Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7720. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L-fre.c hk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75561 0.69573 -0.97148 C -1.19036 1.36398 0.07957 C -1.19249 -1.36408 0.0777 C 0.75597 -0.69395 -0.97314 H 0.50146 1.34397 -1.79295 H 0.50019 -1.341 -1.79495 C -2.10999 0.70467 -0.72256 H -2.65269 1.24633 -1.49375 C -2.11067 -0.70221 -0.7237 H -2.65392 -1.24205 -1.49581 H -1.08829 -2.44354 -0.01461 H -1.08557 2.44359 -0.01039 C -0.78755 -0.78023 1.41554 H -1.50084 -1.14368 2.16697 H 0.18567 -1.18553 1.71094 C -0.78718 0.77746 1.41689 H -1.50126 1.13996 2.16801 H 0.18588 1.18174 1.71413 O 1.81295 -1.14804 -0.1881 O 1.81327 1.14791 -0.18575 C 2.40238 -0.00071 0.41731 H 2.1994 -0.00188 1.49741 H 3.48599 -0.00075 0.23902 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 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310418 0.000000 3 C 3.023030 2.728059 0.000000 4 C 1.389683 3.021826 2.312972 0.000000 5 H 1.076850 2.523684 3.701668 2.211322 0.000000 6 H 2.211700 3.699816 2.524388 1.076786 2.684961 7 C 2.876397 1.387013 2.400404 3.198842 2.893804 8 H 3.491765 2.151176 3.378741 3.956597 3.169819 9 C 3.198622 2.400281 1.386857 2.877478 3.486168 10 H 3.956613 3.378637 2.150952 3.492978 4.090502 11 H 3.764386 3.810047 1.088396 2.716827 4.476049 12 H 2.714519 1.088406 3.810186 3.763278 2.627806 13 C 3.202757 2.558258 1.514812 2.845291 4.058096 14 H 4.280753 3.277495 2.123368 3.893037 5.087095 15 H 3.325564 3.324883 2.144455 2.787688 4.333052 16 C 2.844505 1.514925 2.558109 3.202910 3.504943 17 H 3.891935 2.123308 3.276424 4.280784 4.443162 18 H 2.788062 2.144543 3.325507 3.326354 3.524986 19 O 2.265208 3.924505 3.024894 1.392735 3.241241 20 O 1.393011 3.023053 3.926074 2.265017 2.083835 21 C 2.263982 3.858007 3.859688 2.263756 3.210429 22 H 2.943908 3.919988 3.921235 2.943819 3.939634 23 H 3.066820 4.874031 4.875746 3.066413 3.852862 6 7 8 9 10 6 H 0.000000 7 C 3.485361 0.000000 8 H 4.089696 1.087500 0.000000 9 C 2.893470 1.406881 2.164158 0.000000 10 H 3.169800 2.164137 2.488385 1.087516 0.000000 11 H 2.628403 3.384708 4.272041 2.140160 2.467530 12 H 4.474633 2.140200 2.467720 3.384627 4.272016 13 C 3.504280 2.919793 4.006195 2.516558 3.488913 14 H 4.442959 3.483792 4.521031 2.987101 3.841250 15 H 3.523409 3.842503 4.923444 3.381462 4.283657 16 C 4.057234 2.516421 3.488809 2.919455 4.005867 17 H 5.085862 2.985872 3.839996 3.482385 4.519534 18 H 4.333202 3.381726 4.283941 3.842714 4.923710 19 O 2.083884 4.371222 5.232559 3.985022 4.655301 20 O 3.241660 3.984536 4.654604 4.371453 5.232961 21 C 3.210730 4.707257 5.546257 4.707610 5.546805 22 H 3.939569 4.898801 5.835050 4.899029 5.835413 23 H 3.853353 5.721643 6.499316 5.722017 6.499917 11 12 13 14 15 11 H 0.000000 12 H 4.887127 0.000000 13 C 2.214126 3.537661 0.000000 14 H 2.572765 4.216844 1.097965 0.000000 15 H 2.486582 4.213018 1.094854 1.747582 0.000000 16 C 3.537614 2.214076 1.557692 2.182360 2.210488 17 H 4.216140 2.572477 2.182366 2.283638 2.909047 18 H 4.213629 2.486528 2.210438 2.908201 2.367269 19 O 3.182076 4.618740 3.077260 4.065409 2.501156 20 O 4.620259 3.180061 3.611933 4.665825 3.419271 21 C 4.282374 4.280571 3.432168 4.427507 2.826850 22 H 4.365411 4.364030 3.087787 3.929861 2.345578 23 H 5.191880 5.190005 4.500554 5.467340 3.802945 16 17 18 19 20 16 C 0.000000 17 H 1.097944 0.000000 18 H 1.094824 1.747621 0.000000 19 O 3.611681 4.665848 3.419602 0.000000 20 O 3.077014 4.065252 2.501811 2.295947 0.000000 21 C 3.431914 4.427693 2.827154 1.424886 1.424796 22 H 3.087642 3.930440 2.345670 2.074597 2.074631 23 H 4.500338 5.467622 3.803285 2.073108 2.073124 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.098183 1.799686 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 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116353 1.0146943 0.9502518 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 650.8623304795 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= 1.04D-03 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) = -500.488661775 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0093 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= 1.78D+02 8.74D+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= 2.94D+01 1.03D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.81D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.09D-10 3.75D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-13 9.68D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.20 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 -- -19.17696 -19.17686 -10.29252 -10.23863 -10.23805 Alpha occ. eigenvalues -- -10.18628 -10.18623 -10.18005 -10.17987 -10.16910 Alpha occ. eigenvalues -- -10.16860 -1.10708 -1.01316 -0.82922 -0.76592 Alpha occ. eigenvalues -- -0.73380 -0.72872 -0.64390 -0.61450 -0.60401 Alpha occ. eigenvalues -- -0.58477 -0.53234 -0.51158 -0.49427 -0.47034 Alpha occ. eigenvalues -- -0.44700 -0.44359 -0.44137 -0.40547 -0.39788 Alpha occ. eigenvalues -- -0.38948 -0.38420 -0.37346 -0.35523 -0.34891 Alpha occ. eigenvalues -- -0.32847 -0.31930 -0.31716 -0.28618 -0.19796 Alpha occ. eigenvalues -- -0.18566 Alpha virt. eigenvalues -- -0.00671 0.01035 0.08408 0.11251 0.11928 Alpha virt. eigenvalues -- 0.12235 0.12340 0.13542 0.14420 0.14547 Alpha virt. eigenvalues -- 0.16372 0.17164 0.17787 0.19285 0.19769 Alpha virt. eigenvalues -- 0.20335 0.22906 0.23635 0.24285 0.24944 Alpha virt. eigenvalues -- 0.30485 0.31346 0.32636 0.37006 0.43232 Alpha virt. eigenvalues -- 0.47411 0.47785 0.49135 0.50849 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54804 0.54875 0.56906 0.57951 Alpha virt. eigenvalues -- 0.60764 0.61346 0.61821 0.63663 0.66348 Alpha virt. eigenvalues -- 0.67891 0.71280 0.72319 0.74091 0.75230 Alpha virt. eigenvalues -- 0.77466 0.79566 0.79919 0.81076 0.82875 Alpha virt. eigenvalues -- 0.84269 0.85491 0.86471 0.88124 0.88499 Alpha virt. eigenvalues -- 0.88554 0.88751 0.89818 0.91415 0.93767 Alpha virt. eigenvalues -- 0.94054 0.95186 1.00846 1.01449 1.02277 Alpha virt. eigenvalues -- 1.02783 1.09266 1.09954 1.11417 1.15039 Alpha virt. eigenvalues -- 1.15259 1.19033 1.20460 1.25154 1.26472 Alpha virt. eigenvalues -- 1.36827 1.37052 1.39915 1.42744 1.43280 Alpha virt. eigenvalues -- 1.44022 1.47623 1.49298 1.52666 1.58578 Alpha virt. eigenvalues -- 1.64040 1.66174 1.72040 1.72242 1.75947 Alpha virt. eigenvalues -- 1.77147 1.79420 1.86029 1.87832 1.88548 Alpha virt. eigenvalues -- 1.90948 1.93689 1.95915 1.97611 1.97818 Alpha virt. eigenvalues -- 1.98221 2.00113 2.01882 2.04149 2.08912 Alpha virt. eigenvalues -- 2.12180 2.14173 2.16057 2.22961 2.25558 Alpha virt. eigenvalues -- 2.26305 2.27980 2.29241 2.31023 2.31876 Alpha virt. eigenvalues -- 2.37256 2.40204 2.43551 2.44810 2.45188 Alpha virt. eigenvalues -- 2.48438 2.52283 2.54657 2.59911 2.62742 Alpha virt. eigenvalues -- 2.64570 2.67609 2.69354 2.69449 2.73674 Alpha virt. eigenvalues -- 2.76578 2.80466 2.86755 2.87951 2.94472 Alpha virt. eigenvalues -- 3.10600 3.13183 4.00644 4.10764 4.12844 Alpha virt. eigenvalues -- 4.25238 4.26804 4.36281 4.37116 4.44931 Alpha virt. eigenvalues -- 4.49025 4.65067 4.87708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924410 0.111119 -0.006418 0.489165 0.380989 -0.042312 2 C 0.111119 5.000356 -0.022721 -0.006437 -0.018918 0.001053 3 C -0.006418 -0.022721 5.000024 0.110821 0.001054 -0.018796 4 C 0.489165 -0.006437 0.110821 4.924118 -0.042301 0.380981 5 H 0.380989 -0.018918 0.001054 -0.042301 0.540945 -0.000194 6 H -0.042312 0.001053 -0.018796 0.380981 -0.000194 0.540754 7 C -0.017173 0.552177 -0.043997 -0.022998 -0.004210 0.002139 8 H 0.000637 -0.052232 0.006098 -0.000075 0.000301 0.000020 9 C -0.022933 -0.043936 0.552591 -0.016925 0.002130 -0.004203 10 H -0.000073 0.006100 -0.052228 0.000640 0.000020 0.000298 11 H 0.001111 0.000137 0.361979 -0.008989 -0.000034 -0.000385 12 H -0.009031 0.361969 0.000139 0.001120 -0.000394 -0.000034 13 C -0.014583 -0.033058 0.374577 -0.004149 0.000289 0.000469 14 H 0.000346 0.002386 -0.039508 0.002086 0.000003 -0.000060 15 H 0.000568 0.001385 -0.033877 -0.010661 -0.000051 0.000528 16 C -0.004252 0.374493 -0.033073 -0.014634 0.000481 0.000291 17 H 0.002093 -0.039496 0.002372 0.000346 -0.000060 0.000003 18 H -0.010613 -0.033883 0.001395 0.000569 0.000528 -0.000051 19 O -0.038970 -0.000396 -0.010992 0.230395 0.002504 -0.036561 20 O 0.230249 -0.011018 -0.000393 -0.038964 -0.036575 0.002506 21 C -0.058086 0.000264 0.000266 -0.058067 0.005617 0.005622 22 H 0.004871 0.000723 0.000720 0.004884 -0.000394 -0.000393 23 H 0.003959 -0.000075 -0.000075 0.003950 0.000084 0.000083 7 8 9 10 11 12 1 C -0.017173 0.000637 -0.022933 -0.000073 0.001111 -0.009031 2 C 0.552177 -0.052232 -0.043936 0.006100 0.000137 0.361969 3 C -0.043997 0.006098 0.552591 -0.052228 0.361979 0.000139 4 C -0.022998 -0.000075 -0.016925 0.000640 -0.008989 0.001120 5 H -0.004210 0.000301 0.002130 0.000020 -0.000034 -0.000394 6 H 0.002139 0.000020 -0.004203 0.000298 -0.000385 -0.000034 7 C 4.906669 0.367241 0.511108 -0.051866 0.007405 -0.042463 8 H 0.367241 0.624368 -0.051835 -0.007443 -0.000145 -0.008008 9 C 0.511108 -0.051835 4.905882 0.367221 -0.042460 0.007408 10 H -0.051866 -0.007443 0.367221 0.624401 -0.008012 -0.000145 11 H 0.007405 -0.000145 -0.042460 -0.008012 0.613710 -0.000005 12 H -0.042463 -0.008008 0.007408 -0.000145 -0.000005 0.613716 13 C -0.031281 -0.000156 -0.023501 0.005709 -0.051204 0.005229 14 H 0.001698 -0.000001 -0.005879 -0.000049 -0.000662 -0.000112 15 H 0.001078 0.000017 0.003511 -0.000200 -0.000657 -0.000157 16 C -0.023468 0.005707 -0.031289 -0.000157 0.005230 -0.051191 17 H -0.005900 -0.000049 0.001707 -0.000001 -0.000113 -0.000664 18 H 0.003521 -0.000200 0.001075 0.000017 -0.000156 -0.000659 19 O 0.000481 0.000001 0.000580 -0.000014 0.000534 -0.000012 20 O 0.000588 -0.000014 0.000479 0.000001 -0.000012 0.000536 21 C -0.000127 0.000000 -0.000126 0.000000 -0.000038 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014583 0.000346 0.000568 -0.004252 0.002093 -0.010613 2 C -0.033058 0.002386 0.001385 0.374493 -0.039496 -0.033883 3 C 0.374577 -0.039508 -0.033877 -0.033073 0.002372 0.001395 4 C -0.004149 0.002086 -0.010661 -0.014634 0.000346 0.000569 5 H 0.000289 0.000003 -0.000051 0.000481 -0.000060 0.000528 6 H 0.000469 -0.000060 0.000528 0.000291 0.000003 -0.000051 7 C -0.031281 0.001698 0.001078 -0.023468 -0.005900 0.003521 8 H -0.000156 -0.000001 0.000017 0.005707 -0.000049 -0.000200 9 C -0.023501 -0.005879 0.003511 -0.031289 0.001707 0.001075 10 H 0.005709 -0.000049 -0.000200 -0.000157 -0.000001 0.000017 11 H -0.051204 -0.000662 -0.000657 0.005230 -0.000113 -0.000156 12 H 0.005229 -0.000112 -0.000157 -0.051191 -0.000664 -0.000659 13 C 5.060307 0.375941 0.352739 0.334028 -0.034025 -0.027674 14 H 0.375941 0.602010 -0.042618 -0.034047 -0.012453 0.004409 15 H 0.352739 -0.042618 0.605910 -0.027663 0.004413 -0.012432 16 C 0.334028 -0.034047 -0.027663 5.060373 0.375918 0.352771 17 H -0.034025 -0.012453 0.004413 0.375918 0.601976 -0.042590 18 H -0.027674 0.004409 -0.012432 0.352771 -0.042590 0.605857 19 O -0.004613 0.000031 0.013252 0.000339 -0.000029 0.000122 20 O 0.000331 -0.000029 0.000124 -0.004601 0.000031 0.013218 21 C -0.000458 -0.000014 -0.000314 -0.000454 -0.000014 -0.000311 22 H 0.000524 0.000089 -0.001823 0.000518 0.000089 -0.001815 23 H 0.000067 -0.000002 0.000264 0.000067 -0.000002 0.000263 19 20 21 22 23 1 C -0.038970 0.230249 -0.058086 0.004871 0.003959 2 C -0.000396 -0.011018 0.000264 0.000723 -0.000075 3 C -0.010992 -0.000393 0.000266 0.000720 -0.000075 4 C 0.230395 -0.038964 -0.058067 0.004884 0.003950 5 H 0.002504 -0.036575 0.005617 -0.000394 0.000084 6 H -0.036561 0.002506 0.005622 -0.000393 0.000083 7 C 0.000481 0.000588 -0.000127 -0.000062 0.000006 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 C 0.000580 0.000479 -0.000126 -0.000062 0.000006 10 H -0.000014 0.000001 0.000000 0.000000 0.000000 11 H 0.000534 -0.000012 -0.000038 0.000009 0.000000 12 