Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6824. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\exo_optPM6+ 631Gd_freq631Gd.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- exo_optPM6+631Gd_freq631Gd -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79736 1.29565 -0.02834 H -0.82149 2.38925 -0.05076 C -2.01822 0.66981 -0.66976 H -2.82318 1.27588 -1.07724 C -2.01823 -0.66972 -0.66982 H -2.82321 -1.27574 -1.07733 C -0.7974 -1.29564 -0.02842 H -0.82156 -2.38923 -0.05093 C -0.70189 -0.77726 1.43356 H -1.54878 -1.16842 2.00611 H 0.20694 -1.17704 1.89499 C -0.70184 0.77717 1.43361 H 0.20704 1.17684 1.89502 H -1.54867 1.16835 2.00622 C 0.4286 0.77741 -0.82508 H 0.40186 1.18543 -1.84018 C 0.42859 -0.77738 -0.82511 H 0.40187 -1.18536 -1.84023 O 1.68568 1.14518 -0.2567 O 1.68565 -1.14518 -0.25673 C 2.28992 -0.00001 0.30871 H 3.35844 -0.00002 0.06129 H 2.1672 -0.00002 1.40432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797362 1.295647 -0.028336 2 1 0 -0.821492 2.389247 -0.050761 3 6 0 -2.018220 0.669806 -0.669764 4 1 0 -2.823181 1.275881 -1.077237 5 6 0 -2.018234 -0.669719 -0.669816 6 1 0 -2.823211 -1.275743 -1.077334 7 6 0 -0.797398 -1.295637 -0.028422 8 1 0 -0.821556 -2.389234 -0.050928 9 6 0 -0.701894 -0.777264 1.433564 10 1 0 -1.548779 -1.168424 2.006106 11 1 0 0.206936 -1.177039 1.894985 12 6 0 -0.701842 0.777166 1.433613 13 1 0 0.207039 1.176842 1.895023 14 1 0 -1.548674 1.168352 2.006216 15 6 0 0.428596 0.777411 -0.825075 16 1 0 0.401857 1.185431 -1.840182 17 6 0 0.428586 -0.777376 -0.825107 18 1 0 0.401867 -1.185356 -1.840230 19 8 0 1.685678 1.145176 -0.256704 20 8 0 1.685653 -1.145181 -0.256728 21 6 0 2.289920 -0.000013 0.308709 22 1 0 3.358435 -0.000022 0.061290 23 1 0 2.167195 -0.000023 1.404319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094096 0.000000 3 C 1.514464 2.184445 0.000000 4 H 2.281343 2.509979 1.086887 0.000000 5 C 2.400977 3.342558 1.339525 2.144596 0.000000 6 H 3.437515 4.300335 2.144594 2.551624 1.086887 7 C 2.591284 3.685030 2.400977 3.437516 1.514464 8 H 3.685030 4.778481 3.342557 4.300335 2.184443 9 C 2.538351 3.499188 2.872406 3.875485 2.483651 10 H 3.282564 4.173329 3.280205 4.135908 2.762183 11 H 3.289674 4.190703 3.865242 4.902298 3.433214 12 C 1.554105 2.194650 2.483661 3.324630 2.872417 13 H 2.173073 2.512743 3.433219 4.245747 3.865233 14 H 2.172573 2.500107 2.762226 3.338205 3.280265 15 C 1.551236 2.181811 2.454100 3.299411 2.846975 16 H 2.175560 2.479472 2.737247 3.315288 3.266218 17 C 2.536773 3.491391 2.846986 3.854014 2.454105 18 H 3.297952 4.180502 3.266257 4.128048 2.737269 19 O 2.498055 2.806426 3.757054 4.584776 4.145295 20 O 3.489293 4.338246 4.145293 5.183084 3.757058 21 C 3.365062 3.939374 4.468348 5.449087 4.468356 22 H 4.354014 4.815906 5.467315 6.413778 5.467319 23 H 3.538341 4.093668 4.718918 5.717509 4.718935 6 7 8 9 10 6 H 0.000000 7 C 2.281344 0.000000 8 H 2.509979 1.094095 0.000000 9 C 3.324617 1.554103 2.194649 0.000000 10 H 3.338158 2.172570 2.500124 1.094543 0.000000 11 H 4.245729 2.173073 2.512726 1.094852 1.759249 12 C 3.875500 2.538344 3.499183 1.554430 2.197810 13 H 4.902295 3.289633 4.190660 2.204004 2.931810 14 H 4.135979 3.282592 4.173363 2.197814 2.336776 15 C 3.854001 2.536779 3.491393 2.965885 3.963820 16 H 4.127999 3.297937 4.180478 3.973393 4.913201 17 C 3.299420 1.551238 2.181810 2.525783 3.475436 18 H 3.315314 2.175557 2.479453 3.478873 4.312726 19 O 5.183084 3.489319 4.338274 3.500469 4.575453 20 O 4.584790 2.498060 2.806442 2.948361 3.947469 21 C 5.449102 3.365090 3.939416 3.289433 4.356828 22 H 6.413788 4.354034 4.815937 4.355860 5.406313 23 H 5.717536 3.538386 4.093740 2.972647 3.941544 11 12 13 14 15 11 H 0.000000 12 C 2.204010 0.000000 13 H 2.353881 1.094854 0.000000 14 H 2.931791 1.094543 1.759251 0.000000 15 C 3.356745 2.525779 2.758182 3.475434 0.000000 16 H 4.423882 3.478874 3.740292 4.312730 1.094366 17 C 2.758217 2.965853 3.356659 3.963812 1.554787 18 H 3.740307 3.973376 4.423805 4.913217 2.209911 19 O 3.494156 2.948365 2.610997 3.947452 1.427779 20 O 2.611032 3.500400 3.494012 4.575393 2.366341 21 C 2.870624 3.289385 2.870500 4.356766 2.313954 22 H 3.831416 4.355817 3.831303 5.406251 3.158164 23 H 2.338533 2.972584 2.338378 3.941454 2.932120 16 17 18 19 20 16 H 0.000000 17 C 2.209910 0.000000 18 H 2.370787 1.094366 0.000000 19 O 2.038926 2.366341 3.096305 0.000000 20 O 3.096322 1.427779 2.038921 2.290357 0.000000 21 C 3.096416 2.313957 3.096405 1.412890 1.412893 22 H 3.709750 3.158163 3.709729 2.052003 2.052005 23 H 3.879240 2.932129 3.879239 2.074208 2.074210 21 22 23 21 C 0.000000 22 H 1.096786 0.000000 23 H 1.102462 1.795210 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797362 1.295647 -0.028336 2 1 0 -0.821492 2.389247 -0.050761 3 6 0 -2.018220 0.669806 -0.669764 4 1 0 -2.823181 1.275881 -1.077237 5 6 0 -2.018234 -0.669719 -0.669816 6 1 0 -2.823211 -1.275743 -1.077334 7 6 0 -0.797398 -1.295637 -0.028422 8 1 0 -0.821556 -2.389234 -0.050928 9 6 0 -0.701894 -0.777264 1.433564 10 1 0 -1.548779 -1.168424 2.006106 11 1 0 0.206936 -1.177039 1.894985 12 6 0 -0.701842 0.777166 1.433613 13 1 0 0.207039 1.176842 1.895023 14 1 0 -1.548674 1.168352 2.006216 15 6 0 0.428596 0.777411 -0.825075 16 1 0 0.401857 1.185431 -1.840182 17 6 0 0.428586 -0.777376 -0.825107 18 1 0 0.401867 -1.185356 -1.840230 19 8 0 1.685678 1.145176 -0.256704 20 8 0 1.685653 -1.145181 -0.256728 21 6 0 2.289920 -0.000013 0.308709 22 1 0 3.358435 -0.000022 0.061290 23 1 0 2.167195 -0.000023 1.404319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111682 1.1810650 1.0822782 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8639839161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584880010 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 5.62D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22763 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50025 