Entering Link 1 = C:\G03W\l1.exe PID= 3328. 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. ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Cis optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 O 1 B5 3 A4 4 D3 0 O 4 B6 1 A5 3 D4 0 O 1 B7 3 A6 4 D5 0 O 1 B8 3 A7 4 D6 0 P 1 B9 3 A8 4 D7 0 P 2 B10 1 A9 3 D8 0 Cl 11 B11 2 A10 1 D9 0 Cl 11 B12 2 A11 1 D10 0 Cl 11 B13 2 A12 1 D11 0 Cl 10 B14 1 A13 3 D12 0 Cl 10 B15 1 A14 3 D13 0 Cl 10 B16 1 A15 3 D14 0 Variables: B1 2.06 B2 2.06 B3 2.06 B4 2.06 B5 3.1754 B6 3.78507 B7 3.1754 B8 3.1754 B9 2.39 B10 3.15527 B11 2.09 B12 2.09 B13 2.09 B14 2.09 B15 2.09 B16 2.09 A1 90. A2 90. A3 90. A4 90. A5 57.02703 A6 90. A7 90. A8 90. A9 49.24114 A10 124.06643 A11 68.71234 A12 124.08073 A13 109.4712 A14 109.4712 A15 109.47123 D1 90. D2 180. D3 0. D4 0. D5 -90. D6 180. D7 90. D8 180. D9 -80.31739 D10 179.98876 D11 80.29896 D12 59.98889 D13 179.98891 D14 -60.0111 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,3) 2.06 estimate D2E/DX2 ! ! R3 R(1,4) 2.06 estimate D2E/DX2 ! ! R4 R(1,5) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.39 estimate D2E/DX2 ! ! R6 R(1,11) 2.39 estimate D2E/DX2 ! ! R7 R(2,8) 1.1154 estimate D2E/DX2 ! ! R8 R(3,7) 1.1154 estimate D2E/DX2 ! ! R9 R(4,6) 1.1154 estimate D2E/DX2 ! ! R10 R(5,9) 1.1154 estimate D2E/DX2 ! ! R11 R(10,15) 2.09 estimate D2E/DX2 ! ! R12 R(10,16) 2.09 estimate D2E/DX2 ! ! R13 R(10,17) 2.09 estimate D2E/DX2 ! ! R14 R(11,12) 2.09 estimate D2E/DX2 ! ! R15 R(11,13) 2.09 estimate D2E/DX2 ! ! R16 R(11,14) 2.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,10) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,11) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,11) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,15) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,16) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,17) 109.4712 estimate D2E/DX2 ! ! A16 A(15,10,16) 109.4712 estimate D2E/DX2 ! ! A17 A(15,10,17) 109.4712 estimate D2E/DX2 ! ! A18 A(16,10,17) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A25 L(1,2,8,11,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,7,10,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,6,10,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,9,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(2,1,10,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(3,1,11,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(4,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,2,8,11,-2) 180.0 estimate D2E/DX2 ! ! A33 L(1,3,7,10,-2) 180.0 estimate D2E/DX2 ! ! A34 L(1,4,6,10,-2) 180.0 estimate D2E/DX2 ! ! A35 L(1,5,9,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,1,10,15) 59.9889 estimate D2E/DX2 ! ! D2 D(3,1,10,16) 179.9889 estimate D2E/DX2 ! ! D3 D(3,1,10,17) -60.0111 estimate D2E/DX2 ! ! D4 D(4,1,10,15) 149.9889 estimate D2E/DX2 ! ! D5 D(4,1,10,16) -90.0111 estimate D2E/DX2 ! ! D6 D(4,1,10,17) 29.9889 estimate D2E/DX2 ! ! D7 D(5,1,10,15) -30.0111 estimate D2E/DX2 ! ! D8 D(5,1,10,16) 89.9889 estimate D2E/DX2 ! ! D9 D(5,1,10,17) -150.0111 estimate D2E/DX2 ! ! D10 D(11,1,10,15) -120.0111 estimate D2E/DX2 ! ! D11 D(11,1,10,16) -0.0111 estimate D2E/DX2 ! ! D12 D(11,1,10,17) 119.9889 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 119.9889 estimate D2E/DX2 ! ! D14 D(2,1,11,13) -0.0111 estimate D2E/DX2 ! ! D15 D(2,1,11,14) -120.0111 estimate D2E/DX2 ! ! D16 D(4,1,11,12) 29.9889 estimate D2E/DX2 ! ! D17 D(4,1,11,13) -90.0111 estimate D2E/DX2 ! ! D18 D(4,1,11,14) 149.9889 estimate D2E/DX2 ! ! D19 D(5,1,11,12) -150.0111 estimate D2E/DX2 ! ! D20 D(5,1,11,13) 89.9889 estimate D2E/DX2 ! ! D21 D(5,1,11,14) -30.0111 estimate D2E/DX2 ! ! D22 D(10,1,11,12) -60.0111 estimate D2E/DX2 ! ! D23 D(10,1,11,13) 179.9889 estimate D2E/DX2 ! ! D24 D(10,1,11,14) 59.9889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 85 maximum allowed number of steps= 102. 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 2.060000 3 6 0 2.060000 0.000000 0.000000 4 6 0 0.000000 2.060000 0.000000 5 6 0 0.000000 -2.060000 0.000000 6 8 0 0.000000 3.175400 0.000000 7 8 0 3.175400 0.000000 0.000000 8 8 0 0.000000 0.000000 3.175400 9 8 0 0.000000 -3.175400 0.000000 10 15 0 0.000000 0.000000 -2.390000 11 15 0 -2.390000 0.000000 0.000000 12 17 0 -3.086666 1.706669 -0.984905 13 17 0 -3.086666 -0.000382 1.970471 14 17 0 -3.086667 -1.706287 -0.985566 15 17 0 0.985566 -1.706287 -3.086667 16 17 0 -1.970471 -0.000381 -3.086667 17 17 0 0.984905 1.706669 -3.086667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 C 2.060000 2.913280 0.000000 4 C 2.060000 2.913280 2.913280 0.000000 5 C 2.060000 2.913280 2.913280 4.120000 0.000000 6 O 3.175400 3.785071 3.785071 1.115400 5.235400 7 O 3.175400 3.785071 1.115400 3.785071 3.785071 8 O 3.175400 1.115400 3.785071 3.785071 3.785071 9 O 3.175400 3.785071 3.785071 5.235400 1.115400 10 P 2.390000 4.450000 3.155265 3.155265 3.155265 11 P 2.390000 3.155265 4.450000 3.155265 3.155265 12 Cl 3.662003 4.659579 5.510982 3.259201 4.968434 13 Cl 3.662003 3.087964 5.510982 4.201837 4.201463 14 Cl 3.662003 4.659871 5.510983 4.968276 3.259443 15 Cl 3.662003 5.510983 3.686914 4.968276 3.259442 16 Cl 3.662003 5.510983 5.076633 4.201838 4.201463 17 Cl 3.662003 5.510983 3.687283 3.259201 4.968435 6 7 8 9 10 6 O 0.000000 7 O 4.490694 0.000000 8 O 4.490694 4.490694 0.000000 9 O 6.350800 4.490694 4.490694 0.000000 10 P 3.974326 3.974326 5.565400 3.974326 0.000000 11 P 3.974326 5.565400 3.974326 3.974326 3.379970 12 Cl 3.557347 6.564772 5.454206 5.859364 3.796645 13 Cl 4.847252 6.564772 3.313512 4.846752 5.342398 14 Cl 5.859157 6.564773 5.454591 3.557688 3.796230 15 Cl 5.859157 4.151421 6.564772 3.557688 2.090000 16 Cl 4.847252 6.000625 6.564772 4.846752 2.090000 17 Cl 3.557347 4.151927 6.564772 5.859364 2.090000 11 12 13 14 15 11 P 0.000000 12 Cl 2.090000 0.000000 13 Cl 2.090000 3.412956 0.000000 14 Cl 2.090000 3.412956 3.412956 0.000000 15 Cl 4.881944 5.713908 6.713258 4.582326 0.000000 16 Cl 3.115047 2.928705 5.178854 2.927564 3.412956 17 Cl 4.881620 4.582040 6.713148 5.713194 3.412956 16 17 16 Cl 0.000000 17 Cl 3.412956 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 0.000000 0.956173 0.000000 2 6 0 1.456641 2.412813 0.000000 3 6 0 -1.456639 2.412813 0.000000 4 6 0 0.000000 0.956173 2.060000 5 6 0 0.000000 0.956173 -2.060000 6 8 0 0.000000 0.956173 3.175400 7 8 0 -2.245346 3.201520 0.000000 8 8 0 2.245348 3.201520 0.000000 9 8 0 0.000000 0.956173 -3.175400 10 15 0 -1.689985 -0.733812 0.000000 11 15 0 1.689985 -0.733812 0.000000 12 17 0 1.486169 -1.922863 1.706669 13 17 0 3.575936 0.166903 -0.000382 14 17 0 1.485703 -1.923331 -1.706287 15 17 0 -2.879503 -0.529529 -1.706287 16 17 0 -0.789270 -2.619763 -0.000382 17 17 0 -2.879036 -0.529997 1.706668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2536277 0.2084879 0.1835633 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1050.1592395116 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. 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= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5241. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.206021355 A.U. after 17 cycles Convg = 0.8722D-08 -V/T = 2.2302 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12592 -19.12497 -19.12207 -19.12204 -10.16189 Alpha occ. eigenvalues -- -10.16152 -10.15297 -10.15294 -2.40646 -1.44260 Alpha occ. eigenvalues -- -1.44253 -1.43779 -1.18503 -1.18471 -1.18056 Alpha occ. eigenvalues -- -1.18048 -0.94437 -0.93204 -0.87431 -0.86628 Alpha occ. eigenvalues -- -0.86473 -0.86072 -0.65610 -0.64842 -0.55056 Alpha occ. eigenvalues -- -0.53224 -0.53130 -0.52423 -0.48963 -0.48077 Alpha occ. eigenvalues -- -0.48059 -0.47877 -0.47614 -0.46394 -0.46353 Alpha occ. eigenvalues -- -0.46016 -0.45760 -0.45383 -0.45032 -0.44870 Alpha occ. eigenvalues -- -0.44733 -0.44020 -0.42967 -0.40568 -0.40227 Alpha occ. eigenvalues -- -0.39532 -0.38656 -0.38060 -0.37270 -0.36993 Alpha occ. eigenvalues -- -0.36281 -0.36061 -0.35619 -0.34870 -0.33149 Alpha occ. eigenvalues -- -0.32700 -0.31699 -0.31018 -0.20613 -0.20214 Alpha occ. eigenvalues -- -0.20187 Alpha virt. eigenvalues -- -0.10436 -0.10312 -0.03754 -0.03111 -0.02221 Alpha virt. eigenvalues -- -0.01942 0.01467 0.01615 0.03230 0.04197 Alpha virt. eigenvalues -- 0.04910 0.07004 0.08712 0.09630 0.12627 Alpha virt. eigenvalues -- 0.14449 0.15511 0.20692 0.25506 0.48780 Alpha virt. eigenvalues -- 0.69098 0.70814 0.73067 0.74479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.340852 0.287614 0.288187 0.275683 0.275685 -0.015075 2 C 0.287614 4.918153 -0.000592 -0.000644 -0.000644 -0.000109 3 C 0.288187 -0.000592 4.915633 -0.000484 -0.000484 -0.000107 4 C 0.275683 -0.000644 -0.000484 4.946518 -0.000610 0.551140 5 C 0.275685 -0.000644 -0.000484 -0.000610 4.946516 0.000000 6 O -0.015075 -0.000109 -0.000107 0.551140 0.000000 7.546733 7 O -0.015820 -0.000105 0.550372 -0.000109 -0.000109 0.000000 8 O -0.015826 0.551819 -0.000106 -0.000107 -0.000107 0.000000 9 O -0.015075 -0.000109 -0.000107 0.000000 0.551138 0.000000 10 P 0.054939 -0.002747 0.001506 0.000836 0.000836 -0.000988 11 P 0.053131 -0.000031 -0.002722 0.000266 0.000267 -0.000993 12 Cl -0.053196 0.000037 0.000007 -0.005348 