H -0.000012 0.000536 -0.000038 0.000009 0.000000 13 C -0.004613 0.000331 -0.000458 0.000524 0.000067 14 H 0.000031 -0.000029 -0.000014 0.000089 -0.000002 15 H 0.013252 0.000124 -0.000314 -0.001823 0.000264 16 C 0.000339 -0.004601 -0.000454 0.000518 0.000067 17 H -0.000029 0.000031 -0.000014 0.000089 -0.000002 18 H 0.000122 0.013218 -0.000311 -0.001815 0.000263 19 O 8.190630 -0.042548 0.255549 -0.050853 -0.035380 20 O -0.042548 8.190873 0.255671 -0.050858 -0.035391 21 C 0.255549 0.255671 4.669202 0.360560 0.366170 22 H -0.050853 -0.050858 0.360560 0.665429 -0.072838 23 H -0.035380 -0.035391 0.366170 -0.072838 0.618185 Mulliken charges: 1 1 C 0.074930 2 C -0.149990 3 C -0.149958 4 C 0.075124 5 H 0.168186 6 H 0.168242 7 C -0.110568 8 H 0.115769 9 C -0.110550 10 H 0.115780 11 H 0.122756 12 H 0.122785 13 C -0.285509 14 H 0.146436 15 H 0.146663 16 C -0.285385 17 H 0.146448 18 H 0.146638 19 O -0.474051 20 O -0.474206 21 C 0.199127 22 H 0.140671 23 H 0.150662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243116 2 C -0.027205 3 C -0.027203 4 C 0.243365 7 C 0.005201 9 C 0.005230 13 C 0.007590 16 C 0.007701 19 O -0.474051 20 O -0.474206 21 C 0.490460 APT charges: 1 1 C 0.345515 2 C 0.123543 3 C 0.122719 4 C 0.346287 5 H 0.007830 6 H 0.007980 7 C -0.099669 8 H 0.002036 9 C -0.098408 10 H 0.001978 11 H -0.027152 12 H -0.027133 13 C 0.068435 14 H -0.041668 15 H -0.020974 16 C 0.068446 17 H -0.041643 18 H -0.020990 19 O -0.678910 20 O -0.678163 21 C 0.788966 22 H -0.070618 23 H -0.078406 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353345 2 C 0.096409 3 C 0.095567 4 C 0.354268 7 C -0.097634 9 C -0.096430 13 C 0.005793 16 C 0.005813 19 O -0.678910 20 O -0.678163 21 C 0.639942 Electronic spatial extent (au): = 1460.8421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2948 Y= -0.0010 Z= -0.2511 Tot= 0.3872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0283 YY= -66.2602 ZZ= -61.1108 XY= -0.0033 XZ= 2.6096 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5619 YY= -1.7938 ZZ= 3.3557 XY= -0.0033 XZ= 2.6096 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2713 YYY= 0.0103 ZZZ= -4.5925 XYY= -4.6217 XXY= -0.0161 XXZ= 2.3185 XZZ= 4.3040 YZZ= -0.0056 YYZ= -4.6099 XYZ= -0.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.9282 YYYY= -453.8169 ZZZZ= -400.3165 XXXY= -0.0381 XXXZ= 25.3644 YYYX= 0.0024 YYYZ= -0.0034 ZZZX= -1.4606 ZZZY= 0.0234 XXYY= -269.8311 XXZZ= -230.1697 YYZZ= -136.9240 XXYZ= -0.0234 YYXZ= 2.5276 ZZXY= 0.0064 N-N= 6.508623304795D+02 E-N=-2.466701346048D+03 KE= 4.958665269914D+02 Exact polarizability: 121.167 -0.014 96.474 6.346 -0.006 85.965 Approx polarizability: 204.134 -0.066 179.880 7.948 0.014 127.085 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 --- -533.8635 -12.6474 -8.8665 -7.9858 -0.0008 0.0003 Low frequencies --- 0.0007 98.0029 129.1057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.6171978 5.1179929 8.5080412 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 -- -533.8634 97.9600 129.0938 Red. masses -- 6.8978 4.2623 2.4877 Frc consts -- 1.1583 0.0241 0.0244 IR Inten -- 0.4450 0.0128 10.1807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 2 6 0.33 -0.08 -0.14 0.20 -0.06 0.01 0.01 0.00 0.03 3 6 0.33 0.08 -0.14 -0.20 -0.06 -0.01 0.01 0.00 0.03 4 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 5 1 0.23 -0.15 -0.19 -0.07 -0.17 -0.14 -0.04 0.00 -0.01 6 1 0.23 0.15 -0.19 0.07 -0.18 0.14 -0.04 0.00 -0.01 7 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 8 1 -0.16 0.01 0.14 0.15 0.17 0.03 0.03 0.00 0.01 9 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 10 1 -0.16 -0.01 0.14 -0.15 0.17 -0.03 0.03 0.00 0.01 11 1 0.15 0.06 -0.05 -0.32 -0.07 -0.06 0.02 0.00 0.03 12 1 0.15 -0.06 -0.05 0.32 -0.07 0.06 0.01 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 14 1 -0.11 -0.02 -0.10 -0.06 -0.10 0.02 -0.06 0.01 0.01 15 1 -0.03 0.01 0.14 -0.09 -0.24 -0.09 -0.05 -0.01 0.08 16 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 17 1 -0.11 0.02 -0.10 0.06 -0.10 -0.02 -0.06 -0.01 0.02 18 1 -0.03 -0.01 0.14 0.09 -0.24 0.09 -0.04 0.01 0.08 19 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.66 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 0.19 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 133.0301 174.3373 197.3084 Red. masses -- 4.3352 3.9880 1.8741 Frc consts -- 0.0452 0.0714 0.0430 IR Inten -- 0.0284 0.4004 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 -0.01 2 6 0.19 -0.07 -0.16 0.04 0.00 -0.06 -0.01 0.02 0.01 3 6 -0.19 -0.07 0.16 0.04 0.00 -0.06 0.01 0.02 -0.01 4 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.01 5 1 0.09 0.10 0.06 0.09 0.01 -0.10 -0.01 -0.03 -0.01 6 1 -0.09 0.10 -0.06 0.09 -0.01 -0.10 0.01 -0.03 0.01 7 6 0.08 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 8 1 0.16 -0.05 -0.16 -0.15 0.00 0.13 0.05 0.03 -0.05 9 6 -0.08 -0.03 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 10 1 -0.16 -0.05 0.16 -0.16 0.00 0.13 -0.05 0.03 0.05 11 1 -0.27 -0.08 0.21 0.04 0.00 -0.07 -0.02 0.02 -0.03 12 1 0.27 -0.08 -0.21 0.04 0.00 -0.07 0.02 0.02 0.03 13 6 0.04 0.02 0.04 0.21 0.00 -0.11 0.16 -0.01 -0.05 14 1 0.23 0.03 0.23 0.30 0.01 -0.02 0.42 -0.21 0.09 15 1 0.12 0.07 -0.14 0.24 -0.02 -0.23 0.31 0.16 -0.31 16 6 -0.04 0.02 -0.04 0.21 0.00 -0.11 -0.16 -0.01 0.05 17 1 -0.23 0.03 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.09 18 1 -0.12 0.07 0.14 0.24 0.02 -0.22 -0.31 0.16 0.31 19 8 0.07 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.02 0.05 20 8 -0.07 0.02 0.17 -0.12 0.00 0.09 0.04 -0.02 -0.05 21 6 0.00 -0.03 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.06 0.00 23 1 0.00 0.05 0.00 -0.17 0.00 0.28 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 245.4068 278.7742 369.5727 Red. masses -- 6.9781 4.5213 3.0180 Frc consts -- 0.2476 0.2070 0.2429 IR Inten -- 0.3937 0.2382 0.6076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.11 0.00 0.16 2 6 -0.05 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.11 0.00 0.16 5 1 -0.22 -0.31 -0.01 -0.09 