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55193 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64068 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96369 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01072 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09655 Alpha virt. eigenvalues -- 2.12502 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24431 2.26281 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62353 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70683 2.72707 2.77731 Alpha virt. eigenvalues -- 2.82088 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15563 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070713 0.370077 0.345800 -0.041999 -0.051469 0.005508 2 H 0.370077 0.610155 -0.035312 -0.005887 0.006781 -0.000131 3 C 0.345800 -0.035312 4.978389 0.366286 0.654528 -0.047075 4 H -0.041999 -0.005887 0.366286 0.593007 -0.047075 -0.006583 5 C -0.051469 0.006781 0.654528 -0.047075 4.978388 0.366286 6 H 0.005508 -0.000131 -0.047075 -0.006583 0.366286 0.593007 7 C 0.009569 -0.000012 -0.051470 0.005508 0.345803 -0.041999 8 H -0.000012 0.000000 0.006781 -0.000131 -0.035312 -0.005887 9 C -0.039855 0.005163 -0.033382 -0.000176 -0.025708 0.003486 10 H 0.001614 -0.000145 0.002124 -0.000003 -0.004803 0.000493 11 H 0.001505 -0.000134 0.000880 0.000019 0.005136 -0.000181 12 C 0.345631 -0.040582 -0.025706 0.003487 -0.033383 -0.000176 13 H -0.033528 -0.001201 0.005136 -0.000181 0.000880 0.000019 14 H -0.030476 -0.002394 -0.004803 0.000493 0.002124 -0.000003 15 C 0.347103 -0.036976 -0.033699 0.002219 -0.017413 0.000008 16 H -0.063451 -0.004992 0.002433 0.000335 0.001586 0.000010 17 C -0.048226 0.005517 -0.017414 0.000008 -0.033698 0.002219 18 H 0.003268 -0.000168 0.001586 0.000010 0.002432 0.000335 19 O -0.045184 0.000842 0.002476 -0.000051 0.000847 0.000003 20 O -0.001099 -0.000074 0.000847 0.000003 0.002475 -0.000051 21 C 0.001064 -0.000361 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000425 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.002683 0.000073 -0.000110 0.000000 -0.000110 0.000000 7 8 9 10 11 12 1 C 0.009569 -0.000012 -0.039855 0.001614 0.001505 0.345631 2 H -0.000012 0.000000 0.005163 -0.000145 -0.000134 -0.040582 3 C -0.051470 0.006781 -0.033382 0.002124 0.000880 -0.025706 4 H 0.005508 -0.000131 -0.000176 -0.000003 0.000019 0.003487 5 C 0.345803 -0.035312 -0.025708 -0.004803 0.005136 -0.033383 6 H -0.041999 -0.005887 0.003486 0.000493 -0.000181 -0.000176 7 C 5.070714 0.370077 0.345632 -0.030477 -0.033527 -0.039855 8 H 0.370077 0.610155 -0.040582 -0.002393 -0.001201 0.005163 9 C 0.345632 -0.040582 5.086308 0.368598 0.362094 0.357700 10 H -0.030477 -0.002393 0.368598 0.591213 -0.035728 -0.030339 11 H -0.033527 -0.001201 0.362094 -0.035728 0.587426 -0.032822 12 C -0.039855 0.005163 0.357700 -0.030339 -0.032822 5.086314 13 H 0.001505 -0.000134 -0.032823 0.004165 -0.010007 0.362093 14 H 0.001614 -0.000145 -0.030338 -0.010653 0.004165 0.368598 15 C -0.048226 0.005517 -0.024572 0.000200 0.002525 -0.025779 16 H 0.003268 -0.000168 0.000110 0.000008 -0.000040 0.006122 17 C 0.347100 -0.036975 -0.025779 0.004508 -0.009886 -0.024573 18 H -0.063451 -0.004992 0.006122 -0.000159 0.000254 0.000110 19 O -0.001099 -0.000074 0.000880 -0.000019 -0.000387 -0.001623 20 O -0.045183 0.000842 -0.001622 0.000157 0.009451 0.000880 21 C 0.001064 -0.000361 0.000598 0.000016 -0.000483 0.000598 22 H -0.000425 -0.000002 0.000148 -0.000002 0.000120 0.000148 23 H 0.002683 0.000073 -0.001133 0.000022 0.000188 -0.001133 13 14 15 16 17 18 1 C -0.033528 -0.030476 0.347103 -0.063451 -0.048226 0.003268 2 H -0.001201 -0.002394 -0.036976 -0.004992 0.005517 -0.000168 3 C 0.005136 -0.004803 -0.033699 0.002433 -0.017414 0.001586 4 H -0.000181 0.000493 0.002219 0.000335 0.000008 0.000010 5 C 0.000880 0.002124 -0.017413 0.001586 -0.033698 0.002432 6 H 0.000019 -0.000003 0.000008 0.000010 0.002219 0.000335 7 C 0.001505 0.001614 -0.048226 0.003268 0.347100 -0.063451 8 H -0.000134 -0.000145 0.005517 -0.000168 -0.036975 -0.004992 9 C -0.032823 -0.030338 -0.024572 0.000110 -0.025779 0.006122 10 H 0.004165 -0.010653 0.000200 0.000008 0.004508 -0.000159 11 H -0.010007 0.004165 0.002525 -0.000040 -0.009886 0.000254 12 C 0.362093 0.368598 -0.025779 0.006122 -0.024573 0.000110 13 H 0.587429 -0.035727 -0.009886 0.000255 0.002525 -0.000040 14 H -0.035727 0.591211 0.004508 -0.000159 0.000200 0.000008 15 C -0.009886 0.004508 4.895975 0.375348 0.330842 -0.036488 16 H 0.000255 -0.000159 0.375348 0.615077 -0.036487 -0.006021 17 C 0.002525 0.000200 0.330842 -0.036487 4.895976 0.375349 18 H -0.000040 0.000008 -0.036488 -0.006021 0.375349 0.615079 19 O 0.009452 0.000157 0.227065 -0.042449 -0.032029 0.002698 20 O -0.000388 -0.000019 -0.032029 0.002698 0.227065 -0.042449 21 C -0.000483 0.000016 -0.057814 0.005700 -0.057815 0.005700 22 H 0.000120 -0.000002 0.002840 0.000245 0.002840 0.000245 23 H 0.000188 0.000022 0.002000 -0.000609 0.002000 -0.000609 19 20 21 22 23 1 C -0.045184 -0.001099 0.001064 -0.000425 0.002683 2 H 0.000842 -0.000074 -0.000361 -0.000002 0.000073 3 C 0.002476 0.000847 -0.000127 0.000015 -0.000110 4 H -0.000051 0.000003 0.000001 0.000000 0.000000 5 C 0.000847 0.002475 -0.000127 0.000015 -0.000110 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C -0.001099 -0.045183 0.001064 -0.000425 0.002683 8 H -0.000074 0.000842 -0.000361 -0.000002 0.000073 9 C 0.000880 -0.001622 0.000598 0.000148 -0.001133 10 H -0.000019 0.000157 0.000016 -0.000002 0.000022 11 H -0.000387 0.009451 -0.000483 0.000120 0.000188 12 C -0.001623 0.000880 0.000598 0.000148 -0.001133 13 H 0.009452 -0.000388 -0.000483 0.000120 0.000188 14 H 0.000157 -0.000019 0.000016 -0.000002 0.000022 15 C 0.227065 -0.032029 -0.057814 0.002840 0.002000 16 H -0.042449 0.002698 0.005700 0.000245 -0.000609 17 C -0.032029 0.227065 -0.057815 0.002840 0.002000 18 H 0.002698 -0.042449 0.005700 