Entering Link 1 = C:\G03W\l1.exe PID= 1208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** %chk=OmofolarinDuduyemiMOcis.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 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 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 O 4 B5 1 A4 2 D3 0 O 3 B6 1 A5 2 D4 0 O 2 B7 1 A6 3 D5 0 O 5 B8 1 A7 2 D6 0 P 1 B9 2 A8 8 D7 0 P 1 B10 2 A9 8 D8 0 Cl 11 B11 1 A10 2 D9 0 Cl 11 B12 1 A11 2 D10 0 Cl 11 B13 1 A12 2 D11 0 Cl 10 B14 1 A13 2 D12 0 Cl 10 B15 1 A14 2 D13 0 Cl 10 B16 1 A15 2 D14 0 Variables: B1 2.01169 B2 2.01169 B3 2.05774 B4 2.05774 B5 1.17311 B6 1.17567 B7 1.17567 B8 1.17311 B9 2.51201 B10 2.51201 B11 2.2362 B12 2.23989 B13 2.2398 B14 2.23988 B15 2.23619 B16 2.2398 A1 87.06405 A2 89.06094 A3 89.74154 A4 177.92405 A5 177.83367 A6 177.83489 A7 177.92333 A8 176.08738 A9 89.41089 A10 120.3671 A11 116.00263 A12 118.18405 A13 116.0032 A14 120.3697 A15 118.18029 D1 -89.78883 D2 89.07331 D3 41.31144 D4 11.2715 D5 11.27288 D6 -45.70134 D7 -14.51983 D8 -170.42655 D9 95.52669 D10 -24.20167 D11 -141.36054 D12 1.56691 D13 121.29834 D14 -115.58997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0117 calculate D2E/DX2 analytically ! ! B2 2.0117 calculate D2E/DX2 analytically ! ! B3 2.0577 calculate D2E/DX2 analytically ! ! B4 2.0577 calculate D2E/DX2 analytically ! ! B5 1.1731 calculate D2E/DX2 analytically ! ! B6 1.1757 calculate D2E/DX2 analytically ! ! B7 1.1757 calculate D2E/DX2 analytically ! ! B8 1.1731 calculate D2E/DX2 analytically ! ! B9 2.512 calculate D2E/DX2 analytically ! ! B10 2.512 calculate D2E/DX2 analytically ! ! B11 2.2362 calculate D2E/DX2 analytically ! ! B12 2.2399 calculate D2E/DX2 analytically ! ! B13 2.2398 calculate D2E/DX2 analytically ! ! B14 2.2399 calculate D2E/DX2 analytically ! ! B15 2.2362 calculate D2E/DX2 analytically ! ! B16 2.2398 calculate D2E/DX2 analytically ! ! A1 87.0641 calculate D2E/DX2 analytically ! ! A2 89.0609 calculate D2E/DX2 analytically ! ! A3 89.7415 calculate D2E/DX2 analytically ! ! A4 177.9241 calculate D2E/DX2 analytically ! ! A5 177.8337 calculate D2E/DX2 analytically ! ! A6 177.8349 calculate D2E/DX2 analytically ! ! A7 177.9233 calculate D2E/DX2 analytically ! ! A8 176.0874 calculate D2E/DX2 analytically ! ! A9 89.4109 calculate D2E/DX2 analytically ! ! A10 120.3671 calculate D2E/DX2 analytically ! ! A11 116.0026 calculate D2E/DX2 analytically ! ! A12 118.1841 calculate D2E/DX2 analytically ! ! A13 116.0032 calculate D2E/DX2 analytically ! ! A14 120.3697 calculate D2E/DX2 analytically ! ! A15 118.1803 calculate D2E/DX2 analytically ! ! D1 -89.7888 calculate D2E/DX2 analytically ! ! D2 89.0733 calculate D2E/DX2 analytically ! ! D3 41.3114 calculate D2E/DX2 analytically ! ! D4 11.2715 calculate D2E/DX2 analytically ! ! D5 11.2729 calculate D2E/DX2 analytically ! ! D6 -45.7013 calculate D2E/DX2 analytically ! ! D7 -14.5198 calculate D2E/DX2 analytically ! ! D8 -170.4265 calculate D2E/DX2 analytically ! ! D9 95.5267 calculate D2E/DX2 analytically ! ! D10 -24.2017 calculate D2E/DX2 analytically ! ! D11 -141.3605 calculate D2E/DX2 analytically ! ! D12 1.5669 calculate D2E/DX2 analytically ! ! D13 121.2983 calculate D2E/DX2 analytically ! ! D14 -115.59 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.011686 3 6 0 2.009045 0.000000 0.103038 4 6 0 0.007583 2.057451 0.033724 5 6 0 0.033280 -2.057450 0.009282 6 8 0 0.039954 3.229003 0.084853 7 8 0 3.180103 -0.008686 0.206739 8 8 0 0.043559 0.008683 3.186519 9 8 0 0.082659 -3.229003 0.044259 10 15 0 0.154331 0.074582 -2.506156 11 15 0 -2.510773 -0.074493 0.025828 12 17 0 -3.699562 1.811513 -0.148359 13 17 0 -3.448938 -0.927983 1.872041 14 17 0 -3.547411 -1.338542 -1.505274 15 17 0 2.046293 0.927757 -3.348565 16 17 0 0.040784 -1.811280 -3.702482 17 17 0 -1.321486 1.339049 -3.619620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011686 0.000000 3 C 2.011686 2.771137 0.000000 4 C 2.057741 2.854031 2.871195 0.000000 5 C 2.057740 2.871207 2.854039 4.115054 0.000000 6 O 3.230365 3.760418 3.782077 1.173114 5.286997 7 O 3.186828 3.656633 1.175673 3.789953 3.760176 8 O 3.186829 1.175673 3.656647 3.760168 3.789966 9 O 3.230364 3.782071 3.760436 5.286997 1.173114 10 P 2.512011 4.521093 3.202097 3.225569 3.299644 11 P 2.512010 3.202055 4.521091 3.299600 3.225616 12 Cl 4.121935 4.651250 5.994412 3.719753 5.378460 13 Cl 4.032476 3.574328 5.812065 4.923389 4.107482 14 Cl 4.079420 5.171540 5.937387 5.151627 3.953740 15 Cl 4.032485 5.812086 3.574309 4.107606 4.923294 16 Cl 4.121986 5.994507 4.651534 5.378422 3.719926 17 Cl 4.079342 5.937254 5.171429 3.953410 5.151751 6 7 8 9 10 6 O 0.000000 7 O 4.511987 0.000000 8 O 4.471108 4.326350 0.000000 9 O 6.458274 4.471130 4.511976 0.000000 10 P 4.083721 4.064731 5.694135 4.174138 0.000000 11 P 4.174060 5.694131 4.064665 4.083768 3.679122 12 Cl 4.005951 7.125238 5.327529 6.304688 4.840312 13 Cl 5.713750 6.896559 3.847431 4.594307 5.758237 14 Cl 6.021641 7.068165 6.059951 4.376335 4.086756 15 Cl 4.594506 3.847420 6.896591 5.713647 2.239884 16 Cl 6.304630 5.327915 7.125350 4.006215 2.236194 17 Cl 4.375908 6.059845 7.068010 6.021855 2.239802 11 12 13 14 15 11 P 0.000000 12 Cl 2.236197 0.000000 13 Cl 2.239889 3.413160 0.000000 14 Cl 2.239802 3.433251 3.403603 0.000000 15 Cl 5.758288 6.636053 7.803593 6.310575 0.000000 16 Cl 4.840162 6.304491 6.635788 4.233952 3.413158 17 Cl 4.086783 4.234161 6.310612 4.073659 3.403611 16 17 16 Cl 0.000000 17 Cl 3.433253 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000005 1.042126 -0.000015 2 6 0 1.383403 2.500551 0.077801 3 6 0 -1.383365 2.500603 -0.077747 4 6 0 -0.097790 1.071741 2.055188 5 6 0 0.097777 1.071835 -2.055216 6 8 0 -0.151822 1.131072 3.225554 7 8 0 -2.159216 3.382378 -0.130041 8 8 0 2.159303 3.382281 0.130143 9 8 0 0.151849 1.131236 -3.225577 10 15 0 -1.839351 -0.668482 -0.028771 11 15 0 1.839322 -0.668501 0.028734 12 17 0 2.474159 -1.613640 1.953382 13 17 0 3.835922 0.023802 -0.713835 14 17 0 1.607713 -2.492488 -1.250383 15 17 0 -3.836022 0.023900 0.713517 16 17 0 -2.474003 -1.613945 -1.953318 17 17 0 -1.607793 -2.492256 1.250660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316228 0.1748478 0.1495766 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6171448988 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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. 