Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33064/Gau-27605.inp -scrdir=/home/scan-user-1/run/33064/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 27606. 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 3-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4849022.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine extrabasis scf=co nver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- cis Mo Complex freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00001 1.00825 -0.00007 C 0.11776 1.03186 2.05113 C 1.38808 2.47376 -0.09401 C -0.11763 1.03163 -2.05127 C -1.3885 2.47334 0.09384 O 0.18287 1.07852 3.22319 O 2.16467 3.35498 -0.15873 O -0.18268 1.07812 -3.22334 O -2.16549 3.35421 0.15857 P -1.8149 -0.67597 0.0292 P 1.81511 -0.67578 -0.02919 Cl -3.70518 -0.00953 -0.65547 Cl -2.37461 -1.57052 1.86154 Cl -1.58198 -2.39239 -1.19068 Cl 1.58352 -2.38976 1.19442 Cl 2.37183 -1.57402 -1.86064 Cl 3.70661 -0.00852 0.65123 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 42 0 0.000013 1.008247 -0.000065 2 6 0 0.117755 1.031856 2.051135 3 6 0 1.388082 2.473757 -0.094012 4 6 0 -0.117633 1.031631 -2.051272 5 6 0 -1.388498 2.473342 0.093841 6 8 0 0.182866 1.078519 3.223194 7 8 0 2.164667 3.354979 -0.158726 8 8 0 -0.182684 1.078122 -3.223344 9 8 0 -2.165491 3.354207 0.158572 10 15 0 -1.814897 -0.675966 0.029197 11 15 0 1.815106 -0.675781 -0.029187 12 17 0 -3.705177 -0.009529 -0.655468 13 17 0 -2.374609 -1.570516 1.861541 14 17 0 -1.581981 -2.392390 -1.190681 15 17 0 1.583517 -2.389755 1.194420 16 17 0 2.371834 -1.574015 -1.860639 17 17 0 3.706607 -0.008518 0.651231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054712 0.000000 3 C 2.020713 2.880011 0.000000 4 C 2.054711 4.109155 2.859680 0.000000 5 C 2.020714 2.859664 2.782927 2.880128 0.000000 6 O 3.229206 1.174793 3.795140 5.283227 3.769293 7 O 3.196569 3.803976 1.176361 3.766772 3.669612 8 O 3.229209 5.283231 3.769326 1.174796 3.795305 9 O 3.196577 3.766739 3.669724 3.804141 1.176364 10 P 2.476152 3.277199 4.493886 3.181972 3.178700 11 P 2.476159 3.181943 3.179016 3.277127 4.493906 12 Cl 3.897929 4.798436 5.694140 3.987826 3.477515 13 Cl 3.969184 3.608346 5.859878 5.212985 4.522164 14 Cl 3.935048 5.012378 5.805458 3.822153 5.036147 15 Cl 3.934552 3.819665 5.035077 5.013413 5.804641 16 Cl 3.969301 5.212812 4.524732 3.608764 5.860135 17 Cl 3.898312 3.990234 3.477447 4.796899 5.694770 6 7 8 9 10 6 O 0.000000 7 O 4.532901 0.000000 8 O 6.456894 4.481743 0.000000 9 O 4.481679 4.341768 4.533149 0.000000 10 P 4.155826 5.667518 4.039798 4.047462 0.000000 11 P 4.039772 4.047962 4.155716 5.667558 3.630472 12 Cl 5.598638 6.783932 4.492764 3.787877 2.118033 13 Cl 3.925833 6.996214 6.138068 5.215048 2.114470 14 Cl 5.885931 6.937907 4.258427 5.931639 2.118599 15 Cl 4.255193 5.930490 5.887468 6.936940 3.980457 16 Cl 6.137823 5.218660 3.926367 6.996564 4.680458 17 Cl 4.495931 3.787707 5.596401 6.784701 5.596376 11 12 13 14 15 11 P 0.000000 12 Cl 5.595502 0.000000 13 Cl 4.682853 3.246910 0.000000 14 Cl 3.979449 3.236115 3.258803 0.000000 15 Cl 2.118621 6.087516 4.096702 3.963470 0.000000 16 Cl 2.114471 6.389845 6.031862 4.092827 3.258874 17 Cl 2.118014 7.526088 6.394206 6.086432 3.236179 16 17 16 Cl 0.000000 17 Cl 3.246828 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 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 42 0 0.000013 1.008247 -0.000065 2 6 0 0.117755 1.031856 2.051135 3 6 0 1.388082 2.473757 -0.094012 4 6 0 -0.117633 1.031631 -2.051272 5 6 0 -1.388498 2.473342 0.093841 6 8 0 0.182866 1.078519 3.223194 7 8 0 2.164667 3.354979 -0.158726 8 8 0 -0.182684 1.078122 -3.223344 9 8 0 -2.165491 3.354207 0.158572 10 15 0 -1.814897 -0.675966 0.029197 11 15 0 1.815106 -0.675781 -0.029187 12 17 0 -3.705177 -0.009529 -0.655468 13 17 0 -2.374609 -1.570516 1.861541 14 17 0 -1.581981 -2.392390 -1.190681 15 17 0 1.583517 -2.389755 1.194420 16 17 0 2.371834 -1.574015 -1.860639 17 17 0 3.706607 -0.008518 0.651231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2434319 0.1846304 0.1578629 Standard basis: LANL2DZ (5D, 7F) There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1013.0883453526 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.692912000 A.U. after 17 cycles Convg = 0.6732D-09 -V/T = 2.2181 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12629. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.31D+02 8.65D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 1.01D+02 2.95D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.38D+00 1.67D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.96D-03 1.60D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.95D-05 1.19D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.31D-08 3.12D-05. 30 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 1.03D-10 1.76D-06. 