Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87817/Gau-9610.inp" -scrdir="/home/scan-user-1/run/87817/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9611. 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 11-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6487820.cx1b/rwf ------------------------------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 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=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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 2.36053 0.77829 -0.58198 C 1.06098 1.29731 0.09662 C 1.06098 -1.29731 0.09662 C 2.36053 -0.77829 -0.58198 H 2.42166 1.17092 -1.60428 H 3.22657 1.16779 -0.03837 H 2.42166 -1.17091 -1.60429 H 3.22657 -1.16779 -0.03837 H 1.03485 -2.38915 0.13006 H 1.03484 2.38914 0.13007 C 0.96463 -0.66963 1.47011 H 0.90377 -1.27841 2.36764 C 0.96463 0.66963 1.47012 H 0.90376 1.2784 2.36765 O -2.20473 0. 0.11305 C -1.47925 1.14872 -0.18111 O -1.92317 2.24091 0.02925 C -1.47925 -1.14872 -0.1811 O -1.92318 -2.2409 0.02925 C -0.12696 0.76966 -0.76519 H -0.06213 1.1974 -1.77203 C -0.12696 -0.76966 -0.76519 H -0.06214 -1.1974 -1.77203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360531 0.778290 -0.581976 2 6 0 1.060976 1.297312 0.096623 3 6 0 1.060978 -1.297314 0.096619 4 6 0 2.360531 -0.778287 -0.581980 5 1 0 2.421664 1.170917 -1.604283 6 1 0 3.226566 1.167792 -0.038365 7 1 0 2.421664 -1.170909 -1.604289 8 1 0 3.226568 -1.167791 -0.038372 9 1 0 1.034846 -2.389146 0.130060 10 1 0 1.034842 2.389144 0.130067 11 6 0 0.964628 -0.669633 1.470114 12 1 0 0.903766 -1.278412 2.367642 13 6 0 0.964626 0.669627 1.470116 14 1 0 0.903762 1.278402 2.367646 15 8 0 -2.204725 0.000001 0.113054 16 6 0 -1.479253 1.148725 -0.181112 17 8 0 -1.923169 2.240905 0.029252 18 6 0 -1.479250 -1.148724 -0.181100 19 8 0 -1.923175 -2.240903 0.029247 20 6 0 -0.126956 0.769658 -0.765192 21 1 0 -0.062131 1.197398 -1.772030 22 6 0 -0.126957 -0.769659 -0.765191 23 1 0 -0.062138 -1.197400 -1.772029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555225 0.000000 3 C 2.541154 2.594626 0.000000 4 C 1.556577 2.541153 1.555225 0.000000 5 H 1.096816 2.181864 3.291914 2.201871 0.000000 6 H 1.094185 2.173655 3.284013 2.198353 1.760675 7 H 2.201871 3.291913 2.181864 1.096816 2.341826 8 H 2.198353 3.284014 2.173656 1.094186 2.927371 9 H 3.506720 3.686702 1.092657 2.204384 4.195862 10 H 2.204384 1.092657 3.686702 3.506719 2.532849 11 C 2.873343 2.400965 1.513194 2.484238 3.868138 12 H 3.879747 3.437528 2.276536 3.327546 4.907078 13 C 2.484238 1.513194 2.400965 2.873344 3.438921 14 H 3.327545 2.276537 3.437527 3.879747 4.253446 15 O 4.682987 3.513985 3.513988 4.682987 5.071860 16 C 3.878383 2.559683 3.537374 4.314859 4.152477 17 O 4.567595 3.130500 4.629111 5.276288 4.763495 18 C 4.314858 3.537368 2.559681 3.878382 4.756397 19 O 5.276292 4.629110 3.130506 4.567601 5.760778 20 C 2.494240 1.559592 2.535011 2.935522 2.713033 21 H 2.731514 2.182479 3.313127 3.344973 2.489594 22 C 2.935526 2.535010 1.559592 2.494241 3.311401 23 H 3.344982 3.313130 2.182480 2.731519 3.436035 6 7 8 9 10 6 H 0.000000 7 H 2.927372 0.000000 8 H 2.335583 1.760675 0.000000 9 H 4.181365 2.532851 2.514701 0.000000 10 H 2.514702 4.195860 4.181366 4.778290 0.000000 11 C 3.281464 3.438922 2.764067 2.181147 3.340176 12 H 4.143451 4.253446 3.346125 2.501537 4.298243 13 C 2.764065 3.868139 3.281467 3.340176 2.181147 14 H 3.346123 4.907078 4.143454 4.298242 2.501537 15 O 5.557480 5.071861 5.557482 4.025312 4.025306 16 C 4.708022 4.756394 5.247035 4.351328 2.820664 17 O 5.260790 5.760773 6.176048 5.495215 2.963438 18 C 5.247030 4.152480 4.708021 2.820664 4.351321 19 O 6.176051 4.763502 5.260798 2.963449 5.495213 20 C 3.454403 3.311397 3.940571 3.482715 2.184948 21 H 3.717795 3.436023 4.406272 4.205307 2.498316 22 C 3.940572 2.713034 3.454404 2.184948 3.482714 23 H 4.406279 2.489601 3.717799 2.498314 4.205310 11 12 13 14 15 11 C 0.000000 12 H 1.086219 0.000000 13 C 1.339260 2.145720 0.000000 14 H 2.145719 2.556814 1.086219 0.000000 15 O 3.512096 4.047249 3.512094 4.047244 0.000000 16 C 3.464899 4.250402 2.988082 3.491668 1.390112 17 O 4.345882 5.083820 3.589480 3.792893 2.260077 18 C 2.988072 3.491657 3.464887 4.250387 1.390111 19 O 3.589484 3.792898 4.345881 5.083817 2.260076 20 C 2.873971 3.882219 2.489610 3.337046 2.383445 21 H 3.879631 4.919296 3.441552 4.251638 3.094836 22 C 2.489609 3.337044 2.873969 3.882216 2.383445 23 H 3.441552 4.251636 3.879631 4.919295 3.094832 16 17 18 19 20 16 C 0.000000 17 O 1.197569 0.000000 18 C 2.297449 3.425040 0.000000 19 O 3.425040 4.481808 1.197568 0.000000 20 C 1.521035 2.453995 2.418688 3.594581 0.000000 21 H 2.131109 2.792308 3.169160 4.304648 1.095850 22 C 2.418688 3.594581 1.521035 2.453995 1.539317 23 H 3.169154 4.304648 2.131110 2.792302 2.210710 21 22 23 21 H 0.000000 22 C 2.210710 0.000000 23 H 2.394798 1.095850 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360531 0.778290 -0.581976 2 6 0 1.060976 1.297312 0.096623 3 6 0 1.060978 -1.297314 0.096619 4 6 0 2.360531 -0.778287 -0.581980 5 1 0 2.421664 1.170917 -1.604283 6 1 0 3.226566 1.167792 -0.038365 7 1 0 2.421664 -1.170909 -1.604289 8 1 0 3.226568 -1.167791 -0.038372 9 1 0 1.034846 -2.389146 0.130060 10 1 0 1.034842 2.389144 0.130067 11 6 0 0.964628 -0.669633 1.470114 12 1 0 0.903766 -1.278412 2.367642 13 6 0 0.964626 0.669627 1.470116 14 1 0 0.903762 1.278402 2.367646 15 8 0 -2.204725 0.000001 0.113054 16 6 0 -1.479253 1.148725 -0.181112 17 8 0 -1.923169 2.240905 0.029252 18 6 0 -1.479250 -1.148724 -0.181100 19 8 0 -1.923175 -2.240903 0.029247 20 6 0 -0.126956 0.769658 -0.765192 21 1 0 -0.062131 1.197398 -1.772030 22 6 0 -0.126957 -0.769659 -0.765191 23 1 0 -0.062138 -1.197400 -1.772029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842528 0.8936107 0.6624694 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2386544456 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= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758310016 A.U. after 16 cycles NFock= 16 Conv=0.88D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D+02 5.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D+01 7.91D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-03 1.18D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-06 2.61D-04. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-09 7.90D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-12 2.37D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.50D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 411 with 72 vectors. Isotropic polarizability for W= 0.000000 95.90 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) (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) (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 -- -19.21862 -19.15851 -19.15851 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21957 -10.21955 -10.20461 Alpha occ. eigenvalues -- -10.20443 -10.20026 -10.19941 -1.13693 -1.07133 Alpha occ. eigenvalues -- -1.03267 -0.89523 -0.79559 -0.78218 -0.76075 Alpha occ. eigenvalues -- -0.68876 -0.63587 -0.63415 -0.61006 -0.57175 Alpha occ. eigenvalues -- -0.54237 -0.51458 -0.50371 -0.48148 -0.46735 Alpha occ. eigenvalues -- -0.46289 -0.43885 -0.43652 -0.43347 -0.42069 Alpha occ. eigenvalues -- -0.41076 -0.40694 -0.39648 -0.37627 -0.37397 Alpha occ. eigenvalues -- -0.34234 -0.33602 -0.32728 -0.31764 -0.30080 Alpha occ. eigenvalues -- -0.27497 -0.26690 Alpha virt. eigenvalues -- -0.02559 -0.00585 -0.00212 0.06356 0.09580 Alpha virt. eigenvalues -- 0.10803 0.12215 0.12773 0.14506 0.14984 Alpha virt. eigenvalues -- 0.15142 0.16192 0.16721 0.17645 0.18463 Alpha virt. eigenvalues -- 0.19486 0.20688 0.21198 0.22590 0.24754 Alpha virt. eigenvalues -- 0.26465 0.26928 0.31846 0.32124 0.34133 Alpha virt. eigenvalues -- 0.37668 0.40314 0.40974 0.43948 0.47285 Alpha virt. eigenvalues -- 0.49216 0.51614 0.54377 0.54923 0.55549 Alpha virt. eigenvalues -- 0.57418 0.59231 0.59717 0.60803 0.61595 Alpha virt. eigenvalues -- 0.61906 0.65367 0.65424 0.65681 0.67679 Alpha virt. eigenvalues -- 0.68367 0.71101 0.72628 0.72686 0.77122 Alpha virt. eigenvalues -- 0.78412 0.79646 0.81190 0.81534 0.83180 Alpha virt. eigenvalues -- 0.83264 0.83638 0.84138 0.85953 0.86011 Alpha virt. eigenvalues -- 0.86833 0.87096 0.90236 0.92189 0.93314 Alpha virt. eigenvalues -- 0.93717 0.95996 0.96674 0.98335 0.99698 Alpha virt. eigenvalues -- 1.00731 1.03837 1.05287 1.08864 1.09465 Alpha virt. eigenvalues -- 1.15529 1.18937 1.19174 1.22738 1.24535 Alpha virt. eigenvalues -- 1.26228 1.33447 1.33865 1.39572 1.40163 Alpha virt. eigenvalues -- 1.42825 1.50641 1.53338 1.55002 1.60563 Alpha virt. eigenvalues -- 1.63210 1.64050 1.67562 1.68941 1.70084 Alpha virt. eigenvalues -- 1.71016 1.71603 1.72600 1.74032 1.74511 Alpha virt. eigenvalues -- 1.76102 1.77997 1.79790 1.80186 1.82501 Alpha virt. eigenvalues -- 1.84842 1.86175 1.87299 1.90077 1.90897 Alpha virt. eigenvalues -- 1.93902 1.96286 1.98103 1.98463 1.98989 Alpha virt. eigenvalues -- 2.01802 2.02805 2.05567 2.08312 2.10856 Alpha virt. eigenvalues -- 2.12826 2.15314 2.22661 2.24258 2.24357 Alpha virt. eigenvalues -- 2.27148 2.27283 2.35810 2.37465 2.40720 Alpha virt. eigenvalues -- 2.42211 2.43205 2.43824 2.46569 2.49488 Alpha virt. eigenvalues -- 2.52540 2.55844 2.61073 2.61506 2.63926 Alpha virt. eigenvalues -- 2.64660 2.68886 2.70888 2.71031 2.73561 Alpha virt. eigenvalues -- 2.74910 2.81106 2.81377 2.85069 2.87260 Alpha virt. eigenvalues -- 2.93662 2.98169 3.00550 3.14372 3.22835 Alpha virt. eigenvalues -- 4.01621 4.08096 4.13597 4.20166 4.28865 Alpha virt. eigenvalues -- 4.37332 4.43892 4.43945 4.54884 4.59485 Alpha virt. eigenvalues -- 4.60496 4.88953 4.94499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075108 0.370194 -0.037349 0.351035 0.362642 0.371620 2 C 0.370194 4.928639 -0.001971 -0.037349 -0.034438 -0.030744 3 C -0.037349 -0.001971 4.928639 0.370193 0.001056 0.001292 4 C 0.351035 -0.037349 0.370193 5.075108 -0.032366 -0.029852 5 H 0.362642 -0.034438 0.001056 -0.032366 0.597792 -0.035085 6 H 0.371620 -0.030744 0.001292 -0.029852 -0.035085 0.572883 7 H -0.032366 0.001056 -0.034438 0.362642 -0.008288 0.004100 8 H -0.029852 0.001292 -0.030744 0.371619 0.004100 -0.009710 9 H 0.004969 -0.000124 0.372717 -0.034543 -0.000141 -0.000124 10 H -0.034543 0.372717 -0.000124 0.004969 -0.001828 -0.002221 11 C -0.029217 -0.049135 0.386678 -0.038007 0.000900 0.001976 12 H -0.000127 0.005367 -0.043087 0.003147 0.000017 -0.000011 13 C -0.038007 0.386678 -0.049135 -0.029217 0.004978 -0.003737 14 H 0.003147 -0.043087 0.005367 -0.000127 -0.000160 0.000454 15 O -0.000095 0.000147 0.000147 -0.000095 0.000001 0.000001 16 C 0.004052 -0.026557 0.000976 -0.000036 0.000096 -0.000107 17 O 0.000058 0.000958 -0.000019 -0.000004 0.000000 0.000000 18 C -0.000036 0.000975 -0.026557 0.004052 -0.000015 0.000009 19 O -0.000004 -0.000019 0.000958 0.000058 0.000000 0.000000 20 C -0.041359 0.342971 -0.035853 -0.023811 -0.005680 0.004850 21 H -0.005625 -0.024756 0.001755 0.000269 0.004879 0.000041 22 C -0.023811 -0.035853 0.342971 -0.041359 0.001312 0.000343 23 H 0.000269 0.001755 -0.024756 -0.005624 -0.000436 0.000011 7 8 9 10 11 12 1 C -0.032366 -0.029852 0.004969 -0.034543 -0.029217 -0.000127 2 C 0.001056 0.001292 -0.000124 0.372717 -0.049135 0.005367 3 C -0.034438 -0.030744 0.372717 -0.000124 0.386678 -0.043087 4 C 0.362642 0.371619 -0.034543 0.004969 -0.038007 0.003147 5 H -0.008288 0.004100 -0.000141 -0.001828 0.000900 0.000017 6 H 0.004100 -0.009710 -0.000124 -0.002221 0.001976 -0.000011 7 H 0.597792 -0.035085 -0.001828 -0.000141 0.004978 -0.000160 8 H -0.035085 0.572884 -0.002221 -0.000124 -0.003737 0.000454 9 H -0.001828 -0.002221 0.579041 -0.000001 -0.034663 -0.005462 10 H -0.000141 -0.000124 -0.000001 0.579041 0.006274 -0.000120 11 C 0.004978 -0.003737 -0.034663 0.006274 4.954277 0.370525 12 H -0.000160 0.000454 -0.005462 -0.000120 0.370525 0.568152 13 C 0.000900 0.001976 0.006274 -0.034663 0.660168 -0.044416 14 H 0.000017 -0.000011 -0.000120 -0.005462 -0.044416 -0.006348 15 O 0.000001 0.000001 0.000126 0.000126 -0.000181 -0.000022 16 C -0.000015 0.000009 -0.000063 -0.002830 0.001986 -0.000019 17 O 0.000000 0.000000 0.000001 0.004532 -0.000037 0.000000 18 C 0.000096 -0.000107 -0.002830 -0.000063 -0.000082 0.000832 19 O 0.000000 0.000000 0.004532 0.000001 -0.001001 -0.000107 20 C 0.001312 0.000343 0.005751 -0.042516 -0.031822 -0.000146 21 H -0.000436 0.000011 -0.000150 -0.002318 0.000956 0.000018 22 C -0.005680 0.004850 -0.042516 0.005751 -0.035853 0.003275 23 H 0.004879 0.000041 -0.002318 -0.000150 0.004608 -0.000161 13 14 15 16 17 18 1 C -0.038007 0.003147 -0.000095 0.004052 0.000058 -0.000036 2 C 0.386678 -0.043087 0.000147 -0.026557 0.000958 0.000975 3 C -0.049135 0.005367 0.000147 0.000976 -0.000019 -0.026557 4 C -0.029217 -0.000127 -0.000095 -0.000036 -0.000004 0.004052 5 H 0.004978 -0.000160 0.000001 0.000096 0.000000 -0.000015 6 H -0.003737 0.000454 0.000001 -0.000107 0.000000 0.000009 7 H 0.000900 0.000017 0.000001 -0.000015 0.000000 0.000096 8 H 0.001976 -0.000011 0.000001 0.000009 0.000000 -0.000107 9 H 0.006274 -0.000120 0.000126 -0.000063 0.000001 -0.002830 10 H -0.034663 -0.005462 0.000126 -0.002830 0.004532 -0.000063 11 C 0.660168 -0.044416 -0.000181 0.001986 -0.000037 -0.000082 12 H -0.044416 -0.006348 -0.000022 -0.000019 0.000000 0.000832 13 C 4.954276 0.370525 -0.000181 -0.000082 -0.001001 0.001986 14 H 0.370525 0.568151 -0.000022 0.000832 -0.000107 -0.000019 15 O -0.000181 -0.000022 8.318735 0.218350 -0.065093 0.218349 16 C -0.000082 0.000832 0.218350 4.354827 0.607674 -0.018335 17 O -0.001001 -0.000107 -0.065093 0.607674 7.962291 -0.000097 18 C 0.001986 -0.000019 0.218349 -0.018335 -0.000097 4.354825 19 O -0.000037 0.000000 -0.065093 -0.000097 -0.000029 0.607674 20 C -0.035853 0.003275 -0.092905 0.293305 -0.076049 -0.041730 21 H 0.004608 -0.000161 0.001672 -0.026164 -0.000813 0.003355 22 C -0.031822 -0.000146 -0.092905 -0.041730 0.003298 0.293306 23 H 0.000956 0.000018 0.001672 0.003355 -0.000043 -0.026164 19 20 21 22 23 1 C -0.000004 -0.041359 -0.005625 -0.023811 0.000269 2 C -0.000019 0.342971 -0.024756 -0.035853 0.001755 3 C 0.000958 -0.035853 0.001755 0.342971 -0.024756 4 C 0.000058 -0.023811 0.000269 -0.041359 -0.005624 5 H 0.000000 -0.005680 0.004879 0.001312 -0.000436 6 H 0.000000 0.004850 0.000041 0.000343 0.000011 7 H 0.000000 0.001312 -0.000436 -0.005680 0.004879 8 H 0.000000 0.000343 0.000011 0.004850 0.000041 9 H 0.004532 0.005751 -0.000150 -0.042516 -0.002318 10 H 0.000001 -0.042516 -0.002318 0.005751 -0.000150 11 C -0.001001 -0.031822 0.000956 -0.035853 0.004608 12 H -0.000107 -0.000146 0.000018 0.003275 -0.000161 13 C -0.000037 -0.035853 0.004608 -0.031822 0.000956 14 H 0.000000 0.003275 -0.000161 -0.000146 0.000018 15 O -0.065093 -0.092905 0.001672 -0.092905 0.001672 16 C -0.000097 0.293305 -0.026164 -0.041730 0.003355 17 O -0.000029 -0.076049 -0.000813 0.003298 -0.000043 18 C 0.607674 -0.041730 0.003355 0.293306 -0.026164 19 O 7.962290 0.003298 -0.000043 -0.076049 -0.000814 20 C 0.003298 5.434703 0.346886 0.243293 -0.027209 21 H -0.000043 0.346886 0.549494 -0.027209 -0.005458 22 C -0.076049 0.243293 -0.027209 5.434702 0.346887 23 H -0.000814 -0.027209 -0.005458 0.346887 0.549493 Mulliken charges: 1 1 C -0.270702 2 C -0.128715 3 C -0.128715 4 C -0.270703 5 H 0.140664 6 H 0.154011 7 H 0.140664 8 H 0.154011 9 H 0.153692 10 H 0.153692 11 C -0.125175 12 H 0.148398 13 C -0.125174 14 H 0.148398 15 O -0.442735 16 C 0.630573 17 O -0.435518 18 C 0.630574 19 O -0.435518 20 C -0.225053 21 H 0.179192 22 C -0.225053 23 H 0.179192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023973 2 C 0.024977 3 C 0.024977 4 C 0.023972 11 C 0.023223 13 C 0.023224 15 O -0.442735 16 C 0.630573 17 O -0.435518 18 C 0.630574 19 O -0.435518 20 C -0.045861 22 C -0.045861 APT charges: 1 1 C 0.092508 2 C 0.127444 3 C 0.127443 4 C 0.092508 5 H -0.039173 6 H -0.036110 7 H -0.039173 8 H -0.036110 9 H -0.024419 10 H -0.024419 11 C -0.044295 12 H 0.027317 13 C -0.044294 14 H 0.027317 15 O -0.878919 16 C 1.114204 17 O -0.695288 18 C 1.114206 19 O -0.695289 20 C -0.075347 21 H -0.007382 22 C -0.075346 23 H -0.007383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017224 2 C 0.103025 3 C 0.103024 4 C 0.017224 11 C -0.016977 13 C -0.016977 15 O -0.878919 16 C 1.114204 17 O -0.695288 18 C 1.114206 19 O -0.695289 20 C -0.082729 22 C -0.082729 Electronic spatial extent (au): = 1859.2669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8089 Y= 0.0000 Z= -1.4373 Tot= 5.0191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8006 YY= -82.7009 ZZ= -68.7939 XY= 0.0000 XZ= 2.1842 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7021 YY= -4.6024 ZZ= 9.3046 XY= 0.0000 XZ= 2.1842 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9015 YYY= -0.0001 ZZZ= 0.6218 XYY= 23.7238 XXY= 0.0001 XXZ= -5.4817 XZZ= -7.8135 YZZ= 0.0000 YYZ= 0.5112 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0647 YYYY= -841.5601 ZZZZ= -330.7789 XXXY= -0.0002 XXXZ= 8.4398 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 1.2541 ZZZY= 0.0001 XXYY= -381.6106 XXZZ= -262.2444 YYZZ= -174.9436 XXYZ= -0.0001 YYXZ= 5.7832 ZZXY= 0.0000 N-N= 8.302386544456D+02 E-N=-3.087775057506D+03 KE= 6.072026473962D+02 Exact polarizability: 93.821 0.000 110.994 -3.099 0.000 82.893 Approx polarizability: 127.934 0.000 190.689 -5.141 0.000 126.749 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 --- -6.7430 -2.9487 -0.0006 0.0006 0.0007 5.1151 Low frequencies --- 57.8072 141.3117 158.5964 Diagonal vibrational polarizability: 12.2796173 18.0549714 8.0275795 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 -- 57.8030 141.3117 158.5963 Red. masses -- 5.2906 12.0900 6.1870 Frc consts -- 0.0104 0.1422 0.0917 IR Inten -- 0.1893 5.6696 1.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.12 -0.01 0.00 -0.04 -0.02 0.00 -0.08 2 6 0.03 0.04 -0.13 0.04 0.00 0.06 0.05 0.00 0.08 3 6 -0.03 0.04 0.13 0.04 0.00 0.06 0.05 0.00 0.08 4 6 0.00 -0.07 0.12 -0.01 0.00 -0.04 -0.02 0.00 -0.08 5 1 -0.06 -0.23 -0.18 -0.10 0.00 -0.04 -0.15 0.00 -0.09 6 1 0.03 0.02 -0.23 0.03 0.00 -0.11 0.05 0.00 -0.19 7 1 0.06 -0.23 0.18 -0.10 0.00 -0.04 -0.15 0.00 -0.09 8 1 -0.03 0.02 0.23 0.03 0.00 -0.11 0.05 0.00 -0.19 9 1 -0.07 0.04 0.25 0.04 0.00 0.06 0.06 0.00 0.09 10 1 0.07 0.04 -0.25 0.04 0.00 0.06 0.06 0.00 0.09 11 6 -0.04 0.19 0.07 0.16 0.00 0.07 0.25 0.00 0.09 12 1 -0.06 0.28 0.13 0.26 0.00 0.08 0.42 0.00 0.11 13 6 0.04 0.19 -0.07 0.16 0.00 0.07 0.25 0.00 0.09 14 1 0.06 0.28 -0.13 0.26 0.00 0.08 0.42 0.00 0.11 15 8 0.00 -0.05 0.00 0.15 0.00 0.46 -0.20 0.00 -0.34 16 6 0.03 -0.04 0.10 -0.02 0.00 0.04 -0.07 0.00 -0.02 17 8 0.08 -0.05 0.25 -0.22 0.01 -0.41 -0.09 0.00 -0.01 18 6 -0.03 -0.04 -0.10 -0.02 0.00 0.04 -0.07 0.00 -0.02 19 8 -0.08 -0.05 -0.25 -0.22 -0.01 -0.41 -0.09 0.00 -0.01 20 6 -0.02 -0.02 -0.02 0.00 0.00 0.10 0.01 0.00 0.16 21 1 -0.12 -0.06 -0.04 0.02 0.00 0.10 0.04 -0.04 0.14 22 6 0.02 -0.02 0.02 0.00 0.00 0.10 0.01 0.00 0.16 23 1 0.12 -0.06 0.04 0.02 0.00 0.10 0.04 0.04 0.14 4 5 6 A A A Frequencies -- 185.7549 240.0971 317.9412 Red. masses -- 4.0327 1.9838 4.2607 Frc consts -- 0.0820 0.0674 0.2538 IR Inten -- 0.8968 1.2635 3.