Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/30334/Gau-14646.inp -scrdir=/home/scan-user-1/run/30334/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 14647. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 1-Nov-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4704076.cx1/rwf %NoSave %NoSave ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------------- Al2Me6 frequency analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.26372 1.72557 -0.10629 Al 1.31542 0. 0.00001 C 0. -0.2213 -1.70236 C 2.26385 -1.72551 0.10628 C 0. 0.22119 1.70239 C -2.26372 1.72557 -0.1063 C -2.26385 -1.72551 0.10628 Al -1.31542 0. 0. H 1.58826 2.57751 -0.25052 H 2.84067 1.92835 0.80492 H 2.9811 1.74184 -0.93699 H -0.84774 0.26159 -2.21015 H 0.84781 0.2615 -2.21013 H -0.00005 -1.27284 -2.0023 H 2.98135 -1.74167 0.93687 H 2.84068 -1.9283 -0.80501 H 1.58847 -2.57749 0.25065 H -0.8478 -0.26166 2.21013 H 0.00003 1.2727 2.00238 H 0.84775 -0.26173 2.21014 H -1.58826 2.57751 -0.25056 H -2.84064 1.92836 0.80493 H -2.98112 1.74183 -0.93697 H -2.98131 -1.74169 0.93691 H -2.84072 -1.92829 -0.80498 H -1.58845 -2.57749 0.25061 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 2.263722 1.725571 -0.106290 2 13 0 1.315421 -0.000003 0.000007 3 6 0 0.000001 -0.221302 -1.702362 4 6 0 2.263853 -1.725508 0.106277 5 6 0 -0.000003 0.221187 1.702385 6 6 0 -2.263722 1.725572 -0.106295 7 6 0 -2.263850 -1.725511 0.106280 8 13 0 -1.315424 -0.000004 -0.000001 9 1 0 1.588258 2.577512 -0.250517 10 1 0 2.840672 1.928345 0.804920 11 1 0 2.981098 1.741835 -0.936986 12 1 0 -0.847740 0.261591 -2.210152 13 1 0 0.847808 0.261497 -2.210133 14 1 0 -0.000046 -1.272835 -2.002295 15 1 0 2.981351 -1.741672 0.936869 16 1 0 2.840683 -1.928296 -0.805006 17 1 0 1.588468 -2.577486 0.250651 18 1 0 -0.847801 -0.261656 2.210129 19 1 0 0.000032 1.272701 2.002385 20 1 0 0.847746 -0.261726 2.210144 21 1 0 -1.588258 2.577506 -0.250557 22 1 0 -2.840642 1.928362 0.804930 23 1 0 -2.981124 1.741825 -0.936969 24 1 0 -2.981307 -1.741691 0.936907 25 1 0 -2.840722 -1.928287 -0.804977 26 1 0 -1.588454 -2.577489 0.250610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Al 1.971847 0.000000 3 C 3.385586 2.162721 0.000000 4 C 3.457619 1.971848 3.264787 0.000000 5 C 3.264801 2.162720 3.433380 3.385591 0.000000 6 C 4.527444 3.974817 3.385586 5.696848 3.264800 7 C 5.696847 3.974903 3.264790 4.527703 3.385585 8 Al 3.974820 2.630845 2.162718 3.974907 2.162724 9 H 1.096748 2.603994 3.530407 4.370322 3.447995 10 H 1.097403 2.587045 4.356243 3.764500 3.433550 11 H 1.097702 2.585814 3.650568 3.691247 4.262114 12 H 4.031212 3.103627 1.099864 4.358488 4.003528 13 H 2.928221 2.274151 1.099865 3.364391 4.003524 14 H 4.208315 2.712889 1.093472 3.126696 3.994591 15 H 3.691198 2.585816 4.262102 1.097701 3.650658 16 H 3.764549 2.587042 3.433446 1.097403 4.356235 17 H 4.370317 2.603996 3.448056 1.096748 3.530346 18 H 4.358491 3.103648 4.003496 4.031308 1.099865 19 H 3.126643 2.712847 3.994646 4.208250 1.093472 20 H 3.364551 2.274187 4.003500 2.928186 1.099865 21 H 3.947703 3.890718 3.530387 5.786365 3.448010 22 H 5.189025 4.651812 4.356239 6.316229 3.433526 23 H 5.310245 4.729925 3.650589 6.373425 4.262114 24 H 6.373421 4.730024 4.262103 5.310547 3.650619 25 H 6.316185 4.651860 3.433483 5.189238 4.356235 26 H 5.786446 3.890852 3.448029 3.948034 3.530356 6 7 8 9 10 6 C 0.000000 7 C 3.457624 0.000000 8 Al 1.971847 1.971847 0.000000 9 H 3.947702 5.786367 3.890722 0.000000 10 H 5.189053 6.316241 4.651834 1.761791 0.000000 11 H 5.310221 6.373411 4.729910 1.763406 1.757482 12 H 2.928218 3.364491 2.274187 3.890726 5.047089 13 H 4.031286 4.358484 3.103649 3.122865 3.980004 14 H 4.208264 3.126630 2.712840 4.518474 5.118368 15 H 6.373442 5.310581 4.730054 4.691049 3.675082 16 H 6.316162 5.189202 4.651835 4.709388 4.179180 17 H 5.786457 3.948045 3.890865 5.179302 4.709325 18 H 3.364480 2.928181 2.274161 4.477727 4.513928 19 H 3.126692 4.208284 2.712886 3.049682 3.151671 20 H 4.358495 4.031245 3.103634 3.829423 3.277624 21 H 1.096747 4.370322 2.603992 3.176516 4.599007 22 H 1.097402 3.764517 2.587045 4.598969 5.681314 23 H 1.097702 3.691242 2.585814 4.695619 6.079661 24 H 3.691221 1.097701 2.585814 6.398939 6.883460 25 H 3.764541 1.097401 2.587044 6.342359 7.052915 26 H 4.370321 1.096749 2.603993 6.075908 6.342472 11 12 13 14 15 11 H 0.000000 12 H 4.297915 0.000000 13 H 2.891925 1.695548 0.000000 14 H 4.371537 1.765291 1.765284 0.000000 15 H 3.955522 5.345909 4.297478 4.212745 0.000000 16 H 3.675187 4.513813 3.277366 3.151646 1.757482 17 H 4.691102 4.477836 3.829342 3.049796 1.763407 18 H 5.345912 4.451143 4.763139 4.414260 4.298144 19 H 4.212688 4.414355 4.414359 4.745231 4.371502 20 H 4.297659 4.763145 4.451136 4.414265 2.892013 21 H 4.695588 3.122794 3.890791 4.518421 6.398953 22 H 6.079615 3.980013 5.047148 5.118316 6.883470 23 H 5.962222 2.891957 4.298027 4.371489 7.155217 24 H 7.155187 4.297584 5.345909 4.212677 5.962658 25 H 6.883372 3.277508 4.513853 3.151607 6.079917 26 H 6.399043 3.829410 4.477775 3.049712 4.696026 16 17 18 19 20 16 H 0.000000 17 H 1.761789 0.000000 18 H 5.047142 3.890762 0.000000 19 H 5.118313 4.518367 1.765285 0.000000 20 H 3.979998 3.122663 1.695547 1.765290 0.000000 21 H 6.342333 6.075915 3.829372 3.049742 4.477768 22 H 7.052883 6.342469 3.277526 3.151701 4.513903 23 H 6.883360 6.399067 4.297584 4.212739 5.345913 24 H 6.079856 4.695992 2.891962 4.371520 4.298032 25 H 5.681405 4.599297 3.979982 5.118348 5.047096 26 H 4.599242 3.176922 3.122717 4.518403 3.890707 21 22 23 24 25 21 H 0.000000 22 H 1.761791 0.000000 23 H 1.763406 1.757482 0.000000 24 H 4.691068 3.675118 3.955540 0.000000 25 H 4.709376 4.179180 3.675168 1.757482 0.000000 26 H 5.179299 4.709346 4.691092 1.763406 1.761790 26 26 H 0.000000 Stoichiometry C6H18Al2 Framework group C1[X(C6H18Al2)] Deg. of freedom 72 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 2.263722 1.725571 -0.106290 2 13 0 1.315421 -0.000003 0.000007 3 6 0 0.000001 -0.221302 -1.702362 4 6 0 2.263853 -1.725508 0.106277 5 6 0 -0.000003 0.221187 1.702385 6 6 0 -2.263722 1.725572 -0.106295 7 6 0 -2.263850 -1.725511 0.106280 8 13 0 -1.315424 -0.000004 -0.000001 9 1 0 1.588258 2.577512 -0.250517 10 1 0 2.840672 1.928345 0.804920 11 1 0 2.981098 1.741835 -0.936986 12 1 0 -0.847740 0.261591 -2.210152 13 1 0 0.847808 0.261497 -2.210133 14 1 0 -0.000046 -1.272835 -2.002295 15 1 0 2.981351 -1.741672 0.936869 16 1 0 2.840683 -1.928296 -0.805006 17 1 0 1.588468 -2.577486 0.250651 18 1 0 -0.847801 -0.261656 2.210129 19 1 0 0.000032 1.272701 2.002385 20 1 0 0.847746 -0.261726 2.210144 21 1 0 -1.588258 2.577506 -0.250557 22 1 0 -2.840642 1.928362 0.804930 23 1 0 -2.981124 1.741825 -0.936969 24 1 0 -2.981307 -1.741691 0.936907 25 1 0 -2.840722 -1.928287 -0.804977 26 1 0 -1.588454 -2.577489 0.250610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520477 0.9625134 0.8119504 Standard basis: 6-31G(d,p) (6D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 398 primitive gaussians, 218 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.0472610506 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=290560944. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -724.425821286 A.U. after 12 cycles Convg = 0.5861D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 218 NOA= 40 NOB= 40 NVA= 178 NVB= 178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111 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=285751800. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=5. 78 vectors produced by pass 0 Test12= 8.79D-15 1.23D-09 XBig12= 7.98D+01 3.21D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.79D-15 1.23D-09 XBig12= 3.03D+00 4.37D-01. 78 vectors produced by pass 2 Test12= 8.79D-15 1.23D-09 XBig12= 1.82D-02 2.04D-02. 78 vectors produced by pass 3 Test12= 8.79D-15 1.23D-09 XBig12= 2.39D-05 8.60D-04. 78 vectors produced by pass 4 Test12= 8.79D-15 1.23D-09 XBig12= 2.33D-08 2.60D-05. 30 vectors produced by pass 5 Test12= 8.79D-15 1.23D-09 XBig12= 1.76D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.23D-09 XBig12= 8.46D-15 1.39D-08. Inverted reduced A of dimension 423 with in-core refinement. Isotropic polarizability for W= 0.000000 108.