-0.04303425,-0.13020322,-0.3 1126133,0.05420377,0.53776037,-0.08330521,0.00347433,0.00196373,0.0376 6960,-0.09974586,-0.02945970,-0.20042688,-0.02795120,0.12601233,0.3103 4122,-0.00345511,-0.00433463,0.00563842,-0.02949838,-0.04347280,0.0254 7339,-0.11503701,-0.20423828,0.08465291,0.16505391,0.76624011,0.001956 55,-0.00563873,-0.00554550,-0.00132224,0.01437549,0.01043968,0.1586356 5,0.07900913,-0.21604542,-0.23686029,-0.01521011,0.49755360,0.02671351 ,-0.00340633,0.00161476,-0.02743085,0.03413960,0.00781796,-0.03831222, -0.05521209,0.01559202,0.07168918,-0.00657490,0.01431841,0.30412075,-0 .08562827,-0.00444809,-0.00735929,0.02668186,-0.06679852,-0.02692522,0 .03522749,0.06105444,-0.02612539,-0.08143046,-0.01345691,-0.00844610,0 .01554313,0.77268040,0.03593258,-0.00620511,-0.00003600,-0.01090083,0. 03388426,0.01529925,-0.02215603,-0.03362004,0.00985120,0.04998569,-0.0 0679503,-0.00612196,-0.26151948,0.20204211,0.51829345,0.00519349,-0.00 110707,-0.00019062,0.00244773,0.00054757,0.00143453,-0.00095951,0.0034 9077,-0.00144508,-0.02341401,0.00044151,-0.00483349,-0.13195325,-0.035 26022,0.06009369,0.46179997,-0.00070403,-0.00253146,-0.00041560,0.0008 0833,-0.00075748,0.00067032,0.00228844,-0.00112567,0.00114855,-0.00154 835,0.00305382,-0.00481433,-0.01078015,-0.10148581,0.00297896,0.261580 88,1.12193080,-0.02258786,0.00230399,0.00113260,-0.00132439,-0.0152214 2,-0.00932530,0.00615678,0.00530415,-0.00474696,-0.00533710,-0.0016383 2,0.00895194,0.05026084,0.00093884,-0.13478842,-0.18043617,-0.18319561 ,0.40916145,0.00376843,0.00029793,0.00056969,-0.00138299,0.00293442,0. 00113829,-0.00138402,-0.00293315,0.00113999,0.00376460,-0.00029917,0.0 0056734,-0.01616857,0.02924550,0.03774481,-0.13154289,0.02255511,0.062 36374,0.24288150,0.00794109,-0.00084085,0.00111828,0.00267948,0.003470 09,0.00196492,-0.00267634,0.00347517,-0.00196907,-0.00794342,-0.000840 52,-0.00111690,0.01984150,-0.01444479,-0.01504728,0.03189270,-0.122310 14,-0.03664120,-0.00001011,0.47304612,0.00170706,-0.00027035,-0.002532 91,0.00085181,0.00070016,0.00234755,0.00085069,-0.00069813,0.00234959, 0.00170449,0.00026760,-0.00253484,0.03356330,-0.01611086,-0.01994853,0 .06073393,-0.02603666,-0.13329640,-0.18632731,0.00002038,0.25317123,-0 .02341089,-0.00044065,-0.00482799,-0.00096059,-0.00348628,-0.00144215, 0.00244503,-0.00055067,0.00143822,0.00519455,0.00110541,-0.00019089,-0 .01408618,0.01546359,0.00866682,0.02501246,-0.01684353,-0.03474269,-0. 13154113,-0.03187629,0.06072752,0.46169067,0.00155173,0.00305354,0.004 81339,-0.00228973,-0.00112516,-0.00114937,-0.00080895,-0.00075804,-0.0 0066917,0.00070425,-0.00253170,0.00041438,0.03108490,-0.03390042,-0.02 785154,0.01682862,-0.12997847,-0.02069810,-0.02254431,-0.12227014,0.02 601431,-0.26151160,1.12196306,-0.00533395,0.00164344,0.00894667,0.0061 5327,-0.00530752,-0.00474220,-0.00131871,0.01521184,-0.00933063,-0.022 57501,-0.00229903,0.00113143,0.02392902,-0.03942397,-0.00408224,-0.034 74584,0.02070870,0.03064453,0.06235925,0.03661689,-0.13329376,-0.18039 199,0.18322800,0.40914400,0.07171148,0.00656568,0.01430751,-0.03831217 ,0.05523302,0.01557114,-0.02743557,-0.03414759,0.00784230,0.02673679,0 .00339791,0.00161772,-0.09365869,0.05309761,0.00777732,-0.01409130,-0. 