Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\Endo\Endo_Product_ B3LYP_Freq.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 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=-5,116=1,140=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; ----------------------- Endo_Product_B3LYP_Freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03984 -1.29366 0.09246 C 0.90211 -0.65977 1.46072 C 0.90211 0.65975 1.46072 C 1.03984 1.29364 0.09246 C -0.11859 0.76743 -0.79355 C -1.45781 1.15066 -0.19159 O -2.1685 0.00002 0.09102 C -1.45781 -1.15063 -0.19151 C -0.1186 -0.76744 -0.79354 C 2.35899 -0.78058 -0.54464 C 2.35899 0.78057 -0.54463 H 1.00869 -2.37226 0.13135 H 0.81516 -1.2613 2.34254 H 0.81515 1.26128 2.34254 H 1.00869 2.37224 0.13135 H -0.04642 1.1898 -1.78687 O -1.88662 2.23517 0.04196 O -1.8867 -2.23514 0.04193 H -0.04646 -1.18984 -1.78685 H 2.44709 -1.16403 -1.55477 H 3.19557 -1.15841 0.02739 H 2.44711 1.16403 -1.55476 H 3.19557 1.15839 0.02741 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 1.039840 -1.293657 0.092464 2 6 0 0.902113 -0.659772 1.460719 3 6 0 0.902106 0.659754 1.460718 4 6 0 1.039842 1.293641 0.092463 5 6 0 -0.118586 0.767427 -0.793553 6 6 0 -1.457814 1.150656 -0.191595 7 8 0 -2.168504 0.000018 0.091020 8 6 0 -1.457808 -1.150635 -0.191513 9 6 0 -0.118600 -0.767444 -0.793538 10 6 0 2.358989 -0.780581 -0.544639 11 6 0 2.358995 0.780567 -0.544631 12 1 0 1.008685 -2.372260 0.131353 13 1 0 0.815162 -1.261297 2.342539 14 1 0 0.815152 1.261279 2.342538 15 1 0 1.008687 2.372244 0.131353 16 1 0 -0.046421 1.189804 -1.786870 17 8 0 -1.886623 2.235168 0.041962 18 8 0 -1.886697 -2.235140 0.041928 19 1 0 -0.046465 -1.189844 -1.786847 20 1 0 2.447095 -1.164033 -1.554767 21 1 0 3.195565 -1.158414 0.027394 22 1 0 2.447108 1.164027 -1.554756 23 1 0 3.195569 1.158391 0.027410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514233 0.000000 3 C 2.388914 1.319527 0.000000 4 C 2.587299 2.388916 1.514234 0.000000 5 C 2.524885 2.856654 2.476922 1.550445 0.000000 6 C 3.506227 3.402506 2.922386 2.517820 1.517482 7 O 3.459345 3.426382 3.426364 3.459327 2.360837 8 C 2.517805 2.922336 3.402436 3.506192 2.415560 9 C 1.550445 2.476918 2.856642 2.524887 1.534871 10 C 1.552192 2.481641 2.866798 2.539379 2.932007 11 C 2.539383 2.866794 2.481642 1.552191 2.490088 12 H 1.079753 2.170527 3.312353 3.666240 3.461767 13 H 2.261497 1.070980 2.115562 3.411895 3.850023 14 H 3.411894 2.115562 1.070980 2.261497 3.309203 15 H 3.666240 3.312355 2.170528 1.079753 2.168324 16 H 3.298399 3.855838 3.424541 2.173163 1.081798 17 O 4.584686 4.262699 3.503114 3.074609 2.445057 18 O 3.074665 3.503173 4.262723 4.584701 3.583247 19 H 2.173164 3.424538 3.855837 3.298419 2.196075 20 H 2.170378 3.425552 3.847902 3.276262 3.300410 21 H 2.160943 2.750088 3.258851 3.265571 3.920002 22 H 3.276271 3.847901 3.425552 2.170376 2.705459 23 H 3.265569 3.258839 2.750089 2.160946 3.436635 6 7 8 9 10 6 C 0.000000 7 O 1.381636 0.000000 8 C 2.301290 1.381636 0.000000 9 C 2.415561 2.360836 1.517481 0.000000 10 C 4.292121 4.638059 3.850919 2.490094 0.000000 11 C 3.850926 4.638055 4.292111 2.932024 1.561149 12 H 4.312638 3.965333 2.771317 2.168324 2.194020 13 H 4.172022 3.944936 3.405886 3.309196 3.309121 14 H 3.405942 3.944910 4.171940 3.850010 3.858551 15 H 2.771317 3.965302 4.312599 3.461768 3.495796 16 H 2.130368 3.073320 3.164622 2.196073 3.348366 17 O 1.189366 2.253388 3.420826 3.583245 5.240617 18 O 3.420831 2.253389 1.189367 2.445057 4.526108 19 H 3.164597 3.073306 2.130380 1.081798 2.738026 20 H 4.739656 5.036604 4.136050 2.705465 1.084047 21 H 5.199394 5.488101 4.658526 3.436637 1.081591 22 H 4.136038 5.036603 4.739669 3.300438 2.193081 23 H 4.658540 5.488092 5.199370 3.920014 2.187857 11 12 13 14 15 11 C 0.000000 12 H 3.495799 0.000000 13 H 3.858546 2.482143 0.000000 14 H 3.309120 4.257863 2.522575 0.000000 15 H 2.194019 4.744504 4.257865 2.482144 0.000000 16 H 2.738002 4.181044 4.878754 4.218936 2.488170 17 O 4.526060 5.442352 4.981723 3.679769 2.899931 18 O 5.240653 2.900007 3.679841 4.981741 5.442355 19 H 3.348411 2.488160 4.218926 4.878750 4.181065 20 H 2.193082 2.524250 4.226306 4.871793 4.173401 21 H 2.187855 2.503332 3.322168 4.108670 4.154370 22 H 1.084047 4.173410 4.871791 4.226303 2.524244 23 H 1.081591 4.154367 4.108655 3.322167 2.503338 16 17 18 19 20 16 H 0.000000 17 O 2.797097 0.000000 18 O 4.296669 4.470308 0.000000 19 H 2.379648 4.296676 2.797055 0.000000 20 H 3.436865 5.734564 4.741145 2.504469 0.000000 21 H 4.395015 6.111076 5.195088 3.715268 1.750278 22 H 2.504442 4.741105 5.734597 3.436929 2.328060 23 H 3.715252 5.195030 6.111113 4.395056 2.908118 21 22 23 21 H 0.000000 22 H 2.908112 0.000000 23 H 2.316805 1.750278 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 1.039840 -1.293657 0.092464 2 6 0 0.902113 -0.659772 1.460719 3 6 0 0.902106 0.659754 1.460718 4 6 0 1.039842 1.293641 0.092463 5 6 0 -0.118586 0.767427 -0.793553 6 6 0 -1.457814 1.150656 -0.191595 7 8 0 -2.168504 0.000018 0.091020 8 6 0 -1.457808 -1.150635 -0.191513 9 6 0 -0.118600 -0.767444 -0.793538 10 6 0 2.358989 -0.780581 -0.544639 11 6 0 2.358995 0.780567 -0.544631 12 1 0 1.008685 -2.372260 0.131353 13 1 0 0.815162 -1.261297 2.342539 14 1 0 0.815152 1.261279 2.342538 15 1 0 1.008687 2.372244 0.131353 16 1 0 -0.046421 1.189804 -1.786870 17 8 0 -1.886623 2.235168 0.041962 18 8 0 -1.886697 -2.235140 0.041928 19 1 0 -0.046464 -1.189844 -1.786847 20 1 0 2.447095 -1.164033 -1.554767 21 1 0 3.195565 -1.158414 0.027394 22 1 0 2.447108 1.164027 -1.554756 23 1 0 3.195569 1.158391 0.027410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929337 0.9165325 0.6755217 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 836.2192690749 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= 7.97D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.755592875 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0085 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. 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= 1.06D+02 4.85D+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= 2.12D+01 7.64D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-01 1.17D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-03 1.09D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-06 2.49D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D-09 7.67D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-12 2.11D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 94.