Entering Link 1 = C:\G03W\l1.exe PID= 1496. 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=OmofolarinDuduyemiMOtrans.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; --------------------------------- Trans Optmisation new geometry IR --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 4 A3 2 D2 0 O 5 B5 1 A4 4 D3 0 O 4 B6 1 A5 2 D4 0 C 1 B7 4 A6 7 D5 0 O 8 B8 1 A7 4 D6 0 P 1 B9 4 A8 7 D7 0 Cl 10 B10 1 A9 4 D8 0 Cl 10 B11 1 A10 4 D9 0 Cl 10 B12 1 A11 4 D10 0 P 1 B13 4 A12 7 D11 0 Cl 14 B14 1 A13 4 D12 0 Cl 14 B15 1 A14 4 D13 0 Cl 14 B16 1 A15 4 D14 0 Variables: B1 2.0604 B2 1.17264 B3 2.05991 B4 2.06042 B5 1.1727 B6 1.17333 B7 2.05994 B8 1.17222 B9 2.44496 B10 2.24038 B11 2.24138 B12 2.24138 B13 2.44495 B14 2.24038 B15 2.24124 B16 2.24152 A1 179.14421 A2 90.48948 A3 90.52918 A4 179.15077 A5 179.96385 A6 179.95272 A7 179.96147 A8 88.68677 A9 120.33627 A10 117.26076 A11 117.33823 A12 88.69429 A13 120.32343 A14 117.51723 A15 117.09533 D1 -179.64792 D2 180. D3 -179.55961 D4 2.06407 D5 0.25023 D6 1.71298 D7 -87.95822 D8 -179.71695 D9 -58.66997 D10 59.13782 D11 92.18166 D12 178.04738 D13 -60.62038 D14 57.20099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0604 calculate D2E/DX2 analytically ! ! B2 1.1726 calculate D2E/DX2 analytically ! ! B3 2.0599 calculate D2E/DX2 analytically ! ! B4 2.0604 calculate D2E/DX2 analytically ! ! B5 1.1727 calculate D2E/DX2 analytically ! ! B6 1.1733 calculate D2E/DX2 analytically ! ! B7 2.0599 calculate D2E/DX2 analytically ! ! B8 1.1722 calculate D2E/DX2 analytically ! ! B9 2.445 calculate D2E/DX2 analytically ! ! B10 2.2404 calculate D2E/DX2 analytically ! ! B11 2.2414 calculate D2E/DX2 analytically ! ! B12 2.2414 calculate D2E/DX2 analytically ! ! B13 2.4449 calculate D2E/DX2 analytically ! ! B14 2.2404 calculate D2E/DX2 analytically ! ! B15 2.2412 calculate D2E/DX2 analytically ! ! B16 2.2415 calculate D2E/DX2 analytically ! ! A1 179.1442 calculate D2E/DX2 analytically ! ! A2 90.4895 calculate D2E/DX2 analytically ! ! A3 90.5292 calculate D2E/DX2 analytically ! ! A4 179.1508 calculate D2E/DX2 analytically ! ! A5 179.9638 calculate D2E/DX2 analytically ! ! A6 179.9527 calculate D2E/DX2 analytically ! ! A7 179.9615 calculate D2E/DX2 analytically ! ! A8 88.6868 calculate D2E/DX2 analytically ! ! A9 120.3363 calculate D2E/DX2 analytically ! ! A10 117.2608 calculate D2E/DX2 analytically ! ! A11 117.3382 calculate D2E/DX2 analytically ! ! A12 88.6943 calculate D2E/DX2 analytically ! ! A13 120.3234 calculate D2E/DX2 analytically ! ! A14 117.5172 calculate D2E/DX2 analytically ! ! A15 117.0953 calculate D2E/DX2 analytically ! ! D1 -179.6479 calculate D2E/DX2 analytically ! ! D2 180.0 calculate D2E/DX2 analytically ! ! D3 -179.5596 calculate D2E/DX2 analytically ! ! D4 2.0641 calculate D2E/DX2 analytically ! ! D5 0.2502 calculate D2E/DX2 analytically ! ! D6 1.713 calculate D2E/DX2 analytically ! ! D7 -87.9582 calculate D2E/DX2 analytically ! ! D8 -179.717 calculate D2E/DX2 analytically ! ! D9 -58.67 calculate D2E/DX2 analytically ! ! D10 59.1378 calculate D2E/DX2 analytically ! ! D11 92.1817 calculate D2E/DX2 analytically ! ! D12 178.0474 calculate D2E/DX2 analytically ! ! D13 -60.6204 calculate D2E/DX2 analytically ! ! D14 57.201 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 2.060398 3 8 0 0.017514 0.000000 3.232910 4 6 0 -2.059796 0.012658 -0.017598 5 6 0 0.036630 -0.000225 -2.060096 6 8 0 0.074852 -0.000594 -3.232176 7 8 0 -3.233067 0.019894 -0.026882 8 6 0 2.059807 -0.012604 0.019297 9 8 0 3.231943 -0.019775 0.031066 10 15 0 -0.041003 2.444620 -0.001430 11 17 0 1.873351 3.608448 0.004854 12 17 0 -1.079499 3.452989 -1.712714 13 17 0 -1.094035 3.457434 1.698310 14 15 0 -0.070687 -2.443920 -0.005493 15 17 0 1.829042 -3.630350 -0.057507 16 17 0 -1.090152 -3.454227 1.715887 17 17 0 -1.166321 -3.429816 -1.694285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060398 0.000000 3 O 3.232957 1.172643 0.000000 4 C 2.059910 2.925917 3.857613 0.000000 5 C 2.060422 4.120657 5.293041 2.926938 0.000000 6 O 3.233042 5.293103 6.465340 3.858809 1.172702 7 O 3.233240 3.848357 4.603576 1.173329 3.850361 8 C 2.059936 2.899838 3.807680 4.119846 2.901255 9 O 3.232153 3.816286 4.537042 5.292063 3.818818 10 P 2.444965 3.198278 4.054694 3.160733 3.197093 11 Cl 4.065755 4.555832 5.185111 5.329152 4.545337 12 Cl 4.002729 5.227315 6.130723 3.958570 3.645697 13 Cl 4.004375 3.644430 3.942637 3.967810 5.230624 14 P 2.444949 3.200882 4.058051 3.160930 3.194458 15 Cl 4.065482 4.583706 5.223784 5.328805 4.516737 16 Cl 4.008040 3.638517 3.931917 3.995556 5.240021 17 Cl 3.999318 5.217431 6.119016 3.931947 3.652807 6 7 8 9 10 6 O 0.000000 7 O 4.606154 0.000000 8 C 3.809497 5.293175 0.000000 9 O 4.540522 6.465391 1.172217 0.000000 10 P 4.053420 4.008643 3.232922 4.097130 0.000000 11 Cl 5.170894 6.241332 3.625878 3.874333 2.240376 12 Cl 3.945697 4.389308 4.986526 5.804256 2.241378 13 Cl 6.134651 4.400957 4.980660 5.795237 2.241380 14 P 4.050001 4.008925 3.232789 4.096973 4.888633 15 Cl 5.131358 6.241007 3.625912 3.874562 6.356530 16 Cl 6.145579 4.438338 4.964417 5.771879 6.232679 17 Cl 3.957926 4.353409 5.002160 5.826658 6.216197 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419581 0.000000 13 Cl 3.419939 3.411058 0.000000 14 P 6.356930 6.221402 6.227051 0.000000 15 Cl 7.239202 7.834093 7.865364 2.240378 0.000000 16 Cl 7.848017 7.711358 6.911685 2.241244 3.420181 17 Cl 7.852632 6.883377 7.677834 2.241522 3.419277 16 17 16 Cl 0.000000 17 Cl 3.411110 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 -0.000007 0.056872 -0.004485 2 6 0 0.002653 0.024393 -2.064626 3 8 0 0.004272 0.023422 -3.237267 4 6 0 0.000178 -2.002430 0.045581 5 6 0 -0.002670 0.125972 2.054776 6 8 0 -0.004320 0.182668 3.226106 7 8 0 0.000311 -3.175430 0.073359 8 6 0 -0.000136 2.116158 -0.056250 9 8 0 -0.000207 3.287985 -0.086495 10 15 0 2.444317 0.001174 0.000978 11 17 0 3.619701 1.908146 -0.033853 12 17 0 3.444180 -1.016273 1.729808 13 17 0 3.452941 -1.084603 -1.680554 14 15 0 -2.444315 0.001002 -0.001266 15 17 0 -3.619306 1.908426 0.019167 16 17 0 -3.458542 -1.039367 -1.707769 17 17 0 -3.438994 -1.061916 1.703211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991618 0.1332397 0.1331276 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 996.0034339777 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= 3138 LenP2D= 12112. 