03109466,0.02395006,-0.01617788,-0.01984297,0.03357023,-0.13191863,0.0 1078274,0.05024055,0.30404317,0.08144135,-0.01347206,0.00844003,-0.035 21718,0.06107315,0.02609833,-0.02669688,-0.06678433,0.02695737,0.08562 030,-0.00446040,0.00736866,-0.05309301,-0.38573160,-0.03080001,-0.0154 6717,-0.03390470,0.03944029,-0.02924560,-0.01443827,0.01610684,0.03526 258,-0.10148784,-0.00094862,-0.01555033,0.77261606,0.04998380,0.006785 77,-0.00613456,-0.02214450,0.03362235,0.00983570,-0.01090532,-0.033866 37,0.01531089,0.03592132,0.00620070,-0.00003523,0.00778862,0.03082787, -0.12912004,0.00867685,0.02785616,-0.00408459,0.03775510,0.01504988,-0 .01995343,0.06006065,-0.00298009,-0.13477601,-0.26150417,-0.20208013,0 .51837315,-0.08234137,-0.00574648,0.03182729,-0.01211619,-0.00124553,0 .03201949,-0.00922092,-0.00890158,0.00021816,0.00705848,0.01145084,-0. 00461977,-0.00187618,0.00890070,-0.00360409,-0.00013659,-0.00269446,0. 00178822,0.00051366,0.00085484,0.00141472,0.00055386,-0.00210532,-0.00 499288,-0.01043903,-0.00603856,-0.01232364,0.66758647,-0.00123822,-0.1 1981195,0.02877618,0.00061112,0.02222946,-0.01461030,-0.00664256,-0.00 582851,0.00161402,0.00537957,-0.01830977,-0.01272905,0.00005737,0.0003 9368,0.00051456,-0.00060783,0.00043085,-0.00058559,-0.00031236,-0.0006 2067,-0.00069809,0.00187096,-0.00090973,0.00132415,-0.00109723,0.00036 452,-0.00277084,-0.03451685,0.49859963,0.04547160,0.03219873,-0.162894 39,0.00927738,0.01020106,-0.02112030,-0.00163958,0.00195686,0.00177783 ,0.00016263,-0.03703963,0.00407346,-0.00048108,0.00569405,-0.00167345, -0.00095582,0.00079477,0.00206841,-0.00044745,-0.00072472,-0.00147672, -0.00039601,-0.00048831,-0.00004506,-0.00728701,-0.00323453,-0.0114748 7,0.00067230,0.05034877,0.54431589,0.00704921,-0.01141984,-0.00460994, -0.00921576,0.00890622,0.00021336,-0.01212268,0.00126691,0.03203423,-0 .08238519,0.00575960,0.03185982,-0.01043940,0.00604630,-0.01231774,0.0 0054873,0.00210350,-0.00499834,0.00051154,-0.00085526,0.00141542,-0.00 013480,0.00269311,0.00178046,-0.00188573,-0.00890301,-0.00360784,-0.08 870306,0.00130401,0.00697048,0.66752993,-0.00538017,-0.01828405,0.0127 4491,0.00664150,-0.00583310,-0.00161741,-0.00060427,0.02222901,0.01459 090,0.00126810,-0.11984474,-0.02882635,0.00110056,0.00036669,0.0027755 2,-0.00187552,-0.00092483,-0.00132303,0.00032185,-0.00062130,0.0007087 6,0.00060955,0.00043456,0.00058548,-0.00005798,0.00039453,-0.00051589, -0.00139384,-0.15612624,-0.00579725,0.03439633,0.49854442,0.00019858,0 .03705075,0.00406685,-0.00165111,-0.00194197,0.00178174,0.00927845,-0. 01022883,-0.02108411,0.04550219,-0.03222854,-0.16286865,-0.00730138,0. 00324222,-0.01149376,-0.00039563,0.00049868,-0.00005112,-0.00045293,0. 00072496,-0.00148229,-0.00095611,-0.00079814,0.00206792,-0.00048800,-0 .00570496,-0.00167817,0.00699589,0.00579503,-0.08704434,0.00074670,-0. 05031065,0.54441758,-0.05616046,0.03531967,0.00890109,0.00346006,0.032 34534,-0.00266393,-0.00035207,-0.00088280,0.00959513,0.00001495,-0.001 90618,0.00044371,-0.00078423,0.00207232,-0.00157408,-0.00014845,-0.000 80580,0.00081473,-0.00026172,0.00037419,-0.00011307,0.00129773,-0.0042 5218,-0.00102540,-0.00404655,-0.00767927,-0.00095024,0.00436270,-0.008 68354,-0.00060685,0.00062496,-0.00306242,0.00101594,0.05206858,0.04423 355,-0.36848241,0.03562353,-0.00126493,-0.01059699,0.00464377,0.003083 59,0.00068154,-0.00009665,-0.00069947,0.00042020,0.00021287,0.00055345 ,-0.00010621,-0.00034176,-0.00001164,-0.00028712,0.00011531,0.00007242 ,0.00047027,-0.00016182,-0.00020285,-0.00205500,-0.00047893,-0.0010674 2,-0.00154126,0.00063804,0.00212355,-0.00765326,-0.00164841,-0.0002089 1,0.00076622,0.00110522,-0.04593443,0.38689498,0.00750553,0.03651520,- 0.06341550,0.00119088,-0.02023339,0.00596513,0.00538044,-0.00319045,0. 00326748,0.00113661,-0.00156750,-0.00103089,-0.00098084,0.00183970,-0. 00145342,-0.00018100,0.00004055,0.00018277,-0.00007683,-0.00052466,0.0 0026413,0.00089854,-0.00024699,-0.00064639,-0.00279052,-0.00617561,-0. 