0.000245 -0.000609 19 O 8.257497 -0.048481 0.264096 -0.033547 -0.053381 20 O -0.048481 8.257500 0.264094 -0.033547 -0.053380 21 C 0.264096 0.264094 4.642485 0.373251 0.352739 22 H -0.033547 -0.033547 0.373251 0.617311 -0.073289 23 H -0.053381 -0.053380 0.352739 -0.073289 0.701314 Mulliken charges: 1 1 C -0.148813 2 H 0.129764 3 C -0.118181 4 H 0.130710 5 C -0.118182 6 H 0.130710 7 C -0.148814 8 H 0.129764 9 C -0.280870 10 H 0.141603 11 H 0.150632 12 C -0.280875 13 H 0.150632 14 H 0.141603 15 C 0.126733 16 H 0.141182 17 C 0.126734 18 H 0.141181 19 O -0.507688 20 O -0.507690 21 C 0.206152 22 H 0.143944 23 H 0.119767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019048 3 C 0.012529 5 C 0.012528 7 C -0.019050 9 C 0.011366 12 C 0.011361 15 C 0.267914 17 C 0.267915 19 O -0.507688 20 O -0.507690 21 C 0.469863 APT charges: 1 1 C 0.045520 2 H -0.046276 3 C -0.029064 4 H 0.006832 5 C -0.029063 6 H 0.006832 7 C 0.045521 8 H -0.046276 9 C 0.072425 10 H -0.039054 11 H -0.023106 12 C 0.072425 13 H -0.023106 14 H -0.039054 15 C 0.439946 16 H -0.066574 17 C 0.439944 18 H -0.066576 19 O -0.690424 20 O -0.690420 21 C 0.840229 22 H -0.075423 23 H -0.105258 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000756 3 C -0.022231 5 C -0.022231 7 C -0.000755 9 C 0.010265 12 C 0.010264 15 C 0.373372 17 C 0.373367 19 O -0.690424 20 O -0.690420 21 C 0.659548 Electronic spatial extent (au): = 1323.7826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1112 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= -0.0001 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4250 YY= -1.8043 ZZ= 1.3792 XY= -0.0001 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0775 YYY= 0.0004 ZZZ= -2.8457 XYY= -8.7963 XXY= -0.0003 XXZ= 1.6121 XZZ= 5.9677 YZZ= -0.0001 YYZ= -2.2157 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4120 YYYY= -446.1857 ZZZZ= -383.2923 XXXY= -0.0010 XXXZ= 18.3764 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= -7.7270 ZZZY= 0.0004 XXYY= -234.1471 XXZZ= -209.5678 YYZZ= -135.8171 XXYZ= 0.0001 YYXZ= 4.1044 ZZXY= 0.0002 N-N= 6.768639839161D+02 E-N=-2.518921069354D+03 KE= 4.960159312651D+02 Exact polarizability: 96.202 0.000 87.405 6.491 0.000 78.989 Approx polarizability: 131.458 0.000 142.589 10.746 0.001 114.209 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 --- -8.0492 0.0006 0.0009 0.0010 0.9922 5.1191 Low frequencies --- 109.8084 161.1027 236.5101 Diagonal vibrational polarizability: 12.0357485 3.4800083 9.7021376 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 -- 109.8033 161.1014 236.5093 Red. masses -- 5.2669 2.3078 4.1914 Frc consts -- 0.0374 0.0353 0.1381 IR Inten -- 0.0531 7.8312 4.4707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 2 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 3 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 4 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 5 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 8 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 11 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 14 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 15 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 17 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 250.2152 349.9198 367.0307 Red. masses -- 1.8132 2.4548 4.5042 Frc consts -- 0.0669 0.1771 0.3575 IR Inten -- 0.0733 1.3614 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 2 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 3 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 4 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 5 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 6 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 8 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 9 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 10 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 11 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 13 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 14 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 15 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 16 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 17 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 18 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 19 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 20 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 21 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2828 489.2307 584.4375 Red. masses -- 4.5433 4.1548 4.1207 Frc consts -- 0.4225 0.5859 0.8293 IR Inten -- 0.4103 1.9242 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 2 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 3 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 4 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 5 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 8 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 9 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 10 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 11 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 12 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 13 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 14 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 15 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 16 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 17 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 18 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 19 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 20 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 621.0983 638.8230 717.0479 Red. masses -- 3.7246 5.9237 1.5324 Frc consts -- 0.8466 1.4243 0.4642 IR Inten -- 0.3773 4.0510 37.2633 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 2 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 3 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 4 