Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10460. 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-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L-fre. 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81412 -0.70573 1.46705 C 1.10309 -1.36639 0.28725 C 1.10308 1.3664 0.2872 C 0.81411 0.70577 1.46703 H 0.3712 -1.2454 2.30031 H 0.3712 1.24547 2.30027 C -0.75578 -0.6916 -0.88975 H -0.44982 -1.34636 -1.69414 C -0.75577 0.69159 -0.88975 H -0.44983 1.34633 -1.69416 H 0.96436 2.44537 0.23868 H 0.96438 -2.44537 0.23876 C 2.08235 0.77884 -0.70792 H 1.88146 1.1719 -1.71372 H 3.08758 1.13992 -0.45047 C 2.08236 -0.77886 -0.7079 H 1.88146 -1.17195 -1.71368 H 3.08759 -1.13993 -0.45044 O -1.79757 -1.14402 -0.08351 O -1.79754 1.14402 -0.08349 C -2.5874 0. 0.20798 H -3.49527 0.00001 -0.42106 H -2.85443 0.00001 1.26849 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 0.814117 -0.705731 1.467048 2 6 0 1.103094 -1.366393 0.287251 3 6 0 1.103082 1.366395 0.287203 4 6 0 0.814114 0.705772 1.467025 5 1 0 0.371202 -1.245404 2.300310 6 1 0 0.371196 1.245467 2.300270 7 6 0 -0.755778 -0.691601 -0.889748 8 1 0 -0.449823 -1.346359 -1.694139 9 6 0 -0.755772 0.691585 -0.889752 10 1 0 -0.449831 1.346327 -1.694163 11 1 0 0.964356 2.445367 0.238677 12 1 0 0.964379 -2.445368 0.238761 13 6 0 2.082351 0.778837 -0.707920 14 1 0 1.881458 1.171897 -1.713716 15 1 0 3.087578 1.139920 -0.450468 16 6 0 2.082356 -0.778859 -0.707895 17 1 0 1.881459 -1.171953 -1.713678 18 1 0 3.087588 -1.139928 -0.450439 19 8 0 -1.797571 -1.144023 -0.083505 20 8 0 -1.797537 1.144023 -0.083489 21 6 0 -2.587396 -0.000001 0.207975 22 1 0 -3.495273 0.000013 -0.421062 23 1 0 -2.854431 0.000005 1.268485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.401924 2.732788 0.000000 4 C 1.411503 2.401925 1.382717 0.000000 5 H 1.087082 2.145393 3.377831 2.167400 0.000000 6 H 2.167397 3.377830 2.145395 1.087081 2.490871 7 C 2.831829 2.301320 3.012627 3.157783 3.428302 8 H 3.464253 2.517510 3.700846 3.975140 4.079203 9 C 3.157776 3.012639 2.301289 2.831809 3.898524 10 H 3.975143 3.700868 2.517489 3.464243 4.831871 11 H 3.385393 3.814593 1.088935 2.134854 4.268952 12 H 2.134855 1.088935 3.814593 3.385394 2.457999 13 C 2.922815 2.559555 1.514748 2.518759 4.009368 14 H 3.844732 3.324550 2.155777 3.387272 4.923070 15 H 3.500274 3.280855 2.129243 3.005645 4.542604 16 C 2.518761 1.514749 2.559553 2.922814 3.492135 17 H 3.387270 2.155777 3.324546 3.844730 4.289332 18 H 3.005654 2.129246 3.280859 3.500280 3.867363 19 O 3.068750 2.932706 3.854012 3.556232 3.224349 20 O 3.556191 3.853998 2.932653 3.068693 4.011893 21 C 3.695079 3.936118 3.936108 3.695077 3.831735 22 H 4.757507 4.849098 4.849073 4.757498 4.889433 23 H 3.741087 4.300217 4.300215 3.741089 3.608381 6 7 8 9 10 6 H 0.000000 7 C 3.898528 0.000000 8 H 4.831867 1.081370 0.000000 9 C 3.428277 1.383186 2.212207 0.000000 10 H 4.079185 2.212202 2.692686 1.081371 0.000000 11 H 2.458000 3.751369 4.484737 2.703321 2.635087 12 H 4.268952 2.703363 2.635126 3.751391 4.484767 13 C 3.492134 3.201597 3.449781 2.845280 2.776088 14 H 4.289334 3.332651 3.431744 2.804389 2.337887 15 H 3.867355 4.280049 4.499056 3.894267 3.755349 16 C 4.009367 2.845292 2.776088 3.201601 3.449799 17 H 4.923067 2.804393 2.337878 3.332659 3.431767 18 H 4.542609 3.894284 3.755354 4.280053 4.499072 19 O 4.011932 1.392855 2.109859 2.259388 3.257678 20 O 3.224283 2.259387 3.257688 1.392851 2.109860 21 C 3.831730 2.244578 3.162268 2.244581 3.162264 22 H 4.889416 2.864058 3.564857 2.864054 3.564837 23 H 3.608383 3.088792 4.046230 3.088793 4.046229 11 12 13 14 15 11 H 0.000000 12 H 4.890735 0.000000 13 C 2.218847 3.541407 0.000000 14 H 2.504923 4.211628 1.098399 0.000000 15 H 2.585959 4.223423 1.098701 1.746867 0.000000 16 C 3.541406 2.218847 1.557696 2.203970 2.181388 17 H 4.211623 2.504923 2.203971 2.343850 2.897444 18 H 4.223427 2.585960 2.181389 2.897439 2.279848 19 O 4.540458 3.070134 4.375052 4.642879 5.405158 20 O 3.070072 4.540457 3.946746 4.024105 4.898881 21 C 4.312274 4.312293 4.822032 5.003688 5.825659 22 H 5.128675 5.128718 5.639037 5.652743 6.680882 23 H 4.650100 4.650106 5.374437 5.717998 6.289807 16 17 18 19 20 16 C 0.000000 17 H 1.098400 0.000000 18 H 1.098702 1.746867 0.000000 19 O 3.946776 4.024116 4.898922 0.000000 20 O 4.375035 4.642873 5.405139 2.288046 0.000000 21 C 4.822035 