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) 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. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.577071955 A.U. after 17 cycles Convg = 0.9377D-09 -V/T = 2.2190 S**2 = 0.0000 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 6 Len= 172 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. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 51 vectors were produced by pass 5. 29 vectors were produced by pass 6. 7 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 345 with in-core refinement. Isotropic polarizability for W= 0.000000 231.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27748 -19.27747 -10.37014 Alpha occ. eigenvalues -- -10.37013 -10.36916 -10.36915 -2.52824 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20004 -1.19933 -1.19425 Alpha occ. eigenvalues -- -1.19366 -0.90609 -0.90424 -0.85185 -0.85162 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59876 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50113 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48893 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37983 -0.37949 -0.37611 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36010 -0.35820 -0.35707 -0.35561 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29475 -0.29375 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13173 -0.12985 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09819 -0.06681 -0.06492 Alpha virt. eigenvalues -- -0.05928 -0.04775 -0.03322 -0.03178 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20347 0.21441 0.21962 0.24194 Alpha virt. eigenvalues -- 0.24423 0.27065 0.28817 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35756 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42700 0.45912 0.47469 0.47540 Alpha virt. eigenvalues -- 0.47956 0.49207 0.51454 0.52553 0.52708 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62459 0.62882 Alpha virt. eigenvalues -- 0.63730 0.63919 0.64764 0.65390 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68676 0.69284 Alpha virt. eigenvalues -- 0.70515 0.71565 0.71663 0.72332 0.72472 Alpha virt. eigenvalues -- 0.73334 0.75737 0.76855 0.77031 0.78512 Alpha virt. eigenvalues -- 0.79532 0.79792 0.79952 0.82039 0.82680 Alpha virt. eigenvalues -- 0.83240 0.86247 0.89188 0.89951 0.91646 Alpha virt. eigenvalues -- 0.93952 1.19157 1.19826 1.23418 1.63284 Alpha virt. eigenvalues -- 1.74868 1.76748 1.77346 5.93375 6.26392 Alpha virt. eigenvalues -- 6.32630 6.39284 6.84748 7.80023 12.49338 Alpha virt. eigenvalues -- 15.33209 17.56825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167431 -0.017954 -0.017964 -0.033393 -0.033395 0.009023 2 C -0.017954 5.433642 -0.018615 -0.010894 -0.010023 -0.000203 3 C -0.017964 -0.018615 5.433654 -0.010023 -0.010894 0.000009 4 C -0.033393 -0.010894 -0.010023 5.385384 -0.009486 0.593914 5 C -0.033395 -0.010023 -0.010894 -0.009486 5.385390 0.000014 6 O 0.009023 -0.000203 0.000009 0.593914 0.000014 7.481997 7 O 0.007013 -0.000443 0.585601 -0.000032 -0.000423 0.000035 8 O 0.007013 0.585601 -0.000443 -0.000423 -0.000032 0.000048 9 O 0.009025 0.000009 -0.000203 0.000014 0.593912 0.000000 10 P -0.015780 -0.007431 0.001708 0.007010 0.009831 -0.001124 11 P -0.015773 0.001705 -0.007431 0.009829 0.007012 -0.001105 12 Cl -0.041248 0.000246 0.000114 -0.000951 -0.000043 0.000161 13 Cl -0.042573 -0.000304 0.000173 -0.000227 -0.001107 0.000001 14 Cl -0.044335 0.000087 0.000128 -0.000044 -0.000864 0.000000 15 Cl -0.042571 0.000173 -0.000304 -0.001107 -0.000227 0.000069 16 Cl -0.041246 0.000114 0.000246 -0.000043 -0.000950 0.000000 17 Cl -0.044337 0.000128 0.000087 -0.000864 -0.000044 0.000095 7 8 9 10 11 12 1 Mo 0.007013 0.007013 0.009025 -0.015780 -0.015773 -0.041248 2 C -0.000443 0.585601 0.000009 -0.007431 0.001705 0.000246 3 C 0.585601 -0.000443 -0.000203 0.001708 -0.007431 0.000114 4 C -0.000032 -0.000423 0.000014 0.007010 0.009829 -0.000951 5 C -0.000423 -0.000032 0.593912 0.009831 0.007012 -0.000043 6 O 0.000035 0.000048 0.000000 -0.001124 -0.001105 0.000161 7 O 7.494511 0.000067 0.000048 -0.001250 0.000025 0.000000 8 O 0.000067 7.494511 0.000035 0.000025 -0.001250 0.000003 9 O 0.000048 0.000035 7.482002 -0.001104 -0.001124 0.000000 10 P -0.001250 0.000025 -0.001104 4.220390 0.001820 -0.000309 11 P 0.000025 -0.001250 -0.001124 0.001820 4.220380 0.159410 12 Cl 0.000000 0.000003 0.000000 -0.000309 0.159410 7.063972 13 Cl 0.000000 0.000047 0.000069 0.000061 0.156398 -0.034008 14 Cl 0.000000 0.000000 0.000095 -0.001861 0.155004 -0.032102 15 Cl 0.000047 0.000000 0.000001 0.156398 0.000061 0.000000 16 Cl 0.000003 0.000000 0.000161 0.159409 -0.000309 0.000000 17 Cl 0.000000 0.000000 0.000000 0.155003 -0.001861 0.000036 13 14 15 16 17 1 Mo -0.042573 -0.044335 -0.042571 -0.041246 -0.044337 2 C -0.000304 0.000087 0.000173 0.000114 0.000128 3 C 0.000173 0.000128 -0.000304 0.000246 0.000087 4 C -0.000227 -0.000044 -0.001107 -0.000043 -0.000864 5 C -0.001107 -0.000864 -0.000227 -0.000950 -0.000044 6 O 0.000001 0.000000 0.000069 0.000000 0.000095 7 