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.02371 -56.02370 -10.17964 -10.17964 -10.14147 Alpha occ. eigenvalues -- -10.14147 -10.14147 -10.14147 -4.10809 -4.10803 Alpha occ. eigenvalues -- -2.66402 -2.66396 -2.66159 -2.66101 -2.65770 Alpha occ. eigenvalues -- -2.65767 -0.71658 -0.70244 -0.66387 -0.65960 Alpha occ. eigenvalues -- -0.65656 -0.65521 -0.44051 -0.43270 -0.42094 Alpha occ. eigenvalues -- -0.41773 -0.41361 -0.38102 -0.37829 -0.37648 Alpha occ. eigenvalues -- -0.37164 -0.37079 -0.36953 -0.36773 -0.36769 Alpha occ. eigenvalues -- -0.30770 -0.28714 -0.28276 -0.25840 -0.25833 Alpha virt. eigenvalues -- 0.03845 0.04093 0.05705 0.06160 0.07593 Alpha virt. eigenvalues -- 0.08154 0.08236 0.09471 0.11529 0.11685 Alpha virt. eigenvalues -- 0.12194 0.14420 0.15223 0.15793 0.16817 Alpha virt. eigenvalues -- 0.17045 0.17407 0.17868 0.18768 0.20435 Alpha virt. eigenvalues -- 0.20952 0.21318 0.21846 0.25030 0.26161 Alpha virt. eigenvalues -- 0.27479 0.29287 0.30742 0.34765 0.37261 Alpha virt. eigenvalues -- 0.37610 0.37752 0.40034 0.40072 0.40774 Alpha virt. eigenvalues -- 0.49721 0.52201 0.53094 0.54761 0.56456 Alpha virt. eigenvalues -- 0.56960 0.59755 0.63112 0.65479 0.67682 Alpha virt. eigenvalues -- 0.68411 0.69106 0.69900 0.71466 0.71500 Alpha virt. eigenvalues -- 0.72476 0.73229 0.76985 0.77522 0.78170 Alpha virt. eigenvalues -- 0.79578 0.80464 0.81338 0.83019 0.86345 Alpha virt. eigenvalues -- 0.87164 0.87257 0.87909 0.89658 0.89856 Alpha virt. eigenvalues -- 0.90292 0.91337 0.91580 0.92467 0.93136 Alpha virt. eigenvalues -- 0.96069 0.98180 0.99601 1.00617 1.01952 Alpha virt. eigenvalues -- 1.02294 1.04185 1.05052 1.07293 1.09074 Alpha virt. eigenvalues -- 1.23830 1.28641 1.30981 1.31341 1.31930 Alpha virt. eigenvalues -- 1.37275 1.45438 1.48616 1.49091 1.50387 Alpha virt. eigenvalues -- 1.51007 1.52380 1.53259 1.54862 1.59326 Alpha virt. eigenvalues -- 1.61963 1.64845 1.72151 1.81737 1.83325 Alpha virt. eigenvalues -- 1.98424 2.02844 2.03666 2.04517 2.06805 Alpha virt. eigenvalues -- 2.06805 2.06807 2.06837 2.08815 2.09542 Alpha virt. eigenvalues -- 2.09617 2.11285 2.13171 2.13472 2.14167 Alpha virt. eigenvalues -- 2.14246 2.14641 2.14829 2.15557 2.16364 Alpha virt. eigenvalues -- 2.16842 2.17167 2.20441 2.23616 2.29965 Alpha virt. eigenvalues -- 2.32833 2.33512 2.33572 2.34023 2.35444 Alpha virt. eigenvalues -- 2.36695 2.37645 2.38031 2.39044 2.40458 Alpha virt. eigenvalues -- 2.44063 2.69096 2.69689 2.71632 2.71888 Alpha virt. eigenvalues -- 2.72244 2.73660 2.78564 2.78840 2.80677 Alpha virt. eigenvalues -- 2.80742 2.82819 2.83068 2.83117 2.83139 Alpha virt. eigenvalues -- 2.83713 2.84015 2.84183 2.84365 3.15451 Alpha virt. eigenvalues -- 3.17324 3.19324 3.20829 3.20870 3.22351 Alpha virt. eigenvalues -- 3.42814 3.43166 3.43480 3.43692 3.44907 Alpha virt. eigenvalues -- 3.45603 3.46018 3.46076 3.46654 3.47424 Alpha virt. eigenvalues -- 3.47573 3.48383 4.38310 4.44176 4.44602 Alpha virt. eigenvalues -- 4.44664 4.45258 4.51464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073052 0.424299 -0.010559 -0.012212 -0.010117 -0.000142 2 Al 0.424299 11.262908 0.186983 0.424299 0.186981 -0.003939 3 C -0.010559 0.186983 5.281009 -0.010117 -0.026488 -0.010559 4 C -0.012212 0.424299 -0.010117 5.073053 -0.010559 0.000007 5 C -0.010117 0.186981 -0.026488 -0.010559 5.281017 -0.010117 6 C -0.000142 -0.003939 -0.010559 0.000007 -0.010117 5.073051 7 C 0.000007 -0.003939 -0.010117 -0.000141 -0.010559 -0.012212 8 Al -0.003939 -0.007807 0.186982 -0.003939 0.186982 0.424299 9 H 0.365267 -0.010094 -0.000151 0.000391 -0.000527 -0.000018 10 H 0.369667 -0.020290 0.000422 -0.000210 -0.000082 0.000002 11 H 0.367937 -0.023884 -0.000221 -0.000251 0.000386 0.000000 12 H 0.000238 -0.015052 0.342592 0.000529 0.000656 -0.004142 13 H -0.004142 0.008266 0.342587 -0.002172 0.000656 0.000238 14 H 0.000319 -0.006008 0.385036 -0.001805 0.000260 0.000318 15 H -0.000251 -0.023886 0.000386 0.367938 -0.000221 0.000000 16 H -0.000210 -0.020288 -0.000082 0.369667 0.000422 0.000000 17 H 0.000391 -0.010095 -0.000527 0.365267 -0.000151 0.000000 18 H 0.000529 -0.015052 0.000656 0.000238 0.342588 -0.002171 19 H -0.001805 -0.006005 0.000260 0.000318 0.385036 -0.001805 20 H -0.002171 0.008265 0.000656 -0.004142 0.342592 0.000529 21 H -0.000018 -0.005183 -0.000151 0.000000 -0.000527 0.365267 22 H 0.000002 0.001060 0.000422 0.000000 -0.000082 0.369667 23 H 0.000000 0.001995 -0.000221 0.000000 0.000386 0.367938 24 H 0.000000 0.001995 0.000386 0.000000 -0.000221 -0.000251 25 H 0.000000 0.001059 -0.000082 0.000002 0.000422 -0.000210 26 H 0.000000 -0.005182 -0.000527 -0.000018 -0.000151 0.000391 7 8 9 10 11 12 1 C 0.000007 -0.003939 0.365267 0.369667 0.367937 0.000238 2 Al -0.003939 -0.007807 -0.010094 -0.020290 -0.023884 -0.015052 3 C -0.010117 0.186982 -0.000151 0.000422 -0.000221 0.342592 4 C -0.000141 -0.003939 0.000391 -0.000210 -0.000251 0.000529 5 C -0.010559 0.186982 -0.000527 -0.000082 0.000386 0.000656 6 C -0.012212 0.424299 -0.000018 0.000002 0.000000 -0.004142 7 C 5.073054 0.424299 0.000000 0.000000 0.000000 -0.002171 8 Al 0.424299 11.262906 -0.005183 0.001060 0.001995 0.008265 9 H 0.000000 -0.005183 0.591367 -0.025518 -0.025591 0.000011 10 H 0.000000 0.001060 -0.025518 0.591860 -0.024194 -0.000004 11 H 0.000000 0.001995 -0.025591 -0.024194 0.597981 -0.000018 12 H -0.002171 0.008265 0.000011 -0.000004 -0.000018 0.563344 13 H 0.000529 -0.015052 -0.000199 0.000111 0.000677 -0.018143 14 H -0.001805 -0.006006 -0.000002 -0.000003 -0.000025 -0.025655 15 H 0.000000 0.001995 0.000007 -0.000126 -0.000022 -0.000007 16 H 0.000002 0.001059 0.000002 0.000004 -0.000126 -0.000012 17 H -0.000018 -0.005182 -0.000004 0.000002 0.000007 -0.000009 18 H -0.004142 0.008266 -0.000009 -0.000012 -0.000007 0.000010 19 H 0.000318 -0.006007 0.000187 0.000076 0.000049 0.000004 20 H 0.000238 -0.015052 0.000087 -0.000318 0.000054 -0.000012 21 H 0.000391 -0.010094 0.000564 0.000000 0.000001 -0.000199 22 H -0.000210 -0.020289 0.000000 0.000000 0.000000 0.000111 23 H -0.000251 -0.023885 0.000001 0.000000 0.000000 0.000677 24 H 0.367938 -0.023885 0.000000 0.000000 0.000000 0.000054 25 H 0.369667 -0.020289 0.000000 0.000000 0.000000 -0.000318 26 H 0.365266 -0.010094 0.000000 0.000000 0.000000 0.000087 13 14 15 16 17 18 1 C -0.004142 0.000319 -0.000251 -0.000210 0.000391 0.000529 2 Al 0.008266 -0.006008 -0.023886 -0.020288 -0.010095 -0.015052 3 C 0.342587 0.385036 0.000386 -0.000082 -0.000527 0.000656 4 C -0.002172 -0.001805 0.367938 0.369667 0.365267 0.000238 5 C 0.000656 0.000260 -0.000221 0.000422 -0.000151 0.342588 6 C 0.000238 0.000318 0.000000 0.000000 0.000000 -0.002171 7 C 0.000529 -0.001805 0.000000 0.000002 -0.000018 -0.004142 8 Al -0.015052 -0.006006 0.001995 0.001059 -0.005182 0.008266 9 H -0.000199 -0.000002 0.000007 0.000002 -0.000004 -0.000009 10 H 0.000111 -0.000003 -0.000126 0.000004 0.000002 -0.000012 11 H 0.000677 -0.000025 -0.000022 -0.000126 0.000007 -0.000007 12 H -0.018143 -0.025655 -0.000007 -0.000012 -0.000009 0.000010 13 H 0.563348 -0.025653 0.000054 -0.000318 0.000087 -0.000012 14 H -0.025653 0.520913 0.000049 0.000076 0.000187 0.000004 15 H 0.000054 0.000049 0.597979 -0.024194 -0.025591 -0.000018 16 H -0.000318 0.000076 -0.024194 0.591858 -0.025518 -0.000004 17 H 0.000087 0.000187 -0.025591 -0.025518 0.591368 0.000011 18 H -0.000012 0.000004 -0.000018 -0.000004 0.000011 0.563346 19 H 0.000004 0.000003 -0.000025 -0.000003 -0.000002 -0.025653 20 H 0.000010 0.000004 0.000677 0.000111 -0.000199 -0.018143 21 H 0.000011 -0.000002 0.000000 0.000000 0.000000 0.000087 22 H -0.000004 -0.000003 0.000000 0.000000 0.000000 -0.000318 23 H -0.000018 -0.000025 0.000000 0.000000 0.000000 0.000054 24 H -0.000007 0.000049 0.000000 0.000000 0.000001 0.000677 25 H -0.000012 0.000076 0.000000 0.000000 0.000000 0.000111 26 H -0.000009 0.000187 0.000001 0.000000 0.000563 -0.000199 19 20 21 22 23 24 1 C -0.001805 -0.002171 -0.000018 0.000002 0.000000 0.000000 2 Al -0.006005 0.008265 -0.005183 0.001060 0.001995 0.001995 3 C 0.000260 0.000656 -0.000151 0.000422 -0.000221 0.000386 4 C 0.000318 -0.004142 0.000000 0.000000 0.000000 0.000000 5 C 0.385036 0.342592 -0.000527 -0.000082 0.000386 -0.000221 6 C -0.001805 0.000529 0.365267 0.369667 0.367938 -0.000251 7 C 0.000318 0.000238 0.000391 -0.000210 -0.000251 0.367938 8 Al -0.006007 -0.015052 -0.010094 -0.020289 -0.023885 -0.023885 9 H 0.000187 0.000087 0.000564 0.000000 0.000001 0.000000 10 H 0.000076 -0.000318 0.000000 0.000000 0.000000 0.000000 11 H 0.000049 0.000054 0.000001 0.000000 0.000000 0.000000 12 H 0.000004 -0.000012 -0.000199 0.000111 0.000677 0.000054 13 H 0.000004 0.000010 0.000011 -0.000004 -0.000018 -0.000007 14 H 