Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3680. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_b3ly p_631g_redo_freq.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; ------------------------ ex2 exo b3lyp 6-31g freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0143 -0.66982 -0.72866 C -2.01431 0.66973 -0.72872 C -0.82094 1.29561 -0.03717 C 0.43575 0.77731 -0.7848 C 0.43576 -0.77737 -0.78473 C -0.82091 -1.29563 -0.03705 H -0.84423 2.38917 -0.06062 H -2.80165 1.27572 -1.16941 H -2.80162 -1.27587 -1.16929 H 0.44808 1.1848 -1.80041 H 0.44809 -1.18495 -1.80032 H -0.84419 -2.38919 -0.06041 C -0.78645 -0.77713 1.42758 H -1.65629 -1.16868 1.96433 H 0.10285 -1.17623 1.92626 C -0.78646 0.77725 1.42751 H -1.65631 1.16883 1.96423 H 0.10283 1.1764 1.92616 O 1.67032 -1.14555 -0.16905 O 1.6703 1.14556 -0.16914 C 2.25995 0.00003 0.41016 H 2.10942 0.00008 1.5024 H 3.33464 0.00004 0.19021 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 -2.014297 -0.669824 -0.728664 2 6 0 -2.014308 0.669726 -0.728723 3 6 0 -0.820937 1.295613 -0.037167 4 6 0 0.435750 0.777306 -0.784798 5 6 0 0.435762 -0.777365 -0.784733 6 6 0 -0.820914 -1.295629 -0.037053 7 1 0 -0.844231 2.389174 -0.060616 8 1 0 -2.801646 1.275723 -1.169406 9 1 0 -2.801623 -1.275874 -1.169293 10 1 0 0.448076 1.184801 -1.800414 11 1 0 0.448089 -1.184945 -1.800315 12 1 0 -0.844188 -2.389192 -0.060406 13 6 0 -0.786448 -0.777131 1.427582 14 1 0 -1.656292 -1.168682 1.964329 15 1 0 0.102848 -1.176226 1.926261 16 6 0 -0.786462 0.777245 1.427514 17 1 0 -1.656313 1.168828 1.964226 18 1 0 0.102828 1.176399 1.926157 19 8 0 1.670323 -1.145545 -0.169048 20 8 0 1.670302 1.145557 -0.169137 21 6 0 2.259949 0.000034 0.410162 22 1 0 2.109416 0.000075 1.502396 23 1 0 3.334644 0.000035 0.190205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339550 0.000000 3 C 2.401087 1.514635 0.000000 4 C 2.846062 2.453060 1.551405 0.000000 5 C 2.453059 2.846059 2.536806 1.554671 0.000000 6 C 1.514635 2.401087 2.591242 2.536806 1.551405 7 H 3.342576 2.184479 1.094060 2.181951 3.491375 8 H 2.144604 1.086892 2.281572 3.298041 3.852785 9 H 1.086891 2.144604 3.437640 3.852787 3.298039 10 H 3.263673 2.734439 2.175250 1.094386 2.209492 11 H 2.734434 3.263666 3.297315 2.209492 1.094386 12 H 2.184479 3.342575 3.684952 3.491374 2.181950 13 C 2.483651 2.872401 2.538296 2.967266 2.527476 14 H 2.762108 3.280312 3.282766 3.964998 3.476659 15 H 3.433274 3.865078 3.289136 3.358117 2.760328 16 C 2.872402 2.483651 1.554086 2.527474 2.967268 17 H 3.280313 2.762107 2.172441 3.476658 3.964999 18 H 3.865079 3.433274 2.173061 2.760324 3.358119 19 O 3.757114 4.145473 3.490419 2.366574 1.427853 20 O 4.145473 3.757114 2.499241 1.427854 2.366575 21 C 4.473792 4.473792 3.372015 2.315121 2.315120 22 H 4.736180 4.736182 3.554665 2.938793 2.938791 23 H 5.468473 5.468473 4.358793 3.155688 3.155689 6 7 8 9 10 6 C 0.000000 7 H 3.684952 0.000000 8 H 3.437641 2.510112 0.000000 9 H 2.281571 4.300363 2.551597 0.000000 10 H 3.297319 2.479409 3.311666 4.124776 0.000000 11 H 2.175250 4.179829 4.124768 3.311659 2.369746 12 H 1.094060 4.778366 4.300363 2.510111 4.179833 13 C 1.554086 3.499080 3.875510 3.324671 3.974064 14 H 2.172441 4.173510 4.136091 3.338092 4.913302 15 H 2.173061 4.190074 4.902172 4.245979 4.425126 16 C 2.538297 2.194580 3.324671 3.875510 3.479900 17 H 3.282767 2.499741 3.338093 4.136090 4.312913 18 H 3.289136 2.512969 4.245980 4.902172 3.742539 19 O 2.499242 4.339237 5.182833 4.584297 3.096087 20 O 3.490414 2.807354 4.584299 5.182833 2.038735 21 C 3.372011 3.945321 5.453637 5.453635 3.094059 22 H 3.554657 4.107899 5.734486 5.734481 3.882291 23 H 4.358790 4.820155 6.413266 6.413264 3.701150 11 12 13 14 15 11 H 0.000000 12 H 2.479410 0.000000 13 C 3.479901 2.194580 0.000000 14 H 4.312914 2.499742 1.094549 0.000000 15 H 3.742544 2.512968 1.094900 1.759568 0.000000 16 C 3.974064 3.499080 1.554376 2.198046 2.203558 17 H 4.913301 4.173510 2.198046 2.337510 2.931786 18 H 4.425126 4.190073 2.203558 2.931785 2.352625 19 O 2.038735 2.807352 2.953080 3.951987 2.616914 20 O 3.096092 4.339232 3.504549 4.579695 3.498325 21 C 3.094062 3.945314 3.304491 4.372445 2.887080 22 H 3.882291 4.107886 2.999279 3.969878 2.364246 23 H 3.701155 4.820150 4.372469 5.424284 3.852530 16 17 18 19 20 16 C 0.000000 17 H 1.094549 0.000000 18 H 1.094900 1.759569 0.000000 19 O 3.504558 4.579704 3.498335 0.000000 20 O 2.953073 3.951980 2.616903 2.291102 0.000000 21 C 3.304494 4.372448 2.887083 1.412620 1.412620 22 H 2.999285 3.969885 2.364256 2.073396 2.073396 23 H 4.372471 5.424286 3.852531 2.052165 2.052165 21 22 23 21 C 0.000000 22 H 1.102559 0.000000 23 H 1.096973 1.795280 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 2.016184 0.669781 -0.675286 2 6 0 2.016185 -0.669769 -0.675294 3 6 0 0.798068 -1.295620 -0.028285 4 6 0 -0.430129 -0.777332 -0.821863 5 6 0 -0.430129 0.777339 -0.821857 6 6 0 0.798064 1.295622 -0.028269 7 1 0 0.822203 -2.389182 -0.050816 8 1 0 2.819264 -1.275788 -1.086559 9 1 0 2.819260 1.275809 -1.086543 10 1 0 -0.404920 -1.184866 -1.837225 11 1 0 -0.404916 1.184880 -1.837216 12 1 0 0.822195 2.389184 -0.050787 13 6 0 0.709495 0.777179 1.434111 14 1 0 1.558914 1.168744 2.002620 15 1 0 -0.197617 1.176300 1.899573 16 6 0 0.709498 -0.777197 1.434102 17 1 0 1.558918 -1.168766 2.002605 18 1 0 -0.197614 -1.176325 1.899558 19 8 0 -1.686595 1.145551 -0.252226 20 8 0 -1.686591 -1.145551 -0.252228 21 6 0 -2.297232 -0.000001 0.304843 22 1 0 -2.187162 -0.000002 1.401894 23 1 0 -3.363065 -0.000002 0.045323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109986 1.1789720 1.0804823 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 676.6132627659 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= 7.29D-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=164757679. 