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 5 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 6 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 7 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 8 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 9 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 10 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 11 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 12 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 13 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 14 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 15 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 16 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 17 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 18 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 19 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 20 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 23 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.5881 793.6648 797.2862 Red. masses -- 9.8961 5.1400 3.9068 Frc consts -- 3.2239 1.9076 1.4632 IR Inten -- 0.2162 5.0697 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 2 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 3 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 4 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 5 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 6 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 7 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 8 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 9 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 10 1 0.02 0.00 0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 11 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 12 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 13 1 0.01 0.02 0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 14 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 15 6 0.12 0.17 0.00 -0.02 0.20 -0.15 0.03 0.11 -0.18 16 1 0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 17 6 0.12 -0.17 0.00 0.02 0.20 0.15 0.03 -0.11 -0.18 18 1 0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 20 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.03 21 6 -0.18 0.00 -0.16 0.00 -0.05 0.00 0.05 0.00 0.04 22 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7653 835.2347 870.3563 Red. masses -- 1.5247 2.6294 2.1885 Frc consts -- 0.6230 1.0808 0.9768 IR Inten -- 7.4389 4.5564 7.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.03 0.10 2 1 0.00 0.05 -0.07 -0.03 -0.11 0.14 -0.19 -0.02 0.38 3 6 -0.06 0.01 -0.04 0.06 0.03 0.04 0.03 0.00 -0.03 4 1 -0.07 0.01 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 5 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 6 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 7 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.03 0.10 8 1 0.00 -0.05 -0.07 0.03 -0.11 -0.14 -0.19 0.02 0.38 9 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 10 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 11 1 -0.19 -0.34 0.34 0.01 0.16 0.32 -0.11 -0.03 0.04 12 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 13 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 -0.11 0.03 0.04 14 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 15 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 16 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 17 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 18 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 19 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 20 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.0720 962.8325 964.1637 Red. masses -- 2.2855 2.4484 1.3991 Frc consts -- 1.2206 1.3373 0.7663 IR Inten -- 16.0657 0.2334 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 2 1 -0.24 -0.05 0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 3 6 0.07 0.02 0.07 0.14 -0.04 0.07 -0.09 0.00 0.07 4 1 0.35 0.21 -0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 5 6 -0.07 0.02 -0.07 0.14 0.04 0.07 0.09 0.00 -0.07 6 1 -0.35 0.21 0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 7 6 0.08 -0.05 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 8 1 0.24 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 9 6 0.05 0.01 -0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 10 1 -0.04 0.00 -0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 11 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 12 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 13 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 14 1 0.04 0.00 0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 15 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 16 1 -0.08 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 17 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 18 1 0.08 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 19 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 -0.16 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 -0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.0200 999.5266 1025.0249 Red. masses -- 2.7008 4.8888 4.5646 Frc consts -- 1.5502 2.8777 2.8257 IR Inten -- 37.1995 15.8712 10.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 2 1 0.20 -0.08 0.12 -0.29 -0.02 0.03 0.11 0.25 -0.14 3 6 -0.06 0.02 -0.11 -0.01 -0.01 0.02 0.09 -0.09 0.05 4 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 5 6 0.06 0.02 0.11 -0.01 0.01 0.02 -0.09 -0.09 -0.05 6 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 7 6 -0.05 -0.08 -0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 8 1 -0.20 -0.08 -0.12 -0.29 0.02 0.03 -0.11 0.25 0.14 9 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 11 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.14 0.04 12 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.14 -0.04 14 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 15 6 -0.09 0.05 -0.04 0.25 0.09 0.12 -0.14 -0.09 0.11 16 1 -0.27 0.01 -0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 17 6 0.09 0.05 0.04 0.25 -0.09 0.12 0.14 -0.09 -0.11 18 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 19 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.30 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.9017 1052.1847 1066.5636 Red. masses -- 2.4727 2.1508 3.1726 Frc consts -- 1.5453 1.4029 2.1264 IR Inten -- 8.2150 1.1224 11.