0.000046 -0.000119 13 Cl -0.060725 -0.008135 0.000007 -0.000169 -0.000170 0.000005 14 Cl -0.053192 0.000037 0.000007 0.000046 -0.005344 0.000000 15 Cl -0.058991 0.000007 -0.001540 0.000049 -0.005403 0.000000 16 Cl -0.051106 0.000008 0.000037 -0.000153 -0.000153 0.000005 17 Cl -0.058992 0.000007 -0.001538 -0.005407 0.000049 -0.000114 7 8 9 10 11 12 1 Mo -0.015820 -0.015826 -0.015075 0.054939 0.053131 -0.053196 2 C -0.000105 0.551819 -0.000109 -0.002747 -0.000031 0.000037 3 C 0.550372 -0.000106 -0.000107 0.001506 -0.002722 0.000007 4 C -0.000109 -0.000107 0.000000 0.000836 0.000266 -0.005348 5 C -0.000109 -0.000107 0.551138 0.000836 0.000267 0.000046 6 O 0.000000 0.000000 0.000000 -0.000988 -0.000993 -0.000119 7 O 7.550658 0.000000 0.000000 -0.000937 0.000012 0.000000 8 O 0.000000 7.548250 0.000000 0.000012 -0.000917 0.000000 9 O 0.000000 0.000000 7.546738 -0.000988 -0.000993 0.000000 10 P -0.000937 0.000012 -0.000988 4.270666 -0.005928 -0.006602 11 P 0.000012 -0.000917 -0.000993 -0.005928 4.277777 0.124954 12 Cl 0.000000 0.000000 0.000000 -0.006602 0.124954 7.220147 13 Cl 0.000000 -0.000996 0.000005 0.000398 0.135734 -0.025000 14 Cl 0.000000 0.000000 -0.000119 -0.006609 0.124966 -0.025755 15 Cl 0.000061 0.000000 -0.000114 0.120963 0.000517 -0.000008 16 Cl 0.000000 0.000000 0.000005 0.132270 -0.037001 -0.043312 17 Cl 0.000061 0.000000 0.000000 0.120959 0.000516 0.000037 13 14 15 16 17 1 Mo -0.060725 -0.053192 -0.058991 -0.051106 -0.058992 2 C -0.008135 0.000037 0.000007 0.000008 0.000007 3 C 0.000007 0.000007 -0.001540 0.000037 -0.001538 4 C -0.000169 0.000046 0.000049 -0.000153 -0.005407 5 C -0.000170 -0.005344 -0.005403 -0.000153 0.000049 6 O 0.000005 0.000000 0.000000 0.000005 -0.000114 7 O 0.000000 0.000000 0.000061 0.000000 0.000061 8 O -0.000996 0.000000 0.000000 0.000000 0.000000 9 O 0.000005 -0.000119 -0.000114 0.000005 0.000000 10 P 0.000398 -0.006609 0.120963 0.132270 0.120959 11 P 0.135734 0.124966 0.000517 -0.037001 0.000516 12 Cl -0.025000 -0.025755 -0.000008 -0.043312 0.000037 13 Cl 7.175013 -0.025000 0.000000 0.000050 0.000000 14 Cl -0.025000 7.220283 0.000037 -0.043485 -0.000008 15 Cl 0.000000 0.000037 7.192127 -0.026109 -0.025648 16 Cl 0.000050 -0.043485 -0.026109 7.271624 -0.026111 17 Cl 0.000000 -0.000008 -0.025648 -0.026111 7.192137 Mulliken atomic charges: 1 1 Mo -0.178096 2 C 0.255434 3 C 0.251924 4 C 0.238492 5 C 0.238487 6 O -0.080378 7 O -0.084087 8 O -0.082023 9 O -0.080382 10 P 0.321415 11 P 0.330446 12 Cl -0.185888 13 Cl -0.191017 14 Cl -0.185863 15 Cl -0.195947 16 Cl -0.176570 17 Cl -0.195947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.178096 2 C 0.255434 3 C 0.251924 4 C 0.238492 5 C 0.238487 6 O -0.080378 7 O -0.084087 8 O -0.082023 9 O -0.080382 10 P 0.321415 11 P 0.330446 12 Cl -0.185888 13 Cl -0.191017 14 Cl -0.185863 15 Cl -0.195947 16 Cl -0.176570 17 Cl -0.195947 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4123.4918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2118 Y= 3.2538 Z= -0.0001 Tot= 3.2606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8752 YY= -162.4206 ZZ= -165.2164 XY= -0.2371 XZ= 0.0005 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7045 YY= 3.7501 ZZ= 0.9543 XY= -0.2371 XZ= 0.0005 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0701 YYY= 66.9411 ZZZ= -0.0027 XYY= -0.5821 XXY= 17.7243 XXZ= 0.0027 XZZ= 4.2770 YZZ= 26.1067 YYZ= -0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3729.5971 YYYY= -2543.5799 ZZZZ= -1900.4120 XXXY= -9.9013 XXXZ= 0.0026 YYYX= -0.9126 YYYZ= 0.0017 ZZZX= 0.0026 ZZZY= 0.0053 XXYY= -1029.9854 XXZZ= -934.2375 YYZZ= -728.6216 XXYZ= 0.0042 YYXZ= 0.0014 ZZXY= 5.3042 N-N= 1.050159239512D+03 E-N=-3.486829696095D+03 KE= 5.017100255850D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5241. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.032913357 -0.000001919 0.031793979 2 6 0.003031304 0.000000646 -0.222453377 3 6 -0.224862307 0.000000534 -0.000419256 4 6 0.000535779 -0.214770417 0.001350099 5 6 0.000533260 0.214773944 0.001347836 6 8 0.001270217 0.226646467 0.001571346 7 8 0.228419407 -0.000000066 0.001123758 8 8 0.002272080 0.000000124 0.226609596 9 8 0.001270065 -0.226648947 0.001570555 10 15 -0.005409222 0.000000686 0.142409952 11 15 0.140848240 -0.000003110 0.012011324 12 17 -0.071360887 0.105647949 -0.039637559 13 17 -0.063872186 -0.000021455 0.105643575 14 17 -0.071394367 -0.105670584 -0.039606993 15 17 0.056719683 -0.095356667 -0.062727099 16 17 -0.087599251 0.000023901 -0.097857537 17 17 0.056684831 0.095378914 -0.062730200 ------------------------------------------------------------------- Cartesian Forces: Max 0.228419407 RMS 0.103053411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.228420164 RMS 0.075217994 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.07307 0.07307 0.07307 Eigenvalues --- 0.07307 0.10138 0.12543 0.12543 0.14384 Eigenvalues --- 0.14384 0.14384 0.14384 0.14384 0.15471 Eigenvalues --- 0.15471 0.15471 0.15471 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26033 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 1.62060 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26495413D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.13551378 RMS(Int)= 0.00486992 Iteration 2 RMS(Cart)= 0.01382003 RMS(Int)= 0.00039371 Iteration 3 RMS(Cart)= 0.00008767 RMS(Int)= 0.00038985 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.00415 0.00000 0.00292 0.00292 3.89576 R2 3.89284 0.00356 0.00000 0.00250 0.00250 3.89534 R3 3.89284 0.01188 0.00000 0.00836 0.00836 3.90119 R4 3.89284 0.01188 0.00000 0.00836 0.00836 3.90119 R5 4.51645 0.08091 0.00000 0.05996 0.05996 4.57641 R6 4.51645 0.06578 0.00000 0.04875 0.04875 4.56519 R7 2.10780 0.22661 0.00000 0.04528 0.04528 2.15308 R8 2.10780 0.22842 0.00000 0.04564 0.04564 2.15344 R9 2.10780 0.22665 0.00000 0.04529 0.04529 2.15309 R10 2.10780 0.22665 0.00000 0.04529 0.04529 2.15309 R11 3.94953 0.12550 0.00000 0.07474 0.07474 4.02427 R12 3.94953 0.11521 0.00000 0.06862 0.06862 4.01814 R13 3.94953 0.12551 0.00000 0.07475 0.07475 4.02427 R14 3.94953 0.12873 0.00000 0.07667 0.07667 4.02620 R15 3.94953 0.12090 0.00000 0.07200 0.07200 4.02153 R16 3.94953 0.12874 0.00000 0.07667 0.07667 4.02620 A1 1.57080 -0.07309 0.00000 -0.04419 -0.04419 1.52660 A2 1.57080 -0.00294 0.00000 -0.00227 -0.00227 1.56853 A3 1.57080 -0.00293 0.00000 -0.00227 -0.00227 1.56853 A4 1.57080 -0.04759 0.00000 -0.02878 -0.02878 1.54202 A5 1.57080 -0.00139 0.00000 -0.00100 -0.00101 1.56979 A6 1.57080 -0.00139 0.00000 -0.00099 -0.00101 1.56979 A7 1.57080 -0.06804 0.00000 -0.04114 -0.04114 1.52966 A8 1.57080 0.00289 0.00000 0.00224 0.00215 1.57295 A9 1.57080 0.00141 0.00000 0.00101 0.00086 1.57166 A10 1.57080 0.00297 0.00000 0.00230 0.00221 1.57301 A11 1.57080 0.00136 0.00000 0.00098 0.00082 1.57162 A12 1.57080 0.18872 0.00000 0.11411 0.11411 1.68491 A13 1.91063 0.02424 0.00000 0.01393 0.01324 1.92387 A14 1.91063 0.16359 0.00000 0.10036 0.09890 2.00953 A15 1.91063 0.02423 0.00000 0.01392 0.01323 1.92386 A16 1.91063 -0.08543 0.00000 -0.05020 -0.05157 1.85907 A17 1.91063 -0.04115 0.00000 -0.02778 -0.02759 1.88304 A18 1.91063 -0.08547 0.00000 -0.05023 -0.05159 1.85904 A19 1.91063 0.06604 0.00000 0.04088 0.04003 1.95067 A20 1.91063 0.03644 0.00000 0.02014 0.01990 1.93053 A21 1.91063 0.06613 0.00000 0.04093 0.04009 1.95072 A22 1.91063 -0.06226 0.00000 -0.03953 -0.03976 1.87088 A23 1.91063 -0.04402 0.00000 -0.02284 -0.02416 1.88648 A24 1.91063 -0.06233 0.00000 -0.03958 -0.03981 1.87083 A25 3.14159 0.00480 0.00000 0.00290 0.00290 3.14450 A26 3.14159 0.00235 0.00000 0.00142 0.00142 3.14302 A27 3.14159 0.00331 0.00000 0.00200 0.00200 3.14359 A28 3.14159 0.00331 0.00000 0.00200 0.00200 3.14359 A29 3.14159 0.00004 0.00000 0.00003 0.00003 3.14162 A30 3.14159 0.00002 0.00000 0.00002 0.00002 3.14161 A31 3.14159 0.00277 0.00000 0.00199 0.00181 3.14341 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A34 3.14159 0.00203 0.00000 0.00123 0.00123 3.14282 A35 3.14159 -0.00203 0.00000 -0.00123 -0.00123 3.14037 D1 1.04700 -0.01036 0.00000 -0.00848 -0.00878 1.03822 D2 3.14140 0.00002 0.00000 0.00002 0.00002 3.14142 D3 -1.04739 0.01036 0.00000 0.00849 0.00878 -1.03861 D4 2.61780 -0.01175 0.00000 -0.00948 -0.00988 2.60792 D5 -1.57099 -0.00136 0.00000 -0.00097 -0.00107 -1.57206 D6 0.52341 0.00897 0.00000 0.00749 0.00769 0.53109 D7 -0.52379 -0.00898 0.00000 -0.00749 -0.00768 -0.53148 D8 1.57060 0.00141 0.00000 0.00102 0.00112 1.57172 D9 -2.61819 0.01175 0.00000 0.00948 0.00988 -2.60831 D10 -2.09459 -0.01034 0.00000 -0.00847 -0.00876 -2.10335 D11 -0.00019 0.00005 0.00000 0.00004 0.00004 -0.00015 D12 2.09420 0.01038 0.00000 0.00850 0.00880 2.10300 D13 2.09420 -0.01349 0.00000 -0.01104 -0.01125 2.08295 D14 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D15 -2.09459 0.01353 0.00000 0.01108 0.01129 -2.08330 D16 0.52341 -0.01056 0.00000 -0.00877 -0.00896 0.51445 D17 -1.57099 0.00294 0.00000 0.00228 0.00230 -1.56869 D18 2.61780 0.01647 0.00000 0.01336 0.01359 2.63139 D19 -2.61819 -0.01642 0.00000 -0.01332 -0.01355 -2.63173 D20 1.57060 -0.00293 0.00000 -0.00227 -0.00229 1.56832 D21 -0.52379 0.01060 0.00000 0.00881 0.00900 -0.51479 D22 -1.04739 -0.01345 0.00000 -0.01101 -0.01122 -1.05862 