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.11 0.10 -0.06 0.12 0.19 0.00 0.11 2 6 -0.09 0.00 -0.02 0.04 0.02 -0.03 0.06 0.00 -0.10 3 6 0.09 0.00 0.02 -0.04 0.02 0.03 0.06 0.00 -0.10 4 6 -0.01 0.14 -0.11 -0.10 -0.06 -0.12 0.19 0.00 0.11 5 1 0.18 0.28 0.17 0.39 0.09 0.20 0.44 0.00 0.13 6 1 -0.09 0.06 0.31 0.02 -0.27 0.40 0.05 0.00 0.33 7 1 -0.18 0.28 -0.17 -0.39 0.09 -0.20 0.44 0.00 0.13 8 1 0.09 0.06 -0.31 -0.02 -0.27 -0.40 0.05 0.00 0.33 9 1 0.23 0.00 0.04 -0.09 0.02 0.07 0.08 0.00 -0.10 10 1 -0.23 0.00 -0.04 0.09 0.02 -0.07 0.08 0.00 -0.10 11 6 0.08 0.02 0.01 0.00 0.07 0.01 0.06 0.00 -0.10 12 1 0.15 0.03 0.02 -0.01 0.10 0.03 0.09 0.01 -0.10 13 6 -0.08 0.02 -0.01 0.00 0.07 -0.01 0.06 0.00 -0.10 14 1 -0.15 0.03 -0.02 0.01 0.10 -0.03 0.09 -0.01 -0.10 15 8 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 16 6 0.06 -0.05 -0.04 -0.01 0.00 0.01 -0.06 0.00 0.03 17 8 0.21 0.00 0.03 -0.06 -0.02 0.01 -0.20 -0.06 0.07 18 6 -0.06 -0.05 0.04 0.01 0.00 -0.01 -0.06 0.00 0.03 19 8 -0.21 0.00 -0.03 0.06 -0.02 -0.01 -0.20 0.06 0.07 20 6 0.01 -0.13 -0.06 0.01 0.02 -0.01 -0.02 0.01 -0.04 21 1 0.03 -0.20 -0.09 -0.02 0.01 -0.01 -0.09 -0.01 -0.05 22 6 -0.01 -0.13 0.06 -0.01 0.02 0.01 -0.02 -0.01 -0.04 23 1 -0.03 -0.20 0.09 0.02 0.01 0.01 -0.09 0.01 -0.05 7 8 9 A A A Frequencies -- 376.9726 384.4212 438.6182 Red. masses -- 2.6560 5.0276 6.5349 Frc consts -- 0.2224 0.4377 0.7407 IR Inten -- 1.1904 0.7233 9.8061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.11 -0.09 -0.12 0.01 0.13 0.00 0.00 2 6 -0.11 0.00 -0.03 -0.14 -0.07 -0.07 0.07 0.00 -0.07 3 6 -0.11 0.00 -0.03 0.14 -0.07 0.07 0.07 0.00 -0.07 4 6 -0.05 0.00 0.11 0.09 -0.12 -0.01 0.13 0.00 0.00 5 1 0.12 0.00 0.12 -0.03 -0.12 0.02 0.25 0.01 0.01 6 1 -0.13 0.00 0.25 -0.15 -0.06 0.07 0.06 0.00 0.11 7 1 0.12 0.00 0.12 0.03 -0.12 -0.02 0.25 -0.01 0.01 8 1 -0.13 0.00 0.25 0.15 -0.06 -0.07 0.06 0.00 0.11 9 1 -0.15 0.00 -0.03 0.04 -0.07 0.05 0.09 0.00 -0.09 10 1 -0.15 0.00 -0.03 -0.04 -0.07 -0.05 0.09 0.00 -0.09 11 6 0.13 0.00 -0.01 0.25 -0.05 0.06 -0.05 0.00 -0.09 12 1 0.54 0.00 0.02 0.49 -0.01 0.10 -0.29 0.01 -0.10 13 6 0.13 0.00 -0.01 -0.25 -0.05 -0.06 -0.05 0.00 -0.09 14 1 0.54 0.00 0.02 -0.49 -0.01 -0.10 -0.29 -0.01 -0.10 15 8 -0.04 0.00 0.04 0.00 0.07 0.00 -0.29 0.00 0.03 16 6 -0.03 0.00 -0.04 -0.08 0.09 -0.04 -0.07 0.02 0.15 17 8 0.09 0.04 -0.01 -0.08 0.08 0.09 0.16 0.17 -0.12 18 6 -0.03 0.00 -0.04 0.08 0.09 0.04 -0.07 -0.02 0.15 19 8 0.09 -0.04 -0.01 0.08 0.08 -0.09 0.16 -0.17 -0.12 20 6 -0.07 -0.01 -0.08 -0.08 0.03 -0.09 -0.08 -0.03 0.16 21 1 -0.04 0.02 -0.06 -0.05 -0.06 -0.13 -0.28 -0.08 0.12 22 6 -0.07 0.01 -0.08 0.08 0.03 0.09 -0.08 0.03 0.16 23 1 -0.04 -0.02 -0.06 0.05 -0.06 0.13 -0.28 0.08 0.12 10 11 12 A A A Frequencies -- 522.7727 592.4753 596.6223 Red. masses -- 4.6756 4.4873 6.7738 Frc consts -- 0.7529 0.9281 1.4206 IR Inten -- 0.4348 11.7498 5.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.04 -0.02 0.03 0.00 0.17 -0.03 -0.08 2 6 0.02 -0.06 -0.12 -0.07 -0.08 -0.11 0.08 -0.19 0.07 3 6 -0.02 -0.06 0.12 0.07 -0.08 0.11 0.08 0.19 0.07 4 6 -0.06 0.13 0.04 0.02 0.03 0.00 0.17 0.03 -0.08 5 1 0.20 0.12 -0.04 0.17 0.07 0.02 -0.02 0.03 -0.07 6 1 -0.01 0.11 0.08 -0.15 0.05 0.19 0.18 0.07 -0.17 7 1 -0.20 0.12 0.04 -0.17 0.07 -0.02 -0.02 -0.03 -0.07 8 1 0.01 0.11 -0.08 0.15 0.05 -0.19 0.18 -0.07 -0.17 9 1 0.11 -0.07 -0.02 0.13 -0.08 0.08 0.11 0.19 0.06 10 1 -0.11 -0.07 0.02 -0.13 -0.08 -0.08 0.11 -0.19 0.06 11 6 -0.16 -0.14 0.09 -0.06 -0.04 0.09 0.02 0.00 0.21 12 1 -0.34 -0.04 0.14 -0.12 0.06 0.15 -0.22 -0.14 0.10 13 6 0.16 -0.14 -0.09 0.06 -0.04 -0.09 0.02 0.00 0.21 14 1 0.34 -0.04 -0.14 0.12 0.06 -0.15 -0.22 0.14 0.10 15 8 0.00 0.08 0.00 0.00 0.00 0.00 -0.11 0.00 0.14 16 6 -0.03 0.08 -0.11 -0.03 0.00 0.26 -0.16 0.05 -0.17 17 8 -0.11 0.02 0.09 -0.01 0.09 -0.08 0.02 0.09 0.06 18 6 0.03 0.08 0.11 0.03 0.00 -0.26 -0.16 -0.05 -0.17 19 8 0.11 0.02 -0.09 0.01 0.09 0.08 0.02 -0.09 0.06 20 6 0.02 -0.08 -0.13 -0.11 -0.05 0.12 -0.08 -0.01 -0.18 21 1 0.10 -0.25 -0.20 -0.39 0.08 0.15 0.15 0.12 -0.11 22 6 -0.02 -0.08 0.13 0.11 -0.05 -0.12 -0.08 0.01 -0.18 23 1 -0.10 -0.25 0.20 0.39 0.08 -0.15 0.15 -0.12 -0.11 13 14 15 A A A Frequencies -- 624.5577 634.9776 669.2692 Red. masses -- 12.9181 4.5961 5.6688 Frc consts -- 2.9689 1.0918 1.4960 IR Inten -- 0.6495 2.5645 0.0402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.15 0.10 -0.09 0.02 0.03 0.02 2 6 0.01 0.09 0.00 0.13 0.03 -0.08 0.04 -0.07 0.06 3 6 0.01 -0.09 0.00 -0.13 0.03 0.08 -0.04 -0.07 -0.06 4 6 -0.05 -0.01 0.03 -0.15 0.10 0.09 -0.02 0.03 -0.02 5 1 -0.01 -0.01 0.02 0.14 0.01 -0.12 -0.21 0.04 0.01 6 1 -0.04 -0.04 0.03 0.21 0.04 -0.14 0.12 0.05 -0.15 7 1 -0.01 0.01 0.02 -0.14 0.01 0.12 0.21 0.04 -0.01 8 1 -0.04 0.04 0.03 -0.21 0.04 0.14 -0.12 0.05 0.15 9 1 0.08 -0.09 0.04 -0.08 0.03 -0.12 0.17 -0.07 0.17 10 1 0.08 0.09 0.04 0.08 0.03 0.12 -0.17 -0.07 -0.17 11 6 0.01 0.00 -0.06 0.17 -0.12 0.11 0.08 0.11 -0.07 12 1 0.01 0.06 -0.02 0.40 -0.05 0.17 0.19 0.07 -0.09 13 6 0.01 0.00 -0.06 -0.17 -0.12 -0.11 -0.08 0.11 0.07 14 1 0.01 -0.06 -0.02 -0.40 -0.05 -0.17 -0.19 0.07 0.09 15 8 0.30 0.00 -0.11 0.00 -0.02 0.00 0.00 0.16 0.00 16 6 0.01 0.41 -0.03 0.11 -0.02 0.09 0.14 0.09 0.11 17 8 -0.12 0.43 0.07 0.00 -0.06 -0.04 -0.15 0.00 0.02 18 6 0.01 -0.41 -0.03 -0.11 -0.02 -0.09 -0.14 0.09 -0.11 19 8 -0.12 -0.43 0.07 0.00 -0.06 0.04 0.15 0.00 -0.02 20 6 -0.02 0.12 0.04 0.07 0.09 -0.03 0.14 -0.25 0.08 21 1 0.14 -0.07 -0.03 -0.12 0.08 -0.05 0.19 -0.25 0.09 22 6 -0.02 -0.12 0.04 -0.07 0.09 0.03 -0.14 -0.25 -0.08 23 1 0.14 0.07 -0.03 0.12 0.08 0.05 -0.19 -0.25 -0.09 16 17 18 A A A Frequencies -- 694.1009 741.4716 786.4598 Red. masses -- 3.1893 1.9435 5.0593 Frc consts -- 0.9053 0.6295 1.8437 IR Inten -- 16.9545 21.2277 12.7447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.05 0.07 0.02 -0.01 -0.19 -0.03 0.06 2 6 0.06 0.18 0.05 0.01 0.10 0.04 -0.08 -0.04 -0.04 3 6 0.06 -0.18 0.05 0.01 -0.10 0.04 0.08 -0.04 0.04 4 6 -0.06 -0.03 0.05 0.07 -0.02 -0.01 0.19 -0.03 -0.06 5 1 -0.03 -0.04 0.02 -0.09 -0.05 -0.05 -0.11 0.07 0.11 6 1 0.00 -0.04 0.00 0.14 0.08 -0.18 -0.34 0.10 0.19 7 1 -0.03 0.04 0.02 -0.09 0.05 -0.05 0.11 0.07 -0.11 8 1 0.00 0.04 0.00 0.14 -0.08 -0.18 0.34 0.10 -0.19 9 1 0.06 -0.18 0.08 0.02 -0.10 0.07 -0.10 -0.04 0.00 10 1 0.06 0.18 0.08 0.02 0.10 0.07 0.10 -0.04 0.00 11 6 0.11 0.00 -0.08 -0.12 0.00 -0.03 -0.06 -0.01 0.07 12 1 -0.56 0.13 -0.03 0.59 0.07 0.07 -0.20 0.11 0.14 13 6 0.11 0.00 -0.08 -0.12 0.00 -0.03 0.06 -0.01 -0.07 14 1 -0.56 -0.13 -0.03 0.59 -0.07 0.07 0.20 0.11 -0.14 15 8 -0.07 0.00 0.10 -0.06 0.00 0.05 0.00 0.09 0.00 16 6 -0.09 -0.02 -0.13 -0.04 0.00 -0.04 0.25 0.02 0.04 17 8 0.02 -0.01 0.03 0.00 0.01 0.01 -0.03 -0.13 -0.02 18 6 -0.09 0.02 -0.13 -0.04 0.00 -0.04 -0.25 0.02 -0.04 19 8 0.02 0.01 0.03 0.00 -0.01 0.01 0.03 -0.13 0.02 20 6 0.04 0.02 0.00 0.06 0.03 0.00 0.08 0.14 -0.06 21 1 0.15 -0.04 -0.02 0.08 -0.03 -0.02 0.07 0.21 -0.04 22 6 0.04 -0.02 0.00 0.06 -0.03 0.00 -0.08 0.14 0.06 23 1 0.15 0.04 -0.02 0.08 0.03 -0.02 -0.07 0.21 0.04 19 20 21 A A A Frequencies -- 810.3349 845.2001 859.4680 Red. masses -- 2.3022 2.9520 2.1626 Frc consts -- 0.8907 1.2425 0.9412 IR Inten -- 1.8321 2.3098 11.5974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.10 0.04 0.12 -0.10 0.11 0.09 0.03 2 6 0.05 0.02 0.02 -0.04 0.15 0.02 -0.08 0.03 0.01 3 6 0.05 -0.02 0.02 -0.04 -0.15 0.02 -0.08 -0.03 0.01 4 6 -0.02 0.02 0.10 0.04 -0.12 -0.10 0.11 -0.09 0.03 5 1 -0.36 -0.29 -0.03 0.32 0.32 0.00 -0.17 -0.19 -0.10 6 1 0.12 0.20 -0.29 0.01 -0.15 0.16 0.15 0.39 -0.25 7 1 -0.36 0.29 -0.03 0.32 -0.32 0.00 -0.17 0.19 -0.10 8 1 0.12 -0.20 -0.29 0.01 0.15 0.16 0.15 -0.39 -0.25 9 1 0.09 -0.02 0.03 -0.15 -0.15 0.11 -0.29 -0.02 0.01 10 1 0.09 0.02 0.03 -0.15 0.15 0.11 -0.29 0.02 0.01 11 6 0.03 0.00 -0.01 0.01 -0.01 0.12 0.03 0.00 -0.01 12 1 -0.06 0.02 0.00 -0.09 0.03 0.15 -0.16 0.03 0.00 13 6 0.03 0.00 -0.01 0.01 0.01 0.12 0.03 0.00 -0.01 14 1 -0.06 -0.02 0.00 -0.09 -0.03 0.15 -0.16 -0.03 0.00 15 8 -0.07 0.00 -0.03 -0.01 0.00 -0.04 0.10 0.00 -0.03 16 6 0.04 0.01 0.12 0.03 0.00 0.08 0.00 -0.01 -0.03 17 8 -0.02 0.02 -0.02 0.00 0.00 -0.02 0.01 -0.01 0.00 18 6 0.04 -0.01 0.12 0.03 0.00 0.08 0.00 0.01 -0.03 19 8 -0.02 -0.02 -0.02 0.00 0.00 -0.02 0.01 0.01 0.00 20 6 0.01 0.04 -0.14 -0.03 0.06 -0.10 -0.10 -0.05 0.05 21 1 -0.13 0.23 -0.08 -0.18 0.18 -0.06 -0.12 -0.11 0.02 22 6 0.01 -0.04 -0.14 -0.03 -0.06 -0.10 -0.10 0.05 0.05 23 1 -0.13 -0.23 -0.08 -0.18 -0.18 -0.06 -0.12 0.11 0.02 22 23 24 A A A Frequencies -- 875.9950 920.7262 926.9203 Red. masses -- 2.7827 3.0962 3.4015 Frc consts -- 1.2581 1.5465 1.7219 IR Inten -- 5.4090 0.5071 38.0799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 -0.01 -0.13 0.01 0.05 -0.02 -0.10 2 6 -0.07 0.14 -0.02 0.09 0.08 -0.01 -0.09 0.04 -0.01 3 6 0.07 0.14 0.02 0.09 -0.08 -0.01 0.09 0.04 0.01 4 6 -0.03 -0.04 0.03 -0.01 0.13 0.01 -0.05 -0.02 0.10 5 1 0.15 -0.15 -0.06 0.04 -0.17 0.00 0.37 -0.11 -0.12 6 1 0.05 -0.12 -0.02 0.03 -0.15 -0.02 -0.06 -0.10 0.12 7 1 -0.15 -0.15 0.06 0.04 0.17 0.00 -0.37 -0.11 0.12 8 1 -0.05 -0.12 0.02 0.03 0.15 -0.02 0.06 -0.10 -0.12 9 1 0.11 0.15 0.04 0.42 -0.09 -0.07 0.27 0.03 -0.01 10 1 -0.11 0.15 -0.04 0.42 0.09 -0.07 -0.27 0.03 0.01 11 6 -0.01 -0.04 -0.12 -0.03 -0.02 0.05 -0.02 -0.02 0.01 12 1 -0.12 -0.30 -0.30 0.12 0.04 0.10 0.15 -0.02 0.02 13 6 0.01 -0.04 0.12 -0.03 0.02 0.05 0.02 -0.02 -0.01 14 1 0.12 -0.30 0.30 0.12 -0.04 0.10 -0.15 -0.02 -0.02 15 8 0.00 0.06 0.00 0.12 0.00 -0.03 0.00 0.22 0.00 16 6 0.07 0.00 0.09 -0.02 -0.04 -0.05 0.00 -0.05 -0.10 17 8 -0.02 -0.02 -0.02 0.04 -0.04 -0.01 0.00 -0.08 0.02 18 6 -0.07 0.00 -0.09 -0.02 0.04 -0.05 0.00 -0.05 0.10 19 8 0.02 -0.02 0.02 0.04 0.04 -0.01 0.00 -0.08 -0.02 20 6 -0.06 -0.02 -0.12 -0.18 0.07 0.03 -0.02 0.00 0.17 21 1 -0.24 -0.17 -0.19 -0.37 0.03 0.00 0.06 0.21 0.26 22 6 0.06 -0.02 0.12 -0.18 -0.07 0.03 0.02 0.00 -0.17 23 1 0.24 -0.17 0.19 -0.37 -0.03 0.00 -0.06 0.21 -0.26 25 26 27 A A A Frequencies -- 961.7083 973.3013 974.1037 Red. masses -- 2.4723 1.6579 2.3016 Frc consts -- 1.3472 0.9253 1.2867 IR Inten -- 0.5216 44.8300 98.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 -0.03 0.00 -0.04 -0.02 0.01 0.07 2 6 0.01 -0.08 0.15 -0.01 0.00 -0.03 0.07 0.00 0.02 3 6 0.01 0.08 0.15 0.01 0.00 0.03 -0.07 0.00 -0.02 4 6 0.02 -0.03 -0.02 0.03 0.00 0.04 0.02 0.01 -0.07 5 1 -0.04 0.27 0.07 0.16 0.00 -0.03 -0.24 0.06 0.08 6 1 0.02 -0.09 0.06 -0.14 0.01 0.12 0.08 0.03 -0.09 7 1 -0.04 -0.27 0.07 -0.16 0.00 0.03 0.24 0.06 -0.08 8 1 0.02 0.09 0.06 0.14 0.01 -0.12 -0.08 0.03 0.09 9 1 0.04 0.09 0.44 0.01 0.00 0.10 -0.20 0.00 -0.05 10 1 0.04 -0.09 0.44 -0.01 0.00 -0.10 0.20 0.00 0.05 11 6 0.00 0.04 -0.15 -0.10 0.00 -0.05 -0.09 0.00 0.02 12 1 0.04 0.09 -0.13 0.62 -0.08 -0.06 0.49 0.03 0.08 13 6 0.00 -0.04 -0.15 0.10 0.00 0.05 0.09 0.00 -0.02 14 1 0.04 -0.09 -0.13 -0.62 -0.08 0.06 -0.49 0.03 -0.08 15 8 0.04 0.00 -0.02 0.00 -0.11 0.00 0.00 0.18 0.00 16 6 -0.01 -0.02 0.00 0.03 0.04 0.00 -0.05 -0.07 0.02 17 8 0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.04 0.00 18 6 -0.01 0.02 0.00 -0.03 0.04 0.00 0.05 -0.07 -0.02 19 8 0.02 0.01 -0.01 0.00 0.02 0.00 0.00 -0.04 0.00 20 6 -0.07 0.06 -0.01 0.04 0.01 0.00 -0.08 -0.01 -0.04 21 1 -0.01 0.32 0.11 0.10 0.01 0.01 -0.24 -0.09 -0.08 22 6 -0.07 -0.06 -0.01 -0.04 0.01 0.00 0.08 -0.01 0.04 23 1 -0.01 -0.32 0.11 -0.10 0.01 -0.01 0.24 -0.09 0.08 28 29 30 A A A Frequencies -- 1004.8170 1024.2989 1053.1203 Red. masses -- 2.4685 3.7112 2.9783 Frc consts -- 1.4684 2.2941 1.9462 IR Inten -- 14.4207 3.0676 1.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.06 -0.15 -0.02 0.02 -0.09 0.20 0.05 2 6 -0.09 0.12 0.08 0.12 0.20 -0.06 0.17 -0.03 -0.04 3 6 0.09 0.12 -0.08 -0.12 0.20 0.06 0.17 0.03 -0.04 4 6 -0.03 -0.06 -0.06 0.15 -0.02 -0.02 -0.09 -0.20 0.05 5 1 -0.14 -0.14 0.02 0.02 0.04 0.06 -0.20 0.36 0.10 6 1 0.20 -0.14 -0.16 -0.25 0.03 0.15 -0.06 0.18 0.04 7 1 0.14 -0.14 -0.02 -0.02 0.04 -0.06 -0.20 -0.36 0.10 8 1 -0.20 -0.14 0.16 0.25 0.03 -0.15 -0.06 -0.18 0.04 9 1 0.29 0.11 -0.28 -0.34 0.21 0.15 0.17 0.03 -0.01 10 1 -0.29 0.11 0.28 0.34 0.21 -0.15 0.17 -0.03 -0.01 11 6 -0.06 -0.03 0.14 0.05 -0.09 0.07 -0.03 0.00 0.02 12 1 0.15 0.15 0.28 -0.08 -0.19 -0.01 0.15 -0.13 -0.05 13 6 0.06 -0.03 -0.14 -0.05 -0.09 -0.07 -0.03 0.00 0.02 14 1 -0.15 0.15 -0.28 0.08 -0.19 0.01 0.15 0.13 -0.05 15 8 0.00 -0.06 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 16 6 0.03 0.03 0.02 -0.01 0.02 -0.05 -0.01 0.00 -0.02 17 8 -0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 -0.03 0.03 -0.02 0.01 0.02 0.05 -0.01 0.00 -0.02 19 8 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 6 0.03 -0.04 0.00 0.03 -0.10 0.12 -0.05 -0.06 -0.01 21 1 0.10 -0.05 0.00 -0.09 -0.23 0.06 -0.19 -0.27 -0.11 22 6 -0.03 -0.04 0.00 -0.03 -0.10 -0.12 -0.05 0.06 -0.01 23 1 -0.10 -0.05 0.00 0.09 -0.23 -0.06 -0.19 0.27 -0.11 31 32 33 A A A Frequencies -- 1069.9971 1105.3758 1113.6045 Red. masses -- 2.1067 2.4825 2.2271 Frc consts -- 1.4211 1.7871 1.6272 IR Inten -- 2.1259 66.1655 82.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 0.01 -0.08 0.07 0.00 0.10 2 6 -0.03 -0.03 -0.08 0.04 -0.03 0.10 -0.03 -0.01 -0.09 3 6 -0.03 0.03 -0.08 -0.04 -0.03 -0.10 0.03 -0.01 0.09 4 6 -0.01 -0.06 0.00 0.01 0.01 0.08 -0.07 0.00 -0.10 5 1 0.03 -0.08 -0.05 0.17 0.10 -0.03 -0.28 -0.07 0.05 6 1 -0.18 0.37 0.06 -0.09 -0.09 0.12 0.20 0.13 -0.19 7 1 0.03 0.08 -0.05 -0.17 0.10 0.03 0.28 -0.07 -0.05 8 1 -0.18 -0.37 0.06 0.09 -0.09 -0.12 -0.20 0.13 0.19 9 1 0.16 0.02 -0.02 -0.18 -0.04 -0.38 0.06 -0.01 0.30 10 1 0.16 -0.02 -0.02 0.18 -0.04 0.38 -0.06 -0.01 -0.30 11 6 0.00 -0.01 0.03 0.01 0.03 0.01 -0.01 -0.02 -0.02 12 1 -0.02 -0.19 -0.09 -0.01 0.18 0.10 0.02 -0.11 -0.08 13 6 0.00 0.01 0.03 -0.01 0.03 -0.01 0.01 -0.02 0.02 14 1 -0.02 0.19 -0.09 0.01 0.18 -0.10 -0.02 -0.11 0.08 15 8 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 -0.06 0.00 16 6 -0.02 -0.01 -0.03 0.11 0.08 -0.06 0.08 0.07 -0.09 17 8 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 18 6 -0.02 0.01 -0.03 -0.11 0.08 0.06 -0.08 0.07 0.09 19 8 0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 20 6 0.04 0.17 0.06 -0.14 -0.05 0.00 -0.06 0.01 0.07 21 1 0.02 0.41 0.16 -0.38 -0.01 0.00 -0.33 0.19 0.12 22 6 0.04 -0.17 0.06 0.14 -0.05 0.00 0.06 0.01 -0.07 23 1 0.02 -0.41 0.16 0.38 -0.01 0.00 0.33 0.19 -0.12 34 35 36 A A A Frequencies -- 1151.6223 1176.5075 1211.0551 Red. masses -- 1.0357 1.1988 1.2489 Frc consts -- 0.8093 0.9777 1.0792 IR Inten -- 0.0068 1.9564 7.