Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023148/Gau-20205.inp" -scrdir="/home/scan-user-1/run/10023148/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20206. 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: ES64L-G09RevD.01 24-Apr-2013 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3094278.cx1b/rwf --------------------------------------------------------------- # 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 0.81358 0.70562 1.4668 C 0.81367 -0.70581 1.46672 C 1.1029 -1.3664 0.28688 C 1.10276 1.36638 0.28705 H 0.37026 1.24517 2.29992 H 0.37042 -1.24552 2.29977 H 0.96411 -2.44535 0.23822 H 0.96387 2.44532 0.23851 C 2.08275 0.77893 -0.70726 H 3.08777 1.13994 -0.44881 H 1.88292 1.17197 -1.71319 C 2.08275 -0.77874 -0.70743 H 3.08781 -1.13981 -0.44922 H 1.88277 -1.17156 -1.71342 C -2.58742 0.00001 0.20763 C -0.7558 -0.69169 -0.88997 C -0.75579 0.69171 -0.88994 H -2.85546 -0.00004 1.26784 H -0.45058 -1.34619 -1.69488 H -0.45056 1.34627 -1.69481 H -3.49473 0.00001 -0.42228 O -1.79722 1.14404 -0.08316 O -1.79716 -1.14407 -0.08315 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 0.813581 0.705623 1.466803 2 6 0 0.813667 -0.705813 1.466715 3 6 0 1.102900 -1.366403 0.286875 4 6 0 1.102765 1.366382 0.287045 5 1 0 0.370255 1.245171 2.299923 6 1 0 0.370415 -1.245516 2.299773 7 1 0 0.964106 -2.445352 0.238221 8 1 0 0.963868 2.445323 0.238508 9 6 0 2.082746 0.778926 -0.707259 10 1 0 3.087768 1.139942 -0.448812 11 1 0 1.882916 1.171973 -1.713186 12 6 0 2.082748 -0.778735 -0.707431 13 1 0 3.087809 -1.139807 -0.449216 14 1 0 1.882773 -1.171563 -1.713416 15 6 0 -2.587424 0.000012 0.207626 16 6 0 -0.755799 -0.691687 -0.889965 17 6 0 -0.755785 0.691711 -0.889935 18 1 0 -2.855458 -0.000038 1.267841 19 1 0 -0.450575 -1.346193 -1.694882 20 1 0 -0.450562 1.346268 -1.694811 21 1 0 -3.494729 0.000010 -0.422276 22 8 0 -1.797218 1.144035 -0.083160 23 8 0 -1.797155 -1.144073 -0.083154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401922 1.382772 0.000000 4 C 1.382772 2.401914 2.732785 0.000000 5 H 1.087078 2.167300 3.377788 2.145447 0.000000 6 H 2.167298 1.087077 2.145438 3.377784 2.490687 7 H 3.385368 2.134906 1.088927 3.814568 4.268868 8 H 2.134912 3.385367 3.814567 1.088927 2.458083 9 C 2.518472 2.922529 2.559460 1.514631 3.491870 10 H 3.005019 3.499656 3.280656 2.129084 3.866716 11 H 3.387224 3.844625 3.324458 2.155772 4.289353 12 C 2.922567 2.518491 1.514629 2.559468 4.009115 13 H 3.499836 3.005140 2.129094 3.280772 4.542134 14 H 3.844580 3.387203 2.155766 3.324368 4.922926 15 C 3.694624 3.694714 3.935970 3.935831 3.830926 16 C 3.157497 2.831495 2.301077 3.012517 3.898051 17 C 2.831487 3.157539 3.012545 2.301015 3.427751 18 H 3.741576 3.741677 4.300912 4.300767 3.608457 19 H 3.975461 3.464692 2.518145 3.701211 4.831914 20 H 3.464720 3.975495 3.701204 2.518131 4.079444 21 H 4.756894 4.756968 4.848523 4.848408 4.888650 22 O 3.067713 3.555386 3.853558 2.931960 3.222926 23 O 3.555233 3.067663 2.932008 3.853436 4.010637 6 7 8 9 10 6 H 0.000000 7 H 2.458063 0.000000 8 H 4.268875 4.890675 0.000000 9 C 4.009075 3.541364 2.218838 0.000000 10 H 4.541931 4.223303 2.585997 1.098725 0.000000 11 H 4.922982 4.211560 2.505031 1.098320 1.746807 12 C 3.491883 2.218835 3.541362 1.557661 2.181346 13 H 3.866826 2.585949 4.223416 2.181347 2.279749 14 H 4.289333 2.505070 4.211444 2.203803 2.897290 15 C 3.831087 4.312088 4.311864 4.822262 5.825646 16 C 3.427756 2.703002 3.751205 3.202096 4.280478 17 C 3.898129 3.751256 2.702914 2.845740 3.894663 18 H 3.608650 4.650672 4.650437 5.375283 6.290341 19 H 4.079391 2.635595 4.484890 3.450977 4.500381 20 H 4.831982 4.484895 2.635575 2.777550 3.756975 21 H 4.888786 5.128086 5.127892 5.638808 6.680525 22 O 4.010855 4.540032 3.069270 3.946761 4.898654 23 O 3.222886 3.069393 4.539876 4.375050 5.404896 11 12 13 14 15 11 H 0.000000 12 C 2.203801 0.000000 13 H 2.897191 1.098725 0.000000 14 H 2.343536 1.098321 1.746803 0.000000 15 C 5.004693 4.822269 5.825710 5.004563 0.000000 16 C 3.333727 2.845742 3.894662 2.805426 2.244550 17 C 