D23 3.14140 0.00004 0.00000 0.00004 0.00004 3.14143 D24 1.04700 0.01357 0.00000 0.01111 0.01132 1.05833 Item Value Threshold Converged? Maximum Force 0.228420 0.002500 NO RMS Force 0.075218 0.001667 NO Maximum Displacement 0.697415 0.010000 NO RMS Displacement 0.147704 0.006667 NO Predicted change in Energy=-1.579450D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038354 -0.000010 -0.029189 2 6 0 0.023259 0.000018 2.031438 3 6 0 2.022760 -0.000020 0.000289 4 6 0 -0.036329 2.064407 -0.024589 5 6 0 -0.036354 -2.064426 -0.024536 6 8 0 -0.034278 3.203760 -0.019713 7 8 0 3.162172 -0.000025 0.018207 8 8 0 0.060619 0.000033 3.170186 9 8 0 -0.034318 -3.203779 -0.019633 10 15 0 0.095839 0.000030 -2.447198 11 15 0 -2.449994 -0.000039 0.112461 12 17 0 -3.295530 1.724745 -0.809236 13 17 0 -3.081065 -0.000393 2.144839 14 17 0 -3.295626 -1.724497 -0.809762 15 17 0 1.149660 -1.721411 -3.126240 16 17 0 -1.776077 -0.000273 -3.455723 17 17 0 1.149017 1.721880 -3.126203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.061547 0.000000 3 C 2.061325 2.850188 0.000000 4 C 2.064423 2.914189 2.915875 0.000000 5 C 2.064422 2.914191 2.915878 4.128833 0.000000 6 O 3.203786 3.804536 3.807363 1.139365 5.268188 7 O 3.200877 3.729058 1.139552 3.807114 3.807118 8 O 3.200905 1.139361 3.728035 3.804947 3.804950 9 O 3.203786 3.804539 3.807367 5.268189 1.139365 10 P 2.421730 4.479224 3.115000 3.185618 3.185710 11 P 2.415796 3.130408 4.474161 3.179072 3.179012 12 Cl 3.767286 4.696644 5.649279 3.369485 5.059228 13 Cl 3.739584 3.106394 5.536075 4.270859 4.270443 14 Cl 3.767356 4.696953 5.649358 5.059181 3.369716 15 Cl 3.737155 5.552813 3.674327 5.035795 3.338391 16 Cl 3.841981 5.774647 5.135678 4.366041 4.365823 17 Cl 3.737145 5.552783 3.674686 3.338021 5.036026 6 7 8 9 10 6 O 0.000000 7 O 4.525812 0.000000 8 O 4.521983 4.422059 0.000000 9 O 6.407539 4.525817 4.521987 0.000000 10 P 4.021629 3.934542 5.617495 4.021742 0.000000 11 P 4.014658 5.612957 3.956369 4.014584 3.610141 12 Cl 3.666959 6.735087 5.483991 5.962325 4.142335 13 Cl 4.922884 6.595496 3.304771 4.922325 5.583863 14 Cl 5.962238 6.735168 5.484375 3.667248 4.142128 15 Cl 5.942182 4.111073 6.617731 3.640086 2.129553 16 Cl 5.010574 6.037756 6.875763 5.010279 2.126310 17 Cl 3.639565 4.111577 6.617695 5.942489 2.129553 11 12 13 14 15 11 P 0.000000 12 Cl 2.130571 0.000000 13 Cl 2.128101 3.427631 0.000000 14 Cl 2.130574 3.449242 3.427570 0.000000 15 Cl 5.139048 6.083109 6.974612 5.012649 0.000000 16 Cl 3.631267 3.505469 5.750590 3.504724 3.410398 17 Cl 5.138758 5.012219 6.974504 6.082620 3.443291 16 17 16 Cl 0.000000 17 Cl 3.410362 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 0.016933 0.907163 0.000000 2 6 0 1.448321 2.390775 0.000095 3 6 0 -1.401842 2.402535 -0.000044 4 6 0 0.018736 0.911803 2.064417 5 6 0 0.018940 0.911867 -2.064416 6 8 0 0.020751 0.916664 3.203770 7 8 0 -2.185000 3.230330 -0.000069 8 8 0 2.237025 3.213022 0.000148 9 8 0 0.021066 0.916761 -3.203768 10 15 0 -1.806959 -0.686009 -0.000042 11 15 0 1.803027 -0.719472 0.000017 12 17 0 1.734149 -1.968377 1.724785 13 17 0 3.698103 0.248774 -0.000258 14 17 0 1.733963 -1.968777 -1.724457 15 17 0 -3.028954 -0.406324 -1.721525 16 17 0 -1.220887 -2.729954 -0.000347 17 17 0 -3.028602 -0.406796 1.721766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2502891 0.1917792 0.1705922 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1031.0111595739 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= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5202. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.332363856 A.U. after 13 cycles Convg = 0.7637D-08 -V/T = 2.2321 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5202. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.029661287 -0.000002268 0.027678058 2 6 -0.004715660 -0.000002137 -0.143442061 3 6 -0.144785662 0.000001912 -0.005549976 4 6 -0.000700135 -0.135002436 -0.000828420 5 6 -0.000697650 0.135004159 -0.000836096 6 8 0.001306490 0.145461509 0.001955776 7 8 0.146752298 -0.000001141 0.004527035 8 8 0.008139516 0.000002487 0.145473249 9 8 0.001304594 -0.145462731 0.001958764 10 15 -0.019261789 -0.000005480 0.127332295 11 15 0.123640560 0.000000351 -0.012286652 12 17 -0.056363904 0.076079657 -0.037294741 13 17 -0.048199348 -0.000015307 0.088362293 14 17 -0.056365791 -0.076066109 -0.037311229 15 17 0.049401718 -0.075113045 -0.047430686 16 17 -0.078491588 -0.000010389 -0.064876066 17 17 0.049375063 0.075130966 -0.047431543 ------------------------------------------------------------------- Cartesian Forces: Max 0.146752298 RMS 0.071222599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.146806023 RMS 0.046640615 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.00D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41447. Iteration 1 RMS(Cart)= 0.18554783 RMS(Int)= 0.00892571 Iteration 2 RMS(Cart)= 0.02765534 RMS(Int)= 0.00116500 Iteration 3 RMS(Cart)= 0.00034453 RMS(Int)= 0.00114267 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00114267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89576 0.00213 0.00414 0.00000 0.00414 3.89990 R2 3.89534 0.00195 0.00354 0.00000 0.00354 3.89888 R3 3.90119 0.01046 0.01182 0.00000 0.01182 3.91302 R4 3.90119 0.01046 0.01182 0.00000 0.01182 3.91301 R5 4.57641 0.03242 0.08481 0.00000 0.08481 4.66122 R6 4.56519 0.03731 0.06895 0.00000 0.06895 4.63415 R7 2.15308 0.14566 0.06405 0.00000 0.06405 2.21713 R8 2.15344 0.14681 0.06456 0.00000 0.06456 2.21800 R9 2.15309 0.14547 0.06406 0.00000 0.06406 2.21714 R10 2.15309 0.14547 0.06406 0.00000 0.06406 2.21715 R11 4.02427 0.10029 0.10572 0.00000 0.10572 4.13000 R12 4.01814 0.09988 0.09705 0.00000 0.09705 4.11520 R13 4.02427 0.10029 0.10573 0.00000 0.10573 4.13000 R14 4.02620 0.10009 0.10844 0.00000 0.10844 4.13464 R15 4.02153 0.09868 0.10184 0.00000 0.10184 4.12337 R16 4.02620 0.10009 0.10845 0.00000 0.10845 4.13465 A1 1.52660 -0.00893 -0.06251 0.00000 -0.06250 1.46410 A2 1.56853 -0.00143 -0.00321 0.00000 -0.00319 1.56534 A3 1.56853 -0.00143 -0.00321 0.00000 -0.00318 1.56534 A4 1.54202 0.01147 -0.04070 0.00000 -0.04071 1.50131 A5 1.56979 -0.00063 -0.00143 0.00000 -0.00147 1.56832 A6 1.56979 -0.00063 -0.00142 0.00000 -0.00146 1.56833 A7 1.52966 -0.00832 -0.05819 0.00000 -0.05819 1.47147 A8 1.57295 0.00136 0.00305 0.00000 0.00272 1.57567 A9 1.57166 0.00053 0.00122 0.00000 0.00071 1.57237 A10 1.57301 0.00136 0.00313 0.00000 0.00281 1.57582 A11 1.57162 0.00053 0.00116 0.00000 0.00065 1.57227 A12 1.68491 0.00578 0.16140 0.00000 0.16140 1.84630 A13 1.92387 0.02840 0.01872 0.00000 0.01660 1.94047 A14 2.00953 0.04060 0.13989 0.00000 0.13556 2.14509 A15 1.92386 0.02841 0.01871 0.00000 0.01660 1.94046 A16 1.85907 -0.03654 -0.07294 0.00000 -0.07668 1.78238 A17 1.88304 -0.03257 -0.03903 0.00000 -0.03820 1.84484 A18 1.85904 -0.03654 -0.07298 0.00000 -0.07672 1.78232 A19 1.95067 0.03377 0.05663 0.00000 0.05391 2.00458 A20 1.93053 0.03848 0.02815 0.00000 0.02758 1.95811 A21 1.95072 0.03377 0.05670 0.00000 0.05398 2.00471 A22 1.87088 -0.03882 -0.05624 0.00000 -0.05674 1.81414 A23 1.88648 -0.03558 -0.03417 0.00000 -0.03815 1.84833 A24 1.87083 -0.03882 -0.05631 0.00000 -0.05681 1.81402 A25 3.14450 0.00726 0.00411 0.00000 0.00411 3.14861 A26 3.14302 0.00476 0.00201 0.00000 0.00201 3.14503 A27 3.14359 0.00274 0.00283 0.00000 0.00283 3.14643 A28 3.14359 0.00274 0.00283 0.00000 0.00283 3.14642 A29 3.14162 0.00000 0.00004 0.00000 0.00004 3.14167 A30 3.14161 0.00000 0.00003 0.00000 0.00003 3.14164 A31 3.14341 0.00109 0.00257 0.00000 0.00199 3.14540 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A34 3.14282 0.00183 0.00174 0.00000 0.00174 3.14456 A35 3.14037 -0.00183 -0.00174 0.00000 -0.00174 3.13863 D1 1.03822 -0.00235 -0.01242 0.00000 -0.01323 1.02500 D2 3.14142 0.00000 0.00003 0.00000 0.00003 3.14146 D3 -1.03861 0.00236 0.01242 0.00000 0.01323 -1.02538 D4 2.60792 -0.00306 -0.01397 0.00000 -0.01511 2.59282 D5 -1.57206 -0.00070 -0.00152 0.00000 -0.00185 -1.57391 D6 0.53109 0.00165 0.01087 0.00000 0.01135 0.54244 D7 -0.53148 -0.00165 -0.01087 0.00000 -0.01134 -0.54282 D8 1.57172 0.00071 0.00158 0.00000 0.00192 1.57364 D9 -2.60831 0.00306 0.01398 0.00000 0.01511 -2.59319 D10 -2.10335 -0.00235 -0.01240 0.00000 -0.01321 -2.11656 D11 -0.00015 0.00000 0.00006 0.00000 0.00005 -0.00010 D12 2.10300 0.00236 0.01245 0.00000 0.01325 2.11625 D13 2.08295 -0.00103 -0.01592 0.00000 -0.01653 2.06641 D14 -0.00019 0.00000 0.00001 0.00000 0.00001 -0.00018 D15 -2.08330 0.00103 0.01597 0.00000 0.01659 -2.06670 D16 0.51445 0.00041 -0.01267 0.00000 -0.01325 0.50119 D17 -1.56869 0.00144 0.00326 0.00000 0.00329 -1.56540 D18 2.63139 0.00247 0.01922 0.00000 0.01987 2.65126 D19 -2.63173 -0.00246 -0.01916 0.00000 -0.01981 -2.65154 D20 1.56832 -0.00144 -0.00323 0.00000 -0.00327 1.56505 D21 -0.51479 -0.00040 0.01273 0.00000 0.01332 -0.50148 D22 -1.05862 -0.00103 -0.01588 0.00000 -0.01650 -1.07511 D23 3.14143 0.00000 0.00005 0.00000 0.00005 3.14148 D24 1.05833 0.00103 0.01602 0.00000 0.01663 1.07496 Item Value Threshold Converged? Maximum Force 0.146806 0.002500 NO RMS Force 0.046641 0.001667 NO Maximum Displacement 0.916324 0.010000 NO RMS Displacement 0.210044 0.006667 NO Predicted change in