0.000003 0.000004 -0.000002 -0.000003 -0.000025 0.000049 15 H -0.000025 0.000677 0.000000 0.000000 0.000000 0.000000 16 H -0.000003 0.000111 0.000000 0.000000 0.000000 0.000000 17 H -0.000002 -0.000199 0.000000 0.000000 0.000000 0.000001 18 H -0.025653 -0.018143 0.000087 -0.000318 0.000054 0.000677 19 H 0.520911 -0.025655 0.000187 0.000076 0.000049 -0.000025 20 H -0.025655 0.563343 -0.000009 -0.000012 -0.000007 -0.000018 21 H 0.000187 -0.000009 0.591366 -0.025518 -0.025591 0.000007 22 H 0.000076 -0.000012 -0.025518 0.591859 -0.024194 -0.000126 23 H 0.000049 -0.000007 -0.025591 -0.024194 0.597982 -0.000022 24 H -0.000025 -0.000018 0.000007 -0.000126 -0.000022 0.597979 25 H -0.000003 -0.000004 0.000002 0.000004 -0.000126 -0.024194 26 H -0.000002 0.000011 -0.000004 0.000002 0.000007 -0.025591 25 26 1 C 0.000000 0.000000 2 Al 0.001059 -0.005182 3 C -0.000082 -0.000527 4 C 0.000002 -0.000018 5 C 0.000422 -0.000151 6 C -0.000210 0.000391 7 C 0.369667 0.365266 8 Al -0.020289 -0.010094 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H -0.000318 0.000087 13 H -0.000012 -0.000009 14 H 0.000076 0.000187 15 H 0.000000 0.000001 16 H 0.000000 0.000000 17 H 0.000000 0.000563 18 H 0.000111 -0.000199 19 H -0.000003 -0.000002 20 H -0.000004 0.000011 21 H 0.000002 -0.000004 22 H 0.000004 0.000002 23 H -0.000126 0.000007 24 H -0.024194 -0.025591 25 H 0.591858 -0.025518 26 H -0.025518 0.591368 Mulliken atomic charges: 1 1 C -0.556141 2 Al 0.668592 3 C -0.658576 4 C -0.556142 5 C -0.658582 6 C -0.556141 7 C -0.556143 8 Al 0.668595 9 H 0.109411 10 H 0.107553 11 H 0.105250 12 H 0.149164 13 H 0.149164 14 H 0.159508 15 H 0.105253 16 H 0.107554 17 H 0.109411 18 H 0.149164 19 H 0.159509 20 H 0.149165 21 H 0.109412 22 H 0.107553 23 H 0.105250 24 H 0.105252 25 H 0.107554 26 H 0.109411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233926 2 Al 0.668592 3 C -0.200740 4 C -0.233925 5 C -0.200744 6 C -0.233926 7 C -0.233925 8 Al 0.668595 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.379417 2 Al 1.354307 3 C -0.573859 4 C -0.379415 5 C -0.573862 6 C -0.379417 7 C -0.379416 8 Al 1.354308 9 H -0.006185 10 H -0.010037 11 H -0.012465 12 H 0.015153 13 H 0.015152 14 H 0.005453 15 H -0.012464 16 H -0.010037 17 H -0.006186 18 H 0.015153 19 H 0.005453 20 H 0.015154 21 H -0.006184 22 H -0.010037 23 H -0.012465 24 H -0.012464 25 H -0.010035 26 H -0.006187 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.408103 2 Al 1.354307 3 C -0.538102 4 C -0.408102 5 C -0.538102 6 C -0.408103 7 C -0.408102 8 Al 1.354308 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1750.5953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.7432 YY= -72.6095 ZZ= -62.7991 XY= 0.0000 XZ= 0.0000 YZ= 0.2533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3592 YY= -3.2256 ZZ= 6.5848 XY= 0.0000 XZ= 0.0000 YZ= 0.2533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0010 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.0009 XXZ= 0.0002 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1388.3983 YYYY= -763.2149 ZZZZ= -412.2346 XXXY= 0.0003 XXXZ= 0.0003 YYYX= 0.0002 YYYZ= 5.8079 ZZZX= -0.0006 ZZZY= -1.8862 XXYY= -388.7169 XXZZ= -272.8102 YYZZ= -189.3297 XXYZ= 2.2879 YYXZ= 0.0003 ZZXY= -0.0001 N-N= 5.390472610506D+02 E-N=-2.787087710740D+03 KE= 7.199504590125D+02 Exact polarizability: 117.590 0.000 107.304 0.000 -0.054 100.001 Approx polarizability: 150.269 0.000 142.596 0.000 -0.412 145.849 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 --- -19.5318 -12.3426 -6.4479 -0.0017 -0.0015 0.0013 Low frequencies --- 42.5772 99.5378 110.2157 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 -- 42.5772 99.5378 110.2086 Red. masses -- 2.8506 2.5029 1.0443 Frc consts -- 0.0030 0.0146 0.0075 IR Inten -- 1.0154 0.0193 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.08 0.02 0.01 0.00 0.18 -0.02 0.01 0.01 2 13 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.14 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 4 6 -0.16 -0.08 0.02 0.01 0.00 -0.18 -0.02 -0.01 -0.01 5 6 0.00 0.14 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 6 6 -0.16 -0.08 0.02 0.01 0.00 -0.18 0.02 0.01 0.01 7 6 0.16 -0.08 0.02 0.01 0.00 0.18 0.02 -0.01 -0.01 8 13 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.24 -0.01 0.04 0.02 0.03 0.32 -0.02 -0.03 -0.26 10 1 0.19 -0.15 0.01 0.01 -0.14 0.21 -0.25 0.15 0.13 11 1 0.15 -0.13 0.01 0.01 0.12 0.19 0.18 -0.07 0.18 12 1 0.00 0.18 0.01 0.02 0.02 -0.02 0.00 0.01 0.00 13 1 0.00 0.18 0.01 0.02 -0.02 0.02 0.00 0.01 0.00 14 1 0.00 0.16 -0.10 -0.01 0.00 0.00 0.00 0.01 -0.01 15 1 -0.15 -0.13 0.01 0.01 -0.12 -0.19 0.18 0.07 -0.18 16 1 -0.19 -0.15 0.01 0.01 0.14 -0.21 -0.25 -0.15 -0.13 17 1 -0.24 -0.01 0.04 0.02 -0.03 -0.32 -0.02 0.03 0.26 18 1 0.00 0.18 0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 19 1 0.00 0.16 -0.10 -0.01 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.18 0.01 0.02 0.02 -0.02 0.00 -0.01 0.00 21 1 -0.24 -0.01 0.04 0.02 -0.03 -0.32 0.02 -0.03 -0.27 22 1 -0.19 -0.15 0.01 0.01 0.14 -0.21 0.26 0.15 0.13 23 1 -0.15 -0.13 0.01 0.01 -0.12 -0.19 -0.18 -0.07 0.19 24 1 0.15 -0.13 0.01 0.01 0.12 0.19 -0.18 0.07 -0.19 25 1 0.19 -0.15 0.01 0.01 -0.14 0.21 0.26 -0.15 -0.13 26 1 0.24 -0.01 0.04 0.02 0.03 0.32 0.02 0.03 0.27 4 5 6 A A A Frequencies -- 110.6808 114.8235 115.6169 Red. masses -- 1.0365 1.0274 1.0157 Frc consts -- 0.0075 0.0080 0.0080 IR Inten -- 0.4696 0.0000 0.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.01 2 13 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 4 6 0.01 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 6 6 0.01 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.01 7 6 0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 8 13 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.03 0.25 0.00 0.04 0.29 0.02 -0.04 -0.27 10 1 0.25 -0.14 -0.14 0.22 -0.14 -0.09 -0.23 0.13 0.13 11 1 -0.20 0.07 -0.20 -0.18 0.10 -0.14 0.21 -0.10 0.19 12 1 -0.04 -0.05 0.01 -0.07 -0.11 0.01 0.00 0.02 0.00 13 1 -0.04 0.05 -0.01 -0.07 0.11 -0.01 0.00 0.02 0.00 14 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.01 -0.02 15 1 -0.20 -0.07 0.20 0.18 0.10 -0.14 -0.21 -0.10 0.19 16 1 0.25 0.14 0.14 -0.22 -0.14 -0.09 0.23 0.13 0.13 17 1 0.00 -0.03 -0.25 0.00 0.04 0.28 -0.02 -0.04 -0.27 18 1 -0.04 0.05 -0.01 0.07 -0.11 0.01 0.00 0.02 0.00 19 1 0.04 0.00 0.00 -0.13 0.00 0.00 0.00 0.01 -0.02 20 1 -0.04 -0.05 0.01 0.07 0.11 -0.01 0.00 0.02 0.00 21 1 0.00 -0.03 -0.25 0.00 -0.04 -0.29 -0.02 -0.03 -0.27 22 1 0.24 0.14 0.14 0.22 0.14 0.09 0.23 0.13 0.13 23 1 -0.19 -0.07 0.19 -0.18 -0.10 0.15 -0.21 -0.10 0.18 24 1 -0.19 0.07 -0.19 0.18 -0.10 0.15 0.21 -0.10 0.18 25 1 0.24 -0.14 -0.14 -0.22 0.14 0.09 -0.23 0.13 0.12 26 1 0.00 0.03 0.25 0.00 -0.04 -0.29 0.02 -0.03 -0.27 7 8 9 A A A Frequencies -- 128.5198 135.5621 138.9239 Red. masses -- 1.1346 2.3636 1.0240 Frc consts -- 0.0110 0.0256 0.0116 IR Inten -- 5.1444 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.15 -0.07 0.03 -0.02 0.00 0.00 2 13 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 3 6 -0.02 0.00 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 4 6 0.03 0.03 -0.01 0.15 0.07 -0.03 0.02 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 6 6 0.03 0.03 -0.01 -0.15 -0.07 0.03 -0.02 0.00 0.00 7 6 0.03 -0.03 0.01 -0.15 0.07 -0.03 0.02 0.00 0.00 8 13 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 9 1 0.08 0.00 -0.05 0.28 0.01 -0.06 -0.04 0.00 0.09 10 1 0.00 -0.03 0.03 0.09 -0.12 0.08 0.06 -0.03 -0.04 11 1 0.08 -0.09 0.04 0.24 -0.18 0.10 -0.09 0.05 -0.06 12 1 -0.24 -0.33 0.05 0.00 -0.05 0.00 0.23 0.33 -0.05 13 1 -0.24 0.33 -0.05 0.00 -0.05 0.00 0.23 -0.33 0.05 14 1 0.32 0.00 0.00 0.00 -0.05 0.05 -0.33 0.00 0.00 15 1 0.08 0.09 -0.05 0.24 0.18 -0.10 0.09 0.05 -0.06 16 1 -0.01 0.03 -0.03 0.09 0.12 -0.08 -0.06 -0.03 -0.04 17 1 0.08 0.00 0.05 0.28 -0.01 0.06 0.04 0.00 0.09 18 1 -0.24 0.33 -0.05 0.00 0.05 0.00 -0.23 0.33 -0.05 19 1 0.32 0.00 0.00 0.00 0.05 -0.05 0.33 0.00 0.00 20 1 -0.24 -0.33 0.05 0.00 0.05 0.00 -0.23 -0.33 0.05 21 1 0.08 0.00 0.05 -0.28 0.01 -0.06 -0.04 0.00 -0.09 22 1 -0.01 0.03 -0.03 -0.09 -0.12 0.08 0.06 0.03 0.04 23 1 0.08 0.09 -0.04 -0.24 -0.18 0.10 -0.09 -0.05 0.06 24 1 0.08 -0.09 0.05 -0.24 0.18 -0.10 0.09 -0.05 0.06 25 1 -0.01 -0.03 0.03 -0.09 0.12 -0.08 -0.06 0.03 0.04 26 1 0.08 0.00 -0.05 -0.28 -0.01 0.06 0.04 0.00 -0.09 10 11 12 A A A Frequencies -- 151.5878 163.7036 165.1516 Red. masses -- 3.4062 2.5212 1.8828 Frc consts -- 0.0461 0.0398 0.0303 IR Inten -- 0.0000 6.8236 5.