O 0.000000 0.000000 0.000047 0.000003 0.000000 8 O 0.000047 0.000000 0.000000 0.000000 0.000000 9 O 0.000069 0.000095 0.000001 0.000161 0.000000 10 P 0.000061 -0.001861 0.156398 0.159409 0.155003 11 P 0.156398 0.155004 0.000061 -0.000309 -0.001861 12 Cl -0.034008 -0.032102 0.000000 0.000000 0.000036 13 Cl 7.077901 -0.034088 0.000000 0.000000 0.000000 14 Cl -0.034088 7.080463 0.000000 0.000036 -0.000047 15 Cl 0.000000 0.000000 7.077897 -0.034009 -0.034087 16 Cl 0.000000 0.000036 -0.034009 7.063970 -0.032102 17 Cl 0.000000 -0.000047 -0.034087 -0.032102 7.080468 Mulliken atomic charges: 1 1 Mo 0.191064 2 C 0.044162 3 C 0.044159 4 C 0.071336 5 C 0.071330 6 O -0.082933 7 O -0.085201 8 O -0.085201 9 O -0.082937 10 P 0.317204 11 P 0.317207 12 Cl -0.115281 13 Cl -0.122342 14 Cl -0.122473 15 Cl -0.122339 16 Cl -0.115279 17 Cl -0.122475 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191064 2 C 0.044162 3 C 0.044159 4 C 0.071336 5 C 0.071330 6 O -0.082933 7 O -0.085201 8 O -0.085201 9 O -0.082937 10 P 0.317204 11 P 0.317207 12 Cl -0.115281 13 Cl -0.122342 14 Cl -0.122473 15 Cl -0.122339 16 Cl -0.115279 17 Cl -0.122475 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.475361 2 C 1.240879 3 C 1.240887 4 C 1.141161 5 C 1.141186 6 O -0.735894 7 O -0.834313 8 O -0.834308 9 O -0.735913 10 P 1.761617 11 P 1.761612 12 Cl -0.448962 13 Cl -0.451723 14 Cl -0.435090 15 Cl -0.451726 16 Cl -0.448970 17 Cl -0.435084 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475361 2 C 1.240879 3 C 1.240887 4 C 1.141161 5 C 1.141186 6 O -0.735894 7 O -0.834313 8 O -0.834308 9 O -0.735913 10 P 1.761617 11 P 1.761612 12 Cl -0.448962 13 Cl -0.451723 14 Cl -0.435090 15 Cl -0.451726 16 Cl -0.448970 17 Cl -0.435084 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.2780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 1.3104 Z= -0.0001 Tot= 1.3104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0828 YY= -173.3850 ZZ= -173.1412 XY= -0.0001 XZ= 0.5393 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5464 YY= 1.1513 ZZ= 1.3951 XY= -0.0001 XZ= 0.5393 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 4.3864 ZZZ= 0.0001 XYY= 0.0003 XXY= -0.5710 XXZ= -0.0002 XZZ= -0.0008 YZZ= 4.9528 YYZ= 0.0000 XYZ= -0.2294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.2751 YYYY= -3090.8468 ZZZZ= -2111.4311 XXXY= -0.0024 XXXZ= -1.1976 YYYX= 0.0044 YYYZ= -0.0011 ZZZX= 9.3282 ZZZY= 0.0051 XXYY= -1340.7912 XXZZ= -1087.1613 YYZZ= -815.2816 XXYZ= -0.0017 YYXZ= -1.9613 ZZXY= -0.0014 N-N= 9.966171448988D+02 E-N=-3.396144444303D+03 KE= 5.115409800348D+02 Exact polarizability: 250.261 0.000 231.725 -0.849 0.000 212.637 Approx polarizability: 461.400 -0.001 471.912 -3.406 0.000 493.244 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3241 LenP2D= 16816. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -1.7476 -0.0007 -0.0003 -0.0003 1.0614 1.4885 Low frequencies --- 10.7685 17.6291 42.0541 Diagonal vibrational polarizability: 100.4536352 70.2424767 53.2695834 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 -- 10.7513 17.6291 42.0541 Red. masses -- 29.7729 32.3124 19.3379 Frc consts -- 0.0020 0.0059 0.0202 IR Inten -- 0.0264 0.0074 0.0048 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 0.03 0.00 2 6 0.02 -0.03 0.15 0.00 -0.02 0.08 0.02 0.02 -0.22 3 6 0.02 0.03 0.15 0.00 -0.02 -0.08 -0.02 0.02 0.22 4 6 0.00 -0.12 0.06 -0.11 -0.03 0.00 0.21 0.06 0.01 5 6 0.00 0.12 0.06 0.11 -0.03 0.00 -0.21 0.06 -0.01 6 8 -0.01 -0.19 0.07 -0.17 -0.03 -0.01 0.34 0.09 0.01 7 8 0.04 0.05 0.21 0.00 -0.02 -0.13 -0.04 0.02 0.41 8 8 0.04 -0.05 0.21 0.00 -0.02 0.13 0.04 0.02 -0.41 9 8 -0.01 0.19 0.07 0.17 -0.03 0.01 -0.34 0.09 -0.01 10 15 -0.01 0.01 -0.04 -0.02 0.00 -0.07 0.03 0.00 -0.02 11 15 -0.01 -0.01 -0.04 0.02 0.00 0.07 -0.03 0.00 0.02 12 17 0.27 0.20 -0.03 0.25 0.32 0.15 -0.16 0.11 0.12 13 17 -0.13 -0.05 -0.39 -0.09 -0.04 -0.25 0.04 -0.13 0.08 14 17 -0.15 -0.15 0.18 -0.05 -0.20 0.36 -0.02 -0.09 0.14 15 17 -0.13 0.05 -0.39 0.09 -0.04 0.25 -0.04 -0.13 -0.08 16 17 0.27 -0.20 -0.03 -0.25 0.32 -0.15 0.16 0.11 -0.12 17 17 -0.15 0.15 0.18 0.05 -0.20 -0.36 0.02 -0.09 -0.14 4 5 6 A A A Frequencies -- 44.4384 56.2264 66.6684 Red. masses -- 28.2468 22.6592 17.5899 Frc consts -- 0.0329 0.0422 0.0461 IR Inten -- 0.1031 0.8288 0.2243 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.11 0.00 -0.01 0.00 -0.12 -0.03 0.00 0.04 2 6 -0.04 -0.07 -0.10 0.07 -0.08 0.06 0.16 -0.18 -0.01 3 6 0.04 -0.07 0.10 0.07 0.08 0.06 0.16 0.18 -0.01 4 6 0.11 -0.17 0.01 -0.07 -0.21 -0.12 -0.15 0.11 0.03 5 6 -0.11 -0.17 -0.01 -0.07 0.21 -0.12 -0.15 -0.11 0.03 6 8 0.17 -0.24 0.01 -0.15 -0.37 -0.12 -0.31 0.20 0.02 7 8 0.08 -0.03 0.17 0.13 0.14 0.20 0.33 0.32 -0.04 8 8 -0.08 -0.03 -0.18 0.13 -0.15 0.20 0.33 -0.32 -0.04 9 8 -0.17 -0.24 -0.01 -0.15 0.37 -0.12 -0.31 -0.20 0.02 10 15 -0.12 0.01 0.00 -0.02 0.01 -0.08 -0.04 0.02 0.02 11 15 0.12 0.01 0.00 -0.02 -0.01 -0.08 -0.04 -0.02 0.02 12 17 0.19 0.09 0.02 -0.20 0.19 0.08 0.08 -0.03 -0.02 13 17 0.07 0.27 0.08 0.05 -0.02 0.09 -0.11 0.15 -0.01 14 17 0.41 -0.02 -0.01 0.19 -0.14 0.06 0.09 0.01 -0.05 15 17 -0.07 0.27 -0.08 0.05 0.02 0.09 -0.11 -0.15 -0.01 16 17 -0.19 0.09 -0.02 -0.20 -0.19 0.08 0.08 0.03 -0.02 17 17 -0.41 -0.02 0.01 0.19 0.14 0.06 0.09 -0.01 -0.05 7 8 9 A A A Frequencies -- 78.3377 80.8722 86.2208 Red. masses -- 17.1883 19.5458 16.0801 Frc consts -- 0.0621 0.0753 0.0704 IR Inten -- 0.2442 0.4673 0.0202 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.04 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 2 6 0.05 -0.10 0.05 0.01 -0.07 0.01 0.00 -0.01 -0.18 3 6 -0.05 -0.10 -0.05 0.01 0.07 0.01 0.00 -0.01 0.18 4 6 0.03 0.21 0.00 0.20 0.02 0.00 -0.18 0.05 -0.01 5 6 -0.03 0.21 0.00 0.20 -0.02 0.00 