00071613,-0.00177692,0.03305233,0.00003696,0.00230683,-0.00133780,-0.0 0624726,-0.00926296,-0.03833341,0.06430137,-0.00197823,-0.01429481,0.0 2255725,-0.14210492,-0.06818059,0.11864245,0.00549011,-0.00182826,-0.0 0122098,0.00668557,0.00106738,0.00372653,-0.00057290,0.00291795,-0.001 68409,-0.00030375,0.00000821,0.00118326,-0.00005095,-0.00027545,-0.000 34385,0.00038935,0.00017102,0.00036370,-0.00181600,-0.00292817,-0.0009 3367,0.00262130,0.00510531,0.00109898,-0.00050289,0.00003035,-0.000899 29,-0.00301869,-0.00079120,-0.00319898,0.13733533,0.01092534,0.0133320 5,-0.01745840,-0.07217983,-0.14342064,0.10666251,-0.02132747,-0.013276 95,0.02868599,0.00131312,-0.00651032,-0.00152548,0.00065086,-0.0003928 5,0.00012704,0.00013633,-0.00021581,-0.00005140,0.00001562,0.00002685, 0.00007574,0.00000874,-0.00003702,-0.00042767,0.00002229,0.00036065,0. 00055091,0.00383716,-0.00142612,-0.00099800,0.00042165,-0.00016566,-0. 00025253,-0.00110041,0.00080021,-0.00044343,0.07918183,0.14969778,0.01 316556,0.01223992,-0.00978214,0.12109586,0.11129013,-0.20814007,0.0005 2197,-0.00739006,0.00402693,0.00442666,-0.00033170,0.00349672,-0.00088 232,0.00219619,-0.00117462,-0.00022098,-0.00016026,0.00059686,-0.00007 783,-0.00008492,-0.00002358,-0.00006164,0.00017202,0.00037305,-0.00112 853,-0.00234058,-0.00100744,0.00739302,0.00005596,0.00174928,-0.000679 44,-0.00072089,-0.00031979,-0.00394310,-0.00142122,-0.00192809,-0.1378 1825,-0.11430718,0.21350815,0.00668284,-0.00106680,0.00372463,0.005493 47,0.00182017,-0.00122804,-0.14211179,0.06826339,0.11858828,-0.0019912 5,0.01430902,0.02255979,-0.00181379,0.00292518,-0.00093271,0.00038954, -0.00017097,0.00036335,-0.00005056,0.00027578,-0.00034377,-0.00030432, -0.00000807,0.00118276,-0.00057081,-0.00291564,-0.00168228,-0.00050232 ,-0.00003081,-0.00089695,0.00262162,-0.00510481,0.00110247,0.00011905, -0.00015822,-0.00004960,-0.00241840,0.00003415,-0.00255135,0.13735138, -0.00131030,-0.00651012,0.00153045,0.02132589,-0.01328833,-0.02867208, 0.07226714,-0.14357102,-0.10670889,-0.01092256,0.01333204,0.01744625,- 0.00002283,0.00036198,-0.00055178,-0.00000905,-0.00003689,0.00042829,- 0.00001574,0.00002679,-0.00007595,-0.00013642,-0.00021575,0.00005172,- 0.00065211,-0.00039421,-0.00012771,-0.00042193,-0.00016513,0.00025228, -0.00383343,-0.00142426,0.00099762,0.00161103,-0.00047839,-0.00067985, -0.00003520,0.00108875,0.00053093,-0.07927001,0.14985494,0.00442662,0. 00033740,0.00349457,0.00051071,0.00739622,0.00403736,0.12104338,-0.111 32774,-0.20798466,0.01317272,-0.01225492,-0.00978571,-0.00112697,0.002 33835,-0.00100615,-0.00006150,-0.00017240,0.00037219,-0.00007742,0.000 08529,-0.00002327,-0.00022150,0.00016070,0.00059669,-0.00088018,-0.002 19443,-0.00117324,-0.00067856,0.00072110,-0.00031780,0.00739602,-0.000 05613,0.00175293,-0.00010500,0.00002646,-0.00002924,-0.00255213,-0.000 53190,-0.00074592,-0.13776487,0.11434942,0.21334424,0.00000988,0.00190 646,0.00044503,-0.00035167,0.00088177,0.00959287,0.00345890,-0.0323547 2,-0.00265068,-0.05618477,-0.03533175,0.00890907,-0.00404092,0.0076716 4,-0.00094840,0.00129851,0.00425245,-0.00102686,-0.00026144,-0.0003743 5,-0.00011257,-0.00014784,0.00080560,0.00081293,-0.00078285,-0.0020680 3,-0.00157201,0.00062571,0.00306437,0.00101582,0.00436519,0.00868876,- 0.00061235,-0.00029640,-0.00013699,-0.00030394,0.00011917,-0.00161177, -0.00010393,-0.00301762,0.00109746,-0.00394420,0.05208557,0.00070102,0 .00042005,-0.00021399,-0.00308266,0.00068419,0.00009652,0.00125945,-0. 