5.003687 5.825666 1.420412 1.420429 22 H 5.639048 5.652752 6.680897 2.074839 2.074855 23 H 5.374437 5.717992 6.289812 2.062433 2.062434 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093613 1.807000 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 -0.814117 0.705731 1.467048 2 6 0 -1.103094 1.366393 0.287251 3 6 0 -1.103082 -1.366395 0.287203 4 6 0 -0.814114 -0.705772 1.467025 5 1 0 -0.371202 1.245404 2.300310 6 1 0 -0.371196 -1.245467 2.300270 7 6 0 0.755778 0.691601 -0.889748 8 1 0 0.449823 1.346359 -1.694139 9 6 0 0.755772 -0.691585 -0.889752 10 1 0 0.449831 -1.346327 -1.694163 11 1 0 -0.964356 -2.445367 0.238677 12 1 0 -0.964379 2.445368 0.238761 13 6 0 -2.082351 -0.778837 -0.707920 14 1 0 -1.881458 -1.171897 -1.713716 15 1 0 -3.087578 -1.139920 -0.450468 16 6 0 -2.082356 0.778859 -0.707895 17 1 0 -1.881459 1.171953 -1.713678 18 1 0 -3.087588 1.139928 -0.450439 19 8 0 1.797571 1.144023 -0.083505 20 8 0 1.797537 -1.144023 -0.083489 21 6 0 2.587396 0.000001 0.207975 22 1 0 3.495273 -0.000013 -0.421062 23 1 0 2.854431 -0.000005 1.268485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530956 0.9989426 0.9274121 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 649.1307913624 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= 1.09D-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) = -500.490586385 A.U. after 15 cycles NFock= 15 Conv=0.40D-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= 1.28D+02 6.58D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-04 4.59D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.42D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.24D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.58 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 -- -19.16816 -19.16816 -10.28601 -10.23736 -10.23675 Alpha occ. eigenvalues -- -10.18582 -10.18565 -10.18500 -10.18499 -10.16919 Alpha occ. eigenvalues -- -10.16870 -1.10216 -1.00643 -0.83057 -0.76115 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64147 -0.60791 -0.60675 Alpha occ. eigenvalues -- -0.58529 -0.52886 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45313 -0.45145 -0.43983 -0.40849 -0.39750 Alpha occ. eigenvalues -- -0.38851 -0.37957 -0.36267 -0.35120 -0.34586 Alpha occ. eigenvalues -- -0.32857 -0.32254 -0.31725 -0.27469 -0.19650 Alpha occ. eigenvalues -- -0.19046 Alpha virt. eigenvalues -- -0.00465 0.01550 0.08097 0.10932 0.11265 Alpha virt. eigenvalues -- 0.11962 0.13057 0.13380 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16963 0.17168 0.17515 0.18012 0.19724 Alpha virt. eigenvalues -- 0.20298 0.21254 0.24287 0.24316 0.24792 Alpha virt. eigenvalues -- 0.30571 0.31747 0.32875 0.37593 0.43551 Alpha virt. eigenvalues -- 0.47073 0.48278 0.48734 0.50573 0.53037 Alpha virt. eigenvalues -- 0.53408 0.54685 0.57023 0.57360 0.58249 Alpha virt. eigenvalues -- 0.58293 0.60596 0.62650 0.64670 0.65171 Alpha virt. eigenvalues -- 0.68027 0.69184 0.72540 0.73818 0.74715 Alpha virt. eigenvalues -- 0.76304 0.80487 0.81303 0.82470 0.83563 Alpha virt. eigenvalues -- 0.84782 0.84916 0.85903 0.86663 0.88221 Alpha virt. eigenvalues -- 0.88805 0.89111 0.89725 0.90405 0.91950 Alpha virt. eigenvalues -- 0.95053 0.96224 0.97339 0.98571 1.01136 Alpha virt. eigenvalues -- 1.05337 1.07596 1.12051 1.12965 1.14040 Alpha virt. eigenvalues -- 1.14802 1.19963 1.20287 1.25155 1.28986 Alpha virt. eigenvalues -- 1.31435 1.32922 1.40000 1.41505 1.44138 Alpha virt. eigenvalues -- 1.46301 1.48676 1.53308 1.56358 1.58427 Alpha virt. eigenvalues -- 1.62895 1.64392 1.67999 1.73234 1.74718 Alpha virt. eigenvalues -- 1.75975 1.79199 1.85804 1.87101 1.89386 Alpha virt. eigenvalues -- 1.89858 1.94415 1.96131 1.96319 1.98905 Alpha virt. eigenvalues -- 2.01306 2.01542 2.02319 2.05923 2.07776 Alpha virt. eigenvalues -- 2.09870 2.11357 2.18142 2.18394 2.23773 Alpha virt. eigenvalues -- 2.26175 2.27800 2.27928 2.31621 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41461 2.44858 2.45987 2.46412 Alpha virt. eigenvalues -- 2.48230 2.51068 2.55069 2.59081 2.63377 Alpha virt. eigenvalues -- 2.64872 2.67402 2.69187 2.70142 2.75476 Alpha virt. eigenvalues -- 2.76787 2.80338 2.88882 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13282 3.13766 4.01217 4.12437 4.12768 Alpha virt. eigenvalues -- 4.22312 4.28829 4.36073 4.37975 4.44860 Alpha virt. eigenvalues -- 4.50901 4.60318 