0.18 0.05 0.01 6 8 0.07 0.57 -0.02 0.57 0.06 0.01 -0.42 0.13 -0.02 7 8 -0.13 -0.18 -0.13 0.06 0.12 0.05 0.00 0.01 0.47 8 8 0.13 -0.18 0.13 0.06 -0.12 0.05 0.00 0.01 -0.47 9 8 -0.07 0.57 0.02 0.57 -0.06 0.01 0.42 0.13 0.02 10 15 -0.02 -0.06 0.03 -0.11 0.04 -0.01 -0.01 -0.02 -0.04 11 15 0.02 -0.06 -0.03 -0.11 -0.04 -0.01 0.01 -0.02 0.04 12 17 0.04 -0.03 -0.02 -0.08 0.01 0.00 0.09 -0.08 -0.02 13 17 0.00 0.02 -0.01 -0.19 0.17 -0.01 -0.02 0.02 0.00 14 17 0.16 -0.09 -0.01 0.09 -0.07 0.00 0.00 0.01 -0.01 15 17 0.00 0.02 0.01 -0.19 -0.17 -0.01 0.02 0.02 0.00 16 17 -0.04 -0.03 0.02 -0.08 -0.01 0.00 -0.09 -0.08 0.02 17 17 -0.16 -0.09 0.01 0.09 0.07 0.00 0.00 0.01 0.01 10 11 12 A A A Frequencies -- 92.6444 97.6411 97.9419 Red. masses -- 17.0881 27.5395 17.4404 Frc consts -- 0.0864 0.1547 0.0986 IR Inten -- 0.4116 0.0652 0.2571 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 -0.01 0.01 0.16 0.07 -0.09 -0.04 -0.18 0.14 0.02 3 6 -0.01 -0.01 0.16 0.07 0.09 -0.04 0.18 0.14 -0.02 4 6 0.01 0.16 -0.05 0.05 -0.05 0.01 0.02 0.04 0.00 5 6 0.01 -0.16 -0.05 0.05 0.05 0.01 -0.02 0.04 0.00 6 8 -0.01 0.43 -0.06 0.16 -0.12 0.01 0.06 0.14 0.00 7 8 -0.03 -0.01 0.47 0.24 0.23 -0.10 0.46 0.39 -0.04 8 8 -0.03 0.01 0.47 0.24 -0.23 -0.10 -0.46 0.39 0.04 9 8 -0.01 -0.43 -0.06 0.16 0.12 0.01 -0.06 0.14 0.00 10 15 0.02 -0.03 -0.06 0.01 -0.19 0.02 0.03 -0.07 -0.01 11 15 0.02 0.03 -0.06 0.01 0.19 0.02 -0.03 -0.07 0.01 12 17 -0.08 0.10 0.00 -0.04 0.28 0.07 0.00 -0.13 -0.02 13 17 0.06 -0.07 -0.05 0.08 0.02 0.05 -0.08 0.03 -0.01 14 17 -0.01 0.03 -0.06 -0.29 0.31 -0.09 0.03 -0.12 0.06 15 17 0.06 0.07 -0.05 0.08 -0.02 0.05 0.08 0.03 0.01 16 17 -0.08 -0.10 0.00 -0.04 -0.28 0.07 0.00 -0.13 0.02 17 17 -0.01 -0.03 -0.06 -0.28 -0.31 -0.09 -0.03 -0.12 -0.06 13 14 15 A A A Frequencies -- 99.0415 104.8247 121.4553 Red. masses -- 31.4098 30.4200 29.3506 Frc consts -- 0.1815 0.1969 0.2551 IR Inten -- 0.0059 0.0089 0.5494 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 0.21 2 6 -0.01 -0.01 0.03 0.07 -0.05 -0.01 0.00 0.02 0.04 3 6 0.01 -0.01 -0.02 -0.07 -0.05 0.01 0.00 -0.02 0.04 4 6 0.08 0.04 0.00 0.05 -0.01 0.00 0.00 0.02 0.25 5 6 -0.08 0.04 0.00 -0.05 -0.01 0.00 0.00 -0.02 0.25 6 8 0.25 0.11 0.01 0.15 -0.07 0.01 -0.01 0.05 0.25 7 8 0.02 0.00 -0.02 -0.21 -0.16 0.04 0.00 -0.04 -0.28 8 8 -0.02 0.00 0.02 0.21 -0.16 -0.04 0.00 0.04 -0.28 9 8 -0.25 0.11 -0.01 -0.15 -0.07 -0.01 -0.01 -0.05 0.25 10 15 -0.11 0.02 -0.18 0.17 -0.03 -0.12 0.00 0.01 -0.05 11 15 0.11 0.02 0.18 -0.17 -0.03 0.12 0.00 -0.01 -0.05 12 17 0.43 -0.14 0.02 -0.03 -0.18 0.00 -0.23 0.14 0.09 13 17 0.17 -0.07 0.24 -0.35 0.38 0.06 -0.01 -0.18 -0.25 14 17 -0.23 0.14 0.10 -0.15 -0.05 0.16 0.24 0.04 -0.18 15 17 -0.17 -0.07 -0.24 0.35 0.38 -0.06 -0.01 0.18 -0.25 16 17 -0.43 -0.14 -0.02 0.03 -0.18 0.00 -0.23 -0.14 0.09 17 17 0.23 0.14 -0.09 0.15 -0.05 -0.16 0.24 -0.04 -0.18 16 17 18 A A A Frequencies -- 139.1573 143.5490 165.4485 Red. masses -- 33.0941 34.7020 33.3623 Frc consts -- 0.3776 0.4213 0.5381 IR Inten -- 0.7371 1.3084 0.0004 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.29 0.00 0.26 0.00 0.00 0.00 0.01 0.00 2 6 0.10 0.20 0.01 0.17 0.09 0.00 0.00 0.01 0.04 3 6 -0.10 0.20 -0.01 0.17 -0.09 0.00 0.00 0.01 -0.04 4 6 0.00 0.10 0.00 0.10 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 0.10 0.00 0.10 0.00 -0.01 0.01 0.00 0.00 6 8 -0.01 -0.19 0.02 -0.15 0.00 -0.02 0.14 0.01 0.00 7 8 -0.27 0.05 -0.03 0.07 -0.18 0.01 -0.01 0.01 0.05 8 8 0.27 0.05 0.03 0.07 0.18 0.01 0.01 0.01 -0.05 9 8 0.01 -0.19 -0.02 -0.15 0.00 -0.02 -0.14 0.01 0.00 10 15 -0.08 0.08 0.01 0.10 -0.11 0.01 -0.02 0.00 -0.31 11 15 0.08 0.08 -0.01 0.10 0.11 0.01 0.02 0.00 0.31 12 17 0.01 -0.30 -0.17 -0.34 -0.13 0.02 0.00 -0.16 0.31 13 17 0.12 -0.08 -0.09 -0.05 0.32 -0.21 -0.17 -0.16 -0.28 14 17 0.22 -0.13 0.26 -0.12 0.03 0.19 0.20 0.29 -0.07 15 17 -0.12 -0.08 0.09 -0.05 -0.32 -0.21 0.17 -0.16 0.28 16 17 -0.01 -0.30 0.17 -0.34 0.13 0.02 0.00 -0.16 -0.31 17 17 -0.22 -0.13 -0.26 -0.12 -0.03 0.19 -0.20 0.29 0.07 19 20 21 A A A Frequencies -- 169.8680 175.7462 177.4611 Red. masses -- 30.9307 30.1998 32.8759 Frc consts -- 0.5259 0.5496 0.6100 IR Inten -- 0.0667 0.7033 0.0018 Atom AN X Y Z X Y Z X Y Z 1 42 0.22 0.00 -0.01 0.02 0.00 0.13 0.00 0.18 0.00 2 6 0.20 0.06 -0.01 0.02 0.00 0.11 0.03 0.18 0.01 3 6 0.20 -0.06 -0.01 0.02 0.00 0.11 -0.03 0.18 -0.01 4 6 0.11 0.00 -0.03 0.01 -0.02 0.19 0.00 0.09 0.00 5 6 0.11 0.00 -0.03 0.01 0.02 0.19 0.00 0.09 0.00 6 8 -0.14 -0.02 -0.04 -0.01 0.13 0.18 0.00 -0.11 0.01 7 8 -0.06 -0.29 0.01 0.01 -0.03 -0.17 -0.14 0.09 0.00 8 8 -0.06 0.29 0.01 0.01 0.03 -0.17 0.14 0.09 0.00 9 8 -0.14 0.02 -0.04 -0.01 -0.13 0.18 0.00 -0.11 -0.01 10 15 -0.11 0.23 0.02 0.00 0.01 -0.29 0.24 -0.17 -0.01 11 15 -0.11 -0.23 0.02 0.00 -0.01 -0.29 -0.24 -0.17 0.01 12 17 0.10 0.19 0.18 -0.05 0.17 -0.27 0.23 0.13 0.01 13 17 -0.23 0.06 0.13 0.16 0.13 0.20 -0.26 -0.19 0.22 14 17 -0.10 -0.06 -0.29 -0.14 -0.27 0.02 0.12 -0.13 -0.24 15 17 -0.23 -0.06 0.13 0.16 -0.13 0.20 0.26 -0.19 -0.22 16 17 0.10 -0.19 0.18 -0.05 -0.17 -0.27 -0.23 0.13 -0.01 17 17 -0.10 0.06 -0.29 -0.14 0.27 0.02 -0.12 -0.13 0.24 22 23 24 A A A Frequencies -- 234.9669 235.5270 378.0675 Red. masses -- 34.3046 34.1337 13.5568 Frc consts -- 1.1159 1.1156 1.1417 IR Inten -- 12.8093 28.8237 11.5316 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 -0.17 0.00 -0.01 0.00 0.00 -0.06 2 6 0.00 -0.11 0.00 -0.12 -0.02 -0.01 0.02 0.00 -0.31 3 6 0.00 -0.11 0.00 -0.12 0.02 -0.01 0.02 0.00 -0.31 4 6 0.00 -0.08 0.00 -0.09 0.00 0.00 -0.01 0.51 0.17 5 6 0.00 -0.08 0.00 -0.09 0.00 0.00 -0.01 -0.51 0.17 6 8 0.00 0.05 -0.01 0.05 0.00 0.01 -0.01 -0.20 0.22 7 8 0.09 -0.04 0.01 -0.02 0.12 0.00 -0.01 0.00 0.14 8 8 -0.09 -0.04 -0.01 -0.02 -0.12 0.00 -0.01 0.00 