4 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.54D-13 6.34D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 2.76D-16 2.52D-09. Inverted reduced A of dimension 343 with in-core refinement. Isotropic polarizability for W= 0.000000 208.27 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27286 -19.27286 -19.26849 -19.26849 -10.36087 Alpha occ. eigenvalues -- -10.36086 -10.35990 -10.35989 -2.51397 -1.54106 Alpha occ. eigenvalues -- -1.54100 -1.54023 -1.18994 -1.18922 -1.18531 Alpha occ. eigenvalues -- -1.18474 -0.93214 -0.93010 -0.86654 -0.86606 Alpha occ. eigenvalues -- -0.86584 -0.86469 -0.65839 -0.64881 -0.61116 Alpha occ. eigenvalues -- -0.59395 -0.59010 -0.58815 -0.51143 -0.50241 Alpha occ. eigenvalues -- -0.50178 -0.50094 -0.49497 -0.49361 -0.48999 Alpha occ. eigenvalues -- -0.48883 -0.48406 -0.48196 -0.48075 -0.47982 Alpha occ. eigenvalues -- -0.47696 -0.47666 -0.47476 -0.44362 -0.44238 Alpha occ. eigenvalues -- -0.43730 -0.39366 -0.39311 -0.38910 -0.38814 Alpha occ. eigenvalues -- -0.36810 -0.36548 -0.36222 -0.35828 -0.35498 Alpha occ. eigenvalues -- -0.35344 -0.35286 -0.35053 -0.28505 -0.28336 Alpha occ. eigenvalues -- -0.28334 Alpha virt. eigenvalues -- -0.13377 -0.13115 -0.10857 -0.09778 -0.09225 Alpha virt. eigenvalues -- -0.08998 -0.08389 -0.08233 -0.05249 -0.04942 Alpha virt. eigenvalues -- -0.04730 -0.03288 -0.02189 -0.02107 0.00067 Alpha virt. eigenvalues -- 0.01154 0.02032 0.02257 0.03128 0.06102 Alpha virt. eigenvalues -- 0.16793 0.20444 0.21061 0.22067 0.24762 Alpha virt. eigenvalues -- 0.25123 0.26949 0.27276 0.27651 0.29379 Alpha virt. eigenvalues -- 0.32207 0.32346 0.34697 0.35214 0.36658 Alpha virt. eigenvalues -- 0.39244 0.39589 0.42133 0.43651 0.45242 Alpha virt. eigenvalues -- 0.45512 0.47614 0.48022 0.50329 0.51429 Alpha virt. eigenvalues -- 0.55162 0.57058 0.57559 0.60012 0.60189 Alpha virt. eigenvalues -- 0.60611 0.62687 0.63543 0.63671 0.63841 Alpha virt. eigenvalues -- 0.64196 0.64243 0.65644 0.65687 0.65805 Alpha virt. eigenvalues -- 0.67077 0.67656 0.67900 0.69127 0.69697 Alpha virt. eigenvalues -- 0.69901 0.72081 0.72684 0.72825 0.73450 Alpha virt. eigenvalues -- 0.73564 0.74062 0.74519 0.74810 0.76283 Alpha virt. eigenvalues -- 0.76588 0.79374 0.80721 0.81305 0.81345 Alpha virt. eigenvalues -- 0.83354 0.83928 0.83971 0.86323 0.86402 Alpha virt. eigenvalues -- 0.87868 0.88097 0.92494 0.92962 0.94053 Alpha virt. eigenvalues -- 0.98702 1.22789 1.26479 1.30697 1.64322 Alpha virt. eigenvalues -- 1.76334 1.79074 1.79468 6.70892 7.06275 Alpha virt. eigenvalues -- 7.14939 7.25765 7.85977 8.41316 13.24396 Alpha virt. eigenvalues -- 16.36971 17.99385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.052069 -0.018606 -0.015683 -0.018554 -0.015591 0.009134 2 C -0.018606 5.390356 -0.008805 -0.011124 -0.009331 0.587400 3 C -0.015683 -0.008805 5.457627 -0.009336 -0.018636 -0.000022 4 C -0.018554 -0.011124 -0.009336 5.390286 -0.008792 0.000025 5 C -0.015591 -0.009331 -0.018636 -0.008792 5.457526 -0.000293 6 O 0.009134 0.587400 -0.000022 0.000025 -0.000293 7.499453 7 O 0.008098 -0.000008 0.580889 -0.000444 -0.000438 0.000034 8 O 0.009135 0.000025 -0.000293 0.587390 -0.000021 0.000000 9 O 0.008100 -0.000444 -0.000437 -0.000008 0.580876 0.000049 10 P 0.040058 0.010145 -0.008604 0.005559 -0.002565 -0.001119 11 P 0.039976 0.005561 -0.002535 0.010146 -0.008606 -0.001179 12 Cl -0.050737 -0.000224 0.000235 -0.001450 -0.002642 0.000002 13 Cl -0.051118 -0.002830 0.000157 0.000096 0.000084 0.000228 14 Cl -0.054018 -0.000014 0.000176 -0.001873 0.000223 0.000000 15 Cl -0.054018 -0.001884 0.000223 -0.000013 0.000177 0.000135 16 Cl -0.051109 0.000096 0.000085 -0.002825 0.000157 0.000000 17 Cl -0.050710 -0.001445 -0.002643 -0.000225 0.000235 0.000093 7 8 9 10 11 12 1 Mo 0.008098 0.009135 0.008100 0.040058 0.039976 -0.050737 2 C -0.000008 0.000025 -0.000444 0.010145 0.005561 -0.000224 3 C 0.580889 -0.000293 -0.000437 -0.008604 -0.002535 0.000235 4 C -0.000444 0.587390 -0.000008 0.005559 0.010146 -0.001450 5 C -0.000438 -0.000021 0.580876 -0.002565 -0.008606 -0.002642 6 O 0.000034 0.000000 0.000049 -0.001119 -0.001179 0.000002 7 O 7.506083 0.000049 0.000066 0.000028 -0.001191 0.000000 8 O 0.000049 7.499478 0.000034 -0.001178 -0.001119 0.000094 9 O 0.000066 0.000034 7.506103 -0.001192 0.000028 0.000084 10 P 0.000028 -0.001178 -0.001192 4.186675 0.001832 0.192273 11 P -0.001191 -0.001119 0.000028 0.001832 4.186753 0.000103 12 Cl 0.000000 0.000094 0.000084 0.192273 0.000103 7.022177 13 Cl 0.000000 0.000000 0.000007 0.196130 -0.000579 -0.045634 14 Cl 0.000000 0.000134 -0.000001 0.188766 -0.002966 -0.046214 15 Cl -0.000001 0.000000 0.000000 -0.002955 0.188740 0.000000 16 Cl 0.000007 0.000228 0.000000 -0.000586 0.196120 -0.000001 17 Cl 0.000084 0.000002 0.000000 0.000103 0.192305 0.000000 13 14 15 16 17 1 Mo -0.051118 -0.054018 -0.054018 -0.051109 -0.050710 2 C -0.002830 -0.000014 -0.001884 0.000096 -0.001445 3 C 0.000157 0.000176 0.000223 0.000085 -0.002643 4 C 0.000096 -0.001873 -0.000013 -0.002825 -0.000225 5 C 0.000084 0.000223 0.000177 0.000157 0.000235 6 O 0.000228 0.000000 0.000135 0.000000 0.000093 7 O 0.000000 0.000000 -0.000001 0.000007 0.000084 8 O 0.000000 0.000134 0.000000 0.000228 0.000002 9 O 0.000007 -0.000001 0.000000 0.000000 0.000000 10 P 0.196130 0.188766 -0.002955 -0.000586 0.000103 11 P -0.000579 -0.002966 0.188740 0.196120 0.192305 12 Cl -0.045634 -0.046214 0.000000 -0.000001 0.000000 13 Cl 7.011255 -0.043940 0.000124 0.000000 -0.000001 14 Cl -0.043940 7.032704 -0.000183 0.000123 0.000000 15 Cl 0.000124 -0.000183 7.032723 -0.043929 -0.046207 16 Cl 0.000000 0.000123 -0.043929 7.011255 -0.045647 17 Cl -0.000001 0.000000 -0.046207 -0.045647 7.022094 Mulliken atomic charges: 1 1 Mo 0.213574 2 C 0.061131 3 C 0.027601 4 C 0.061142 5 C 0.027636 6 O -0.093941 7 O -0.093257 8 O -0.093958 9 O -0.093266 10 P 0.196631 11 P 0.196611 12 Cl -0.068067 13 Cl -0.063978 14 Cl -0.072919 15 Cl -0.072932 16 Cl -0.063973 17 Cl -0.068035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.213574 2 C 0.061131 3 C 0.027601 4 C 0.061142 5 C 0.027636 6 O -0.093941 7 O -0.093257 8 O -0.093958 9 O -0.093266 10 P 0.196631 11 P 0.196611 12 Cl -0.068067 13 Cl -0.063978 14 Cl -0.072919 15 Cl -0.072932 16 Cl -0.063973 17 Cl -0.068035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.499156 2 C 1.176069 3 C 1.236876 4 C 1.176104 5 C 1.236838 6 O -0.767036 7 O -0.845069 8 O -0.767073 9 O -0.845063 10 P 2.019014 11 P 2.019030 12 Cl -0.526340 13 Cl -0.525454 14 Cl -0.518469 15 Cl -0.518463 16 Cl -0.525430 17 Cl -0.526378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.499156 2 C 1.176069 3 C 1.236876 4 C 1.176104 5 C 1.236838 6 O -0.767036 7 O -0.845069 8 O -0.767073 9 O -0.845063 10 P 2.019014 11 P 2.019030 12 Cl -0.526340 13 Cl -0.525454 14 Cl -0.518469 15 Cl -0.518463 16 Cl -0.525430 17 Cl -0.526378 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4481.6243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0711 Z= -0.0001 Tot= 0.0711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.3640 YY= -171.3133 ZZ= -171.7407 XY= 0.0007 XZ= -0.5141 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1087 YY= 0.1593 ZZ= -0.2680 XY= 0.0007 XZ= -0.5141 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0141 YYY= -9.5290 ZZZ= -0.0015 XYY= -0.0027 XXY= -7.7649 XXZ= 0.0020 XZZ= 0.0013 YZZ= 0.1225 YYZ= -0.0002 XYZ= 0.8467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4332.5090 YYYY= -2946.8301 ZZZZ= -2032.8725 XXXY= 0.0301 XXXZ= 3.2301 YYYX= -0.0339 YYYZ= 0.0178 ZZZX= -12.3988 ZZZY= -0.0096 XXYY= -1264.7417 XXZZ= -1016.4557 YYZZ= -775.1664 XXYZ= 0.0007 YYXZ= 3.5648 ZZXY= 0.0030 N-N= 1.013088345353D+03 E-N=-3.429979550431D+03 KE= 5.120405575367D+02 Exact polarizability: 218.233 0.002 208.553 1.267 0.003 198.018 Approx polarizability: 386.224 0.001 396.180 5.454 0.015 441.818 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16968. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -1.2564 -0.0001 0.0006 0.0008 0.8552 1.9789 Low frequencies --- 11.7536 20.2906 45.8866 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 -- 11.7347 20.2906 45.8865 Red. masses -- 29.9799 31.8753 18.5768 Frc consts -- 0.0024 0.0077 0.0230 IR Inten -- 0.0163 0.0042 0.0008 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 -0.03 0.00 0.00 0.01 0.00 2 6 0.01 -0.12 0.06 0.11 -0.04 -0.01 -0.20 0.03 0.01 3 6 -0.02 0.03 0.15 -0.01 -0.03 -0.08 0.01 0.01 0.24 4 6 0.01 0.12 0.06 -0.11 -0.04 0.01 0.20 0.03 -0.01 5 6 -0.02 -0.03 0.15 0.01 -0.03 0.08 -0.01 0.01 -0.24 6 8 0.02 -0.18 0.06 0.18 -0.05 -0.01 -0.33 0.06 0.02 7 8 -0.04 0.05 0.21 -0.01 -0.03 -0.14 0.03 0.01 0.45 8 8 0.01 0.18 0.06 -0.18 -0.05 0.01 0.33 0.06 -0.02 9 8 -0.04 -0.05 0.21 0.01 -0.03 0.14 -0.03 0.01 -0.45 10 15 0.01 -0.01 -0.04 -0.03 0.00 0.06 0.01 -0.01 0.04 11 15 0.01 0.01 -0.04 0.03 0.00 -0.06 -0.01 0.00 -0.04 12 17 0.13 -0.05 -0.40 0.08 -0.02 -0.25 -0.04 -0.08 0.09 13 17 -0.27 0.20 -0.03 -0.26 0.31 0.14 0.11 0.11 0.13 14 17 0.15 -0.15 0.18 0.03 -0.19 0.35 -0.03 -0.09 0.15 15 17 0.15 0.15 0.18 -0.03 -0.19 -0.35 0.03 -0.09 -0.15 16 17 -0.27 -0.20 -0.03 0.27 0.31 -0.14 -0.11 0.11 -0.13 17 17 0.12 0.05 -0.40 -0.08 -0.02 0.26 0.04 -0.08 -0.09 4 5 6 A A A Frequencies -- 50.4081 62.5310 70.5902 Red. masses -- 27.9931 20.6155 17.4449 Frc consts -- 0.0419 0.0475 0.0512 IR Inten -- 0.0309 0.4961 0.1629 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.11 0.00 0.01 0.00 -0.11 0.02 0.00 0.07 2 6 0.06 0.20 -0.01 0.12 -0.17 -0.12 0.17 0.14 0.06 3 6 0.05 0.06 -0.05 -0.10 0.11 0.04 -0.13 0.14 -0.01 4 6 -0.06 0.20 0.00 0.12 0.17 -0.12 0.17 -0.14 0.06 5 6 -0.05 0.06 0.06 -0.10 -0.11 0.04 -0.13 -0.14 -0.01 6 8 0.11 0.32 -0.01 0.28 -0.31 -0.13 0.36 0.28 0.05 7 8 0.11 0.00 -0.10 -0.19 0.20 0.18 -0.28 0.26 -0.07 8 8 -0.10 0.32 0.01 0.28 0.31 -0.13 0.36 -0.28 0.05 9 8 -0.11 0.00 0.10 -0.19 -0.20 0.18 -0.28 -0.26 -0.07 10 15 0.13 -0.02 0.00 0.01 0.00 -0.05 0.01 0.00 0.03 11 15 -0.13 -0.02 0.00 0.01 0.00 -0.05 0.01 0.00 0.03 12 17 0.07 -0.29 -0.08 -0.04 0.00 0.09 0.06 0.12 -0.03 13 17 0.21 -0.05 0.01 0.15 0.16 0.07 -0.12 -0.06 -0.04 14 17 0.38 -0.03 0.05 -0.18 -0.10 0.05 -0.03 