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.07 0.01 0.05 0.17 0.10 0.00 -0.02 2 1 -0.05 0.04 0.00 0.02 0.06 0.54 0.35 0.01 0.00 3 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 -0.02 0.02 4 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 -0.10 -0.17 -0.11 5 6 0.04 0.01 0.03 0.00 -0.04 0.03 0.04 -0.02 -0.02 6 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 0.10 -0.17 0.11 7 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.17 -0.10 0.00 0.02 8 1 -0.05 -0.04 0.00 -0.02 0.06 -0.54 -0.35 0.01 0.00 9 6 0.01 0.18 0.06 0.02 0.02 0.07 0.12 0.00 -0.01 10 1 -0.01 0.36 0.14 -0.01 0.12 0.09 -0.12 0.06 -0.33 11 1 -0.03 0.15 0.10 0.02 0.11 0.14 -0.07 -0.08 0.30 12 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 13 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.30 14 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 0.12 0.06 0.33 15 6 0.05 -0.10 -0.01 0.06 -0.05 -0.07 0.17 0.04 0.07 16 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 -0.02 0.05 0.06 17 6 0.05 0.10 -0.01 -0.06 -0.05 0.07 -0.17 0.04 -0.07 18 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 0.02 0.05 -0.06 19 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 0.04 -0.07 20 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 0.04 0.07 21 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 22 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.07 0.00 23 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.11 0.00 28 29 30 A A A Frequencies -- 1092.4703 1117.5197 1137.7147 Red. masses -- 2.8524 2.7872 2.2095 Frc consts -- 2.0058 2.0509 1.6850 IR Inten -- 24.1523 12.2541 132.3987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 2 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 3 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 4 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.26 -0.07 5 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 6 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.26 -0.07 7 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 8 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 9 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 10 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.13 0.06 11 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 12 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 13 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 14 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.13 0.06 15 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 16 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 17 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 18 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 19 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 20 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 21 6 0.02 0.00 -0.01 0.00 -0.09 0.00 -0.07 0.00 -0.19 22 1 0.03 0.00 0.07 0.00 0.05 0.00 0.05 0.00 0.24 23 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.41 0.00 -0.22 31 32 33 A A A Frequencies -- 1154.9547 1169.3620 1190.9458 Red. masses -- 1.2846 1.0803 2.0073 Frc consts -- 1.0096 0.8703 1.6774 IR Inten -- 24.6630 7.9248 111.7061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 2 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 0.01 0.09 3 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 4 1 0.22 0.43 0.14 0.16 0.30 0.08 0.05 0.10 0.04 5 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 6 1 0.22 -0.43 0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 7 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 8 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 9 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.06 -0.04 0.01 0.34 0.25 -0.01 -0.05 -0.04 11 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.03 12 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.03 14 1 0.00 0.06 -0.04 0.01 -0.34 0.25 -0.01 0.05 -0.04 15 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.04 16 1 0.04 -0.23 -0.11 -0.06 0.23 0.10 0.07 -0.18 -0.08 17 6 -0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 -0.04 18 1 0.04 0.23 -0.11 -0.06 -0.23 0.10 0.07 0.18 -0.08 19 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 20 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 22 1 0.11 0.00 0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 23 1 -0.28 0.00 -0.12 0.09 0.00 0.04 0.49 0.00 0.13 34 35 36 A A A Frequencies -- 1208.3398 1218.8207 1268.6819 Red. masses -- 1.2845 1.0611 1.1825 Frc consts -- 1.1050 0.9288 1.1214 IR Inten -- 3.2412 0.0079 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 2 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 3 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 4 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 5 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 6 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 7 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 8 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 11 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 14 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 15 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 17 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 19 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 0.05 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1840 1303.4126 1326.1132 Red. masses -- 1.4866 1.6387 1.2615 Frc consts -- 1.4557 1.6402 1.3071 IR Inten -- 2.9718 0.6002 