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21689 -19.15833 -19.15832 -10.33277 -10.33275 Alpha occ. eigenvalues -- -10.22391 -10.22370 -10.21523 -10.21520 -10.20038 Alpha occ. eigenvalues -- -10.20020 -10.19510 -10.19412 -1.14124 -1.07635 Alpha occ. eigenvalues -- -1.03745 -0.89734 -0.79607 -0.78393 -0.76317 Alpha occ. eigenvalues -- -0.69176 -0.63932 -0.63486 -0.61078 -0.57390 Alpha occ. eigenvalues -- -0.54525 -0.51496 -0.50637 -0.48263 -0.46995 Alpha occ. eigenvalues -- -0.46535 -0.43966 -0.43902 -0.43424 -0.42278 Alpha occ. eigenvalues -- -0.41059 -0.40713 -0.39690 -0.37750 -0.37372 Alpha occ. eigenvalues -- -0.34100 -0.33509 -0.32878 -0.31686 -0.30133 Alpha occ. eigenvalues -- -0.27489 -0.26938 Alpha virt. eigenvalues -- -0.02343 -0.00011 0.00317 0.06779 0.10002 Alpha virt. eigenvalues -- 0.11264 0.12621 0.13212 0.14887 0.15422 Alpha virt. eigenvalues -- 0.15498 0.16602 0.17031 0.18192 0.18998 Alpha virt. eigenvalues -- 0.19499 0.20902 0.21596 0.22763 0.25042 Alpha virt. eigenvalues -- 0.26906 0.27547 0.32180 0.32285 0.34741 Alpha virt. eigenvalues -- 0.38473 0.40894 0.41340 0.43979 0.47419 Alpha virt. eigenvalues -- 0.49074 0.51703 0.54430 0.55052 0.56433 Alpha virt. eigenvalues -- 0.57779 0.59596 0.59860 0.61148 0.61822 Alpha virt. eigenvalues -- 0.62090 0.65825 0.65926 0.66358 0.67739 Alpha virt. eigenvalues -- 0.68842 0.71424 0.72333 0.72979 0.77579 Alpha virt. eigenvalues -- 0.78691 0.79977 0.81461 0.82119 0.83796 Alpha virt. eigenvalues -- 0.83950 0.84213 0.84987 0.86450 0.86888 Alpha virt. eigenvalues -- 0.87431 0.87967 0.91019 0.92622 0.94333 Alpha virt. eigenvalues -- 0.94439 0.96977 0.97129 0.99260 0.99600 Alpha virt. eigenvalues -- 1.01515 1.04184 1.05463 1.09206 1.09967 Alpha virt. eigenvalues -- 1.16069 1.19066 1.20578 1.23680 1.24274 Alpha virt. eigenvalues -- 1.26683 1.33580 1.34619 1.39726 1.40586 Alpha virt. eigenvalues -- 1.43361 1.51469 1.54719 1.56436 1.60887 Alpha virt. eigenvalues -- 1.63504 1.65214 1.68157 1.69316 1.70814 Alpha virt. eigenvalues -- 1.71267 1.71772 1.73828 1.74753 1.75335 Alpha virt. eigenvalues -- 1.76531 1.77873 1.80318 1.80595 1.82636 Alpha virt. eigenvalues -- 1.85664 1.86447 1.87903 1.91664 1.91761 Alpha virt. eigenvalues -- 1.95095 1.97544 1.99277 1.99515 2.00580 Alpha virt. eigenvalues -- 2.03157 2.03931 2.06905 2.10456 2.12811 Alpha virt. eigenvalues -- 2.13800 2.16877 2.23969 2.25051 2.25086 Alpha virt. eigenvalues -- 2.27679 2.28468 2.36780 2.38922 2.41392 Alpha virt. eigenvalues -- 2.44020 2.44510 2.44729 2.48022 2.50823 Alpha virt. eigenvalues -- 2.53822 2.57160 2.62067 2.62738 2.64975 Alpha virt. eigenvalues -- 2.65358 2.70737 2.71698 2.72371 2.74833 Alpha virt. eigenvalues -- 2.76219 2.82928 2.83649 2.86032 2.88537 Alpha virt. eigenvalues -- 2.95769 2.99202 3.01996 3.16060 3.24382 Alpha virt. eigenvalues -- 4.03709 4.10040 4.15356 4.21257 4.30746 Alpha virt. eigenvalues -- 4.39288 4.45828 4.45849 4.55898 4.60246 Alpha virt. eigenvalues -- 4.61877 4.89764 4.95302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925181 0.386852 -0.049415 -0.001802 -0.036395 0.001136 2 C 0.386852 4.947883 0.666584 -0.049413 -0.033936 0.002051 3 C -0.049415 0.666584 4.947877 0.386851 -0.033959 0.000287 4 C -0.001802 -0.049413 0.386851 4.925178 0.344806 -0.028874 5 C -0.036395 -0.033936 -0.033959 0.344806 5.434827 0.298189 6 C 0.001136 0.002051 0.000287 -0.028874 0.298189 4.340520 7 O -0.000073 -0.000283 -0.000282 -0.000074 -0.097546 0.221952 8 C -0.028874 0.000288 0.002052 0.001135 -0.043249 -0.018055 9 C 0.344804 -0.033960 -0.033935 -0.036396 0.250315 -0.043248 10 C 0.373495 -0.036737 -0.030178 -0.036985 -0.024378 -0.000046 11 C -0.036985 -0.030177 -0.036738 0.373497 -0.041709 0.004261 12 H 0.373992 -0.035344 0.006708 -0.000137 0.006084 -0.000068 13 H -0.044315 0.373564 -0.047321 0.005846 -0.000172 -0.000025 14 H 0.005846 -0.047322 0.373564 -0.044314 0.003408 0.000944 15 H -0.000136 0.006707 -0.035343 0.373992 -0.043963 -0.003167 16 H 0.001696 0.001094 0.004740 -0.024518 0.347642 -0.024944 17 O -0.000009 -0.000056 -0.001218 0.000995 -0.078103 0.613787 18 O 0.000995 -0.001218 -0.000056 -0.000009 0.003217 -0.000012 19 H -0.024518 0.004740 0.001094 0.001696 -0.027473 0.003367 20 H -0.034512 0.005004 0.000995 0.000930 0.001344 -0.000015 21 H -0.031131 -0.003747 0.001983 0.001261 0.000368 0.000010 22 H 0.000930 0.000995 0.005004 -0.034512 -0.005802 0.000110 23 H 0.001260 0.001983 -0.003747 -0.031132 0.005071 -0.000117 7 8 9 10 11 12 1 C -0.000073 -0.028874 0.344804 0.373495 -0.036985 0.373992 2 C -0.000283 0.000288 -0.033960 -0.036737 -0.030177 -0.035344 3 C -0.000282 0.002052 -0.033935 -0.030178 -0.036738 0.006708 4 C -0.000074 0.001135 -0.036396 -0.036985 0.373497 -0.000137 5 C -0.097546 -0.043249 0.250315 -0.024378 -0.041709 0.006084 6 C 0.221952 -0.018055 -0.043248 -0.000046 0.004261 -0.000068 7 O 8.320620 0.221951 -0.097549 -0.000108 -0.000108 0.000163 8 C 0.221951 4.340509 0.298193 0.004260 -0.000046 -0.003167 9 C -0.097549 0.298193 5.434811 -0.041708 -0.024377 -0.043964 10 C -0.000108 0.004260 -0.041708 5.069207 0.353457 -0.034842 11 C -0.000108 -0.000046 -0.024377 0.353457 5.069206 0.005103 12 H 0.000163 -0.003167 -0.043964 -0.034842 0.005103 0.578845 13 H -0.000028 0.000944 0.003408 0.003215 -0.000149 -0.005716 14 H -0.000028 -0.000025 -0.000171 -0.000149 0.003215 -0.000131 15 H 0.000163 -0.000068 0.006083 0.005103 -0.034842 -0.000002 16 H 0.001772 0.003368 -0.027472 0.000231 -0.005773 -0.000160 17 O -0.065030 -0.000012 0.003217 -0.000005 0.000081 0.000001 18 O -0.065029 0.613788 -0.078100 0.000081 -0.000005 0.005253 19 H 0.001772 -0.024946 0.347648 -0.005772 0.000231 -0.002385 20 H 0.000001 0.000110 -0.005802 0.363844 -0.032311 -0.001786 21 H 0.000001 -0.000117 0.005071 0.372795 -0.030057 -0.002279 22 H 0.000001 -0.000015 0.001344 -0.032312 0.363844 -0.000150 23 H 0.000001 0.000010 0.000368 -0.030057 0.372795 -0.000132 13 14 15 16 17 18 1 C -0.044315 0.005846 -0.000136 0.001696 -0.000009 0.000995 2 C 0.373564 -0.047322 0.006707 0.001094 -0.000056 -0.001218 3 C -0.047321 0.373564 -0.035343 0.004740 -0.001218 -0.000056 4 C 0.005846 -0.044314 0.373992 -0.024518 0.000995 -0.000009 5 C -0.000172 0.003408 -0.043963 0.347642 -0.078103 0.003217 6 C -0.000025 0.000944 -0.003167 -0.024944 0.613787 -0.000012 7 O -0.000028 -0.000028 0.000163 0.001772 -0.065030 -0.065029 8 C 0.000944 -0.000025 -0.000068 0.003368 -0.000012 0.613788 9 C 0.003408 -0.000171 0.006083 -0.027472 0.003217 -0.078100 10 C 0.003215 -0.000149 0.005103 0.000231 -0.000005 0.000081 11 C -0.000149 0.003215 -0.034842 -0.005773 0.000081 -0.000005 12 H -0.005716 -0.000131 -0.000002 -0.000160 0.000001 0.005253 13 H 0.571026 -0.007169 -0.000131 0.000021 0.000000 -0.000129 14 H -0.007169 0.571026 -0.005716 -0.000180 -0.000129 0.000000 15 H -0.000131 -0.005716 0.578842 -0.002385 0.005254 0.000001 16 H 0.000021 -0.000180 -0.002385 0.548026 -0.000709 -0.000046 17 O 0.000000 -0.000129 0.005254 -0.000709 7.953809 -0.000028 18 O -0.000129 0.000000 0.000001 -0.000046 -0.000028 7.953812 19 H -0.000180 0.000021 -0.000160 -0.005441 -0.000046 -0.000710 20 H -0.000174 0.000020 -0.000150 -0.000421 0.000000 0.000000 21 H 0.000504 -0.000015 -0.000132 0.000012 0.000000 0.000000 22 H 0.000020 -0.000174 -0.001786 0.004827 0.000000 0.000000 23 H -0.000015 0.000504 -0.002279 0.000036 0.000000 0.000000 19 20 21 22 23 1 C -0.024518 -0.034512 -0.031131 0.000930 0.001260 2 C 0.004740 0.005004 -0.003747 0.000995 0.001983 3 C 0.001094 0.000995 0.001983 0.005004 -0.003747 4 C 0.001696 0.000930 0.001261 -0.034512 -0.031132 5 C -0.027473 0.001344 0.000368 -0.005802 0.005071 6 C 0.003367 -0.000015 0.000010 0.000110 -0.000117 7 O 0.001772 0.000001 0.000001 0.000001 0.000001 8 C -0.024946 0.000110 -0.000117 -0.000015 0.000010 9 C 0.347648 -0.005802 0.005071 0.001344 0.000368 10 C -0.005772 0.363844 0.372795 -0.032312 -0.030057 11 C 0.000231 -0.032311 -0.030057 0.363844 0.372795 12 H -0.002385 -0.001786 -0.002279 -0.000150 -0.000132 13 H -0.000180 -0.000174 0.000504 0.000020 -0.000015 14 H 0.000021 0.000020 -0.000015 -0.000174 0.000504 15 H -0.000160 -0.000150 -0.000132 -0.001786 -0.002279 16 H -0.005441 -0.000421 0.000012 0.004827 0.000036 17 O -0.000046 0.000000 0.000000 0.000000 0.000000 18 O -0.000710 0.000000 0.000000 0.000000 0.000000 19 H 0.548021 0.004827 0.000036 -0.000421 0.000012 20 H 0.004827 0.595869 -0.035018 -0.008358 0.004210 21 H 0.000036 -0.035018 0.571589 0.004210 -0.009815 22 H -0.000421 -0.008358 0.004210 0.595868 -0.035018 23 H 0.000012 0.004210 -0.009815 -0.035018 0.571588 Mulliken charges: 1 1 C -0.128023 2 C -0.125553 3 C -0.125548 4 C -0.128020 5 C -0.228586 6 C 0.631957 7 O -0.442259 8 C 0.631966 9 C -0.228582 10 C -0.272411 11 C -0.272411 12 H 0.154113 13 H 0.146975 14 H 0.146975 15 H 0.154114 16 H 0.178584 17 O -0.431800 18 O -0.431805 19 H 0.178587 20 H 0.141394 21 H 0.154469 22 H 0.141394 23 H 0.154470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026091 2 C 0.021421 3 C 0.021427 4 C 0.026094 5 C -0.050002 6 C 0.631957 7 O -0.442259 8 C 0.631966 9 C -0.049994 10 C 0.023452 11 C 0.023453 17 O -0.431800 18 O -0.431805 APT charges: 1 1 C 0.119830 2 C -0.045594 3 C -0.045587 4 C 0.119828 5 C -0.080052 6 C 1.127873 7 O -0.888904 8 C 1.127885 9 C -0.080051 10 C 0.087617 11 C 0.087616 12 H -0.021577 13 H 0.029089 14 H 0.029088 15 H -0.021574 16 H -0.003875 17 O -0.698629 18 O -0.698634 19 H -0.003877 20 H -0.036429 21 H -0.033807 22 H -0.036429 23 H -0.033807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098253 2 C -0.016505 3 C -0.016499 4 C 0.098254 5 C -0.083927 6 C 1.127873 7 O -0.888904 8 C 1.127885 9 C -0.083928 10 C 0.017381 11 C 0.017381 17 O -0.698629 18 O -0.698634 Electronic spatial extent (au): = 1827.9615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6424 Y= 0.0000 Z= -1.4744 Tot= 4.8709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.2795 YY= -82.5119 ZZ= -68.6137 XY= -0.0002 XZ= 2.2450 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4778 YY= -4.7102 ZZ= 9.1880 XY= -0.0002 XZ= 2.2450 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7343 YYY= -0.0004 ZZZ= 0.3285 XYY= 22.7544 XXY= 0.0012 XXZ= -5.4244 XZZ= -7.7700 YZZ= 0.0000 YYZ= 0.1200 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7775 YYYY= -835.2452 ZZZZ= -326.6669 XXXY= -0.0025 XXXZ= 9.8652 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.1505 ZZZY= 0.0004 XXYY= -373.1743 XXZZ= -255.6407 YYZZ= -173.5282 XXYZ= -0.0010 YYXZ= 6.1605 ZZXY= 0.0001 N-N= 8.362192690749D+02 E-N=-3.100055963223D+03 KE= 6.076024942353D+02 Exact polarizability: 92.152 0.000 109.018 -3.296 0.000 81.432 Approx polarizability: 125.715 0.001 186.547 -5.403 0.001 124.565 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 --- -102.9036 -62.8944 -58.7226 -54.3339 0.0004 0.0011 Low frequencies --- 0.0012 104.6565 113.0345 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.0017689 17.0044285 12.3359839 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 -- -83.1905 104.2856 112.9076 Red. masses -- 3.2994 14.2048 2.3673 Frc consts -- 0.0135 0.0910 0.0178 IR Inten -- 0.2174 4.6803 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.08 0.02 0.00 0.04 0.02 0.02 0.07 2 6 -0.05 0.11 0.04 0.10 0.00 0.05 0.04 0.09 0.04 3 6 0.05 0.11 -0.04 0.10 0.00 0.05 -0.04 0.09 -0.04 4 6 0.04 0.03 -0.08 0.02 0.00 0.04 -0.02 0.02 -0.07 5 6 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 -0.05 6 6 0.01 -0.02 0.07 0.00 0.01 0.05 0.03 -0.04 0.00 7 8 0.00 -0.03 0.00 0.23 0.00 0.58 0.00 -0.02 0.00 8 6 -0.01 -0.02 -0.07 0.00 -0.01 0.05 -0.03 -0.04 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 0.05 10 6 0.03 -0.05 0.15 -0.01 0.00 -0.02 -0.06 0.02 -0.11 11 6 -0.03 -0.05 -0.15 -0.01 0.00 -0.02 0.06 0.02 0.11 12 1 -0.07 0.03 0.15 0.02 0.00 0.04 0.06 0.02 0.13 13 1 -0.09 0.18 0.08 0.18 0.00 0.06 0.07 0.14 0.07 14 1 0.09 0.18 -0.08 0.18 0.00 0.06 -0.07 0.14 -0.07 15 1 0.07 0.03 -0.15 0.02 0.00 0.04 -0.06 0.02 -0.13 16 1 -0.09 -0.01 -0.01 0.00 0.01 0.06 -0.03 -0.12 -0.07 17 8 0.03 -0.04 0.18 -0.20 0.03 -0.43 0.09 -0.03 0.08 18 8 -0.03 -0.04 -0.18 -0.20 -0.03 -0.43 -0.09 -0.03 -0.08 19 1 0.09 -0.01 0.01 0.00 -0.01 0.06 0.03 -0.12 0.07 20 1 0.21 -0.26 0.24 -0.07 0.00 -0.02 -0.35 0.18 -0.19 21 1 -0.06 0.10 0.37 0.02 0.00 -0.07 0.06 -0.14 -0.39 22 1 -0.21 -0.26 -0.24 -0.07 0.00 -0.02 0.35 0.18 0.19 23 1 0.06 0.10 -0.37 0.02 0.00 -0.07 -0.06 -0.14 0.39 4 5 6 A A A Frequencies -- 137.2794 193.1785 301.4202 Red. masses -- 4.9110 3.6821 3.0055 Frc consts -- 0.0545 0.0810 0.1609 IR Inten -- 3.1162 2.1492 3.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.09 0.10 -0.02 -0.02 0.02 0.00 -0.09 2 6 0.23 0.00 0.10 0.06 -0.07 -0.01 0.08 0.00 -0.09 3 6 0.23 0.00 0.10 -0.06 -0.07 0.01 0.08 0.00 -0.09 4 6 0.05 0.00 0.09 -0.10 -0.02 0.02 0.02 0.00 -0.09 5 6 0.01 0.00 0.15 0.00 -0.10 -0.03 -0.03 0.01 -0.04 6 6 -0.06 0.00 -0.01 0.05 -0.03 -0.04 -0.05 0.00 0.01 7 8 -0.15 0.00 -0.24 0.00 0.03 0.00 -0.03 0.00 0.00 8 6 -0.06 0.00 -0.01 -0.05 -0.03 0.04 -0.05 0.00 0.01 9 6 0.01 0.00 0.15 0.00 -0.10 0.03 -0.03 -0.01 -0.04 10 6 -0.02 0.00 -0.08 0.09 0.15 0.06 0.13 0.00 0.12 11 6 -0.02 0.00 -0.08 -0.09 0.15 -0.06 0.13 0.00 0.12 12 1 0.05 0.00 0.09 0.25 -0.02 -0.06 0.03 0.00 -0.09 13 1 0.46 0.00 0.12 0.13 -0.10 -0.02 0.27 0.00 -0.06 14 1 0.46 0.00 0.12 -0.13 -0.10 0.02 0.27 0.00 -0.06 15 1 0.05 0.00 0.09 -0.25 -0.02 0.06 0.03 0.00 -0.09 16 1 0.04 -0.03 0.13 0.05 -0.14 -0.04 -0.09 -0.01 -0.05 17 8 -0.10 0.00 -0.06 0.19 0.03 0.00 -0.14 -0.04 0.04 18 8 -0.10 0.00 -0.06 -0.19 0.03 0.00 -0.14 0.04 0.04 19 1 0.04 0.03 0.13 -0.05 -0.14 0.04 -0.09 0.01 -0.05 20 1 -0.18 0.01 -0.10 0.32 0.07 0.11 0.41 -0.02 0.15 21 1 0.06 -0.01 -0.21 0.05 0.32 0.23 -0.02 0.01 0.36 22 1 -0.18 -0.01 -0.10 -0.32 0.07 -0.11 0.41 0.02 0.15 23 1 0.06 0.01 -0.21 -0.05 0.32 -0.23 -0.02 -0.01 0.36 7 8 9 A A A Frequencies -- 334.7344 362.8431 423.8981 Red. masses -- 2.4794 4.6335 6.3512 Frc consts -- 0.1637 0.3594 0.6724 IR Inten -- 0.2977 0.2827 13.