2.805555 3.201998 4.280410 3.333452 2.244547 18 H 5.719469 5.375309 6.290452 5.719370 1.093571 19 H 3.433173 2.777552 3.756919 2.339947 3.161950 20 H 2.340050 3.450828 4.500238 3.432823 3.161938 21 H 5.653230 5.638795 6.680548 5.653066 1.104527 22 O 4.025065 4.375031 5.404944 4.643497 1.420483 23 O 4.643705 3.946751 4.898662 4.024970 1.420566 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089186 3.089197 0.000000 19 H 1.081402 2.212272 4.046396 0.000000 20 H 2.212286 1.081402 4.046402 2.692461 0.000000 21 H 2.863375 2.863384 1.806976 3.563518 3.563525 22 O 2.259505 1.392862 2.062518 3.257657 2.109929 23 O 1.392846 2.259524 2.062525 2.109928 3.257691 21 22 23 21 H 0.000000 22 O 2.074930 0.000000 23 O 2.075015 2.288108 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 -0.813581 -0.705623 1.466803 2 6 0 -0.813667 0.705813 1.466715 3 6 0 -1.102900 1.366403 0.286875 4 6 0 -1.102765 -1.366382 0.287045 5 1 0 -0.370255 -1.245171 2.299923 6 1 0 -0.370415 1.245516 2.299773 7 1 0 -0.964106 2.445352 0.238221 8 1 0 -0.963868 -2.445323 0.238508 9 6 0 -2.082746 -0.778926 -0.707259 10 1 0 -3.087768 -1.139942 -0.448812 11 1 0 -1.882916 -1.171973 -1.713186 12 6 0 -2.082748 0.778735 -0.707431 13 1 0 -3.087809 1.139807 -0.449216 14 1 0 -1.882773 1.171563 -1.713416 15 6 0 2.587424 -0.000012 0.207626 16 6 0 0.755799 0.691687 -0.889965 17 6 0 0.755785 -0.691711 -0.889935 18 1 0 2.855458 0.000038 1.267841 19 1 0 0.450575 1.346193 -1.694882 20 1 0 0.450562 -1.346268 -1.694811 21 1 0 3.494729 -0.000010 -0.422276 22 8 0 1.797218 -1.144035 -0.083160 23 8 0 1.797155 1.144073 -0.083154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534052 0.9990660 0.9274433 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 649.1466106484 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) = -500.490586539 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 6.57D+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= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-13 9.43D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56383 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02324 2.05923 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18375 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863761 0.513836 -0.040453 0.567557 0.366954 -0.050071 2 C 0.513836 4.863734 0.567567 -0.040453 -0.050071 0.366954 3 C -0.040453 0.567567 4.996738 -0.023076 0.005863 -0.049076 4 C 0.567557 -0.040453 -0.023076 4.996752 -0.049077 0.005863 5 H 0.366954 -0.050071 0.005863 -0.049077 0.612038 -0.007056 6 H -0.050071 0.366954 -0.049076 0.005863 -0.007056 0.612037 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038391 0.007059 0.000197 0.361728 -0.007911 -0.000146 9 C -0.024796 -0.030116 -0.035093 0.371235 0.005622 -0.000116 10 H -0.005807 0.001828 0.002205 -0.034290 -0.000064 -0.000002 11 H 0.003490 0.000899 0.001630 -0.037707 -0.000185 0.000016 12 C -0.030119 -0.024796 0.371242 -0.035090 -0.000116 0.005622 13 H 0.001827 -0.005805 -0.034289 0.002206 -0.000002 -0.000064 14 H 0.000899 0.003489 -0.037711 0.001628 0.000016 -0.000185 15 C 0.002094 0.002093 0.001062 0.001062 0.000109 0.000109 16 C -0.027140 -0.014275 0.108677 -0.005099 0.000247 0.000047 17 C -0.014278 -0.027136 -0.005098 0.108681 0.000047 0.000247 18 H -0.000027 -0.000027 0.000223 0.000223 0.000088 0.000088 19 H 0.001155 -0.000242 -0.025384 0.001566 0.000012 -0.000105 20 H -0.000241 0.001155 0.001566 -0.025385 -0.000105 0.000012 21 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 22 O 0.001624 0.002494 -0.000063 -0.020445 0.000455 -0.000013 23 O 0.002496 0.001625 -0.020444 -0.000064 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038391 -0.024796 -0.005807 0.003490 -0.030119 2 C -0.038390 0.007059 -0.030116 0.001828 0.000899 -0.024796 3 C 0.361728 0.000197 -0.035093 0.002205 0.001630 0.371242 4 C 0.000197 0.361728 0.371235 -0.034290 -0.037707 -0.035090 5 H -0.000146 -0.007911 0.005622 -0.000064 -0.000185 -0.000116 6 H -0.007911 -0.000146 -0.000116 -0.000002 0.000016 0.005622 7 H 0.610158 -0.000003 0.005215 -0.000109 -0.000165 -0.053192 8 H -0.000003 0.610156 -0.053191 -0.000542 -0.001212 0.005215 9 C 0.005215 -0.053191 5.075087 0.368641 0.356912 0.329147 10 H -0.000109 -0.000542 0.368641 0.601473 -0.043449 -0.035155 11 H -0.000165 -0.001212 0.356912 -0.043449 0.625243 -0.028745 12 C -0.053192 0.005215 0.329147 -0.035155 -0.028745 5.075083 13 H -0.000543 -0.000109 -0.035154 -0.010679 0.004711 0.368641 14 H -0.001211 -0.000165 -0.028744 0.004712 -0.011487 0.356909 15 C -0.000074 -0.000074 0.000003 0.000000 -0.000011 0.000003 16 C -0.008924 0.000944 -0.008677 0.000388 0.000464 -0.016327 17 C 0.000944 -0.008926 -0.016333 0.002106 -0.005287 -0.008676 18 H 0.000003 0.000003 -0.000003 0.000000 -0.000001 -0.000003 19 H 0.000007 -0.000045 0.000178 0.000014 -0.000510 -0.002067 20 H -0.000045 0.000007 -0.002065 -0.000275 0.007911 0.000177 21 H 0.000000 0.000000 0.000003 0.000000 0.000001 0.000003 22 O -0.000014 0.000695 0.000367 -0.000024 0.000142 0.000172 23 O 0.000694 -0.000014 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C 0.001827 0.000899 0.002094 -0.027140 -0.014278 -0.000027 2 C -0.005805 0.003489 0.002093 -0.014275 -0.027136 -0.000027 3 C -0.034289 -0.037711 0.001062 0.108677 -0.005098 0.000223 4 C 0.002206 0.001628 0.001062 -0.005099 0.108681 0.000223 5 H -0.000002 0.000016 0.000109 0.000247 0.000047 0.000088 6 H -0.000064 -0.000185 0.000109 0.000047 0.000247 0.000088 7 H -0.000543 -0.001211 -0.000074 -0.008924 0.000944 0.000003 8 H -0.000109 -0.000165 -0.000074 0.000944 -0.008926 0.000003 9 C -0.035154 -0.028744 0.000003 -0.008677 -0.016333 -0.000003 10 H -0.010679 0.004712 0.000000 0.000388 0.002106 0.000000 11 H 0.004711 -0.011487 -0.000011 0.000464 -0.005287 -0.000001 12 C 0.368641 0.356909 0.000003 -0.016327 -0.008676 -0.000003 13 H 0.601477 -0.043451 0.000000 0.002106 0.000388 0.000000 14 H -0.043451 0.625252 -0.000011 -0.005289 0.000464 -0.000001 15 C 0.000000 -0.000011 4.653390 -0.062509 -0.062516 0.370047 16 C 0.002106 -0.005289 -0.062509 4.925797 0.511391 0.005085 17 C 0.000388 0.000464 -0.062516 0.511391 4.925809 0.005085 18 H 0.000000 -0.000001 0.370047 0.005085 0.005085 0.603098 19 H -0.000275 0.007913 0.005511 0.363414 -0.045552 -0.000316 20 H 0.000014 -0.000511 0.005511 -0.045547 0.363412 -0.000316 21 H 0.000000 0.000001 0.344927 0.005053 0.005053 -0.067653 22 O -0.000001 -0.000004 0.265685 -0.040897 0.232657 -0.034087 23 O -0.000024 0.000142 0.265654 0.232653 -0.040894 -0.034085 19 20 21 22 23 1 C 0.001155 -0.000241 0.000173 0.001624 0.002496 2 C -0.000242 0.001155 0.000173 0.002494 0.001625 3 C -0.025384 0.001566 -0.000104 -0.000063 -0.020444 4 C 0.001566 -0.025385 -0.000104 -0.020445 -0.000064 5 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 6 H -0.000105 0.000012 0.000002 -0.000013 0.000455 7 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 8 H -0.000045 0.000007 0.000000 0.000695 -0.000014 9 C 0.000178 -0.002065 0.000003 0.000367 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000510 0.007911 0.000001 0.000142 -0.000004 12 C -0.002067 0.000177 0.000003 0.000172 0.000367 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007913 -0.000511 0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.344927 0.265685 0.265654 16 C 0.363414 -0.045547 0.005053 -0.040897 0.232653 17 C -0.045552 0.363412 0.005053 0.232657 -0.040894 18 H -0.000316 -0.000316 -0.067653 -0.034087 -0.034085 19 H 0.566945 -0.000242 0.000721 0.002095 -0.034865 20 H -0.000242 0.566943 0.000721 -0.034866 0.002095 21 H 0.000721 0.000721 0.685941 -0.050472 -0.050459 22 O 0.002095 -0.034866 -0.050472 8.198844 -0.046011 23 O -0.034865 0.002095 -0.050459 -0.046011 8.198876 Mulliken charges: 1 1 C -0.101603 2 C -0.101595 3 C -0.147907 4 C -0.147908 5 H 0.123296 6 H 0.123296 7 H 0.124722 8 H 0.124724 9 C -0.278294 10 H 0.149028 11 H 0.127345 12 C -0.278295 13 H 0.149025 14 H 0.127344 15 C 0.207933 16 C 0.078418 17 C 0.078411 18 H 0.152575 19 H 0.160071 20 H 0.160073 21 H 0.126021 22 O -0.478332 23 O -0.478350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021693 2 C 0.021702 3 C -0.023185 4 C -0.023184 9 C -0.001921 12 C -0.001926 15 C 0.486529 16 C 0.238490 17 C 0.238484 22 O -0.478332 23 O -0.478350 APT charges: 1 1 C -0.068077 2 C -0.068036 3 C 0.096356 4 C 0.096380 5 H 0.007984 6 H 0.007984 7 H -0.023350 8 H -0.023346 9 C 0.094284 10 H -0.051918 11 H -0.045913 12 C 0.094288 13 H -0.051918 14 H -0.045915 15 C 0.812936 16 C 0.311555 17 C 0.311562 18 H -0.052758 19 H 0.010279 20 H 0.010293 21 H -0.128392 22 O -0.647163 23 O -0.647118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060094 2 C -0.060052 3 C 0.073006 4 C 0.073034 9 C -0.003547 12 C -0.003544 15 C 0.631787 16 C 0.321834 17 C 0.321855 22 O -0.647163 23 O -0.647118 Electronic spatial extent (au): = 1485.1545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8248 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= -0.0001 XZ= 2.8248 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= -0.0003 ZZZ= -0.9049 XYY= -4.0791 XXY= -0.0002 XXZ= 0.4504 XZZ= 11.0206 YZZ= 0.0003 YYZ= -2.8065 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8810 YYYY= -453.5202 ZZZZ= -374.8254 XXXY= 0.0003 XXXZ= 18.8559 YYYX= -0.0017 YYYZ= 0.0008 ZZZX= 10.3953 ZZZY= 0.0012 XXYY= -281.2187 XXZZ= -255.2258 YYZZ= -134.5013 XXYZ= -0.0006 YYXZ= 1.1869 ZZXY= 0.0001 N-N= 6.491466106484D+02 E-N=-2.463400931237D+03 KE= 4.958692818364D+02 Exact polarizability: 113.355 -0.001 96.187 -1.769 0.000 95.221 Approx polarizability: 162.474 -0.002 176.001 -16.889 -0.001 166.127 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 --- -520.9233 -6.3896 -4.7112 -4.5754 -0.0003 0.0004 Low frequencies --- 0.0008 65.8761 111.0457 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1850898 6.7620822 5.4603424 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 -- -520.9233 65.8657 111.0450 Red. masses -- 7.0576 3.4204 2.2867 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3408 1.2891 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 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 19 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8504 162.6244 167.5894 Red. masses -- 4.4018 2.6032 4.6605 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 11 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 19 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5613 264.5647 391.1396 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5621 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 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 20 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5237 549.2871 582.5720 Red. masses -- 3.2830 5.4810 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1345 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 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 4 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 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 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 8 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 10 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 11 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 20 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3784 700.9924 744.6272 Red. masses -- 5.4916 1.1696 6.5806 Frc consts -- 1.1546 0.3386 2.1498 IR Inten -- 2.4058 19.8441 1.5303 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 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 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 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 11 1 -0.08 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 20 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 21 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1978 817.5840 818.3727 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4390 0.9710 26.6016 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 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 8 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 10 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 11 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 12 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 