0.06 -0.06 15 17 -0.38 -0.02 -0.05 -0.18 0.10 0.05 -0.03 -0.06 -0.06 16 17 -0.21 -0.05 -0.01 0.15 -0.16 0.07 -0.12 0.06 -0.04 17 17 -0.07 -0.29 0.08 -0.04 0.00 0.09 0.06 -0.12 -0.03 7 8 9 A A A Frequencies -- 79.5246 85.2495 86.4564 Red. masses -- 17.3922 19.3129 15.9344 Frc consts -- 0.0648 0.0827 0.0702 IR Inten -- 0.2795 0.7031 0.0378 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.00 -0.07 0.00 0.03 0.00 -0.02 0.00 2 6 -0.05 0.19 0.00 0.15 -0.05 0.02 0.19 0.05 -0.01 3 6 0.06 -0.12 -0.06 0.04 -0.12 -0.04 0.01 -0.02 0.17 4 6 0.05 0.19 0.00 0.16 0.05 0.02 -0.19 0.05 0.01 5 6 -0.05 -0.12 0.06 0.04 0.12 -0.04 -0.01 -0.02 -0.17 6 8 -0.12 0.55 -0.01 0.49 -0.14 0.00 0.45 0.16 -0.03 7 8 0.14 -0.20 -0.15 0.16 -0.24 -0.14 0.02 -0.01 0.43 8 8 0.12 0.55 0.01 0.50 0.14 0.00 -0.45 0.16 0.03 9 8 -0.14 -0.20 0.15 0.16 0.24 -0.14 -0.02 -0.01 -0.43 10 15 -0.04 -0.05 -0.02 -0.11 0.00 0.02 -0.02 -0.02 0.01 11 15 0.04 -0.05 0.02 -0.11 0.00 0.02 0.02 -0.02 -0.01 12 17 -0.02 0.04 0.01 -0.16 -0.18 0.00 0.01 0.02 -0.02 13 17 -0.07 -0.02 -0.01 -0.08 -0.07 0.00 -0.07 -0.06 -0.03 14 17 -0.16 -0.07 -0.01 0.07 0.02 0.02 -0.02 0.00 -0.03 15 17 0.16 -0.07 0.01 0.07 -0.02 0.02 0.02 0.00 0.03 16 17 0.07 -0.02 0.01 -0.08 0.07 0.00 0.07 -0.06 0.03 17 17 0.02 0.04 -0.01 -0.16 0.18 0.00 -0.01 0.02 0.02 10 11 12 A A A Frequencies -- 93.0873 98.3429 111.3030 Red. masses -- 16.6862 16.6106 32.0770 Frc consts -- 0.0852 0.0947 0.2341 IR Inten -- 0.5044 0.3744 0.0654 Atom AN X Y Z X Y Z X Y Z 1 42 -0.03 0.00 -0.05 0.00 0.04 0.00 -0.04 0.00 -0.01 2 6 0.02 0.15 -0.07 0.01 -0.05 0.00 -0.03 -0.01 -0.01 3 6 0.03 -0.05 0.15 0.18 -0.13 0.01 -0.03 0.03 0.00 4 6 0.02 -0.15 -0.07 -0.01 -0.05 0.00 -0.03 0.01 -0.01 5 6 0.03 0.05 0.15 -0.18 -0.13 -0.01 -0.03 -0.03 0.00 6 8 0.09 0.40 -0.08 0.04 -0.19 0.00 -0.06 -0.02 -0.01 7 8 0.11 -0.09 0.47 0.48 -0.39 0.03 -0.18 0.16 0.02 8 8 0.09 -0.40 -0.08 -0.04 -0.19 0.00 -0.06 0.02 -0.01 9 8 0.11 0.09 0.47 -0.48 -0.39 -0.03 -0.18 -0.16 0.02 10 15 -0.03 0.00 -0.06 0.01 0.07 -0.01 -0.04 0.24 0.01 11 15 -0.03 0.00 -0.06 -0.01 0.07 0.01 -0.04 -0.24 0.01 12 17 -0.07 -0.08 -0.03 -0.02 0.03 0.00 -0.17 -0.07 0.03 13 17 0.05 0.03 -0.02 0.03 0.09 0.01 0.06 0.29 0.05 14 17 -0.02 -0.02 -0.03 0.03 0.09 -0.03 0.33 0.37 -0.08 15 17 -0.02 0.02 -0.03 -0.03 0.09 0.03 0.33 -0.37 -0.08 16 17 0.05 -0.03 -0.02 -0.03 0.09 -0.01 0.06 -0.29 0.05 17 17 -0.07 0.08 -0.03 0.02 0.03 0.00 -0.17 0.06 0.03 13 14 15 A A A Frequencies -- 116.2068 121.5160 139.6967 Red. masses -- 33.2237 33.5342 29.2892 Frc consts -- 0.2643 0.2917 0.3368 IR Inten -- 0.0183 0.0485 0.5091 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.21 2 6 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.26 3 6 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.09 4 6 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.26 5 6 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.09 6 8 0.16 -0.04 -0.01 -0.12 0.00 0.01 0.01 0.09 0.25 7 8 -0.03 0.02 -0.04 0.07 -0.06 0.06 0.00 -0.04 -0.23 8 8 -0.16 -0.04 0.01 0.12 0.00 -0.01 0.01 -0.09 0.25 9 8 0.03 0.02 0.04 -0.07 -0.06 -0.06 0.00 0.04 -0.23 10 15 0.12 -0.03 -0.20 0.19 -0.05 0.13 0.00 0.00 -0.10 11 15 -0.12 -0.03 0.20 -0.19 -0.05 -0.13 0.00 0.00 -0.10 12 17 0.16 0.07 -0.21 0.41 0.39 0.05 -0.02 -0.16 -0.23 13 17 0.44 0.18 -0.03 0.01 -0.21 0.01 0.27 0.18 0.05 14 17 -0.26 -0.18 -0.09 0.13 -0.07 0.15 -0.23 -0.01 -0.16 15 17 0.26 -0.18 0.09 -0.13 -0.07 -0.15 -0.23 0.01 -0.16 16 17 -0.44 0.18 0.03 -0.01 -0.22 -0.01 0.27 -0.18 0.05 17 17 -0.16 0.07 0.21 -0.41 0.39 -0.05 -0.02 0.16 -0.23 16 17 18 A A A Frequencies -- 160.3505 166.4865 196.8717 Red. masses -- 33.7773 34.2561 31.7689 Frc consts -- 0.5117 0.5594 0.7255 IR Inten -- 0.1252 0.2296 0.0978 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.32 0.00 0.32 0.00 0.00 0.16 0.00 0.01 2 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 3 6 0.08 0.24 -0.01 0.23 0.09 0.00 0.19 0.01 0.00 4 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 5 6 -0.08 0.24 0.01 0.23 -0.09 0.00 0.19 -0.01 0.00 6 8 0.01 -0.16 0.01 -0.16 0.01 0.03 -0.08 0.02 0.03 7 8 0.25 0.10 -0.03 0.06 0.25 -0.01 -0.05 0.22 -0.01 8 8 -0.01 -0.16 -0.01 -0.16 -0.01 0.03 -0.08 -0.02 0.03 9 8 -0.25 0.10 0.03 0.06 -0.25 -0.01 -0.05 -0.22 -0.01 10 15 -0.07 0.01 -0.01 0.02 -0.07 -0.01 -0.16 0.22 -0.02 11 15 0.07 0.01 0.01 0.02 0.07 -0.01 -0.16 -0.22 -0.02 12 17 -0.08 -0.06 -0.08 -0.13 -0.32 0.15 -0.24 0.02 -0.18 13 17 -0.02 -0.30 -0.14 -0.30 0.08 -0.02 0.17 -0.23 -0.16 14 17 -0.23 -0.19 0.21 -0.12 -0.02 -0.14 -0.05 0.04 0.33 15 17 0.23 -0.19 -0.21 -0.12 0.02 -0.14 -0.06 -0.05 0.33 16 17 0.02 -0.30 0.14 -0.30 -0.08 -0.02 0.17 0.24 -0.16 17 17 0.08 -0.06 0.08 -0.13 0.32 0.15 -0.24 -0.02 -0.18 19 20 21 A A A Frequencies -- 197.7508 203.6952 206.5728 Red. masses -- 33.6594 31.2514 33.0769 Frc consts -- 0.7755 0.7640 0.8316 IR Inten -- 0.0006 0.3175 0.0259 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.15 0.00 2 6 0.04 0.00 -0.01 0.00 -0.05 0.15 0.00 0.09 0.00 3 6 0.00 0.00 -0.05 -0.02 0.00 0.12 0.02 0.17 -0.01 4 6 -0.04 0.00 0.01 0.00 0.05 0.15 0.00 0.09 0.00 5 6 0.00 0.00 0.05 -0.02 0.00 0.12 -0.02 0.17 0.01 6 8 -0.10 0.01 0.00 0.01 0.11 0.15 0.00 -0.08 0.01 7 8 0.00 0.01 0.04 -0.01 -0.03 -0.12 0.12 0.08 0.00 8 8 0.10 0.01 0.00 0.01 -0.11 0.15 0.00 -0.08 -0.01 9 8 0.00 0.00 -0.05 -0.01 0.03 -0.12 -0.12 0.08 0.00 10 15 -0.02 0.00 0.28 0.01 0.00 -0.27 0.21 -0.19 0.01 11 15 0.02 0.00 -0.28 0.01 0.00 -0.27 -0.21 -0.19 -0.01 12 17 0.16 -0.16 -0.30 -0.16 0.14 0.25 0.25 -0.17 0.22 13 17 0.02 -0.15 0.32 0.01 0.16 -0.30 -0.24 0.17 0.06 14 17 -0.21 0.29 -0.08 0.17 -0.28 0.05 -0.10 -0.13 -0.29 15 17 0.21 0.30 0.09 0.17 0.28 0.05 0.10 -0.13 0.29 16 17 -0.02 -0.15 -0.32 0.01 -0.17 -0.29 0.24 0.17 -0.07 17 17 -0.16 -0.16 0.30 -0.16 -0.14 0.25 -0.25 -0.17 -0.22 22 23 24 A A A Frequencies -- 269.0263 269.8659 382.0404 Red. masses -- 34.2302 34.4347 13.5781 Frc consts -- 1.4597 1.4776 1.1676 IR Inten -- 30.4134 14.2019 11.8345 Atom AN X Y Z X Y Z X Y Z 1 42 0.13 0.00 0.00 0.00 -0.12 0.00 0.01 0.00 0.07 2 6 0.07 0.00 0.00 0.00 -0.07 0.01 -0.01 -0.49 -0.21 3 6 0.08 -0.01 0.00 0.02 -0.06 0.00 0.02 0.00 0.31 4 6 0.07 0.00 0.00 0.00 -0.07 -0.01 -0.01 0.49 -0.21 5 6 0.08 0.01 0.00 -0.02 -0.06 0.00 0.02 0.00 0.31 6 8 -0.04 0.00 0.01 0.00 0.04 0.00 -0.01 0.19 -0.24 7 8 0.00 0.07 0.00 -0.05 -0.01 0.00 -0.01 0.00 -0.14 8 8 -0.04 0.00 0.01 0.00 0.04 0.00 -0.01 -0.19 -0.24 9 8 0.00 -0.07 0.00 0.05 -0.01 0.00 -0.01 0.00 -0.14 10 15 -0.26 -0.22 -0.01 0.24 0.21 0.01 0.00 0.00 -0.02 11 15 -0.26 0.22 -0.01 -0.24 0.21 -0.01 0.00 0.00 -0.02 12 17 -0.22 0.25 -0.13 0.18 -0.25 0.11 0.02 -0.01 0.00 13 17 0.05 -0.05 0.34 -0.04 0.04 -0.35 -0.01 -0.02 0.04 14 17 0.19 -0.17 -0.20 -0.19 0.22 0.24 0.00 0.03 0.02 15 17 0.19 0.18 -0.20 0.19 0.22 -0.24 0.00 -0.03 0.02 16 17 0.05 0.05 0.34 0.04 0.04 0.35 -0.01 0.02 0.04 17 17 -0.22 -0.25 -0.13 -0.18 -0.25 -0.11 0.02 0.01 0.00 25 26 27 A A A Frequencies -- 384.5984 408.3350 408.7072 Red. masses -- 13.2325 14.2574 18.1886 Frc consts -- 1.1532 1.4006 1.7901 IR Inten -- 0.0046 0.1417 8.5688 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.18 2 6 0.57 0.00 -0.06 0.07 0.06 0.46 0.03 0.36 -0.31 3 6 -0.01 0.00 -0.29 -0.10 -0.07 -0.02 -0.04 -0.21 0.08 4 6 -0.57 0.00 0.06 -0.07 0.06 -0.46 0.03 -0.36 -0.32 5 6 0.01 0.00 0.29 0.10 -0.08 0.01 -0.03 0.21 0.08 6 8 -0.23 0.00 -0.02 0.01 0.00 0.50 -0.03 -0.14 -0.29 7 8 0.01 0.01 0.14 -0.08 -0.10 0.02 -0.17 -0.11 -0.01 8 8 0.23 0.00 0.01 -0.01 -0.01 -0.50 -0.03 0.14 -0.30 9 8 -0.01 0.01 -0.14 0.08 -0.10 -0.02 -0.17 0.11 -0.01 10 15 0.00 0.00 0.06 0.00 0.03 -0.02 -0.01 -0.03 0.15 11 15 0.00 0.00 -0.06 0.00 0.03 0.02 -0.01 0.03 0.15 12 17 -0.03 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 13 17 0.03 0.04 -0.07 0.00 -0.01 0.01 0.04 0.06 -0.11 14 17 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 -0.04 -0.03 15 17 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.04 -0.03 16 17 -0.03 0.04 0.07 0.00 0.00 -0.01 0.04 -0.06 -0.11 17 17 0.03 0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 412.6573 422.3730 424.5374 Red. masses -- 16.4694 25.4018 18.5238 Frc consts -- 1.6524 2.6700 1.9670 IR Inten -- 59.4399 2.5253 52.0834 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 0.00 0.08 -0.04 0.00 0.00 0.00 0.15 0.00 2 6 -0.10 0.14 -0.12 -0.05 -0.02 0.01 0.01 0.14 -0.14 3 6 0.06 0.46 0.02 0.28 -0.27 -0.02 -0.36 -0.22 0.03 4 6 -0.10 -0.14 -0.12 -0.05 0.02 0.01 -0.01 0.14 0.14 5 6 0.07 -0.46 0.02 0.29 0.27 -0.02 0.36 -0.22 -0.03 6 8 0.02 -0.05 -0.12 0.02 0.01 0.00 -0.01 -0.05 -0.14 7 8 0.35 0.23 -0.03 -0.13 0.08 0.01 -0.25 -0.34 0.02 8 8 0.02 0.05 -0.12 0.02 -0.01 0.00 0.01 -0.05 0.14 9 8 0.35 -0.23 -0.03 -0.13 -0.09 0.01 0.25 -0.34 -0.02 10 15 0.06 0.09 0.07 -0.13 0.42 0.02 -0.21 -0.01 -0.01 11 15 0.06 -0.09 0.07 -0.13 -0.42 0.02 0.21 0.00 0.01 12 17 -0.07 0.02 -0.03 0.16 -0.06 0.05 0.15 -0.04 0.05 13 17 0.00 -0.01 0.01 -0.03 -0.06 0.09 0.03 0.03 -0.05 14 17 0.00 -0.08 -0.05 0.02 -0.24 -0.15 0.01 0.02 0.01 15 17 0.00 0.08 -0.05 0.02 0.24 -0.15 -0.01 0.02 -0.01 16 17 0.00 0.01 0.01 -0.03 0.06 0.09 -0.03 0.03 0.05 17 17 -0.07 -0.02 -0.03 0.15 0.06 0.05 -0.15 -0.04 -0.05 31 32 33 A A A Frequencies -- 443.4298 449.7878 457.3289 Red. masses -- 27.2287 29.1895 27.6011 Frc consts -- 3.1545 3.4793 3.4012 IR Inten -- 335.1703 2.1305 86.4713 Atom AN X Y Z X Y Z X Y Z 1 42 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 -0.08 0.00 2 6 0.10 -0.07 0.02 -0.20 -0.02 0.04 0.02 -0.19 0.04 3 6 -0.25 -0.07 -0.01 0.01 0.00 0.16 0.17 0.10 -0.04 4 6 0.10 0.07 0.02 0.20 -0.02 -0.04 -0.02 -0.19 -0.04 5 6 -0.25 0.07 -0.01 0.00 0.00 -0.16 -0.17 0.10 0.04 6 8 -0.03 0.02 0.03 0.06 0.01 0.03 -0.01 0.07 0.03 7 8 -0.12 -0.20 0.02 -0.01 -0.01 -0.07 0.14 0.17 0.00 8 8 -0.03 -0.02 0.03 -0.06 0.01 -0.03 0.01 0.07 -0.03 9 8 -0.12 0.20 0.02 0.01 -0.01 0.07 -0.14 0.17 0.00 10 15 0.45 0.20 0.04 -0.04 0.06 0.54 -0.36 0.35 -0.06 11 15 0.45 -0.20 0.04 0.04 0.06 -0.54 0.36 0.35 0.06 12 17 -0.26 0.06 -0.08 -0.06 0.02 -0.05 0.24 -0.09 0.08 13 17 -0.07 -0.08 0.11 0.07 0.10 -0.24 0.00 -0.04 0.05 14 17 -0.02 -0.10 -0.06 0.02 -0.17 -0.14 0.03 -0.15 -0.08 15 17 -0.02 0.10 -0.06 -0.02 -0.17 0.14 -0.03 -0.15 0.08 16 17 -0.07 0.08 0.11 -0.07 0.10 0.24 0.00 -0.04 -0.05 17 17 -0.26 -0.06 -0.08 0.06 0.02 0.05 -0.24 -0.09 -0.08 34 35 36 A A A Frequencies -- 466.3866 477.0998 483.0917 Red. masses -- 24.5718 15.2118 27.7468 Frc consts -- 3.1490 2.0401 3.8152 IR Inten -- 177.9094 87.7296 250.4896 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.08 -0.08 0.00 0.02 0.00 0.03 0.00 2 6 -0.05 -0.36 0.11 -0.31 0.03 0.00 0.01 0.06 -0.08 3 6 0.07 -0.04 -0.14 0.46 -0.28 -0.02 -0.15 -0.13 0.01 4 6 -0.05 0.36 0.11 -0.31 -0.03 0.00 -0.01 0.06 0.08 5 6 0.07 0.04 -0.14 0.46 0.28 -0.02 0.15 -0.13 -0.01 6 8 0.03 0.11 0.10 0.11 -0.01 -0.02 -0.01 -0.02 -0.11 7 8 0.00 0.05 0.04 -0.07 0.20 0.00 -0.16 -0.19 0.01 8 8 0.03 -0.11 0.10 0.11 0.01 -0.02 0.01 -0.02 0.11 9 8 0.00 -0.05 0.04 -0.07 -0.20 0.00 0.16 -0.19 -0.01 10 15 -0.02 -0.06 0.46 0.17 -0.12 -0.05 0.31 0.42 -0.02 11 15 -0.02 0.06 0.46 0.17 0.13 -0.05 -0.31 0.42 0.02 12 17 -0.06 0.02 -0.05 -0.07 0.03 -0.02 -0.12 0.00 -0.03 13 17 0.06 0.10 -0.21 -0.02 0.00 0.02 -0.07 -0.11 0.15 14 17 0.01 -0.09 -0.09 -0.02 0.04 0.03 -0.01 -0.19 -0.11 15 17 0.01 0.09 -0.09 -0.02 -0.04 0.03 0.01 -0.19 0.11 16 17 0.06 -0.10 -0.21 -0.02 0.00 0.02 0.07 -0.11 -0.15 17 17 -0.06 -0.02 -0.05 -0.07 -0.03 -0.02 0.12 0.00 0.03 37 38 39 A A A Frequencies -- 512.0814 529.0302 567.0645 Red. masses -- 12.3709 12.3843 15.0386 Frc consts -- 1.9113 2.0421 2.8492 IR Inten -- 0.0440 0.0400 114.4383 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.17 2 6 0.33 0.02 -0.02 -0.02 0.39 -0.02 0.02 0.23 0.07 3 6 0.06 0.00 0.59 0.41 -0.36 -0.05 0.05 0.00 0.61 4 6 -0.33 0.02 0.02 0.02 0.39 0.02 0.02 -0.23 0.07 5 6 -0.06 0.00 -0.59 -0.41 -0.36 0.05 0.05 0.00 0.61 6 8 -0.09 -0.01 0.01 0.01 -0.13 0.00 0.00 -0.05 0.09 7 8 -0.01 0.01 -0.18 -0.12 0.12 0.01 -0.01 0.00 -0.18 8 8 0.09 -0.01 -0.01 -0.01 -0.13 0.00 0.00 0.05 0.09 9 8 0.01 0.01 0.18 0.12 0.12 -0.01 -0.01 0.00 -0.18 10 15 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.08 11 15 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.00 0.08 12 17 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 13 17 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 15 17 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 16 17 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 586.3217 600.0425 1938.0443 Red. masses -- 14.5714 14.5777 13.4064 Frc consts -- 2.9514 3.0924 29.6681 IR Inten -- 109.2485 113.3853 1604.9585 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 2 6 0.63 -0.01 -0.04 -0.01 0.53 -0.02 0.03 0.02 0.56 3 6 0.19 -0.09 -0.02 -0.26 0.31 0.01 0.06 0.07 -0.01 4 6 0.63 0.01 -0.04 0.01 0.53 0.02 0.03 -0.02 0.56 5 6 0.19 0.09 -0.02 0.26 0.31 -0.01 0.06 -0.07 -0.01 6 8 -0.19 0.00 0.01 0.00 -0.15 0.01 -0.02 -0.02 -0.41 7 8 0.00 0.09 0.00 0.13 -0.02 -0.01 -0.04 -0.05 0.00 8 8 -0.19 0.00 0.01 0.00 -0.15 -0.01 -0.02 0.02 -0.41 9 8 0.00 -0.09 0.00 -0.13 -0.02 0.01 -0.04 0.05 0.00 10 15 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 11 15 0.04 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.00 12 17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1941.4848 1952.3297 2019.0963 Red. masses -- 13.3577 13.3433 13.2981 Frc consts -- 29.6654 29.9654 31.9413 IR Inten -- 813.2404 588.3744 544.6071 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.09 -0.02 -0.02 -0.35 0.03 0.02 0.46 3 6 0.37 0.43 -0.03 0.30 0.34 -0.03 0.23 0.26 -0.02 4 6 -0.01 0.00 -0.09 0.02 -0.02 0.35 -0.03 0.02 -0.46 5 6 0.37 -0.43 -0.03 -0.30 0.34 0.03 -0.23 0.26 0.02 6 8 0.00 0.00 0.07 0.01 0.01 0.25 -0.02 -0.01 -0.32 7 8 -0.27 -0.30 0.02 -0.22 -0.25 0.02 -0.16 -0.18 0.01 8 8 0.00 0.00 0.07 -0.01 0.01 -0.25 0.02 -0.01 0.32 9 8 -0.27 0.30 0.02 0.22 -0.25 -0.02 0.16 -0.18 -0.01 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7413.742259774.88546********** X 1.00000 0.00000 0.00028 Y 0.00000 1.00000 0.00000 Z -0.00028 0.00000 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) 0.01168 0.00886 0.00758 Rotational constants (GHZ): 0.24343 0.18463 0.15786 Zero-point vibrational energy 114418.7 (Joules/Mol) 27.34673 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.88 29.19 66.02 72.53 89.97 (Kelvin) 101.56 114.42 122.65 124.39 133.93 141.49 160.14 167.20 174.83 200.99 230.71 239.54 283.25 284.52 293.07 297.21 387.07 388.28 549.67 553.35 587.50 588.04 593.72 607.70 610.81 638.00 647.14 657.99 671.03 686.44 695.06 736.77 761.16 815.88 843.59 863.33 2788.41 2793.36 2808.96 2905.03 Zero-point correction= 0.043580 (Hartree/Particle) Thermal correction to Energy= 0.067035 Thermal correction to Enthalpy= 0.067979 Thermal correction to Gibbs Free Energy= -0.014395 Sum of electronic and zero-point Energies= -623.649332 Sum of electronic and thermal Energies= -623.625877 Sum of electronic and thermal Enthalpies= -623.624933 Sum of electronic and thermal Free Energies= -623.707307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.065 73.773 173.