0.14 9 8 0.00 0.05 0.01 0.05 0.00 0.01 -0.01 0.20 0.22 10 15 0.24 0.22 -0.01 0.27 0.22 -0.01 -0.01 0.00 0.05 11 15 -0.24 0.22 0.01 0.27 -0.22 -0.01 -0.01 0.00 0.05 12 17 0.00 0.06 -0.34 -0.02 -0.07 0.33 -0.02 0.03 -0.05 13 17 -0.18 -0.22 0.10 0.24 0.21 -0.13 0.02 0.01 -0.01 14 17 0.16 0.24 0.23 -0.16 -0.18 -0.18 0.00 -0.03 -0.02 15 17 0.18 -0.22 -0.10 0.24 -0.21 -0.13 0.02 -0.01 -0.01 16 17 0.00 0.06 0.34 -0.02 0.07 0.33 -0.02 -0.03 -0.05 17 17 -0.16 0.24 -0.23 -0.16 0.18 -0.18 0.00 0.03 -0.02 25 26 27 A A A Frequencies -- 378.8741 396.0045 396.2846 Red. masses -- 13.9004 29.6308 22.0249 Frc consts -- 1.1756 2.7378 2.0379 IR Inten -- 0.0063 13.2484 8.8205 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.07 0.00 0.06 0.00 0.00 0.19 2 6 0.01 0.00 -0.28 0.17 -0.01 0.05 -0.03 0.02 0.11 3 6 -0.01 0.00 0.28 0.17 0.01 0.05 -0.03 -0.02 0.11 4 6 0.56 0.00 0.05 -0.03 0.11 -0.12 0.02 0.27 -0.35 5 6 -0.56 0.00 -0.05 -0.03 -0.11 -0.12 0.02 -0.27 -0.35 6 8 -0.23 0.00 0.02 0.02 -0.05 -0.11 0.01 -0.11 -0.34 7 8 0.01 -0.01 -0.13 0.03 -0.12 -0.01 0.01 0.01 -0.04 8 8 -0.01 -0.01 0.13 0.03 0.12 -0.01 0.01 -0.01 -0.04 9 8 0.23 0.00 -0.02 0.02 0.05 -0.11 0.01 0.11 -0.34 10 15 0.00 0.01 0.12 -0.11 0.49 0.07 -0.03 -0.13 0.26 11 15 0.00 0.01 -0.12 -0.11 -0.49 0.07 -0.03 0.13 0.26 12 17 0.03 -0.05 0.09 -0.06 0.10 -0.15 -0.03 0.05 -0.10 13 17 -0.04 -0.01 0.01 0.17 0.07 -0.06 0.06 0.01 -0.03 14 17 0.00 0.05 0.04 0.02 0.24 0.15 -0.01 -0.16 -0.12 15 17 0.04 -0.01 -0.01 0.17 -0.07 -0.06 0.06 -0.01 -0.03 16 17 -0.03 -0.05 -0.09 -0.06 -0.10 -0.15 -0.03 -0.05 -0.10 17 17 0.00 0.05 -0.04 0.02 -0.24 0.15 -0.01 0.16 -0.12 28 29 30 A A A Frequencies -- 404.9578 407.8516 410.3211 Red. masses -- 14.6528 22.3728 26.5548 Frc consts -- 1.4158 2.1927 2.6342 IR Inten -- 1.9047 273.8154 8.4078 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.03 0.00 -0.08 0.00 0.02 0.00 -0.09 0.00 2 6 -0.10 -0.07 0.04 -0.10 0.41 0.01 0.22 0.11 0.02 3 6 0.10 -0.07 -0.04 -0.10 -0.41 0.01 -0.22 0.11 -0.02 4 6 -0.10 0.05 0.45 -0.06 0.05 -0.04 0.00 -0.04 0.16 5 6 0.10 0.05 -0.45 -0.06 -0.05 -0.04 0.00 -0.04 -0.16 6 8 0.01 0.00 0.49 0.02 -0.02 -0.03 -0.01 0.02 0.17 7 8 0.07 -0.09 0.03 0.28 -0.10 0.01 -0.13 0.19 0.00 8 8 -0.07 -0.09 -0.03 0.28 0.10 0.01 0.13 0.19 0.00 9 8 -0.01 0.00 -0.49 0.02 0.02 -0.03 0.01 0.02 -0.17 10 15 -0.04 0.06 0.07 0.37 0.08 0.00 0.45 -0.13 -0.01 11 15 0.04 0.06 -0.07 0.37 -0.08 0.00 -0.45 -0.13 0.01 12 17 0.01 -0.02 0.03 -0.05 0.06 -0.10 0.04 -0.03 0.06 13 17 -0.04 -0.02 0.02 -0.23 -0.06 0.08 0.29 0.09 -0.10 14 17 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 0.06 0.03 15 17 0.04 -0.02 -0.02 -0.23 0.06 0.08 -0.29 0.09 0.10 16 17 -0.01 -0.02 -0.03 -0.05 -0.06 -0.10 -0.04 -0.03 -0.06 17 17 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.06 -0.03 31 32 33 A A A Frequencies -- 418.9472 424.7034 431.7561 Red. masses -- 25.7954 17.6595 25.1664 Frc consts -- 2.6675 1.8767 2.7641 IR Inten -- 1.6891 76.8628 241.2449 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.08 0.00 -0.04 0.00 -0.13 0.00 2 6 0.00 0.00 0.20 0.08 0.45 -0.01 0.26 0.14 0.04 3 6 0.00 0.00 -0.20 0.08 -0.45 -0.01 -0.26 0.14 -0.04 4 6 -0.27 0.01 -0.14 -0.09 -0.08 0.04 -0.02 -0.19 0.01 5 6 0.27 0.01 0.14 -0.09 0.08 0.04 0.02 -0.19 -0.01 6 8 0.10 -0.01 -0.13 0.03 0.03 0.05 0.01 0.07 -0.01 7 8 -0.01 0.01 0.09 0.35 -0.24 0.02 -0.18 0.24 0.00 8 8 0.01 0.01 -0.09 0.35 0.24 0.02 0.18 0.23 0.00 9 8 -0.10 -0.01 0.13 0.03 -0.03 0.05 -0.01 0.07 0.01 10 15 0.02 -0.05 0.48 -0.24 -0.08 0.02 -0.01 0.43 0.04 11 15 -0.02 -0.05 -0.48 -0.24 0.08 0.02 0.01 0.43 -0.04 12 17 0.07 -0.09 0.21 0.03 -0.03 0.06 0.04 -0.08 0.12 13 17 -0.07 -0.02 0.04 0.11 0.03 -0.04 -0.05 -0.04 0.02 14 17 0.01 0.15 0.12 0.01 -0.05 -0.03 -0.02 -0.20 -0.12 15 17 0.07 -0.02 -0.04 0.11 -0.03 -0.04 0.05 -0.04 -0.02 16 17 -0.07 -0.09 -0.21 0.03 0.03 0.06 -0.04 -0.08 -0.12 17 17 -0.01 0.15 -0.12 0.01 0.05 -0.03 0.02 -0.20 0.12 34 35 36 A A A Frequencies -- 436.8117 458.7786 465.4068 Red. masses -- 22.5471 19.9662 14.0114 Frc consts -- 2.5347 2.4760 1.7881 IR Inten -- 152.7218 45.9174 37.9774 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 -0.13 0.00 0.09 0.00 -0.09 0.00 -0.01 2 6 -0.04 -0.03 -0.08 -0.31 -0.20 -0.02 0.51 -0.26 0.02 3 6 -0.04 0.03 -0.08 0.31 -0.20 0.02 0.51 0.26 0.02 4 6 0.03 -0.42 0.20 0.00 0.15 -0.12 -0.28 -0.02 0.00 5 6 0.03 0.42 0.20 0.00 0.15 0.12 -0.28 0.02 0.00 6 8 -0.02 0.14 0.18 0.01 -0.06 -0.13 0.10 0.01 0.01 7 8 -0.03 0.05 0.01 0.25 -0.31 0.01 -0.05 -0.24 0.00 8 8 -0.03 -0.05 0.01 -0.25 -0.31 -0.01 -0.05 0.24 0.00 9 8 -0.02 -0.14 0.18 -0.01 -0.06 0.13 0.10 -0.01 0.01 10 15 0.04 0.04 0.39 0.24 0.22 0.00 0.09 -0.08 0.02 11 15 0.04 -0.04 0.39 -0.24 0.22 0.00 0.09 0.08 0.02 12 17 -0.06 0.09 -0.18 0.04 -0.06 0.09 -0.01 0.00 -0.01 13 17 0.04 0.02 -0.03 0.10 0.01 -0.03 -0.03 -0.02 0.01 14 17 -0.01 -0.08 -0.08 0.01 -0.10 -0.06 -0.01 -0.02 -0.01 15 17 0.04 -0.02 -0.03 -0.10 0.01 0.03 -0.03 0.02 0.01 16 17 -0.06 -0.09 -0.18 -0.04 -0.06 -0.09 -0.01 0.00 -0.01 17 17 -0.01 0.08 -0.08 -0.01 -0.10 0.06 -0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 514.1546 529.7968 563.7585 Red. masses -- 12.3710 12.3841 14.5705 Frc consts -- 1.9268 2.0480 2.7284 IR Inten -- 0.0187 0.2950 82.0293 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.16 2 6 -0.08 0.02 0.59 0.40 -0.35 0.07 -0.05 0.00 0.61 3 6 0.08 0.02 -0.59 -0.40 -0.35 -0.07 -0.05 0.00 0.61 4 6 0.32 -0.04 0.02 0.04 0.41 -0.02 -0.03 0.25 0.07 5 6 -0.32 -0.04 -0.02 -0.04 0.41 0.02 -0.03 -0.25 0.07 6 8 -0.09 0.01 -0.01 -0.01 -0.13 0.01 0.00 -0.06 0.09 7 8 -0.02 -0.01 0.19 0.11 0.11 0.02 0.01 0.00 -0.18 8 8 0.02 -0.01 -0.19 -0.11 0.11 -0.02 0.01 0.00 -0.18 9 8 0.09 0.01 0.01 0.01 -0.13 -0.01 0.00 0.06 0.09 10 15 