01060068,-0.00463718,-0.04425100,-0.36849718,-0.03555899,0.00106594,-0 .00153888,-0.00063809,0.00020248,-0.00205585,0.00047955,-0.00007235,0. 00047071,0.00016176,0.00001121,-0.00028740,-0.00011501,-0.00055428,-0. 00010743,0.00034094,0.00021192,0.00076532,-0.00110639,-0.00212657,-0.0 0766049,0.00165151,0.00013690,-0.00002700,0.00010772,0.00015806,-0.000 47810,-0.00002614,0.00079118,0.00080216,0.00142101,0.04595919,0.386916 08,0.00113286,0.00156799,-0.00102971,0.00538308,0.00318813,0.00326864, 0.00120440,0.02024529,0.00595763,0.00750790,-0.03646022,-0.06339384,-0 .00278874,0.00617398,-0.00071526,0.00089915,0.00024833,-0.00064766,-0. 00007676,0.00052479,0.00026424,-0.00018106,-0.00004050,0.00018249,-0.0 0097980,-0.00183784,-0.00145303,0.00231851,0.00133677,-0.00624563,-0.0 0178709,-0.03304654,0.00004457,-0.00030416,-0.00010777,-0.00004608,-0. 00004977,0.00067911,-0.00003021,-0.00319973,0.00044439,-0.00193053,-0. 00927854,0.03826205,0.06427952,-0.00764761,-0.00097660,-0.00077729,0.0 0371290,-0.00690701,-0.00166785,0.00263528,0.00832519,-0.00772853,-0.0 1658881,-0.00335570,-0.00899317,-0.06692492,0.04320821,0.09315695,-0.0 0369619,0.01803056,0.01447615,-0.00321712,0.00129291,0.00450508,0.0039 0664,-0.00314675,0.00370523,0.00709329,0.00732014,0.00110094,0.0006225 8,0.00017378,0.00057576,0.00021408,0.00044247,-0.00043819,0.00002954,- 0.00007690,0.00014166,0.00020239,-0.00017437,0.00020380,0.00011974,0.0 0008965,0.00059813,0.00127557,-0.00004228,0.00058727,0.08111195,0.0015 3045,-0.00054649,0.00017379,-0.00032962,0.00080862,0.00022323,-0.00069 066,-0.00077159,0.00119469,0.00190155,0.00132618,0.00182778,0.05698725 ,-0.18662262,-0.15202078,-0.00183082,0.00949891,0.01112398,-0.00423502 ,0.00335384,0.00242386,-0.00469502,-0.00732707,0.00104486,0.01231801,- 0.00916933,-0.02755252,-0.00010112,-0.00006880,-0.00015423,0.00019540, -0.00028307,0.00047889,-0.00015802,-0.00001654,-0.00017249,-0.00011183 ,-0.00004942,-0.00003753,-0.00012916,0.00019375,-0.00013350,0.00011459 ,0.00018366,0.00035522,-0.06431947,0.18863074,-0.00548708,0.00016020,- 0.00046918,0.00282087,-0.00574666,-0.00126044,0.00343587,0.00701990,-0 .00197651,-0.01055773,-0.00212022,-0.00609586,0.10067912,-0.16313584,- 0.24915099,-0.00150369,-0.01646279,-0.00899434,0.00302056,-0.00208243, -0.00074252,0.00554570,0.00564948,-0.00027099,-0.00104334,0.01117882,0 .01369041,0.00069800,0.00026934,0.00040162,0.00022480,0.00047607,-0.00 046192,0.00010562,-0.00004081,0.00019899,0.00017376,-0.00000880,0.0001 2657,-0.00012739,0.00008147,0.00017522,0.00026066,0.00066682,0.0000838 7,-0.09379528,0.16275996,0.25392511,-0.00225992,0.00034138,0.00027715, -0.00025797,-0.00130758,-0.00092717,0.00037273,0.00011427,-0.00120236, 0.00188951,-0.00090817,0.00188891,0.00085779,-0.03911133,0.01445064,-0 .18960611,-0.25005142,0.07911090,0.02822320,0.02054767,-0.00755499,-0. 00328864,-0.00011996,0.00822339,-0.00130422,0.00134695,0.00696263,-0.0 0027775,0.00013541,0.00020667,-0.00061371,-0.00043520,-0.00015921,0.00 009629,0.00004564,0.00005868,0.00024890,-0.00007555,0.00020029,-0.0000 0413,0.00004434,0.00012226,0.00119005,-0.00041081,0.00006652,-0.000064 57,0.00084770,-0.00033580,0.16528845,-0.00504091,0.00124984,0.00060689 ,0.00063327,-0.00359318,-0.00230245,0.00075942,0.00275829,-0.00185616, 0.00039957,-0.00269093,0.00401233,-0.01807997,-0.02313829,0.01090031,- 0.24890234,-0.76047511,0.18116446,-0.01079396,-0.10569017,0.00419554,0 .01631605,0.02512489,-0.01950401,0.00017005,0.00683859,0.00548760,0.00 138921,-0.00021622,0.00017401,-0.00130809,0.00039591,0.00034848,0.0004 7224,0.00020340,0.00000412,0.00026760,0.00005952,0.00024837,0.00009285 ,0.00006953,0.00028450,-0.00242575,0.00115881,-0.00021917,-0.00102789, 0.00002642,0.00280668,0.26946173,0.87352176,0.00617612,-0.00066418,-0. 