Energy=-5.021982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.103869 -0.000025 -0.080819 2 6 0 0.046737 0.000040 1.977414 3 6 0 1.958162 -0.000048 -0.011397 4 6 0 -0.099079 2.070620 -0.069910 5 6 0 -0.099148 -2.070668 -0.069777 6 8 0 -0.094495 3.243810 -0.057755 7 8 0 3.131070 -0.000061 0.032126 8 8 0 0.140563 0.000078 3.146909 9 8 0 -0.094604 -3.243859 -0.057551 10 15 0 0.223173 0.000073 -2.525654 11 15 0 -2.531288 -0.000097 0.267512 12 17 0 -3.575743 1.746278 -0.536508 13 17 0 -3.060098 -0.000410 2.384456 14 17 0 -3.575945 -1.746217 -0.536817 15 17 0 1.376371 -1.741692 -3.168148 16 17 0 -1.432155 -0.000104 -3.940621 17 17 0 1.375748 1.742284 -3.168061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.063736 0.000000 3 C 2.063200 2.758427 0.000000 4 C 2.070679 2.915492 2.919474 0.000000 5 C 2.070678 2.915495 2.919487 4.141288 0.000000 6 O 3.243931 3.831958 3.839032 1.173262 5.314494 7 O 3.236911 3.646541 1.173715 3.838228 3.838243 8 O 3.236971 1.173253 3.643977 3.833079 3.833083 9 O 3.243931 3.831963 3.839048 5.314495 1.173263 10 P 2.466612 4.506524 3.054779 3.228265 3.228497 11 P 2.452284 3.093539 4.498106 3.212066 3.211905 12 Cl 3.912944 4.742522 5.826620 3.522798 5.183978 13 Cl 3.849269 3.133385 5.560849 4.368147 4.367660 14 Cl 3.913110 4.742847 5.826793 5.184095 3.522997 15 Cl 3.841369 5.592707 3.651969 5.129303 3.447504 16 Cl 4.081961 6.100021 5.189705 4.587744 4.587763 17 Cl 3.841350 5.592638 3.652321 3.446949 5.129647 6 7 8 9 10 6 O 0.000000 7 O 4.575483 0.000000 8 O 4.565843 4.317987 0.000000 9 O 6.487669 4.575505 4.565851 0.000000 10 P 4.088187 3.872739 5.673165 4.088473 0.000000 11 P 4.070221 5.667249 3.928068 4.070023 3.922861 12 Cl 3.819803 6.953732 5.516131 6.103212 4.630086 13 Cl 5.028336 6.622992 3.290222 5.027675 5.906696 14 Cl 6.103308 6.953906 5.516504 3.819995 4.630151 15 Cl 6.057493 4.044008 6.666404 3.754476 2.185500 16 Cl 5.233446 6.050267 7.259926 5.233471 2.177668 17 Cl 3.753691 4.044517 6.666319 6.057956 2.185501 11 12 13 14 15 11 P 0.000000 12 Cl 2.187958 0.000000 13 Cl 2.181993 3.442215 0.000000 14 Cl 2.187964 3.492495 3.442060 0.000000 15 Cl 5.486959 6.604157 7.317495 5.607973 0.000000 16 Cl 4.349307 4.385522 6.531217 4.385274 3.393768 17 Cl 5.486710 5.607348 7.317387 6.603965 3.483976 16 17 16 Cl 0.000000 17 Cl 3.393683 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 0.032678 0.818444 0.000011 2 6 0 1.415020 2.350807 0.000248 3 6 0 -1.343402 2.355713 -0.000053 4 6 0 0.037084 0.829362 2.070656 5 6 0 0.037547 0.829579 -2.070632 6 8 0 0.042602 0.841029 3.243848 7 8 0 -2.123218 3.232921 -0.000089 8 8 0 2.194765 3.227460 0.000383 9 8 0 0.043325 0.841367 -3.243821 10 15 0 -1.959247 -0.636344 -0.000107 11 15 0 1.963193 -0.693776 0.000023 12 17 0 2.104778 -2.004289 1.746354 13 17 0 3.857860 0.388503 -0.000098 14 17 0 2.104964 -2.004500 -1.746141 15 17 0 -3.220756 -0.247786 -1.741952 16 17 0 -1.836254 -2.810537 -0.000367 17 17 0 -3.220531 -0.248323 1.742023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2488759 0.1700491 0.1544278 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1008.0787540727 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= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5153. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.427435912 A.U. after 14 cycles Convg = 0.7777D-08 -V/T = 2.2338 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5153. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.031018699 -0.000002249 0.028245956 2 6 -0.008217773 -0.000002322 -0.050761771 3 6 -0.050886198 0.000002094 -0.009099512 4 6 -0.001810281 -0.040881420 -0.002375685 5 6 -0.001804199 0.040881576 -0.002384632 6 8 0.001095483 0.049425596 0.001657107 7 8 0.050513500 -0.000001284 0.005480056 8 8 0.008666331 0.000002458 0.049698215 9 8 0.001093737 -0.049425769 0.001659692 10 15 -0.031266143 -0.000009917 0.095891571 11 15 0.091454224 0.000001998 -0.026722826 12 17 -0.042953540 0.052718391 -0.022057363 13 17 -0.029879389 -0.000008244 0.064699945 14 17 -0.042952820 -0.052707671 -0.022067912 15 17 0.039141194 -0.051865311 -0.029008467 16 17 -0.052337589 -0.000006764 -0.053847828 17 17 0.039124763 0.051878839 -0.029006546 ------------------------------------------------------------------- Cartesian Forces: Max 0.095891571 RMS 0.037252082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074770050 RMS 0.025249884 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00055. Iteration 1 RMS(Cart)= 0.18685354 RMS(Int)= 0.00873200 Iteration 2 RMS(Cart)= 0.02703216 RMS(Int)= 0.00108615 Iteration 3 RMS(Cart)= 0.00033607 RMS(Int)= 0.00106347 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00106347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89990 -0.00103 0.00414 0.00000 0.00414 3.90403 R2 3.89888 -0.00049 0.00354 0.00000 0.00354 3.90243 R3 3.91302 0.00854 0.01183 0.00000 0.01183 3.92485 R4 3.91301 0.00854 0.01183 0.00000 0.01183 3.92484 R5 4.66122 0.01512 0.08486 0.00000 0.08486 4.74608 R6 4.63415 0.02321 0.06899 0.00000 0.06899 4.70314 R7 2.21713 0.05023 0.06408 0.00000 0.06408 2.28121 R8 2.21800 0.05068 0.06459 0.00000 0.06459 2.28259 R9 2.21714 0.04944 0.06409 0.00000 0.06409 2.28124 R10 2.21715 0.04944 0.06409 0.00000 0.06409 2.28124 R11 4.13000 0.07052 0.10578 0.00000 0.10578 4.23578 R12 4.11520 0.07477 0.09711 0.00000 0.09711 4.21230 R13 4.13000 0.07052 0.10578 0.00000 0.10578 4.23578 R14 4.13464 0.07069 0.10850 0.00000 0.10850 4.24315 R15 4.12337 0.07001 0.10190 0.00000 0.10190 4.22527 R16 4.13465 0.07069 0.10851 0.00000 0.10851 4.24316 A1 1.46410 0.00926 -0.06254 0.00000 -0.06253 1.40157 A2 1.56534 0.00007 -0.00319 0.00000 -0.00316 1.56218 A3 1.56534 0.00007 -0.00319 0.00000 -0.00316 1.56218 A4 1.50131 0.02162 -0.04073 0.00000 -0.04073 1.46058 A5 1.56832 0.00015 -0.00147 0.00000 -0.00154 1.56678 A6 1.56833 0.00015 -0.00146 0.00000 -0.00152 1.56680 A7 1.47147 0.00323 -0.05822 0.00000 -0.05821 1.41326 A8 1.57567 0.00000 0.00272 0.00000 0.00233 1.57800 A9 1.57237 0.00002 0.00071 0.00000 0.00014 1.57251 A10 1.57582 -0.00002 0.00281 0.00000 0.00242 1.57824 A11 1.57227 0.00003 0.00065 0.00000 0.00007 1.57234 A12 1.84630 -0.03411 0.16148 0.00000 0.16147 2.00777 A13 1.94047 0.01660 0.01661 0.00000 0.01466 1.95513 A14 2.14509 0.01003 0.13563 0.00000 0.13169 2.27678 A15 1.94046 0.01661 0.01661 0.00000 0.01465 1.95511 A16 1.78238 -0.01596 -0.07673 0.00000 -0.07996 1.70242 A17 1.84484 -0.01962 -0.03822 0.00000 -0.03724 1.80760 A18 1.78232 -0.01596 -0.07676 0.00000 -0.07999 1.70233 A19 2.00458 0.01737 0.05394 0.00000 0.05115 2.05573 A20 1.95811 0.02696 0.02759 0.00000 0.02724 1.98535 A21 2.00471 0.01735 0.05401 0.00000 0.05123 2.05593 A22 1.81414 -0.02455 -0.05677 0.00000 -0.05706 1.75708 A23 1.84833 -0.02175 -0.03817 0.00000 -0.04209 1.80623 A24 1.81402 -0.02454 -0.05684 0.00000 -0.05713 1.75689 A25 3.14861 0.01033 0.00411 0.00000 0.00411 3.15272 A26 3.14503 0.00800 0.00201 0.00000 0.00201 3.14704 A27 3.14643 0.00225 0.00283 0.00000 0.00283 3.14926 A28 3.14642 0.00225 0.00283 0.00000 0.00283 3.14925 A29 3.14167 0.00000 0.00004 0.00000 0.00004 3.14171 A30 3.14164 0.00000 0.00003 0.00000 0.00003 3.14167 A31 3.14540 -0.00019 0.00199 0.00000 0.00137 3.14677 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A34 3.14456 0.00177 0.00174 0.00000 0.00174 3.14629 A35 3.13863 -0.00177 -0.00174 0.00000 -0.00174 3.13689 D1 1.02500 -0.00164 -0.01323 0.00000 -0.01392 1.01108 D2 3.14146 0.00000 0.00003 0.00000 0.00003 3.14149 D3 -1.02538 0.00164 0.01324 0.00000 0.01392 -1.01146 D4 2.59282 -0.00147 -0.01511 0.00000 -0.01615 2.57667 D5 -1.57391 0.00017 -0.00185 0.00000 -0.00220 -1.57611 D6 0.54244 0.00181 0.01136 0.00000 0.01168 0.55413 D7 -0.54282 -0.00181 -0.01135 0.00000 -0.01167 -0.55449 D8 1.57364 -0.00017 0.00192 0.00000 0.00228 1.57592 D9 -2.59319 0.00148 0.01512 0.00000 0.01616 -2.57703 D10 -2.11656 -0.00164 -0.01322 0.00000 -0.01390 -2.13047 D11 -0.00010 0.00000 0.00005 0.00000 0.00005 -0.00006 D12 2.11625 0.00164 0.01326 0.00000 0.01393 2.13018 D13 2.06641 0.00031 -0.01654 0.00000 -0.01714 2.04928 D14 -0.00018 0.00000 0.00001 0.00000 0.00001 -0.00017 D15 -2.06670 -0.00031 0.01660 0.00000 0.01719 -2.04951 D16 0.50119 0.00020 -0.01326 0.00000 -0.01386 0.48734 D17 -1.56540 -0.00011 0.00329 0.00000 0.00329 -1.56211 D18 2.65126 -0.00042 0.01988 0.00000 0.02047 2.67174 D19 -2.65154 0.00042 -0.01982 0.00000 -0.02040 -2.67195 D20 1.56505 0.00011 -0.00327 0.00000 -0.00326 1.56179 D21 -0.50148 -0.00020 0.01332 0.00000 0.01392 -0.48755 D22 -1.07511 0.00031 -0.01651 0.00000 -0.01710 -1.09221 D23 3.14148 0.00000 0.00005 0.00000 0.00004 3.14153 D24 1.07496 -0.00031 0.01664 0.00000 0.01723 1.09218 Item Value Threshold Converged? Maximum Force 0.074770 0.002500 NO RMS Force 0.025250 0.001667 NO Maximum Displacement 0.809101 0.010000 NO RMS Displacement 0.210624 0.006667 NO Predicted change in Energy=-3.169767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.182235 -0.000042 -0.144675 2 6 0 0.059022 0.000058 1.907116 3 6 0 1.880030 -0.000075 -0.036967 4 6 0 -0.174743 2.076813 -0.127643 5 6 0 -0.174864 -2.076895 -0.127428 6 8 0 -0.168084 3.283810 -0.107785 7 8 0 3.085922 -0.000096 0.032606 8 8 0 0.213322 0.000118 3.104377 9 8 0 -0.168276 -3.283891 -0.107450 10 15 0 0.340620 0.000115 -2.601166 11 15 0 -2.607034 -0.000158 0.416071 12 17 0 -3.832981 1.763149 -0.239304 13 17 0 -3.023372 -0.000431 2.612881 14 17 0 -3.833250 -1.763264 -0.239372 15 17 0 1.594670 -1.760734 -3.193608 16 17 0 -1.017406 0.000074 -4.368779 17 17 0 1.594060 1.761446 -3.193475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.065926 0.000000 3 C 2.065075 2.663743 0.000000 4 C 2.076939 2.916813 2.922974 0.000000 5 C 2.076937 2.916814 2.923004 4.153708 0.000000 6 O 3.284090 3.859330 3.870877 1.207179 5.360745 7 O 3.272961 3.560324 1.207897 3.869259 3.869293 8 O 3.273042 1.207163 3.556116 3.861244 3.861248 9 O 3.284089 3.859334 3.870913 5.360746 1.207180 10 P 2.511519 4.517068 2.990802 3.270564 3.270945 11 P 2.488792 3.054680 4.509876 3.244298 3.244021 12 Cl 4.055336 4.781558 5.982340 3.673358 5.304740 13 Cl 3.959316 3.162161 5.573603 4.465434 4.464862 14 Cl 4.055593 4.781893 5.982589 5.305031 3.673511 15 Cl 3.943782 5.610346 3.625703 5.220894 3.554247 16 Cl 4.305875 6.367538 5.211499 4.796890 4.797159 17 Cl 3.943760 5.610245 3.626055 3.553512 5.221360 6 7 8 9 10 6 O 0.000000 7 O 4.625181 0.000000 8 O 4.609348 4.205664 0.000000 9 O 6.567701 4.625228 4.609356 0.000000 10 P 4.154321 3.804397 5.706963 4.154792 0.000000 11 P 4.123996 5.705855 3.896331 4.123653 4.218102 12 Cl 3.970035 7.145221 5.537242 6.238594 5.109367 13 Cl 5.132342 6.631839 3.273798 5.131558 6.205058 14 Cl 6.238887 7.145465 5.537591 3.970106 5.109675 15 Cl 6.170658 3.966375 6.683812 3.866828 2.241477 16 Cl 5.446130 6.017431 7.573820 5.446501 2.229055 17 Cl 3.865776 3.966898 6.683686 6.171289 2.241479 11 12 13 14 15 11 P 0.000000 12 Cl 2.245376 0.000000 13 Cl 2.235915 3.449731 0.000000 14 Cl 2.245386 3.526413 3.449468 0.000000 15 Cl 5.812377 7.113723 7.624979 6.179793 0.000000 16 Cl 5.041994 5.299854 7.264123 5.300033 3.362203 17 Cl 5.812164 6.178989 7.624871 7.113790 3.522180 16 17 16 Cl 0.000000 17 Cl 3.362071 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 0.041389 0.707494 0.000035 2 6 0 1.361291 2.296805 0.000451 3 6 0 -1.302367 2.275568 0.000023 4 6 0 0.048334 0.724440 2.076893 5 6 0 0.049029 0.724946 -2.076814 6 8 0 0.057995 0.742825 3.283893 7 8 0 -2.083342 3.197030 0.000016 8 8 0 2.122159 3.233994 0.000695 9 8 0 0.059091 0.743621 -3.283807 10 15 0 -2.098458 -0.607337 -0.000183 11 15 0 2.119286 -0.662336 0.000001 12 17 0 2.489564 -2.002381 1.763204 13 17 0 3.997596 0.550621 0.000064 14 17 0 2.490088 -2.002244 -1.763209 15 17 0 -3.391977 -0.107211 -1.761120 16 17 0 -2.442585 -2.809668 -0.000498 17 17 0 -3.391846 -0.107939 1.761060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2512846 0.1509327 0.1406210 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 988.9774351997 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= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5099. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.468495933 A.U. after 14 cycles Convg = 0.7227D-08 -V/T = 2.2351 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5099. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.036975483 -0.000001309 0.033634538 2 6 -0.005250169 0.000000602 0.022881303 3 6 0.023946636 0.000000619 -0.009744819 4 6 -0.002548705 0.034598991 -0.002716144 5 6 -0.002542794 -0.034599685 -0.002720938 6 8 0.000736122 -0.027945109 0.000592502 7 8 -0.026493915 -0.000000265 0.003363168 8 8 0.002341121 -0.000000326 -0.026789193 9 8 0.000737674 0.027945482 0.000589390 10 15 -0.033486734 -0.000011217 0.062549320 11 15 0.057768219 0.000002539 -0.030596713 12 17 -0.030113802 0.035253514 -0.011106311 13 17 -0.016280835 -0.000002636 0.043835500 14 17 -0.030112377 -0.035247100 -0.011112449 15 17 0.028868433 -0.033726435 -0.014266545 16 17 -0.033404095 -0.000003598 -0.044130114 17 17 0.028859738 0.033735931 -0.014262496 ------------------------------------------------------------------- Cartesian Forces: Max 0.062549320 RMS 0.025279395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055348661 RMS 0.017126599 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00230 0.00230 0.03883 0.05081 0.06015 Eigenvalues --- 0.06296 0.08548 0.09170 0.12295 0.12547 Eigenvalues --- 0.13216 0.15417 0.15471 0.15471 0.15485 Eigenvalues --- 0.15591 0.16989 0.17535 0.19019 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25306 Eigenvalues --- 0.26025 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.28845 1.49329 1.62060 1.62060 1.62070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.69637368D-02. Quartic linear search produced a step of 0.51319. Iteration 1 RMS(Cart)= 0.09756026 RMS(Int)= 0.00256164 Iteration 2 RMS(Cart)= 0.00495212 RMS(Int)= 0.00045257 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00045249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90403 -0.00422 0.00212 -0.02713 -0.02501 3.87903 R2 3.90243 -0.00288 0.00182 -0.01894 -0.01712 3.88530 R3 3.92485 0.00663 0.00607 0.02708 0.03315 3.95799 R4 3.92484 0.00663 0.00607 0.02708 0.03315 3.95799 R5 4.74608 0.00798 0.04355 0.02763 0.07118 4.81726 R6 4.70314 0.01623 0.03540 0.07279 0.10820 4.81134 R7 2.28121 -0.02627 0.03289 -0.04573 -0.01285 2.26836 R8 2.28259 -0.02626 0.03315 -0.04591 -0.01277 2.26983 R9 2.28124 -0.02793 0.03289 -0.04697 -0.01408 2.26716 R10 2.28124 -0.02793 0.03289 -0.04697 -0.01408 2.26716 R11 4.23578 0.04641 0.05429 0.10517 0.15946 4.39523 R12 4.21230 0.05535 0.04983 0.14078 0.19061 4.40291 R13 4.23578 0.04641 0.05429 0.10517 0.15946 4.39524 R14 4.24315 0.04737 0.05568 0.10922 0.16490 4.40805 R15 4.22527 0.04610 0.05229 0.10466 0.15696 4.38222 R16 4.24316 0.04736 0.05569 0.10921 0.16489 4.40806 A1 1.40157 0.01920 -0.03209 0.08070 0.04861 1.45017 A2 1.56218 0.00117 -0.00162 0.01202 0.01049 1.57267 A3 1.56218 0.00118 -0.00162 0.01205 0.01052 1.57270 A4 1.46058 0.02285 -0.02090 0.07808 0.05717 1.51776 A5 1.56678 0.00075 -0.00079 0.00673 0.00562 1.57240 A6 1.56680 0.00074 -0.00078 0.00670 0.00559 1.57240 A7 1.41326 0.00596 -0.02987 0.02621 -0.00366 1.40960 A8 1.57800 -0.00085 0.00120 -0.00949 -0.00874 1.56926 A9 1.57251 -0.00007 0.00007 -0.00210 -0.00292 1.56959 A10 1.57824 -0.00086 0.00124 -0.00957 -0.00877 1.56947 A11 1.57234 -0.00006 0.00004 -0.00202 -0.00289 1.56944 A12 2.00777 -0.04800 0.08287 -0.18499 -0.10212 1.90565 A13 1.95513 0.00546 0.00752 -0.00338 0.00340 1.95853 A14 2.27678 -0.00110 0.06758 -0.01734 0.04885 2.32563 A15 1.95511 0.00546 0.00752 -0.00338 0.00339 1.95851 A16 1.70242 -0.00226 -0.04104 0.02494 -0.01720 1.68522 A17 1.80760 -0.00882 -0.01911 -0.02768 -0.04653 1.76107 A18 1.70233 -0.00225 -0.04105 0.02497 -0.01718 1.68515 A19 2.05573 0.00779 0.02625 0.01024 0.03520 2.09093 A20 1.98535 0.01626 0.01398 0.03461 0.04810 2.03346 A21 2.05593 0.00777 0.02629 0.01017 0.03517 2.09110 A22 1.75708 -0.01399 -0.02928 -0.02721 -0.05688 1.70019 A23 1.80623 -0.01070 -0.02160 -0.01251 -0.03563 1.77060 A24 1.75689 -0.01398 -0.02932 -0.02715 -0.05686 1.70002 A25 3.15272 0.01312 0.00211 0.04691 0.04902 3.20174 A26 3.14704 0.01113 0.00103 0.04107 0.04211 3.18915 A27 3.14926 0.00192 0.00145 0.00561 0.00706 3.15632 A28 3.14925 0.00192 0.00145 0.00561 0.00706 3.15631 A29 3.14171 0.00000 0.00002 -0.00002 0.00000 3.14171 A30 3.14167 -0.00001 0.00002 -0.00002 0.00000 3.14167 A31 3.14677 -0.00080 0.00070 -0.00820 -0.00795 3.13883 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.14629 0.00190 0.00089 0.00633 0.00722 3.15351 A35 3.13689 -0.00190 -0.00089 -0.00633 -0.00722 3.12967 D1 1.01108 -0.00202 -0.00714 -0.01956 -0.02692 0.98416 D2 3.14149 0.00000 0.00002 0.00000 0.00001 3.14150 D3 -1.01146 0.00202 0.00714 0.01961 0.02696 -0.98450 D4 2.57667 -0.00108 -0.00829 -0.01103 -0.01983 2.55683 D5 -1.57611 0.00094 -0.00113 0.00853 0.00709 -1.56902 D6 0.55413 0.00296 0.00600 0.02814 0.03404 0.58817 D7 -0.55449 -0.00296 -0.00599 -0.02809 -0.03398 -0.58847 D8 1.57592 -0.00094 0.00117 -0.00853 -0.00705 1.56887 D9 -2.57703 0.00109 0.00829 0.01108 0.01989 -2.55714 D10 -2.13047 -0.00202 -0.00713 -0.01956 -0.02691 -2.15737 D11 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 D12 2.13018 0.00202 0.00715 0.01961 0.02697 2.15715 D13 2.04928 0.00023 -0.00879 -0.00085 -0.00981 2.03947 D14 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D15 -2.04951 -0.00023 0.00882 0.00086 0.00984 -2.03967 D16 0.48734 -0.00102 -0.00711 -0.01339 -0.02061 0.46673 D17 -1.56211 -0.00125 0.00169 -0.01252 -0.01078 -1.57288 D18 2.67174 -0.00148 0.01051 -0.01168 -0.00095 2.67078 D19 -2.67195 0.00148 -0.01047 0.01170 0.00100 -2.67094 D20 1.56179 0.00125 -0.00167 0.01257 0.01084 1.57263 D21 -0.48755 0.00102 0.00715 0.01341 0.02066 -0.46689 D22 -1.09221 0.00022 -0.00878 -0.00087 -0.00981 -1.10202 D23 3.14153 0.00000 0.00002 0.00000 0.00002 3.14155 D24 1.09218 -0.00023 0.00884 0.00084 0.00985 1.10203 Item Value Threshold Converged? Maximum Force 0.055349 0.002500 NO RMS Force 0.017127 0.001667 NO Maximum Displacement 0.493068 0.010000 NO RMS Displacement 0.099936 0.006667 NO Predicted change in Energy=-3.601785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.117182 -0.000041 -0.062733 2 6 0 0.130987 0.000072 1.974903 3 6 0 1.938831 -0.000081 -0.063914 4 6 0 -0.120497 2.094433 -0.066397 5 6 0 -0.120578 -2.094514 -0.066224 6 8 0 -0.114445 3.294025 -0.049267 7 8 0 3.138648 -0.000111 -0.007503 