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) = -623.576030254 A.U. after 17 cycles Convg = 0.3740D-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= 3138 LenP2D= 12112. 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. 32 vectors were produced by pass 6. 8 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 348 with in-core refinement. Isotropic polarizability for W= 0.000000 240.73 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 -- -19.28397 -19.28308 -19.28302 -19.28277 -10.37112 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53007 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20137 -1.20050 -1.19990 Alpha occ. eigenvalues -- -1.19973 -0.90488 -0.90414 -0.85128 -0.85126 Alpha occ. eigenvalues -- -0.85064 -0.85062 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59711 -0.59682 -0.52215 -0.51370 Alpha occ. eigenvalues -- -0.50927 -0.50727 -0.50695 -0.50440 -0.50126 Alpha occ. eigenvalues -- -0.50111 -0.49714 -0.49043 -0.47153 -0.47105 Alpha occ. eigenvalues -- -0.46717 -0.46513 -0.46469 -0.44294 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37768 -0.37754 -0.37750 -0.37742 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35848 -0.35843 -0.35795 Alpha occ. eigenvalues -- -0.35265 -0.35260 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29418 Alpha virt. eigenvalues -- -0.18306 -0.16607 -0.14271 -0.14196 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10065 -0.10029 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00915 0.01919 0.01938 0.02444 0.04424 Alpha virt. eigenvalues -- 0.19279 0.21688 0.21825 0.22078 0.22380 Alpha virt. eigenvalues -- 0.26684 0.27158 0.29708 0.29758 0.30810 Alpha virt. eigenvalues -- 0.31685 0.32351 0.34950 0.34996 0.37038 Alpha virt. eigenvalues -- 0.42287 0.43770 0.43850 0.45965 0.46558 Alpha virt. eigenvalues -- 0.49122 0.50135 0.52819 0.53590 0.54355 Alpha virt. eigenvalues -- 0.56081 0.56101 0.56865 0.62378 0.62955 Alpha virt. eigenvalues -- 0.64068 0.64106 0.65721 0.66251 0.66302 Alpha virt. eigenvalues -- 0.66338 0.66764 0.67500 0.68162 0.68891 Alpha virt. eigenvalues -- 0.71653 0.72018 0.72231 0.72359 0.72464 Alpha virt. eigenvalues -- 0.73573 0.76093 0.76403 0.77711 0.78456 Alpha virt. eigenvalues -- 0.78785 0.79073 0.79697 0.80233 0.82244 Alpha virt. eigenvalues -- 0.82785 0.86434 0.89056 0.89334 0.91803 Alpha virt. eigenvalues -- 0.92692 1.16131 1.20548 1.20928 1.66936 Alpha virt. eigenvalues -- 1.74720 1.74881 1.76677 6.01870 6.17130 Alpha virt. eigenvalues -- 6.27276 6.56756 6.78071 7.88027 12.42785 Alpha virt. eigenvalues -- 15.96758 17.25059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315727 -0.019286 0.009865 0.008389 -0.015785 0.009886 2 C -0.019286 5.332811 0.596473 0.011749 -0.012642 0.000029 3 O 0.009865 0.596473 7.478163 -0.000250 0.000029 0.000000 4 C 0.008389 0.011749 -0.000250 5.289760 0.011996 -0.000240 5 C -0.015785 -0.012642 0.000029 0.011996 5.327813 0.596295 6 O 0.009886 0.000029 0.000000 -0.000240 0.596295 7.478704 7 O 0.010368 -0.000366 0.000030 0.594651 -0.000343 0.000029 8 C -0.055428 0.007316 -0.000644 -0.012342 0.007581 -0.000636 9 O 0.010142 -0.000558 0.000042 0.000028 -0.000538 0.000041 10 P -0.009347 -0.006003 -0.001141 -0.008918 -0.006038 -0.001148 11 Cl -0.052788 0.000672 0.000006 0.000066 0.000689 0.000007 12 Cl -0.057907 0.000134 0.000000 0.001950 0.002283 0.000030 13 Cl -0.057754 0.002299 0.000026 0.001908 0.000134 0.000000 14 P -0.009360 -0.005758 -0.001152 -0.008904 -0.006280 -0.001138 15 Cl -0.052810 0.000642 0.000005 0.000066 0.000720 0.000008 16 Cl -0.057508 0.002302 0.000023 0.001862 0.000124 0.000000 17 Cl -0.058131 0.000144 0.000000 0.001990 0.002282 0.000033 7 8 9 10 11 12 1 Mo 0.010368 -0.055428 0.010142 -0.009347 -0.052788 -0.057907 2 C -0.000366 0.007316 -0.000558 -0.006003 0.000672 0.000134 3 O 0.000030 -0.000644 0.000042 -0.001141 0.000006 0.000000 4 C 0.594651 -0.012342 0.000028 -0.008918 0.000066 0.001950 5 C -0.000343 0.007581 -0.000538 -0.006038 0.000689 0.002283 6 O 0.000029 -0.000636 0.000041 -0.001148 0.000007 0.000030 7 O 7.483555 0.000029 0.000000 -0.001147 0.000000 0.000059 8 C 0.000029 5.382055 0.597784 -0.003912 0.002664 0.000321 9 O 0.000000 0.597784 7.473198 -0.001185 -0.000014 0.000000 10 P -0.001147 -0.003912 -0.001185 4.253900 0.167358 0.162518 11 Cl 0.000000 0.002664 -0.000014 0.167358 7.064120 -0.033758 12 Cl 0.000059 0.000321 0.000000 0.162518 -0.033758 7.078898 13 Cl 0.000059 0.000319 0.000000 0.162577 -0.033732 -0.034085 14 P -0.001147 -0.003925 -0.001185 -0.004780 0.000031 0.000048 15 Cl 0.000000 0.002663 -0.000014 0.000031 0.000000 0.000000 16 Cl 0.000055 0.000336 0.000000 0.000046 0.000000 0.000000 17 Cl 0.000063 0.000305 0.000000 0.000048 0.000000 0.000000 13 14 15 16 17 1 Mo -0.057754 -0.009360 -0.052810 -0.057508 -0.058131 2 C 0.002299 -0.005758 0.000642 0.002302 0.000144 3 O 0.000026 -0.001152 0.000005 0.000023 0.000000 4 C 0.001908 -0.008904 0.000066 0.001862 0.001990 5 C 0.000134 -0.006280 0.000720 0.000124 0.002282 6 O 0.000000 -0.001138 0.000008 0.000000 0.000033 7 O 0.000059 -0.001147 0.000000 0.000055 0.000063 8 C 0.000319 -0.003925 0.002663 0.000336 0.000305 9 O 0.000000 -0.001185 -0.000014 0.000000 0.000000 10 P 0.162577 -0.004780 0.000031 0.000046 0.000048 11 Cl -0.033732 0.000031 0.000000 0.000000 0.000000 12 Cl -0.034085 0.000048 0.000000 0.000000 0.000000 13 Cl 7.078626 0.000047 0.000000 0.000000 0.000000 14 P 0.000047 4.253909 0.167332 0.162894 0.162234 15 Cl 0.000000 0.167332 7.064200 -0.033739 -0.033754 16 Cl 0.000000 0.162894 -0.033739 7.077764 -0.034083 17 Cl 0.000000 0.162234 -0.033754 -0.034083 7.079684 Mulliken atomic charges: 1 1 Mo 0.081727 2 C 0.090040 3 O -0.081474 4 C 0.106238 5 C 0.091683 6 O -0.081899 7 O -0.085892 8 C 0.075514 9 O -0.077741 10 P 0.297141 11 Cl -0.115321 12 Cl -0.120490 13 Cl -0.120422 14 P 0.297135 15 Cl -0.115351 16 Cl -0.120074 17 Cl -0.120815 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081727 2 C 0.090040 3 O -0.081474 4 C 0.106238 5 C 0.091683 6 O -0.081899 7 O -0.085892 8 C 0.075514 9 O -0.077741 10 P 0.297141 11 Cl -0.115321 12 Cl -0.120490 13 Cl -0.120422 14 P 0.297135 15 Cl -0.115351 16 Cl -0.120074 17 Cl -0.120815 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.622665 2 C 1.134310 3 O -0.724896 4 C 1.136305 5 C 1.134397 6 O -0.725295 7 O -0.728360 8 C 1.134453 9 O -0.721517 10 P 1.963825 11 Cl -0.499493 12 Cl -0.486023 13 Cl -0.486676 14 P 1.963838 15 Cl -0.499459 16 Cl -0.487047 17 Cl -0.485697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.622665 2 C 1.134310 3 O -0.724896 4 C 1.136305 5 C 1.134397 6 O -0.725295 7 O -0.728360 8 C 1.134453 9 O -0.721517 10 P 1.963825 11 Cl -0.499493 12 Cl -0.486023 13 Cl -0.486676 14 P 1.963838 15 Cl -0.499459 16 Cl -0.487047 17 Cl -0.485697 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4591.3033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3024 Z= -0.0239 Tot= 0.3034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6792 YY= -173.1411 ZZ= -173.2915 XY= 0.0018 XZ= 0.0251 YZ= 0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3086 YY= 2.2295 ZZ= 2.0791 XY= 0.0018 XZ= 0.0251 YZ= 0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -1.3284 ZZZ= -0.0712 XYY= 0.0008 XXY= 1.8888 XXZ= -0.1383 XZZ= -0.0004 YZZ= 1.9709 YYZ= 0.0150 XYZ= -0.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.5591 YYYY= -2111.1663 ZZZZ= -2105.0073 XXXY= 0.0072 XXXZ= 0.0526 YYYX= 0.0133 YYYZ= 4.9076 ZZZX= 0.2019 ZZZY= -4.8715 XXYY= -1428.1683 XXZZ= -1430.2136 YYZZ= -636.8588 XXYZ= 0.0886 YYXZ= 0.0379 ZZXY= 0.0039 N-N= 9.960034339777D+02 E-N=-3.394772515625D+03 KE= 5.115342654571D+02 Exact polarizability: 297.748 -0.004 212.835 -0.048 0.027 211.604 Approx polarizability: 478.072 -0.023 484.383 -0.272 0.004 482.288 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3241 LenP2D= 16757. 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 --- -2.1575 -1.4951 -0.0007 -0.0007 -0.0005 2.8317 Low frequencies --- 4.8799 6.0009 37.2125 Diagonal vibrational polarizability: 150.5516835 58.3533932 169.1466497 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 -- 4.6790 5.9209 37.2125 Red. masses -- 21.7866 34.6898 27.0523 Frc consts -- 0.0003 0.0007 0.0221 IR Inten -- 0.0943 0.0001 0.4190 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.17 0.01 2 6 0.00 0.22 0.04 0.04 0.00 0.00 0.00 -0.24 0.01 3 8 0.00 0.34 0.04 0.07 0.00 0.00 0.00 -0.34 0.01 4 6 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 -0.17 0.01 5 6 0.00 -0.21 0.05 -0.04 0.00 0.00 0.00 -0.25 0.01 6 8 0.00 -0.33 0.05 -0.07 -0.01 0.00 0.00 -0.35 0.02 7 8 0.00 0.00 -0.27 0.01 0.00 0.00 0.00 -0.17 0.01 8 6 0.00 0.01 0.27 0.00 0.00 0.00 0.00 -0.17 0.01 9 8 0.00 0.01 0.41 0.00 0.00 0.01 0.00 -0.17 0.02 10 15 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 0.00 11 17 0.00 -0.01 -0.27 0.00 -0.01 -0.41 -0.27 0.20 -0.01 12 17 0.08 0.18 0.06 0.04 0.36 0.20 0.18 0.19 -0.01 13 17 -0.08 -0.19 0.07 -0.04 -0.34 0.21 0.17 0.19 -0.01 14 15 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 15 17 -0.01 0.00 -0.28 0.01 0.00 0.40 0.27 0.20 -0.02 16 17 0.09 -0.20 0.07 -0.04 0.35 -0.20 -0.16 0.19 -0.01 17 17 -0.08 0.19 0.07 0.04 -0.34 -0.21 -0.19 0.19 0.00 4 5 6 A A A Frequencies -- 40.1877 72.3078 78.6209 Red. masses -- 25.6709 17.9573 18.7833 Frc consts -- 0.0244 0.0553 0.0684 IR Inten -- 0.3125 0.0003 1.0663 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.15 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 -0.06 0.16 -0.09 0.00 0.00 0.00 -0.02 -0.11 3 8 0.00 -0.09 0.16 -0.20 0.00 0.00 0.00 -0.06 -0.11 4 6 0.00 0.01 0.32 0.37 0.00 0.00 -0.01 0.01 0.16 5 6 0.00 0.07 0.15 -0.10 0.00 0.00 -0.01 0.00 -0.11 6 8 0.00 0.11 0.15 -0.22 -0.01 0.00 -0.02 0.01 -0.11 7 8 0.00 0.01 0.49 0.77 0.00 0.01 -0.01 0.02 0.54 8 6 0.00 0.01 0.15 -0.09 0.00 0.00 0.01 0.01 0.21 9 8 0.00 0.01 0.20 -0.11 0.00 0.01 0.02 0.02 0.67 10 15 0.00 0.00 -0.03 -0.01 0.07 0.00 0.00 0.00 -0.09 11 17 0.01 -0.01 -0.13 0.18 -0.05 0.00 0.00 0.00 -0.03 12 17 0.23 -0.08 -0.21 -0.12 -0.03 0.01 -0.16 0.00 0.00 13 17 -0.23 0.06 -0.21 -0.12 -0.03 -0.01 0.16 0.00 0.00 14 15 0.00 0.00 -0.03 -0.01 -0.07 0.00 0.00 0.00 -0.09 15 17 -0.01 -0.01 -0.13 0.18 0.05 -0.01 -0.01 0.00 -0.03 16 17 0.24 0.06 -0.21 -0.12 0.03 0.01 -0.16 0.00 0.01 17 17 -0.23 -0.08 -0.21 -0.12 0.03 -0.01 0.17 0.00 0.00 7 8 9 A A A Frequencies -- 79.0639 80.1686 83.3809 Red. masses -- 18.8174 18.6259 15.8755 Frc consts -- 0.0693 0.0705 0.0650 IR Inten -- 0.0011 1.0929 0.0017 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 -0.28 0.00 0.00 0.01 0.19 -0.01 -0.19 0.00 0.00 3 8 -0.54 0.01 0.00 0.01 0.61 -0.01 -0.45 0.00 0.00 4 6 0.01 0.00 0.00 0.00 -0.11 0.01 -0.02 0.00 0.00 5 6 0.30 0.00 0.00 -0.01 0.19 -0.01 -0.16 0.00 0.00 6 8 0.59 0.02 0.00 -0.02 0.61 -0.03 -0.39 0.00 0.00 7 8 0.02 0.00 0.01 0.00 -0.11 0.02 0.02 0.00 -0.02 8 6 -0.02 0.00 0.00 0.00 -0.11 0.01 0.31 0.00 0.00 9 8 -0.04 0.00 0.01 0.00 -0.11 0.02 0.67 0.00 -0.02 10 15 0.00 0.00 -0.07 0.00 -0.09 0.00 0.01 -0.01 0.00 11 17 0.00 0.00 0.02 -0.18 0.01 0.00 -0.06 0.03 0.00 12 17 -0.20 0.03 0.07 0.08 -0.02 -0.01 0.05 0.04 0.01 13 17 0.20 -0.03 0.07 0.08 -0.02 0.01 0.05 0.04 0.00 14 15 0.00 0.00 0.07 0.00 -0.09 0.00 0.01 0.01 0.00 15 17 0.00 0.00 -0.02 0.18 0.01 0.00 -0.06 -0.03 0.00 16 17 0.19 0.03 -0.07 -0.09 -0.02 0.01 0.06 -0.04 0.00 17 17 -0.20 -0.03 -0.07 -0.08 -0.02 0.00 0.04 -0.05 -0.01 10 11 12 A A A Frequencies -- 88.3594 96.9183 102.4467 Red. masses -- 15.5390 18.0550 27.9467 Frc consts -- 0.0715 0.0999 0.1728 IR Inten -- 0.0016 0.0274 0.0001 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.18 0.02 0.14 0.00 0.00 -0.14 0.00 0.00 3 8 0.00 -0.47 0.02 0.44 0.00 0.00 -0.39 0.00 0.00 4 6 0.00 -0.01 -0.19 0.11 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.19 0.01 0.14 0.00 0.00 0.14 0.00 0.00 6 8 0.00 0.47 -0.01 0.43 0.00 0.00 0.39 0.00 0.00 7 8 0.01 -0.01 -0.50 0.38 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.17 0.19 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.01 0.42 0.52 0.00 0.00 -0.01 0.00 0.00 10 15 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 0.17 11 17 0.00 0.00 0.01 -0.19 0.04 0.00 0.00 0.00 0.27 12 17 0.03 0.00 -0.01 -0.09 -0.01 0.00 0.32 0.09 0.06 13 17 -0.03 0.00 -0.01 -0.09 -0.01 0.00 -0.31 -0.10 0.07 14 15 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 -0.17 15 17 0.00 0.00 0.01 -0.19 -0.04 0.00 0.00 0.00 -0.27 16 17 0.02 0.00 -0.01 -0.10 0.02 0.00 -0.32 0.10 -0.06 17 17 -0.03 0.00 -0.01 -0.09 0.01 0.00 0.31 -0.10 -0.07 13 14 15 A A A Frequencies -- 103.0721 109.9698 123.2433 Red. masses -- 27.6755 34.5566 31.4437 Frc consts -- 0.1732 0.2462 0.2814 IR Inten -- 0.0000 0.0092 0.4339 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 2 6 0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.23 3 8 0.14 0.00 0.00 0.01 0.06 0.00 0.00 0.01 -0.23 4 6 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 5 6 0.06 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.23 6 8 0.16 0.00 0.00 -0.01 0.06 0.00 0.00 -0.03 -0.22 7 8 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.21 8 6 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 9 8 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.16 10 15 -0.01 0.17 0.00 0.18 0.00 0.00 0.00 0.00 0.02 11 17 0.34 -0.02 0.01 0.41 -0.12 0.00 -0.01 0.01 0.37 12 17 -0.18 0.20 0.10 0.36 0.05 -0.05 0.26 0.19 -0.02 13 17 -0.19 0.20 -0.11 0.37 0.05 0.05 -0.24 -0.21 0.01 14 15 -0.01 -0.17 0.00 -0.18 0.00 0.00 0.00 0.00 0.02 15 17 0.34 0.02 0.00 -0.41 -0.12 0.00 0.00 0.00 0.37 16 17 -0.19 -0.20 0.10 -0.37 0.05 0.06 0.25 -0.20 -0.01 17 17 -0.19 -0.20 -0.10 -0.36 0.05 -0.05 -0.26 0.20 -0.01 16 17 18 A A A Frequencies -- 125.3178 161.2169 162.6702 Red. masses -- 31.6785 32.6726 32.7356 Frc consts -- 0.2931 0.5003 0.5104 IR Inten -- 0.3869 0.0004 0.0603 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.00 0.06 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.00 -0.16 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.23 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 6 0.00 0.06 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 8 0.00 -0.16 0.02 0.20 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.23 -0.01 0.01 0.00 0.00 -0.24 0.00 0.00 8 6 0.00 0.22 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.22 -0.01 -0.01 0.00 0.00 0.16 0.00 0.00 10 15 0.01 -0.03 0.00 0.00 -0.01 0.31 0.03 0.30 0.01 11 17 -0.24 0.13 -0.02 0.00 -0.02 -0.34 0.09 0.35 -0.02 12 17 0.16 -0.26 -0.21 0.08 -0.29 0.18 -0.07 -0.20 -0.27 13 17 0.17 -0.24 0.22 -0.07 0.31 0.14 -0.08 -0.17 0.29 14 15 -0.01 -0.03 0.00 0.00 0.01 -0.31 0.03 -0.30 -0.01 15 17 0.24 0.13 -0.01 0.00 0.00 0.34 0.09 -0.35 0.00 16 17 -0.17 -0.25 0.22 -0.07 -0.30 -0.16 -0.08 0.18 -0.28 17 17 -0.16 -0.25 -0.22 0.08 0.30 -0.16 -0.08 0.19 0.28 19 20 21 A A A Frequencies -- 171.7554 190.3812 190.6115 Red. masses -- 38.6614 29.9791 30.1101 Frc consts -- 0.6720 0.6402 0.6446 IR Inten -- 6.4593 0.7539 0.7988 Atom AN X Y Z X Y Z X Y Z 1 42 0.38 0.00 0.00 0.00 0.01 0.15 0.00 -0.15 0.01 2 6 0.18 0.00 0.00 0.00 0.01 0.24 0.00 -0.09 0.02 3 8 -0.18 0.00 0.00 0.00 0.01 0.24 0.00 0.11 0.02 4 6 0.17 0.00 0.00 0.00 0.02 0.09 0.00 -0.24 0.01 5 6 0.18 0.00 0.00 0.00 0.02 0.24 0.00 -0.09 0.02 6 8 -0.18 0.00 0.00 0.00 -0.02 0.24 0.00 0.11 0.01 7 8 -0.18 0.00 0.00 0.00 0.01 -0.11 0.00 -0.23 0.00 8 6 0.18 0.00 0.00 0.00 0.02 0.09 0.00 -0.24 0.01 9 8 -0.18 0.00 0.00 0.00 0.01 -0.10 0.00 -0.24 0.00 10 15 0.16 -0.04 0.00 0.00 -0.03 -0.29 0.01 0.29 -0.03 11 17 -0.21 0.18 -0.01 -0.02 -0.02 0.21 0.20 0.29 0.01 12 17 -0.21 -0.07 0.22 -0.15 0.24 -0.16 -0.11 -0.07 -0.24 13 17 -0.21 -0.07 -0.22 0.16 -0.23 -0.18 -0.08 -0.10 0.22 14 15 0.16 0.04 0.00 0.00 -0.03 -0.29 -0.01 0.29 -0.03 15 17 -0.21 -0.18 0.00 0.02 -0.03 0.21 -0.20 0.29 0.03 16 17 -0.21 0.07 0.22 -0.16 -0.23 -0.19 0.08 -0.11 0.21 17 17 -0.21 0.08 -0.22 0.14 0.25 -0.14 0.11 -0.06 -0.25 22 23 24 A A A Frequencies -- 240.2056 251.7639 346.3482 Red. masses -- 34.1244 36.9319 12.7411 Frc