00079686,-0.00020812,0.00480351,0.00284098,-0.00180402,-0.00268983,0.0 0195431,0.00229099,0.00095665,-0.00326809,0.01848748,0.03793992,0.0081 5122,0.08096160,0.18238016,-0.14460724,-0.01076326,-0.02689385,0.02746 661,0.00793625,0.00168260,-0.00456148,0.00158209,-0.00645432,-0.003434 89,-0.00119153,0.00021108,-0.00045738,0.00135754,-0.00014923,-0.001472 78,-0.00012739,-0.00005538,0.00011373,-0.00039924,-0.00000682,-0.00022 066,-0.00025448,-0.00013460,-0.00015653,0.00040818,-0.00025649,-0.0002 6735,-0.00235748,-0.00157031,0.00128759,-0.09801835,-0.18842367,0.1138 3050,0.00188911,0.00090877,0.00188903,0.00037298,-0.00011631,-0.001202 22,-0.00025684,0.00130794,-0.00092820,-0.00226005,-0.00034079,0.000277 57,-0.00130355,-0.00134701,0.00696189,-0.00329012,0.00012280,0.0082246 0,0.02822355,-0.02055753,-0.00755485,-0.18954717,0.24998851,0.07908683 ,0.00086676,0.03909946,0.01444699,-0.00061380,0.00043304,-0.00016040,- 0.00027730,-0.00013552,0.00020671,0.00119012,0.00041060,0.00006584,-0. 00000408,-0.00004412,0.00012237,0.00024890,0.00007569,0.00020029,0.000 09605,-0.00004550,0.00005870,-0.00054967,0.00247415,-0.00185485,0.0011 0934,-0.00181826,-0.00151694,0.16521786,-0.00039988,-0.00269192,-0.004 01272,-0.00075804,0.00276053,0.00185596,-0.00063487,-0.00359160,0.0023 0370,0.00503914,0.00124895,-0.00060628,-0.00016623,0.00683690,-0.00548 803,-0.01631509,0.02512621,0.01950237,0.01078141,-0.10568939,-0.004191 93,0.24883694,-0.76054750,-0.18118194,0.01807217,-0.02313906,-0.010900 02,0.00130990,0.00039182,-0.00035128,-0.00138933,-0.00021722,-0.000173 46,0.00242524,0.00115805,0.00021827,-0.00009310,0.00006932,-0.00028453 ,-0.00026763,0.00005940,-0.00024853,-0.00047175,0.00020340,-0.00000399 ,0.00143937,-0.00042487,-0.00007305,0.00181701,-0.01414426,-0.00293676 ,-0.26937725,0.87359582,0.00228795,-0.00095776,-0.00326626,-0.00180192 ,0.00268967,0.00195225,-0.00020939,-0.00479878,0.00284191,0.00617101,0 .00066266,-0.00079555,0.00158681,0.00645037,-0.00343488,0.00793683,-0. 00168310,-0.00456126,-0.01075830,0.02689554,0.02746760,0.08094008,-0.1 8239871,-0.14462003,0.01847441,-0.03793262,0.00815483,0.00135511,0.000 14171,-0.00147587,-0.00118790,-0.00021158,-0.00045653,0.00040724,0.000 25593,-0.00026763,-0.00025454,0.00013442,-0.00015662,-0.00039898,0.000 00669,-0.00022056,-0.00012692,0.00005534,0.00011387,-0.00052178,-0.001 32958,0.00059861,-0.00151668,0.00293691,0.00118702,-0.09799226,0.18843 824,0.11383406,-0.01659378,0.00335816,-0.00899584,0.00263444,-0.008329 98,-0.00772432,0.00371525,0.00690835,-0.00167378,-0.00765022,0.0009784 6,-0.00077813,0.00709093,-0.00732748,0.00110836,0.00390775,0.00314630, 0.00370298,-0.00321692,-0.00129259,0.00450615,-0.00369673,-0.01802519, 0.01447673,-0.06690786,-0.04318395,0.09316191,0.00021107,-0.00044259,- 0.00043925,0.00062340,-0.00017373,0.00057677,0.00127656,0.00004265,0.0 0058720,0.00012029,-0.00008910,0.00059863,0.00020230,0.00017439,0.0002 0364,0.00002904,0.00007714,0.00014129,-0.00255153,0.00032049,-0.002223 45,-0.00055023,-0.00143995,-0.00052079,-0.00006498,0.00102735,-0.00235 655,0.08110430,-0.00190138,0.00132629,-0.00182918,0.00069135,-0.000772 93,-0.00119302,0.00032976,0.00080954,-0.00022429,-0.00153175,-0.000546 53,-0.00017424,-0.01231886,-0.00917304,0.02756159,0.00469591,-0.007329 55,-0.00104375,0.00423682,0.00335454,-0.00242452,0.00182943,0.00950077 ,-0.01112874,-0.05696310,-0.18655995,0.15201309,-0.00019680,-0.0002833 4,-0.00047863,0.00010137,-0.00006889,0.00015479,-0.00011492,0.00018376 ,-0.00035559,0.00012932,0.00019388,0.00013335,0.00011171,-0.00004937,0 .00003753,0.00015809,-0.00001651,0.00017267,-0.00032065,0.00114342,-0. 