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.12 -0.06 0.06 -0.05 0.00 0.07 2 6 -0.09 0.00 -0.02 0.24 -0.05 0.06 0.01 0.00 0.09 3 6 -0.09 0.00 -0.02 -0.24 -0.05 -0.06 0.01 0.00 0.09 4 6 0.12 0.00 0.00 -0.12 -0.06 -0.06 -0.05 0.00 0.07 5 6 0.05 0.01 0.07 -0.07 0.04 -0.08 0.09 0.03 -0.15 6 6 0.01 0.00 0.05 -0.07 0.09 -0.04 0.07 -0.01 -0.15 7 8 0.01 0.00 -0.04 0.00 0.06 0.00 0.29 0.00 -0.02 8 6 0.01 0.00 0.05 0.07 0.09 0.04 0.07 0.01 -0.15 9 6 0.05 -0.01 0.07 0.07 0.04 0.08 0.09 -0.03 -0.15 10 6 0.09 0.00 -0.08 0.08 -0.13 0.00 -0.10 0.00 -0.01 11 6 0.09 0.00 -0.08 -0.08 -0.13 0.00 -0.10 0.00 -0.01 12 1 0.15 0.00 0.01 0.00 -0.06 0.04 -0.06 0.00 0.09 13 1 -0.60 0.00 -0.07 0.51 -0.01 0.11 0.26 -0.01 0.10 14 1 -0.60 0.00 -0.07 -0.51 -0.01 -0.11 0.26 0.01 0.10 15 1 0.15 0.00 0.01 0.00 -0.06 -0.04 -0.06 0.00 0.09 16 1 0.00 -0.03 0.05 -0.04 -0.04 -0.12 0.30 0.08 -0.11 17 8 -0.12 -0.04 0.02 -0.08 0.07 0.08 -0.17 -0.17 0.13 18 8 -0.12 0.04 0.02 0.08 0.07 -0.08 -0.17 0.17 0.13 19 1 0.00 0.03 0.05 0.04 -0.04 0.12 0.30 -0.08 -0.11 20 1 -0.01 0.00 -0.08 0.06 -0.14 0.01 -0.27 0.02 -0.04 21 1 0.13 -0.01 -0.15 0.13 -0.05 -0.02 -0.01 -0.01 -0.16 22 1 -0.01 0.00 -0.08 -0.06 -0.14 -0.01 -0.27 -0.02 -0.04 23 1 0.13 0.01 -0.15 -0.13 -0.05 0.02 -0.01 0.01 -0.16 10 11 12 A A A Frequencies -- 509.9327 578.0661 591.9259 Red. masses -- 4.5038 4.3914 5.9839 Frc consts -- 0.6900 0.8646 1.2353 IR Inten -- 0.4229 10.1704 10.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.11 0.05 -0.07 0.12 0.06 0.17 0.06 2 6 0.16 0.14 -0.09 -0.03 -0.06 0.10 0.08 0.00 0.18 3 6 -0.16 0.14 0.09 0.03 -0.06 -0.10 0.08 0.00 0.18 4 6 0.00 0.07 0.11 -0.05 -0.07 -0.12 0.06 -0.17 0.06 5 6 -0.01 0.07 0.13 -0.10 -0.03 0.10 -0.08 -0.01 -0.16 6 6 0.04 -0.09 0.11 -0.02 -0.01 0.27 -0.16 0.04 -0.18 7 8 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.11 0.00 0.13 8 6 -0.04 -0.09 -0.11 0.02 -0.01 -0.27 -0.16 -0.04 -0.18 9 6 0.01 0.07 -0.13 0.10 -0.03 -0.10 -0.08 0.01 -0.16 10 6 0.04 -0.11 -0.04 0.02 0.04 0.02 0.15 0.03 -0.05 11 6 -0.04 -0.11 0.04 -0.02 0.04 -0.02 0.15 -0.03 -0.05 12 1 -0.12 0.07 0.04 0.11 -0.08 0.05 0.09 0.17 0.04 13 1 0.36 0.04 -0.14 -0.07 0.06 0.18 -0.38 -0.13 0.05 14 1 -0.36 0.04 0.14 0.07 0.06 -0.18 -0.38 0.13 0.05 15 1 0.12 0.07 -0.04 -0.11 -0.08 -0.05 0.09 -0.17 0.04 16 1 -0.10 0.24 0.20 -0.43 0.10 0.13 0.16 0.11 -0.09 17 8 0.10 -0.02 -0.09 0.00 0.09 -0.08 0.02 0.07 0.06 18 8 -0.10 -0.02 0.09 0.00 0.09 0.08 0.02 -0.07 0.06 19 1 0.10 0.24 -0.20 0.43 0.10 -0.13 0.16 -0.11 -0.09 20 1 0.19 -0.10 -0.04 -0.16 0.06 0.00 0.02 -0.02 -0.04 21 1 -0.04 -0.11 0.09 0.15 0.06 -0.15 0.14 -0.07 -0.09 22 1 -0.19 -0.10 0.04 0.16 0.06 0.00 0.02 0.02 -0.04 23 1 0.04 -0.11 -0.09 -0.15 0.06 0.15 0.14 0.07 -0.09 13 14 15 A A A Frequencies -- 626.0617 627.0362 649.9247 Red. masses -- 4.4205 12.4347 2.1712 Frc consts -- 1.0208 2.8805 0.5404 IR Inten -- 3.2242 0.3809 28.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 -0.06 0.01 -0.09 0.00 0.00 -0.09 0.01 2 6 -0.16 0.10 -0.10 0.02 0.00 -0.06 0.16 0.00 -0.04 3 6 0.16 0.10 0.10 0.02 0.00 -0.06 0.16 0.00 -0.04 4 6 -0.15 -0.04 0.06 0.00 0.09 0.00 0.00 0.09 0.01 5 6 -0.10 -0.07 0.04 -0.03 0.12 0.04 0.00 0.00 0.01 6 6 -0.13 0.01 -0.06 0.00 0.41 -0.04 -0.02 -0.02 -0.06 7 8 0.00 0.00 0.00 0.28 0.00 -0.11 -0.01 0.00 0.03 8 6 0.13 0.01 0.06 0.00 -0.41 -0.04 -0.02 0.02 -0.06 9 6 0.10 -0.07 -0.04 -0.03 -0.12 0.04 0.00 0.00 0.01 10 6 0.16 -0.10 -0.07 -0.05 -0.01 0.02 -0.10 -0.02 0.05 11 6 -0.16 -0.10 0.07 -0.06 0.00 0.02 -0.10 0.02 0.05 12 1 0.07 -0.03 0.13 0.08 -0.09 0.05 -0.03 -0.09 0.02 13 1 -0.41 0.04 -0.16 -0.03 0.07 -0.02 -0.62 0.07 -0.07 14 1 0.41 0.04 0.16 -0.03 -0.07 -0.01 -0.62 -0.07 -0.07 15 1 -0.07 -0.03 -0.13 0.08 0.09 0.05 -0.03 0.09 0.02 16 1 0.06 -0.03 0.07 0.17 -0.09 -0.04 0.05 -0.02 0.00 17 8 0.02 0.07 0.03 -0.10 0.42 0.07 0.01 -0.03 0.01 18 8 -0.02 0.07 -0.03 -0.10 -0.42 0.07 0.01 0.03 0.01 19 1 -0.06 -0.03 -0.07 0.17 0.09 -0.04 0.05 0.02 0.00 20 1 0.12 -0.01 -0.11 0.01 0.01 0.02 0.05 -0.01 0.05 21 1 0.25 -0.03 -0.16 -0.04 0.05 0.04 -0.11 0.08 0.13 22 1 -0.12 -0.01 0.11 0.00 -0.01 0.02 0.05 0.01 0.05 23 1 -0.25 -0.03 0.16 -0.04 -0.05 0.04 -0.11 -0.08 0.13 16 17 18 A A A Frequencies -- 660.3433 712.8345 776.9941 Red. masses -- 5.5821 3.4533 1.6326 Frc consts -- 1.4341 1.0339 0.5807 IR Inten -- 0.0128 5.4298 2.3680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.05 -0.05 0.19 -0.06 0.01 0.01 0.00 2 6 -0.05 -0.11 0.07 0.07 0.00 0.09 0.04 0.00 -0.02 3 6 0.05 -0.11 -0.07 0.07 0.00 0.09 0.04 0.00 -0.02 4 6 -0.02 0.08 -0.05 -0.05 -0.19 -0.06 0.01 -0.01 0.00 5 6 -0.12 0.26 -0.08 -0.07 -0.03 -0.01 -0.02 0.01 -0.08 6 6 -0.12 -0.10 -0.11 0.10 0.01 0.12 0.03 0.00 0.07 7 8 0.00 -0.15 0.00 0.11 0.00 -0.12 -0.02 0.00 -0.03 8 6 0.12 -0.10 0.11 0.10 -0.01 0.12 0.03 0.00 0.07 9 6 0.12 0.26 0.08 -0.07 0.03 -0.01 -0.02 -0.01 -0.08 10 6 0.01 -0.03 0.04 -0.06 0.04 -0.03 0.00 0.02 0.11 11 6 -0.01 -0.03 -0.04 -0.06 -0.04 -0.03 0.00 -0.02 0.11 12 1 -0.20 0.08 -0.22 -0.06 0.19 -0.10 0.00 0.01 -0.02 13 1 -0.14 -0.07 0.09 -0.32 -0.17 -0.06 -0.09 0.01 -0.03 14 1 0.14 -0.07 -0.09 -0.32 0.17 -0.06 -0.09 -0.01 -0.03 15 1 0.20 0.08 0.22 -0.06 -0.19 -0.10 0.00 -0.01 -0.02 16 1 -0.18 0.26 -0.09 -0.16 0.08 0.03 -0.12 0.12 -0.04 17 8 0.15 -0.02 -0.03 -0.02 0.00 -0.03 -0.01 0.01 -0.01 18 8 -0.15 -0.02 0.03 -0.02 0.00 -0.03 -0.01 -0.01 -0.01 19 1 0.18 0.26 0.09 -0.16 -0.08 0.03 -0.12 -0.12 -0.04 20 1 -0.21 -0.05 0.03 0.17 -0.15 0.07 -0.36 0.35 -0.05 21 1 0.10 -0.05 -0.11 -0.21 0.13 0.25 0.13 -0.29 -0.28 22 1 0.21 -0.05 -0.03 0.17 0.15 0.07 -0.36 -0.35 -0.05 23 1 -0.10 -0.05 0.11 -0.21 -0.13 0.25 0.13 0.29 -0.28 19 20 21 A A A Frequencies -- 785.9491 836.4842 852.3341 Red. masses -- 4.7637 3.5589 2.9793 Frc consts -- 1.7338 1.4672 1.2752 IR Inten -- 11.4200 3.9225 7.7334 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.03 0.00 0.16 -0.04 0.12 0.05 0.00 2 6 -0.04 0.00 0.07 0.00 0.01 -0.11 -0.02 0.00 -0.03 3 6 0.04 0.00 -0.07 0.00 -0.01 -0.11 -0.02 0.00 -0.03 4 6 -0.07 -0.04 -0.03 0.00 -0.16 -0.04 0.12 -0.05 0.00 5 6 0.08 0.13 -0.06 0.00 -0.09 0.18 0.10 0.05 -0.07 6 6 0.25 0.01 0.03 -0.04 0.00 -0.12 -0.01 0.01 0.03 7 8 0.00 0.09 0.00 0.07 0.00 0.03 -0.12 0.00 0.04 8 6 -0.25 0.01 -0.03 -0.04 0.00 -0.12 -0.01 -0.01 0.03 9 6 -0.08 0.13 0.06 0.00 0.09 0.18 0.10 -0.05 -0.07 10 6 0.19 -0.03 -0.06 -0.02 0.10 0.07 -0.14 0.15 0.02 11 6 -0.19 -0.03 0.06 -0.02 -0.10 0.07 -0.14 -0.15 0.02 12 1 -0.12 -0.04 -0.02 0.06 0.16 -0.16 0.44 0.04 -0.01 13 1 -0.22 0.13 0.14 0.04 -0.06 -0.16 0.13 -0.03 -0.04 14 1 0.22 0.13 -0.14 0.04 0.06 -0.16 0.13 0.03 -0.04 15 1 0.12 -0.04 0.02 0.06 -0.16 -0.16 0.44 -0.04 -0.01 16 1 0.07 0.21 -0.03 0.19 -0.33 0.09 0.12 0.16 -0.02 17 8 -0.02 -0.12 -0.03 0.01 -0.02 0.02 -0.01 0.02 0.00 18 8 0.02 -0.12 0.03 0.01 0.02 0.02 -0.01 -0.02 0.00 19 1 -0.07 0.21 0.03 0.19 0.33 0.09 0.12 -0.16 -0.02 20 1 0.14 0.08 -0.10 -0.19 0.26 -0.01 -0.02 -0.02 0.10 21 1 0.34 0.11 -0.17 -0.05 -0.17 -0.08 -0.12 0.34 0.12 22 1 -0.14 0.08 0.10 -0.19 -0.26 -0.01 -0.02 0.02 0.10 23 1 -0.34 0.11 0.17 -0.05 0.17 -0.08 -0.12 -0.34 0.12 22 23 24 A A A Frequencies -- 863.7615 919.9113 920.4000 Red. masses -- 2.5010 1.6675 2.9137 Frc consts -- 1.0994 0.8314 1.4543 IR Inten -- 3.5520 5.7281 0.