8 8 0 0.347474 0.000145 3.155584 9 8 0 -0.114574 -3.294105 -0.049002 10 15 0 0.290514 0.000108 -2.579106 11 15 0 -2.624682 -0.000154 0.378639 12 17 0 -3.925035 1.805633 -0.320942 13 17 0 -3.284293 -0.000385 2.601822 14 17 0 -3.925237 -1.805790 -0.320976 15 17 0 1.607706 -1.793089 -3.256649 16 17 0 -1.129416 0.000097 -4.426357 17 17 0 1.607182 1.793757 -3.256478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.052693 0.000000 3 C 2.056014 2.724899 0.000000 4 C 2.094480 2.935388 2.937317 0.000000 5 C 2.094479 2.935434 2.937315 4.188947 0.000000 6 O 3.294094 3.873968 3.881661 1.199729 5.388569 7 O 3.256298 3.602215 1.201142 3.874611 3.874599 8 O 3.251688 1.200365 3.591322 3.871202 3.871268 9 O 3.294094 3.874028 3.881661 5.388570 1.199730 10 P 2.549186 4.556802 3.007182 3.296791 3.297122 11 P 2.546049 3.184615 4.584922 3.294889 3.294660 12 Cl 4.222188 4.998227 6.140977 3.823965 5.454349 13 Cl 4.138894 3.472343 5.864058 4.638670 4.638204 14 Cl 4.222405 4.998515 6.141169 5.454594 3.824094 15 Cl 4.048624 5.724094 3.676693 5.317633 3.640966 16 Cl 4.479490 6.524166 5.333390 4.940993 4.941246 17 Cl 4.048598 5.723967 3.676998 3.640315 5.318038 6 7 8 9 10 6 O 0.000000 7 O 4.629869 0.000000 8 O 4.618884 4.218503 0.000000 9 O 6.588130 4.629856 4.618977 0.000000 10 P 4.173004 3.837318 5.734973 4.173411 0.000000 11 P 4.163653 5.776251 4.067572 4.163368 4.152905 12 Cl 4.099965 7.297573 5.796581 6.371883 5.111758 13 Cl 5.284823 6.932729 3.673742 5.284182 6.294542 14 Cl 6.372132 7.297754 5.796890 4.100025 5.112042 15 Cl 6.255543 4.014412 6.776475 3.938057 2.325858 16 Cl 5.571270 6.143504 7.724445 5.571616 2.329922 17 Cl 3.937131 4.014871 6.776316 6.256092 2.325860 11 12 13 14 15 11 P 0.000000 12 Cl 2.332637 0.000000 13 Cl 2.318972 3.494968 0.000000 14 Cl 2.332644 3.611423 3.494717 0.000000 15 Cl 5.860293 7.223599 7.840097 6.263529 0.000000 16 Cl 5.032277 5.284873 7.351109 5.285073 3.474992 17 Cl 5.860108 6.262821 7.839971 7.223681 3.586846 16 17 16 Cl 0.000000 17 Cl 3.474882 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 0.026075 0.825784 0.000023 2 6 0 1.288238 2.444578 0.000384 3 6 0 -1.431436 2.275907 -0.000051 4 6 0 0.025630 0.820688 2.094497 5 6 0 0.026225 0.821075 -2.094451 6 8 0 0.033312 0.837005 3.294090 7 8 0 -2.241690 3.162602 -0.000094 8 8 0 1.968083 3.433864 0.000601 9 8 0 0.034244 0.837605 -3.294040 10 15 0 -2.038617 -0.669339 -0.000148 11 15 0 2.114112 -0.631085 0.000006 12 17 0 2.541523 -2.044552 1.805727 13 17 0 4.150377 0.478534 0.000061 14 17 0 2.542000 -2.044442 -1.805696 15 17 0 -3.449816 -0.219676 -1.793450 16 17 0 -2.336235 -2.980175 -0.000365 17 17 0 -3.449681 -0.220199 1.793396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2368565 0.1470464 0.1344168 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 973.3265582411 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= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5070. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.511832510 A.U. after 15 cycles Convg = 0.3705D-08 -V/T = 2.2360 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5070. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.011872640 -0.000000776 0.008001893 2 6 -0.001977882 -0.000001385 0.011141169 3 6 0.012282651 0.000000865 -0.000819182 4 6 -0.000843189 0.016562447 0.000299927 5 6 -0.000838685 -0.016563048 0.000295999 6 8 0.000283348 -0.014146217 -0.000084964 7 8 -0.012928273 -0.000000260 0.000823784 8 8 -0.000768711 0.000000126 -0.011493668 9 8 0.000284039 0.014146783 -0.000086342 10 15 -0.018433784 -0.000005294 0.025467338 11 15 0.027531513 0.000002582 -0.013195618 12 17 -0.011275520 0.012857727 -0.005446809 13 17 -0.005870494 0.000001073 0.018360611 14 17 -0.011272090 -0.012855642 -0.005451351 15 17 0.012540662 -0.013224074 -0.006377664 16 17 -0.013124273 -0.000001724 -0.015059922 17 17 0.012538049 0.013226817 -0.006375202 ------------------------------------------------------------------- Cartesian Forces: Max 0.027531513 RMS 0.010679507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024644958 RMS 0.007170453 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.20D+00 RLast= 4.83D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.03411 0.04578 0.05507 Eigenvalues --- 0.06274 0.08960 0.10407 0.12271 0.12766 Eigenvalues --- 0.13455 0.15281 0.15340 0.15471 0.15471 Eigenvalues --- 0.15475 0.16151 0.16780 0.18032 0.19236 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25125 0.25792 Eigenvalues --- 0.26024 0.26032 0.26033 0.26033 0.26291 Eigenvalues --- 0.26838 1.47847 1.62060 1.62062 1.62064 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.99839005D-03. Quartic linear search produced a step of 0.82001. Iteration 1 RMS(Cart)= 0.11364397 RMS(Int)= 0.00238961 Iteration 2 RMS(Cart)= 0.00752535 RMS(Int)= 0.00030534 Iteration 3 RMS(Cart)= 0.00001487 RMS(Int)= 0.00030510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87903 -0.00068 -0.02051 0.00705 -0.01346 3.86557 R2 3.88530 -0.00065 -0.01404 0.00273 -0.01132 3.87399 R3 3.95799 0.00242 0.02718 0.00397 0.03115 3.98914 R4 3.95799 0.00242 0.02718 0.00397 0.03115 3.98914 R5 4.81726 0.00128 0.05837 -0.00987 0.04850 4.86576 R6 4.81134 -0.00012 0.08872 -0.06518 0.02355 4.83488 R7 2.26836 -0.01144 -0.01053 -0.00402 -0.01455 2.25381 R8 2.26983 -0.01288 -0.01047 -0.00566 -0.01612 2.25370 R9 2.26716 -0.01414 -0.01154 -0.00626 -0.01780 2.24936 R10 2.26716 -0.01414 -0.01154 -0.00626 -0.01780 2.24936 R11 4.39523 0.01916 0.13076 0.01846 0.14922 4.54445 R12 4.40291 0.01994 0.15630 0.00247 0.15877 4.56168 R13 4.39524 0.01916 0.13076 0.01846 0.14921 4.54445 R14 4.40805 0.01787 0.13522 0.00734 0.14256 4.55061 R15 4.38222 0.01927 0.12870 0.02004 0.14874 4.53096 R16 4.40806 0.01787 0.13521 0.00734 0.14255 4.55061 A1 1.45017 0.00960 0.03986 0.02159 0.06144 1.51161 A2 1.57267 -0.00022 0.00860 -0.00918 -0.00060 1.57207 A3 1.57270 -0.00022 0.00863 -0.00918 -0.00057 1.57213 A4 1.51776 0.00214 0.04688 -0.04100 0.00588 1.52364 A5 1.57240 0.00022 0.00460 -0.00074 0.00358 1.57598 A6 1.57240 0.00022 0.00459 -0.00076 0.00355 1.57595 A7 1.40960 0.01291 -0.00300 0.07794 0.07494 1.48454 A8 1.56926 0.00025 -0.00717 0.00877 0.00092 1.57019 A9 1.56959 -0.00028 -0.00240 -0.00082 -0.00379 1.56580 A10 1.56947 0.00024 -0.00719 0.00871 0.00084 1.57031 A11 1.56944 -0.00027 -0.00237 -0.00077 -0.00372 1.56573 A12 1.90565 -0.02464 -0.08374 -0.05853 -0.14226 1.76339 A13 1.95853 0.00322 0.00278 0.00382 0.00601 1.96453 A14 2.32563 -0.00436 0.04006 -0.01927 0.01985 2.34548 A15 1.95851 0.00322 0.00278 0.00383 0.00601 1.96452 A16 1.68522 0.00081 -0.01411 0.02071 0.00590 1.69112 A17 1.76107 -0.00492 -0.03815 -0.03681 -0.07502 1.68605 A18 1.68515 0.00081 -0.01409 0.02074 0.00594 1.69108 A19 2.09093 0.00272 0.02886 0.00064 0.02872 2.11965 A20 2.03346 0.00003 0.03944 -0.04075 -0.00151 2.03194 A21 2.09110 0.00270 0.02884 0.00059 0.02864 2.11975 A22 1.70019 -0.00142 -0.04664 0.02500 -0.02180 1.67839 A23 1.77060 -0.00417 -0.02921 -0.00075 -0.03091 1.73969 A24 1.70002 -0.00141 -0.04663 0.02508 -0.02171 1.67832 A25 3.20174 0.00298 0.04020 -0.01136 0.02884 3.23058 A26 3.18915 0.00326 0.03453 -0.00440 0.03013 3.21928 A27 3.15632 0.00013 0.00579 -0.00387 0.00192 3.15824 A28 3.15631 0.00013 0.00579 -0.00388 0.00191 3.15823 A29 3.14171 0.00000 0.00000 -0.00003 -0.00003 3.14168 A30 3.14167 0.00000 0.00000 -0.00002 -0.00002 3.14165 A31 3.13883 -0.00053 -0.00652 -0.00078 -0.00743 3.13139 A32 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A33 3.14160 0.00000 0.00000 0.00000 0.00001 3.14160 A34 3.15351 0.00064 0.00592 -0.00018 0.00574 3.15926 A35 3.12967 -0.00064 -0.00592 0.00018 -0.00574 3.12393 D1 0.98416 -0.00108 -0.02207 -0.02034 -0.04250 0.94166 D2 3.14150 0.00000 0.00001 0.00015 0.00016 -3.14152 D3 -0.98450 0.00108 0.02211 0.02070 0.04289 -0.94161 D4 2.55683 -0.00092 -0.01626 -0.02267 -0.03912 2.51772 D5 -1.56902 0.00016 0.00582 -0.00217 0.00355 -1.56547 D6 0.58817 0.00124 0.02791 0.01838 0.04627 0.63444 D7 -0.58847 -0.00124 -0.02786 -0.01803 -0.04588 -0.63435 D8 1.56887 -0.00016 -0.00578 0.00247 -0.00321 1.56565 D9 -2.55714 0.00092 0.01631 0.02302 0.03952 -2.51762 D10 -2.15737 -0.00108 -0.02206 -0.02036 -0.04251 -2.19988 D11 -0.00003 0.00000 0.00002 0.00014 0.00015 0.00012 D12 2.15715 0.00108 0.02211 0.02069 0.04288 2.20003 D13 2.03947 0.00030 -0.00805 0.00005 -0.00811 2.03135 D14 -0.00015 0.00000 0.00002 0.00017 0.00019 0.00004 D15 -2.03967 -0.00030 0.00807 0.00023 0.00842 -2.03125 D16 0.46673 0.00051 -0.01690 0.00914 -0.00768 0.45905 D17 -1.57288 0.00021 -0.00884 0.00927 0.00062 -1.57226 D18 2.67078 -0.00009 -0.00078 0.00933 0.00885 2.67963 D19 -2.67094 0.00009 0.00082 -0.00904 -0.00852 -2.67946 D20 1.57263 -0.00021 0.00889 -0.00891 -0.00022 1.57241 D21 -0.46689 -0.00051 0.01694 -0.00886 0.00801 -0.45888 D22 -1.10202 0.00029 -0.00804 0.00003 -0.00813 -1.11016 D23 3.14155 0.00000 0.00002 0.00015 0.00017 -3.14146 D24 1.10203 -0.00030 0.00807 0.00021 0.00840 1.11043 Item Value Threshold Converged? Maximum Force 0.024645 0.002500 NO RMS Force 0.007170 0.001667 NO Maximum Displacement 0.531088 0.010000 NO RMS Displacement 0.118818 0.006667 NO Predicted change in Energy=-7.944130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.024629 -0.000028 