0.2682 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 2 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 3 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 4 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 5 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 6 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 7 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 8 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 9 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 10 1 0.03 0.30 0.31 0.03 0.09 0.05 0.00 0.21 0.11 11 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.22 -0.15 12 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 13 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.22 0.15 14 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 0.21 -0.11 15 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 16 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.10 17 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 18 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.10 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1338.1470 1348.2230 1372.8687 Red. masses -- 1.3023 1.3191 1.6614 Frc consts -- 1.3739 1.4127 1.8449 IR Inten -- 0.6899 0.0025 0.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 2 1 -0.34 0.00 0.04 -0.13 0.00 0.35 0.47 -0.04 0.00 3 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 4 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 5 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 6 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 7 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 8 1 0.34 0.00 -0.04 0.13 0.00 -0.35 0.47 0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 10 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.19 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 13 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.19 14 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 15 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 16 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 17 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 19 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 20 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.7424 1394.5640 1397.3706 Red. masses -- 1.2492 1.4845 1.3177 Frc consts -- 1.4012 1.7011 1.5160 IR Inten -- 8.3871 0.2914 1.3976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 2 1 -0.03 -0.03 0.22 -0.12 0.00 -0.19 -0.08 0.01 0.43 3 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 4 1 0.00 -0.02 0.00 0.10 0.25 0.05 0.02 0.02 0.00 5 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 6 1 0.00 0.02 0.00 -0.10 0.25 -0.05 0.02 -0.02 0.00 7 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 8 1 -0.03 0.03 0.22 0.12 0.00 0.19 -0.08 -0.01 0.43 9 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 10 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 11 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 12 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 13 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 14 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 15 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 16 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 17 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 18 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 19 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 0.03 0.00 -0.21 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.6326 1457.4331 1523.2214 Red. masses -- 1.4996 1.2772 1.0745 Frc consts -- 1.7582 1.5984 1.4688 IR Inten -- 0.5732 9.1648 1.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 2 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 3 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.20 0.42 0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 5 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 7 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 8 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 0.01 0.16 0.11 0.00 0.01 0.01 0.32 -0.24 0.28 11 1 0.01 0.16 0.11 0.00 0.01 0.00 -0.29 -0.27 0.32 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 -0.01 0.16 -0.11 0.00 0.01 0.00 0.29 -0.27 -0.32 14 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 -0.24 -0.28 15 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 16 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 -0.01 0.00 0.00 17 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 18 1 0.35 0.20 -0.07 0.18 -0.08 0.03 0.01 0.00 0.00 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1540.9810 1589.9147 1688.6623 Red. masses -- 1.0979 1.0941 5.7206 Frc consts -- 1.5361 1.6295 9.6112 IR Inten -- 6.4690 4.8506 1.0674 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 0.01 -0.06 0.00 2 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 9 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 10 1 -0.32 0.24 -0.27 -0.05 0.04 -0.05 0.04 0.00 0.05 11 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.04 -0.01 0.06 12 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 13 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.04 0.01 0.06 14 1 -0.32 -0.24 -0.27 -0.05 -0.04 -0.05 0.04 0.00 0.05 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 16 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2985.1586 3066.3822 3070.4666 Red. masses -- 1.0697 1.0608 1.0961 Frc consts -- 5.6160 5.8765 6.0886 IR Inten -- 101.3580 16.4422 88.