4.87069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863661 0.567719 -0.040435 0.513709 0.366952 -0.050073 2 C 0.567719 4.996801 -0.023103 -0.040435 -0.049083 0.005864 3 C -0.040435 -0.023103 4.996806 0.567717 0.005864 -0.049082 4 C 0.513709 -0.040435 0.567717 4.863664 -0.050073 0.366952 5 H 0.366952 -0.049083 0.005864 -0.050073 0.612053 -0.007052 6 H -0.050073 0.005864 -0.049082 0.366952 -0.007052 0.612052 7 C -0.014263 0.108504 -0.005090 -0.027121 0.000048 0.000247 8 H -0.000245 -0.025391 0.001567 0.001156 -0.000105 0.000012 9 C -0.027120 -0.005090 0.108507 -0.014265 0.000247 0.000048 10 H 0.001156 0.001567 -0.025393 -0.000245 0.000012 -0.000105 11 H 0.007058 0.000197 0.361719 -0.038384 -0.000146 -0.007914 12 H -0.038384 0.361719 0.000197 0.007058 -0.007914 -0.000146 13 C -0.030111 -0.035081 0.371211 -0.024785 -0.000116 0.005621 14 H 0.000899 0.001630 -0.037732 0.003485 0.000016 -0.000185 15 H 0.001826 0.002205 -0.034277 -0.005795 -0.000002 -0.000064 16 C -0.024786 0.371211 -0.035080 -0.030112 0.005621 -0.000116 17 H 0.003485 -0.037732 0.001630 0.000899 -0.000185 0.000016 18 H -0.005795 -0.034277 0.002205 0.001826 -0.000064 -0.000002 19 O 0.001633 -0.020403 -0.000064 0.002489 0.000452 -0.000013 20 O 0.002489 -0.000064 -0.020405 0.001634 -0.000013 0.000452 21 C 0.002091 0.001058 0.001059 0.002091 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000029 0.000224 0.000224 -0.000029 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014263 -0.000245 -0.027120 0.001156 0.007058 -0.038384 2 C 0.108504 -0.025391 -0.005090 0.001567 0.000197 0.361719 3 C -0.005090 0.001567 0.108507 -0.025393 0.361719 0.000197 4 C -0.027121 0.001156 -0.014265 -0.000245 -0.038384 0.007058 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007914 6 H 0.000247 0.000012 0.000048 -0.000105 -0.007914 -0.000146 7 C 4.925586 0.363440 0.511618 -0.045546 0.000944 -0.008909 8 H 0.363440 0.566852 -0.045545 -0.000242 -0.000045 0.000007 9 C 0.511618 -0.045545 4.925593 0.363440 -0.008910 0.000944 10 H -0.045546 -0.000242 0.363440 0.566854 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008910 0.000007 0.610169 -0.000003 12 H -0.008909 0.000007 0.000944 -0.000045 -0.000003 0.610170 13 C -0.008681 0.000176 -0.016332 -0.002076 -0.053204 0.005214 14 H 0.000460 -0.000512 -0.005304 0.007937 -0.001210 -0.000165 15 H 0.000389 0.000014 0.002106 -0.000275 -0.000541 -0.000109 16 C -0.016330 -0.002076 -0.008681 0.000176 0.005214 -0.053205 17 H -0.005304 0.007937 0.000460 -0.000512 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000389 0.000014 -0.000109 -0.000541 19 O 0.232677 -0.034858 -0.040885 0.002097 -0.000014 0.000692 20 O -0.040885 0.002097 0.232672 -0.034857 0.000692 -0.000014 21 C -0.062492 0.005514 -0.062491 0.005514 -0.000073 -0.000073 22 H 0.005057 0.000717 0.005056 0.000717 0.000000 0.000000 23 H 0.005081 -0.000316 0.005081 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030111 0.000899 0.001826 -0.024786 0.003485 -0.005795 2 C -0.035081 0.001630 0.002205 0.371211 -0.037732 -0.034277 3 C 0.371211 -0.037732 -0.034277 -0.035080 0.001630 0.002205 4 C -0.024785 0.003485 -0.005795 -0.030112 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005621 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008681 0.000460 0.000389 -0.016330 -0.005304 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002076 0.007937 -0.000275 9 C -0.016332 -0.005304 0.002106 -0.008681 0.000460 0.000389 10 H -0.002076 0.007937 -0.000275 0.000176 -0.000512 0.000014 11 H -0.053204 -0.001210 -0.000541 0.005214 -0.000165 -0.000109 12 H 0.005214 -0.000165 -0.000109 -0.053205 -0.001210 -0.000541 13 C 5.075153 0.356904 0.368634 0.329134 -0.028735 -0.035146 14 H 0.356904 0.625266 -0.043442 -0.028735 -0.011483 0.004708 15 H 0.368634 -0.043442 0.601422 -0.035147 0.004708 -0.010671 16 C 0.329134 -0.028735 -0.035147 5.075153 0.356903 0.368634 17 H -0.028735 -0.011483 0.004708 0.356903 0.625266 -0.043442 18 H -0.035146 0.004708 -0.010671 0.368634 -0.043442 0.601422 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000143 -0.000024 20 O 0.000366 0.000143 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001633 0.002489 0.002091 0.000173 -0.000029 2 C -0.020403 -0.000064 0.001058 -0.000104 0.000224 3 C -0.000064 -0.020405 0.001059 -0.000104 0.000224 4 C 0.002489 0.001634 0.002091 0.000173 -0.000029 5 