13 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 14 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 -0.40 0.20 0.48 20 1 0.38 0.18 -0.33 0.00 0.02 0.04 0.40 0.20 -0.48 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 22 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5997 849.3894 866.8433 Red. masses -- 1.9910 1.6200 3.8480 Frc consts -- 0.8230 0.6886 1.7036 IR Inten -- 0.6362 1.7943 11.9646 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 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 11 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8627 961.4555 961.7336 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1788 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 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 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 9 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 11 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 12 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 20 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1178 1008.1349 1016.8874 Red. masses -- 3.5434 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0211 6.3570 2.3047 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 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 6 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 9 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 10 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 11 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 12 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 13 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 20 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9477 1051.8559 1072.3470 Red. masses -- 2.8537 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6114 5.3947 82.5729 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 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 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 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 8 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 10 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 11 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 15 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 16 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 20 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 21 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 22 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2249 1111.3737 1163.9594 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0761 1.2708 1.2019 IR Inten -- 1.4119 4.7891 9.4357 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 0.00 0.01 -0.01 -0.10 -0.04 0.00 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 -0.01 0.00 0.04 0.00 0.06 0.01 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 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 9 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 11 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 12 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 20 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 22 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6611 1191.3264 1198.8682 Red. masses -- 1.1786 1.1627 1.9791 Frc consts -- 0.9795 0.9723 1.6760 IR Inten -- 65.1346 0.0072 235.8700 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 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 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 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 8 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 9 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 11 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 12 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 18 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 19 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.37 0.35 0.20 20 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 21 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5543 1233.9275 1290.5959 