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.03 0.04 0.02 0.02 -0.07 0.10 0.03 2 6 0.00 -0.04 -0.12 -0.10 -0.01 -0.03 0.02 0.02 -0.08 3 6 0.00 -0.04 0.12 0.10 -0.01 0.03 0.02 -0.02 -0.08 4 6 -0.06 0.13 -0.03 -0.04 0.02 -0.02 -0.07 -0.10 0.03 5 6 -0.05 -0.02 -0.11 0.00 0.00 0.07 0.17 -0.06 -0.03 6 6 0.07 0.00 0.08 0.02 -0.01 -0.04 0.02 0.03 0.05 7 8 0.00 0.04 0.00 0.00 0.08 0.00 -0.12 0.00 0.03 8 6 -0.07 0.00 -0.08 -0.02 -0.01 0.04 0.02 -0.03 0.05 9 6 0.05 -0.02 0.11 0.00 0.00 -0.07 0.17 0.06 -0.03 10 6 -0.02 -0.04 0.03 0.00 -0.01 0.07 0.00 -0.12 -0.01 11 6 0.02 -0.04 -0.03 0.00 -0.01 -0.07 0.00 0.12 -0.01 12 1 0.09 0.13 0.06 0.11 0.02 0.03 -0.39 0.11 0.11 13 1 -0.16 -0.31 -0.32 0.58 -0.06 0.01 -0.05 -0.04 -0.13 14 1 0.16 -0.31 0.32 -0.58 -0.06 -0.01 -0.05 0.04 -0.13 15 1 -0.09 0.13 -0.06 -0.11 0.02 -0.03 -0.39 -0.11 0.11 16 1 -0.25 -0.17 -0.19 0.04 0.10 0.11 0.40 0.03 0.03 17 8 -0.02 -0.01 -0.01 0.00 -0.03 0.01 -0.04 0.04 0.01 18 8 0.02 -0.01 0.01 0.00 -0.03 -0.01 -0.04 -0.04 0.01 19 1 0.25 -0.17 0.19 -0.04 0.10 -0.11 0.40 -0.03 0.03 20 1 -0.15 -0.14 0.06 -0.24 -0.05 0.06 -0.06 -0.21 0.02 21 1 -0.03 -0.10 0.01 0.11 -0.04 -0.11 -0.03 -0.10 0.04 22 1 0.15 -0.14 -0.06 0.24 -0.05 -0.06 -0.06 0.21 0.02 23 1 0.03 -0.10 -0.01 -0.11 -0.04 0.11 -0.03 0.10 0.04 25 26 27 A A A Frequencies -- 936.1534 956.4027 978.6501 Red. masses -- 2.0236 2.5338 2.7554 Frc consts -- 1.0449 1.3655 1.5549 IR Inten -- 5.8687 0.2664 77.5589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.01 -0.07 -0.14 0.03 0.07 -0.07 2 6 -0.11 0.01 -0.02 -0.01 -0.03 0.15 -0.04 -0.01 0.11 3 6 0.11 0.01 0.02 -0.01 0.03 0.15 0.04 -0.01 -0.11 4 6 0.06 -0.02 0.00 -0.01 0.07 -0.14 -0.03 0.07 0.07 5 6 -0.01 0.00 -0.11 0.10 -0.07 0.00 -0.08 -0.03 0.00 6 6 -0.01 0.01 0.06 0.01 0.02 0.01 -0.03 -0.06 0.00 7 8 0.00 -0.09 0.00 -0.06 0.00 0.03 0.00 0.21 0.00 8 6 0.01 0.01 -0.06 0.01 -0.02 0.01 0.03 -0.06 0.00 9 6 0.01 0.00 0.11 0.10 0.07 0.00 0.08 -0.03 0.00 10 6 0.04 0.01 -0.08 -0.03 0.01 0.01 -0.04 -0.03 -0.10 11 6 -0.04 0.01 0.08 -0.03 -0.01 0.01 0.04 -0.03 0.10 12 1 -0.21 -0.01 0.01 -0.08 -0.08 -0.43 0.11 0.06 -0.25 13 1 0.50 0.00 0.03 -0.04 -0.10 0.11 0.03 0.15 0.22 14 1 -0.50 0.00 -0.03 -0.04 0.10 0.11 -0.03 0.15 -0.22 15 1 0.21 -0.01 -0.01 -0.08 0.08 -0.43 -0.11 0.06 0.25 16 1 -0.10 -0.16 -0.19 0.07 -0.34 -0.13 -0.24 -0.05 -0.02 17 8 0.00 0.04 -0.01 -0.02 0.02 0.01 0.00 -0.05 0.00 18 8 0.00 0.04 0.01 -0.02 -0.02 0.01 0.00 -0.05 0.00 19 1 0.10 -0.16 0.19 0.07 0.34 -0.13 0.24 -0.05 0.02 20 1 0.25 0.08 -0.09 0.07 0.24 -0.07 0.27 -0.07 -0.06 21 1 -0.03 0.06 0.06 -0.04 -0.08 -0.03 -0.28 -0.10 0.21 22 1 -0.25 0.08 0.09 0.07 -0.24 -0.07 -0.27 -0.07 0.06 23 1 0.03 0.06 -0.06 -0.04 0.08 -0.03 0.28 -0.10 -0.21 28 29 30 A A A Frequencies -- 1001.9715 1027.5410 1051.0632 Red. masses -- 2.7573 4.1539 2.5580 Frc consts -- 1.6310 2.5841 1.6650 IR Inten -- 73.0145 4.2582 0.3455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.06 -0.11 0.22 0.04 -0.14 -0.03 0.05 2 6 0.05 0.01 -0.09 0.03 -0.10 0.10 0.02 0.00 -0.02 3 6 -0.05 0.01 0.09 -0.03 -0.10 -0.10 0.02 0.00 -0.02 4 6 0.12 -0.09 -0.06 0.11 0.22 -0.04 -0.14 0.03 0.05 5 6 -0.08 0.02 0.02 0.04 -0.11 0.13 0.03 0.00 0.00 6 6 -0.05 -0.06 -0.04 -0.01 0.03 -0.05 0.01 0.00 0.03 7 8 0.00 0.19 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 8 6 0.05 -0.06 0.04 0.01 0.03 0.05 0.01 0.00 0.03 9 6 0.08 0.02 -0.02 -0.04 -0.11 -0.13 0.03 0.00 0.00 10 6 0.03 0.05 0.01 0.15 -0.04 -0.03 0.08 0.19 -0.05 11 6 -0.03 0.05 -0.01 -0.15 -0.04 0.03 0.08 -0.19 -0.05 12 1 -0.41 -0.07 0.21 -0.33 0.23 0.08 -0.23 -0.03 -0.06 13 1 -0.04 -0.12 -0.18 -0.02 -0.17 0.04 -0.11 0.24 0.13 14 1 0.04 -0.12 0.18 0.02 -0.17 -0.04 -0.11 -0.24 0.13 15 1 0.41 -0.07 -0.21 0.33 0.23 -0.08 -0.23 0.03 -0.06 16 1 -0.30 0.00 -0.01 -0.07 -0.28 0.04 0.22 0.19 0.10 17 8 0.01 -0.05 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 18 8 -0.01 -0.05 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 19 1 0.30 0.00 0.01 0.07 -0.28 -0.04 0.22 -0.19 0.10 20 1 0.04 0.17 -0.03 0.02 0.03 -0.06 0.19 0.30 -0.08 21 1 0.12 0.16 -0.07 0.22 0.01 -0.11 0.09 0.22 -0.05 22 1 -0.04 0.17 0.03 -0.02 0.03 0.06 0.19 -0.30 -0.08 23 1 -0.12 0.16 0.07 -0.22 0.01 0.11 0.09 -0.22 -0.05 31 32 33 A A A Frequencies -- 1067.0784 1100.3628 1113.0838 Red. masses -- 1.7870 1.8406 2.9503 Frc consts -- 1.1988 1.3130 2.1536 IR Inten -- 1.8203 1.5109 182.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.06 -0.04 -0.02 -0.12 -0.01 0.02 -0.02 2 6 0.00 -0.01 0.03 0.02 0.04 0.00 0.01 0.00 0.01 3 6 0.00 0.01 0.03 -0.02 0.04 0.00 -0.01 0.00 -0.01 4 6 -0.05 -0.01 -0.06 0.04 -0.02 0.12 0.01 0.02 0.02 5 6 0.05 0.14 0.06 -0.06 -0.04 -0.03 0.12 0.03 -0.06 6 6 -0.02 -0.01 -0.03 0.03 0.02 0.01 -0.14 -0.12 0.13 7 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.13 0.00 8 6 -0.02 0.01 -0.03 -0.03 0.02 -0.01 0.14 -0.12 -0.13 9 6 0.05 -0.14 0.06 0.06 -0.04 0.03 -0.12 0.03 0.06 10 6 0.00 -0.02 -0.01 0.04 0.00 0.11 0.05 -0.01 0.04 11 6 0.00 0.02 -0.01 -0.04 0.00 -0.11 -0.05 -0.01 -0.04 12 1 0.11 0.01 0.02 -0.17 -0.03 -0.46 0.03 0.02 -0.04 13 1 -0.02 -0.20 -0.10 -0.01 0.19 0.11 -0.01 -0.01 0.01 14 1 -0.02 0.20 -0.10 0.01 0.19 -0.11 0.01 -0.01 -0.01 15 1 0.11 -0.01 0.02 0.17 -0.03 0.46 -0.03 0.02 0.04 16 1 0.07 0.43 0.18 -0.12 -0.15 -0.08 0.56 -0.20 -0.12 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 18 8 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 19 1 0.07 -0.42 0.18 0.12 -0.15 0.08 -0.56 -0.20 0.12 20 1 0.10 0.17 -0.08 -0.23 0.12 0.04 -0.13 0.01 0.02 21 1 -0.18 -0.32 0.06 0.15 -0.13 -0.15 0.11 -0.06 -0.08 22 1 0.10 -0.17 -0.08 0.23 0.12 -0.04 0.13 0.01 -0.02 23 1 -0.18 0.32 0.06 -0.15 -0.13 0.15 -0.11 -0.06 0.08 34 35 36 A A A Frequencies -- 1117.3013 1149.9380 1188.7663 Red. masses -- 1.0479 1.2368 1.2916 Frc consts -- 0.7707 0.9636 1.0754 IR Inten -- 0.0641 0.6014 7.