consts -- 1.1601 1.3792 0.9005 IR Inten -- 0.0426 37.6444 0.0044 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.17 0.00 0.00 0.00 -0.45 0.00 3 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.21 0.00 4 6 0.00 0.01 0.00 0.17 0.00 0.00 0.00 0.01 0.45 5 6 0.00 0.00 -0.01 0.17 0.00 0.00 0.00 0.45 -0.02 6 8 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.21 0.01 7 8 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 -0.01 -0.22 8 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 -0.01 -0.45 9 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.01 0.21 10 15 0.32 -0.02 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 11 17 0.06 0.37 -0.01 -0.09 -0.32 0.01 0.00 0.00 0.00 12 17 0.02 -0.17 0.31 -0.06 0.15 -0.26 0.00 0.00 0.00 13 17 0.03 -0.19 -0.31 -0.06 0.16 0.26 0.00 0.00 0.00 14 15 -0.32 -0.02 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 15 17 -0.06 0.37 0.00 -0.09 0.32 0.00 0.00 0.00 0.00 16 17 -0.03 -0.18 -0.31 -0.06 -0.15 -0.26 0.00 0.00 0.00 17 17 -0.02 -0.18 0.31 -0.06 -0.16 0.26 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 388.6355 388.6983 389.4364 Red. masses -- 20.0851 17.9417 21.9922 Frc consts -- 1.7873 1.5971 1.9651 IR Inten -- 1.4268 0.1265 0.4284 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.17 -0.02 0.00 0.04 0.00 0.00 -0.02 0.21 2 6 0.15 -0.15 0.21 0.55 0.04 -0.05 0.00 -0.01 -0.38 3 8 -0.06 0.06 0.22 -0.21 -0.01 -0.05 0.00 0.00 -0.39 4 6 -0.01 0.17 -0.02 -0.04 -0.05 0.01 0.03 0.03 0.20 5 6 -0.15 -0.15 -0.13 -0.55 0.04 0.03 0.00 -0.05 -0.41 6 8 0.06 0.05 -0.15 0.21 -0.01 0.03 0.00 0.00 -0.41 7 8 0.00 0.17 0.00 0.02 -0.05 0.00 -0.01 0.03 -0.08 8 6 0.01 0.48 -0.03 0.05 -0.12 0.01 -0.04 0.05 0.17 9 8 0.00 0.49 -0.01 -0.02 -0.12 0.00 0.01 0.05 -0.07 10 15 0.00 -0.24 0.05 0.00 0.05 0.27 0.00 -0.01 0.26 11 17 0.08 0.13 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.01 12 17 -0.05 0.06 -0.09 -0.07 0.07 -0.12 -0.08 0.07 -0.12 13 17 -0.03 0.03 0.04 0.08 -0.08 -0.14 0.07 -0.07 -0.11 14 15 0.00 -0.23 -0.09 0.00 0.07 -0.26 0.00 -0.04 0.26 15 17 -0.08 0.12 0.00 0.02 -0.04 0.00 -0.01 0.02 -0.01 16 17 0.07 0.07 0.10 0.06 0.06 0.11 -0.07 -0.06 -0.11 17 17 0.01 0.02 -0.02 -0.08 -0.09 0.14 0.08 0.07 -0.13 28 29 30 A A A Frequencies -- 389.6728 401.3636 406.8931 Red. masses -- 17.3287 14.9458 14.7812 Frc consts -- 1.5503 1.4185 1.4418 IR Inten -- 1.6444 3.8552 0.0353 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 0.01 0.00 2 6 -0.04 0.00 -0.02 0.01 -0.09 -0.32 0.00 0.01 0.32 3 8 0.02 0.00 -0.02 0.00 0.03 -0.34 0.00 0.00 0.34 4 6 -0.56 0.00 0.01 0.00 0.47 -0.02 0.00 0.35 -0.01 5 6 0.05 0.00 -0.02 -0.01 -0.08 0.34 0.00 -0.01 -0.32 6 8 -0.02 0.00 -0.02 0.00 0.05 0.35 0.00 -0.02 -0.34 7 8 0.22 0.00 0.00 0.00 0.49 -0.01 0.00 0.37 -0.01 8 6 0.58 0.00 0.01 0.00 -0.14 0.00 0.00 -0.35 0.01 9 8 -0.22 0.00 0.00 0.00 -0.16 0.01 0.00 -0.38 0.01 10 15 0.01 -0.26 0.00 0.00 -0.04 0.00 0.12 0.00 0.00 11 17 0.09 0.15 0.00 0.02 0.03 0.00 -0.03 -0.03 0.00 12 17 -0.05 0.05 -0.07 -0.01 0.01 -0.01 -0.02 0.02 -0.03 13 17 -0.05 0.06 0.08 -0.01 0.01 0.01 -0.02 0.02 0.03 14 15 0.01 0.26 0.03 0.00 -0.04 0.00 -0.12 0.00 0.00 15 17 0.09 -0.15 0.00 -0.02 0.03 0.00 0.03 -0.03 0.00 16 17 -0.06 -0.06 -0.09 0.01 0.01 0.01 0.02 0.02 0.03 17 17 -0.04 -0.05 0.06 0.01 0.01 -0.01 0.02 0.02 -0.03 31 32 33 A A A Frequencies -- 408.8162 423.3283 425.6173 Red. masses -- 32.1810 25.2419 25.1124 Frc consts -- 3.1689 2.6652 2.6803 IR Inten -- 727.6128 168.5110 166.1311 Atom AN X Y Z X Y Z X Y Z 1 42 -0.08 0.00 0.00 0.00 0.00 -0.17 0.00 -0.16 0.00 2 6 -0.05 0.00 0.00 0.00 0.02 0.26 -0.01 -0.27 0.08 3 8 0.01 0.00 0.00 0.00 0.00 0.28 0.00 0.10 0.09 4 6 0.03 0.00 0.00 0.00 -0.02 -0.27 0.00 0.19 -0.02 5 6 -0.04 0.00 0.00 0.00 0.02 0.26 0.01 -0.27 -0.05 6 8 0.01 0.00 0.00 0.00 0.01 0.28 0.00 0.10 -0.08 7 8 -0.01 0.00 0.00 0.00 -0.01 0.10 0.00 0.20 0.00 8 6 -0.12 0.00 0.00 0.00 -0.02 -0.28 0.00 0.31 -0.02 9 8 0.04 0.00 0.00 0.00 -0.01 0.10 0.00 0.33 0.00 10 15 0.58 -0.03 0.00 0.00 -0.01 0.43 0.00 0.43 0.01 11 17 -0.14 -0.17 0.00 0.00 0.01 -0.02 -0.10 -0.18 0.00 12 17 -0.12 0.09 -0.15 -0.08 0.08 -0.16 0.05 -0.07 0.08 13 17 -0.12 0.10 0.15 0.08 -0.08 -0.14 0.05 -0.08 -0.09 14 15 0.58 0.03 0.00 0.00 -0.01 0.43 0.00 0.43 0.01 15 17 -0.14 0.17 0.00 0.00 0.00 -0.02 0.10 -0.18 0.00 16 17 -0.12 -0.09 -0.15 -0.08 -0.08 -0.15 -0.05 -0.07 -0.08 17 17 -0.12 -0.10 0.15 0.08 0.08 -0.15 -0.05 -0.07 0.08 34 35 36 A A A Frequencies -- 436.3929 436.5306 457.8954 Red. masses -- 18.3884 18.8699 29.1138 Frc consts -- 2.0632 2.1186 3.5965 IR Inten -- 0.8523 5.2199 0.0813 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.53 0.00 0.00 0.21 0.00 0.00 0.00 0.01 -0.12 3 8 -0.17 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 -0.15 4 6 -0.16 0.00 0.00 0.48 0.00 0.00 0.00 -0.12 0.00 5 6 -0.54 0.00 0.00 -0.15 0.00 0.00 0.00 0.01 0.12 6 8 0.17 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.15 7 8 0.05 0.00 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 8 6 0.18 0.00 0.00 -0.55 0.00 0.00 0.00 0.13 0.00 9 8 -0.06 0.00 0.00 0.18 0.00 0.00 0.00 0.17 0.00 10 15 0.02 0.11 -0.32 -0.04 -0.33 -0.10 0.57 0.00 0.00 11 17 -0.03 -0.05 0.02 0.08 0.14 0.00 -0.13 -0.14 0.00 12 17 0.07 -0.07 0.12 -0.01 0.03 -0.02 -0.10 0.07 -0.12 13 17 -0.05 0.04 0.09 -0.05 0.07 0.09 -0.10 0.07 0.11 14 15 0.01 -0.10 0.32 -0.04 0.34 0.10 -0.57 0.00 0.00 15 17 -0.02 0.04 -0.01 0.08 -0.14 -0.01 0.13 -0.14 0.00 16 17 -0.05 -0.04 -0.09 -0.05 -0.06 -0.08 0.11 0.07 0.12 17 17 0.07 0.07 -0.12 -0.01 -0.03 0.02 0.10 0.07 -0.11 37 38 39 A A A Frequencies -- 483.3579 523.1523 574.1739 Red. masses -- 