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) = -500.584871659 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 3.94D+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= 1.31D+01 8.17D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.75D-02 3.92D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-04 2.20D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.97D-07 8.53D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D-10 2.06D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-13 6.05D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 87.56 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 -- -19.15180 -19.15180 -10.27636 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18256 Alpha occ. eigenvalues -- -10.18237 -1.08201 -0.99185 -0.86268 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74115 -0.64160 -0.61847 -0.59220 Alpha occ. eigenvalues -- -0.58776 -0.52784 -0.50907 -0.49766 -0.48522 Alpha occ. eigenvalues -- -0.44864 -0.43810 -0.43352 -0.40528 -0.40478 Alpha occ. eigenvalues -- -0.39495 -0.38596 -0.37599 -0.35185 -0.33581 Alpha occ. eigenvalues -- -0.32396 -0.30701 -0.29990 -0.26207 -0.26116 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- 0.01198 0.08108 0.10162 0.10898 0.13081 Alpha virt. eigenvalues -- 0.13598 0.14088 0.14508 0.15459 0.17185 Alpha virt. eigenvalues -- 0.17335 0.17628 0.20197 0.20533 0.21053 Alpha virt. eigenvalues -- 0.21986 0.22311 0.22766 0.24005 0.24580 Alpha virt. eigenvalues -- 0.25505 0.28067 0.31745 0.34522 0.39845 Alpha virt. eigenvalues -- 0.42235 0.48702 0.49976 0.51623 0.53892 Alpha virt. eigenvalues -- 0.55152 0.55511 0.56433 0.59561 0.59588 Alpha virt. eigenvalues -- 0.61150 0.62257 0.63520 0.64095 0.66714 Alpha virt. eigenvalues -- 0.67500 0.67873 0.71086 0.71158 0.76797 Alpha virt. eigenvalues -- 0.78449 0.80784 0.81055 0.82539 0.83163 Alpha virt. eigenvalues -- 0.84536 0.84866 0.85241 0.86451 0.86765 Alpha virt. eigenvalues -- 0.88025 0.89884 0.91538 0.92095 0.93207 Alpha virt. eigenvalues -- 0.94017 0.94839 0.96366 1.02445 1.03261 Alpha virt. eigenvalues -- 1.08806 1.10692 1.11078 1.15982 1.17477 Alpha virt. eigenvalues -- 1.19770 1.21405 1.25468 1.30505 1.33058 Alpha virt. eigenvalues -- 1.37261 1.39211 1.48655 1.48933 1.53193 Alpha virt. eigenvalues -- 1.58355 1.60852 1.62554 1.63839 1.67114 Alpha virt. eigenvalues -- 1.69911 1.71253 1.74202 1.76594 1.77214 Alpha virt. eigenvalues -- 1.78101 1.83489 1.83792 1.87097 1.90593 Alpha virt. eigenvalues -- 1.92546 1.93290 1.99665 2.01098 2.01491 Alpha virt. eigenvalues -- 2.02105 2.05134 2.05632 2.07137 2.09601 Alpha virt. eigenvalues -- 2.12464 2.13018 2.18647 2.21031 2.21613 Alpha virt. eigenvalues -- 2.24392 2.26271 2.31090 2.36671 2.37314 Alpha virt. eigenvalues -- 2.39036 2.41281 2.44178 2.46298 2.46724 Alpha virt. eigenvalues -- 2.48826 2.54377 2.57262 2.62316 2.66954 Alpha virt. eigenvalues -- 2.67640 2.69518 2.70689 2.72660 2.77725 Alpha virt. eigenvalues -- 2.82314 2.82552 2.86844 2.89861 2.92600 Alpha virt. eigenvalues -- 2.99022 3.15607 4.01994 4.17414 4.21234 Alpha virt. eigenvalues -- 4.26904 4.27387 4.41309 4.42748 4.55888 Alpha virt. eigenvalues -- 4.56457 4.71235 5.03064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978535 0.654580 -0.051602 -0.017438 -0.033743 0.345759 2 C 0.654580 4.978535 0.345759 -0.033743 -0.017438 -0.051602 3 C -0.051602 0.345759 5.070915 0.347168 -0.048105 0.009731 4 C -0.017438 -0.033743 0.347168 4.895232 0.330811 -0.048105 5 C -0.033743 -0.017438 -0.048105 0.330811 4.895232 0.347168 6 C 0.345759 -0.051602 0.009731 -0.048105 0.347168 5.070915 7 H 0.006779 -0.035320 0.370082 -0.036964 0.005514 -0.000008 8 H -0.047084 0.366322 -0.041993 0.002213 0.000010 0.005508 9 H 0.366322 -0.047084 0.005508 0.000010 0.002213 -0.041993 10 H 0.001597 0.002454 -0.063627 0.375294 -0.036611 0.003252 11 H 0.002454 0.001597 0.003252 -0.036611 0.375294 -0.063627 12 H -0.035320 0.006779 -0.000008 0.005514 -0.036964 0.370082 13 C -0.025705 -0.033338 -0.039930 -0.024443 -0.025786 0.345702 14 H -0.004798 0.002125 0.001611 0.000198 0.004506 -0.030502 15 H 0.005134 0.000883 0.001482 0.002519 -0.009835 -0.033519 16 C -0.033338 -0.025705 0.345702 -0.025786 -0.024443 -0.039930 17 H 0.002125 -0.004798 -0.030502 0.004506 0.000198 0.001611 18 H 0.000883 0.005134 -0.033518 -0.009835 0.002519 0.001482 19 O 0.002468 0.000848 -0.001092 -0.031883 0.226941 -0.045070 20 O 0.000848 0.002468 -0.045070 0.226941 -0.031882 -0.001092 21 C -0.000127 -0.000127 0.001149 -0.057700 -0.057700 0.001148 22 H -0.000105 -0.000105 0.002595 0.002120 0.002120 0.002595 23 H 0.000015 0.000015 -0.000427 0.002742 0.002742 -0.000427 7 8 9 10 11 12 1 C 0.006779 -0.047084 0.366322 0.001597 0.002454 -0.035320 2 C -0.035320 0.366322 -0.047084 0.002454 0.001597 0.006779 3 C 0.370082 -0.041993 0.005508 -0.063627 0.003252 -0.000008 4 C -0.036964 0.002213 0.000010 0.375294 -0.036611 0.005514 5 C 0.005514 0.000010 0.002213 -0.036611 0.375294 -0.036964 6 C -0.000008 0.005508 -0.041993 0.003252 -0.063627 0.370082 7 H 0.610163 -0.005884 -0.000131 -0.004993 -0.000169 0.000000 8 H -0.005884 0.592947 -0.006586 0.000338 0.000010 -0.000131 9 H -0.000131 -0.006586 0.592947 0.000010 0.000338 -0.005884 10 H -0.004993 0.000338 0.000010 0.615711 -0.006009 -0.000169 11 H -0.000169 0.000010 0.000338 -0.006009 0.615711 -0.004993 12 H 0.000000 -0.000131 -0.005884 -0.000169 -0.004993 0.610162 13 C 0.005163 -0.000178 0.003489 0.000110 0.006122 -0.040596 14 H -0.000145 -0.000003 0.000493 0.000009 -0.000159 -0.002398 15 H -0.000135 0.000019 -0.000181 -0.000039 0.000254 -0.001198 16 C -0.040596 0.003489 -0.000178 0.006122 0.000110 0.005163 17 H -0.002398 0.000493 -0.000003 -0.000159 0.000009 -0.000145 18 H -0.001198 -0.000181 0.000019 0.000254 -0.000039 -0.000135 19 O -0.000074 0.000003 -0.000051 0.002689 -0.042603 0.000828 20 O 0.000828 -0.000051 0.000003 -0.042603 0.002689 -0.000074 21 C -0.000360 0.000001 0.000001 0.005687 0.005687 -0.000360 22 H 0.000071 0.000000 0.000000 -0.000608 -0.000608 0.000071 23 H -0.000002 0.000000 0.000000 0.000265 0.000265 -0.000002 13 14 15 16 17 18 1 C -0.025705 -0.004798 0.005134 -0.033338 0.002125 0.000883 2 C -0.033338 0.002125 0.000883 -0.025705 -0.004798 0.005134 3 C -0.039930 0.001611 0.001482 0.345702 -0.030502 -0.033518 4 C -0.024443 0.000198 0.002519 -0.025786 0.004506 -0.009835 5 C -0.025786 0.004506 -0.009835 -0.024443 0.000198 0.002519 6 C 0.345702 -0.030502 -0.033519 -0.039930 0.001611 0.001482 7 H 0.005163 -0.000145 -0.000135 -0.040596 -0.002398 -0.001198 8 H -0.000178 -0.000003 0.000019 0.003489 0.000493 -0.000181 9 H 0.003489 0.000493 -0.000181 -0.000178 -0.000003 0.000019 10 H 0.000110 0.000009 -0.000039 0.006122 -0.000159 0.000254 11 H 0.006122 -0.000159 0.000254 0.000110 0.000009 -0.000039 12 H -0.040596 -0.002398 -0.001198 0.005163 -0.000145 -0.000135 13 C 5.085422 0.368683 0.362139 0.357663 -0.030356 -0.032710 14 H 0.368683 0.591191 -0.035747 -0.030356 -0.010656 0.004162 15 H 0.362139 -0.035747 0.587352 -0.032710 0.004162 -0.009957 16 C 0.357663 -0.030356 -0.032710 5.085422 0.368683 0.362139 17 H -0.030356 -0.010656 0.004162 0.368683 0.591191 -0.035746 18 H -0.032710 0.004162 -0.009957 0.362139 -0.035746 0.587352 19 O -0.001532 0.000154 0.009382 0.000876 -0.000018 -0.000391 20 O 0.000876 -0.000018 -0.000391 -0.001532 0.000154 0.009383 21 C 0.000659 0.000013 -0.000427 0.000659 0.000013 -0.000427 22 H -0.001046 0.000017 0.000168 -0.001046 0.000017 0.000168 23 H 0.000141 -0.000002 0.000114 0.000141 -0.000002 0.000114 19 20 21 22 23 1 C 0.002468 0.000848 -0.000127 -0.000105 0.000015 2 C 0.000848 0.002468 -0.000127 -0.000105 0.000015 3 C -0.001092 -0.045070 0.001149 0.002595 -0.000427 4 C -0.031883 0.226941 -0.057700 0.002120 0.002742 5 C 0.226941 -0.031882 -0.057700 0.002120 0.002742 6 C -0.045070 -0.001092 0.001148 0.002595 -0.000427 7 H -0.000074 0.000828 -0.000360 0.000071 -0.000002 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000051 0.000003 0.000001 0.000000 0.000000 10 H 0.002689 -0.042603 0.005687 -0.000608 0.000265 11 H -0.042603 0.002689 0.005687 -0.000608 0.000265 12 H 0.000828 -0.000074 -0.000360 0.000071 -0.000002 13 C -0.001532 0.000876 0.000659 -0.001046 0.000141 14 H 0.000154 -0.000018 0.000013 0.000017 -0.000002 15 H 0.009382 -0.000391 -0.000427 0.000168 0.000114 16 C 0.000876 -0.001532 0.000659 -0.001046 0.000141 17 H -0.000018 0.000154 0.000013 0.000017 -0.000002 18 H -0.000391 0.009383 -0.000427 0.000168 0.000114 19 O 8.257708 -0.048211 0.264065 -0.053047 -0.033825 20 O -0.048211 8.257708 0.264065 -0.053047 -0.033825 21 C 0.264065 0.264065 4.641092 0.353131 0.373037 22 H -0.053047 -0.053047 0.353131 0.700186 -0.073588 23 H -0.033825 -0.033825 0.373037 -0.073588 0.619068 Mulliken charges: 1 1 C -0.118238 2 C -0.118238 3 C -0.149081 4 C 0.127237 5 C 0.127237 6 C -0.149081 7 H 0.129778 8 H 0.130739 9 H 0.130739 10 H 0.141027 11 H 0.141027 12 H 0.129778 13 C -0.280547 14 H 0.141621 15 H 0.150530 16 C -0.280547 17 H 0.141621 18 H 0.150530 19 O -0.508166 20 O -0.508166 21 C 0.206820 22 H 0.119939 23 H 0.143439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012501 2 C 0.012501 3 C -0.019303 4 C 0.268264 5 C 0.268264 6 C -0.019303 13 C 0.011604 16 C 0.011605 19 O -0.508166 20 O -0.508166 21 C 0.470198 APT charges: 1 1 C -0.029203 2 C -0.029202 3 C 0.045623 4 C 0.440978 5 C 0.440979 6 C 0.045622 7 H -0.046293 8 H 0.006844 9 H 0.006844 10 H -0.067154 11 H -0.067153 12 H -0.046292 13 C 0.072748 14 H -0.039009 15 H -0.023287 16 C 0.072748 17 H -0.039009 18 H -0.023286 19 O -0.691493 20 O -0.691493 21 C 0.843462 22 H -0.105882 23 H -0.077092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022359 2 C -0.022358 3 C -0.000670 4 C 0.373824 5 C 0.373826 6 C -0.000670 13 C 0.010452 16 C 0.010453 19 O -0.691493 20 O -0.691493 21 C 0.660488 Electronic spatial extent (au): = 1325.4172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3879 Y= 0.0000 Z= 0.0978 Tot= 1.3913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4278 YY= -66.6933 ZZ= -63.4981 XY= 0.0000 XZ= -2.2205 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4453 YY= -1.8202 ZZ= 1.3750 XY= 0.0000 XZ= -2.2205 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1832 YYY= 0.0001 ZZZ= -2.7672 XYY= 8.8116 XXY= 0.0000 XXZ= 1.5122 XZZ= -5.9665 YZZ= 0.0000 YYZ= -2.2212 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.6274 YYYY= -446.2335 ZZZZ= -383.4759 XXXY= 0.0002 XXXZ= -18.1684 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 7.5670 ZZZY= 0.0001 XXYY= -234.5557 XXZZ= -209.7182 YYZZ= -135.8439 XXYZ= 0.0000 YYXZ= -4.1023 ZZXY= -0.0001 N-N= 6.766132627659D+02 E-N=-2.518419134365D+03 KE= 4.960134119423D+02 Exact polarizability: 96.249 0.000 87.395 -6.502 0.000 79.044 Approx polarizability: 131.426 0.000 142.538 -10.773 0.000 114.226 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 --- -9.3262 -0.0007 -0.0006 -0.0005 9.2910 9.9453 Low frequencies --- 106.4658 147.2392 234.7371 Diagonal vibrational polarizability: 12.7826140 3.4564446 10.5716503 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 -- 106.4652 147.2365 234.7364 Red. masses -- 5.2423 2.3092 4.1899 Frc consts -- 0.0350 0.0295 0.1360 IR Inten -- 0.0453 7.8020 4.3845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 -0.02 -0.07 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 5 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 6 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.11 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 8 1 -0.04 -0.14 0.11 0.00 0.00 0.05 -0.16 0.00 -0.21 9 1 0.04 -0.14 -0.11 0.00 0.00 0.05 -0.16 0.00 -0.21 10 1 0.20 0.09 -0.06 0.02 -0.01 -0.03 0.14 0.01 0.07 11 1 -0.20 0.09 0.06 0.02 0.01 -0.03 0.14 -0.01 0.07 12 1 0.11 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 0.15 0.09 -0.11 -0.03 0.00 0.01 0.30 0.01 -0.02 15 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 16 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 -0.15 0.09 0.11 -0.03 0.00 0.01 0.30 -0.01 -0.02 18 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.11 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.11 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.19 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.05 0.00 0.09 0.00 0.64 -0.08 0.00 -0.02 4 5 6 A A A Frequencies -- 248.0632 349.6602 366.2621 Red. masses -- 1.8192 2.4514 4.4864 Frc consts -- 0.0660 0.1766 0.3546 IR Inten -- 0.0693 1.3615 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.09 0.00 0.13 -0.03 0.17 -0.01 2 6 0.01 0.03 0.02 0.09 0.00 0.13 0.03 0.17 0.01 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 5 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 6 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 7 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 8 1 0.03 0.04 0.04 0.26 0.00 0.48 0.08 0.24 0.02 9 1 -0.03 0.04 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 10 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.04 -0.28 0.09 11 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.04 -0.28 -0.09 12 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 14 