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.070 Vibrational 40.287 67.812 93.896 Vibration 1 0.593 1.987 7.693 Vibration 2 0.593 1.986 6.606 Vibration 3 0.595 1.979 4.987 Vibration 4 0.595 1.977 4.801 Vibration 5 0.597 1.972 4.376 Vibration 6 0.598 1.968 4.137 Vibration 7 0.600 1.963 3.903 Vibration 8 0.601 1.959 3.766 Vibration 9 0.601 1.959 3.739 Vibration 10 0.602 1.954 3.594 Vibration 11 0.604 1.950 3.487 Vibration 12 0.607 1.940 3.246 Vibration 13 0.608 1.936 3.163 Vibration 14 0.609 1.931 3.076 Vibration 15 0.615 1.914 2.808 Vibration 16 0.622 1.891 2.546 Vibration 17 0.624 1.884 2.475 Vibration 18 0.636 1.844 2.162 Vibration 19 0.637 1.843 2.154 Vibration 20 0.639 1.835 2.099 Vibration 21 0.641 1.831 2.074 Vibration 22 0.673 1.730 1.602 Vibration 23 0.674 1.729 1.597 Vibration 24 0.752 1.508 1.031 Vibration 25 0.754 1.503 1.021 Vibration 26 0.773 1.452 0.933 Vibration 27 0.773 1.451 0.931 Vibration 28 0.776 1.443 0.917 Vibration 29 0.785 1.422 0.884 Vibration 30 0.787 1.417 0.877 Vibration 31 0.803 1.375 0.816 Vibration 32 0.809 1.361 0.796 Vibration 33 0.815 1.345 0.774 Vibration 34 0.824 1.325 0.748 Vibration 35 0.834 1.301 0.718 Vibration 36 0.839 1.288 0.702 Vibration 37 0.867 1.223 0.629 Vibration 38 0.884 1.186 0.589 Vibration 39 0.923 1.103 0.510 Vibration 40 0.943 1.061 0.474 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.417992D+07 6.621168 15.245802 Total V=0 0.463909D+27 26.666433 61.401730 Vib (Bot) 0.976410D-09 -9.010368 -20.747138 Vib (Bot) 1 0.176567D+02 1.246911 2.871118 Vib (Bot) 2 0.102088D+02 1.008973 2.323247 Vib (Bot) 3 0.450682D+01 0.653870 1.505591 Vib (Bot) 4 0.410082D+01 0.612871 1.411188 Vib (Bot) 5 0.330141D+01 0.518700 1.194351 Vib (Bot) 6 0.292146D+01 0.465600 1.072083 Vib (Bot) 7 0.258987D+01 0.413279 0.951610 Vib (Bot) 8 0.241375D+01 0.382692 0.881181 Vib (Bot) 9 0.237958D+01 0.376499 0.866922 Vib (Bot) 10 0.220753D+01 0.343906 0.791873 Vib (Bot) 11 0.208752D+01 0.319631 0.735978 Vib (Bot) 12 0.183962D+01 0.264727 0.609557 Vib (Bot) 13 0.176009D+01 0.245535 0.565364 Vib (Bot) 14 0.168114D+01 0.225604 0.519472 Vib (Bot) 15 0.145567D+01 0.163063 0.375467 Vib (Bot) 16 0.126064D+01 0.100590 0.231617 Vib (Bot) 17 0.121184D+01 0.083445 0.192139 Vib (Bot) 18 0.101402D+01 0.006047 0.013924 Vib (Bot) 19 0.100918D+01 0.003968 0.009137 Vib (Bot) 20 0.977497D+00 -0.009885 -0.022760 Vib (Bot) 21 0.962794D+00 -0.016466 -0.037915 Vib (Bot) 22 0.718730D+00 -0.143434 -0.330269 Vib (Bot) 23 0.716188D+00 -0.144973 -0.333812 Vib (Bot) 24 0.472587D+00 -0.325518 -0.749534 Vib (Bot) 25 0.468598D+00 -0.329199 -0.758010 Vib (Bot) 26 0.433816D+00 -0.362694 -0.835134 Vib (Bot) 27 0.433301D+00 -0.363210 -0.836323 Vib (Bot) 28 0.427885D+00 -0.368673 -0.848901 Vib (Bot) 29 0.414966D+00 -0.381987 -0.879558 Vib (Bot) 30 0.412163D+00 -0.384931 -0.886336 Vib (Bot) 31 0.388784D+00 -0.410292 -0.944732 Vib (Bot) 32 0.381328D+00 -0.418701 -0.964094 Vib (Bot) 33 0.372737D+00 -0.428598 -0.986883 Vib (Bot) 34 0.362761D+00 -0.440380 -1.014012 Vib (Bot) 35 0.351419D+00 -0.454175 -1.045775 Vib (Bot) 36 0.345281D+00 -0.461827 -1.063395 Vib (Bot) 37 0.317494D+00 -0.498265 -1.147297 Vib (Bot) 38 0.302579D+00 -0.519161 -1.195413 Vib (Bot) 39 0.272194D+00 -0.565122 -1.301241 Vib (Bot) 40 0.258248D+00 -0.587963 -1.353836 Vib (Bot) 41 0.248838D+00 -0.604084 -1.390954 Vib (V=0) 0.108367D+12 11.034897 25.408790 Vib (V=0) 1 0.181638D+02 1.259207 2.899432 Vib (V=0) 2 0.107210D+02 1.030235 2.372205 Vib (V=0) 3 0.503447D+01 0.701953 1.616308 Vib (V=0) 4 0.463119D+01 0.665693 1.532815 Vib (V=0) 5 0.383906D+01 0.584225 1.345228 Vib (V=0) 6 0.346394D+01 0.539570 1.242406 Vib (V=0) 7 0.313770D+01 0.496611 1.143489 Vib (V=0) 8 0.296499D+01 0.472023 1.086874 Vib (V=0) 9 0.293154D+01 0.467096 1.075527 Vib (V=0) 10 0.276344D+01 0.441450 1.016477 Vib (V=0) 11 0.264657D+01 0.422683 0.973263 Vib (V=0) 12 0.240635D+01 0.381360 0.878113 Vib (V=0) 13 0.232973D+01 0.367306 0.845752 Vib (V=0) 14 0.225392D+01 0.352938 0.812670 Vib (V=0) 15 0.203915D+01 0.309449 0.712532 Vib (V=0) 16 0.185617D+01 0.268619 0.618517 Vib (V=0) 17 0.181094D+01 0.257903 0.593844 Vib (V=0) 18 0.163059D+01 0.212345 0.488943 Vib (V=0) 19 0.162625D+01 0.211188 0.486278 Vib (V=0) 20 0.159795D+01 0.203564 0.468723 Vib (V=0) 21 0.158488D+01 0.199997 0.460511 Vib (V=0) 22 0.137554D+01 0.138474 0.318847 Vib (V=0) 23 0.137346D+01 0.137815 0.317330 Vib (V=0) 24 0.118800D+01 0.074815 0.172268 Vib (V=0) 25 0.118526D+01 0.073814 0.169964 Vib (V=0) 26 0.116196D+01 0.065193 0.150112 Vib (V=0) 27 0.116163D+01 0.065067 0.149821 Vib (V=0) 28 0.115809D+01 0.063743 0.146774 Vib (V=0) 29 0.114977D+01 0.060610 0.139559 Vib (V=0) 30 0.114798D+01 0.059934 0.138004 Vib (V=0) 31 0.113337D+01 0.054370 0.125192 Vib (V=0) 32 0.112882D+01 0.052624 0.121171 Vib (V=0) 33 0.112364D+01 0.050629 0.116578 Vib (V=0) 34 0.111773D+01 0.048338 0.111303 Vib (V=0) 35 0.111114D+01 0.045770 