00120765,-0.00247506,-0.00042475,0.00132942,-0.00084693,0.00002561,0.0 0157104,0.06429648,0.18857275,-0.01055950,0.00212093,-0.00609573,0.003 43507,-0.00702143,-0.00197257,0.00282184,0.00574631,-0.00126459,-0.005 48802,-0.00015931,-0.00046962,-0.00104170,-0.01117863,0.01369001,0.005 54425,-0.00564861,-0.00027187,0.00302037,0.00208232,-0.00074267,-0.001 50360,0.01645921,-0.00899483,0.10068830,0.16313545,-0.24923762,0.00022 258,-0.00047550,-0.00046163,0.00069872,-0.00026955,0.00040257,0.000261 08,-0.00066679,0.00008420,-0.00012722,-0.00008137,0.00017537,0.0001735 9,0.00000888,0.00012650,0.00010533,0.00004094,0.00019879,-0.00222301,0 .00120722,-0.00095653,-0.00185449,0.00007315,0.00059862,-0.00033446,-0 .00280681,0.00128710,-0.09380351,-0.16275649,0.25401273,-0.00503334,0. 00250249,0.00116727,-0.00036657,-0.00076314,0.00126320,-0.00012651,-0. 00095249,-0.00017326,0.00077917,-0.00100106,-0.00007514,-0.00009879,0. 00040332,-0.00014345,-0.00006354,-0.00023666,0.00027745,-0.00107368,-0 .00037065,-0.00061138,-0.00130769,0.00075627,-0.00424033,-0.00073078,- 0.00015290,-0.00036848,-0.29301654,0.09571239,0.07621863,0.00418106,-0 .00225275,-0.00287308,0.00010220,-0.00050999,0.00032527,0.00006973,0.0 0024193,0.00033594,-0.00005180,0.00004559,-0.00002701,0.00000370,-0.00 012758,-0.00027124,0.00000170,-0.00004661,0.00002832,0.00005789,0.0002 0834,-0.00014889,-0.00109357,-0.00069346,-0.00119290,0.00012535,-0.000 00533,-0.00001215,0.32100022,-0.01469009,0.00723651,0.00147099,-0.0008 0509,0.00052846,0.00424190,-0.00082982,-0.00110118,0.00006363,0.000723 08,-0.00438332,0.00169488,-0.00025861,0.00036133,-0.00033389,0.0004495 1,-0.00142707,-0.00095772,0.00042258,-0.00034463,0.00262457,-0.0002385 2,0.00528260,-0.00085644,0.00005974,-0.00059272,-0.00021777,0.09624095 ,-0.09938297,-0.02860736,0.03140642,-0.01340789,-0.00967821,-0.0000125 1,0.00027028,-0.00051169,-0.00012990,0.00033751,0.00062549,-0.00008763 ,0.00007272,-0.00009628,0.00063612,-0.00045549,-0.00104832,0.00002014, -0.00004462,0.00008438,-0.00011804,0.00039483,0.00010408,-0.00035229,- 0.00166677,-0.00096147,-0.00010146,-0.00001024,0.00013439,-0.10189371, 0.10603569,0.03266660,-0.01556028,-0.01325041,0.00278134,0.00438600,-0 .00512741,0.00009184,0.00135999,0.00036293,-0.00152152,-0.00064800,-0. 00026532,0.00014362,-0.00171489,0.00077313,0.00049259,-0.00151903,-0.0 0112540,-0.00038331,0.00101556,0.00076558,-0.00326166,-0.00243569,-0.0 0572826,0.00200403,0.00177290,0.00134783,0.06944810,-0.02866489,-0.080 87163,0.00012869,0.00168478,-0.00062607,-0.00101086,0.00007113,0.00085 653,0.00058442,-0.00103739,-0.00144604,0.00003494,-0.00003076,0.000070 95,0.00012754,-0.00006130,-0.00002825,-0.00023274,0.00006464,-0.000101 18,-0.00006365,0.00050766,0.00010932,0.00036641,0.00108741,0.00128771, -0.00025525,0.00003747,-0.00008049,-0.07653011,0.02906020,0.09278314,0 .00711115,0.00399085,0.00934736,0.00045312,0.00007095,0.00233234,0.000 33413,-0.00109498,-0.00006466,0.00031952,0.00064709,0.00035918,-0.0004 8575,0.00018827,-0.00026783,0.00003161,0.00093271,0.00049327,-0.000234 03,-0.00015089,-0.00098208,-0.00011333,0.00014422,0.00153842,0.0002112 8,-0.00035909,0.00054283,-0.18918650,-0.05940545,-0.12632822,0.0001042 1,0.00308034,0.00080111,0.00030593,0.00037886,-0.00070489,-0.00046082, -0.00012551,-0.00057555,0.00000079,0.00001551,0.00000525,0.00011618,0. 00000797,-0.00000349,0.00005923,-0.00003591,0.00000582,-0.00004225,-0. 