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 15 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.01 0.09 16 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 17 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 18 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.01 -0.09 19 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.20 0.03 0.08 20 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.20 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 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.03 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.3231 488.5411 584.3977 Red. masses -- 4.5384 4.1498 4.1332 Frc consts -- 0.4221 0.5836 0.8317 IR Inten -- 0.4048 1.8416 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 2 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 4 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 5 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 6 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 7 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 8 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 9 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 10 1 -0.18 -0.07 -0.06 -0.03 0.04 0.10 0.10 -0.04 0.00 11 1 0.18 -0.07 0.06 -0.03 -0.04 0.10 -0.10 -0.04 0.00 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 13 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 14 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 15 1 0.01 0.16 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 16 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 17 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 18 1 -0.01 0.16 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 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 -0.01 0.00 -0.03 0.00 0.05 0.00 0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.15 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 620.8917 638.6694 716.9458 Red. masses -- 3.7155 5.9176 1.5344 Frc consts -- 0.8439 1.4222 0.4647 IR Inten -- 0.3743 4.0481 37.1395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 2 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 3 6 0.02 -0.03 -0.13 -0.03 0.29 0.01 0.02 -0.03 0.02 4 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 5 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 6 6 -0.02 -0.03 0.13 -0.03 -0.29 0.01 0.02 0.03 0.02 7 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 8 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.59 9 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.59 10 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 11 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 12 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 13 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.00 0.01 -0.05 14 1 -0.07 0.09 0.25 0.06 0.07 0.04 0.06 -0.05 -0.09 15 1 -0.07 0.04 0.08 0.05 0.09 0.21 0.05 0.01 0.04 16 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.00 -0.01 -0.05 17 1 0.07 0.09 -0.25 0.06 -0.07 0.04 0.06 0.05 -0.09 18 1 0.07 0.04 -0.08 0.05 -0.09 0.21 0.05 -0.01 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 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.8970 793.2315 796.8255 Red. masses -- 9.9674 5.1491 3.8966 Frc consts -- 3.2498 1.9089 1.4577 IR Inten -- 0.2359 5.0436 0.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 3 6 0.03 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 5 6 -0.12 0.17 0.00 0.02 0.20 -0.15 0.03 -0.11 0.18 6 6 0.03 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 7 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 8 1 0.02 0.01 -0.05 0.15 -0.03 -0.05 -0.17 -0.15 -0.11 9 1 0.02 -0.01 -0.05 -0.15 -0.03 0.05 -0.17 0.15 -0.11 10 1 -0.03 -0.05 -0.05 0.01 0.15 0.18 0.17 0.25 0.13 11 1 -0.03 0.05 -0.05 -0.01 0.15 -0.18 0.17 -0.25 0.13 12 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.15 14 1 -0.02 0.00 0.06 0.09 -0.06 -0.18 0.08 -0.14 -0.28 15 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.05 16 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.15 17 1 -0.02 0.00 0.06 -0.09 -0.06 0.18 0.08 0.14 -0.28 18 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.05 19 8 -0.05 0.49 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 8 -0.05 -0.49 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.44 0.00 -0.22 0.00 0.04 0.00 0.11 0.00 -0.05 23 1 0.16 0.00 0.02 0.00 0.26 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.4872 835.1347 870.4365 Red. masses -- 1.5245 2.6332 2.1964 Frc consts -- 0.6225 1.0820 0.9805 IR Inten -- 7.4935 4.5364 7.1231 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 2 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 3 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.03 -0.10 4 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 5 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 6 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.03 -0.10 7 1 0.00 -0.05 -0.07 0.03 0.11 0.14 -0.19 -0.02 -0.38 8 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 9 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 10 1 -0.01 0.08 0.00 0.15 -0.24 0.16 -0.01 0.28 -0.02 11 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.16 -0.01 -0.28 -0.02 12 1 0.00 0.05 -0.07 -0.03 0.11 -0.14 -0.19 0.02 -0.38 13 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 14 1 0.23 -0.28 -0.23 0.01 -0.16 0.24 -0.10 0.31 0.15 15 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.10 -0.03 -0.04 16 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 17 1 0.23 0.28 -0.23 -0.01 -0.16 -0.24 -0.10 -0.31 0.15 18 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.10 0.03 -0.04 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 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.3167 962.6828 964.1255 Red. masses -- 2.2573 2.4518 1.3993 Frc consts -- 1.2062 1.3387 0.7663 IR Inten -- 14.6047 0.2215 0.0142 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 2 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 3 6 0.08 0.05 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 4 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.01 5 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.01 6 6 -0.08 0.05 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 7 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 8 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 