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3204 4.8103 3.6962 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 -0.01 0.01 0.00 0.00 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 0.04 -0.01 -0.03 0.02 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 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 17 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 20 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0132 1324.0182 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8609 0.9091 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 -0.02 0.05 -0.06 0.01 -0.03 0.02 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 0.06 -0.02 0.08 -0.01 -0.01 -0.03 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 1 0.00 0.00 -0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.00 0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 6 0.00 0.00 0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.02 -0.06 0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 11 1 0.00 0.07 -0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 12 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 -0.02 -0.06 -0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 0.00 0.07 0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 0.01 0.00 0.00 20 1 0.36 -0.46 0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1406 1459.6502 1461.2620 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7883 5.4404 58.7639 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 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -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 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 8 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 11 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 14 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 19 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5650 1518.1604 1539.0069 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7045 0.8048 9.8848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 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 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 11 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 19 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 21 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9771 1573.4807 1613.1443 Red. masses -- 2.6996 1.2334 3.8025 Frc consts -- 3.9155 1.7992 5.8299 IR Inten -- 18.6305 1.2150 1.7833 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 0.21 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 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 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 11 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 12 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 19 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 20 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 21 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7318 3016.4958 3032.3246 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7021 36.2101 76.5026 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 11 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.42 15 6 -0.07 0.00 0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4164 3058.2816 3111.4445 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7287 54.7756 40.9747 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 11 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3521 3163.3299 3182.8024 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0034 2.4068 29.6886 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 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 7 1 0.08 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 8 1 -0.09 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3198.6347 3240.2417 3259.6237 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2853 0.3584 8.2273 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 -0.02 -0.03 -0.05 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 0.00 0.02 0.00 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 