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.09 0.01 -0.01 -0.13 -0.08 0.08 0.00 2 13 0.00 0.10 0.14 0.00 0.01 0.10 0.07 0.00 0.00 3 6 0.03 0.00 0.00 0.00 0.02 0.11 0.06 0.00 0.00 4 6 -0.10 0.04 -0.09 -0.01 -0.01 -0.13 -0.08 -0.08 0.00 5 6 -0.03 0.00 0.00 0.00 0.02 0.11 0.06 0.00 0.00 6 6 0.10 -0.04 0.09 -0.01 -0.01 -0.13 -0.08 -0.08 0.00 7 6 -0.10 -0.04 0.09 0.01 -0.01 -0.13 -0.08 0.08 0.00 8 13 0.00 -0.10 -0.14 0.00 0.01 0.10 0.07 0.00 0.00 9 1 0.16 0.07 -0.16 0.01 -0.03 -0.25 -0.22 -0.02 0.04 10 1 0.17 0.11 -0.15 0.07 0.15 -0.21 -0.08 0.15 -0.01 11 1 0.05 -0.15 -0.13 -0.04 -0.18 -0.18 -0.11 0.21 -0.02 12 1 0.12 -0.01 -0.17 0.00 0.02 0.12 -0.08 -0.22 0.02 13 1 0.12 0.01 0.17 0.00 0.02 0.12 -0.08 0.22 -0.02 14 1 0.12 0.00 0.00 0.00 0.02 0.11 0.29 0.00 0.00 15 1 -0.05 -0.15 -0.14 0.04 -0.18 -0.18 -0.11 -0.21 0.02 16 1 -0.17 0.11 -0.15 -0.07 0.15 -0.21 -0.08 -0.15 0.01 17 1 -0.16 0.07 -0.16 -0.01 -0.03 -0.25 -0.22 0.02 -0.04 18 1 -0.12 -0.01 -0.17 0.00 0.02 0.12 -0.08 0.22 -0.02 19 1 -0.12 0.00 0.00 0.00 0.02 0.11 0.29 0.00 0.00 20 1 -0.12 0.01 0.17 0.00 0.02 0.12 -0.08 -0.22 0.02 21 1 0.16 -0.07 0.16 -0.01 -0.03 -0.25 -0.22 0.02 -0.04 22 1 0.17 -0.11 0.15 -0.07 0.15 -0.21 -0.08 -0.16 0.01 23 1 0.05 0.15 0.14 0.04 -0.18 -0.18 -0.11 -0.21 0.02 24 1 -0.05 0.15 0.14 -0.04 -0.18 -0.18 -0.11 0.21 -0.02 25 1 -0.17 -0.11 0.15 0.07 0.15 -0.21 -0.08 0.15 -0.01 26 1 -0.16 -0.07 0.16 0.01 -0.03 -0.25 -0.22 -0.02 0.04 13 14 15 A A A Frequencies -- 168.5124 169.7802 204.6801 Red. masses -- 3.4222 2.3310 2.3601 Frc consts -- 0.0573 0.0396 0.0583 IR Inten -- 0.0000 0.0000 2.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 0.06 0.03 -0.02 -0.09 -0.09 -0.03 0.00 2 13 0.00 0.11 -0.12 0.01 0.00 0.00 0.00 -0.08 0.01 3 6 -0.04 0.00 0.00 0.00 0.20 -0.03 0.00 0.17 -0.03 4 6 -0.12 0.06 0.06 0.03 0.02 0.09 0.09 -0.03 0.00 5 6 0.04 0.00 0.00 0.00 -0.20 0.03 0.00 0.17 -0.03 6 6 0.12 -0.06 -0.06 -0.03 -0.02 -0.09 0.09 -0.03 0.00 7 6 -0.12 -0.06 -0.06 -0.03 0.02 0.09 -0.09 -0.03 0.00 8 13 0.00 -0.11 0.12 -0.01 0.00 0.00 0.00 -0.08 0.01 9 1 0.23 0.15 0.09 0.05 -0.02 -0.17 -0.18 -0.10 0.03 10 1 0.07 -0.10 0.13 0.06 0.06 -0.13 -0.07 0.03 -0.02 11 1 0.20 0.06 0.12 0.01 -0.13 -0.12 -0.12 0.05 -0.03 12 1 -0.02 0.12 0.07 0.00 0.28 0.05 0.00 0.29 0.08 13 1 -0.02 -0.12 -0.07 0.00 0.28 0.05 0.00 0.29 0.08 14 1 -0.17 0.00 0.00 0.00 0.25 -0.20 0.00 0.24 -0.27 15 1 -0.20 0.06 0.12 0.01 0.13 0.12 0.12 0.05 -0.03 16 1 -0.07 -0.10 0.13 0.06 -0.06 0.13 0.07 0.03 -0.02 17 1 -0.23 0.15 0.09 0.05 0.02 0.17 0.18 -0.10 0.03 18 1 0.02 0.12 0.07 0.00 -0.28 -0.05 0.00 0.29 0.08 19 1 0.17 0.00 0.00 0.00 -0.25 0.20 0.00 0.24 -0.27 20 1 0.02 -0.12 -0.07 0.00 -0.28 -0.05 0.00 0.29 0.08 21 1 0.23 -0.15 -0.09 -0.05 -0.02 -0.17 0.18 -0.10 0.03 22 1 0.07 0.10 -0.13 -0.06 0.06 -0.13 0.07 0.03 -0.02 23 1 0.20 -0.06 -0.12 -0.01 -0.13 -0.12 0.12 0.05 -0.03 24 1 -0.20 -0.06 -0.12 -0.01 0.13 0.12 -0.12 0.05 -0.03 25 1 -0.07 0.10 -0.13 -0.06 -0.06 0.13 -0.07 0.03 -0.02 26 1 -0.23 -0.15 -0.09 -0.05 0.02 0.17 -0.18 -0.10 0.03 16 17 18 A A A Frequencies -- 296.8838 312.2442 353.7424 Red. masses -- 4.2551 5.0838 2.9614 Frc consts -- 0.2210 0.2920 0.2183 IR Inten -- 0.0000 0.0000 61.6687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.08 0.14 -0.01 -0.04 -0.05 0.00 2 13 0.00 0.00 -0.12 0.22 0.00 0.00 -0.10 0.00 0.00 3 6 0.33 0.00 0.00 0.00 0.01 0.13 0.24 0.00 0.00 4 6 -0.01 0.00 -0.05 0.08 -0.14 0.01 -0.04 0.05 0.00 5 6 -0.33 0.00 0.00 0.00 -0.01 -0.13 0.24 0.00 0.00 6 6 0.01 0.00 0.05 -0.08 0.14 -0.01 -0.04 0.05 0.00 7 6 -0.01 0.00 0.05 -0.08 -0.14 0.01 -0.04 -0.05 0.00 8 13 0.00 0.00 0.12 -0.22 0.00 0.00 -0.10 0.00 0.00 9 1 0.03 0.01 -0.09 -0.11 0.00 0.01 0.01 -0.01 0.00 10 1 0.06 0.04 -0.10 0.05 0.27 -0.02 -0.03 -0.07 0.00 11 1 -0.03 -0.09 -0.09 0.05 0.30 -0.03 -0.04 -0.09 0.00 12 1 0.28 -0.03 0.07 0.02 0.02 0.10 0.32 -0.04 -0.17 13 1 0.28 0.03 -0.07 -0.02 0.02 0.10 0.32 0.04 0.17 14 1 0.35 0.00 0.00 0.00 0.03 0.08 0.36 0.00 0.00 15 1 0.03 -0.09 -0.09 0.05 -0.30 0.03 -0.04 0.09 0.00 16 1 -0.06 0.04 -0.10 0.05 -0.27 0.02 -0.03 0.07 0.00 17 1 -0.03 0.01 -0.09 -0.11 0.00 -0.01 0.01 0.01 0.00 18 1 -0.28 -0.03 0.07 0.02 -0.02 -0.10 0.32 0.04 0.17 19 1 -0.35 0.00 0.00 0.00 -0.03 -0.08 0.36 0.00 0.00 20 1 -0.28 0.03 -0.07 -0.02 -0.02 -0.10 0.32 -0.04 -0.17 21 1 0.03 -0.01 0.09 0.11 0.00 0.01 0.01 0.01 0.00 22 1 0.06 -0.04 0.10 -0.05 0.27 -0.02 -0.03 0.07 0.00 23 1 -0.03 0.09 0.09 -0.05 0.30 -0.03 -0.04 0.09 0.00 24 1 0.03 0.09 0.09 -0.05 -0.30 0.03 -0.04 -0.09 0.00 25 1 -0.06 -0.04 0.10 -0.05 -0.27 0.02 -0.03 -0.07 0.00 26 1 -0.03 -0.01 0.09 0.11 0.00 -0.01 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 443.4390 480.6672 558.3961 Red. masses -- 4.2671 3.9332 3.8626 Frc consts -- 0.4944 0.5354 0.7096 IR Inten -- 0.0000 58.4955 93.2549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 0.00 0.01 0.03 -0.09 -0.20 0.01 2 13 -0.05 0.00 0.00 0.00 0.01 0.14 0.12 0.00 0.00 3 6 0.00 0.05 0.36 0.00 -0.04 -0.28 -0.03 0.00 0.00 4 6 -0.04 0.06 0.00 0.00 0.01 0.03 -0.09 0.20 -0.01 5 6 0.00 -0.05 -0.36 0.00 -0.04 -0.28 -0.03 0.00 0.00 6 6 0.04 -0.06 0.00 0.00 0.01 0.03 -0.09 0.20 -0.01 7 6 0.04 0.06 0.00 0.00 0.01 0.03 -0.09 -0.20 0.01 8 13 0.05 0.00 0.00 0.00 0.01 0.14 0.12 0.00 0.00 9 1 -0.02 -0.04 -0.01 0.01 0.00 -0.08 -0.19 -0.29 0.01 10 1 -0.02 -0.05 -0.01 0.11 0.17 -0.07 -0.11 -0.15 0.01 11 1 -0.05 -0.09 0.00 -0.09 -0.16 -0.05 -0.11 -0.15 0.00 12 1 0.03 0.05 0.32 -0.03 -0.06 -0.25 0.01 -0.02 -0.08 13 1 -0.03 0.05 0.32 0.03 -0.06 -0.25 0.01 0.02 0.08 14 1 0.00 0.06 0.34 0.00 -0.05 -0.28 0.01 0.00 0.00 15 1 -0.05 0.09 0.00 0.09 -0.16 -0.05 -0.11 0.15 0.00 16 1 -0.02 0.05 0.01 -0.11 0.17 -0.07 -0.11 0.15 -0.01 17 1 -0.02 0.04 0.01 -0.01 0.00 -0.08 -0.19 0.29 -0.01 18 1 0.03 -0.05 -0.32 0.03 -0.06 -0.25 0.01 0.02 0.08 19 1 0.00 -0.06 -0.34 0.00 -0.05 -0.28 0.01 0.00 0.00 20 1 -0.03 -0.05 -0.32 -0.03 -0.06 -0.25 0.01 -0.02 -0.08 21 1 0.02 -0.04 -0.01 -0.01 0.00 -0.08 -0.19 0.29 -0.01 22 1 0.02 -0.05 -0.01 -0.11 0.17 -0.07 -0.11 0.15 -0.01 23 1 0.05 -0.09 0.00 0.09 -0.16 -0.05 -0.11 0.15 0.00 24 1 0.05 0.09 0.00 -0.09 -0.16 -0.05 -0.11 -0.15 0.00 25 1 0.02 0.05 0.01 0.11 0.17 -0.07 -0.11 -0.15 0.01 26 1 0.02 0.04 0.01 0.01 0.00 -0.08 -0.19 -0.29 0.01 22 23 24 A A A Frequencies -- 571.5517 587.0785 608.1418 Red. masses -- 1.0946 3.6695 1.2320 Frc consts -- 0.2107 0.7452 0.2685 IR Inten -- 0.0000 0.0000 0.6092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.06 -0.18 0.01 -0.07 0.00 0.00 2 13 0.00 0.01 0.02 0.14 0.00 0.00 0.00 0.02 0.00 3 6 0.03 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.01 4 6 0.02 0.01 0.03 -0.06 0.18 -0.01 0.07 0.00 0.00 5 6 -0.03 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 0.01 6 6 -0.02 -0.01 -0.03 0.06 -0.18 0.01 0.07 0.00 0.00 7 6 0.02 -0.01 -0.03 0.06 0.18 -0.01 -0.07 0.00 0.00 8 13 0.00 -0.01 -0.02 -0.14 0.00 0.00 0.00 0.02 0.00 9 1 0.06 0.05 -0.07 -0.24 -0.32 0.03 0.23 0.22 -0.01 10 1 0.09 0.07 -0.06 -0.12 -0.10 0.02 0.01 -0.22 0.00 11 1 -0.08 -0.20 -0.04 -0.08 -0.03 0.00 -0.01 -0.25 0.03 12 1 -0.16 0.05 0.35 0.01 0.00 -0.03 0.01 0.08 0.08 13 1 -0.16 -0.05 -0.35 -0.01 0.00 -0.03 -0.01 0.08 0.08 14 1 -0.21 0.00 0.00 0.00 0.01 -0.09 0.00 0.03 -0.18 15 1 0.08 -0.20 -0.04 -0.08 0.03 0.00 0.01 -0.25 0.03 16 1 -0.09 0.07 -0.06 -0.12 0.10 -0.02 -0.01 -0.22 0.00 17 1 -0.06 0.05 -0.07 -0.24 0.32 -0.03 -0.23 0.22 -0.01 18 1 0.16 0.05 0.35 0.01 0.00 0.03 -0.01 0.08 0.08 19 1 0.21 0.00 0.00 0.00 -0.01 0.09 0.00 0.03 -0.18 20 1 0.16 -0.05 -0.35 -0.01 0.00 0.03 0.01 0.08 0.08 21 1 0.06 -0.05 0.07 0.24 -0.32 0.03 -0.23 0.22 -0.01 22 1 0.09 -0.07 0.06 0.12 -0.10 0.02 -0.01 -0.22 0.00 23 1 -0.08 0.20 0.04 0.08 -0.03 0.00 0.01 -0.25 0.03 24 1 0.08 0.20 0.04 0.08 0.03 0.00 -0.01 -0.25 0.03 25 1 -0.09 -0.07 0.06 0.12 0.10 -0.02 0.01 -0.22 0.00 26 1 -0.06 -0.05 0.07 0.24 0.32 -0.03 0.23 0.22 -0.01 25 26 27 A A A Frequencies -- 614.0859 616.2604 625.1642 Red. masses -- 1.2216 1.4558 1.1822 Frc consts -- 0.2714 0.3258 0.2722 IR Inten -- 184.0743 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.08 0.03 0.01 0.00 0.00 0.06 2 13 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 4 6 0.01 -0.02 -0.03 -0.08 0.03 0.01 0.00 0.00 -0.06 5 6 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 6 6 0.01 -0.02 -0.03 0.08 -0.03 -0.01 0.00 0.00 0.06 7 6 0.01 0.02 0.03 -0.08 -0.03 -0.01 0.00 0.00 -0.06 8 13 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 9 1 0.02 0.01 -0.06 -0.20 -0.19 -0.01 -0.02 -0.04 -0.11 10 1 0.09 0.12 -0.05 0.05 0.30 -0.03 0.15 0.24 -0.10 11 1 -0.06 -0.12 -0.04 0.00 0.23 -0.05 -0.14 -0.23 -0.08 12 1 0.14 -0.05 -0.40 -0.04 0.01 0.10 -0.02 -0.12 -0.12 13 1 0.14 0.05 0.40 -0.04 -0.01 -0.10 0.02 -0.12 -0.12 14 1 0.19 0.00 0.00 -0.05 0.00 0.00 0.00 -0.05 0.26 15 1 -0.06 0.12 0.04 0.00 0.23 -0.05 -0.14 0.23 0.08 16 1 0.09 -0.12 0.05 -0.05 0.30 -0.03 0.15 -0.24 0.10 17 1 0.02 -0.01 0.06 0.20 -0.19 -0.01 -0.02 0.04 0.11 18 1 0.14 0.05 0.40 0.04 0.01 0.10 -0.02 0.12 0.12 19 1 0.19 0.00 0.00 0.05 0.00 0.00 0.00 0.05 -0.26 20 1 0.14 -0.05 -0.40 0.04 -0.01 -0.10 0.02 0.12 0.12 21 1 0.02 -0.01 0.06 -0.20 0.19 0.01 0.02 -0.04 -0.11 22 1 0.09 -0.12 0.05 0.05 -0.30 0.03 -0.15 0.24 -0.10 23 1 -0.06 0.12 0.04 0.00 -0.23 0.05 0.14 -0.23 -0.08 24 1 -0.06 -0.12 -0.04 0.00 -0.23 0.05 0.14 0.23 0.08 25 1 0.09 0.12 -0.05 -0.05 -0.30 0.03 -0.15 -0.24 0.10 26 1 0.02 0.01 -0.06 0.20 0.19 0.01 0.02 0.04 0.11 28 29 30 A A A Frequencies -- 647.0135 651.9015 692.8452 Red. masses -- 2.5117 1.2207 3.0414 Frc consts -- 0.6195 0.3056 0.8602 IR Inten -- 23.5193 39.4785 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.01 0.00 0.00 -0.06 -0.01 -0.13 0.02 2 13 0.00 0.11 0.00 0.01 0.00 0.00 0.00 0.15 -0.02 3 6 0.00 0.08 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 4 6 0.06 -0.11 0.01 0.00 0.00 0.06 0.01 -0.13 0.02 5 6 0.00 0.08 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 6 6 0.06 -0.11 0.01 0.00 0.00 0.06 -0.01 0.13 -0.02 7 6 -0.06 -0.11 0.01 0.00 0.00 -0.06 0.01 0.13 -0.02 8 13 0.00 0.11 0.00 0.01 0.00 0.00 0.00 -0.15 0.02 9 1 -0.10 -0.14 0.00 0.02 0.05 0.11 -0.28 -0.34 -0.01 10 1 -0.07 -0.11 0.01 -0.15 -0.26 0.10 -0.05 0.07 -0.01 11 1 -0.08 -0.14 0.00 0.15 0.23 0.08 -0.11 -0.02 -0.04 12 1 -0.03 -0.16 -0.20 0.06 -0.04 -0.19 -0.01 0.02 0.02 13 1 0.03 -0.16 -0.20 0.06 0.04 0.19 -0.01 -0.02 -0.02 14 1 0.00 -0.05 0.42 0.08 0.00 0.00 0.02 0.00 0.00 15 1 0.08 -0.14 0.00 0.15 -0.23 -0.08 0.11 -0.02 -0.04 16 1 0.07 -0.11 0.01 -0.15 0.26 -0.10 0.05 0.07 -0.01 17 1 0.10 -0.14 0.00 0.02 -0.05 -0.11 0.28 -0.34 -0.01 18 1 0.03 -0.16 -0.20 0.06 0.04 0.19 0.01 0.02 0.02 19 1 0.00 -0.05 0.42 0.08 0.00 0.00 -0.02 0.00 0.00 20 1 -0.03 -0.16 -0.20 0.06 -0.04 -0.19 0.01 -0.02 -0.02 21 1 0.10 -0.14 0.00 0.02 -0.05 -0.11 -0.28 0.34 0.01 22 1 0.07 -0.11 0.01 -0.15 0.26 -0.10 -0.05 -0.07 0.01 23 1 0.08 -0.14 0.00 0.15 -0.23 -0.08 -0.11 0.02 0.04 24 1 -0.08 -0.14 0.00 0.15 0.23 0.08 0.11 0.02 0.04 25 1 -0.07 -0.11 0.01 -0.15 -0.26 0.10 0.05 -0.07 0.01 26 1 -0.10 -0.14 0.00 0.02 0.05 0.11 0.28 0.34 0.01 31 32 33 A A A Frequencies -- 718.9522 741.6379 742.2046 Red. masses -- 1.2994 1.4077 1.3882 Frc consts -- 0.3957 0.4562 0.4506 IR Inten -- 0.0000 0.0002 220.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 -0.01 -0.07 -0.07 0.03 0.00 2 13 -0.01 0.00 0.00 0.00 0.01 0.04 0.04 0.00 0.00 3 6 0.00 -0.10 0.01 0.06 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.04 -0.01 -0.01 -0.07 -0.07 -0.03 0.00 5 6 0.00 0.10 -0.01 -0.06 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.04 0.01 0.01 0.07 -0.07 -0.03 0.00 7 6 0.00 0.00 -0.04 -0.01 0.01 0.07 -0.07 0.03 0.00 8 13 0.01 0.00 0.00 0.00 -0.01 -0.04 0.04 0.00 0.00 9 1 -0.01 -0.03 -0.06 -0.02 -0.01 0.12 0.25 0.27 -0.02 10 1 0.09 0.15 -0.05 -0.16 -0.22 0.09 0.02 -0.20 -0.01 11 1 -0.08 -0.12 -0.04 0.14 0.24 0.07 -0.02 -0.25 0.04 12 1 0.03 0.18 0.21 -0.08 0.02 0.23 -0.02 -0.01 0.04 13 1 -0.03 0.18 0.21 -0.08 -0.02 -0.23 -0.02 0.01 -0.04 14 1 0.00 0.04 -0.46 -0.10 0.00 0.00 -0.01 0.00 0.00 15 1 -0.08 0.12 0.04 -0.14 0.24 0.07 -0.02 0.25 -0.04 16 1 0.09 -0.15 0.05 0.16 -0.22 0.09 0.02 0.20 0.01 17 1 -0.01 0.03 0.06 0.02 -0.01 0.12 0.25 -0.27 0.02 18 1 0.03 -0.18 -0.21 0.08 0.02 0.23 -0.02 0.01 -0.04 19 1 0.00 -0.04 0.46 0.10 0.00 0.00 -0.01 0.00 0.00 20 1 -0.03 -0.18 -0.21 0.08 -0.02 -0.23 -0.02 -0.01 0.04 21 1 0.01 -0.03 -0.06 -0.02 0.01 -0.12 0.25 -0.27 0.02 22 1 -0.09 0.15 -0.05 -0.16 0.22 -0.09 0.02 0.20 0.01 23 1 0.08 -0.12 -0.04 0.14 -0.24 -0.07 -0.02 0.25 -0.04 24 1 0.08 0.12 0.04 -0.14 -0.24 -0.07 -0.02 -0.25 0.04 25 1 -0.09 -0.15 0.05 0.16 0.22 -0.09 0.02 -0.20 -0.01 26 1 0.01 0.03 0.06 0.02 0.01 -0.12 0.25 0.27 -0.02 34 35 36 A A A Frequencies -- 742.5348 763.5207 803.1730 Red. masses -- 1.5124 1.5102 1.7659 Frc consts -- 0.4913 0.5187 0.6712 IR Inten -- 227.1199 0.0000 201.5328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.08 -0.03 0.00 0.01 -0.05 0.00 2 13 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 0.09 0.00 3 6 0.00 0.00 0.03 0.00 0.01 0.00 0.00 -0.11 0.01 4 6 0.00 0.01 0.08 0.08 0.03 0.00 -0.01 -0.05 0.00 5 6 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 -0.11 0.01 6 6 0.00 0.01 0.08 -0.08 -0.03 0.00 -0.01 -0.05 0.00 7 6 0.00 0.01 0.08 -0.08 0.03 0.00 0.01 -0.05 0.00 8 13 0.00 0.00 -0.06 0.06 0.00 0.00 0.00 0.09 0.00 9 1 -0.01 -0.04 -0.13 -0.24 -0.26 0.02 -0.14 -0.17 0.02 10 1 0.18 0.27 -0.11 -0.02 0.21 0.01 -0.05 0.04 0.01 11 1 -0.17 -0.26 -0.08 0.02 0.26 -0.04 -0.02 0.07 -0.02 12 1 0.02 0.02 0.01 -0.01 -0.01 0.00 0.04 0.18 0.20 13 1 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.04 0.18 0.20 14 1 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 0.04 -0.46 15 1 0.17 -0.26 -0.08 0.02 -0.26 0.04 0.02 0.07 -0.02 16 1 -0.18 0.27 -0.11 -0.02 -0.21 -0.01 0.05 0.04 0.01 17 1 0.01 -0.04 -0.13 -0.24 0.26 -0.02 0.14 -0.17 0.02 18 1 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.04 0.18 0.20 19 1 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 0.04 -0.46 20 1 0.02 0.02 0.01 0.01 0.01 0.00 0.04 0.18 0.20 21 1 0.01 -0.04 -0.13 0.24 -0.26 0.02 0.14 -0.17 0.02 22 1 -0.18 0.27 -0.11 0.02 0.21 0.01 0.05 0.04 0.01 23 1 0.17 -0.26 -0.08 -0.02 0.26 -0.04 0.02 0.07 -0.02 24 1 -0.17 -0.26 -0.08 -0.02 -0.26 0.04 -0.02 0.07 -0.02 25 1 0.18 0.27 -0.11 0.02 -0.21 -0.01 -0.05 0.04 0.01 26 1 -0.01 -0.04 -0.13 0.24 0.26 -0.02 -0.14 -0.17 0.02 37 38 39 A A A Frequencies -- 1265.0046 1266.9864 1268.2355 Red. masses -- 1.2437 1.2225 1.2395 Frc consts -- 1.1726 1.1562 1.1747 IR Inten -- 0.0000 22.8483 64.7895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.03 0.06 0.00 0.03 0.06 0.00 2 13 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.00 0.03 -0.06 0.00 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.06 0.00 0.03 -0.06 0.00 -0.03 0.06 0.00 7 6 0.03 0.06 0.00 0.03 0.06 0.00 0.03 0.06 0.00 8 13 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.23 0.16 0.00 -0.23 -0.17 0.00 -0.23 -0.16 0.00 10 1 0.08 0.25 -0.12 -0.08 -0.24 0.12 -0.08 -0.24 0.12 11 1 0.06 0.27 0.08 -0.07 -0.27 -0.08 -0.07 -0.27 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 15 1 -0.06 0.27 0.08 -0.07 0.27 0.08 0.07 -0.27 -0.08 16 1 -0.08 0.25 -0.12 -0.08 0.24 -0.12 0.08 -0.24 0.12 17 1 -0.23 0.16 0.00 -0.23 0.17 0.00 0.23 -0.16 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.23 -0.16 0.00 -0.23 0.17 0.00 0.23 -0.16 0.00 22 1 0.08 -0.25 0.12 -0.08 0.24 -0.12 0.08 -0.24 0.12 23 1 0.06 -0.27 -0.08 -0.07 0.27 0.08 0.07 -0.27 -0.08 24 1 -0.06 -0.27 -0.08 -0.07 -0.27 -0.08 -0.07 -0.27 -0.08 25 1 -0.08 -0.25 0.12 -0.08 -0.24 0.12 -0.08 -0.24 0.12 26 1 -0.23 -0.16 0.00 -0.23 -0.17 0.00 -0.23 -0.16 0.00 40 41 42 A A A Frequencies -- 1268.9526 1299.7523 1303.2078 Red. masses -- 1.2219 1.1725 1.1507 Frc consts -- 1.1592 1.1670 1.1514 IR Inten -- 0.0001 49.4433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.01 0.09 0.00 -0.01 -0.08 4 6 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.02 0.00 0.01 0.09 0.00 0.01 0.08 6 6 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.03 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.23 0.16 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 10 1 0.09 0.24 -0.12 -0.01 -0.01 0.01 -0.01 -0.05 0.02 11 1 0.07 0.26 0.08 0.00 0.00 0.00 -0.01 -0.05 -0.01 12 1 -0.03 0.03 0.07 0.14 -0.14 -0.35 -0.14 0.14 0.34 13 1 0.03 0.03 0.07 -0.14 -0.14 -0.35 0.14 0.14 0.34 14 1 0.00 -0.03 0.08 0.00 0.13 -0.39 0.00 -0.13 0.38 15 1 0.07 -0.26 -0.08 0.00 0.00 0.00 -0.01 0.05 0.01 16 1 0.09 -0.24 0.12 0.01 -0.01 0.01 -0.01 0.05 -0.02 17 1 0.23 -0.16 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 18 1 -0.03 -0.03 -0.07 -0.14 -0.14 -0.35 -0.14 -0.14 -0.34 19 1 0.00 0.03 -0.08 0.00 0.13 -0.39 0.00 0.13 -0.38 20 1 0.03 -0.03 -0.07 0.14 -0.14 -0.35 0.14 -0.14 -0.34 21 1 -0.23 0.16 0.00 0.00 0.00 0.01 0.05 -0.03 0.00 22 1 -0.09 0.24 -0.12 0.01 -0.01 0.01 0.01 -0.05 0.02 23 1 -0.07 0.26 0.08 0.00 0.00 0.00 0.01 -0.05 -0.01 24 1 -0.07 -0.26 -0.08 0.00 0.00 0.00 