H 0.000452 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000452 0.000109 0.000002 0.000088 7 C 0.232677 -0.040885 -0.062492 0.005057 0.005081 8 H -0.034858 0.002097 0.005514 0.000717 -0.000316 9 C -0.040885 0.232672 -0.062491 0.005056 0.005081 10 H 0.002097 -0.034857 0.005514 0.000717 -0.000316 11 H -0.000014 0.000692 -0.000073 0.000000 0.000003 12 H 0.000692 -0.000014 -0.000073 0.000000 0.000003 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000143 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198803 -0.045998 0.265700 -0.050461 -0.034126 20 O -0.045998 8.198816 0.265695 -0.050458 -0.034126 21 C 0.265700 0.265695 4.653199 0.344963 0.370049 22 H -0.050461 -0.050458 0.344963 0.685933 -0.067700 23 H -0.034126 -0.034126 0.370049 -0.067700 0.603284 Mulliken charges: 1 1 C -0.101610 2 C -0.147938 3 C -0.147939 4 C -0.101608 5 H 0.123291 6 H 0.123291 7 C 0.078465 8 H 0.160123 9 C 0.078461 10 H 0.160123 11 H 0.124715 12 H 0.124714 13 C -0.278319 14 H 0.127335 15 H 0.149044 16 C -0.278321 17 H 0.127335 18 H 0.149044 19 O -0.478374 20 O -0.478378 21 C 0.207994 22 H 0.126027 23 H 0.152524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021681 2 C -0.023223 3 C -0.023224 4 C 0.021683 7 C 0.238588 9 C 0.238583 13 C -0.001940 16 C -0.001942 19 O -0.478374 20 O -0.478378 21 C 0.486545 APT charges: 1 1 C -0.068074 2 C 0.096383 3 C 0.096387 4 C -0.068081 5 H 0.007974 6 H 0.007975 7 C 0.311504 8 H 0.010461 9 C 0.311485 10 H 0.010459 11 H -0.023345 12 H -0.023345 13 C 0.094291 14 H -0.045930 15 H -0.051881 16 C 0.094290 17 H -0.045930 18 H -0.051880 19 O -0.647284 20 O -0.647265 21 C 0.813107 22 H -0.128409 23 H -0.052889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060100 2 C 0.073037 3 C 0.073042 4 C -0.060107 7 C 0.321965 9 C 0.321944 13 C -0.003521 16 C -0.003521 19 O -0.647284 20 O -0.647265 21 C 0.631808 Electronic spatial extent (au): = 1485.2585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1295 Y= 0.0000 Z= -1.0830 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5649 YY= -66.3019 ZZ= -62.1450 XY= -0.0001 XZ= 2.8288 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4391 YY= -2.2980 ZZ= 1.8589 XY= -0.0001 XZ= 2.8288 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7571 YYY= 0.0002 ZZZ= -0.8943 XYY= -4.0816 XXY= -0.0001 XXZ= 0.4449 XZZ= 11.0170 YZZ= 0.0000 YYZ= -2.8072 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9095 YYYY= -453.5184 ZZZZ= -374.9500 XXXY= -0.0005 XXXZ= 18.8712 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 10.3780 ZZZY= 0.0000 XXYY= -281.2233 XXZZ= -255.2678 YYZZ= -134.5192 XXYZ= 0.0002 YYXZ= 1.1916 ZZXY= -0.0001 N-N= 6.491307913624D+02 E-N=-2.463368612500D+03 KE= 4.958696328777D+02 Exact polarizability: 113.337 0.000 96.189 -1.758 0.000 95.221 Approx polarizability: 162.433 0.001 176.006 -16.861 0.000 166.113 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 --- -520.4342 -7.3221 -4.7213 -4.5435 -0.0005 0.0007 Low frequencies --- 0.0007 65.8324 110.1316 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1941299 6.7631119 5.5304784 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 -- -520.4342 65.8161 110.1313 Red. masses -- 7.0561 3.4289 2.2827 Frc consts -- 1.1260 0.0088 0.0163 IR Inten -- 0.5091 0.3408 1.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 4 5 6 A A A Frequencies -- 132.0615 162.9849 167.2209 Red. masses -- 4.4227 2.6012 4.6859 Frc consts -- 0.0454 0.0407 0.0772 IR Inten -- 0.0280 0.0358 1.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.13 0.03 0.03 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.13 -0.03 0.03 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.14 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.14 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.07 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.07 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 23 1 0.00 -0.01 0.00 0.00 -0.09 0.00 0.20 0.00 -0.07 7 8 9 A A A Frequencies -- 232.5719 264.7010 391.0761 Red. masses -- 4.1470 4.1072 3.2713 Frc consts -- 0.1322 0.1696 0.2948 IR Inten -- 0.0760 0.7821 3.5692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.03 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.03 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.24 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.24 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.04 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.30 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.04 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.30 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.04 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.04 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 10 11 12 A A A Frequencies -- 527.5133 549.2793 582.5476 Red. masses -- 3.2826 5.4817 3.8411 Frc consts -- 0.5382 0.9744 0.7680 IR Inten -- 3.0230 0.0088 1.