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.01 0.02 0.05 -0.03 0.02 2 6 0.01 -0.01 0.00 0.05 0.01 -0.01 -0.07 0.02 0.01 3 6 0.01 0.01 0.00 0.05 -0.01 -0.01 -0.07 -0.02 0.01 4 6 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.05 0.03 0.02 5 1 -0.07 0.13 0.04 0.00 -0.03 0.01 -0.31 0.41 0.16 6 1 -0.04 0.06 0.02 0.15 -0.24 -0.07 0.12 -0.09 -0.06 7 1 -0.07 -0.13 0.04 0.00 0.03 0.01 -0.31 -0.41 0.16 8 1 -0.04 -0.06 0.02 0.15 0.24 -0.07 0.12 0.09 -0.06 9 1 0.02 0.01 -0.34 -0.34 -0.01 -0.18 0.19 -0.03 -0.26 10 1 0.02 -0.01 -0.34 -0.34 0.01 -0.18 0.19 0.03 -0.26 11 6 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.02 -0.03 -0.01 12 1 -0.01 0.45 0.29 0.04 -0.24 -0.14 -0.04 -0.19 -0.12 13 6 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.02 0.03 -0.01 14 1 -0.01 -0.45 0.29 0.04 0.24 -0.14 -0.04 0.19 -0.12 15 8 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.00 0.00 -0.04 0.01 0.02 0.03 0.01 21 1 0.09 0.22 0.11 0.02 0.37 0.18 -0.03 -0.06 -0.04 22 6 -0.01 0.02 0.00 0.00 0.04 0.01 0.02 -0.03 0.01 23 1 0.09 -0.22 0.11 0.02 -0.37 0.18 -0.03 0.06 -0.04 37 38 39 A A A Frequencies -- 1243.0113 1250.5389 1264.7051 Red. masses -- 1.4133 7.7748 1.2376 Frc consts -- 1.2866 7.1636 1.1663 IR Inten -- 15.4463 211.6367 0.1939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 0.01 0.02 0.04 0.01 0.04 2 6 0.01 0.04 0.06 0.03 -0.01 0.00 -0.05 -0.01 -0.02 3 6 0.01 -0.04 0.06 0.03 0.01 0.00 0.05 -0.01 0.02 4 6 0.00 0.01 -0.03 0.01 -0.01 0.02 -0.04 0.01 -0.04 5 1 0.10 -0.05 -0.04 -0.06 0.05 0.03 0.09 -0.34 -0.09 6 1 -0.20 0.27 0.10 0.15 -0.17 -0.07 -0.09 0.33 0.02 7 1 0.10 0.05 -0.04 -0.06 -0.05 0.03 -0.09 -0.34 0.09 8 1 -0.20 -0.27 0.10 0.15 0.17 -0.07 0.09 0.33 -0.02 9 1 0.21 -0.06 -0.19 -0.30 0.01 -0.22 -0.26 -0.01 -0.27 10 1 0.21 0.06 -0.19 -0.30 -0.01 -0.22 0.26 -0.01 0.27 11 6 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 12 1 0.03 -0.22 -0.13 0.02 -0.02 -0.01 0.00 0.05 0.00 13 6 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.02 14 1 0.03 0.22 -0.13 0.02 0.02 -0.01 0.00 0.05 0.00 15 8 0.00 0.00 -0.01 -0.27 0.00 0.11 0.00 0.00 0.00 16 6 0.02 0.00 0.03 0.37 0.18 -0.16 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.04 -0.08 0.02 0.00 0.00 0.00 18 6 0.02 0.00 0.03 0.37 -0.18 -0.16 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.04 0.08 0.02 0.00 0.00 0.00 20 6 -0.07 -0.06 -0.02 -0.16 0.10 0.06 0.04 0.02 0.04 21 1 0.44 0.05 0.06 0.05 0.06 0.06 -0.07 -0.29 -0.09 22 6 -0.07 0.06 -0.02 -0.16 -0.10 0.06 -0.04 0.02 -0.04 23 1 0.44 -0.05 0.06 0.05 -0.06 0.06 0.07 -0.29 0.09 40 41 42 A A A Frequencies -- 1273.0921 1289.0296 1294.4432 Red. masses -- 1.3810 1.4026 1.5284 Frc consts -- 1.3187 1.3731 1.5089 IR Inten -- 3.8384 0.7979 9.3438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 0.04 -0.01 -0.06 -0.01 0.04 0.03 2 6 0.03 -0.02 -0.02 -0.10 0.00 0.00 0.01 -0.02 -0.05 3 6 -0.03 -0.02 0.02 0.10 0.00 0.00 0.01 0.02 -0.05 4 6 0.04 -0.01 0.01 -0.04 -0.01 0.06 -0.01 -0.04 0.03 5 1 -0.03 0.08 0.03 -0.17 0.40 0.09 0.00 -0.03 0.00 6 1 0.03 -0.17 0.00 0.11 -0.20 -0.03 0.20 -0.23 -0.12 7 1 0.03 0.08 -0.03 0.17 0.40 -0.09 0.00 0.03 0.00 8 1 -0.03 -0.17 0.00 -0.11 -0.20 0.03 0.20 0.23 -0.12 9 1 0.38 -0.03 -0.14 -0.37 0.01 0.12 -0.08 0.02 0.01 10 1 -0.38 -0.03 0.14 0.37 0.01 -0.12 -0.08 -0.02 0.01 11 6 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.01 12 1 0.00 0.06 0.00 0.00 -0.01 0.01 0.00 0.06 0.04 13 6 0.00 0.01 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 14 1 0.00 0.06 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 16 6 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.03 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 18 6 0.02 0.00 0.03 0.00 0.00 0.00 -0.03 0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 20 6 0.09 0.05 0.03 0.03 0.03 0.04 -0.06 0.10 0.00 21 1 -0.46 -0.21 -0.13 -0.03 -0.26 -0.08 0.55 -0.22 -0.09 22 6 -0.09 0.05 -0.03 -0.03 0.03 -0.04 -0.06 -0.10 0.00 23 1 0.46 -0.21 0.12 0.03 -0.26 0.08 0.55 0.22 -0.09 43 44 45 A A A Frequencies -- 1333.9059 1346.8548 1356.5988 Red. masses -- 1.5997 1.3084 1.3897 Frc consts -- 1.6770 1.3984 1.5068 IR Inten -- 5.1394 0.3631 0.1675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 0.07 0.02 0.06 -0.05 -0.03 2 6 -0.05 0.01 0.01 -0.01 -0.01 0.03 0.01 0.02 0.09 3 6 0.05 0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.02 -0.09 4 6 0.00 0.01 0.01 0.05 0.07 -0.02 -0.06 -0.05 0.03 5 1 0.04 -0.04 -0.02 0.20 -0.27 -0.09 -0.04 0.06 0.01 6 1 0.01 -0.03 0.00 0.18 -0.28 -0.10 -0.23 0.37 0.13 7 1 -0.04 -0.04 0.02 -0.20 -0.27 0.09 0.04 0.06 -0.01 8 1 -0.01 -0.03 0.00 -0.18 -0.28 0.10 0.23 0.37 -0.13 9 1 -0.29 0.02 -0.05 -0.11 0.01 0.31 0.12 0.03 0.40 10 1 0.29 0.02 0.05 0.11 0.01 -0.31 -0.12 0.03 -0.40 11 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.04 0.00 12 1 0.00 0.01 0.01 -0.01 0.30 0.20 -0.01 0.19 0.16 13 6 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 -0.04 0.00 14 1 0.00 0.01 -0.01 0.01 0.30 -0.20 0.01 0.19 -0.16 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.11 -0.07 -0.06 -0.01 0.02 0.01 0.02 0.01 -0.02 21 1 -0.37 0.48 0.13 -0.01 -0.08 -0.03 -0.17 -0.04 -0.05 22 6 -0.11 -0.07 0.06 0.01 0.02 -0.01 -0.02 0.01 0.02 23 1 0.37 0.48 -0.13 0.01 -0.08 0.03 0.17 -0.04 0.05 46 47 48 A A A Frequencies -- 1369.4270 1399.9332 1415.5415 Red. masses -- 1.4451 1.5831 1.7498 Frc consts -- 1.5967 1.8280 2.0658 IR Inten -- 1.3328 1.8474 1.4162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.02 -0.02 0.07 -0.01 -0.02 0.04 0.00 2 6 -0.07 0.00 -0.04 -0.02 -0.05 0.11 0.00 -0.04 0.09 3 6 -0.07 0.00 -0.04 -0.02 0.05 0.11 0.00 -0.04 -0.09 4 6 -0.01 -0.07 0.02 -0.02 -0.07 -0.01 0.02 0.04 0.00 5 1 0.11 -0.13 -0.06 0.23 -0.26 -0.12 0.12 -0.22 -0.08 6 1 0.24 -0.25 -0.14 0.07 -0.12 -0.02 0.01 -0.07 0.03 7 1 0.11 0.13 -0.06 0.23 0.26 -0.12 -0.12 -0.22 0.08 8 1 0.24 0.25 -0.14 0.07 0.12 -0.02 -0.01 -0.07 -0.03 9 1 0.49 0.00 0.13 0.07 0.03 -0.47 -0.01 -0.04 0.25 10 1 0.49 0.00 0.13 0.07 -0.03 -0.47 0.01 -0.04 -0.25 11 6 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.06 0.13 12 1 -0.01 0.02 0.01 0.00 -0.03 -0.05 0.02 -0.48 -0.23 13 6 0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 0.06 -0.13 14 1 -0.01 -0.02 0.01 0.00 0.03 -0.05 -0.02 -0.48 0.23 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.08 0.01 0.03 0.06 -0.01 0.01 0.02 0.00 21 1 0.04 0.19 0.13 -0.21 -0.17 -0.12 -0.16 -0.12 -0.07 22 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.01 0.02 0.00 23 1 0.04 -0.19 0.13 -0.21 0.17 -0.12 0.16 -0.12 0.07 49 50 51 A A A Frequencies -- 1517.9341 1536.8825 1691.6896 Red. masses -- 1.0779 1.0941 5.7128 Frc