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.07 -0.01 -0.01 0.08 0.03 -0.01 2 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.02 0.03 0.00 3 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.02 -0.03 0.00 4 6 0.02 -0.02 -0.01 0.07 0.01 -0.01 0.08 -0.03 -0.01 5 6 -0.01 -0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.03 -0.01 6 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.00 7 8 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.03 0.01 -0.02 0.01 0.00 0.00 9 6 -0.01 0.01 0.01 -0.01 0.04 0.01 -0.02 0.03 -0.01 10 6 0.00 -0.03 0.00 -0.02 -0.01 0.02 -0.05 -0.03 -0.02 11 6 0.00 0.03 0.00 -0.02 0.01 0.02 -0.05 0.03 -0.02 12 1 0.07 0.00 -0.37 -0.35 -0.01 -0.19 -0.16 0.04 0.27 13 1 -0.01 0.41 0.27 0.05 -0.22 -0.12 0.03 0.25 0.16 14 1 -0.01 -0.41 0.27 0.05 0.22 -0.12 0.03 -0.25 0.16 15 1 0.07 0.00 -0.37 -0.35 0.01 -0.19 -0.16 -0.04 0.27 16 1 0.08 0.22 0.11 -0.01 0.36 0.18 0.05 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.08 -0.22 0.11 -0.01 -0.36 0.18 0.05 -0.01 0.01 20 1 -0.10 -0.16 0.05 0.02 0.06 0.00 0.30 0.40 -0.15 21 1 -0.06 -0.11 0.03 0.16 0.26 -0.07 -0.12 -0.08 0.06 22 1 -0.10 0.16 0.05 0.02 -0.06 0.00 0.30 -0.40 -0.15 23 1 -0.06 0.11 0.03 0.16 -0.26 -0.07 -0.12 0.08 0.06 37 38 39 A A A Frequencies -- 1223.2564 1242.1261 1247.5608 Red. masses -- 1.4587 1.2325 1.4682 Frc consts -- 1.2860 1.1204 1.3463 IR Inten -- 18.6357 0.3302 5.4795 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 0.04 -0.01 0.02 0.03 0.02 -0.02 2 6 -0.01 -0.03 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 3 6 -0.01 0.03 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.03 4 6 0.02 0.04 0.06 -0.04 -0.01 -0.02 -0.03 0.02 0.02 5 6 -0.09 -0.05 -0.03 0.03 0.02 0.04 -0.10 -0.05 -0.03 6 6 0.02 0.00 0.04 0.00 0.00 0.00 0.03 0.01 0.03 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.03 0.01 -0.03 9 6 -0.09 0.05 -0.03 -0.03 0.02 -0.04 0.10 -0.05 0.03 10 6 0.00 0.00 -0.02 -0.03 0.01 -0.05 -0.05 0.01 -0.01 11 6 0.00 0.00 -0.02 0.03 0.01 0.05 0.05 0.01 0.01 12 1 0.18 -0.06 -0.16 -0.17 -0.02 -0.28 -0.42 0.04 0.10 13 1 0.04 -0.23 -0.14 0.00 0.05 0.00 0.00 -0.06 -0.01 14 1 0.04 0.23 -0.14 0.00 0.05 0.00 0.00 -0.06 0.01 15 1 0.18 0.06 -0.16 0.17 -0.02 0.28 0.42 0.04 -0.10 16 1 0.52 -0.01 0.04 -0.06 -0.25 -0.08 0.44 0.20 0.12 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.52 0.01 0.04 0.06 -0.25 0.08 -0.44 0.20 -0.12 20 1 0.10 0.05 -0.03 -0.11 -0.40 0.09 -0.03 -0.08 0.03 21 1 -0.14 -0.19 0.06 0.10 0.35 -0.02 0.01 0.17 0.00 22 1 0.10 -0.05 -0.03 0.11 -0.40 -0.09 0.03 -0.08 -0.03 23 1 -0.14 0.19 0.06 -0.10 0.35 0.02 -0.01 0.17 0.00 40 41 42 A A A Frequencies -- 1259.6030 1271.7754 1274.4851 Red. masses -- 5.8433 1.6088 1.9027 Frc consts -- 5.4623 1.5331 1.8210 IR Inten -- 169.2293 0.9757 54.3567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.12 -0.01 0.00 -0.01 0.03 -0.07 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 4 6 0.02 -0.03 -0.04 -0.12 -0.01 0.00 -0.01 -0.03 -0.07 5 6 -0.14 0.16 0.06 0.04 0.04 0.06 -0.03 0.10 0.00 6 6 0.29 0.14 -0.11 0.00 0.00 0.00 -0.09 -0.06 0.07 7 8 -0.23 0.00 0.09 0.00 0.00 0.00 0.06 0.00 -0.03 8 6 0.29 -0.14 -0.11 0.00 0.00 0.00 -0.09 0.06 0.07 9 6 -0.14 -0.16 0.06 -0.04 0.04 -0.06 -0.03 -0.10 0.00 10 6 0.00 -0.02 0.03 -0.06 -0.01 0.05 -0.01 -0.04 0.03 11 6 0.00 0.02 0.03 0.06 -0.01 -0.05 -0.01 0.04 0.03 12 1 -0.27 0.03 -0.14 -0.37 0.01 0.10 -0.03 0.04 0.06 13 1 0.00 0.06 0.04 -0.01 0.00 0.01 -0.02 0.10 0.08 14 1 0.00 -0.06 0.04 0.01 0.00 -0.01 -0.02 -0.10 0.08 15 1 -0.27 -0.03 -0.14 0.37 0.01 -0.10 -0.03 -0.04 0.06 16 1 0.21 -0.10 -0.02 -0.04 -0.34 -0.10 0.48 -0.20 -0.09 17 8 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 18 8 -0.02 0.07 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 19 1 0.21 0.10 -0.02 0.03 -0.34 0.10 0.48 0.20 -0.09 20 1 -0.07 -0.04 0.03 0.17 0.37 -0.07 -0.03 0.01 0.01 21 1 0.23 0.26 -0.11 -0.09 -0.13 0.02 0.25 0.28 -0.13 22 1 -0.07 0.04 0.03 -0.17 0.37 0.07 -0.03 -0.01 0.01 23 1 0.23 -0.26 -0.11 0.09 -0.13 -0.02 0.25 -0.28 -0.13 43 44 45 A A A Frequencies -- 1314.7059 1318.6218 1332.8239 Red. masses -- 1.6764 1.3707 1.4117 Frc consts -- 1.7072 1.4042 1.4776 IR Inten -- 5.6152 1.9798 0.2062 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 0.00 -0.01 -0.03 -0.01 0.02 -0.10 2 6 0.00 -0.01 -0.01 0.01 -0.05 -0.04 0.00 -0.04 -0.01 3 6 0.00 -0.01 0.01 -0.01 -0.05 0.04 0.00 -0.04 0.01 4 6 -0.06 0.01 0.02 0.00 -0.01 0.03 0.01 0.02 0.10 5 6 0.12 -0.07 -0.06 -0.04 0.03 0.02 0.01 0.01 -0.02 6 6 -0.04 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.04 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 9 6 -0.12 -0.07 0.06 0.04 0.03 -0.02 -0.01 0.01 0.02 10 6 0.02 0.04 0.00 0.06 0.07 -0.02 -0.05 -0.05 0.02 11 6 -0.02 0.04 0.00 -0.06 0.07 0.02 0.05 -0.05 -0.02 12 1 -0.34 0.02 0.03 -0.06 0.00 0.31 0.11 0.04 0.40 13 1 -0.01 0.09 0.06 -0.02 0.28 0.18 -0.02 0.23 0.18 14 1 0.01 0.09 -0.06 0.02 0.28 -0.18 0.02 0.23 -0.18 15 1 0.34 0.02 -0.03 0.06 0.00 -0.31 -0.11 0.04 -0.40 16 1 -0.32 0.42 0.11 0.08 -0.20 -0.06 -0.15 -0.01 -0.05 17 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.32 0.42 -0.11 -0.08 -0.20 0.06 0.15 -0.01 0.05 20 1 -0.09 -0.12 0.05 -0.18 -0.25 0.08 0.01 0.03 0.00 21 1 -0.08 -0.14 0.03 -0.18 -0.28 0.09 0.22 0.37 -0.12 22 1 0.09 -0.12 -0.05 0.18 -0.25 -0.08 -0.01 0.03 0.00 23 1 0.08 -0.14 -0.03 0.18 -0.28 -0.09 -0.22 0.37 0.12 46 47 48 A A A Frequencies -- 1349.3510 1378.6901 1392.6658 Red. masses -- 1.4816 1.6805 1.8404 Frc consts -- 1.5894 1.8820 2.1030 IR Inten -- 2.2523 3.1846 1.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.02 -0.01 0.05 0.12 -0.01 0.05 0.10 2 6 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 -0.06 -0.14 3 6 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.01 -0.06 0.14 4 6 -0.08 -0.01 -0.02 -0.01 -0.05 0.12 0.01 0.05 -0.10 5 6 0.00 -0.08 0.01 0.03 0.08 -0.01 -0.01 -0.03 0.00 6 6 0.03 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 7 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.08 0.01 0.03 -0.08 -0.01 0.01 -0.03 0.00 10 6 -0.01 -0.08 0.02 -0.02 -0.06 -0.02 -0.01 -0.04 0.00 11 6 -0.01 0.08 0.02 -0.02 0.06 -0.02 0.01 -0.04 0.00 12 1 0.50 0.00 0.06 0.01 0.03 -0.49 0.01 0.04 -0.27 13 1 -0.01 0.02 0.01 0.01 -0.04 -0.06 -0.02 0.47 0.22 14 1 -0.01 -0.02 0.01 0.01 0.04 -0.06 0.02 0.47 -0.22 15 1 0.50 0.00 0.06 0.01 -0.03 -0.49 -0.01 0.04 0.27 16 1 -0.02 0.15 0.11 -0.20 -0.19 -0.15 0.16 0.13 0.08 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.15 0.11 -0.20 0.19 -0.15 -0.16 0.13 -0.08 20 1 0.13 0.16 -0.07 0.22 0.24 -0.11 0.12 0.22 -0.08 21 1 0.24 0.26 -0.12 0.03 0.08 0.01 0.00 0.05 0.04 22 1 0.13 -0.16 -0.07 0.22 -0.24 -0.11 -0.12 0.22 0.08 23 1 0.24 -0.26 -0.12 0.03 -0.08 0.01 0.00 0.05 -0.04 49 50 51 A A A Frequencies -- 1496.5003 1515.6857 1764.8366 Red. masses -- 1.0770 1.0899 6.6896 Frc consts -- 1.4211 1.4753 12.2761 IR Inten -- 1.0541 2.3431 0.2583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.50 0.05 3 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.50 0.05 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.04 0.04 0.02 -0.05 0.03 0.02 0.01 0.01 0.00 11 6 0.04 0.04 -0.02 -0.05 -0.03 0.02 0.01 -0.01 0.00 12 1 0.01 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.07 -0.25 13 1 0.00 0.02 0.01 0.00 0.00 -0.01 0.04 -0.04 -0.40 14 1 0.00 0.02 -0.01 0.00 0.00 -0.01 0.04 0.04 -0.40 15 1 -0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.07 -0.25 16 1 0.02 0.01 0.00 -0.02 0.00 0.00 0.03 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.00 -0.02 0.00 0.00 0.03 -0.01 0.01 20 1 0.42 -0.23 0.14 0.41 -0.23 0.15 -0.05 0.00 0.00 21 1 0.15 -0.24 -0.41 0.14 -0.24 -0.41 -0.02 0.00 0.04 22 1 -0.42 -0.23 -0.14 0.41 0.23 0.15 -0.05 0.00 0.00 23 1 -0.15 -0.24 0.41 0.14 0.24 -0.41 -0.02 0.00 0.04 52 53 54 A A A Frequencies -- 1923.7143 1991.6606 3165.2291 Red. masses -- 13.1652 12.9715 1.0628 Frc consts -- 28.7050 30.3159 6.2738 IR Inten -- 523.1213 128.3775 23.