0.03 -0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 7 6 -0.02 0.12 0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 8 1 -0.02 0.14 0.05 0.46 0.00 -0.24 0.14 0.02 -0.18 9 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 10 1 0.02 0.14 -0.05 0.46 0.00 -0.24 0.14 -0.02 -0.18 11 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 12 1 0.01 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 13 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 14 1 0.05 0.01 -0.07 -0.01 -0.01 0.09 0.32 0.00 0.15 15 1 0.05 0.10 -0.05 0.00 0.00 0.14 0.19 -0.01 -0.28 16 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 17 1 -0.05 0.01 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 18 1 -0.05 0.10 0.05 0.00 0.00 0.14 0.19 0.01 -0.28 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.2421 539.5763 593.0650 Red. masses -- 4.6821 4.0036 3.9144 Frc consts -- 0.7098 0.6868 0.8112 IR Inten -- 6.5228 0.8468 0.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.16 -0.01 0.00 0.03 0.19 0.00 -0.18 2 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.11 -0.02 0.01 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.05 -0.01 4 6 0.20 0.00 -0.16 0.01 0.00 -0.03 -0.20 0.00 0.19 5 1 -0.13 -0.03 0.11 -0.10 0.05 0.11 0.23 -0.04 -0.22 6 1 0.13 -0.03 -0.11 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.03 -0.06 0.17 8 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.17 0.03 0.34 9 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 -0.16 10 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.05 -0.33 11 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.06 -0.03 0.01 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.01 -0.02 13 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.02 0.06 -0.05 14 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.16 0.03 0.11 15 1 0.02 0.11 -0.17 -0.07 0.09 -0.12 0.05 0.08 -0.25 16 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.07 0.04 17 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.12 18 1 -0.01 0.10 0.17 0.08 0.09 0.12 -0.06 0.07 0.25 19 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 20 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6538 705.0201 745.4220 Red. masses -- 5.4169 1.2314 5.6829 Frc consts -- 1.1324 0.3606 1.8605 IR Inten -- 0.8779 31.7523 1.8966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 2 6 0.01 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.31 -0.02 0.02 0.05 -0.01 -0.01 -0.01 0.01 4 6 -0.04 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 5 1 -0.21 0.00 0.16 -0.25 0.06 0.19 0.16 0.21 0.02 6 1 -0.19 0.00 0.13 -0.26 -0.06 0.19 0.16 -0.21 0.02 7 6 0.14 0.03 0.16 -0.05 0.02 0.04 -0.03 0.00 0.04 8 1 0.04 -0.22 0.06 0.32 -0.03 -0.25 0.27 -0.07 -0.23 9 6 0.14 -0.02 0.17 -0.05 -0.02 0.04 -0.03 0.00 0.04 10 1 0.02 0.21 0.09 0.32 0.03 -0.25 0.27 0.07 -0.23 11 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.18 0.02 -0.12 12 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.18 -0.02 -0.12 13 6 -0.05 -0.06 -0.19 0.00 0.00 -0.02 -0.02 -0.01 0.00 14 1 -0.15 0.11 -0.20 -0.01 0.01 -0.02 0.06 -0.04 0.05 15 1 -0.09 0.04 0.05 0.00 -0.02 -0.02 0.03 0.05 -0.08 16 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 17 1 -0.13 -0.12 -0.19 -0.01 -0.01 -0.02 0.06 0.04 0.05 18 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 -0.05 -0.08 19 8 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 0.00 0.03 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.13 0.00 0.13 22 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 780.9557 810.3043 834.0573 Red. masses -- 1.2063 1.7986 1.4786 Frc consts -- 0.4335 0.6958 0.6060 IR Inten -- 8.4606 0.0033 19.2162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.01 0.01 3 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 4 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 5 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 6 1 0.37 0.22 -0.32 -0.17 -0.05 0.21 -0.36 -0.21 0.42 7 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.18 0.14 -0.05 -0.18 9 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 10 1 0.22 0.09 -0.21 0.15 0.00 -0.18 -0.14 -0.04 0.18 11 1 0.05 -0.03 -0.08 0.47 0.14 -0.26 -0.16 -0.05 0.10 12 1 0.05 0.03 -0.08 -0.47 0.14 0.25 0.16 -0.04 -0.10 13 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 14 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.06 -0.02 -0.15 15 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.02 -0.01 0.05 16 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 17 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.01 0.15 18 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.06 19 8 0.01 -0.04 0.00 0.03 -0.05 0.03 0.00 -0.01 -0.01 20 8 0.01 0.04 0.00 -0.03 -0.05 -0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 839.4401 853.9000 875.8247 Red. masses -- 2.0358 1.5309 3.2918 Frc consts -- 0.8452 0.6577 1.4877 IR Inten -- 0.0173 0.2062 19.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 2 6 0.03 -0.07 0.04 -0.02 -0.06 0.06 0.00 -0.04 0.01 3 6 0.03 0.07 0.04 -0.02 0.06 0.06 0.00 -0.04 -0.01 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.17 0.08 5 1 -0.07 0.05 0.06 0.19 -0.12 -0.17 -0.35 0.38 0.20 6 1 -0.06 -0.05 0.06 0.18 0.12 -0.16 0.35 0.38 -0.19 7 6 0.05 -0.01 0.04 -0.01 -0.01 0.04 -0.04 0.02 0.03 8 1 -0.01 0.02 0.11 0.27 0.01 -0.14 0.13 0.01 -0.09 9 6 0.05 0.01 0.04 -0.01 0.01 0.04 0.04 0.02 -0.03 10 1 0.00 -0.02 0.10 0.27 -0.01 -0.14 -0.14 0.01 0.10 11 1 0.02 0.06 0.21 -0.15 0.03 0.21 -0.21 -0.07 0.09 12 1 0.02 -0.06 0.21 -0.15 -0.03 0.21 0.21 -0.07 -0.09 13 6 -0.11 0.12 -0.09 0.04 0.07 -0.09 0.02 0.01 0.01 14 1 0.22 -0.18 0.08 -0.21 0.30 -0.21 0.00 0.03 0.00 15 1 0.09 0.41 -0.35 -0.13 -0.15 0.15 0.02 0.04 0.05 16 6 -0.11 -0.12 -0.09 0.04 -0.07 -0.09 -0.02 0.01 -0.01 17 1 0.22 0.18 0.08 -0.21 -0.30 -0.21 0.00 0.03 0.00 18 1 0.09 -0.41 -0.35 -0.13 0.15 0.15 -0.01 0.03 -0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 23 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8363 947.0195 960.0594 Red. masses -- 2.2149 3.1163 1.2958 Frc consts -- 1.1162 1.6467 0.7037 IR Inten -- 0.8604 47.5912 1.6550 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 2 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 0.06 3 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 5 1 -0.01 0.11 0.11 0.39 0.19 0.06 0.13 -0.20 -0.15 6 1 0.01 0.11 -0.11 -0.39 0.19 -0.06 0.12 0.20 -0.15 7 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.05 8 1 -0.22 -0.24 -0.07 0.24 0.03 -0.12 -0.25 0.10 0.20 9 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 10 1 0.22 -0.24 0.07 -0.23 0.04 0.12 -0.23 -0.09 0.19 11 1 -0.06 0.11 0.26 0.06 -0.02 -0.08 0.49 0.07 -0.16 12 1 0.06 0.11 -0.26 -0.06 -0.02 0.09 0.50 -0.07 -0.15 13 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 14 1 -0.05 -0.19 -0.21 0.00 0.05 0.06 -0.02 0.16 0.01 15 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 16 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 17 1 0.05 -0.19 0.20 0.00 0.06 -0.06 -0.01 -0.15 0.02 18 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.00 19 8 0.01 -0.04 0.01 -0.02 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.02 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 0.00 0.00 -0.01 22 1 0.00 0.06 0.00 0.00 0.18 0.00 -0.01 0.00 -0.01 23 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.7426 1006.2327 1011.1904 Red. masses -- 1.7700 5.4311 1.7925 Frc consts -- 0.9626 3.2399 1.0799 IR Inten -- 14.1588 19.2162 7.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.21 -0.06 0.19 -0.02 0.02 0.01 2 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 5 1 0.08 0.05 -0.01 0.16 -0.24 0.08 0.08 -0.02 -0.06 6 1 -0.08 0.04 0.02 0.15 0.24 0.08 -0.08 -0.02 0.05 7 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 8 1 -0.50 0.13 0.32 0.08 0.00 -0.03 -0.14 0.02 0.27 9 6 -0.03 0.04 0.12 -0.01 0.00 0.03 -0.08 -0.06 -0.05 10 1 0.52 0.14 -0.34 0.09 0.00 -0.04 0.14 0.02 -0.27 11 1 -0.16 -0.12 0.00 -0.23 0.00 0.03 -0.48 0.00 0.34 12 1 0.12 -0.11 0.01 -0.22 0.01 0.02 0.49 0.00 -0.34 13 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 14 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 0.02 -0.05 0.07 15 1 -0.01 0.06 0.10 0.02 0.05 0.00 0.04 -0.01 0.05 16 6 -0.02 0.04 0.06 -0.01 0.01 0.00 -0.02 -0.04 -0.08 17 1 0.06 0.08 0.12 0.04 0.12 0.00 -0.02 -0.05 -0.07 18 1 0.02 0.06 -0.10 0.02 -0.05 0.00 -0.04 -0.01 -0.05 19 8 0.00 -0.03 0.00 -0.05 0.17 -0.02 -0.01 -0.01 0.00 20 8 0.00 -0.03 0.00 -0.05 -0.17 -0.02 0.01 -0.01 0.00 21 6 0.00 0.04 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.07 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.6200 1052.5204 1070.1459 Red. masses -- 2.7560 2.0085 2.0338 Frc consts -- 1.6981 1.3109 1.3723 IR Inten -- 4.8457 5.8792 96.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 2 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 3 6 0.05 -0.14 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 0.01 -0.03 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 5 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 6 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 7 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 8 1 0.02 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 9 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 10 1 0.02 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 11 1 0.16 -0.16 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 12 1 0.16 0.16 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.02 -0.02 14 1 0.04 0.17 0.07 -0.26 0.05 -0.38 0.00 0.12 0.05 15 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.07 16 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.02 -0.02 17 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 18 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.07 19 8 0.01 0.00 0.01 0.02 0.01 0.01 0.07 0.00 0.06 20 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 21 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 22 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 23 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1094.5289 1111.6401 1158.0450 Red. masses -- 3.1569 1.7142 1.4820 Frc consts -- 2.2283 1.2481 1.1710 IR Inten -- 0.6426 0.6276 7.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 2 6 -0.02 -0.01 0.02 0.04 0.01 0.06 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 5 1 0.59 -0.11 -0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 6 1 -0.58 -0.11 0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 7 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.14 0.47 0.10 0.01 0.02 0.01 9 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 11 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 -0.02 0.00 -0.03 12 1 0.04 -0.03 -0.01 0.10 0.03 0.31 -0.02 0.00 -0.03 13 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 0.05 -0.01 0.08 -0.03 -0.24 -0.12 -0.01 -0.03 -0.02 15 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 0.01 0.04 0.02 16 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.08 -0.03 0.25 -0.12 -0.01 0.03 -0.02 18 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 0.01 -0.04 0.02 19 8 0.10 0.04 0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 -0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 23 1 0.00 0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1183.1355 1183.5643 1204.7665 Red. masses -- 1.1369 1.1715 1.8520 Frc consts -- 0.9377 0.9669 1.5838 IR Inten -- 44.5267 0.7073 210.0812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 2 6 -0.03 -0.01 -0.02 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 3 6 -0.02 0.00 0.00 0.05 -0.04 0.05 -0.01 0.01 0.00 4 6 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.06 0.05 -0.05 5 1 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.31 -0.31 -0.18 6 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 0.31 -0.18 7 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 8 1 0.19 0.42 0.17 0.14 0.31 0.12 -0.10 -0.23 -0.09 9 6 0.01 -0.01 0.01 -0.02 0.04 -0.02 0.00 0.01 0.00 10 1 0.15 -0.33 0.13 -0.18 0.40 -0.16 -0.10 0.23 -0.09 11 1 -0.15 0.01 -0.31 0.32 -0.05 0.50 0.10 0.00 0.17 12 1 -0.22 -0.02 -0.42 -0.27 -0.05 -0.41 0.10 0.00 0.17 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 14 1 -0.02 -0.03 -0.05 0.00 -0.10 -0.04 -0.07 -0.27 -0.21 15 1 0.06 0.28 0.18 -0.02 -0.10 -0.06 0.02 0.02 0.02 16 6 0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 17 1 -0.01 0.01 -0.04 0.01 -0.10 0.05 -0.07 0.27 -0.20 18 1 0.06 -0.29 0.19 0.00 -0.02 0.01 0.02 -0.02 0.02 19 8 0.03 0.00 0.02 -0.01 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.05 0.00 0.01 -0.01 -0.02 0.00 0.03 0.00 -0.03 23 1 -0.04 0.00 -0.06 0.01 0.02 0.01 -0.09 0.00 -0.10 37 38 39 A A A Frequencies -- 1207.4017 1234.8344 1297.8817 Red. masses -- 1.0526 1.1817 1.0924 Frc consts -- 0.9041 1.0616 1.0842 IR Inten -- 0.0162 22.1890 3.