12.3172 12.3786 14.3906 Frc consts -- 1.6955 1.9961 2.7952 IR Inten -- 0.0034 0.0095 87.8727 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 -0.01 -0.15 2 6 0.00 0.48 0.00 -0.48 0.00 0.00 0.00 0.04 0.06 3 8 0.00 -0.14 0.00 0.15 0.00 0.00 0.00 -0.01 0.06 4 6 0.00 0.01 0.48 0.50 0.00 0.00 0.00 0.02 0.66 5 6 0.00 -0.48 0.03 -0.48 0.00 0.00 0.00 0.05 0.06 6 8 0.00 0.14 0.00 0.15 0.00 0.00 0.00 -0.01 0.06 7 8 0.00 0.00 -0.14 -0.16 0.00 0.00 0.00 0.00 -0.20 8 6 0.00 -0.01 -0.48 0.45 0.00 0.00 0.00 0.02 0.66 9 8 0.00 0.00 0.14 -0.14 0.00 0.00 0.00 0.00 -0.20 10 15 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.05 11 17 0.00 0.00 0.00 0.00 0.00 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 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 15 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.05 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 -0.01 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 574.3583 603.6315 1950.2536 Red. masses -- 14.4054 14.1946 13.4113 Frc consts -- 2.7999 3.0473 30.0541 IR Inten -- 89.7916 138.3184 1475.4054 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.01 0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.66 0.00 -0.47 0.00 0.00 0.00 0.00 -0.01 3 8 0.00 -0.20 0.00 0.13 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.06 -0.04 -0.49 0.00 0.00 0.00 0.61 -0.01 5 6 0.00 0.66 -0.04 -0.48 0.00 0.00 0.00 0.00 0.01 6 8 0.00 -0.20 0.00 0.13 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.06 0.01 0.14 0.00 0.00 0.00 -0.45 0.01 8 6 0.00 0.06 -0.05 -0.47 0.00 0.00 0.00 0.53 -0.01 9 8 0.00 0.06 0.01 0.13 0.00 0.00 0.00 -0.39 0.01 10 15 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 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 15 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1950.8721 1977.1594 2030.9505 Red. masses -- 13.4126 13.3317 13.2971 Frc consts -- 30.0761 30.7058 32.3151 IR Inten -- 1466.9324 0.6244 3.8207 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 0.00 0.00 0.57 0.00 0.00 0.41 0.00 0.00 -0.41 3 8 0.00 0.00 -0.42 0.00 0.00 -0.29 0.00 0.00 0.29 4 6 0.00 0.00 0.00 0.00 -0.37 0.01 0.00 -0.39 0.01 5 6 0.00 0.03 0.57 0.00 -0.02 -0.40 0.00 0.02 0.41 6 8 0.00 -0.02 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 7 8 0.00 0.00 0.00 0.00 0.26 -0.01 0.00 0.27 -0.01 8 6 0.00 0.00 0.00 0.00 0.44 -0.01 0.00 0.43 -0.01 9 8 0.00 0.00 0.00 0.00 -0.32 0.01 0.00 -0.30 0.01 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 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 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 and mass 15.99491 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 6 and mass 12.00000 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 17 and mass 34.96885 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 15 and mass 30.97376 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 -- 6032.66003******************** X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00016 Z 0.00001 -0.00016 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) 0.01436 0.00639 0.00639 Rotational constants (GHZ): 0.29916 0.13324 0.13313 Zero-point vibrational energy 111055.4 (Joules/Mol) 26.54288 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.73 8.52 53.54 57.82 104.03 (Kelvin) 113.12 113.76 115.34 119.97 127.13 139.44 147.40 148.30 158.22 177.32 180.30 231.95 234.05 247.12 273.92 274.25 345.60 362.23 498.32 559.16 559.25 560.31 560.65 577.47 585.43 588.19 609.07 612.37 627.87 628.07 658.81 695.44 752.70 826.11 826.37 868.49 2805.98 2806.87 2844.69 2922.08 Zero-point correction= 0.042299 (Hartree/Particle) Thermal correction to Energy= 0.066525 Thermal correction to Enthalpy= 0.067469 Thermal correction to Gibbs Free Energy= -0.019179 Sum of electronic and zero-point Energies= -623.533731 Sum of electronic and thermal Energies= -623.509505 Sum of electronic and thermal Enthalpies= -623.508561 Sum of electronic and thermal Free Energies= -623.595210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.745 74.842 182.368 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.359 Vibrational 39.968 68.881 102.605 Vibration 1 0.593 1.987 9.520 Vibration 2 0.593 1.987 9.052 Vibration 3 0.594 1.982 5.402 Vibration 4 0.594 1.981 5.250 Vibration 5 0.598 1.967 4.090 Vibration 6 0.600 1.964 3.925 Vibration 7 0.600 1.963 3.914 Vibration 8 0.600 1.963 3.887 Vibration 9 0.600 1.961 3.810 Vibration 10 0.601 1.957 3.696 Vibration 11 0.603 1.951 3.515 Vibration 12 0.605 1.947 3.407 Vibration 13 0.605 1.947 3.395 Vibration 14 0.606 1.941 3.269 Vibration 15 0.610 1.930 3.049 Vibration 16 0.610 1.928 3.017 Vibration 17 0.622 1.890 2.535 Vibration 18 0.623 1.888 2.519 Vibration 19 0.626 1.877 2.416 Vibration 20 0.634 1.853 2.224 Vibration 21 0.634 1.853 2.222 Vibration 22 0.657 1.779 1.801 Vibration 23 0.664 1.760 1.718 Vibration 24 0.724 1.583 1.183 Vibration 25 0.757 1.494 1.005 Vibration 26 0.757 1.494 1.005 Vibration 27 0.757 1.493 1.002 Vibration 28 0.758 1.492 1.001 Vibration 29 0.767 1.467 0.958 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.451 0.931 Vibration 32 0.785 1.420 0.881 Vibration 33 0.787 1.415 0.873 Vibration 34 0.797 1.391 0.838 Vibration 35 0.797 1.391 0.838 Vibration 36 0.816 1.343 0.772 Vibration 37 0.840 1.287 0.701 Vibration 38 0.878 1.199 0.603 Vibration 39 0.930 1.087 0.496 Vibration 40 0.931 1.087 0.496 Vibration 41 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.663554D+09 8.821876 20.313120 Total V=0 0.189635D+29 28.277917 65.112311 Vib (Bot) 0.134049D-06 -6.872736 -15.825059 Vib (Bot) 1 0.442875D+02 1.646282 