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.03 -0.04 -0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.27 0.50 0.14 -0.23 0.53 0.12 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 8 6 0.27 0.50 -0.14 -0.23 -0.53 0.12 0.00 0.00 0.00 9 6 -0.03 -0.04 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 12 1 0.03 0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.04 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 -0.01 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 1 -0.03 0.01 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.00 16 1 -0.03 0.03 0.01 -0.05 0.04 -0.01 0.00 0.00 0.01 17 8 0.15 -0.35 -0.08 0.14 -0.34 -0.07 0.00 0.00 0.00 18 8 -0.15 -0.35 0.08 0.14 0.34 -0.07 0.00 0.00 0.00 19 1 0.03 0.03 -0.01 -0.05 -0.04 -0.01 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.21 0.58 21 1 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.25 0.11 -0.19 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.21 -0.58 23 1 -0.01 0.01 0.01 -0.02 0.02 0.01 0.25 0.11 0.19 55 56 57 A A A Frequencies -- 3177.3007 3204.2069 3215.7395 Red. masses -- 1.0622 1.0855 1.0853 Frc consts -- 6.3179 6.5661 6.6127 IR Inten -- 44.3570 4.8977 9.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.02 -0.05 0.00 0.02 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 0.05 0.00 -0.02 -0.05 10 6 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 13 1 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 1 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.12 0.00 16 1 0.00 0.01 -0.02 -0.06 -0.27 0.65 -0.05 -0.27 0.64 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.02 0.06 -0.27 -0.65 -0.05 0.27 0.64 20 1 -0.04 0.21 0.56 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.28 0.12 -0.21 0.01 -0.01 0.01 -0.03 0.01 -0.02 22 1 -0.04 -0.21 0.56 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.28 -0.12 -0.21 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 58 59 60 A A A Frequencies -- 3220.0488 3237.0711 3237.4024 Red. masses -- 1.1042 1.0868 1.0996 Frc consts -- 6.7456 6.7100 6.7899 IR Inten -- 0.3750 33.9442 29.1670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 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 -0.06 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 11 6 0.04 0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.05 12 1 0.00 0.05 0.00 0.02 0.70 -0.03 -0.01 -0.40 0.01 13 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 15 1 0.00 0.05 0.00 -0.02 0.70 0.03 -0.01 0.40 0.01 16 1 0.00 0.01 -0.02 0.00 0.02 -0.05 0.01 0.04 -0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.02 0.05 0.01 -0.04 -0.09 20 1 -0.03 0.12 0.30 0.00 0.00 0.01 0.03 -0.12 -0.30 21 1 0.48 -0.21 0.33 -0.05 0.02 -0.03 -0.37 0.16 -0.25 22 1 0.03 0.12 -0.30 0.00 0.00 -0.01 0.03 0.12 -0.30 23 1 -0.48 -0.21 -0.33 0.05 0.02 0.03 -0.37 -0.16 -0.25 61 62 63 A A A Frequencies -- 3239.5341 3338.5808 3360.5238 Red. masses -- 1.0930 1.0855 1.1025 Frc consts -- 6.7580 7.1287 7.3356 IR Inten -- 11.9695 2.7358 13.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.57 -0.02 0.00 -0.04 0.00 0.00 -0.03 0.00 13 1 0.00 -0.02 0.02 -0.06 -0.40 0.58 -0.06 -0.40 0.58 14 1 0.00 0.02 0.02 0.06 -0.40 -0.58 -0.06 0.40 0.58 15 1 0.01 -0.57 -0.02 0.00 -0.04 0.00 0.00 0.03 0.00 16 1 0.00 -0.03 0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.29 0.13 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.29 -0.13 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 -- 1395.849811969.096692671.62599 X 0.99996 0.00000 -0.00923 Y 0.00000 1.00000 0.00000 Z 0.00923 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) 0.06205 0.04399 0.03242 Rotational constants (GHZ): 1.29293 0.91653 0.67552 1 imaginary frequencies ignored. Zero-point vibrational energy 492051.1 (Joules/Mol) 117.60303 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.04 162.45 197.51 277.94 433.68 (Kelvin) 481.61 522.05 609.89 733.68 831.71 851.65 900.76 902.16 935.10 950.09 1025.61 1117.92 1130.80 1203.51 1226.32 1242.76 1323.55 1324.25 1346.91 1376.05 1408.06 1441.61 1478.40 1512.24 1535.29 1583.17 1601.48 1607.55 1654.50 1710.37 1759.99 1787.14 1794.96 1812.29 1829.80 1833.70 1891.57 1897.20 1917.63 1941.41 1983.63 2003.73 2153.13 2180.73 2539.20 2767.79 2865.55 4554.05 4571.42 4610.13 4626.73 4632.93 4657.42 4657.89 4660.96 4803.47 4835.04 Zero-point correction= 0.187412 (Hartree/Particle) Thermal correction to Energy= 0.196548 Thermal correction to Enthalpy= 0.197493 Thermal correction to Gibbs Free Energy= 0.152828 Sum of electronic and zero-point Energies= -612.568181 Sum of electronic and thermal Energies= -612.559044 Sum of electronic and thermal Enthalpies= -612.558100 Sum of electronic and thermal Free Energies= -612.602765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.336 37.733 94.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.375 Vibrational 121.559 31.771 22.192 Vibration 1 0.605 1.946 3.373 Vibration 2 0.607 1.939 3.218 Vibration 3 0.614 1.916 2.841 Vibration 4 0.635 1.849 2.197 Vibration 5 0.693 1.671 1.409 Vibration 6 0.716 1.606 1.237 Vibration 7 0.737 1.549 1.110 Vibration 8 0.786 1.418 0.879 Vibration 9 0.865 1.228 0.634 Vibration 10 0.935 1.079 0.489 Vibration 11 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.506003D-70 -70.295847 -161.862169 Total V=0 0.808486D+16 15.907672 36.628769 Vib (Bot) 0.558535D-84 -84.252950 -193.999586 Vib (Bot) 1 0.196628D+01 0.293644 0.676141 Vib (Bot) 2 0.181284D+01 0.258360 0.594896 Vib (Bot) 3 0.148226D+01 0.170924 0.393567 Vib (Bot) 4 0.103483D+01 0.014870 0.034239 Vib (Bot) 5 0.630431D+00 -0.200363 -0.461352 Vib (Bot) 6 0.556559D+00 -0.254488 -0.585981 Vib (Bot) 7 0.504192D+00 -0.297404 -0.684797 Vib (Bot) 8 0.412988D+00 -0.384062 -0.884336 Vib (Bot) 9 0.319451D+00 -0.495595 -1.141150 Vib (Bot) 10 0.264117D+00 -0.578203 -1.331362 Vib (Bot) 11 0.254353D+00 -0.594562 -1.369031 Vib (V=0) 0.892420D+02 1.950569 4.491352 Vib (V=0) 1 0.252885D+01 0.402923 0.927765 Vib (V=0) 2 0.238053D+01 0.376674 0.867323 Vib (V=0) 3 0.206432D+01 0.314776 