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 20 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 -0.20 -0.44 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.894941806.428351945.93158 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 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) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.5 (Joules/Mol) 121.38756 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.77 189.70 233.98 241.12 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.45 1205.12 1222.08 1247.19 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.87 1554.20 1599.02 1674.68 1708.78 1714.05 1724.90 1744.59 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.11 2102.43 2134.52 2184.29 2214.28 2257.41 2263.88 2320.95 4268.46 4340.06 4362.83 4364.40 4400.18 4476.67 4547.04 4551.32 4579.34 4602.12 4661.98 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.133210D-72 -72.875464 -167.801956 Total V=0 0.126511D+17 16.102128 37.076519 Vib (Bot) 0.280108D-86 -86.552675 -199.294899 Vib (Bot) 1 0.313297D+01 0.495956 1.141982 Vib (Bot) 2 0.184399D+01 0.265759 0.611933 Vib (Bot) 3 0.154547D+01 0.189059 0.435325 Vib (Bot) 4 0.124213D+01 0.094168 0.216831 Vib (Bot) 5 0.120344D+01 0.080424 0.185183 Vib (Bot) 6 0.845956D+00 -0.072652 -0.167288 Vib (Bot) 7 0.732496D+00 -0.135195 -0.311297 Vib (Bot) 8 0.458620D+00 -0.338547 -0.779532 Vib (Bot) 9 0.303868D+00 -0.517315 -1.191162 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260894D+00 -0.583536 -1.343642 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.266021D+03 2.424916 5.583576 Vib (V=0) 1 0.367262D+01 0.564976 1.300905 Vib (V=0) 2 0.241058D+01 0.382121 0.879866 Vib (V=0) 3 0.212433D+01 0.327223 0.753459 Vib (V=0) 4 0.183899D+01 0.264580 0.609217 Vib (V=0) 5 0.180317D+01 0.256038 0.589549 Vib (V=0) 6 0.148267D+01 0.171045 0.393845 Vib (V=0) 7 0.138688D+01 0.142038 0.327054 Vib (V=0) 8 0.117848D+01 0.071322 0.164224 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645107D+06 5.809632 13.377172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000703 -0.000000122 -0.000000268 2 6 0.000000522 -0.000000109 -0.000001718 3 6 0.000001197 -0.000000069 0.000001661 4 6 0.000000856 0.000000377 -0.000000095 5 1 0.000001224 -0.000000120 -0.000000332 6 1 0.000001116 -0.000000091 0.000000202 7 1 0.000000023 -0.000000001 -0.000000769 8 1 0.000000348 -0.000000055 0.000000045 9 6 0.000000162 0.000000466 -0.000000996 10 1 -0.000000851 0.000000075 -0.000001901 11 1 -0.000001063 -0.000000064 -0.000001092 12 6 -0.000000267 0.000000257 -0.000001060 13 1 -0.000000560 0.000000079 -0.000001621 14 1 -0.000000894 -0.000000230 -0.000001033 15 6 0.000001154 -0.000026989 0.000002703 16 6 0.000003912 -0.000001105 -0.000003293 17 6 -0.000005789 -0.000003809 0.000002138 18 1 -0.000000356 0.000002822 0.000002053 19 1 -0.000000414 -0.000000797 0.000000696 20 1 -0.000001843 -0.000001145 -0.000000503 21 1 0.000000932 -0.000004465 0.000001194 22 8 0.000012395 0.000018004 0.000002878 23 8 -0.000012506 0.000017091 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026989 RMS 0.000005136 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 --- -0.10412 0.00054 0.00115 0.00239 0.00415 Eigenvalues --- 0.00525 0.01065 0.01328 0.02059 0.02162 Eigenvalues --- 0.02197 0.02737 0.03563 0.04017 0.04161 Eigenvalues --- 0.04581 0.05220 0.05354 0.05431 0.05965 Eigenvalues --- 0.05969 0.06385 0.06929 0.07605 0.08579 Eigenvalues --- 0.09231 0.09755 0.10278 0.11701 0.12861 Eigenvalues --- 0.14371 0.14733 0.15617 0.16202 0.17773 Eigenvalues --- 0.18894 0.19431 0.20995 0.22349 0.23535 Eigenvalues --- 0.24715 0.33282 0.36963 0.37135 0.43217 Eigenvalues --- 0.52522 0.54450 0.60043 0.62788 0.72152 Eigenvalues --- 0.74223 0.74909 0.78126 0.80367 0.83145 Eigenvalues --- 0.85479 0.88769 0.92344 0.94911 1.06660 Eigenvalues --- 1.07951 1.24635 1.25806 Eigenvalue 1 is -1.04D-01 should be greater than 0.000000 Eigenvector: X17 X16 X4 X3 Z17 1 0.38918 0.38915 -0.33909 -0.33908 0.32546 Z16 Z4 Z3 Y17 Y16 1 