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.05 11 15 0.00 0.00 0.02 0.02 0.01 0.01 0.00 0.00 0.05 12 17 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.01 0.00 0.00 -0.01 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 0.00 15 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 16 17 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 580.0717 597.6272 1945.3055 Red. masses -- 14.4266 14.5883 13.3562 Frc consts -- 2.8601 3.0698 29.7789 IR Inten -- 92.7525 105.3217 763.0702 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 0.17 -0.06 0.04 0.27 -0.33 0.01 0.37 0.43 0.03 3 6 0.17 0.06 0.04 -0.27 -0.33 -0.01 0.37 -0.43 0.03 4 6 0.64 0.02 0.03 -0.01 -0.51 0.02 0.00 0.00 -0.08 5 6 0.64 -0.02 0.03 0.01 -0.51 -0.02 0.00 0.00 -0.08 6 8 -0.19 0.00 -0.01 0.00 0.15 -0.01 0.00 0.00 0.06 7 8 0.01 -0.09 -0.01 0.14 0.02 0.01 -0.27 0.31 -0.02 8 8 0.01 0.09 -0.01 -0.14 0.02 -0.01 -0.27 -0.31 -0.02 9 8 -0.19 0.00 -0.01 0.00 0.15 0.01 0.00 0.00 0.06 10 15 0.03 -0.04 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 11 15 0.03 0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 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 43 44 45 A A A Frequencies -- 1948.6461 1958.3507 2023.2982 Red. masses -- 13.4083 13.3437 13.2994 Frc consts -- 29.9978 30.1515 32.0775 IR Inten -- 1498.2101 632.5255 598.0102 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 0.06 0.06 0.00 0.31 0.36 0.02 0.22 0.25 0.01 3 6 0.06 -0.06 0.00 -0.31 0.36 -0.02 -0.22 0.25 -0.01 4 6 -0.03 0.03 0.56 0.02 -0.02 -0.32 -0.02 0.02 0.48 5 6 -0.03 -0.03 0.56 -0.02 -0.02 0.32 0.02 0.02 -0.48 6 8 0.02 -0.02 -0.41 -0.01 0.01 0.23 0.02 -0.02 -0.33 7 8 -0.04 0.05 0.00 0.22 -0.25 0.01 0.15 -0.17 0.01 8 8 -0.04 -0.05 0.00 -0.22 -0.25 -0.02 -0.15 -0.17 -0.01 9 8 0.02 0.02 -0.41 0.01 0.01 -0.23 -0.02 -0.02 0.33 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 -- 7791.72372******************** X 1.00000 0.00000 -0.00022 Y 0.00000 1.00000 0.00000 Z 0.00022 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) 0.01112 0.00839 0.00718 Rotational constants (GHZ): 0.23162 0.17485 0.14958 Zero-point vibrational energy 111302.0 (Joules/Mol) 26.60182 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.47 25.36 60.51 63.94 80.90 (Kelvin) 95.92 112.71 116.36 124.05 133.29 140.48 140.92 142.50 150.82 174.75 200.22 206.53 238.04 244.40 252.86 255.33 338.06 338.87 543.95 545.11 569.76 570.16 582.64 586.81 590.36 602.77 611.05 621.20 628.47 660.08 669.62 739.75 762.26 811.12 834.59 859.85 2798.86 2803.66 2817.63 2911.07 Zero-point correction= 0.042393 (Hartree/Particle) Thermal correction to Energy= 0.066585 Thermal correction to Enthalpy= 0.067529 Thermal correction to Gibbs Free Energy= -0.017467 Sum of electronic and zero-point Energies= -623.534679 Sum of electronic and thermal Energies= -623.510487 Sum of electronic and thermal Enthalpies= -623.509543 Sum of electronic and thermal Free Energies= -623.594539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.643 178.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.227 Vibrational 40.005 68.681 99.259 Vibration 1 0.593 1.987 7.867 Vibration 2 0.593 1.986 6.885 Vibration 3 0.595 1.980 5.160 Vibration 4 0.595 1.980 5.051 Vibration 5 0.596 1.975 4.585 Vibration 6 0.598 1.970 4.249 Vibration 7 0.600 1.964 3.932 Vibration 8 0.600 1.962 3.870 Vibration 9 0.601 1.959 3.744 Vibration 10 0.602 1.954 3.603 Vibration 11 0.603 1.951 3.501 Vibration 12 0.603 1.951 3.495 Vibration 13 0.604 1.950 3.473 Vibration 14 0.605 1.945 3.363 Vibration 15 0.609 1.931 3.077 Vibration 16 0.615 1.914 2.815 Vibration 17 0.616 1.910 2.756 Vibration 18 0.624 1.885 2.487 Vibration 19 0.625 1.880 2.437 Vibration 20 0.628 1.872 2.373 Vibration 21 0.628 1.870 2.355 Vibration 22 0.655 1.787 1.841 Vibration 23 0.655 1.786 1.836 Vibration 24 0.748 1.517 1.047 Vibration 25 0.749 1.515 1.044 Vibration 26 0.763 1.479 0.977 Vibration 27 0.763 1.478 0.976 Vibration 28 0.770 1.459 0.945 Vibration 29 0.772 1.453 0.934 Vibration 30 0.774 1.448 0.925 Vibration 31 0.782 1.429 0.896 Vibration 32 0.787 1.417 0.876 Vibration 33 0.793 1.401 0.853 Vibration 34 0.797 1.390 0.837 Vibration 35 0.817 1.341 0.770 Vibration 36 0.823 1.327 0.751 Vibration 37 0.869 1.219 0.624 Vibration 38 0.885 1.184 0.588 Vibration 39 0.920 1.110 0.516 Vibration 40 0.937 1.074 0.485 Vibration 41 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.108204D+09 8.034243 18.499529 Total V=0 0.341580D+28 27.533492 63.398209 Vib (Bot) 0.233550D-07 -7.631620 -17.572453 Vib (Bot) 1 0.192723D+02 1.284934 2.958670 Vib (Bot) 2 0.117511D+02 1.070080 2.463950 Vib (Bot) 3 0.491913D+01 0.691888 1.593132 Vib (Bot) 4 0.465427D+01 0.667851 1.537785 Vib (Bot) 5 0.367426D+01 0.565170 1.301353 Vib (Bot) 6 0.309493D+01 0.490651 1.129765 Vib (Bot) 7 0.262959D+01 0.419888 0.966828 Vib (Bot) 8 0.254619D+01 0.405890 0.934596 Vib (Bot) 9 0.238617D+01 0.377702 0.869690 Vib (Bot) 10 0.221826D+01 0.346012 0.796722 Vib (Bot) 11 0.210280D+01 0.322799 0.743272 Vib (Bot) 12 0.209623D+01 0.321439 0.740140 Vib (Bot) 13 0.207252D+01 0.316499 0.728765 Vib (Bot) 14 0.195595D+01 0.291358 0.670876 Vib (Bot) 15 0.168200D+01 0.225827 0.519986 Vib (Bot) 16 0.146152D+01 0.164806 0.379480 Vib (Bot) 17 0.141512D+01 0.150793 0.347213 Vib (Bot) 18 0.121985D+01 0.086305 0.198724 Vib (Bot) 19 0.118642D+01 0.074238 0.170940 Vib (Bot) 20 0.114450D+01 0.058617 0.134972 Vib (Bot) 21 0.113279D+01 0.054148 0.124681 Vib (Bot) 22 0.836401D+00 -0.077585 -0.178647 Vib (Bot) 23 0.834203D+00 -0.078728 -0.181279 Vib (Bot) 24 0.478881D+00 -0.319772 -0.736302 Vib (Bot) 25 0.477593D+00 -0.320942 -0.738995 Vib (Bot) 26 0.451399D+00 -0.345439 -0.795404 Vib (Bot) 27 0.450988D+00 -0.345835 -0.796314 Vib (Bot) 28 0.438533D+00 -0.357998 -0.824321 Vib (Bot) 29 0.434487D+00 -0.362023 -0.833590 Vib (Bot) 30 0.431076D+00 -0.365446 -0.841470 Vib (Bot) 31 0.419458D+00 -0.377312 -0.868793 Vib (Bot) 32 0.411949D+00 -0.385156 -0.886855 Vib (Bot) 33 0.403005D+00 -0.394690 -0.908807 Vib (Bot) 34 0.396759D+00 -0.401473 -0.924426 Vib (Bot) 35 0.371115D+00 -0.430491 -0.991242 Vib (Bot) 36 0.363822D+00 -0.439111 -1.011090 Vib (Bot) 37 0.315620D+00 -0.500836 -1.153218 Vib (Bot) 38 0.301926D+00 -0.520100 -1.197575 Vib (Bot) 39 0.274680D+00 -0.561173 -1.292149 Vib (Bot) 40 0.262676D+00 -0.580579 -1.336832 Vib (Bot) 41 0.250464D+00 -0.601255 -1.384440 Vib (V=0) 0.737275D+12 11.867629 27.326227 Vib (V=0) 1 0.197788D+02 1.296200 2.984611 Vib (V=0) 2 0.122618D+02 1.088553 2.506486 Vib (V=0) 3 0.544448D+01 0.735956 1.694602 Vib (V=0) 4 0.518105D+01 0.714418 1.645007 Vib (V=0) 5 0.420813D+01 0.624089 1.437018 Vib (V=0) 6 0.363506D+01 0.560511 1.290625 Vib (V=0) 7 0.317670D+01 0.501977 1.155844 Vib (V=0) 8 0.309481D+01 0.490635 1.129728 Vib (V=0) 9 0.293799D+01 0.468051 1.077727 Vib (V=0) 10 0.277391D+01 0.443092 1.020258 Vib (V=0) 11 0.266143D+01 0.425115 0.978864 Vib (V=0) 12 0.265503D+01 0.424070 0.976458 Vib (V=0) 13 0.263198D+01 0.420283 0.967737 Vib (V=0) 14 0.251885D+01 0.401202 0.923801 Vib (V=0) 15 0.225475D+01 0.353098 0.813038 Vib (V=0) 16 0.204469D+01 0.310627 0.715244 Vib (V=0) 17 0.200085D+01 0.301215 0.693574 Vib (V=0) 18 0.181834D+01 0.259675 0.597924 Vib (V=0) 19 0.178747D+01 0.252240 0.580804 Vib (V=0) 20 0.174896D+01 0.242779 0.559019 Vib (V=0) 21 0.173823D+01 0.240106 0.552865 Vib (V=0) 22 0.147446D+01 0.168632 0.388290 Vib (V=0) 23 0.147257D+01 0.168076 0.387010 Vib (V=0) 24 0.119233D+01 0.076398 0.175913 Vib (V=0) 25 0.119144D+01 0.076074 0.175166 Vib (V=0) 26 0.117362D+01 0.069527 0.160091 Vib (V=0) 27 0.117334D+01 0.069425 0.159857 Vib (V=0) 28 0.116506D+01 0.066350 0.152777 Vib (V=0) 29 0.116240D+01 0.065357 0.150490 Vib (V=0) 30 0.116017D+01 0.064522 0.148568 Vib (V=0) 31 0.115264D+01 0.061695 0.142059 Vib (V=0) 32 0.114784D+01 0.059883 0.137886 Vib (V=0) 33 0.114219D+01 0.057740 0.132951 Vib (V=0) 34 0.113829D+01 0.056254 0.129530 Vib (V=0) 35 0.112268D+01 0.050255 0.115716 Vib (V=0) 36 0.111836D+01 0.048581 0.111862 Vib (V=0) 37 0.109128D+01 0.037937 0.087354 Vib (V=0) 38 0.108409D+01 0.035065 0.080739 Vib (V=0) 39 0.107048D+01 0.029579 0.068108 Vib (V=0) 40 0.106480D+01 0.027268 0.062787 Vib (V=0) 41 0.105922D+01 0.024988 0.057537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844937 Rotational 0.111511D+08 7.047316 16.227045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000002674 0.000001811 0.000000298 2 6 -0.000000917 -0.000003905 0.000000104 3 6 0.000000517 0.000002271 -0.000000001 4 6 0.000000943 0.000002239 0.000002539 5 6 -0.000000122 -0.000002364 0.000003870 6 8 -0.000001966 -0.000001519 -0.000001054 7 8 -0.000001026 -0.000000685 -0.000000566 8 8 0.000000299 0.000001148 -0.000000755 9 8 0.000000042 0.000001487 -0.000003847 10 15 -0.000000261 0.000001219 -0.000000160 11 15 -0.000001288 -0.000001036 0.000000468 12 17 -0.000001183 -0.000000484 0.000000310 13 17 0.000000881 -0.000000670 -0.000000217 14 17 0.000000786 -0.000000122 -0.000000350 15 17 0.000000236 0.000000836 0.000000202 16 17 0.000000519 -0.000000276 -0.000000920 17 17 -0.000000135 0.000000050 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001424 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo 2 C 1 -0.000001( 1) 3 C 1 -0.000001( 2) 2 0.000003( 17) 4 C 1 0.000001( 3) 2 -0.000004( 18) 3 -0.000008( 32) 0 5 C 1 0.000001( 4) 2 0.000008( 19) 3 0.000000( 33) 0 6 O 4 -0.000002( 5) 1 0.000004( 20) 2 0.000000( 34) 0 7 O 3 -0.000001( 6) 1 0.000001( 21) 2 0.000000( 35) 0 8 O 2 -0.000001( 7) 1 -0.000001( 22) 3 0.000026( 36) 0 9 O 5 -0.000002( 8) 1 0.000006( 23) 2 0.000000( 37) 0 10 P 1 0.000001( 9) 2 -0.000009( 24) 8 -0.000005( 38) 0 11 P 1 0.000001( 10) 2 -0.000002( 25) 8 -0.000021( 39) 0 12 Cl 11 0.000000( 11) 1 0.000005( 26) 2 -0.000001( 40) 0 13 Cl 11 0.000000( 12) 1 -0.000003( 27) 2 -0.000003( 41) 0 14 Cl 11 0.000000( 13) 1 -0.000004( 28) 2 0.000000( 42) 0 15 Cl 10 0.000000( 14) 1 -0.000002( 29) 2 -0.000003( 43) 0 16 Cl 10 0.000001( 15) 1 0.000003( 30) 2 -0.000002( 44) 0 17 Cl 10 0.000000( 16) 1 -0.000001( 31) 2 0.000000( 45) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000026159 RMS 0.000005845 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. Eigenvalues --- 0.00005 0.00011 0.00011 0.00013 0.00016 Eigenvalues --- 0.00257 0.01665 0.05246 0.05943 0.06140 Eigenvalues --- 0.06803 0.07157 0.07647 0.08049 0.08330 Eigenvalues --- 0.08432 0.09524 0.09749 0.10182 0.10374 Eigenvalues --- 0.10700 0.11045 0.11641 0.12050 0.13002 Eigenvalues --- 0.14567 0.16549 0.16986 0.18798 0.24106 Eigenvalues --- 0.30319 0.30588 0.32814 0.33126 0.34051 Eigenvalues --- 0.40789 0.43400 0.44619 0.49847 0.53274 Eigenvalues --- 0.63528 0.98822 0.99474 1.00637 1.03033 Angle between quadratic step and forces= 85.65 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.80154 0.00000 0.00000 0.00000 0.00000 3.80153 B2 3.80154 0.00000 0.00000 0.00000 0.00000 3.80153 B3 3.88857 0.00000 0.00000 0.00001 0.00001 3.88857 B4 3.88857 0.00000 0.00000 0.00001 0.00001 3.88857 B5 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 B6 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 B7 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 B8 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 B9 4.74701 0.00000 0.00000 -0.00001 -0.00001 4.74701 B10 4.74701 0.00000 0.00000 0.00000 0.00000 4.74701 B11 4.22580 0.00000 0.00000 0.00001 0.00001 4.22581 B12 4.23278 0.00000 0.00000 0.00000 0.00000 4.23277 B13 4.23261 0.00000 0.00000 