9 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 10 1 0.07 0.17 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 11 1 -0.07 0.17 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 12 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 13 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 14 1 0.04 0.00 -0.17 -0.08 0.07 0.04 0.05 0.02 -0.15 15 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 16 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 17 1 -0.04 0.00 0.17 -0.08 -0.07 0.04 -0.05 0.02 0.15 18 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 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 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5982 999.5110 1025.1493 Red. masses -- 2.7512 4.8904 4.5421 Frc consts -- 1.5810 2.8785 2.8124 IR Inten -- 37.2063 15.8654 11.2375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.11 -0.01 0.01 -0.02 -0.09 -0.09 0.05 2 6 0.06 -0.02 -0.11 -0.01 -0.01 -0.02 0.09 -0.09 -0.05 3 6 -0.05 0.09 0.05 -0.03 -0.01 0.02 0.04 0.24 0.01 4 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 5 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 6 6 0.05 0.09 -0.05 -0.03 0.01 0.02 -0.04 0.24 -0.01 7 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 8 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.12 -0.05 9 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.12 0.05 10 1 0.27 -0.01 -0.07 0.33 0.06 -0.10 -0.30 -0.20 -0.06 11 1 -0.27 -0.01 0.07 0.33 -0.06 -0.10 0.30 -0.20 0.06 12 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 14 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 15 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 16 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 17 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 18 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 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 0.13 0.00 -0.21 0.00 0.20 0.00 -0.14 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.24 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1030.0700 1052.3087 1066.8639 Red. masses -- 2.4707 2.1521 3.1564 Frc consts -- 1.5445 1.4041 2.1167 IR Inten -- 8.2691 1.1559 11.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 0.00 0.04 0.03 0.04 -0.02 0.02 2 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.17 0.10 0.00 0.02 4 6 0.05 -0.10 0.01 -0.06 0.05 -0.07 0.16 0.04 -0.06 5 6 0.05 0.10 0.01 0.06 0.05 0.07 -0.16 0.04 0.06 6 6 -0.08 -0.05 0.07 0.01 -0.05 -0.17 -0.10 0.00 -0.02 7 1 -0.04 0.04 0.00 -0.01 -0.06 0.54 0.35 0.01 0.00 8 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 -0.09 -0.17 0.11 9 1 -0.06 0.20 0.06 -0.10 0.18 0.05 0.09 -0.17 -0.11 10 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 11 1 0.12 0.41 0.13 0.09 0.17 0.12 0.02 0.05 0.06 12 1 -0.04 -0.04 0.00 0.01 -0.06 -0.54 -0.35 0.01 0.00 13 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 14 1 -0.01 0.36 -0.15 0.01 -0.12 0.09 -0.12 0.06 0.33 15 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 16 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 17 1 -0.01 -0.36 -0.15 -0.01 -0.12 -0.09 0.12 0.06 -0.33 18 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 19 8 -0.02 -0.02 0.01 0.01 0.01 -0.02 0.11 0.04 -0.06 20 8 -0.02 0.02 0.01 -0.01 0.01 0.02 -0.11 0.04 0.06 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.11 0.00 23 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.8753 1117.5661 1138.8034 Red. masses -- 2.8529 2.8048 2.1067 Frc consts -- 2.0076 2.0639 1.6097 IR Inten -- 24.3290 12.6408 128.2192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 5 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 6 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 7 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 8 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.28 -0.08 9 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.28 -0.08 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.03 -0.28 0.12 11 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.03 0.28 0.12 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 14 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 15 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.07 -0.06 16 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 17 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 18 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.07 -0.06 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.08 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.08 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.18 22 1 0.10 0.00 -0.03 0.00 -0.10 0.00 0.39 0.00 -0.20 23 1 -0.03 0.00 0.07 0.00 -0.05 0.00 -0.04 0.00 0.23 31 32 33 A A A Frequencies -- 1155.1045 1169.3978 1190.5657 Red. masses -- 1.3091 1.0818 2.0264 Frc consts -- 1.0291 0.8716 1.6923 IR Inten -- 27.4292 7.7979 116.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 3 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.04 5 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.04 6 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 7 1 0.24 -0.02 0.01 0.15 0.02 0.31 0.00 0.01 -0.10 8 1 -0.22 -0.42 0.14 0.16 0.30 -0.09 0.06 0.10 -0.05 9 1 -0.22 0.42 0.14 0.16 -0.30 -0.09 0.06 -0.10 -0.05 10 1 -0.04 0.22 -0.11 -0.06 0.23 -0.09 0.07 -0.19 0.09 11 1 -0.04 -0.22 -0.11 -0.06 -0.23 -0.09 0.07 0.19 0.09 12 1 0.24 0.02 0.01 0.15 -0.02 0.31 0.00 -0.01 -0.10 13 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.05 -0.04 0.01 0.33 -0.25 -0.01 -0.05 0.05 15 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.03 16 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.05 -0.04 0.01 -0.33 -0.25 -0.01 0.05 0.05 18 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.03 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 0.30 0.00 -0.12 0.10 0.00 -0.04 0.49 0.00 -0.12 23 1 -0.12 0.00 0.27 -0.05 0.00 0.10 -0.37 0.00 0.61 34 35 36 A A A Frequencies -- 1208.6518 1218.1801 1268.6870 Red. masses -- 1.2851 1.0599 1.1833 Frc consts -- 1.1061 0.9267 1.1221 IR Inten -- 3.4803 0.0078 0.