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.07 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.07 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3451 700.9985 744.7285 Red. masses -- 5.4934 1.1690 6.5899 Frc consts -- 1.1549 0.3385 2.1534 IR Inten -- 2.4175 19.8299 1.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1884 817.5501 818.3606 Red. masses -- 1.1466 1.5933 1.5602 Frc consts -- 0.4123 0.6275 0.6156 IR Inten -- 15.4949 1.4757 26.1342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.12 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.12 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.03 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.34 0.01 -0.03 0.02 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.34 -0.01 -0.03 -0.02 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.04 -0.01 0.03 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.04 -0.01 -0.03 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.03 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.05 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.06 0.02 -0.10 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.03 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.05 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.06 0.02 0.10 19 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 0.00 20 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5539 849.3775 866.9258 Red. masses -- 2.0099 1.6080 3.8550 Frc consts -- 0.8307 0.6835 1.7070 IR Inten -- 0.6176 1.8178 12.0115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.08 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.08 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.18 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.22 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.22 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.6814 961.4715 961.7078 Red. masses -- 2.1437 1.2946 1.7628 Frc consts -- 1.0823 0.7051 0.9606 IR Inten -- 0.6632 0.1786 0.8572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 -0.01 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.4095 1008.0944 1017.0371 Red. masses -- 3.5357 1.7768 5.8153 Frc consts -- 1.9698 1.0639 3.5440 IR Inten -- 61.7979 6.3793 2.4044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.03 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.03 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.02 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.02 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.05 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.05 13 6 -0.03 -0.01 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.01 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.34 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.41 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.8571 1051.8995 1072.5594 Red. masses -- 2.8575 2.0147 1.8882 Frc consts -- 1.7683 1.3134 1.2798 IR Inten -- 4.5803 5.4040 82.4221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.14 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 23 1 0.04 0.00 0.02 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2917 1111.2534 1164.0706 Red. masses -- 3.0264 1.7469 1.5052 Frc consts -- 2.0809 1.2710 1.2017 IR Inten -- 1.4288 4.8346 9.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.08 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.08 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.7316 1191.4093 1199.0318 Red. masses -- 1.1762 1.1626 1.9863 Frc consts -- 0.9776 0.9723 1.6825 IR Inten -- 64.2119 0.0075 237.0753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.02 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.36 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.02 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.36 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.11 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.6037 1233.8496 1290.6007 Red. masses -- 1.0767 1.1031 1.0922 Frc consts -- 0.9328 0.9894 1.0719 IR Inten -- 0.3167 4.7426 3.