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 5 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 6 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 11 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.02 0.01 -0.01 0.04 12 1 0.01 0.00 0.01 -0.10 0.02 -0.02 -0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 14 1 0.00 0.01 0.00 0.11 0.41 0.33 0.04 0.51 0.21 15 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 17 1 0.00 0.01 0.00 0.11 -0.41 0.33 -0.04 0.51 -0.21 18 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 19 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1306.1547 1317.5490 1369.9999 Red. masses -- 1.2683 1.9558 1.3133 Frc consts -- 1.2749 2.0003 1.4523 IR Inten -- 0.0003 6.0377 0.8454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 4 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 8 1 0.01 0.01 0.00 0.09 0.15 0.09 -0.11 -0.24 -0.09 9 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 10 1 -0.01 0.01 0.00 0.09 -0.15 0.09 0.11 -0.24 0.09 11 1 0.00 0.00 0.00 0.02 -0.02 -0.03 0.17 0.01 0.28 12 1 0.00 0.00 0.00 0.02 0.02 -0.03 -0.17 0.01 -0.28 13 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 14 1 0.01 0.05 0.03 -0.07 -0.22 -0.17 0.08 0.24 0.18 15 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 16 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 17 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 18 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 19 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1402.3531 1452.6485 1464.6314 Red. masses -- 1.5927 2.5627 1.3326 Frc consts -- 1.8454 3.1862 1.6843 IR Inten -- 2.7743 80.9409 4.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 2 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 5 1 0.01 0.00 -0.01 -0.38 -0.15 -0.17 0.10 0.13 0.05 6 1 -0.01 0.00 0.01 -0.38 0.15 -0.17 -0.10 0.14 -0.05 7 6 0.01 0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 8 1 -0.20 -0.39 -0.16 0.04 0.07 0.00 0.00 -0.01 -0.01 9 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 10 1 0.20 -0.39 0.16 0.04 -0.07 0.00 0.00 -0.01 0.01 11 1 0.21 -0.05 0.30 -0.05 -0.03 -0.28 0.01 0.00 0.00 12 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.28 -0.01 0.00 -0.01 13 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 15 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 16 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 18 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 -0.01 0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.4104 1520.5571 1539.8310 Red. masses -- 1.9299 1.1018 1.2805 Frc consts -- 2.4988 1.5010 1.7888 IR Inten -- 17.9936 1.3487 6.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 2 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.02 0.08 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 5 1 0.12 0.04 0.07 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.12 -0.05 0.07 0.01 -0.01 0.00 0.06 -0.03 0.05 7 6 -0.03 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.05 -0.01 8 1 -0.20 -0.23 -0.17 -0.02 -0.06 -0.01 0.03 0.04 0.02 9 6 -0.03 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.05 -0.01 10 1 -0.20 0.23 -0.17 0.02 -0.06 0.01 0.03 -0.04 0.02 11 1 -0.31 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 12 1 -0.31 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 14 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 15 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.35 16 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 17 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.19 18 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.35 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.7877 1583.6765 1600.6742 Red. masses -- 3.0824 1.0960 3.6518 Frc consts -- 4.4185 1.6195 5.5127 IR Inten -- 7.9877 7.1509 1.9435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 -0.09 -0.06 0.00 0.00 0.00 0.15 0.08 0.17 3 6 -0.05 0.09 -0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 4 6 0.00 -0.14 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 6 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 7 6 0.07 0.23 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 8 1 -0.16 -0.22 -0.10 0.00 0.00 0.00 0.09 0.44 0.04 9 6 0.07 -0.23 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 10 1 -0.16 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 11 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 13 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.02 0.00 0.03 14 1 0.27 -0.08 0.21 -0.04 0.03 -0.03 0.11 -0.07 0.09 15 1 -0.13 -0.07 0.36 0.03 0.04 -0.03 -0.04 -0.02 0.23 16 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.03 17 1 0.27 0.08 0.22 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 18 1 -0.14 0.07 0.36 0.03 -0.04 -0.03 0.04 -0.01 -0.23 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3018.5961 3025.7864 3044.4598 Red. masses -- 1.0559 1.0732 1.0691 Frc consts -- 5.6685 5.7893 5.8384 IR Inten -- 106.9752 20.7255 72.9091 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 0.03 0.02 -0.04 -0.02 -0.02 0.04 14 1 -0.01 0.00 0.01 -0.46 -0.22 0.47 0.45 0.21 -0.45 15 1 0.03 -0.01 0.01 0.13 -0.04 0.02 -0.20 0.07 -0.04 16 6 0.00 0.00 0.00 -0.03 0.02 0.04 -0.02 0.02 0.04 