0.105389 Vib (V=0) 36 0.110763D+01 0.044396 0.102226 Vib (V=0) 37 0.109229D+01 0.038336 0.088272 Vib (V=0) 38 0.108443D+01 0.035200 0.081051 Vib (V=0) 39 0.106929D+01 0.029095 0.066994 Vib (V=0) 40 0.106275D+01 0.026433 0.060864 Vib (V=0) 41 0.105850D+01 0.024690 0.056851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.103036D+08 7.012988 16.148002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000009494 0.000150345 -0.000002968 2 6 -0.000002847 -0.000000357 0.000151073 3 6 0.000055156 -0.000087414 -0.000010323 4 6 -0.000003447 -0.000002815 -0.000151475 5 6 -0.000063955 -0.000094010 0.000011401 6 8 -0.000002605 -0.000002714 -0.000145379 7 8 -0.000032604 0.000017683 0.000011219 8 8 0.000004970 -0.000001580 0.000146101 9 8 0.000039243 0.000020723 -0.000012346 10 15 0.000065319 0.000084561 -0.000011362 11 15 -0.000071063 0.000078776 0.000014388 12 17 0.000007545 -0.000049655 0.000024188 13 17 -0.000039914 -0.000021549 -0.000016670 14 17 -0.000031210 -0.000011400 0.000007666 15 17 0.000034906 -0.000012883 -0.000009435 16 17 0.000040047 -0.000020556 0.000016361 17 17 -0.000009035 -0.000047154 -0.000022440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151475 RMS 0.000058525 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 --- 0.00016 0.00050 0.00168 0.00253 0.00283 Eigenvalues --- 0.00392 0.00437 0.00510 0.00568 0.00642 Eigenvalues --- 0.00667 0.01567 0.01727 0.01908 0.02184 Eigenvalues --- 0.03160 0.03396 0.04655 0.04922 0.04959 Eigenvalues --- 0.05285 0.07514 0.07517 0.08953 0.09150 Eigenvalues --- 0.09366 0.09492 0.11191 0.11632 0.11903 Eigenvalues --- 0.12373 0.13174 0.22606 0.23952 0.24409 Eigenvalues --- 0.24774 0.24935 0.27657 0.44698 0.47031 Eigenvalues --- 0.48219 1.94277 1.94483 1.96444 2.09481 Angle between quadratic step and forces= 82.46 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000013 -0.000015 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00001 0.00000 -0.00012 -0.00012 -0.00010 Y1 1.90531 0.00015 0.00000 0.00047 0.00048 1.90579 Z1 -0.00012 0.00000 0.00000 -0.00014 -0.00016 -0.00028 X2 0.22252 0.00000 0.00000 -0.00085 -0.00086 0.22166 Y2 1.94993 0.00000 0.00000 0.00140 0.00141 1.95134 Z2 3.87608 0.00015 0.00000 -0.00003 -0.00004 3.87604 X3 2.62309 0.00006 0.00000 0.00082 0.00082 2.62392 Y3 4.67472 -0.00009 0.00000 -0.00064 -0.00063 4.67409 Z3 -0.17766 -0.00001 0.00000 0.00031 0.00031 -0.17735 X4 -0.22229 0.00000 0.00000 0.00042 0.00044 -0.22186 Y4 1.94950 0.00000 0.00000 -0.00001 0.00000 1.94950 Z4 -3.87634 -0.00015 0.00000 -0.00027 -0.00028 -3.87663 X5 -2.62388 -0.00006 0.00000 -0.00049 -0.00049 -2.62437 Y5 4.67394 -0.00009 0.00000 -0.00002 -0.00001 4.67393 Z5 0.17733 0.00001 0.00000 -0.00181 -0.00183 0.17550 X6 0.34557 0.00000 0.00000 -0.00096 -0.00098 0.34459 Y6 2.03811 0.00000 0.00000 0.00211 0.00212 2.04023 Z6 6.09095 -0.00015 0.00000 -0.00021 -0.00022 6.09073 X7 4.09063 -0.00003 0.00000 0.00061 0.00062 4.09125 Y7 6.33999 0.00002 0.00000 -0.00040 -0.00039 6.33960 Z7 -0.29995 0.00001 0.00000 0.00128 0.00128 -0.29867 X8 -0.34522 0.00000 0.00000 0.00041 0.00043 -0.34479 Y8 2.03736 0.00000 0.00000 -0.00002 -0.00001 2.03735 Z8 -6.09124 0.00015 0.00000 -0.00011 -0.00012 -6.09136 X9 -4.09218 0.00004 0.00000 0.00032 0.00033 -4.09186 Y9 6.33853 0.00002 0.00000 0.00081 0.00082 6.33936 Z9 0.29966 -0.00001 0.00000 -0.00357 -0.00360 0.29605 X10 -3.42966 0.00007 0.00000 0.00022 0.00022 -3.42944 Y10 -1.27739 0.00008 0.00000 0.00034 0.00036 -1.27703 Z10 0.05517 -0.00001 0.00000 0.00062 0.00060 0.05577 X11 3.43005 -0.00007 0.00000 -0.00054 -0.00054 3.42951 Y11 -1.27704 0.00008 0.00000 0.00026 0.00027 -1.27677 Z11 -0.05516 0.00001 0.00000 0.00032 0.00032 -0.05484 X12 -7.00177 0.00001 0.00000 -0.00219 -0.00219 -7.00396 Y12 -0.01801 -0.00005 0.00000 -0.00089 -0.00088 -0.01888 Z12 -1.23866 0.00002 0.00000 0.00652 0.00648 -1.23217 X13 -4.48736 -0.00004 0.00000 0.00362 0.00360 -4.48376 Y13 -2.96785 -0.00002 0.00000 -0.00430 -0.00428 -2.97212 Z13 3.51780 -0.00002 0.00000 -0.00042 -0.00045 3.51735 X14 -2.98951 -0.00003 0.00000 -0.00183 -0.00182 -2.99134 Y14 -4.52096 -0.00001 0.00000 0.00249 0.00250 -4.51846 Z14 -2.25006 0.00001 0.00000 -0.00295 -0.00298 -2.25304 X15 2.99241 0.00003 0.00000 -0.00055 -0.00056 2.99186 Y15 -4.51598 -0.00001 0.00000 -0.00090 -0.00089 -4.51687 Z15 2.25713 -0.00001 0.00000 -0.00122 -0.00122 2.25590 X16 4.48212 0.00004 0.00000 0.00148 0.00150 4.48361 Y16 -2.97446 -0.00002 0.00000 0.00064 0.00065 -2.97381 Z16 -3.51610 0.00002 0.00000 0.00056 0.00057 -3.51553 X17 7.00447 -0.00001 0.00000 -0.00040 -0.00040 7.00407 Y17 -0.01610 -0.00005 0.00000 -0.00154 -0.00153 -0.01763 Z17 1.23065 -0.00002 0.00000 0.00135 0.00136 1.23201 Item Value Threshold Converged? 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.00000944,-0.00004005,0.00002056,-0.00001636,0.00000903,0.00004715,0.0 0002244\\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 37 minutes 42.6 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 3 22:07:42 2010.