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.07 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 -0.01 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 -0.01 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0493 1324.0189 1370.3059 Red. masses -- 1.2560 1.9300 1.3239 Frc consts -- 1.2603 1.9934 1.4647 IR Inten -- 0.5281 9.8532 0.9057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.36 0.17 15 1 -0.02 0.07 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.36 -0.17 18 1 0.02 0.07 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 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 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.0642 1459.7908 1461.6372 Red. masses -- 1.5815 1.3463 2.8461 Frc consts -- 1.8396 1.6904 3.5825 IR Inten -- 2.7802 5.4459 58.7002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5588 1518.2025 1539.0773 Red. masses -- 1.8468 1.0984 1.2143 Frc consts -- 2.3948 1.4917 1.6947 IR Inten -- 9.7267 0.8061 9.9281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.03 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.00 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.00 0.01 0.02 4 6 -0.02 0.12 -0.03 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1569.1226 1573.5947 1613.2679 Red. masses -- 2.6903 1.2371 3.8035 Frc consts -- 3.9026 1.8048 5.8324 IR Inten -- 18.8715 1.1628 1.7799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.39 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.9028 3016.4336 3032.1484 Red. masses -- 1.0723 1.0610 1.0603 Frc consts -- 5.5613 5.6878 5.7438 IR Inten -- 203.8503 36.8381 76.4718 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 -0.01 0.01 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 0.01 0.01 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 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.14 0.38 -0.10 0.16 0.43 15 1 0.01 0.00 0.00 0.52 0.18 -0.15 0.48 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.14 -0.38 -0.10 -0.16 0.43 18 1 0.01 0.00 0.00 -0.52 0.18 0.15 0.48 -0.16 -0.14 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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.0011 3057.9666 3110.9334 Red. masses -- 1.1036 1.1036 1.0958 Frc consts -- 5.9817 6.0801 6.2484 IR Inten -- 3.1119 54.7880 41.0382 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 0.01 -0.01 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 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.20 0.53 -0.10 0.19 0.48 0.00 0.00 0.00 15 1 -0.37 -0.13 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.20 -0.53 -0.10 -0.19 0.48 0.00 0.00 0.00 18 1 0.37 -0.13 -0.09 -0.43 0.15 0.11 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 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.2766 3163.2479 3182.7685 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3888 6.4132 6.5117 IR Inten -- 18.0518 2.3925 29.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 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 -- 3198.6033 3240.5817 3259.9770 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6112 6.7395 6.9045 IR Inten -- 25.2867 0.3523 8.1955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 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 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 -- 924.041381806.651521945.99713 X 0.99964 0.00000 0.02687 Y 0.00000 1.00000 0.00000 Z -0.02687 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09373 0.04794 0.04451 Rotational constants (GHZ): 1.95310 0.99894 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38783 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.69 158.45 190.01 234.50 240.59 (Kelvin) 334.62 380.85 562.67 758.97 790.29 838.16 859.45 1008.58 1071.50 1123.95 1176.27 1177.44 1205.05 1222.06 1247.31 1331.85 1383.34 1383.68 1399.08 1450.42 1463.29 1474.54 1513.45 1543.17 1554.30 1598.84 1674.84 1708.88 1714.17 1725.14 1744.66 1775.23 1856.88 1877.67 1904.97 1971.56 2021.57 2100.31 2102.97 2134.51 2184.35 2214.39 2257.61 2264.05 2321.13 4268.71 4339.97 4362.58 4363.81 4399.73 4475.93 4546.93 4551.20 4579.29 4602.07 4662.47 4690.37 