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 5 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 6 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 7 1 -0.20 -0.03 0.32 0.00 0.00 0.04 -0.34 -0.01 -0.06 8 1 -0.13 -0.21 0.02 0.00 0.01 0.00 -0.02 0.02 0.01 9 1 -0.13 0.21 0.02 0.00 0.01 0.00 0.02 0.02 -0.01 10 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 11 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 12 1 -0.20 0.03 0.32 0.00 0.00 -0.04 0.34 -0.01 0.06 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 14 1 0.01 -0.02 0.05 0.00 -0.01 0.01 -0.04 0.39 -0.10 15 1 0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 16 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 17 1 0.01 0.02 0.05 0.00 -0.01 -0.01 0.04 0.39 0.10 18 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 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 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 23 1 -0.04 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1640 1303.6097 1326.1786 Red. masses -- 1.4863 1.6390 1.2618 Frc consts -- 1.4554 1.6410 1.3075 IR Inten -- 3.1157 0.6117 0.2604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.00 2 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.01 -0.03 0.00 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 4 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.00 -0.03 0.02 5 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.00 -0.03 -0.02 6 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 7 1 -0.27 -0.03 0.08 -0.03 -0.02 0.53 0.33 0.02 -0.14 8 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 9 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 10 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 11 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 12 1 -0.27 0.03 0.08 0.03 -0.02 -0.53 -0.33 0.02 0.14 13 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 14 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 15 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 16 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 17 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 18 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 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 -0.01 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 -0.09 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.2429 1348.2831 1372.8237 Red. masses -- 1.3023 1.3193 1.6613 Frc consts -- 1.3742 1.4131 1.8447 IR Inten -- 0.7229 0.0031 0.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.01 2 6 0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 3 6 0.04 0.01 0.01 -0.04 0.01 -0.05 -0.09 -0.05 0.01 4 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 0.12 0.00 5 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.12 0.00 6 6 -0.04 0.01 -0.01 0.04 0.01 0.05 -0.09 0.05 0.01 7 1 -0.33 0.00 -0.04 0.14 0.00 0.35 0.47 -0.04 0.00 8 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 0.03 0.03 -0.03 9 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 0.03 -0.03 -0.03 10 1 0.13 0.43 -0.17 0.06 -0.14 0.06 -0.06 -0.34 0.20 11 1 -0.13 0.43 0.17 -0.06 -0.14 -0.06 -0.06 0.34 0.20 12 1 0.33 0.00 0.04 -0.14 0.00 -0.35 0.47 0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 -0.05 0.02 14 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 0.08 -0.06 15 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 0.00 0.19 -0.20 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 0.05 0.02 17 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 -0.08 -0.06 18 1 0.01 0.15 0.12 0.00 0.18 0.17 0.00 -0.19 -0.20 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 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1380.1594 1394.8252 1397.8042 Red. masses -- 1.2513 1.4890 1.3143 Frc consts -- 1.4044 1.7068 1.5130 IR Inten -- 8.2581 0.3099 1.5201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 2 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 -0.06 -0.02 -0.01 -0.05 0.02 -0.02 -0.03 0.05 0.00 5 6 -0.06 0.02 -0.01 0.05 0.02 0.02 -0.03 -0.05 0.00 6 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 7 1 -0.03 -0.03 -0.22 -0.12 0.00 0.19 0.08 -0.01 0.42 8 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 9 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 10 1 0.56 0.07 -0.04 0.51 -0.13 0.05 0.43 -0.14 0.08 11 1 0.56 -0.07 -0.04 -0.51 -0.13 -0.05 0.43 0.14 0.08 12 1 -0.03 0.03 -0.22 0.12 0.00 -0.19 0.08 0.01 0.42 13 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 14 1 0.02 0.20 -0.21 -0.02 -0.08 0.06 -0.03 -0.11 0.15 15 1 0.01 0.13 -0.10 0.01 0.11 -0.10 0.01 -0.14 0.19 16 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 17 1 0.02 -0.20 -0.21 0.02 -0.08 -0.06 -0.03 0.11 0.15 18 1 0.01 -0.13 -0.10 -0.01 0.11 0.10 0.01 0.14 0.19 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 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 -0.21 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.7438 1457.9392 1522.9495 Red. masses -- 1.4910 1.2770 1.0746 Frc consts -- 1.7483 1.5992 1.4685 IR Inten -- 0.5451 9.2130 1.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 6 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 7 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 8 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 9 1 -0.20 0.42 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 10 1 -0.36 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 11 1 0.36 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 12 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 14 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 15 1 0.01 0.16 -0.10 0.00 0.01 0.00 -0.29 -0.27 -0.32 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 17 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 18 1 -0.01 0.16 0.10 0.00 0.01 0.00 0.29 -0.27 0.32 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 0.02 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.7429 1590.1497 1688.4876 Red. masses -- 1.0979 1.0942 5.7207 Frc consts -- 1.5356 1.6302 9.6094 IR Inten -- 6.3784 5.1676 1.