0.01 0.05 0.01 25 1 -0.09 -0.24 0.12 -0.01 -0.01 0.01 0.01 0.05 -0.02 26 1 -0.23 -0.16 0.00 0.00 0.00 0.01 0.05 0.03 0.00 43 44 45 A A A Frequencies -- 1465.2559 1466.3608 1467.7122 Red. masses -- 1.0512 1.0553 1.0567 Frc consts -- 1.3297 1.3370 1.3412 IR Inten -- 2.5870 0.0049 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.00 0.02 0.02 -0.01 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 4 6 -0.01 -0.01 0.02 -0.01 0.00 -0.02 -0.02 -0.01 0.00 5 6 0.00 0.03 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 6 6 -0.01 -0.01 0.02 -0.01 0.00 -0.02 0.02 0.01 0.00 7 6 0.01 -0.01 0.02 -0.01 0.00 0.02 -0.02 0.01 0.00 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.02 -0.18 0.00 -0.04 -0.27 0.12 0.08 0.04 10 1 -0.07 -0.07 0.08 0.11 -0.18 -0.02 -0.23 0.08 0.14 11 1 -0.16 0.12 -0.13 -0.04 0.15 -0.02 -0.19 0.01 -0.17 12 1 -0.22 -0.24 0.12 0.02 0.18 0.10 0.01 0.15 0.09 13 1 0.22 -0.24 0.12 0.02 -0.18 -0.10 0.02 -0.16 -0.08 14 1 0.00 0.07 -0.17 0.35 0.00 0.00 0.31 0.00 0.00 15 1 0.16 0.12 -0.13 -0.04 -0.15 0.02 0.19 0.01 -0.18 16 1 0.07 -0.07 0.08 0.11 0.18 0.02 0.24 0.08 0.14 17 1 -0.08 0.02 -0.18 0.00 0.04 0.27 -0.12 0.08 0.04 18 1 0.22 -0.24 0.12 0.02 -0.18 -0.10 -0.02 0.16 0.08 19 1 0.00 0.07 -0.17 0.35 0.00 0.00 -0.30 0.00 0.00 20 1 -0.22 -0.24 0.12 0.02 0.18 0.10 -0.01 -0.15 -0.09 21 1 -0.08 0.02 -0.18 0.00 0.04 0.27 0.12 -0.08 -0.04 22 1 0.07 -0.07 0.08 0.11 0.18 0.02 -0.24 -0.08 -0.14 23 1 0.16 0.12 -0.13 -0.04 -0.15 0.02 -0.19 -0.01 0.18 24 1 -0.16 0.12 -0.13 -0.04 0.15 -0.02 0.19 -0.01 0.17 25 1 -0.07 -0.07 0.08 0.11 -0.18 -0.02 0.23 -0.08 -0.14 26 1 0.08 0.02 -0.18 0.00 -0.04 -0.27 -0.12 -0.08 -0.04 46 47 48 A A A Frequencies -- 1467.7701 1469.5626 1470.1258 Red. masses -- 1.0480 1.0623 1.0561 Frc consts -- 1.3303 1.3517 1.3449 IR Inten -- 0.0000 0.2714 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.03 5 6 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 7 6 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.03 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.05 0.03 -0.07 -0.01 0.24 -0.04 0.03 0.36 10 1 -0.16 0.06 0.09 0.02 0.10 -0.06 -0.09 0.21 -0.01 11 1 -0.13 0.00 -0.12 0.15 -0.15 0.12 0.11 -0.21 0.07 12 1 0.24 0.27 -0.13 0.02 0.19 0.11 -0.02 -0.02 0.01 13 1 -0.24 0.27 -0.14 0.02 -0.19 -0.11 0.02 -0.02 0.01 14 1 0.00 -0.08 0.20 0.37 0.00 0.00 0.00 0.00 -0.01 15 1 -0.12 0.00 0.11 0.15 0.15 -0.12 0.11 0.21 -0.07 16 1 -0.16 -0.06 -0.09 0.02 -0.10 0.06 -0.09 -0.21 0.01 17 1 0.08 -0.05 -0.03 -0.07 0.01 -0.24 -0.04 -0.03 -0.36 18 1 0.24 -0.27 0.14 0.02 -0.19 -0.11 -0.02 0.02 -0.01 19 1 0.00 0.08 -0.20 0.37 0.00 0.00 0.00 0.00 0.01 20 1 -0.24 -0.27 0.13 0.02 0.19 0.11 0.02 0.02 -0.01 21 1 -0.08 0.05 0.03 -0.07 0.01 -0.24 0.04 0.03 0.36 22 1 0.16 0.06 0.09 0.02 -0.10 0.06 0.09 0.21 -0.01 23 1 0.12 0.00 -0.11 0.15 0.15 -0.12 -0.11 -0.21 0.07 24 1 0.13 0.00 0.12 0.15 -0.15 0.12 -0.11 0.21 -0.07 25 1 0.16 -0.06 -0.09 0.02 0.10 -0.06 0.09 -0.21 0.01 26 1 -0.08 -0.05 -0.03 -0.07 -0.01 0.24 0.04 -0.03 -0.36 49 50 51 A A A Frequencies -- 1472.5111 1474.7418 1476.0506 Red. masses -- 1.0633 1.0530 1.0511 Frc consts -- 1.3584 1.3494 1.3492 IR Inten -- 0.0000 0.5636 1.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.03 -0.01 0.00 -0.02 0.01 0.01 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 4 6 -0.02 -0.01 0.02 0.03 0.01 0.00 0.02 0.01 0.01 5 6 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 6 6 0.02 0.01 -0.02 0.03 0.01 0.00 0.02 0.01 0.01 7 6 -0.02 0.01 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.01 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.03 -0.17 0.13 0.09 0.05 -0.12 -0.10 -0.15 10 1 -0.10 -0.06 0.10 -0.27 0.09 0.16 0.28 -0.16 -0.15 11 1 -0.18 0.11 -0.15 -0.21 0.00 -0.20 0.17 0.06 0.17 12 1 -0.02 -0.19 -0.11 0.01 0.09 0.05 -0.07 -0.08 0.04 13 1 -0.02 0.19 0.11 0.01 -0.09 -0.05 0.07 -0.08 0.04 14 1 -0.37 0.00 0.00 0.19 0.00 0.00 0.00 0.03 -0.07 15 1 0.18 0.11 -0.15 -0.21 0.00 0.20 -0.17 0.06 0.17 16 1 0.10 -0.06 0.10 -0.27 -0.09 -0.16 -0.28 -0.16 -0.15 17 1 -0.09 0.03 -0.17 0.13 -0.09 -0.05 0.12 -0.10 -0.15 18 1 0.02 -0.19 -0.11 0.01 -0.09 -0.05 0.07 -0.08 0.04 19 1 0.37 0.00 0.00 0.19 0.00 0.00 0.00 0.03 -0.07 20 1 0.02 0.19 0.11 0.01 0.09 0.05 -0.07 -0.08 0.04 21 1 0.09 -0.03 0.17 0.13 -0.09 -0.05 0.12 -0.10 -0.15 22 1 -0.10 0.06 -0.10 -0.27 -0.09 -0.16 -0.28 -0.16 -0.15 23 1 -0.18 -0.11 0.15 -0.21 0.00 0.20 -0.17 0.06 0.17 24 1 0.18 -0.11 0.15 -0.21 0.00 -0.20 0.17 0.06 0.17 25 1 0.10 0.06 -0.10 -0.27 0.09 0.16 0.28 -0.16 -0.15 26 1 -0.09 -0.03 0.17 0.13 0.09 0.05 -0.12 -0.10 -0.15 52 53 54 A A A Frequencies -- 1479.9578 1482.8097 1488.2359 Red. masses -- 1.0515 1.0479 1.0461 Frc consts -- 1.3569 1.3575 1.3650 IR Inten -- 0.0000 0.0000 7.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.02 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 5 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 6 6 0.01 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.02 7 6 -0.01 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.02 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.05 0.32 -0.13 -0.08 -0.01 0.05 -0.01 -0.27 10 1 -0.14 0.21 0.03 0.23 -0.07 -0.14 0.02 -0.15 0.04 11 1 0.04 -0.18 0.01 0.20 -0.02 0.18 -0.12 0.17 -0.09 12 1 -0.01 -0.12 -0.07 0.16 0.17 -0.10 0.18 0.20 -0.11 13 1 -0.01 0.12 0.07 -0.16 0.17 -0.10 -0.18 0.20 -0.11 14 1 -0.24 0.00 0.00 0.00 -0.05 0.12 0.00 -0.06 0.15 15 1 -0.04 -0.18 0.01 0.20 0.02 -0.18 0.12 0.17 -0.09 16 1 0.14 0.21 0.03 0.23 0.07 0.14 -0.02 -0.15 0.04 17 1 0.00 0.05 0.32 -0.13 0.08 0.01 -0.05 -0.01 -0.27 18 1 0.01 -0.12 -0.07 0.16 -0.17 0.10 -0.18 0.20 -0.11 19 1 0.24 0.00 0.00 0.00 0.05 -0.12 0.00 -0.06 0.15 20 1 0.01 0.12 0.07 -0.16 -0.17 0.10 0.18 0.20 -0.11 21 1 0.00 -0.05 -0.32 0.13 -0.08 -0.01 -0.05 -0.01 -0.27 22 1 -0.14 -0.21 -0.03 -0.23 -0.07 -0.14 -0.02 -0.15 0.04 23 1 0.04 0.18 -0.01 -0.20 -0.02 0.18 0.12 0.17 -0.09 24 1 -0.04 0.18 -0.01 -0.20 0.02 -0.18 -0.12 0.17 -0.09 25 1 0.14 -0.21 -0.03 -0.23 0.07 0.14 0.02 -0.15 0.04 26 1 0.00 -0.05 -0.32 0.13 0.08 0.01 0.05 -0.01 -0.27 55 56 57 A A A Frequencies -- 3015.3741 3015.5554 3021.2372 Red. masses -- 1.0438 1.0437 1.0361 Frc consts -- 5.5918 5.5917 5.5721 IR Inten -- 0.0000 4.9962 0.0001 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 0.01 0.02 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 5 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.03 -0.04 0.01 0.18 -0.20 0.03 10 1 0.00 0.00 -0.01 -0.03 -0.01 -0.05 -0.15 -0.04 -0.24 11 1 -0.01 0.00 0.02 -0.03 0.00 0.04 -0.20 0.01 0.24 12 1 0.36 -0.20 0.20 0.36 -0.20 0.20 -0.01 0.01 -0.01 13 1 -0.36 -0.20 0.20 -0.36 -0.20 0.20 -0.01 -0.01 0.01 14 1 0.00 0.26 0.06 0.00 0.25 0.06 0.00 0.00 0.00 15 1 -0.01 0.00 -0.02 0.03 0.00 0.04 0.20 0.01 0.23 16 1 0.00 0.00 0.01 0.03 -0.01 -0.05 0.15 -0.04 -0.24 17 1 0.01 0.01 0.00 -0.03 -0.04 0.01 -0.18 -0.20 0.03 18 1 0.37 0.20 -0.20 -0.36 -0.20 0.20 0.01 0.01 -0.01 19 1 0.00 -0.26 -0.06 0.00 0.25 0.06 0.00 0.00 0.00 20 1 -0.37 0.20 -0.20 0.36 -0.20 0.20 0.01 -0.01 0.01 21 1 -0.01 -0.01 0.00 -0.03 -0.04 0.01 0.18 0.20 -0.03 22 1 0.00 0.00 -0.01 0.03 -0.01 -0.05 -0.15 0.04 0.24 23 1 0.01 0.00 0.02 0.03 0.00 0.04 -0.20 -0.01 -0.23 24 1 0.01 0.00 -0.02 -0.03 0.00 0.04 0.20 -0.01 -0.23 25 1 0.00 0.00 0.01 -0.03 -0.01 -0.05 0.15 0.04 0.24 26 1 -0.01 0.01 0.00 0.03 -0.04 0.01 -0.17 0.20 -0.03 58 59 60 A A A Frequencies -- 3021.7437 3022.3121 3022.7374 Red. masses -- 1.0363 1.0360 1.0359 Frc consts -- 5.5753 5.5755 5.5764 IR Inten -- 18.8201 15.1918 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.17 0.20 -0.03 -0.18 0.21 -0.04 0.17 -0.20 0.03 10 1 0.14 0.04 0.24 0.15 0.04 0.24 -0.15 -0.04 -0.24 11 1 0.19 -0.01 -0.23 0.20 -0.01 -0.23 -0.20 0.01 0.23 12 1 0.07 -0.04 0.04 0.01 -0.01 0.01 -0.02 0.01 -0.01 13 1 -0.07 -0.04 0.04 0.01 0.01 -0.01 0.02 0.01 -0.01 14 1 0.00 0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.19 -0.01 -0.23 0.20 0.01 0.23 -0.20 -0.01 -0.23 16 1 -0.14 0.04 0.24 0.15 -0.04 -0.24 -0.15 0.04 0.24 17 1 0.17 0.20 -0.03 -0.18 -0.21 0.04 0.18 0.20 -0.03 18 1 -0.07 -0.04 0.04 0.01 0.01 -0.01 -0.02 -0.01 0.01 19 1 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.07 -0.04 0.04 0.01 -0.01 0.01 0.02 -0.01 0.01 21 1 0.17 0.20 -0.03 -0.18 -0.20 0.03 -0.18 -0.20 0.03 22 1 -0.15 0.04 0.24 0.15 -0.04 -0.24 0.15 -0.04 -0.24 23 1 -0.20 -0.01 -0.23 0.20 0.01 0.23 0.20 0.01 0.23 24 1 0.19 -0.01 -0.23 0.20 -0.01 -0.23 0.20 -0.01 -0.23 25 1 0.14 0.04 0.24 0.15 0.04 0.24 0.15 0.04 0.24 