17 1 -0.01 0.00 0.01 0.46 -0.22 -0.47 0.45 -0.21 -0.46 18 1 0.03 0.01 0.01 -0.13 -0.04 -0.02 -0.20 -0.07 -0.04 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 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.19 0.00 -0.83 0.00 0.00 0.00 0.01 0.00 -0.05 23 1 -0.50 0.00 0.11 0.00 0.00 0.00 0.02 0.00 0.00 55 56 57 A A A Frequencies -- 3059.0900 3075.8862 3094.0973 Red. masses -- 1.1148 1.0905 1.0940 Frc consts -- 6.1463 6.0787 6.1708 IR Inten -- 84.6615 7.3670 36.3569 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 1 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 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.01 0.00 14 1 0.01 0.00 -0.01 0.07 0.05 -0.09 0.13 0.07 -0.15 15 1 -0.05 0.02 -0.01 0.63 -0.25 0.18 0.60 -0.24 0.17 16 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 17 1 0.01 0.00 -0.01 -0.07 0.04 0.09 0.13 -0.07 -0.15 18 1 -0.05 -0.02 -0.01 -0.62 -0.24 -0.18 0.61 0.24 0.18 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 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.09 0.00 0.49 0.00 0.00 0.00 -0.01 0.00 0.07 23 1 -0.85 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.01 58 59 60 A A A Frequencies -- 3160.2252 3165.6344 3178.6250 Red. masses -- 1.0841 1.0873 1.0921 Frc consts -- 6.3788 6.4199 6.5009 IR Inten -- 5.9733 5.3329 48.3591 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 8 1 0.24 -0.24 0.34 -0.14 0.14 -0.20 -0.26 0.26 -0.37 9 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 10 1 -0.24 -0.24 -0.34 -0.15 -0.15 -0.21 0.26 0.25 0.37 11 1 -0.05 0.51 0.05 -0.07 0.63 0.06 -0.05 0.48 0.04 12 1 0.05 0.52 -0.05 -0.07 -0.64 0.06 0.05 0.47 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 18 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3192.8838 3295.1271 3311.8433 Red. masses -- 1.0971 1.0899 1.1011 Frc consts -- 6.5898 6.9726 7.1160 IR Inten -- 31.1059 0.0946 1.6113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.42 0.51 6 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 944.082381778.605891899.22412 X 0.99987 0.00000 0.01614 Y 0.00001 1.00000 -0.00026 Z -0.01614 0.00026 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04560 Rotational constants (GHZ): 1.91164 1.01469 0.95025 1 imaginary frequencies ignored. Zero-point vibrational energy 509367.7 (Joules/Mol) 121.74181 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.94 185.74 191.40 250.83 283.88 (Kelvin) 353.09 401.09 531.73 729.81 776.33 853.29 857.01 1014.37 1072.49 1123.62 1165.85 1200.02 1207.77 1228.57 1260.11 1330.63 1362.55 1381.31 1382.29 1447.74 1454.88 1471.32 1514.34 1539.70 1574.78 1599.40 1666.17 1702.27 1702.88 1733.39 1737.18 1776.65 1867.36 1879.26 1895.66 1971.12 2017.67 2090.03 2107.28 2132.86 2187.74 2215.47 2244.18 2278.55 2303.01 4343.08 4353.43 4380.29 4401.34 4425.51 4451.71 4546.85 4554.64 4573.33 4593.84 4740.95 4765.00 Zero-point correction= 0.194008 (Hartree/Particle) Thermal correction to Energy= 0.203328 Thermal correction to Enthalpy= 0.204272 Thermal correction to Gibbs Free Energy= 0.159590 Sum of electronic and zero-point Energies= -500.294654 Sum of electronic and thermal Energies= -500.285334 Sum of electronic and thermal Enthalpies= -500.284390 Sum of electronic and thermal Free Energies= -500.329072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.590 36.631 94.042 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.813 30.669 23.528 Vibration 1 0.603 1.951 3.495 Vibration 2 0.612 1.924 2.960 Vibration 3 0.613 1.920 2.902 Vibration 4 0.627 1.874 2.388 Vibration 5 0.637 1.844 2.158 Vibration 6 0.660 1.770 1.763 Vibration 7 0.679 1.713 1.541 Vibration 8 0.742 1.535 1.082 Vibration 9 0.862 1.234 0.640 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.392669D-73 -73.405974 -169.023501 Total V=0 0.678093D+16 15.831289 36.452891 Vib (Bot) 0.833235D-87 -87.079232 -200.507342 Vib (Bot) 1 0.209583D+01 0.321357 0.739952 Vib (Bot) 2 0.157956D+01 0.198536 0.457147 Vib (Bot) 3 0.153130D+01 0.185060 0.426117 Vib (Bot) 4 0.115430D+01 0.062319 0.143494 Vib (Bot) 5 0.101161D+01 0.005013 0.011544 Vib (Bot) 6 0.797016D+00 -0.098533 -0.226880 Vib (Bot) 7 0.690114D+00 -0.161079 -0.370899 Vib (Bot) 8 0.492764D+00 -0.307361 -0.707725 Vib (Bot) 9 0.321925D+00 -0.492246 -1.133438 Vib (Bot) 10 0.293746D+00 -0.532028 -1.225039 Vib (Bot) 11 0.253571D+00 -0.595901 -1.372113 Vib (Bot) 12 0.251802D+00 -0.598941 -1.379112 Vib (V=0) 0.143890D+03 2.158031 4.969049 Vib (V=0) 1 0.265465D+01 0.424008 0.976313 Vib (V=0) 2 0.215681D+01 0.333812 0.768629 Vib (V=0) 3 0.211086D+01 0.324460 0.747097 Vib (V=0) 4 0.175794D+01 0.245004 0.564141 Vib (V=0) 5 0.162843D+01 0.211769 0.487617 Vib (V=0) 6 0.144087D+01 0.158625 0.365246 Vib (V=0) 7 0.135221D+01 0.131043 0.301738 Vib (V=0) 8 0.120201D+01 0.079908 0.183994 Vib (V=0) 9 0.109467D+01 0.039284 0.090455 Vib (V=0) 10 0.107990D+01 0.033385 0.076871 Vib (V=0) 11 0.106062D+01 0.025561 0.058856 Vib (V=0) 12 0.105983D+01 0.025234 0.058104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639263D+06 5.805679 13.368071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334888 -0.000273754 0.000547988 2 6 0.000203694 -0.000472128 -0.000207799 3 6 0.000281139 0.000453636 -0.000226226 4 6 -0.000450554 0.000266813 0.000582558 5 1 0.000298982 0.000378383 -0.000211564 6 1 0.000327827 -0.000379147 -0.000236288 7 6 0.000110009 -0.000011642 0.000290139 8 1 -0.000256640 0.000239892 -0.000415278 9 6 0.000046344 0.000019756 0.000274044 10 1 -0.000259883 -0.000236525 -0.000412537 11 1 0.000055690 -0.000456860 0.000029621 12 1 0.000077730 0.000452222 0.000017998 13 6 -0.000080560 0.000062785 -0.000292757 14 1 -0.000354044 -0.000128278 0.000467723 15 1 0.000385011 -0.000120834 0.000159611 16 6 -0.000077839 -0.000057298 -0.000317720 17 1 -0.000355959 0.000129195 0.000470182 18 1 0.000396120 0.000122782 0.000168021 19 8 0.000262888 -0.000019617 -0.000077028 20 8 0.000237852 0.000022353 -0.000071112 21 6 -0.000297061 0.000003574 -0.000114979 22 1 -0.000065076 0.000000036 -0.000256354 23 