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202933 Thermal correction to Enthalpy= 0.203877 Thermal correction to Gibbs Free Energy= 0.158431 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287653 Sum of electronic and thermal Enthalpies= -500.286709 Sum of electronic and thermal Free Energies= -500.332155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.649 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.565 30.709 25.117 Vibration 1 0.597 1.971 4.275 Vibration 2 0.606 1.941 3.267 Vibration 3 0.612 1.921 2.916 Vibration 4 0.623 1.888 2.515 Vibration 5 0.624 1.883 2.466 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133903D-72 -72.873210 -167.796768 Total V=0 0.127227D+17 16.104581 37.082168 Vib (Bot) 0.281520D-86 -86.550490 -199.289869 Vib (Bot) 1 0.313535D+01 0.496286 1.142741 Vib (Bot) 2 0.185965D+01 0.269432 0.620390 Vib (Bot) 3 0.154291D+01 0.188341 0.433672 Vib (Bot) 4 0.123925D+01 0.093158 0.214503 Vib (Bot) 5 0.120623D+01 0.081431 0.187502 Vib (Bot) 6 0.845914D+00 -0.072674 -0.167338 Vib (Bot) 7 0.732069D+00 -0.135448 -0.311881 Vib (Bot) 8 0.458716D+00 -0.338456 -0.779324 Vib (Bot) 9 0.303877D+00 -0.517302 -1.191132 Vib (Bot) 10 0.285904D+00 -0.543780 -1.252099 Vib (Bot) 11 0.260911D+00 -0.583507 -1.343575 Vib (Bot) 12 0.250655D+00 -0.600924 -1.383679 Vib (V=0) 0.267486D+03 2.427301 5.589067 Vib (V=0) 1 0.367497D+01 0.565254 1.301545 Vib (V=0) 2 0.242570D+01 0.384837 0.886119 Vib (V=0) 3 0.212191D+01 0.326726 0.752314 Vib (V=0) 4 0.183631D+01 0.263947 0.607760 Vib (V=0) 5 0.180576D+01 0.256659 0.590979 Vib (V=0) 6 0.148263D+01 0.171034 0.393820 Vib (V=0) 7 0.138652D+01 0.141927 0.326800 Vib (V=0) 8 0.117854D+01 0.071345 0.164279 Vib (V=0) 9 0.108510D+01 0.035469 0.081672 Vib (V=0) 10 0.107597D+01 0.031800 0.073222 Vib (V=0) 11 0.106398D+01 0.026934 0.062018 Vib (V=0) 12 0.105931D+01 0.025023 0.057618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645209D+06 5.809700 13.377330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021777 0.000005056 -0.000021713 2 6 0.000069581 -0.000014904 0.000001506 3 6 0.000069006 0.000015129 0.000001992 4 6 0.000022166 -0.000005492 -0.000021591 5 1 -0.000002821 0.000002843 -0.000003966 6 1 -0.000003041 -0.000002304 -0.000003828 7 6 -0.000064110 -0.000087462 -0.000027606 8 1 -0.000014253 0.000001217 -0.000011666 9 6 -0.000060879 0.000087648 -0.000028134 10 1 -0.000013697 -0.000001243 -0.000011081 11 1 -0.000006701 -0.000003561 -0.000000907 12 1 -0.000007140 0.000003618 -0.000001034 13 6 -0.000063956 0.000000696 0.000007002 14 1 0.000025164 -0.000027668 0.000036967 15 1 0.000006725 0.000004979 0.000006405 16 6 -0.000064534 -0.000001375 0.000006548 17 1 0.000025412 0.000027934 0.000037447 18 1 0.000006093 -0.000004875 0.000006528 19 8 0.000081482 -0.000066198 -0.000006360 20 8 0.000073054 0.000059632 -0.000006207 21 6 -0.000065959 0.000006307 0.000053654 22 1 -0.000018424 0.000000558 0.000001621 23 1 -0.000014944 -0.000000535 -0.000015577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087648 RMS 0.000034005 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 --- -0.10390 0.00054 0.00113 0.00240 0.00416 Eigenvalues --- 0.00523 0.01066 0.01326 0.02058 0.02161 Eigenvalues --- 0.02197 0.02739 0.03562 0.04017 0.04161 Eigenvalues --- 0.04582 0.05220 0.05355 0.05431 0.05965 Eigenvalues --- 0.05969 0.06386 0.06933 0.07604 0.08574 Eigenvalues --- 0.09230 0.09754 0.10279 0.11701 0.12861 Eigenvalues --- 0.14372 0.14730 0.15618 0.16200 0.17773 Eigenvalues --- 0.18893 0.19429 0.20994 0.22346 0.23533 Eigenvalues --- 0.24708 0.33288 0.36957 0.37129 0.43233 Eigenvalues --- 0.52558 0.54437 0.60040 0.62801 0.72162 Eigenvalues --- 0.74225 0.74900 0.78108 0.80354 0.83166 Eigenvalues --- 0.85462 0.88749 0.92336 0.94923 1.06650 Eigenvalues --- 1.07977 1.24655 1.25887 Eigenvalue 1 is -1.04D-01 should be greater than 0.000000 Eigenvector: X9 X7 X3 X2 Z7 1 0.38909 0.38909 -0.33914 -0.33913 0.32560 Z9 Z3 Z2 Y9 Y7 1 0.32560 -0.24611 -0.24611 0.12260 -0.12260 Angle between quadratic step and forces= 73.18 degrees. Linear search not attempted -- first point. TrRot= 0.000077 0.000000 0.000133 0.000000 0.000063 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.53846 0.00002 0.00000 -0.00022 0.00004 1.53849 Y1 -1.33364 0.00001 0.00000 -0.00009 -0.00009 -1.33372 Z1 2.77232 -0.00002 0.00000 -0.00080 -0.00076 2.77156 X2 2.08455 0.00007 