26 1 -0.17 0.20 -0.03 -0.18 0.20 -0.04 -0.18 0.20 -0.04 61 62 63 A A A Frequencies -- 3057.4326 3058.8135 3089.5516 Red. masses -- 1.0940 1.0928 1.0982 Frc consts -- 6.0255 6.0244 6.1759 IR Inten -- 0.0000 34.7909 2.7460 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 0.01 -0.01 -0.04 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 5 6 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.05 -0.02 10 1 0.01 0.00 0.01 -0.01 0.00 -0.02 0.18 0.06 0.28 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.25 -0.01 0.28 12 1 -0.38 0.22 -0.23 0.38 -0.22 0.24 0.00 0.00 0.00 13 1 -0.38 -0.22 0.23 0.38 0.22 -0.24 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.25 0.01 -0.28 16 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.18 -0.06 -0.28 17 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 0.02 18 1 0.38 0.22 -0.23 0.38 0.22 -0.23 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.38 -0.22 0.23 0.38 -0.22 0.23 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 0.02 22 1 0.01 0.00 -0.01 -0.01 0.00 0.02 0.18 -0.06 -0.27 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.24 0.01 -0.27 24 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.24 -0.01 0.27 25 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.18 0.06 0.27 26 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.05 -0.02 64 65 66 A A A Frequencies -- 3089.7336 3090.8600 3091.2164 Red. masses -- 1.0982 1.0981 1.0976 Frc consts -- 6.1767 6.1810 6.1796 IR Inten -- 0.0008 0.0025 78.8250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.01 -0.01 -0.04 -0.01 0.01 0.04 2 13 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 0.01 0.01 0.04 -0.01 -0.01 -0.04 0.01 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.04 0.01 0.01 0.04 0.01 0.01 0.04 7 6 -0.01 0.01 0.04 -0.01 0.01 0.04 -0.01 0.01 0.04 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.04 -0.02 -0.05 0.06 -0.02 0.04 -0.05 0.02 10 1 0.18 0.06 0.27 0.18 0.06 0.27 -0.18 -0.06 -0.27 11 1 -0.24 -0.01 0.27 -0.25 -0.01 0.28 0.24 0.01 -0.27 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.24 0.01 -0.27 0.25 -0.01 0.28 -0.24 0.01 -0.27 16 1 0.18 -0.06 -0.27 -0.18 0.06 0.27 0.18 -0.06 -0.27 17 1 -0.03 -0.04 0.02 0.05 0.06 -0.02 -0.04 -0.05 0.02 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.03 0.04 -0.02 -0.05 -0.06 0.02 -0.04 -0.05 0.02 22 1 -0.19 0.06 0.28 0.17 -0.06 -0.26 0.18 -0.06 -0.27 23 1 0.24 -0.01 0.27 -0.24 0.01 -0.27 -0.24 0.01 -0.27 24 1 0.24 0.01 -0.27 0.25 0.01 -0.28 0.24 0.01 -0.28 25 1 -0.18 -0.06 -0.28 -0.18 -0.06 -0.26 -0.18 -0.06 -0.27 26 1 0.03 -0.04 0.02 0.05 -0.06 0.02 0.04 -0.05 0.02 67 68 69 A A A Frequencies -- 3097.2197 3097.5504 3099.0334 Red. masses -- 1.0991 1.0988 1.0987 Frc consts -- 6.2118 6.2118 6.2171 IR Inten -- 0.0002 73.0233 21.4843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 13 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 0.04 0.02 -0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 6 0.04 -0.02 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.32 0.05 0.25 -0.32 0.05 -0.25 0.32 -0.05 10 1 0.12 0.05 0.21 0.12 0.05 0.20 -0.12 -0.05 -0.19 11 1 0.08 0.01 -0.10 0.09 0.01 -0.12 -0.08 -0.01 0.11 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.08 0.01 -0.10 0.09 -0.01 0.11 0.09 -0.01 0.11 16 1 -0.12 0.05 0.21 0.12 -0.05 -0.20 0.12 -0.05 -0.20 17 1 -0.25 -0.32 0.05 0.25 0.32 -0.05 0.26 0.33 -0.05 18 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.25 0.32 -0.05 0.25 0.32 -0.05 0.25 0.32 -0.05 22 1 0.12 -0.05 -0.21 0.12 -0.05 -0.20 0.12 -0.05 -0.20 23 1 0.08 -0.01 0.10 0.09 -0.01 0.11 0.08 -0.01 0.11 24 1 -0.08 -0.01 0.10 0.09 0.01 -0.11 -0.09 -0.01 0.11 25 1 -0.12 -0.05 -0.21 0.12 0.05 0.20 -0.12 -0.05 -0.20 26 1 -0.25 0.32 -0.05 0.25 -0.32 0.05 -0.26 0.33 -0.05 70 71 72 A A A Frequencies -- 3099.1097 3130.8632 3131.4594 Red. masses -- 1.0987 1.0973 1.0973 Frc consts -- 6.2175 6.3372 6.3394 IR Inten -- 0.0006 0.0000 14.4890 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 13 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 -0.06 0.00 0.00 -0.06 0.00 4 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 6 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 0.33 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.11 -0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 -0.01 0.12 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 -0.14 0.07 -0.08 -0.14 0.07 -0.08 13 1 0.00 0.00 0.00 0.14 0.07 -0.08 0.14 0.07 -0.08 14 1 0.00 0.01 0.00 0.00 0.63 0.18 0.00 0.63 0.18 15 1 -0.09 0.01 -0.12 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.11 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.25 -0.32 0.05 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 -0.14 -0.07 0.08 0.14 0.07 -0.08 19 1 0.00 -0.01 0.00 0.00 -0.63 -0.18 0.00 0.63 0.18 20 1 0.00 0.00 0.00 0.14 -0.07 0.08 -0.14 0.07 -0.08 21 1 0.26 0.33 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.11 -0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.09 -0.01 0.12 0.00 0.00 0.00 0.01 0.00 0.01 24 1 0.09 0.01 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01 25 1 0.11 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.25 -0.32 0.05 0.00 0.01 0.00 0.00 0.01 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 13 and mass 26.98154 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 6 and mass 12.00000 Atom 8 has atomic number 13 and mass 26.98154 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 144.10393 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1092.426831875.029642222.72345 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00120 Z 0.00000 0.00120 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07929 0.04619 0.03897 Rotational constants (GHZ): 1.65205 0.96251 0.81195 Zero-point vibrational energy 569400.6 (Joules/Mol) 136.09000 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.26 143.21 158.57 159.24 165.21 (Kelvin) 166.35 184.91 195.04 199.88 218.10 235.53 237.62 242.45 244.28 294.49 427.15 449.25 508.96 638.01 691.57 803.41 822.33 844.67 874.98 883.53 886.66 899.47 930.91 937.94 996.85 1034.41 1067.05 1067.87 1068.34 1098.53 1155.59 1820.06 1822.91 1824.71 1825.74 1870.05 1875.02 2108.17 2109.76 2111.71 2111.79 2114.37 2115.18 2118.61 2121.82 2123.70 2129.33 2133.43 2141.24 4338.45 4338.71 4346.88 4347.61 4348.43 4349.04 4398.96 4400.94 4445.17 4445.43 4447.05 4447.57 4456.20 4456.68 4458.81 4458.92 4504.61 4505.47 Zero-point correction= 0.216873 (Hartree/Particle) Thermal correction to Energy= 0.233714 Thermal correction to Enthalpy= 0.234658 Thermal correction to Gibbs Free Energy= 0.174305 Sum of electronic and zero-point Energies= -724.208948 Sum of electronic and thermal Energies= -724.192107 Sum of electronic and thermal Enthalpies= -724.191163 Sum of electronic and thermal Free Energies= -724.251516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.658 58.552 127.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.807 Rotational 0.889 2.981 29.900 Vibrational 144.880 52.590 56.317 Vibration 1 0.595 1.980 5.135 Vibration 2 0.604 1.949 3.463 Vibration 3 0.606 1.941 3.265 Vibration 4 0.607 1.941 3.257 Vibration 5 0.608 1.937 3.186 Vibration 6 0.608 1.936 3.172 Vibration 7 0.611 1.925 2.968 Vibration 8 0.613 1.918 2.866 Vibration 9 0.615 1.914 2.819 Vibration 10 0.619 1.901 2.652 Vibration 11 0.623 1.887 2.507 Vibration 12 0.624 1.885 2.490 Vibration 13 0.625 1.881 2.452 Vibration 14 0.625 1.880 2.438 Vibration 15 0.640 1.833 2.091 Vibration 16 0.691 1.680 1.434 Vibration 17 0.701 1.650 1.350 Vibration 18 0.730 1.568 1.149 Vibration 19 0.803 1.375 0.816 Vibration 20 0.837 1.293 0.708 Vibration 21 0.914 1.121 0.527 Vibration 22 0.928 1.093 0.501 Vibration 23 0.944 1.059 0.472 Vibration 24 0.967 1.015 0.436 Vibration 25 0.973 1.002 0.426 Vibration 26 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.668784D-80 -80.174714 -184.609102 Total V=0 0.380041D+20 19.579831 45.084227 Vib (Bot) 0.128774D-93 -93.890173 -216.190112 Vib (Bot) 1 0.485849D+01 0.686502 1.580728 Vib (Bot) 2 0.206199D+01 0.314287 0.723672 Vib (Bot) 3 0.185832D+01 0.269120 0.619672 Vib (Bot) 4 0.185020D+01 0.267220 0.615296 Vib (Bot) 5 0.178184D+01 0.250869 0.577648 Vib (Bot) 6 0.176930D+01 0.247802 0.570586 Vib (Bot) 7 0.158684D+01 0.200534 0.461746 Vib (Bot) 8 0.150171D+01 0.176587 0.406607 Vib (Bot) 9 0.146407D+01 0.165562 0.381221 Vib (Bot) 10 0.133702D+01 0.126137 0.290442 Vib (Bot) 11 0.123353D+01 0.091149 0.209878 Vib (Bot) 12 