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.03 -0.01 0.02 11 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.40 0.16 0.19 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.03 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.05 -0.12 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 -0.19 0.00 0.07 0.00 0.00 0.00 -0.93 0.00 0.24 23 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 55 56 57 A A A Frequencies -- 3073.4711 3076.0631 3087.0927 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0510 5.9238 6.1031 IR Inten -- 1.6932 33.6676 75.7588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 2 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 10 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 11 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 12 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 13 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 14 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 15 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 16 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.23 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.6497 3099.5071 3100.2166 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1315 6.2638 6.1594 IR Inten -- 81.5149 0.1322 5.7460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 -0.02 0.68 -0.01 0.00 0.02 0.00 -0.02 0.60 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 0.02 0.68 0.01 0.00 0.02 0.00 -0.02 -0.60 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 11 1 -0.07 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 13 1 0.07 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 14 1 -0.05 0.02 0.03 -0.37 0.17 0.25 -0.09 0.04 0.06 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.9220 3183.1498 3205.4392 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3377 6.4812 6.6692 IR Inten -- 41.3891 8.3783 31.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 4 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 6 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.359651528.062561667.53907 X 0.99994 0.00000 0.01115 Y 0.00000 1.00000 0.00000 Z -0.01115 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01117 1.18107 1.08228 Zero-point vibrational energy 525851.4 (Joules/Mol) 125.68149 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.98 231.79 340.28 360.00 503.46 (Kelvin) 528.07 571.60 703.89 840.87 893.62 919.12 1031.67 1069.86 1141.91 1147.12 1198.16 1201.71 1252.25 1369.82 1385.30 1387.21 1420.10 1438.09 1474.78 1481.80 1513.86 1534.55 1571.82 1607.86 1636.92 1661.72 1682.45 1713.50 1738.53 1753.61 1825.35 1854.85 1875.32 1907.98 1925.29 1939.79 1975.25 1985.14 2006.46 2010.50 2029.58 2096.92 2191.57 2217.13 2287.53 2429.61 4294.97 4411.83 4417.71 4422.03 4425.76 4441.63 4453.94 4459.49 4460.51 4487.43 4579.84 4611.91 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208328 Thermal correction to Enthalpy= 0.209272 Thermal correction to Gibbs Free Energy= 0.167573 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376552 Sum of electronic and thermal Enthalpies= -500.375608 Sum of electronic and thermal Free Energies= -500.417307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.758 87.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.950 27.796 17.579 Vibration 1 0.606 1.941 3.272 Vibration 2 0.622 1.890 2.537 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.729 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.835039D-77 -77.078293 -177.479329 Total V=0 0.111371D+16 15.046771 34.646471 Vib (Bot) 0.209261D-90 -90.679311 -208.796829 Vib (Bot) 1 0.186534D+01 0.270758 0.623443 Vib (Bot) 2 0.125447D+01 0.098460 0.226713 Vib (Bot) 3 0.830372D+00 -0.080727 -0.185881 Vib (Bot) 4 0.779936D+00 -0.107941 -0.248543 Vib (Bot) 5 0.527290D+00 -0.277951 -0.640005 Vib (Bot) 6 0.497035D+00 -0.303613 -0.699095 Vib (Bot) 7 0.449529D+00 -0.347242 -0.799555 Vib (Bot) 8 0.339139D+00 -0.469622 -1.081345 Vib (Bot) 9 0.259573D+00 -0.585740 -1.348716 Vib (V=0) 0.279096D+02 1.445754 3.328971 Vib (V=0) 1 0.243119D+01 0.385819 0.888380 Vib (V=0) 2 0.185044D+01 0.267276 0.615425 Vib (V=0) 3 0.146929D+01 0.167107 0.384778 Vib (V=0) 4 0.142645D+01 0.154255 0.355185 Vib (V=0) 5 0.122666D+01 0.088724 0.204295 Vib (V=0) 6 0.120501D+01 0.080992 0.186491 Vib (V=0) 7 0.117237D+01 0.069063 0.159024 Vib (V=0) 8 0.110417D+01 0.043034 0.099089 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004777 0.000019924 0.000038108 2 1 -0.000000569 -0.000025371 0.000000524 3 6 -0.000007808 0.000031002 -0.000010587 4 1 -0.000007913 -0.000002854 0.000000024 5 6 -0.000008711 -0.000030671 -0.000010754 6 1 -0.000007657 0.000002704 0.000000155 7 6 -0.000004211 -0.000019867 0.000037737 8 1 -0.000000683 0.000024877 0.000000646 9 6 0.000000417 -0.000024163 0.000028915 10 1 -0.000000855 -0.000002831 -0.000005618 11 1 -0.000012179 0.000001614 -0.000009911 12 6 0.000001568 0.000024793 0.000029388 13 1 -0.000013889 -0.000000746 -0.000010173 14 1 -0.000000731 0.000002341 -0.000005507 15 6 -0.000140945 0.000017763 -0.000059220 16 1 0.000078496 0.000001671 0.000023107 17 6 -0.000140750 -0.000018566 -0.000060235 18 1 0.000077992 -0.000001220 0.000022265 19 8 0.000166732 -0.000140492 0.000101235 20 8 0.000167044 0.000141563 0.000102777 21 6 -0.000117196 -0.000001149 -0.000241470 22 1 -0.000008941 0.000000004 0.000030624 23 1 -0.000014433 -0.000000325 -0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241470 RMS 0.000061528 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 --- 0.00234 0.00244 0.00469 0.00879 0.01001 Eigenvalues --- 0.01850 0.02475 0.03913 0.03940 0.04346 Eigenvalues --- 0.04584 0.04759 0.04826 0.04899 0.05104 Eigenvalues --- 0.05114 0.05517 0.05566 0.05932 0.06804 Eigenvalues --- 0.07079 0.07783 0.08009 0.08668 0.10331 Eigenvalues --- 0.10669 0.12379 0.12918 0.13732 0.15247 Eigenvalues --- 0.15574 0.16114 0.17443 0.17501 0.19078 Eigenvalues --- 0.20607 0.24208 0.26849 0.28446 0.34083 Eigenvalues --- 0.38148 0.38311 0.44005 0.48822 0.50751 Eigenvalues --- 0.52923 0.56876 0.59517 0.60269 0.62762 Eigenvalues --- 0.70212 0.74726 0.77004 0.77438 0.81268 Eigenvalues --- 0.84217 0.86380 0.89247 0.90374 0.91710 Eigenvalues --- 0.92539 0.94599 1.42672 Angle between quadratic step and forces= 62.91 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000001 -0.000063 0.000000 0.000026 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.50680 0.00000 0.00000 -0.00003 -0.00002 -1.50682 Y1 2.44842 0.00002 0.00000 0.00004 0.00004 2.44845 Z1 -0.05355 0.00004 0.00000 0.00009 0.00006 -0.05348 X2 -1.55239 0.00000 0.00000 -0.00010 -0.00009 -1.55249 Y2 4.51502 -0.00003 0.00000 -0.00004 -0.00004 4.51498 Z2 -0.09592 0.00000 0.00000 0.00011 0.00009 -0.09583 X3 -3.81388 -0.00001 0.00000 -0.00013 -0.00015 -3.81403 Y3 1.26575 0.00003 0.00000 0.00002 0.00002 1.26577 Z3 -1.26567 -0.00001 0.00000 0.00011 0.00014 -1.26553 X4 -5.33504 -0.00001 0.00000 -0.00033 -0.00037 -5.33540 Y4 2.41107 0.00000 0.00000 -0.00006 -0.00005 2.41101 Z4 -2.03568 0.00000 0.00000 0.00035 0.00043 -2.03526 X5 -3.81391 -0.00001 0.00000 -0.00013 -0.00015 -3.81406 Y5 -1.26559 -0.00003 0.00000 -0.00003 -0.00003 -1.26561 Z5 -1.26577 -0.00001 0.00000 0.00013 0.00016 -1.26561 X6 -5.33510 -0.00001 0.00000 -0.00032 -0.00036 -5.33546 Y6 -2.41080 0.00000 0.00000 0.00003 0.00003 -2.41077 Z6 -2.03587 0.00000 0.00000 0.00039 0.00046 -2.03540 X7 -1.50686 0.00000 0.00000 -0.00002 -0.00001 -1.50687 Y7 -2.44840 -0.00002 0.00000 -0.00002 -0.00002 -2.44842 Z7 -0.05371 0.00004 0.00000 0.00010 0.00008 -0.05363 X8 -1.55252 0.00000 0.00000 -0.00008 -0.00007 -1.55259 Y8 -4.51500 0.00002 0.00000 0.00005 0.00005 -4.51494 Z8 -0.09624 0.00000 0.00000 0.00015 0.00013 -0.09611 X9 -1.32639 0.00000 0.00000 -0.00005 0.00003 -1.32636 Y9 -1.46882 -0.00002 0.00000 -0.00002 -0.00002 -1.46883 Z9 2.70904 0.00003 0.00000 0.00014 0.00012 2.70916 X10 -2.92677 0.00000 0.00000 -0.00011 0.00000 -2.92677 Y10 -2.20800 0.00000 0.00000 -0.00011 -0.00011 -2.20811 Z10 3.79099 -0.00001 0.00000 -0.00002 -0.00001 3.79098 X11 0.39105 -0.00001 0.00000 -0.00008 0.00002 0.39107 Y11 -2.22428 0.00000 0.00000 -0.00001 -0.00001 -2.22429 Z11 3.58100 -0.00001 0.00000 0.00010 0.00002 3.58103 X12 -1.32629 0.00000 0.00000 -0.00012 -0.00004 -1.32633 Y12 1.46863 0.00002 0.00000 0.00006 0.00006 1.46869 Z12 2.70914 0.00003 0.00000 0.00014 0.00011 2.70925 X13 0.39125 -0.00001 0.00000 -0.00023 -0.00012 0.39112 Y13 2.22391 0.00000 0.00000 0.00015 0.00015 2.22406 Z13 3.58107 -0.00001 0.00000 0.00016 0.00009 3.58116 X14 -2.92657 0.00000 0.00000 -0.00026 -0.00015 -2.92672 Y14 2.20787 0.00000 0.00000 0.00008 0.00008 2.20794 Z14 3.79120 -0.00001 0.00000 -0.00010 -0.00008 3.79112 X15 0.80993 -0.00014 0.00000 -0.00014 -0.00017 0.80976 Y15 1.46909 0.00002 0.00000 0.00006 0.00005 1.46915 Z15 -1.55917 -0.00006 0.00000 -0.00018 -0.00026 -1.55943 X16 0.75940 0.00008 0.00000 0.00110 0.00102 0.76042 Y16 2.24014 0.00000 0.00000 0.00039 0.00039 2.24053 Z16 -3.47744 0.00002 0.00000 0.00003 -0.00005 -3.47749 X17 0.80991 -0.00014 0.00000 -0.00016 -0.00019 0.80972 Y17 -1.46903 -0.00002 0.00000 -0.00004 -0.00005 -1.46907 Z17 -1.55923 -0.00006 0.00000 -0.00021 -0.00029 -1.55952 X18 0.75942 0.00008 0.00000 0.00104 0.00096 0.76037 Y18 -2.24000 0.00000 0.00000 -0.00034 -0.00034 -2.24034 Z18 -3.47753 0.00002 0.00000 -0.00001 -0.00009 -3.47763 X19 3.18547 0.00017 0.00000 0.00051 0.00051 3.18598 Y19 2.16407 -0.00014 0.00000 -0.00037 -0.00037 2.16370 Z19 -0.48510 0.00010 0.00000 -0.00029 -0.00043 -0.48553 X20 3.18542 0.00017 0.00000 0.00051 0.00051 3.18593 Y20 -2.16408 0.00014 0.00000 0.00034 0.00033 -2.16374 Z20 -0.48515 0.00010 0.00000 -0.00038 -0.00052 -0.48567 X21 4.32732 -0.00012 0.00000 -0.00025 -0.00022 4.32710 Y21 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00007 Z21 0.58338 -0.00024 0.00000 -0.00034 -0.00052 0.58286 X22 6.34652 -0.00001 0.00000 0.00009 0.00010 6.34662 Y22 -0.00004 0.00000 0.00000 -0.00003 -0.00004 -0.00008 Z22 0.11582 0.00003 0.00000 0.00111 0.00088 0.11670 X23 4.09541 -0.00001 0.00000 -0.00111 -0.00103 4.09438 Y23 -0.00004 0.00000 0.00000 -0.00008 -0.00009 -0.00013 Z23 2.65378 0.00000 0.00000 -0.00034 -0.00051 2.65327 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-3.143194D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d)|C9H12O2|FHT14|09-F eb-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine||exo_optPM6+631Gd_freq631Gd||0,1|C,-0.797362,1.295647,-0.028336|H ,-0.821492,2.389247,-0.050761|C,-2.01822,0.669806,-0.669764|H,-2.82318 1,1.275881,-1.077237|C,-2.018234,-0.669719,-0.669816|H,-2.823211,-1.27 5743,-1.077334|C,-0.797398,-1.295637,-0.028422|H,-0.821556,-2.389234,- 0.050928|C,-0.701894,-0.777264,1.433564|H,-1.548779,-1.168424,2.006106 |H,0.206936,-1.177039,1.894985|C,-0.701842,0.777166,1.433613|H,0.20703 9,1.176842,1.895023|H,-1.548674,1.168352,2.006216|C,0.428596,0.777411, -0.825075|H,0.401857,1.185431,-1.840182|C,0.428586,-0.777376,-0.825107 |H,0.401867,-1.185356,-1.84023|O,1.685678,1.145176,-0.256704|O,1.68565 3,-1.145181,-0.256728|C,2.28992,-0.000013,0.308709|H,3.358435,-0.00002 2,0.06129|H,2.167195,-0.000023,1.404319||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.58488|RMSD=5.897e-009|RMSF=6.153e-005|ZeroPoint=0.200286 2|Thermal=0.2083281|Dipole=-0.547594,0.000006,0.0437668|DipoleDeriv=-0 .0936444,0.010268,-0.0305947,0.0371014,0.2105628,0.0034153,-0.029797,- 0.007082,0.0196409,0.0198826,0.0056898,-0.0003164,0.0085324,-0.1713276 ,0.0085465,0.0096552,0.0153414,0.0126173,0.0518912,-0.008886,0.1357225 ,0.0258297,0.0020717,0.0223806,0.1698782,0.0281501,-0.1411542,-0.05915 94,0.0582817,-0.0942954,0.0633526,-0.0012439,0.0312574,-0.0924272,0.02 68657,0.0809008,0.0518913,0.0088771,0.1357257,-0.025843,0.002077,-0.02 23726,0.1698728,-0.0281494,-0.1411575,-0.0591628,-0.0582743,-0.0943017 ,-0.0633447,-0.0012367,-0.0312607,-0.0924309,-0.0268683,0.0808968,-0.0 936438,-0.0102609,-0.0305953,-0.0370925,0.2105658,-0.0034013,-0.029803 3,0.007101,0.019642,0.0198816,-0.0056951,-0.0003162,-0.0085388,-0.1713 265,-0.0085596,0.0096543,-0.0153556,0.0126157,0.1120892,0.0437669,-0.0 191569,0.0292171,0.0231542,0.0106983,0.007651,-0.0341186,0.0820323,-0. 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:45:32 2018.