00034035,-0.00006247,0.00003071,-0.00031454,-0.00063000,0.00013035,0.0 0001184,-0.00005755,-0.02558328,-0.01072556,-0.02534631,0.20355124,0.0 0800953,0.00547616,0.01293978,0.00088032,-0.00176350,0.00023227,0.0016 8119,0.00111572,-0.00016809,-0.00154795,-0.00422156,0.00269600,-0.0000 1635,-0.00045479,0.00028018,0.00020147,-0.00046276,0.00023366,0.000102 16,0.00038210,-0.00010854,-0.00068072,-0.00003671,0.00052810,0.0010323 1,0.00023019,0.00158434,-0.05608320,-0.07821764,-0.05569381,-0.0246171 3,-0.02076122,-0.02502397,-0.00001352,-0.00010124,-0.00075707,-0.00044 152,-0.00011356,-0.00052825,0.00001476,0.00004719,-0.00004471,-0.00048 478,-0.00004845,-0.00170323,0.00004104,0.00006419,-0.00003387,-0.00006 347,0.00019958,-0.00019872,-0.00002118,0.00004265,-0.00005841,0.000137 57,0.00010508,0.00010644,0.00934660,0.00450982,0.00979582,0.06284436,0 .09635464,-0.01840493,-0.00899872,-0.03394801,-0.00130598,0.00444841,0 .00114687,-0.00206753,-0.00219450,0.00069104,0.00152033,0.00036138,-0. 00021541,-0.00010687,0.00205977,-0.00046934,0.00010023,-0.00016327,0.0 0025437,0.00007337,-0.00009099,0.00059366,0.00137125,-0.00052207,-0.00 112291,-0.00155888,-0.00044965,-0.00273688,-0.12811066,-0.06011604,-0. 17992016,0.00080177,0.00182747,0.00168675,0.00009682,0.00060760,0.0005 0883,0.00116386,0.00017755,0.00098805,-0.00004689,-0.00000645,-0.00013 651,-0.00008178,0.00000828,0.00002923,0.00016817,-0.00005327,0.0001781 6,-0.00003709,0.00012801,-0.00003125,-0.00026224,0.00048956,0.00045262 ,-0.00022818,-0.00018366,-0.00010491,0.00690668,0.00384865,0.00906242, 0.13879475,0.05744350,0.20061227,0.00078137,0.00099303,-0.00007470,-0. 00012564,0.00095247,-0.00017379,-0.00036987,0.00076685,0.00126070,-0.0 0504620,-0.00250237,0.00117719,-0.00073415,0.00015412,-0.00037186,-0.0 0131125,-0.00075922,-0.00425288,-0.00108603,0.00037478,-0.00062074,-0. 00006368,0.00023617,0.00027792,-0.00009986,-0.00040552,-0.00014305,0.0 0415387,0.00223438,-0.00285921,-0.29328504,-0.09553693,0.07607915,0.00 000280,0.00012680,-0.00026985,-0.00005172,-0.00004548,-0.00002696,0.00 006938,-0.00024220,0.00033643,0.00010241,0.00051002,0.00032531,0.00012 558,0.00000539,-0.00001243,-0.00109580,0.00069363,-0.00119781,0.000057 85,-0.00020836,-0.00014922,0.00000199,0.00004678,0.00002858,0.00158437 ,0.00004539,-0.00029321,0.00064352,0.00016324,0.00043872,0.32132167,-0 .00073167,-0.00437047,-0.00169070,0.00083032,-0.00110568,-0.00006213,0 .00080815,0.00052889,-0.00424317,0.01470203,0.00723137,-0.00145264,-0. 00006080,-0.00059428,0.00021759,0.00023790,0.00530280,0.00085042,-0.00 042189,-0.00034676,-0.00263112,-0.00045002,-0.00143045,0.00096102,0.00 026030,0.00036284,0.00033430,-0.03143423,-0.01338152,0.00964358,-0.096 05697,-0.09919771,0.02844998,-0.00063522,-0.00045477,0.00104602,0.0000 8782,0.00007274,0.00009626,0.00012938,0.00033739,-0.00062625,0.0000109 3,0.00026856,0.00051192,0.00010180,-0.00001045,-0.00013453,0.00035313, -0.00167018,0.00096743,0.00011806,0.00039533,-0.00010436,-0.00002045,- 0.00004480,-0.00008472,-0.00004548,0.00203002,0.00044963,-0.00024281,- 0.00425438,0.00023559,0.10170536,0.10582399,-0.00152135,0.00064929,-0. 00026495,0.00009182,-0.00135989,0.00036388,0.00278193,-0.00438690,-0.0 0512235,0.03268351,0.01552370,-0.01323292,0.00200669,-0.00177426,0.001 34653,-0.00327499,0.00242519,-0.00574289,-0.00038584,-0.00101321,0.000 76661,0.00049139,0.00152149,-0.00112542,0.00014441,0.00171473,0.000773 29,0.00013143,-0.00168608,-0.00063179,0.06931003,0.02852288,-0.0807538 6,0.00012790,0.00006165,-0.00002849,0.00003501,0.00003075,0.00007090,0 .00058311,0.00103620,-0.00144765,-0.00101144,-0.00007108,0.00085406,-0 .00025623,-0.00003723,-0.00008099,0.00036418,-0.00108436,0.00128268,-0 .00006348,-0.00050856,0.00010871,-0.00023286,-0.00006456,-0.00010113,- 0.00029373,-0.00045128,0.00127281,0.00002866,-0.00038110,-0.00003927,- 0.07634764,-0.02889069,0.09268521,0.00031708,-0.00065355,0.00036075,0. 