0.122215D+01 0.087126 0.200614 Vib (Bot) 13 0.119649D+01 0.077909 0.179392 Vib (Bot) 14 0.118707D+01 0.074475 0.171486 Vib (Bot) 15 0.972420D+00 -0.012146 -0.027968 Vib (Bot) 16 0.641695D+00 -0.192671 -0.443641 Vib (Bot) 17 0.604802D+00 -0.218387 -0.502854 Vib (Bot) 18 0.520293D+00 -0.283752 -0.653362 Vib (Bot) 19 0.388773D+00 -0.410304 -0.944760 Vib (Bot) 20 0.347748D+00 -0.458736 -1.056278 Vib (Bot) 21 0.278772D+00 -0.554751 -1.277362 Vib (Bot) 22 0.268864D+00 -0.570468 -1.313551 Vib (Bot) 23 0.257718D+00 -0.588856 -1.355890 Vib (Bot) 24 0.243476D+00 -0.613543 -1.412736 Vib (Bot) 25 0.239629D+00 -0.620461 -1.428664 Vib (Bot) 26 0.238239D+00 -0.622986 -1.434479 Vib (V=0) 0.731767D+06 5.864373 13.503217 Vib (V=0) 1 0.538415D+01 0.731117 1.683460 Vib (V=0) 2 0.262175D+01 0.418591 0.963840 Vib (V=0) 3 0.242441D+01 0.384606 0.885588 Vib (V=0) 4 0.241657D+01 0.383200 0.882351 Vib (V=0) 5 0.235067D+01 0.371191 0.854698 Vib (V=0) 6 0.233860D+01 0.368955 0.849551 Vib (V=0) 7 0.216375D+01 0.335207 0.771844 Vib (V=0) 8 0.208276D+01 0.318640 0.733696 Vib (V=0) 9 0.204710D+01 0.311138 0.716422 Vib (V=0) 10 0.192745D+01 0.284983 0.656199 Vib (V=0) 11 0.183101D+01 0.262691 0.604868 Vib (V=0) 12 0.182048D+01 0.260185 0.599098 Vib (V=0) 13 0.179676D+01 0.254490 0.585985 Vib (V=0) 14 0.178807D+01 0.252385 0.581138 Vib (V=0) 15 0.159343D+01 0.202334 0.465892 Vib (V=0) 16 0.131349D+01 0.118428 0.272691 Vib (V=0) 17 0.128472D+01 0.108809 0.250541 Vib (V=0) 18 0.122160D+01 0.086929 0.200161 Vib (V=0) 19 0.113336D+01 0.054368 0.125186 Vib (V=0) 20 0.110904D+01 0.044947 0.103494 Vib (V=0) 21 0.107246D+01 0.030382 0.069958 Vib (V=0) 22 0.106770D+01 0.028451 0.065510 Vib (V=0) 23 0.106251D+01 0.026333 0.060635 Vib (V=0) 24 0.105613D+01 0.023717 0.054611 Vib (V=0) 25 0.105446D+01 0.023029 0.053025 Vib (V=0) 26 0.105386D+01 0.022782 0.052457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679937D+08 7.832469 18.034926 Rotational 0.763817D+06 5.882989 13.546084 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002324 -0.000000418 -0.000001248 2 13 -0.000005163 -0.000000207 -0.000000160 3 6 0.000000262 0.000003953 -0.000000587 4 6 0.000002112 0.000001099 0.000000795 5 6 -0.000000030 -0.000003853 0.000000850 6 6 -0.000002565 -0.000001161 -0.000001410 7 6 -0.000001275 0.000000730 0.000001840 8 13 0.000005428 0.000000116 0.000000115 9 1 0.000000049 -0.000000123 -0.000001404 10 1 -0.000000834 0.000001631 -0.000002062 11 1 -0.000001453 -0.000001737 -0.000001525 12 1 0.000001022 0.000000883 0.000000077 13 1 -0.000001318 0.000000934 0.000000206 14 1 0.000000042 0.000000083 -0.000000476 15 1 -0.000001593 0.000001586 0.000001739 16 1 -0.000000645 -0.000001645 0.000002236 17 1 -0.000000291 -0.000000391 0.000001453 18 1 0.000001284 -0.000000938 -0.000000203 19 1 -0.000000028 -0.000000098 0.000000408 20 1 -0.000001265 -0.000000784 -0.000000218 21 1 0.000000179 0.000000358 -0.000001420 22 1 0.000000702 0.000001762 -0.000001957 23 1 0.000001600 -0.000001648 -0.000001438 24 1 0.000001356 0.000001631 0.000001702 25 1 0.000000171 -0.000001815 0.000001380 26 1 -0.000000070 0.000000053 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005428 RMS 0.000001574 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 --- 0.00019 0.00047 0.00048 0.00052 0.00052 Eigenvalues --- 0.00067 0.00076 0.00097 0.00166 0.00245 Eigenvalues --- 0.00245 0.00276 0.00280 0.00386 0.00453 Eigenvalues --- 0.01077 0.01604 0.01723 0.02274 0.02280 Eigenvalues --- 0.02308 0.02567 0.02611 0.02733 0.02765 Eigenvalues --- 0.03063 0.03507 0.03522 0.03809 0.03877 Eigenvalues --- 0.09146 0.09268 0.09532 0.09877 0.09963 Eigenvalues --- 0.10071 0.10312 0.10453 0.10494 0.10515 Eigenvalues --- 0.10605 0.10712 0.10828 0.11833 0.11938 Eigenvalues --- 0.12033 0.12587 0.13822 0.15826 0.18667 Eigenvalues --- 0.20176 0.27330 0.27939 0.28127 0.53032 Eigenvalues --- 0.53430 0.54707 0.55568 0.58062 0.58281 Eigenvalues --- 0.68216 0.68421 0.70478 0.70810 0.73186 Eigenvalues --- 0.75717 0.75839 0.76561 0.76971 0.78370 Eigenvalues --- 0.78784 0.79603 Angle between quadratic step and forces= 57.20 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.27781 0.00000 0.00000 0.00004 0.00004 4.27786 Y1 3.26086 0.00000 0.00000 -0.00005 -0.00005 3.26080 Z1 -0.20086 0.00000 0.00000 -0.00027 -0.00027 -0.20113 X2 2.48579 -0.00001 0.00000 -0.00004 -0.00004 2.48575 Y2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Z2 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -0.41820 0.00000 0.00000 0.00072 0.00072 -0.41748 Z3 -3.21700 0.00000 0.00000 -0.00013 -0.00013 -3.21713 X4 4.27806 0.00000 0.00000 -0.00021 -0.00021 4.27785 Y4 -3.26074 0.00000 0.00000 -0.00007 -0.00007 -3.26081 Z4 0.20083 0.00000 0.00000 0.00029 0.00028 0.20112 X5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Y5 0.41798 0.00000 0.00000 -0.00050 -0.00050 0.41748 Z5 3.21704 0.00000 0.00000 0.00008 0.00008 3.21712 X6 -4.27781 0.00000 0.00000 -0.00004 -0.00003 -4.27785 Y6 3.26086 0.00000 0.00000 -0.00005 -0.00005 3.26081 Z6 -0.20087 0.00000 0.00000 -0.00026 -0.00026 -0.20112 X7 -4.27806 0.00000 0.00000 0.00020 0.00020 -4.27786 Y7 -3.26074 0.00000 0.00000 -0.00006 -0.00005 -3.26080 Z7 0.20084 0.00000 0.00000 0.00028 0.00028 0.20112 X8 -2.48579 0.00001 0.00000 0.00005 0.00005 -2.48574 Y8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 3.00137 0.00000 0.00000 0.00005 0.00005 3.00142 Y9 4.87079 0.00000 0.00000 -0.00009 -0.00009 4.87070 Z9 -0.47341 0.00000 0.00000 -0.00052 -0.00052 -0.47393 X10 5.36809 0.00000 0.00000 0.00016 0.00017 5.36826 Y10 3.64404 0.00000 0.00000 0.00028 0.00028 3.64432 Z10 1.52108 0.00000 0.00000 -0.00043 -0.00043 1.52064 X11 5.63346 0.00000 0.00000 -0.00009 -0.00009 5.63337 Y11 3.29159 0.00000 0.00000 -0.00039 -0.00039 3.29120 Z11 -1.77065 0.00000 0.00000 -0.00039 -0.00040 -1.77104 X12 -1.60200 0.00000 0.00000 -0.00005 -0.00005 -1.60204 Y12 0.49434 0.00000 0.00000 0.00094 0.00094 0.49528 Z12 -4.17658 0.00000 0.00000 0.00016 0.00016 -4.17642 X13 1.60212 0.00000 0.00000 -0.00008 -0.00008 1.60204 Y13 0.49416 0.00000 0.00000 0.00112 0.00112 0.49527 Z13 -4.17655 0.00000 0.00000 0.00012 0.00012 -4.17642 X14 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 Y14 -2.40531 0.00000 0.00000 0.00089 0.00089 -2.40442 Z14 -3.78379 0.00000 0.00000 -0.00074 -0.00075 -3.78454 X15 5.63394 0.00000 0.00000 -0.00057 -0.00057 5.63337 Y15 -3.29128 0.00000 0.00000 0.00008 0.00008 -3.29121 Z15 1.77043 0.00000 0.00000 0.00061 0.00060 1.77103 X16 5.36811 0.00000 0.00000 0.00014 0.00013 5.36825 Y16 -3.64395 0.00000 0.00000 -0.00038 -0.00038 -3.64433 Z16 -1.52124 0.00000 0.00000 0.00059 0.00058 -1.52066 X17 3.00177 0.00000 0.00000 -0.00036 -0.00036 3.00141 Y17 -4.87074 0.00000 0.00000 0.00004 0.00004 -4.87070 Z17 0.47366 0.00000 0.00000 0.00026 0.00026 0.47392 X18 -1.60211 0.00000 0.00000 0.00007 0.00007 -1.60204 Y18 -0.49446 0.00000 0.00000 -0.00081 -0.00081 -0.49527 Z18 4.17654 0.00000 0.00000 -0.00012 -0.00012 4.17642 X19 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 Y19 2.40506 0.00000 0.00000 -0.00064 -0.00064 2.40442 Z19 3.78396 0.00000 0.00000 0.00057 0.00057 3.78453 X20 1.60201 0.00000 0.00000 0.00004 0.00004 1.60205 Y20 -0.49459 0.00000 0.00000 -0.00068 -0.00068 -0.49527 Z20 4.17657 0.00000 0.00000 -0.00015 -0.00015 4.17642 X21 -3.00137 0.00000 0.00000 -0.00004 -0.00003 -3.00141 Y21 4.87078 0.00000 0.00000 -0.00008 -0.00007 4.87071 Z21 -0.47348 0.00000 0.00000 -0.00045 -0.00045 -0.47393 X22 -5.36804 0.00000 0.00000 -0.00021 -0.00021 -5.36824 Y22 3.64408 0.00000 0.00000 0.00025 0.00026 3.64433 Z22 1.52110 0.00000 0.00000 -0.00045 -0.00045 1.52065 X23 -5.63351 0.00000 0.00000 0.00014 0.00014 -5.63336 Y23 3.29157 0.00000 0.00000 -0.00036 -0.00036 3.29121 Z23 -1.77061 0.00000 0.00000 -0.00042 -0.00042 -1.77104 X24 -5.63385 0.00000 0.00000 0.00048 0.00048 -5.63337 Y24 -3.29132 0.00000 0.00000 0.00012 0.00013 -3.29119 Z24 1.77050 0.00000 0.00000 0.00054 0.00054 1.77104 X25 -5.36819 0.00000 0.00000 -0.00007 -0.00007 -5.36826 Y25 -3.64393 0.00000 0.00000 -0.00038 -0.00038 -3.64431 Z25 -1.52119 0.00000 0.00000 0.00054 0.00054 -1.52065 X26 -3.00174 0.00000 0.00000 0.00033 0.00033 -3.00142 Y26 -4.87075 0.00000 0.00000 0.00005 0.00005 -4.87069 Z26 0.47358 0.00000 0.00000 0.00034 0.00034 0.47393 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.248107D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 28 minutes 4.1 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 1 16:50:35 2010.