consts -- 1.4633 1.5227 9.6326 IR Inten -- 0.9480 2.3539 0.2257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.04 -0.04 0.02 0.01 -0.01 0.00 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 0.04 -0.04 -0.02 -0.04 0.04 0.02 0.01 0.01 0.00 5 1 0.42 0.23 0.13 0.42 0.24 0.14 -0.07 0.00 -0.01 6 1 0.13 0.24 -0.41 0.13 0.24 -0.41 -0.02 0.00 0.05 7 1 -0.42 0.23 -0.13 0.42 -0.24 0.14 -0.07 0.00 -0.01 8 1 -0.13 0.24 0.41 0.13 -0.24 -0.41 -0.02 0.00 0.05 9 1 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.07 -0.29 10 1 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.07 -0.29 11 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.45 0.05 12 1 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.03 -0.12 -0.41 13 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.45 0.05 14 1 0.00 -0.02 0.01 0.00 0.00 -0.01 0.03 0.12 -0.41 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.01 0.01 52 53 54 A A A Frequencies -- 1870.8160 1939.7959 3050.6473 Red. masses -- 13.1284 12.9225 1.0656 Frc consts -- 27.0723 28.6489 5.8427 IR Inten -- 503.2842 130.3720 22.4908 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 0.02 0.03 -0.04 2 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.22 0.61 6 1 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.22 -0.09 -0.15 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.22 -0.61 8 1 0.01 0.01 -0.01 0.02 0.02 -0.01 0.22 -0.09 0.15 9 1 0.03 0.01 0.00 0.03 0.01 0.01 0.00 0.04 0.00 10 1 -0.03 0.01 0.00 0.03 -0.01 0.01 0.00 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 8 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 16 6 -0.28 0.50 0.13 0.24 -0.53 -0.11 0.00 0.00 0.00 17 8 0.15 -0.35 -0.07 -0.14 0.33 0.07 0.00 0.00 0.00 18 6 0.28 0.50 -0.13 0.24 0.53 -0.11 0.00 0.00 0.00 19 8 -0.15 -0.35 0.07 -0.14 -0.33 0.07 0.00 0.00 0.00 20 6 0.03 -0.04 -0.01 -0.04 0.03 0.02 0.00 0.00 0.00 21 1 -0.03 0.04 0.01 0.06 -0.05 0.01 0.00 0.01 -0.02 22 6 -0.03 -0.04 0.01 -0.04 -0.03 0.02 0.00 0.00 0.00 23 1 0.03 0.04 -0.01 0.06 0.05 0.01 0.00 0.01 0.02 55 56 57 A A A Frequencies -- 3063.6360 3072.1469 3084.1538 Red. masses -- 1.0645 1.0851 1.0847 Frc consts -- 5.8865 6.0338 6.0790 IR Inten -- 45.4686 6.4248 11.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.21 0.58 0.00 0.00 0.01 0.00 0.01 -0.03 6 1 -0.26 -0.11 -0.18 -0.02 -0.01 -0.01 0.04 0.02 0.03 7 1 -0.02 0.21 0.58 0.00 0.00 -0.01 0.00 -0.01 -0.03 8 1 -0.26 0.11 -0.18 0.02 -0.01 0.01 0.04 -0.02 0.03 9 1 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.09 0.00 10 1 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 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 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.02 0.05 21 1 0.01 0.02 -0.05 -0.05 -0.27 0.65 0.05 0.27 -0.64 22 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.02 0.05 23 1 0.01 -0.02 -0.05 0.05 -0.27 -0.65 0.05 -0.27 -0.64 58 59 60 A A A Frequencies -- 3097.2035 3115.2631 3116.3096 Red. masses -- 1.1009 1.1003 1.0867 Frc consts -- 6.2220 6.2912 6.2178 IR Inten -- 0.9284 35.3846 37.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 -0.03 -0.01 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 4 6 0.04 -0.01 0.05 -0.03 0.01 -0.05 0.00 0.00 0.00 5 1 -0.02 -0.10 0.25 -0.02 -0.12 0.30 0.00 0.00 -0.02 6 1 0.51 0.22 0.32 0.43 0.19 0.27 0.06 0.02 0.03 7 1 0.02 -0.10 -0.25 -0.02 0.12 0.30 0.00 0.01 0.02 8 1 -0.51 0.22 -0.32 0.43 -0.19 0.27 -0.05 0.02 -0.03 9 1 0.00 -0.06 0.00 0.01 0.30 -0.01 0.01 0.70 -0.02 10 1 0.00 -0.06 0.00 0.01 -0.30 -0.01 -0.01 0.70 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.02 0.00 -0.03 0.06 0.00 0.02 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.02 0.00 0.03 0.06 0.00 0.02 0.04 61 62 63 A A A Frequencies -- 3118.7371 3195.8549 3216.5259 Red. masses -- 1.0900 1.0862 1.1017 Frc consts -- 6.2465 6.5361 6.7159 IR Inten -- 8.5571 3.3242 15.0984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.24 -0.10 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.24 0.10 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.63 -0.02 0.00 -0.05 0.00 0.00 -0.04 0.00 10 1 0.01 -0.63 -0.02 0.00 -0.05 0.00 0.00 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 12 1 0.00 -0.02 0.03 -0.04 -0.39 0.58 -0.04 -0.40 0.58 13 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 14 1 0.00 0.02 0.03 0.04 -0.39 -0.58 -0.04 0.40 0.58 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.06 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.285052019.605722724.26336 X 0.99996 0.00000 -0.00914 Y 0.00000 1.00000 0.00000 Z 0.00914 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06163 0.04289 0.03179 Rotational constants (GHZ): 1.28425 0.89361 0.66247 Zero-point vibrational energy 488956.0 (Joules/Mol) 116.86328 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.17 203.32 228.18 267.26 345.45 (Kelvin) 457.45 542.38 553.10 631.07 752.15 852.44 858.41 898.60 913.59 962.93 998.66 1066.81 1131.54 1165.89 1216.05 1236.58 1260.36 1324.72 1333.63 1383.68 1400.36 1401.52 1445.71 1473.74 1515.20 1539.49 1590.39 1602.23 1656.93 1692.73 1742.44 1788.41 1799.24 1819.63 1831.69 1854.62 1862.41 1919.19 1937.82 1951.84 1970.30 2014.19 2036.65 2183.97 2211.23 2433.96 2691.68 2790.93 4389.20 4407.88 4420.13 4437.40 4456.18 4482.16 4483.67 4487.16 4598.12 4627.86 Zero-point correction= 0.186233 (Hartree/Particle) Thermal correction to Energy= 0.195684 Thermal correction to Enthalpy= 0.196629 Thermal correction to Gibbs Free Energy= 0.151166 Sum of electronic and zero-point Energies= -612.572077 Sum of electronic and thermal Energies= -612.562626 Sum of electronic and thermal Enthalpies= -612.561681 Sum of electronic and thermal Free Energies= -612.607144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.794 38.737 95.