0.00000 0.00030 0.00041 2.08495 Y2 -2.58211 -0.00001 0.00000 -0.00019 -0.00019 -2.58229 Z2 0.54283 0.00000 0.00000 -0.00040 -0.00039 0.54243 X3 2.08452 0.00007 0.00000 0.00032 0.00043 2.08495 Y3 2.58211 0.00002 0.00000 0.00019 0.00020 2.58231 Z3 0.54274 0.00000 0.00000 -0.00037 -0.00036 0.54237 X4 1.53845 0.00002 0.00000 -0.00021 0.00004 1.53849 Y4 1.33372 -0.00001 0.00000 0.00008 0.00008 1.33379 Z4 2.77228 -0.00002 0.00000 -0.00078 -0.00075 2.77153 X5 0.70147 0.00000 0.00000 -0.00077 -0.00042 0.70105 Y5 -2.35347 0.00000 0.00000 0.00016 0.00016 -2.35331 Z5 4.34696 0.00000 0.00000 -0.00094 -0.00085 4.34611 X6 0.70146 0.00000 0.00000 -0.00076 -0.00041 0.70105 Y6 2.35359 0.00000 0.00000 -0.00018 -0.00018 2.35341 Z6 4.34688 0.00000 0.00000 -0.00092 -0.00083 4.34605 X7 -1.42821 -0.00006 0.00000 -0.00101 -0.00104 -1.42925 Y7 -1.30694 -0.00009 0.00000 0.00002 0.00002 -1.30692 Z7 -1.68138 -0.00003 0.00000 -0.00056 -0.00034 -1.68172 X8 -0.85004 -0.00001 0.00000 -0.00191 -0.00203 -0.85207 Y8 -2.54425 0.00000 0.00000 0.00008 0.00008 -2.54417 Z8 -3.20146 -0.00001 0.00000 -0.00096 -0.00077 -3.20223 X9 -1.42820 -0.00006 0.00000 -0.00102 -0.00105 -1.42925 Y9 1.30691 0.00009 0.00000 -0.00003 -0.00003 1.30688 Z9 -1.68139 -0.00003 0.00000 -0.00058 -0.00036 -1.68175 X10 -0.85006 -0.00001 0.00000 -0.00189 -0.00201 -0.85207 Y10 2.54419 0.00000 0.00000 -0.00009 -0.00009 2.54410 Z10 -3.20150 -0.00001 0.00000 -0.00097 -0.00079 -3.20229 X11 1.82237 -0.00001 0.00000 -0.00046 -0.00035 1.82202 Y11 4.62107 0.00000 0.00000 0.00003 0.00003 4.62111 Z11 0.45103 0.00000 0.00000 -0.00084 -0.00082 0.45021 X12 1.82241 -0.00001 0.00000 -0.00050 -0.00040 1.82202 Y12 -4.62108 0.00000 0.00000 -0.00002 -0.00002 -4.62109 Z12 0.45119 0.00000 0.00000 -0.00089 -0.00087 0.45032 X13 3.93507 -0.00006 0.00000 0.00055 0.00055 3.93562 Y13 1.47179 0.00000 0.00000 -0.00002 -0.00002 1.47177 Z13 -1.33777 0.00001 0.00000 0.00040 0.00029 -1.33749 X14 3.55544 0.00003 0.00000 0.00193 0.00180 3.55724 Y14 2.21456 -0.00003 0.00000 -0.00028 -0.00027 2.21429 Z14 -3.23845 0.00004 0.00000 0.00018 0.00009 -3.23837 X15 5.83468 0.00001 0.00000 0.00035 0.00037 5.83505 Y15 2.15414 0.00000 0.00000 -0.00012 -0.00012 2.15402 Z15 -0.85126 0.00001 0.00000 0.00150 0.00127 -0.84999 X16 3.93508 -0.00006 0.00000 0.00054 0.00054 3.93562 Y16 -1.47183 0.00000 0.00000 0.00003 0.00003 -1.47180 Z16 -1.33773 0.00001 0.00000 0.00039 0.00028 -1.33745 X17 3.55544 0.00003 0.00000 0.00192 0.00180 3.55724 Y17 -2.21467 0.00003 0.00000 0.00030 0.00030 -2.21437 Z17 -3.23838 0.00004 0.00000 0.00016 0.00007 -3.23831 X18 5.83470 0.00001 0.00000 0.00033 0.00035 5.83505 Y18 -2.15415 0.00000 0.00000 0.00011 0.00011 -2.15404 Z18 -0.85121 0.00001 0.00000 0.00150 0.00127 -0.84994 X19 -3.39692 0.00008 0.00000 0.00075 0.00081 -3.39610 Y19 -2.16189 -0.00007 0.00000 -0.00007 -0.00007 -2.16196 Z19 -0.15780 -0.00001 0.00000 0.00158 0.00193 -0.15587 X20 -3.39685 0.00007 0.00000 0.00068 0.00075 -3.39610 Y20 2.16189 0.00006 0.00000 0.00007 0.00007 2.16196 Z20 -0.15777 -0.00001 0.00000 0.00150 0.00185 -0.15592 X21 -4.88947 -0.00007 0.00000 0.00003 0.00013 -4.88933 Y21 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Z21 0.39302 0.00005 0.00000 0.00045 0.00090 0.39391 X22 -6.60511 -0.00002 0.00000 0.00099 0.00102 -6.60409 Y22 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Z22 -0.79569 0.00000 0.00000 -0.00101 -0.00046 -0.79615 X23 -5.39409 -0.00001 0.00000 -0.00155 -0.00133 -5.39542 Y23 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Z23 2.39709 -0.00002 0.00000 -0.00005 0.00042 2.39751 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-3.603626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|EM2015|02- Nov-2017|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.814117,-0.705731,1.467048|C,1.1030 94,-1.366393,0.287251|C,1.103082,1.366395,0.287203|C,0.814114,0.705772 ,1.467025|H,0.371202,-1.245404,2.30031|H,0.371196,1.245467,2.30027|C,- 0.755778,-0.691601,-0.889748|H,-0.449823,-1.346359,-1.694139|C,-0.7557 72,0.691585,-0.889752|H,-0.449831,1.346327,-1.694163|H,0.964356,2.4453 67,0.238677|H,0.964379,-2.445368,0.238761|C,2.082351,0.778837,-0.70792 |H,1.881458,1.171897,-1.713716|H,3.087578,1.13992,-0.450468|C,2.082356 ,-0.778859,-0.707895|H,1.881459,-1.171953,-1.713678|H,3.087588,-1.1399 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 22:06:13 2017.