0.724800 Vib (V=0) 4 0.164929D+01 0.217298 0.500348 Vib (V=0) 5 0.130464D+01 0.115490 0.265926 Vib (V=0) 6 0.124817D+01 0.096274 0.221679 Vib (V=0) 7 0.121008D+01 0.082813 0.190684 Vib (V=0) 8 0.114851D+01 0.060133 0.138462 Vib (V=0) 9 0.109334D+01 0.038754 0.089235 Vib (V=0) 10 0.106547D+01 0.027542 0.063417 Vib (V=0) 11 0.106098D+01 0.025706 0.059191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.970034D+06 5.986787 13.785087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003566487 0.007224941 0.000993629 2 6 0.001681261 -0.017283664 -0.008026899 3 6 0.001682503 0.017284126 -0.008027052 4 6 0.003563705 -0.007223548 0.000995214 5 6 -0.000665430 -0.001255345 0.007375296 6 6 0.007600614 -0.013033634 -0.007291261 7 8 -0.013671893 0.000000304 0.006478430 8 6 0.007586089 0.013031614 -0.007323199 9 6 -0.000659328 0.001256131 0.007385705 10 6 -0.006503516 0.008030637 0.003368424 11 6 -0.006504549 -0.008031676 0.003367315 12 1 -0.000078444 -0.008776167 0.000193757 13 1 -0.000885799 -0.006370882 0.009171884 14 1 -0.000886006 0.006370909 0.009171757 15 1 -0.000078604 0.008776017 0.000193899 16 1 0.000517508 0.004122228 -0.008229408 17 8 -0.006667485 0.013208521 0.003168802 18 8 -0.006662373 -0.013207099 0.003180065 19 1 0.000514355 -0.004123347 -0.008228276 20 1 0.001393936 -0.003497725 -0.007423811 21 1 0.006881611 -0.003540372 0.003464461 22 1 0.001394104 0.003497827 -0.007423644 23 1 0.006881255 0.003540205 0.003464914 ------------------------------------------------------------------- Cartesian Forces: Max 0.017284126 RMS 0.006935576 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 --- -0.00098 0.00138 0.00358 0.00685 0.00713 Eigenvalues --- 0.00796 0.01594 0.02159 0.03627 0.03848 Eigenvalues --- 0.04337 0.04373 0.04380 0.04516 0.04644 Eigenvalues --- 0.04712 0.04830 0.04900 0.05489 0.05757 Eigenvalues --- 0.05989 0.06335 0.07938 0.09111 0.10279 Eigenvalues --- 0.11307 0.12467 0.13105 0.13202 0.13778 Eigenvalues --- 0.17358 0.17490 0.19497 0.21532 0.22617 Eigenvalues --- 0.24449 0.26306 0.27759 0.30222 0.33810 Eigenvalues --- 0.36994 0.37782 0.47117 0.47219 0.53867 Eigenvalues --- 0.54019 0.57529 0.57826 0.65066 0.74577 Eigenvalues --- 0.77670 0.77952 0.79146 0.83640 0.88506 Eigenvalues --- 0.90630 0.94544 0.96252 0.97704 1.00409 Eigenvalues --- 1.58475 1.89317 2.01019 Eigenvalue 1 is -9.78D-04 should be greater than 0.000000 Eigenvector: Z17 Z18 Z21 Z23 Y20 1 0.35596 -0.35595 0.29491 -0.29491 -0.21786 Y22 Z22 Z20 Y14 Y13 1 -0.21785 -0.19960 0.19960 0.17685 0.17685 Quadratic step=4.308D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.145D-03. Angle between NR and scaled steps= 10.19 degrees. Angle between quadratic step and forces= 72.74 degrees. Linear search not attempted -- first point. TrRot= -0.009995 -0.000001 -0.006098 -0.000892 -0.003099 0.000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.96501 0.00357 0.00000 0.02806 0.01742 1.98244 Y1 -2.44466 0.00722 0.00000 -0.00633 -0.00633 -2.45099 Z1 0.17473 0.00099 0.00000 0.03001 0.03009 0.20482 X2 1.70475 0.00168 0.00000 0.06221 0.04354 1.74829 Y2 -1.24679 -0.01728 0.00000 -0.01764 -0.01763 -1.26442 Z2 2.76036 -0.00803 0.00000 0.03580 0.03517 2.79553 X3 1.70473 0.00168 0.00000 0.06224 0.04357 1.74830 Y3 1.24676 0.01728 0.00000 0.01761 0.01762 1.26437 Z3 2.76036 -0.00803 0.00000 0.03582 0.03518 2.79553 X4 1.96502 0.00356 0.00000 0.02808 0.01744 1.98245 Y4 2.44463 -0.00722 0.00000 0.00632 0.00633 2.45095 Z4 0.17473 0.00100 0.00000 0.03004 0.03011 0.20484 X5 -0.22409 -0.00067 0.00000 -0.00223 -0.00771 -0.23181 Y5 1.45023 -0.00126 0.00000 0.00394 0.00393 1.45416 Z5 -1.49960 0.00738 0.00000 0.04407 0.03727 -1.46232 X6 -2.75487 0.00760 0.00000 -0.03818 -0.04699 -2.80186 Y6 2.17442 -0.01303 0.00000 -0.00383 -0.00384 2.17059 Z6 -0.36206 -0.00729 0.00000 -0.01739 -0.03215 -0.39421 X7 -4.09788 -0.01367 0.00000 -0.07051 -0.08099 -4.17887 Y7 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 Z7 0.17200 0.00648 0.00000 -0.00786 -0.02688 0.14512 X8 -2.75486 0.00759 0.00000 -0.03821 -0.04701 -2.80187 Y8 -2.17438 0.01303 0.00000 0.00384 0.00383 -2.17055 Z8 -0.36191 -0.00732 0.00000 -0.01750 -0.03225 -0.39416 X9 -0.22412 -0.00066 0.00000 -0.00222 -0.00770 -0.23182 Y9 -1.45026 0.00126 0.00000 -0.00390 -0.00390 -1.45416 Z9 -1.49957 0.00739 0.00000 0.04404 0.03725 -1.46232 X10 4.45784 -0.00650 0.00000 0.01031 0.00352 4.46137 Y10 -1.47508 0.00803 0.00000 0.00438 0.00438 -1.47070 Z10 -1.02922 0.00337 0.00000 -0.01126 -0.00350 -1.03272 X11 4.45785 -0.00650 0.00000 0.01032 0.00353 4.46138 Y11 1.47506 -0.00803 0.00000 -0.00440 -0.00440 1.47066 Z11 -1.02920 0.00337 0.00000 -0.01125 -0.00350 -1.03270 X12 1.90614 -0.00008 0.00000 0.03599 0.02516 1.93130 Y12 -4.48292 -0.00878 0.00000 -0.03039 -0.03038 -4.51331 Z12 0.24822 0.00019 0.00000 0.01787 0.01780 0.26602 X13 1.54043 -0.00089 0.00000 0.07889 0.05498 1.59541 Y13 -2.38351 -0.00637 0.00000 -0.03012 -0.03011 -2.41362 Z13 4.42676 0.00917 0.00000 0.06208 0.06099 4.48775 X14 1.54041 -0.00089 0.00000 0.07893 0.05502 1.59543 Y14 2.38347 0.00637 0.00000 0.03007 0.03009 2.41356 Z14 4.42676 0.00917 0.00000 0.06212 0.06101 4.48776 X15 1.90614 -0.00008 0.00000 0.03603 0.02520 1.93134 Y15 4.48289 0.00878 0.00000 0.03038 0.03038 4.51328 Z15 0.24822 0.00019 0.00000 0.01792 0.01783 0.26605 X16 -0.08772 0.00052 0.00000 0.00759 0.00799 -0.07973 Y16 2.24840 0.00412 0.00000 0.01369 0.01368 2.26208 Z16 -3.37669 -0.00823 0.00000 0.02113 0.01480 -3.36190 X17 -3.56520 -0.00667 0.00000 -0.07314 -0.08313 -3.64834 Y17 4.22385 0.01321 0.00000 0.01145 0.01145 4.23530 Z17 0.07930 0.00317 0.00000 -0.07571 -0.09310 -0.01380 X18 -3.56534 -0.00666 0.00000 -0.07301 -0.08299 -3.64833 Y18 -4.22380 -0.01321 0.00000 -0.01144 -0.01144 -4.23525 Z18 0.07923 0.00318 0.00000 -0.07553 -0.09289 -0.01365 X19 -0.08781 0.00051 0.00000 0.00761 0.00802 -0.07979 Y19 -2.24848 -0.00412 0.00000 -0.01360 -0.01361 -2.26209 Z19 -3.37665 -0.00823 0.00000 0.02108 0.01476 -3.36189 X20 4.62434 0.00139 0.00000 -0.01460 -0.01541 4.60893 Y20 -2.19970 -0.00350 0.00000 -0.01185 -0.01186 -2.21156 Z20 -2.93808 -0.00742 0.00000 -0.03205 -0.02384 -2.96193 X21 6.03874 0.00688 0.00000 0.05103 0.04098 6.07973 Y21 -2.18909 -0.00354 0.00000 -0.01868 -0.01868 -2.20776 Z21 0.05177 0.00346 0.00000 -0.04292 -0.03015 0.02162 X22 4.62436 0.00139 0.00000 -0.01460 -0.01541 4.60895 Y22 2.19969 0.00350 0.00000 0.01184 0.01184 2.21153 Z22 -2.93806 -0.00742 0.00000 -0.03204 -0.02384 -2.96191 X23 6.03875 0.00688 0.00000 0.05105 0.04100 6.07975 Y23 2.18904 0.00354 0.00000 0.01865 0.01865 2.20770 Z23 0.05180 0.00346 0.00000 -0.04292 -0.03015 0.02164 Item Value Threshold Converged? 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 9 minutes 40.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:54:16 2013.