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.426 Vibrational 121.016 32.775 23.821 Vibration 1 0.596 1.974 4.531 Vibration 2 0.615 1.912 2.786 Vibration 3 0.621 1.893 2.566 Vibration 4 0.632 1.859 2.270 Vibration 5 0.657 1.779 1.802 Vibration 6 0.704 1.639 1.321 Vibration 7 0.748 1.519 1.051 Vibration 8 0.753 1.503 1.022 Vibration 9 0.799 1.386 0.831 Vibration 10 0.878 1.200 0.604 Vibration 11 0.950 1.048 0.463 Vibration 12 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.294239D-69 -69.531300 -160.101734 Total V=0 0.134890D+17 16.129980 37.140653 Vib (Bot) 0.316518D-83 -83.499602 -192.264938 Vib (Bot) 1 0.357342D+01 0.553085 1.273524 Vib (Bot) 2 0.143841D+01 0.157881 0.363535 Vib (Bot) 3 0.127527D+01 0.105601 0.243155 Vib (Bot) 4 0.107909D+01 0.033058 0.076118 Vib (Bot) 5 0.816637D+00 -0.087971 -0.202560 Vib (Bot) 6 0.591975D+00 -0.227697 -0.524291 Vib (Bot) 7 0.480638D+00 -0.318182 -0.732641 Vib (Bot) 8 0.468873D+00 -0.328945 -0.757423 Vib (Bot) 9 0.394560D+00 -0.403887 -0.929985 Vib (Bot) 10 0.307979D+00 -0.511479 -1.177723 Vib (Bot) 11 0.253975D+00 -0.595208 -1.370518 Vib (Bot) 12 0.251144D+00 -0.600077 -1.381728 Vib (V=0) 0.145104D+03 2.161678 4.977448 Vib (V=0) 1 0.410823D+01 0.613655 1.412993 Vib (V=0) 2 0.202283D+01 0.305959 0.704497 Vib (V=0) 3 0.186978D+01 0.271791 0.625822 Vib (V=0) 4 0.168930D+01 0.227707 0.524314 Vib (V=0) 5 0.145755D+01 0.163623 0.376755 Vib (V=0) 6 0.127488D+01 0.105468 0.242850 Vib (V=0) 7 0.119355D+01 0.076841 0.176933 Vib (V=0) 8 0.118545D+01 0.073883 0.170123 Vib (V=0) 9 0.113693D+01 0.055733 0.128330 Vib (V=0) 10 0.108724D+01 0.036326 0.083643 Vib (V=0) 11 0.106081D+01 0.025636 0.059029 Vib (V=0) 12 0.105953D+01 0.025113 0.057825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.995374D+06 5.997986 13.810874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001267 -0.000001182 0.000000716 2 6 -0.000002035 0.000000867 -0.000001359 3 6 -0.000001734 -0.000000260 -0.000001502 4 6 0.000002123 0.000000826 0.000001054 5 1 0.000000937 -0.000000297 0.000001201 6 1 -0.000000169 -0.000000261 0.000001635 7 1 0.000000808 0.000000316 0.000001231 8 1 -0.000000545 0.000000394 0.000001387 9 1 0.000000076 0.000000808 0.000000285 10 1 0.000000063 -0.000000889 0.000000326 11 6 -0.000000986 0.000001965 0.000001482 12 1 -0.000001330 0.000000324 -0.000000278 13 6 -0.000000997 -0.000002336 0.000001314 14 1 -0.000001336 -0.000000044 -0.000000092 15 8 0.000000714 0.000000193 -0.000002324 16 6 0.000001801 -0.000001171 0.000000523 17 8 0.000000410 -0.000001095 -0.000002805 18 6 0.000000083 0.000001887 -0.000004687 19 8 0.000000924 0.000000294 -0.000000778 20 6 -0.000001530 0.000003847 0.000000922 21 1 0.000001306 -0.000000475 -0.000000333 22 6 -0.000000776 -0.000004023 0.000002260 23 1 0.000000928 0.000000311 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004687 RMS 0.000001436 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 --- 0.00088 0.00372 0.00521 0.00958 0.01002 Eigenvalues --- 0.01259 0.01876 0.02409 0.03977 0.04108 Eigenvalues --- 0.04539 0.04642 0.04671 0.04802 0.04938 Eigenvalues --- 0.04975 0.05100 0.05232 0.05732 0.05977 Eigenvalues --- 0.06123 0.06514 0.07998 0.09338 0.10240 Eigenvalues --- 0.11447 0.12496 0.13129 0.13289 0.13950 Eigenvalues --- 0.17125 0.17570 0.19597 0.21355 0.23334 Eigenvalues --- 0.24623 0.26583 0.28075 0.30474 0.33367 Eigenvalues --- 0.36368 0.36673 0.46038 0.46567 0.52874 Eigenvalues --- 0.52948 0.54544 0.55805 0.63686 0.70993 Eigenvalues --- 0.74797 0.75721 0.76355 0.78242 0.83128 Eigenvalues --- 0.84985 0.90036 0.91510 0.91536 0.95437 Eigenvalues --- 1.43309 1.78920 1.90433 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000000 0.000006 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.46076 0.00000 0.00000 0.00001 0.00001 4.46077 Y1 1.47075 0.00000 0.00000 -0.00001 -0.00001 1.47075 Z1 -1.09978 0.00000 0.00000 0.00000 -0.00001 -1.09978 X2 2.00495 0.00000 0.00000 -0.00001 0.00000 2.00495 Y2 2.45156 0.00000 0.00000 0.00000 0.00000 2.45156 Z2 0.18259 0.00000 0.00000 -0.00003 -0.00003 0.18256 X3 2.00496 0.00000 0.00000 -0.00001 -0.00001 2.00495 Y3 -2.45157 0.00000 0.00000 0.00000 0.00000 -2.45157 Z3 0.18258 0.00000 0.00000 -0.00003 -0.00003 0.18255 X4 4.46076 0.00000 0.00000 0.00001 0.00001 4.46077 Y4 -1.47075 0.00000 0.00000 0.00000 0.00000 -1.47075 Z4 -1.09978 0.00000 0.00000 0.00001 0.00000 -1.09978 X5 4.57628 0.00000 0.00000 0.00006 0.00005 4.57634 Y5 2.21271 0.00000 0.00000 0.00000 0.00000 2.21271 Z5 -3.03166 0.00000 0.00000 0.00001 0.00000 -3.03166 X6 6.09733 0.00000 0.00000 -0.00001 -0.00001 6.09732 Y6 2.20681 0.00000 0.00000 -0.00001 -0.00001 2.20680 Z6 -0.07250 0.00000 0.00000 0.00005 0.00003 -0.07247 X7 4.57628 0.00000 0.00000 0.00006 0.00005 4.57634 Y7 -2.21270 0.00000 0.00000 -0.00001 -0.00001 -2.21270 Z7 -3.03167 0.00000 0.00000 0.00001 0.00001 -3.03166 X8 6.09733 0.00000 0.00000 -0.00002 -0.00001 6.09732 Y8 -2.20681 0.00000 0.00000 0.00001 0.00001 -2.20680 Z8 -0.07251 0.00000 0.00000 0.00005 0.00004 -0.07247 X9 1.95558 0.00000 0.00000 -0.00001 0.00000 1.95557 Y9 -4.51483 0.00000 0.00000 0.00000 0.00000 -4.51483 Z9 0.24578 0.00000 0.00000 -0.00003 -0.00003 0.24575 X10 1.95557 0.00000 0.00000 0.00000 0.00001 1.95557 Y10 4.51483 0.00000 0.00000 0.00000 0.00000 4.51483 Z10 0.24579 0.00000 0.00000 -0.00003 -0.00003 0.24576 X11 1.82288 0.00000 0.00000 -0.00004 -0.00002 1.82286 Y11 -1.26542 0.00000 0.00000 0.00000 0.00000 -1.26542 Z11 2.77811 0.00000 0.00000 -0.00003 -0.00003 2.77809 X12 1.70787 0.00000 0.00000 -0.00009 -0.00007 1.70780 Y12 -2.41585 0.00000 0.00000 0.00000 0.00000 -2.41584 Z12 4.47419 0.00000 0.00000 -0.00003 -0.00003 4.47416 X13 1.82288 0.00000 0.00000 -0.00003 -0.00002 1.82286 Y13 1.26541 0.00000 0.00000 0.00000 0.00000 1.26541 Z13 2.77812 0.00000 0.00000 -0.00003 -0.00003 2.77809 X14 1.70786 0.00000 0.00000 -0.00008 -0.00006 1.70780 Y14 2.41583 0.00000 0.00000 0.00000 0.00000 2.41583 Z14 4.47420 0.00000 0.00000 -0.00004 -0.00003 4.47417 X15 -4.16633 0.00000 0.00000 0.00002 0.00002 -4.16630 Y15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z15 0.21364 0.00000 0.00000 0.00002 0.00004 0.21368 X16 -2.79538 0.00000 0.00000 0.00002 0.00002 -2.79536 Y16 2.17078 0.00000 0.00000 0.00000 0.00000 2.17077 Z16 -0.34225 0.00000 0.00000 0.00003 0.00004 -0.34221 X17 -3.63426 0.00000 0.00000 0.00003 0.00003 -3.63423 Y17 4.23470 0.00000 0.00000 -0.00001 -0.00001 4.23469 Z17 0.05528 0.00000 0.00000 0.00006 0.00007 0.05535 X18 -2.79538 0.00000 0.00000 0.00001 0.00001 -2.79536 Y18 -2.17077 0.00000 0.00000 0.00000 0.00000 -2.17077 Z18 -0.34223 0.00000 0.00000 0.00000 0.00001 -0.34221 X19 -3.63427 0.00000 0.00000 0.00004 0.00004 -3.63423 Y19 -4.23469 0.00000 0.00000 0.00000 0.00000 -4.23469 Z19 0.05527 0.00000 0.00000 0.00006 0.00008 0.05534 X20 -0.23991 0.00000 0.00000 -0.00001 -0.00001 -0.23992 Y20 1.45444 0.00000 0.00000 0.00001 0.00001 1.45445 Z20 -1.44600 0.00000 0.00000 -0.00002 -0.00001 -1.44602 X21 -0.11741 0.00000 0.00000 -0.00002 -0.00003 -0.11744 Y21 2.26275 0.00000 0.00000 0.00000 0.00000 2.26276 Z21 -3.34865 0.00000 0.00000 -0.00002 -0.00002 -3.34867 X22 -0.23991 0.00000 0.00000 -0.00001 -0.00001 -0.23992 Y22 -1.45444 0.00000 0.00000 0.00000 0.00000 -1.45445 Z22 -1.44600 0.00000 0.00000 -0.00003 -0.00002 -1.44602 X23 -0.11742 0.00000 0.00000 -0.00001 -0.00002 -0.11744 Y23 -2.26276 0.00000 0.00000 0.00001 0.00001 -2.26275 Z23 -3.34865 0.00000 0.00000 -0.00003 -0.00002 -3.34867 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-7.110348D-11 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 1 hours 13 minutes 16.9 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 07:45:18 2014.