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 14 1 -0.32 0.24 0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 15 1 0.29 0.26 0.30 0.05 0.05 0.04 0.04 0.01 0.06 16 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 17 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 18 1 0.29 -0.26 0.30 0.05 -0.05 0.04 0.04 -0.01 0.06 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 0.10 0.00 -0.02 -0.70 0.00 0.06 0.00 0.00 0.00 23 1 0.02 0.00 -0.10 -0.14 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.0268 3066.0573 3067.9963 Red. masses -- 1.0696 1.0607 1.0963 Frc consts -- 5.6117 5.8748 6.0799 IR Inten -- 102.3892 16.7566 90.2062 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 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 11 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.25 -0.02 -0.01 -0.01 15 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.40 -0.17 0.25 -0.02 0.01 -0.01 18 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 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 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.13 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.19 0.00 0.07 0.00 0.00 0.00 -0.93 0.00 -0.25 55 56 57 A A A Frequencies -- 3072.8941 3075.8546 3086.6517 Red. masses -- 1.0872 1.0624 1.0869 Frc consts -- 6.0486 5.9221 6.1014 IR Inten -- 1.8828 33.5748 76.3954 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 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 6 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.28 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.58 11 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.58 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.28 -0.01 13 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 15 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 16 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 17 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 18 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 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 0.00 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 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.04 58 59 60 A A A Frequencies -- 3095.9257 3099.2617 3100.3313 Red. masses -- 1.0860 1.1067 1.0876 Frc consts -- 6.1328 6.2632 6.1596 IR Inten -- 80.8688 0.3342 4.9426 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 8 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 9 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 10 1 0.00 0.05 0.12 0.00 0.00 0.01 0.00 0.11 0.28 11 1 0.00 0.05 -0.12 0.00 0.00 -0.01 0.00 -0.11 0.28 12 1 0.02 0.68 -0.01 0.00 0.04 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 14 1 0.04 0.02 0.03 0.38 0.17 0.25 -0.09 -0.04 -0.06 15 1 -0.08 0.03 0.04 0.42 -0.18 -0.22 0.11 -0.04 -0.05 16 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 17 1 -0.04 0.02 -0.03 -0.38 0.17 -0.25 -0.09 0.04 -0.06 18 1 0.08 0.03 -0.04 -0.42 -0.18 0.22 0.11 0.04 -0.05 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 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.01 61 62 63 A A A Frequencies -- 3118.8223 3183.1263 3205.4137 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3375 6.4811 6.6691 IR Inten -- 41.5176 8.3791 31.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 2 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 0.52 -0.39 -0.27 0.52 -0.40 -0.26 9 1 0.00 0.00 0.00 -0.52 -0.39 0.27 0.52 0.40 -0.26 10 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 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 1 0.42 -0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 0.18 -0.22 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 897.435331530.775251670.31080 X 0.99994 0.00000 -0.01084 Y 0.00000 1.00000 0.00000 Z 0.01084 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) 0.09651 0.05658 0.05185 Rotational constants (GHZ): 2.01100 1.17897 1.08048 Zero-point vibrational energy 525699.7 (Joules/Mol) 125.64525 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.18 211.84 337.73 356.91 503.08 (Kelvin) 526.97 571.66 702.90 840.82 893.32 918.90 1031.52 1070.30 1141.28 1146.45 1197.76 1201.57 1252.36 1370.17 1385.08 1387.16 1420.93 1438.07 1474.96 1482.04 1514.04 1534.98 1572.40 1607.93 1638.48 1661.94 1682.50 1712.96 1738.98 1752.69 1825.36 1854.82 1875.60 1908.07 1925.43 1939.88 1975.18 1985.74 2006.84 2011.13 2029.74 2097.65 2191.18 2216.78 2287.87 2429.35 4293.34 4411.37 4414.16 4421.20 4425.46 4441.00 4454.34 4459.14 4460.68 4487.28 4579.80 4611.87 Zero-point correction= 0.200228 (Hartree/Particle) Thermal correction to Energy= 0.208308 Thermal correction to Enthalpy= 0.209252 Thermal correction to Gibbs Free Energy= 0.167425 Sum of electronic and zero-point Energies= -500.384643 Sum of electronic and thermal Energies= -500.376564 Sum of electronic and thermal Enthalpies= -500.375620 Sum of electronic and thermal Free Energies= -500.417446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.715 33.786 88.032 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.219 Vibrational 128.938 27.824 17.845 Vibration 1 0.605 1.944 3.332 Vibration 2 0.617 1.906 2.708 Vibration 3 0.655 1.788 1.842 Vibration 4 0.662 1.766 1.744 Vibration 5 0.727 1.576 1.168 Vibration 6 0.739 1.542 1.095 Vibration 7 0.764 1.476 0.973 Vibration 8 0.844 1.275 0.687 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.977067D-77 -77.010076 -177.322252 Total V=0 0.122580D+16 15.088419 34.742369 Vib (Bot) 0.244423D-90 -90.611857 -208.641512 Vib (Bot) 1 0.192517D+01 0.284468 0.655013 Vib (Bot) 2 0.137825D+01 0.139329 0.320818 Vib (Bot) 3 0.837308D+00 -0.077115 -0.177563 Vib (Bot) 4 0.787502D+00 -0.103748 -0.238890 Vib (Bot) 5 0.527770D+00 -0.277555 -0.639094 Vib (Bot) 6 0.498337D+00 -0.302477 -0.696478 Vib (Bot) 7 0.449470D+00 -0.347299 -0.799686 Vib (Bot) 8 0.339822D+00 -0.468749 -1.079334 Vib (Bot) 9 0.259601D+00 -0.585693 -1.348608 Vib (V=0) 0.306646D+02 1.486637 3.423109 Vib (V=0) 1 0.248904D+01 0.396031 0.911896 Vib (V=0) 2 0.196615D+01 0.293616 0.676075 Vib (V=0) 3 0.147524D+01 0.168862 0.388818 Vib (V=0) 4 0.143282D+01 0.156193 0.359647 Vib (V=0) 5 0.122701D+01 0.088848 0.204579 Vib (V=0) 6 0.120593D+01 0.081323 0.187253 Vib (V=0) 7 0.117233D+01 0.069049 0.158991 Vib (V=0) 8 0.110455D+01 0.043185 0.099437 Vib (V=0) 9 0.106338D+01 0.026687 0.061449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542253D+06 5.734202 13.203489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033101 0.000002479 0.000039021 2 6 -0.000034135 -0.000002309 0.000038432 3 6 0.000011698 0.000007853 -0.000063245 4 6 -0.000015673 -0.000014473 -0.000059731 5 6 -0.000015663 0.000014407 -0.000059567 6 6 0.000011478 -0.000007361 -0.000063643 7 1 0.000001039 -0.000000282 -0.000004616 8 1 -0.000004644 0.000000008 0.000007038 9 1 -0.000005211 -0.000000249 