0.00000 0.00000 4.23261 B14 4.23277 0.00000 0.00000 0.00000 0.00000 4.23277 B15 4.22579 0.00000 0.00000 0.00001 0.00001 4.22581 B16 4.23261 0.00000 0.00000 0.00000 0.00000 4.23261 A1 1.51955 0.00000 0.00000 0.00001 0.00001 1.51957 A2 1.55441 0.00000 0.00000 -0.00014 -0.00014 1.55427 A3 1.56629 0.00001 0.00000 0.00019 0.00019 1.56648 A4 3.10536 0.00000 0.00000 0.00008 0.00008 3.10544 A5 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 A6 3.10380 0.00000 0.00000 -0.00002 -0.00002 3.10378 A7 3.10535 0.00001 0.00000 0.00009 0.00009 3.10544 A8 3.07330 -0.00001 0.00000 -0.00015 -0.00015 3.07315 A9 1.56051 0.00000 0.00000 -0.00001 -0.00001 1.56050 A10 2.10080 0.00001 0.00000 0.00015 0.00015 2.10096 A11 2.02463 0.00000 0.00000 -0.00010 -0.00010 2.02453 A12 2.06270 0.00000 0.00000 -0.00008 -0.00008 2.06262 A13 2.02464 0.00000 0.00000 -0.00011 -0.00011 2.02452 A14 2.10085 0.00000 0.00000 0.00011 0.00011 2.10096 A15 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06262 D1 -1.56711 -0.00001 0.00000 -0.00021 -0.00021 -1.56732 D2 1.55462 0.00000 0.00000 -0.00015 -0.00015 1.55447 D3 0.72102 0.00000 0.00000 -0.00183 -0.00183 0.71919 D4 0.19672 0.00000 0.00000 0.00337 0.00337 0.20009 D5 0.19675 0.00003 0.00000 0.00334 0.00334 0.20009 D6 -0.79764 0.00000 0.00000 -0.00279 -0.00279 -0.80043 D7 -0.25342 -0.00001 0.00000 -0.00044 -0.00044 -0.25386 D8 -2.97450 -0.00002 0.00000 0.00301 0.00301 -2.97150 D9 1.66726 0.00000 0.00000 -0.00056 -0.00056 1.66670 D10 -0.42240 0.00000 0.00000 -0.00062 -0.00062 -0.42301 D11 -2.46721 0.00000 0.00000 -0.00046 -0.00046 -2.46766 D12 0.02735 0.00000 0.00000 0.00297 0.00297 0.03032 D13 2.11706 0.00000 0.00000 0.00297 0.00297 2.12003 D14 -2.01743 0.00000 0.00000 0.00309 0.00309 -2.01433 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003369 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-1.256431D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|1||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Cis o ptimisation||0,1|Mo|C,1,B1|C,1,B2,2,A1|C,1,B3,2,A2,3,D1,0|C,1,B4,2,A3, 3,D2,0|O,4,B5,1,A4,2,D3,0|O,3,B6,1,A5,2,D4,0|O,2,B7,1,A6,3,D5,0|O,5,B8 ,1,A7,2,D6,0|P,1,B9,2,A8,8,D7,0|P,1,B10,2,A9,8,D8,0|Cl,11,B11,1,A10,2, D9,0|Cl,11,B12,1,A11,2,D10,0|Cl,11,B13,1,A12,2,D11,0|Cl,10,B14,1,A13,2 ,D12,0|Cl,10,B15,1,A14,2,D13,0|Cl,10,B16,1,A15,2,D14,0||B1=2.01168568| B2=2.01168575|B3=2.05774107|B4=2.05774029|B5=1.17311389|B6=1.17567282| B7=1.1756728|B8=1.17311429|B9=2.51201122|B10=2.51201016|B11=2.23619712 |B12=2.23988891|B13=2.23980179|B14=2.2398841|B15=2.23619422|B16=2.2398 0221|A1=87.06405281|A2=89.06094358|A3=89.74153895|A4=177.92405151|A5=1 77.8336668|A6=177.83488577|A7=177.92332626|A8=176.08738197|A9=89.41088 944|A10=120.36710461|A11=116.00263066|A12=118.18405113|A13=116.0032002 4|A14=120.36969842|A15=118.18029039|D1=-89.78882891|D2=89.07330501|D3= 41.31144013|D4=11.27149703|D5=11.27288017|D6=-45.701337|D7=-14.5198337 |D8=-170.42654827|D9=95.52669307|D10=-24.20167327|D11=-141.36053702|D1 2=1.56690891|D13=121.29833896|D14=-115.58997291||Version=IA32W-G03RevE .01|State=1-A|HF=-623.577072|RMSD=9.377e-010|RMSF=1.424e-006|ZeroPoint =0.0423927|Thermal=0.0665851|Dipole=0.355139,-0.0000445,0.3737108|Dipo leDeriv=-2.5649173,-0.0160219,-0.0104669,0.0311155,-2.295182,-0.029593 3,-0.0104895,0.015217,-2.5659844,0.3947566,-0.0002734,0.1572559,-0.000 2003,0.3659051,0.0411252,0.2615623,0.0302214,2.9619745,2.9338195,-0.03 02245,0.391767,-0.0410429,0.3659111,-0.0019034,0.2875246,-0.0012787,0. 4229297,0.4117535,0.0691834,0.0024314,0.2802424,2.6274256,0.2900065,0. 0089837,0.1126672,0.384304,0.3837891,-0.1089435,0.007543,-0.2752942,2. 6275056,-0.2946949,0.0010063,-0.0748833,0.4122638,-0.1862914,-0.063649 4,-0.0058464,-0.1878324,-1.8371329,-0.2013699,-0.00811,-0.0882881,-0.1 842563,-2.0986913,0.019999,-0.2769341,0.0285097,-0.188295,0.0031882,-0 .210504,-0.0004025,-0.2159517,-0.195951,0.0014283,-0.1128731,-0.001724 1,-0.1882931,-0.0286451,-0.1793548,-0.0199316,-2.1186813,-0.1835453,0. 0848845,-0.007965,0.1914999,-1.8371923,0.1978689,-0.0057098,0.0681184, -0.1870004,1.304533,-0.0061668,-0.1286854,-0.0048004,1.3092833,-0.0333 785,-0.3517873,-0.0575188,2.6710348,2.6920232,0.0571269,-0.2806304,0.0 330752,1.3092721,0.0065255,-0.0575494,0.0091178,1.2835418,-0.640426,0. 2238288,0.0398073,0.4165639,-0.5302882,-0.0130224,-0.0078094,0.024922, -0.1761703,-0.5525937,-0.0906715,0.2363651,-0.1736464,-0.2585716,0.178 6765,0.3535797,0.1616874,-0.5440035,-0.5949935,-0.1512207,-0.0973943,- 0.2888395,-0.3407402,-0.1603869,-0.295246,-0.1982762,-0.3695361,-0.574 2512,-0.1660703,0.352495,-0.1872857,-0.2585174,0.164232,0.235275,0.082 2506,-0.5224081,-0.179016,-0.0135167,0.0157349,0.0342528,-0.5302406,-0 .4153654,0.0634176,-0.2248227,-0.6376521,-0.349998,0.1903079,-0.282604 2,0.1454065,-0.3408496,0.296737,-0.084789,0.1612001,-0.6144043|Polar=2 41.355368,2.1398603,212.8507496,-9.1488097,-2.0331724,240.4167479|PG=C 01 [X(C4Cl6Mo1O4P2)]|NImag=0||0.36537008,-0.00125270,0.38697662,0.0139 6473,0.00118950,0.36680342,-0.07051163,0.00010404,-0.01248349,0.099903 81,0.00053270,-0.07231581,-0.00080021,0.00038120,0.09821570,-0.0028197 5,-0.00110610,-0.09361730,0.03627871,0.00702822,1.07185878,-0.09277365 ,0.00110968,-0.00396221,-0.00149722,-0.00002275,0.02441430,1.06559340, 0.00082595,-0.07231513,-0.00049129,0.00000812,0.00420897,0.00002288,-0 .00700304,0.09821569,-0.01362609,-0.00004742,-0.07135517,0.02174295,-0 .00000930,0.00087048,0.08582525,-0.00074107,0.10616781,-0.07410249,-0. 00947130,-0.00043093,0.00443345,0.00009190,-0.00026638,-0.00196099,0.0 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Job cpu time: 0 days 0 hours 55 minutes 0.0 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 14:14:14 2011.