3.790704 Vib (Bot) 2 0.349977D+02 1.544040 3.555282 Vib (Bot) 3 0.556121D+01 0.745169 1.715816 Vib (Bot) 4 0.514835D+01 0.711668 1.638677 Vib (Bot) 5 0.285138D+01 0.455055 1.047804 Vib (Bot) 6 0.262001D+01 0.418302 0.963176 Vib (Bot) 7 0.260515D+01 0.415833 0.957490 Vib (Bot) 8 0.256881D+01 0.409733 0.943444 Vib (Bot) 9 0.246859D+01 0.392450 0.903649 Vib (Bot) 10 0.232758D+01 0.366904 0.844828 Vib (Bot) 11 0.211878D+01 0.326085 0.750839 Vib (Bot) 12 0.200230D+01 0.301530 0.694299 Vib (Bot) 13 0.198991D+01 0.298833 0.688089 Vib (Bot) 14 0.186245D+01 0.270084 0.621892 Vib (Bot) 15 0.165690D+01 0.219297 0.504950 Vib (Bot) 16 0.162866D+01 0.211831 0.487759 Vib (Bot) 17 0.125353D+01 0.098134 0.225961 Vib (Bot) 18 0.124177D+01 0.094040 0.216535 Vib (Bot) 19 0.117266D+01 0.069171 0.159272 Vib (Bot) 20 0.105112D+01 0.021650 0.049852 Vib (Bot) 21 0.104976D+01 0.021089 0.048559 Vib (Bot) 22 0.816228D+00 -0.088189 -0.203062 Vib (Bot) 23 0.774567D+00 -0.110941 -0.255451 Vib (Bot) 24 0.533958D+00 -0.272493 -0.627439 Vib (Bot) 25 0.462403D+00 -0.334979 -0.771318 Vib (Bot) 26 0.462308D+00 -0.335069 -0.771525 Vib (Bot) 27 0.461188D+00 -0.336122 -0.773949 Vib (Bot) 28 0.460831D+00 -0.336459 -0.774725 Vib (Bot) 29 0.443633D+00 -0.352976 -0.812757 Vib (Bot) 30 0.435821D+00 -0.360692 -0.830524 Vib (Bot) 31 0.433150D+00 -0.363362 -0.836671 Vib (Bot) 32 0.413726D+00 -0.383287 -0.882552 Vib (Bot) 33 0.410775D+00 -0.386396 -0.889710 Vib (Bot) 34 0.397271D+00 -0.400913 -0.923136 Vib (Bot) 35 0.397103D+00 -0.401097 -0.923560 Vib (Bot) 36 0.372102D+00 -0.429338 -0.988587 Vib (Bot) 37 0.345012D+00 -0.462166 -1.064176 Vib (Bot) 38 0.307648D+00 -0.511946 -1.178799 Vib (Bot) 39 0.266941D+00 -0.573585 -1.320729 Vib (Bot) 40 0.266806D+00 -0.573804 -1.321234 Vib (Bot) 41 0.246445D+00 -0.608281 -1.400618 Vib (V=0) 0.383094D+13 12.583306 28.974132 Vib (V=0) 1 0.447904D+02 1.651185 3.801993 Vib (V=0) 2 0.355013D+02 1.550244 3.569569 Vib (V=0) 3 0.608364D+01 0.784164 1.805603 Vib (V=0) 4 0.567258D+01 0.753780 1.735643 Vib (V=0) 5 0.339489D+01 0.530826 1.222271 Vib (V=0) 6 0.316729D+01 0.500688 1.152876 Vib (V=0) 7 0.315270D+01 0.498682 1.148258 Vib (V=0) 8 0.311702D+01 0.493740 1.136878 Vib (V=0) 9 0.301872D+01 0.479823 1.104833 Vib (V=0) 10 0.288067D+01 0.459494 1.058024 Vib (V=0) 11 0.267697D+01 0.427644 0.984687 Vib (V=0) 12 0.256379D+01 0.408882 0.941486 Vib (V=0) 13 0.255176D+01 0.406841 0.936785 Vib (V=0) 14 0.242840D+01 0.385320 0.887231 Vib (V=0) 15 0.223070D+01 0.348441 0.802316 Vib (V=0) 16 0.220369D+01 0.343150 0.790131 Vib (V=0) 17 0.184957D+01 0.267070 0.614951 Vib (V=0) 18 0.183865D+01 0.264499 0.609032 Vib (V=0) 19 0.177480D+01 0.249150 0.573690 Vib (V=0) 20 0.166398D+01 0.221147 0.509211 Vib (V=0) 21 0.166275D+01 0.220827 0.508473 Vib (V=0) 22 0.145720D+01 0.163519 0.376515 Vib (V=0) 23 0.142193D+01 0.152878 0.352015 Vib (V=0) 24 0.123151D+01 0.090439 0.208243 Vib (V=0) 25 0.118104D+01 0.072265 0.166396 Vib (V=0) 26 0.118098D+01 0.072241 0.166341 Vib (V=0) 27 0.118022D+01 0.071962 0.165698 Vib (V=0) 28 0.117997D+01 0.071873 0.165493 Vib (V=0) 29 0.116844D+01 0.067606 0.155669 Vib (V=0) 30 0.116328D+01 0.065684 0.151243 Vib (V=0) 31 0.116153D+01 0.065030 0.149736 Vib (V=0) 32 0.114898D+01 0.060311 0.138871 Vib (V=0) 33 0.114710D+01 0.059601 0.137235 Vib (V=0) 34 0.113861D+01 0.056376 0.129809 Vib (V=0) 35 0.113851D+01 0.056336 0.129717 Vib (V=0) 36 0.112327D+01 0.050482 0.116240 Vib (V=0) 37 0.110748D+01 0.044336 0.102088 Vib (V=0) 38 0.108707D+01 0.036256 0.083483 Vib (V=0) 39 0.106680D+01 0.028081 0.064659 Vib (V=0) 40 0.106673D+01 0.028055 0.064600 Vib (V=0) 41 0.105744D+01 0.024254 0.055847 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844937 Rotational 0.119142D+08 7.076065 16.293241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000025752 0.000005224 0.000002181 2 6 0.000018973 -0.000000908 0.000002913 3 8 -0.000014115 0.000001527 -0.000004582 4 6 -0.000007792 0.000000245 0.000003512 5 6 0.000021099 -0.000003717 -0.000007506 6 8 -0.000018652 -0.000000641 0.000008408 7 8 0.000008243 -0.000000369 -0.000000217 8 6 0.000007328 -0.000000473 -0.000008109 9 8 -0.000007756 0.000000340 0.000004407 10 15 0.000010938 -0.000011682 -0.000002067 11 17 0.000000938 0.000005624 -0.000000735 12 17 -0.000003939 0.000001947 -0.000002443 13 17 0.000002128 0.000001454 0.000005272 14 15 0.000006576 0.000009151 -0.000001189 15 17 0.000002028 -0.000004741 0.000003993 16 17 -0.000001122 -0.000000771 0.000001392 17 17 0.000000877 -0.000002212 -0.000005230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025752 RMS 0.000007825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo 2 C 1 -0.000002( 1) 3 O 2 -0.000005( 2) 1 0.000031( 17) 4 C 1 0.000000( 3) 2 -0.000046( 18) 3 -0.000001( 32) 0 5 C 1 -0.000001( 4) 4 -0.000031( 19) 2 -0.000019( 33) 0 6 O 5 -0.000009( 5) 1 0.000041( 20) 4 0.000000( 34) 0 7 O 4 -0.000008( 6) 1 0.000001( 21) 2 -0.000003( 35) 0 8 C 1 0.000000( 7) 4 0.000004( 22) 7 0.000000( 36) 0 9 O 8 -0.000008( 8) 1 -0.000010( 23) 4 0.000000( 37) 0 10 P 1 -0.000003( 9) 4 0.000031( 24) 7 0.000005( 38) 0 11 Cl 10 0.000004( 10) 1 0.000018( 25) 4 0.000003( 39) 0 12 Cl 10 0.000005( 11) 1 0.000000( 26) 4 0.000008( 40) 0 13 Cl 10 0.000004( 12) 1 -0.000001( 27) 4 0.000017( 41) 0 14 P 1 -0.000002( 13) 4 0.000032( 28) 7 -0.000002( 42) 0 15 Cl 14 0.000004( 14) 1 0.000013( 29) 4 0.000015( 43) 0 16 Cl 14 0.000002( 15) 1 0.000000( 30) 4 0.000001( 44) 0 17 Cl 14 0.000004( 16) 1 0.000001( 31) 4 0.000014( 45) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000046228 RMS 0.000014764 