00033703,0.00108787,-0.00006578,0.00044998,-0.00006336,0.00232115,0.00 710945,-0.00400054,0.00937569,0.00021220,0.00035759,0.00054184,-0.0001 1284,-0.00014002,0.00153995,-0.00023657,0.00015092,-0.00098580,0.00003 133,-0.00093508,0.00049366,-0.00048485,-0.00018646,-0.00026644,0.00012 053,-0.00310427,0.00082759,-0.18880836,0.05943333,-0.12627669,0.000117 10,-0.00000814,-0.00000113,0.00000120,-0.00001543,0.00000575,-0.000462 22,0.00012508,-0.00057610,0.00030755,-0.00037947,-0.00070460,0.0001299 5,-0.00001173,-0.00005806,0.00003115,0.00031352,-0.00062950,-0.0000420 9,0.00034099,-0.00006210,0.00005924,0.00003593,0.00000553,0.00064068,0 .00023932,0.00002850,0.00270299,-0.00048471,0.00077507,-0.02557555,0.0 1075435,-0.02539251,0.20315501,0.00154921,-0.00423596,-0.00270021,-0.0 0168071,0.00111905,0.00016948,-0.00088177,-0.00177042,-0.00023475,-0.0 0800693,0.00548693,-0.01295857,-0.00103445,0.00023169,-0.00158878,0.00 068110,-0.00003467,-0.00052916,-0.00010215,0.00038116,0.00010844,-0.00 020190,-0.00046102,-0.00023231,0.00001584,-0.00045735,-0.00028063,0.02 456084,-0.02077341,0.02505842,0.05611772,-0.07831068,0.05584312,0.0004 8428,-0.00004871,0.00170601,-0.00001484,0.00004721,0.00004464,0.000442 18,-0.00011317,0.00052879,0.00001245,-0.00009947,0.00075694,-0.0001376 3,0.00010511,-0.00010646,0.00002136,0.00004172,0.00005931,0.00006366,0 .00019862,0.00019783,-0.00004085,0.00006425,0.00003399,-0.00016508,-0. 00424287,0.00037903,0.00048212,0.00190849,0.00114285,-0.00930831,0.004 50753,-0.00977669,-0.06285615,0.09645597,0.00152330,-0.00036296,-0.000 21360,-0.00206688,0.00219700,0.00069108,-0.00130702,-0.00445133,0.0011 5116,-0.01836273,0.00901512,-0.03394203,-0.00155925,0.00045106,-0.0027 3573,0.00137116,0.00052128,-0.00112167,0.00007472,0.00009043,0.0005941 3,0.00010087,0.00016308,0.00025343,-0.00010963,-0.00206015,-0.00046995 ,0.00079521,-0.00182463,0.00168757,-0.12805659,0.06026552,-0.18018025, -0.00008223,-0.00000858,0.00002899,-0.00004720,0.00000635,-0.00013668, 0.00116414,-0.00017653,0.00098713,0.00009622,-0.00060778,0.00051065,-0 .00022758,0.00018332,-0.00010471,-0.00026242,-0.00048919,0.00045195,-0 .00003734,-0.00012763,-0.00003112,0.00016823,0.00005337,0.00017829,0.0 0043839,-0.00023274,-0.00004189,0.00077407,-0.00114033,0.00252037,0.00 686935,-0.00384344,0.00904705,0.13874322,-0.05762125,0.20087584||0.000 01510,0.00001451,0.00001932,0.00000622,-0.00001226,-0.00000591,-0.0000 2122,-0.00002759,0.00003625,0.00004339,0.00002607,-0.00001043,-0.00000 296,-0.00000660,-0.00003016,0.00000514,0.00001080,0.00001393,0.0000039 6,-0.00001179,0.00001011,-0.00001086,0.00003395,-0.00000250,-0.0000292 9,-0.00000887,-0.00000843,-0.00002537,0.00001582,0.00001780,0.00000678 ,-0.00000608,-0.00001356,-0.00001192,0.00000320,0.00000469,-0.00000292 ,-0.00000523,-0.00000526,-0.00000502,-0.00000479,0.00000134,0.00000216 ,0.00000416,-0.00001452,0.00000730,-0.00000996,0.00000611,0.00000129,0 .00000462,-0.00000947,-0.00000713,-0.00000156,-0.00000211,0.00000400,- 0.00000390,0.00000696,0.00001617,-0.00000983,-0.00000569,0.00000995,-0 .00000922,-0.00001352,-0.00000129,0.00000381,-0.00000652,-0.00000345,0 .00000073,0.00001157|||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 13:36:46 2013.