0.32541 -0.24636 -0.24632 0.12280 -0.12280 Angle between quadratic step and forces= 82.03 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000001 0.000006 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.53745 0.00000 0.00000 0.00005 0.00006 1.53750 Y1 1.33343 0.00000 0.00000 0.00004 0.00004 1.33347 Z1 2.77186 0.00000 0.00000 0.00000 0.00001 2.77186 X2 1.53761 0.00000 0.00000 -0.00006 -0.00006 1.53755 Y2 -1.33379 0.00000 0.00000 0.00003 0.00004 -1.33376 Z2 2.77169 0.00000 0.00000 0.00001 0.00001 2.77170 X3 2.08418 0.00000 0.00000 -0.00007 -0.00007 2.08411 Y3 -2.58213 0.00000 0.00000 0.00002 0.00002 -2.58211 Z3 0.54212 0.00000 0.00000 0.00002 0.00002 0.54214 X4 2.08392 0.00000 0.00000 0.00010 0.00010 2.08402 Y4 2.58209 0.00000 0.00000 0.00003 0.00003 2.58212 Z4 0.54244 0.00000 0.00000 0.00001 0.00002 0.54245 X5 0.69968 0.00000 0.00000 0.00012 0.00013 0.69981 Y5 2.35303 0.00000 0.00000 0.00007 0.00007 2.35311 Z5 4.34622 0.00000 0.00000 0.00001 0.00002 4.34624 X6 0.69998 0.00000 0.00000 -0.00010 -0.00010 0.69989 Y6 -2.35368 0.00000 0.00000 0.00007 0.00007 -2.35361 Z6 4.34594 0.00000 0.00000 0.00001 0.00001 4.34595 X7 1.82190 0.00000 0.00000 -0.00014 -0.00014 1.82176 Y7 -4.62105 0.00000 0.00000 0.00003 0.00003 -4.62102 Z7 0.45017 0.00000 0.00000 0.00000 0.00000 0.45018 X8 1.82145 0.00000 0.00000 0.00015 0.00016 1.82160 Y8 4.62099 0.00000 0.00000 0.00003 0.00003 4.62103 Z8 0.45071 0.00000 0.00000 0.00002 0.00003 0.45074 X9 3.93582 0.00000 0.00000 -0.00004 -0.00003 3.93579 Y9 1.47196 0.00000 0.00000 -0.00003 -0.00003 1.47193 Z9 -1.33653 0.00000 0.00000 -0.00008 -0.00007 -1.33660 X10 5.83504 0.00000 0.00000 -0.00001 0.00000 5.83503 Y10 2.15418 0.00000 0.00000 0.00003 0.00003 2.15421 Z10 -0.84813 0.00000 0.00000 -0.00029 -0.00028 -0.84842 X11 3.55820 0.00000 0.00000 -0.00021 -0.00021 3.55798 Y11 2.21471 0.00000 0.00000 -0.00013 -0.00013 2.21458 Z11 -3.23745 0.00000 0.00000 -0.00008 -0.00008 -3.23753 X12 3.93582 0.00000 0.00000 0.00001 0.00001 3.93584 Y12 -1.47160 0.00000 0.00000 -0.00003 -0.00003 -1.47163 Z12 -1.33685 0.00000 0.00000 0.00007 0.00007 -1.33678 X13 5.83511 0.00000 0.00000 -0.00001 -0.00001 5.83511 Y13 -2.15392 0.00000 0.00000 0.00002 0.00002 -2.15390 Z13 -0.84890 0.00000 0.00000 0.00021 0.00022 -0.84868 X14 3.55793 0.00000 0.00000 0.00013 0.00013 3.55806 Y14 -2.21393 0.00000 0.00000 -0.00012 -0.00012 -2.21406 Z14 -3.23789 0.00000 0.00000 0.00008 0.00008 -3.23780 X15 -4.88952 0.00000 0.00000 0.00001 0.00001 -4.88951 Y15 0.00002 -0.00003 0.00000 -0.00013 -0.00013 -0.00011 Z15 0.39236 0.00000 0.00000 -0.00002 -0.00001 0.39235 X16 -1.42825 0.00000 0.00000 0.00003 0.00003 -1.42822 Y16 -1.30710 0.00000 0.00000 0.00006 0.00006 -1.30704 Z16 -1.68179 0.00000 0.00000 -0.00006 -0.00005 -1.68184 X17 -1.42823 -0.00001 0.00000 -0.00004 -0.00004 -1.42826 Y17 1.30714 0.00000 0.00000 0.00005 0.00005 1.30720 Z17 -1.68173 0.00000 0.00000 0.00004 0.00005 -1.68168 X18 -5.39603 0.00000 0.00000 -0.00008 -0.00008 -5.39611 Y18 -0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00024 Z18 2.39587 0.00000 0.00000 -0.00004 -0.00003 2.39584 X19 -0.85146 0.00000 0.00000 0.00004 0.00004 -0.85142 Y19 -2.54394 0.00000 0.00000 0.00011 0.00011 -2.54382 Z19 -3.20286 0.00000 0.00000 -0.00010 -0.00009 -3.20295 X20 -0.85144 0.00000 0.00000 -0.00007 -0.00007 -0.85151 Y20 2.54408 0.00000 0.00000 0.00011 0.00011 2.54419 Z20 -3.20273 0.00000 0.00000 0.00008 0.00009 -3.20264 X21 -6.60408 0.00000 0.00000 0.00007 0.00007 -6.60401 Y21 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 Z21 -0.79799 0.00000 0.00000 -0.00010 -0.00009 -0.79808 X22 -3.39625 0.00001 0.00000 0.00005 0.00005 -3.39620 Y22 2.16191 0.00002 0.00000 -0.00001 -0.00001 2.16190 Z22 -0.15715 0.00000 0.00000 0.00017 0.00018 -0.15697 X23 -3.39613 -0.00001 0.00000 0.00001 0.00001 -3.39612 Y23 -2.16198 0.00002 0.00000 -0.00001 -0.00001 -2.16199 Z23 -0.15714 0.00000 0.00000 -0.00010 -0.00009 -0.15723 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 39 minutes 41.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 17:37:27 2016.