1 -0.000150781 0.000004657 -0.000168245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582558 RMS 0.000274419 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 --- -0.10932 0.00158 0.00169 0.00202 0.00473 Eigenvalues --- 0.00517 0.01124 0.01588 0.01939 0.02130 Eigenvalues --- 0.02286 0.02912 0.03643 0.04140 0.04230 Eigenvalues --- 0.04534 0.05174 0.05306 0.05411 0.05948 Eigenvalues --- 0.05977 0.06411 0.07123 0.07554 0.08724 Eigenvalues --- 0.08799 0.09708 0.10499 0.11665 0.12868 Eigenvalues --- 0.13601 0.14658 0.15471 0.15989 0.17390 Eigenvalues --- 0.19072 0.19336 0.21447 0.22231 0.23042 Eigenvalues --- 0.24651 0.33198 0.37414 0.37427 0.42520 Eigenvalues --- 0.51050 0.54346 0.59989 0.62972 0.72464 Eigenvalues --- 0.75291 0.76601 0.77732 0.79955 0.84353 Eigenvalues --- 0.86887 0.87801 0.92427 0.97880 1.05822 Eigenvalues --- 1.07849 1.22764 1.24920 Eigenvalue 1 is -1.09D-01 should be greater than 0.000000 Eigenvector: X1 X4 X2 X3 Z1 1 0.40382 0.40318 -0.39540 -0.39441 -0.28660 Z4 Z2 Z3 Y4 Y1 1 -0.28612 0.16318 0.16256 0.13398 -0.13387 Angle between quadratic step and forces= 64.07 degrees. Linear search not attempted -- first point. TrRot= -0.000020 -0.000049 -0.000194 0.081289 0.000121 -0.081306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.42789 -0.00033 0.00000 -0.00341 -0.00363 1.42426 Y1 1.31475 -0.00027 0.00000 0.00138 0.00128 1.31603 Z1 -1.83583 0.00055 0.00000 0.00438 0.00400 -1.83183 X2 -2.24946 0.00020 0.00000 0.00035 0.00039 -2.24907 Y2 2.57754 -0.00047 0.00000 -0.00020 -0.00021 2.57733 Z2 0.15036 -0.00021 0.00000 0.00067 0.00072 0.15108 X3 -2.25348 0.00028 0.00000 0.00320 0.00316 -2.25033 Y3 -2.57774 0.00045 0.00000 0.00114 0.00113 -2.57661 Z3 0.14684 -0.00023 0.00000 -0.00071 -0.00060 0.14624 X4 1.42857 -0.00045 0.00000 -0.00473 -0.00499 1.42357 Y4 -1.31137 0.00027 0.00000 -0.00205 -0.00214 -1.31351 Z4 -1.83897 0.00058 0.00000 0.00505 0.00469 -1.83428 X5 0.94763 0.00030 0.00000 0.00556 0.00517 0.95280 Y5 2.53973 0.00038 0.00000 0.00315 0.00305 2.54278 Z5 -3.38818 -0.00021 0.00000 0.00147 0.00113 -3.38705 X6 0.94521 0.00033 0.00000 0.00680 0.00632 0.95154 Y6 -2.53411 -0.00038 0.00000 -0.00288 -0.00297 -2.53709 Z6 -3.39197 -0.00024 0.00000 0.00043 0.00014 -3.39183 X7 -3.98729 0.00011 0.00000 -0.00036 -0.00053 -3.98782 Y7 1.33163 -0.00001 0.00000 -0.00055 -0.00054 1.33108 Z7 -1.36544 0.00029 0.00000 -0.00158 -0.00131 -1.36675 X8 -5.01286 -0.00026 0.00000 0.00224 0.00192 -5.01094 Y8 2.35522 0.00024 0.00000 0.00011 0.00012 2.35534 Z8 -2.82277 -0.00042 0.00000 -0.00513 -0.00474 -2.82751 X9 -3.98858 0.00005 0.00000 0.00033 0.00012 -3.98847 Y9 -1.32699 0.00002 0.00000 0.00031 0.00032 -1.32667 Z9 -1.36760 0.00027 0.00000 -0.00195 -0.00165 -1.36925 X10 -5.01517 -0.00026 0.00000 0.00350 0.00310 -5.01208 Y10 -2.34714 -0.00024 0.00000 -0.00056 -0.00055 -2.34769 Z10 -2.82667 -0.00041 0.00000 -0.00571 -0.00528 -2.83195 X11 -2.05657 0.00006 0.00000 -0.00066 -0.00077 -2.05734 Y11 -4.61762 -0.00046 0.00000 -0.00103 -0.00105 -4.61867 Z11 -0.02760 0.00003 0.00000 0.00280 0.00290 -0.02471 X12 -2.05143 0.00008 0.00000 -0.00372 -0.00366 -2.05509 Y12 4.61771 0.00045 0.00000 0.00192 0.00190 4.61961 Z12 -0.01963 0.00002 0.00000 0.00357 0.00358 -0.01605 X13 -1.48826 -0.00008 0.00000 -0.00477 -0.00449 -1.49275 Y13 -1.47442 0.00006 0.00000 0.00001 0.00002 -1.47440 Z13 2.67498 -0.00029 0.00000 0.00328 0.00328 2.67825 X14 -2.83618 -0.00035 0.00000 -0.00721 -0.00677 -2.84295 Y14 -2.16123 -0.00013 0.00000 -0.00009 -0.00005 -2.16128 Z14 4.09498 0.00047 0.00000 0.00341 0.00358 4.09856 X15 0.35087 0.00039 0.00000 -0.00399 -0.00366 0.34721 Y15 -2.24033 -0.00012 0.00000 0.00069 0.00066 -2.23966 Z15 3.23322 0.00016 0.00000 0.00629 0.00608 3.23929 X16 -1.48756 -0.00008 0.00000 -0.00472 -0.00439 -1.49195 Y16 1.46919 -0.00006 0.00000 0.00083 0.00083 1.47002 Z16 2.67754 -0.00032 0.00000 0.00348 0.00345 2.68099 X17 -2.83696 -0.00036 0.00000 -0.00522 -0.00471 -2.84167 Y17 2.15422 0.00013 0.00000 0.00074 0.00078 2.15499 Z17 4.09694 0.00047 0.00000 0.00561 0.00574 4.10268 X18 0.35126 0.00040 0.00000 -0.00321 -0.00280 0.34846 Y18 2.23316 0.00012 0.00000 0.00011 0.00009 2.23325 Z18 3.23924 0.00017 0.00000 0.00434 0.00408 3.24332 X19 3.42598 0.00026 0.00000 0.00392 0.00382 3.42980 Y19 -2.16948 -0.00002 0.00000 0.00014 0.00003 -2.16945 Z19 -0.35545 -0.00008 0.00000 -0.00384 -0.00443 -0.35987 X20 3.42658 0.00024 0.00000 0.00436 0.00433 3.43091 Y20 2.16923 0.00002 0.00000 -0.00093 -0.00104 2.16819 Z20 -0.35101 -0.00007 0.00000 -0.00418 -0.00481 -0.35581 X21 4.53984 -0.00030 0.00000 0.00377 0.00384 4.54368 Y21 -0.00135 0.00000 0.00000 -0.00052 -0.00064 -0.00199 Z21 0.78859 -0.00011 0.00000 -0.00494 -0.00569 0.78291 X22 4.15626 -0.00007 0.00000 0.00485 0.00517 4.16144 Y22 -0.00355 0.00000 0.00000 -0.00016 -0.00025 -0.00380 Z22 2.82969 -0.00026 0.00000 -0.00531 -0.00600 2.82368 X23 6.58757 -0.00015 0.00000 0.00302 0.00306 6.59063 Y23 -0.00142 0.00000 0.00000 -0.00062 -0.00077 -0.00219 Z23 0.45167 -0.00017 0.00000 -0.00788 -0.00887 0.44280 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.008873 0.001800 NO RMS Displacement 0.003444 0.001200 NO Predicted change in Energy=-2.134536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C9H12O2|EM2015|03- Nov-2017|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.755607,0.695734,-0.971479|C,-1.190 361,1.363976,0.079565|C,-1.192491,-1.364082,0.077704|C,0.755966,-0.693 948,-0.973142|H,0.501464,1.343965,-1.792949|H,0.500185,-1.340995,-1.79 4954|C,-2.109985,0.704666,-0.722561|H,-2.652692,1.24633,-1.493746|C,-2 .110668,-0.702214,-0.723704|H,-2.653916,-1.242054,-1.495808|H,-1.08829 2,-2.443539,-0.014606|H,-1.08557,2.443585,-0.010388|C,-0.787554,-0.780 228,1.415536|H,-1.500842,-1.143675,2.16697|H,0.185672,-1.185531,1.7109 44|C,-0.787183,0.777463,1.416894|H,-1.501256,1.139963,2.168009|H,0.185 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GORDON Job cpu time: 0 days 0 hours 14 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 09:43:06 2017.