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 --- -0.00118 0.00000 0.00000 0.00000 0.00002 Eigenvalues --- 0.00043 0.00070 0.04750 0.06133 0.07258 Eigenvalues --- 0.07360 0.07375 0.07635 0.07837 0.08216 Eigenvalues --- 0.08355 0.09440 0.10004 0.10290 0.10462 Eigenvalues --- 0.10561 0.10927 0.11112 0.11505 0.12144 Eigenvalues --- 0.14829 0.17069 0.18634 0.18912 0.25913 Eigenvalues --- 0.29433 0.30145 0.30375 0.32547 0.32963 Eigenvalues --- 0.35092 0.44528 0.45389 0.45816 0.46486 Eigenvalues --- 0.99988 1.00502 1.00936 1.00967 1.03655 Eigenvalue 1 out of range, new value = 0.001182 Eigenvector: 1 B1 0.00008 B2 0.00004 B3 -0.00005 B4 -0.00004 B5 -0.00005 B6 0.00001 B7 0.00001 B8 0.00000 B9 -0.00026 B10 0.00108 B11 -0.00017 B12 -0.00047 B13 0.00022 B14 -0.00108 B15 0.00075 B16 -0.00010 A1 -0.00013 A2 0.00089 A3 -0.00067 A4 -0.00016 A5 0.00083 A6 0.00136 A7 0.00107 A8 -0.00017 A9 0.00246 A10 -0.00104 A11 -0.00199 A12 -0.00003 A13 -0.00216 A14 -0.00275 A15 0.00544 D1 0.99890 D2 0.00329 D3 0.00045 D4 -0.00034 D5 0.00035 D6 0.00004 D7 0.00128 D8 -0.00703 D9 -0.00473 D10 -0.00826 D11 -0.00129 D12 0.02845 D13 0.02254 D14 0.02564 Angle between quadratic step and forces= 87.19 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.89359 0.00000 0.00000 0.00000 0.00000 3.89358 B2 2.21597 0.00000 0.00000 -0.00001 -0.00001 2.21597 B3 3.89267 0.00000 0.00000 -0.00002 -0.00002 3.89265 B4 3.89363 0.00000 0.00000 0.00001 0.00001 3.89364 B5 2.21609 -0.00001 0.00000 -0.00002 -0.00002 2.21607 B6 2.21727 -0.00001 0.00000 -0.00001 -0.00001 2.21727 B7 3.89272 0.00000 0.00000 0.00002 0.00002 3.89273 B8 2.21517 -0.00001 0.00000 -0.00001 -0.00001 2.21516 B9 4.62031 0.00000 0.00000 -0.00003 -0.00003 4.62028 B10 4.23370 0.00000 0.00000 0.00002 0.00002 4.23372 B11 4.23559 0.00000 0.00000 0.00018 0.00018 4.23577 B12 4.23559 0.00000 0.00000 -0.00007 -0.00007 4.23552 B13 4.62028 0.00000 0.00000 -0.00001 -0.00001 4.62028 B14 4.23370 0.00000 0.00000 0.00002 0.00002 4.23372 B15 4.23534 0.00000 0.00000 0.00018 0.00018 4.23552 B16 4.23586 0.00000 0.00000 -0.00009 -0.00009 4.23577 A1 3.12666 0.00003 0.00000 0.00052 0.00052 3.12717 A2 1.57934 -0.00005 0.00000 -0.00031 -0.00031 1.57903 A3 1.58003 -0.00003 0.00000 -0.00024 -0.00024 1.57979 A4 3.12677 0.00004 0.00000 0.00059 0.00059 3.12736 A5 3.14096 0.00000 0.00000 0.00002 0.00002 3.14098 A6 3.14077 0.00000 0.00000 -0.00001 -0.00001 3.14076 A7 3.14092 -0.00001 0.00000 -0.00007 -0.00007 3.14085 A8 1.54788 0.00003 0.00000 0.00017 0.00017 1.54805 A9 2.10026 0.00002 0.00000 0.00004 0.00004 2.10030 A10 2.04659 0.00000 0.00000 -0.00132 -0.00132 2.04527 A11 2.04794 0.00000 0.00000 0.00135 0.00135 2.04929 A12 1.54801 0.00003 0.00000 0.00005 0.00005 1.54805 A13 2.10004 0.00001 0.00000 0.00029 0.00029 2.10033 A14 2.05106 0.00000 0.00000 -0.00175 -0.00175 2.04931 A15 2.04370 0.00000 0.00000 0.00152 0.00152 2.04521 D1 -3.13545 0.00000 0.00000 -0.00141 -0.00141 -3.13686 D2 3.14159 -0.00002 0.00000 0.00001 0.00001 3.14160 D3 -3.13391 0.00000 0.00000 -0.00721 -0.00721 -3.14111 D4 0.03602 0.00000 0.00000 -0.08846 -0.08846 -0.05243 D5 0.00437 0.00000 0.00000 -0.06282 -0.06282 -0.05845 D6 0.02990 0.00000 0.00000 -0.02331 -0.02331 0.00659 D7 -1.53516 0.00001 0.00000 -0.08919 -0.08919 -1.62435 D8 -3.13665 0.00000 0.00000 0.01303 0.01303 -3.12363 D9 -1.02398 0.00001 0.00000 0.01153 0.01153 -1.01245 D10 1.03215 0.00002 0.00000 0.01158 0.01158 1.04373 D11 1.60887 0.00000 0.00000 -0.08935 -0.08935 1.51952 D12 3.10751 0.00001 0.00000 0.01571 0.01571 3.12323 D13 -1.05803 0.00000 0.00000 0.01396 0.01396 -1.04407 D14 0.99835 0.00001 0.00000 0.01374 0.01374 1.01208 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.089351 0.001800 NO RMS Displacement 0.025553 0.001200 NO Predicted change in Energy=-4.167255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|1||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Trans Optmisation new geometry IR||0,1|Mo|C,1,B1|O,2,B2,1,A1|C,1,B3,2,A2,3, D1,0|C,1,B4,4,A3,2,D2,0|O,5,B5,1,A4,4,D3,0|O,4,B6,1,A5,2,D4,0|C,1,B7,4 ,A6,7,D5,0|O,8,B8,1,A7,4,D6,0|P,1,B9,4,A8,7,D7,0|Cl,10,B10,1,A9,4,D8,0 |Cl,10,B11,1,A10,4,D9,0|Cl,10,B12,1,A11,4,D10,0|P,1,B13,4,A12,7,D11,0| Cl,14,B14,1,A13,4,D12,0|Cl,14,B15,1,A14,4,D13,0|Cl,14,B16,1,A15,4,D14, 0||B1=2.06039828|B2=1.17264254|B3=2.05991037|B4=2.06042201|B5=1.172702 46|B6=1.17332934|B7=2.0599364|B8=1.17221677|B9=2.44496463|B10=2.240376 08|B11=2.24137808|B12=2.24137998|B13=2.44494856|B14=2.24037773|B15=2.2 412442|B16=2.24152231|A1=179.14421476|A2=90.48948328|A3=90.52917894|A4 =179.15076936|A5=179.96384664|A6=179.95272091|A7=179.96147331|A8=88.68 67701|A9=120.33626915|A10=117.26076073|A11=117.33823342|A12=88.6942873 9|A13=120.323426|A14=117.51722978|A15=117.09532801|D1=-179.64791584|D2 =180.|D3=-179.55960719|D4=2.06406558|D5=0.25022826|D6=1.71298169|D7=-8 7.95822478|D8=-179.71695452|D9=-58.66996619|D10=59.13781899|D11=92.181 66411|D12=178.04737556|D13=-60.62038446|D14=57.20098713||Version=IA32W -G03RevE.01|State=1-A|HF=-623.5760303|RMSD=3.740e-010|RMSF=7.825e-006| ZeroPoint=0.0422988|Thermal=0.0665252|Dipole=0.1191238,-0.0006518,0.00 75347|DipoleDeriv=-2.377788,-0.0046411,0.0011182,-0.0044514,-3.131959, -0.0028823,0.001,0.0004664,-2.3582495,0.3561601,0.0005446,0.028691,0.0 007941,0.4533736,-0.0003745,0.0968897,0.0006216,2.5933955,-0.1732911,- 0.0000604,-0.0383183,-0.0001744,-0.1897981,-0.0001333,-0.0657789,-0.00 03786,-1.8115982,2.6491577,-0.0138005,0.014282,-0.0138081,0.4063839,0. 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File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 15:27:09 2011.