0.000006732 10 1 0.000004254 0.000001642 -0.000004894 11 1 0.000004285 -0.000001605 -0.000004782 12 1 0.000001017 -0.000000019 -0.000004594 13 6 0.000226380 0.000002253 -0.000086767 14 1 0.000026148 -0.000001926 0.000006686 15 1 0.000010812 -0.000010563 -0.000008444 16 6 0.000226647 -0.000002330 -0.000086959 17 1 0.000026136 0.000001908 0.000006802 18 1 0.000010581 0.000010580 -0.000008477 19 8 -0.000093304 0.000010387 0.000043268 20 8 -0.000093376 -0.000010325 0.000043168 21 6 -0.000219918 -0.000000124 0.000212017 22 1 -0.000030336 0.000000047 0.000008986 23 1 -0.000015115 0.000000002 0.000043570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226647 RMS 0.000061338 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 --- 0.00206 0.00219 0.00466 0.00873 0.00992 Eigenvalues --- 0.01850 0.02456 0.03909 0.03941 0.04329 Eigenvalues --- 0.04584 0.04761 0.04826 0.04898 0.05105 Eigenvalues --- 0.05113 0.05515 0.05569 0.05933 0.06808 Eigenvalues --- 0.07082 0.07774 0.08036 0.08677 0.10305 Eigenvalues --- 0.10672 0.12379 0.12900 0.13724 0.15183 Eigenvalues --- 0.15568 0.16064 0.17437 0.17483 0.19087 Eigenvalues --- 0.20610 0.24208 0.26848 0.28445 0.34090 Eigenvalues --- 0.38090 0.38323 0.44024 0.48847 0.50769 Eigenvalues --- 0.52877 0.56925 0.59700 0.60258 0.62731 Eigenvalues --- 0.70194 0.74709 0.76988 0.77440 0.81353 Eigenvalues --- 0.84186 0.86341 0.89048 0.90351 0.91693 Eigenvalues --- 0.92507 0.94591 1.42651 Angle between quadratic step and forces= 63.68 degrees. Linear search not attempted -- first point. TrRot= 0.000174 0.000000 -0.001237 0.000629 0.000280 -0.000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.80647 -0.00003 0.00000 -0.00204 -0.00225 -3.80872 Y1 -1.26578 0.00000 0.00000 0.00000 0.00000 -1.26579 Z1 -1.37698 0.00004 0.00000 0.00390 0.00373 -1.37324 X2 -3.80649 -0.00003 0.00000 -0.00204 -0.00225 -3.80874 Y2 1.26560 0.00000 0.00000 0.00001 0.00001 1.26560 Z2 -1.37709 0.00004 0.00000 0.00391 0.00374 -1.37335 X3 -1.55135 0.00001 0.00000 0.00172 0.00188 -1.54947 Y3 2.44835 0.00001 0.00000 0.00007 0.00007 2.44843 Z3 -0.07024 -0.00006 0.00000 -0.00319 -0.00400 -0.07423 X4 0.82345 -0.00002 0.00000 -0.00032 -0.00056 0.82289 Y4 1.46890 -0.00001 0.00000 0.00018 0.00018 1.46908 Z4 -1.48305 -0.00006 0.00000 -0.00615 -0.00761 -1.49067 X5 0.82347 -0.00002 0.00000 -0.00031 -0.00056 0.82291 Y5 -1.46901 0.00001 0.00000 -0.00018 -0.00018 -1.46919 Z5 -1.48293 -0.00006 0.00000 -0.00614 -0.00761 -1.49054 X6 -1.55130 0.00001 0.00000 0.00172 0.00187 -1.54943 Y6 -2.44838 -0.00001 0.00000 -0.00008 -0.00008 -2.44846 Z6 -0.07002 -0.00006 0.00000 -0.00320 -0.00400 -0.07402 X7 -1.59537 0.00000 0.00000 0.00169 0.00183 -1.59353 Y7 4.51488 0.00000 0.00000 0.00007 0.00007 4.51495 Z7 -0.11455 0.00000 0.00000 -0.00310 -0.00389 -0.11844 X8 -5.29434 0.00000 0.00000 -0.00485 -0.00530 -5.29964 Y8 2.41077 0.00000 0.00000 -0.00002 -0.00002 2.41075 Z8 -2.20986 0.00001 0.00000 0.00891 0.00915 -2.20070 X9 -5.29430 -0.00001 0.00000 -0.00486 -0.00530 -5.29960 Y9 -2.41105 0.00000 0.00000 0.00002 0.00002 -2.41103 Z9 -2.20964 0.00001 0.00000 0.00890 0.00915 -2.20049 X10 0.84674 0.00000 0.00000 0.00080 0.00002 0.84676 Y10 2.23895 0.00000 0.00000 0.00143 0.00143 2.24037 Z10 -3.40229 0.00000 0.00000 -0.00547 -0.00694 -3.40923 X11 0.84677 0.00000 0.00000 0.00081 0.00003 0.84680 Y11 -2.23922 0.00000 0.00000 -0.00143 -0.00143 -2.24066 Z11 -3.40210 0.00000 0.00000 -0.00546 -0.00693 -3.40904 X12 -1.59528 0.00000 0.00000 0.00168 0.00183 -1.59346 Y12 -4.51492 0.00000 0.00000 -0.00007 -0.00007 -4.51499 Z12 -0.11415 0.00000 0.00000 -0.00310 -0.00389 -0.11804 X13 -1.48617 0.00023 0.00000 0.01073 0.01166 -1.47451 Y13 -1.46856 0.00000 0.00000 -0.00009 -0.00009 -1.46866 Z13 2.69774 -0.00009 0.00000 -0.00333 -0.00415 2.69359 X14 -3.12994 0.00003 0.00000 0.01369 0.01490 -3.11503 Y14 -2.20849 0.00000 0.00000 0.00060 0.00060 -2.20789 Z14 3.71204 0.00001 0.00000 0.00192 0.00156 3.71360 X15 0.19435 0.00001 0.00000 0.01287 0.01406 0.20841 Y15 -2.22275 -0.00001 0.00000 -0.00126 -0.00126 -2.22401 Z15 3.64011 -0.00001 0.00000 -0.00836 -0.00966 3.63045 X16 -1.48620 0.00023 0.00000 0.01074 0.01167 -1.47453 Y16 1.46878 0.00000 0.00000 0.00008 0.00009 1.46887 Z16 2.69761 -0.00009 0.00000 -0.00333 -0.00415 2.69346 X17 -3.12998 0.00003 0.00000 0.01369 0.01491 -3.11507 Y17 2.20876 0.00000 0.00000 -0.00061 -0.00061 2.20816 Z17 3.71185 0.00001 0.00000 0.00193 0.00156 3.71341 X18 0.19432 0.00001 0.00000 0.01287 0.01406 0.20838 Y18 2.22307 0.00001 0.00000 0.00125 0.00125 2.22433 Z18 3.63991 -0.00001 0.00000 -0.00836 -0.00965 3.63026 X19 3.15645 -0.00009 0.00000 0.00010 0.00018 3.15663 Y19 -2.16477 0.00001 0.00000 0.00115 0.00115 -2.16362 Z19 -0.31945 0.00004 0.00000 -0.00545 -0.00757 -0.32702 X20 3.15641 -0.00009 0.00000 0.00010 0.00018 3.15660 Y20 2.16479 -0.00001 0.00000 -0.00115 -0.00115 2.16364 Z20 -0.31962 0.00004 0.00000 -0.00547 -0.00759 -0.32721 X21 4.27068 -0.00022 0.00000 -0.01650 -0.01611 4.25458 Y21 0.00006 0.00000 0.00000 0.00001 0.00000 0.00007 Z21 0.77509 0.00021 0.00000 0.01344 0.01101 0.78611 X22 3.98622 -0.00003 0.00000 -0.04736 -0.04639 3.93983 Y22 0.00014 0.00000 0.00000 0.00001 0.00001 0.00016 Z22 2.83912 0.00001 0.00000 0.00913 0.00679 2.84591 X23 6.30156 -0.00002 0.00000 -0.01067 -0.01038 6.29119 Y23 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Z23 0.35944 0.00004 0.00000 0.04395 0.04095 0.40039 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.046392 0.001800 NO RMS Displacement 0.009614 0.001200 NO Predicted change in Energy=-9.045749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d)|C9H12O2|SL8514|02- Mar-2017|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||ex2 exo b3lyp 6-31g freq||0,1|C,-2.014297,-0.669824,-0.728664|C ,-2.014308,0.669726,-0.728723|C,-0.820937,1.295613,-0.037167|C,0.43575 ,0.777306,-0.784798|C,0.435762,-0.777365,-0.784733|C,-0.820914,-1.2956 29,-0.037053|H,-0.844231,2.389174,-0.060616|H,-2.801646,1.275723,-1.16 9406|H,-2.801623,-1.275874,-1.169293|H,0.448076,1.184801,-1.800414|H,0 .448089,-1.184945,-1.800315|H,-0.844188,-2.389192,-0.060406|C,-0.78644 8,-0.777131,1.427582|H,-1.656292,-1.168682,1.964329|H,0.102848,-1.1762 26,1.926261|C,-0.786462,0.777245,1.427514|H,-1.656313,1.168828,1.96422 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:12:27 2017.