0.004131 2 6 0 0.112366 0.000035 2.045111 3 6 0 2.025334 -0.000031 -0.011941 4 6 0 -0.035585 2.110906 0.002111 5 6 0 -0.035522 -2.110962 0.002107 6 8 0 -0.027330 3.301018 0.022068 7 8 0 3.215036 -0.000046 0.071289 8 8 0 0.297681 0.000091 3.223291 9 8 0 -0.027234 -3.301074 0.022048 10 15 0 0.177072 0.000127 -2.562808 11 15 0 -2.566478 -0.000158 0.295630 12 17 0 -3.918739 1.840081 -0.468404 13 17 0 -3.381800 -0.000048 2.550432 14 17 0 -3.918712 -1.840570 -0.468038 15 17 0 1.552144 -1.795434 -3.380304 16 17 0 -1.410456 0.000362 -4.381284 17 17 0 1.552251 1.795727 -3.380039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.045572 0.000000 3 C 2.050026 2.809076 0.000000 4 C 2.110963 2.941345 2.950193 0.000000 5 C 2.110963 2.941436 2.950145 4.221868 0.000000 6 O 3.301096 3.874107 3.887352 1.190308 5.412022 7 O 3.240360 3.677299 1.192609 3.876524 3.876451 8 O 3.235255 1.192665 3.667630 3.865567 3.865694 9 O 3.301096 3.874222 3.887297 5.412023 1.190308 10 P 2.574851 4.608373 3.150078 3.328576 3.328766 11 P 2.558509 3.199513 4.602101 3.308801 3.308684 12 Cl 4.332826 5.094442 6.239100 3.920920 5.559811 13 Cl 4.213579 3.530516 5.983549 4.706083 4.706112 14 Cl 4.332946 5.094441 6.239174 5.560025 3.920881 15 Cl 4.142957 5.893369 3.846199 5.405655 3.749793 16 Cl 4.599172 6.604358 5.558400 5.055573 5.055912 17 Cl 4.142933 5.893219 3.846120 3.749600 5.405752 6 7 8 9 10 6 O 0.000000 7 O 4.627351 0.000000 8 O 4.609727 4.294889 0.000000 9 O 6.602092 4.627258 4.609904 0.000000 10 P 4.197528 4.020907 5.787355 4.197755 0.000000 11 P 4.173711 5.785864 4.095681 4.173566 3.962037 12 Cl 4.185447 7.387021 5.898506 6.466516 4.954556 13 Cl 5.342484 7.047296 3.740497 5.342529 6.229831 14 Cl 6.466760 7.387066 5.898467 4.185314 4.954964 15 Cl 6.328087 4.231090 6.957374 4.041953 2.404821 16 Cl 5.674229 6.420326 7.794055 5.674691 2.413939 17 Cl 4.041696 4.230995 6.957171 6.328219 2.404821 11 12 13 14 15 11 P 0.000000 12 Cl 2.408078 0.000000 13 Cl 2.397682 3.575997 0.000000 14 Cl 2.408079 3.680651 3.575885 0.000000 15 Cl 5.805046 7.185172 7.920912 6.197870 0.000000 16 Cl 4.817667 4.998668 7.206586 4.999387 3.606084 17 Cl 5.805142 6.197687 7.920869 7.185669 3.591161 16 17 16 Cl 0.000000 17 Cl 3.606031 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 0.017906 -0.955757 -0.000002 2 6 0 1.369571 -2.491129 -0.000222 3 6 0 -1.437994 -2.399004 0.000075 4 6 0 0.024022 -0.946496 -2.110937 5 6 0 0.024317 -0.946665 2.110931 6 8 0 0.032269 -0.966380 -3.301050 7 8 0 -2.217254 -3.301816 0.000126 8 8 0 2.074980 -3.452820 -0.000363 9 8 0 0.032723 -0.966634 3.301042 10 15 0 -1.945618 0.709904 0.000052 11 15 0 2.015844 0.642434 0.000013 12 17 0 2.426430 2.140373 -1.840214 13 17 0 4.190274 -0.367880 -0.000303 14 17 0 2.426969 2.139985 1.840438 15 17 0 -3.494473 0.310198 1.795727 16 17 0 -2.117293 3.117731 -0.000096 17 17 0 -3.494652 0.310044 -1.795435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2228929 0.1489653 0.1321534 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.3600806383 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= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.523010856 A.U. after 20 cycles Convg = 0.2363D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.011816107 0.000001029 -0.006704220 2 6 0.004825594 -0.000003266 -0.003419058 3 6 -0.003242653 0.000001832 0.002527332 4 6 0.001415047 -0.005758922 0.000589312 5 6 0.001416512 0.005757583 0.000587958 6 8 -0.000140847 0.004875380 -0.000022247 7 8 0.005139683 -0.000000523 -0.000783843 8 8 -0.001042178 0.000000938 0.005376420 9 8 -0.000140615 -0.004874302 -0.000022331 10 15 -0.000969287 -0.000002011 0.002141274 11 15 0.002462362 0.000002747 -0.002624018 12 17 0.000299483 -0.001009734 -0.000587008 13 17 0.000146966 0.000000886 0.001165683 14 17 0.000301823 0.001009871 -0.000588778 15 17 0.000258826 -0.000798869 -0.000631629 16 17 0.000827308 -0.000000592 0.003625522 17 17 0.000258084 0.000797956 -0.000630368 ------------------------------------------------------------------- Cartesian Forces: Max 0.011816107 RMS 0.002973255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006962006 RMS 0.002127729 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.41D+00 RLast= 4.42D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03088 0.04241 0.05395 Eigenvalues --- 0.06261 0.09700 0.12123 0.12373 0.12764 Eigenvalues --- 0.13485 0.13866 0.14880 0.15087 0.15471 Eigenvalues --- 0.15471 0.15497 0.15600 0.16538 0.17471 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25093 0.25322 0.25794 Eigenvalues --- 0.26028 0.26033 0.26033 0.26033 0.26548 Eigenvalues --- 0.26684 1.50787 1.62060 1.62064 1.62066 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38030217D-03. Quartic linear search produced a step of -0.03693. Iteration 1 RMS(Cart)= 0.05740596 RMS(Int)= 0.00070516 Iteration 2 RMS(Cart)= 0.00082086 RMS(Int)= 0.00005191 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86557 0.00221 0.00050 0.01324 0.01374 3.87931 R2 3.87399 0.00188 0.00042 0.01127 0.01169 3.88568 R3 3.98914 -0.00089 -0.00115 -0.00431 -0.00546 3.98368 R4 3.98914 -0.00089 -0.00115 -0.00431 -0.00546 3.98369 R5 4.86576 -0.00447 -0.00179 -0.03574 -0.03753 4.82823 R6 4.83488 -0.00349 -0.00087 -0.02728 -0.02815 4.80673 R7 2.25381 0.00515 0.00054 -0.00048 0.00006 2.25387 R8 2.25370 0.00507 0.00060 -0.00062 -0.00002 2.25369 R9 2.24936 0.00487 0.00066 -0.00076 -0.00011 2.24925 R10 2.24936 0.00487 0.00066 -0.00076 -0.00011 2.24925 R11 4.54445 0.00096 -0.00551 0.00665 0.00114 4.54559 R12 4.56168 -0.00328 -0.00586 -0.00825 -0.01411 4.54757 R13 4.54445 0.00096 -0.00551 0.00664 0.00113 4.54559 R14 4.55061 -0.00075 -0.00526 -0.00018 -0.00544 4.54517 R15 4.53096 0.00104 -0.00549 0.00718 0.00169 4.53265 R16 4.55061 -0.00075 -0.00526 -0.00018 -0.00544 4.54516 A1 1.51161 -0.00289 -0.00227 -0.00481 -0.00707 1.50454 A2 1.57207 -0.00039 0.00002 -0.00476 -0.00481 1.56725 A3 1.57213 -0.00039 0.00002 -0.00477 -0.00482 1.56731 A4 1.52364 0.00696 -0.00022 0.03066 0.03044 1.55408 A5 1.57598 -0.00065 -0.00013 -0.00461 -0.00475 1.57123 A6 1.57595 -0.00065 -0.00013 -0.00461 -0.00475 1.57119 A7 1.48454 0.00139 -0.00277 0.01228 0.00951 1.49405 A8 1.57019 0.00030 -0.00003 0.00407 0.00414 1.57433 A9 1.56580 0.00060 0.00014 0.00405 0.00431 1.57011 A10 1.57031 0.00030 -0.00003 0.00403 0.00410 1.57441 A11 1.56573 0.00060 0.00014 0.00408 0.00434 1.57007 A12 1.76339 -0.00547 0.00525 -0.03813 -0.03287 1.73052 A13 1.96453 0.00227 -0.00022 0.01210 0.01178 1.97632 A14 2.34548 -0.00586 -0.00073 -0.03390 -0.03462 2.31086 A15 1.96452 0.00227 -0.00022 0.01209 0.01178 1.97629 A16 1.69112 0.00163 -0.00022 0.00713 0.00692 1.69804 A17 1.68605 -0.00093 0.00277 0.00503 0.00759 1.69364 A18 1.69108 0.00163 -0.00022 0.00714 0.00693 1.69801 A19 2.11965 0.00012 -0.00106 -0.00358 -0.00472 2.11493 A20 2.03194 -0.00107 0.00006 0.00273 0.00280 2.03475 A21 2.11975 0.00011 -0.00106 -0.00362 -0.00476 2.11499 A22 1.67839 0.00104 0.00081 0.01043 0.01125 1.68964 A23 1.73969 -0.00088 0.00114 -0.01199 -0.01097 1.72872 A24 1.67832 0.00104 0.00080 0.01046 0.01128 1.68959 A25 3.23058 -0.00421 -0.00107 -0.01521 -0.01627 3.21431 A26 3.21928 -0.00256 -0.00111 -0.00881 -0.00993 3.20935 A27 3.15824 -0.00020 -0.00007 -0.00076 -0.00083 3.15740 A28 3.15823 -0.00020 -0.00007 -0.00076 -0.00083 3.15739 A29 3.14168 0.00000 0.00000 -0.00002 -0.00002 3.14166 A30 3.14165 0.00000 0.00000 -0.00002 -0.00002 3.14163 A31 3.13139 0.00125 0.00027 0.00868 0.00890 3.14029 A32 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.15926 -0.00032 -0.00021 -0.00106 -0.00127 3.15799 A35 3.12393 0.00032 0.00021 0.00106 0.00127 3.12520 D1 0.94166 0.00072 0.00157 0.00995 0.01156 0.95323 D2 -3.14152 0.00000 -0.00001 -0.00004 -0.00005 -3.14157 D3 -0.94161 -0.00072 -0.00158 -0.01002 -0.01165 -0.95326 D4 2.51772 0.00005 0.00144 0.00496 0.00647 2.52418 D5 -1.56547 -0.00068 -0.00013 -0.00503 -0.00514 -1.57061 D6 0.63444 -0.00140 -0.00171 -0.01501 -0.01674 0.61770 D7 -0.63435 0.00140 0.00169 0.01494 0.01665 -0.61769 D8 1.56565 0.00068 0.00012 0.00495 0.00505 1.57070 D9 -2.51762 -0.00005 -0.00146 -0.00503 -0.00656 -2.52418 D10 -2.19988 0.00072 0.00157 0.00994 0.01155 -2.18833 D11 0.00012 0.00000 -0.00001 -0.00005 -0.00006 0.00006 D12 2.20003 -0.00072 -0.00158 -0.01003 -0.01166 2.18837 D13 2.03135 0.00061 0.00030 0.01458 0.01486 2.04621 D14 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D15 -2.03125 -0.00061 -0.00031 -0.01468 -0.01497 -2.04622 D16 0.45905 0.00106 0.00028 0.01970 0.01990 0.47895 D17 -1.57226 0.00045 -0.00002 0.00507 0.00499 -1.56727 D18 2.67963 -0.00016 -0.00033 -0.00956 -0.00993 2.66970 D19 -2.67946 0.00016 0.00031 0.00946 0.00981 -2.66966 D20 1.57241 -0.00045 0.00001 -0.00517 -0.00510 1.56731 D21 -0.45888 -0.00106 -0.00030 -0.01980 -0.02002 -0.47890 D22 -1.11016 0.00061 0.00030 0.01456 0.01484 -1.09532 D23 -3.14146 0.00000 -0.00001 -0.00007 -0.00007 -3.14154 D24 1.11043 -0.00061 -0.00031 -0.01470 -0.01499 1.09544 Item Value Threshold Converged? Maximum Force 0.006962 0.002500 NO RMS Force 0.002128 0.001667 NO Maximum Displacement 0.215068 0.010000 NO RMS Displacement 0.057438 0.006667 NO Predicted change in Energy=-7.091870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.016003 -0.000023 0.019260 2 6 0 0.140721 0.000029 2.066112 3 6 0 2.040104 -0.000024 -0.001638 4 6 0 -0.016835 2.108039 0.026762 5 6 0 -0.016767 -2.108085 0.026752 6 8 0 -0.003769 3.297976 0.050838 7 8 0 3.230725 -0.000040 0.067012 8 8 0 0.317936 0.000080 3.245569 9 8 0 -0.003664 -3.298021 0.050810 10 15 0 0.153992 0.000086 -2.530068 11 15 0 -2.548591 -0.000115 0.255826 12 17 0 -3.875975 1.829440 -0.566220 13 17 0 -3.417766 -0.000114 2.491380 14 17 0 -3.875958 -1.829736 -0.566098 15 17 0 1.494200 -1.801940 -3.391813 16 17 0 -1.511097 0.000205 -4.267475 17 17 0 1.494151 1.802242 -3.391609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.052844 0.000000 3 C 2.056213 2.807712 0.000000 4 C 2.108075 2.937257 2.945460 0.000000 5 C 2.108075 2.937335 2.945410 4.216124 0.000000 6 O 3.298172 3.867643 3.880331 1.190252 5.406130 7 O 3.247079 3.680289 1.192599 3.871984 3.871909 8 O 3.243545 1.192695 3.675624 3.862160 3.862274 9 O 3.298173 3.867742 3.880274 5.406130 1.190252 10 P 2.554989 4.596199 3.154421 3.318136 3.318263 11 P 2.543612 3.241841 4.595911 3.302510 3.302444 12 Cl 4.311508 5.139044 6.218173 3.914359 5.545196 13 Cl 4.205160 3.583809 6.000291 4.699467 4.699439 14 Cl 4.311583 5.139094 6.218219 5.545303 3.914372 15 Cl 4.142830 5.904909 3.877911 5.409050 3.750111 16 Cl 4.539978 6.545444 5.550530 5.011612 5.011815 17 Cl 4.142795 5.904784 3.877903 3.749914 5.409134 6 7 8 9 10 6 O 0.000000 7 O 4.619428 0.000000 8 O 4.602817 4.311329 0.000000 9 O 6.595997 4.619331 4.602975 0.000000 10 P 4.190708 4.026302 5.777963 4.190859 0.000000 11 P 4.170797 5.782399 4.141924 4.170715 3.881386 12 Cl 4.187045 7.365675 5.955265 6.454950 4.841886 13 Cl 5.337511 7.076722 3.811073 5.337478 6.162175 14 Cl 6.455067 7.365702 5.955315 4.187016 4.842099 15 Cl 6.332843 4.269173 6.977514 4.041473 2.405423 16 Cl 5.638720 6.424380 7.732476 5.638992 2.406472 17 Cl 4.041216 4.269189 6.977349 6.332960 2.405420 11 12 13 14 15 11 P 0.000000 12 Cl 2.405199 0.000000 13 Cl 2.398577 3.592512 0.000000 14 Cl 2.405198 3.659175 3.592441 0.000000 15 Cl 5.735503 7.071752 7.873116 6.068281 0.000000 16 Cl 4.640759 4.757945 7.022643 4.758303 3.611968 17 Cl 5.735507 6.068098 7.873055 7.071976 3.604182 16 17 16 Cl 0.000000 17 Cl 3.611924 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 -0.014233 0.980621 0.000002 2 6 0 -1.344024 2.544534 -0.000158 3 6 0 1.460624 2.413384 0.000061 4 6 0 -0.019983 0.985321 -2.108060 5 6 0 -0.020174 0.985445 2.108064 6 8 0 -0.027585 1.011594 -3.297998 7 8 0 2.257810 3.300394 0.000106 8 8 0 -2.048572 3.506893 -0.000268 9 8 0 -0.027875 1.011779 3.298000 10 15 0 1.901345 -0.710098 0.000038 11 15 0 -1.979304 -0.634452 0.000013 12 17 0 -2.343076 -2.152810 -1.829534 13 17 0 -4.170492 0.341182 -0.000136 14 17 0 -2.343364 -2.152639 1.829642 15 17 0 3.459701 -0.378456 1.802149 16 17 0 1.942106 -3.116224 -0.000030 17 17 0 3.459732 -0.378417 -1.802033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2206544 0.1528492 0.1342278 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.8341327124 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= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5042. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.524131238 A.U. after 20 cycles Convg = 0.1668D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5042. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.005342485 0.000000133 -0.003323315 2 6 0.001585503 -0.000002085 -0.003896708 3 6 -0.003892435 0.000001402 0.001557604 4 6 0.000578052 -0.004944929 0.000011661 5 6 0.000578411 0.004944702 0.000010925 6 8 0.000087252 0.004947229 0.000163986 7 8 0.004537065 -0.000000298 -0.000574742 8 8 -0.000385313 0.000000485 0.004521649 9 8 0.000087543 -0.004947000 0.000163939 10 15 -0.001299126 -0.000001298 0.001915568 11 15 0.002024830 0.000001789 -0.001905705 12 17 0.000105309 -0.000710941 -0.000227320 13 17 -0.000171580 0.000000489 0.000984537 14 17 0.000106845 0.000710958 -0.000228415 15 17 0.000330730 -0.000444482 -0.000756042 16 17 0.000738604 -0.000000479 0.002338064 17 17 0.000330796 0.000444322 -0.000755686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342485 RMS 0.002160032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004950197 RMS 0.001545914 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.58D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03329 0.03571 0.05327 Eigenvalues --- 0.05466 0.07927 0.10082 0.12508 0.12584 Eigenvalues --- 0.13244 0.13933 0.14674 0.14838 0.15236 Eigenvalues --- 0.15471 0.15471 0.15628 0.16182 0.16345 Eigenvalues --- 0.24446 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25082 0.25337 0.25839 Eigenvalues --- 0.26023 0.26032 0.26033 0.26033 0.26117 Eigenvalues --- 0.28810 1.43752 1.62060 1.62063 1.62176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.27855512D-04. Quartic linear search produced a step of 1.09270. Iteration 1 RMS(Cart)= 0.08658842 RMS(Int)= 0.00175052 Iteration 2 RMS(Cart)= 0.00200544 RMS(Int)= 0.00016228 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00016228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87931 0.00072 0.01501 -0.00417 0.01085 3.89016 R2 3.88568 0.00063 0.01278 -0.00314 0.00964 3.89532 R3 3.98368 0.00000 -0.00596 0.00603 0.00007 3.98375 R4 3.98369 0.00000 -0.00596 0.00603 0.00007 3.98375 R5 4.82823 -0.00273 -0.04101 -0.01146 -0.05248 4.77575 R6 4.80673 -0.00218 -0.03076 -0.00936 -0.04012 4.76661 R7 2.25387 0.00441 0.00006 0.00191 0.00198 2.25584 R8 2.25369 0.00450 -0.00002 0.00203 0.00201 2.25570 R9 2.24925 0.00495 -0.00012 0.00270 0.00258 2.25183 R10 2.24925 0.00495 -0.00012 0.00270 0.00258 2.25183 R11 4.54559 0.00079 0.00124 0.00550 0.00675 4.55234 R12 4.54757 -0.00220 -0.01542 -0.00370 -0.01912 4.52846 R13 4.54559 0.00079 0.00124 0.00551 0.00674 4.55233 R14 4.54517 -0.00052 -0.00594 0.00068 -0.00527 4.53990 R15 4.53265 0.00098 0.00185 0.00675 0.00859 4.54125 R16 4.54516 -0.00052 -0.00595 0.00068 -0.00527 4.53989 A1 1.50454 0.00005 -0.00773 0.01271 0.00497 1.50951 A2 1.56725 -0.00018 -0.00526 0.00047 -0.00494 1.56231 A3 1.56731 -0.00018 -0.00527 0.00047 -0.00496 1.56235 A4 1.55408 0.00212 0.03326 -0.00599 0.02727 1.58134 A5 1.57123 -0.00038 -0.00519 -0.00119 -0.00641 1.56481 A6 1.57119 -0.00038 -0.00519 -0.00119 -0.00641 1.56479 A7 1.49405 0.00204 0.01039 0.01353 0.02392 1.51797 A8 1.57433 0.00013 0.00453 -0.00064 0.00424 1.57857 A9 1.57011 0.00038 0.00471 0.00125 0.00627 1.57637 A10 1.57441 0.00012 0.00448 -0.00066 0.00418 1.57859 A11 1.57007 0.00038 0.00474 0.00126 0.00630 1.57637 A12 1.73052 -0.00421 -0.03592 -0.02024 -0.05616 1.67436 A13 1.97632 0.00215 0.01287 0.00985 0.02240 1.99872 A14 2.31086 -0.00401 -0.03783 -0.01327 -0.05096 2.25990 A15 1.97629 0.00215 0.01287 0.00986 0.02241 1.99870 A16 1.69804 0.00069 0.00756 0.00072 0.00840 1.70644 A17 1.69364 -0.00143 0.00830 -0.00918 -0.00168 1.69197 A18 1.69801 0.00069 0.00757 0.00073 0.00842 1.70643 A19 2.11493 0.00034 -0.00516 0.00315 -0.00218 2.11275 A20 2.03475 -0.00047 0.00306 -0.00114 0.00195 2.03670 A21 2.11499 0.00033 -0.00520 0.00313 -0.00223 2.11276 A22 1.68964 0.00032 0.01229 -0.00202 0.01029 1.69993 A23 1.72872 -0.00086 -0.01199 -0.00294 -0.01519 1.71353 A24 1.68959 0.00032 0.01232 -0.00201 0.01033 1.69993 A25 3.21431 -0.00238 -0.01778 -0.00413 -0.02192 3.19239 A26 3.20935 -0.00187 -0.01085 -0.00578 -0.01662 3.19273 A27 3.15740 0.00014 -0.00091 0.00196 0.00105 3.15846 A28 3.15739 0.00014 -0.00091 0.00196 0.00105 3.15845 A29 3.14166 0.00000 -0.00003 -0.00001 -0.00004 3.14162 A30 3.14163 0.00000 -0.00002 -0.00001 -0.00002 3.14161 A31 3.14029 0.00075 0.00973 0.00254 0.01227 3.15257 A32 3.14161 0.00000 0.00001 0.00000 0.00001 3.14162 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A34 3.15799 0.00006 -0.00139 0.00183 0.00044 3.15843 A35 3.12520 -0.00006 0.00139 -0.00183 -0.00044 3.12476 D1 0.95323 0.00041 0.01263 0.00053 0.01333 0.96656 D2 -3.14157 0.00000 -0.00005 0.00026 0.00021 -3.14136 D3 -0.95326 -0.00041 -0.01273 0.00003 -0.01287 -0.96613 D4 2.52418 0.00002 0.00707 -0.00057 0.00677 2.53095 D5 -1.57061 -0.00039 -0.00562 -0.00084 -0.00636 -1.57697 D6 0.61770 -0.00080 -0.01830 -0.00107 -0.01944 0.59826 D7 -0.61769 0.00080 0.01820 0.00162 0.01988 -0.59781 D8 1.57070 0.00039 0.00551 0.00135 0.00676 1.57746 D9 -2.52418 -0.00002 -0.00716 0.00112 -0.00632 -2.53050 D10 -2.18833 0.00041 0.01262 0.00052 0.01331 -2.17502 D11 0.00006 0.00000 -0.00006 0.00025 0.00019 0.00025 D12 2.18837 -0.00041 -0.01274 0.00002 -0.01289 2.17547 D13 2.04621 0.00032 0.01624 -0.00096 0.01523 2.06145 D14 -0.00001 0.00000 -0.00005 0.00030 0.00024 0.00024 D15 -2.04622 -0.00032 -0.01635 0.00156 -0.01476 -2.06097 D16 0.47895 0.00051 0.02175 -0.00142 0.02013 0.49907 D17 -1.56727 0.00019 0.00545 -0.00016 0.00513 -1.56214 D18 2.66970 -0.00013 -0.01085 0.00110 -0.00986 2.65984 D19 -2.66966 0.00013 0.01072 -0.00051 0.01032 -2.65933 D20 1.56731 -0.00019 -0.00558 0.00075 -0.00467 1.56264 D21 -0.47890 -0.00051 -0.02188 0.00201 -0.01967 -0.49857 D22 -1.09532 0.00032 0.01621 -0.00097 0.01520 -1.08012 D23 -3.14154 0.00000 -0.00008 0.00029 0.00021 -3.14133 D24 1.09544 -0.00032 -0.01638 0.00154 -0.01479 1.08065 Item Value Threshold Converged? Maximum Force 0.004950 0.002500 NO RMS Force 0.001546 0.001667 YES Maximum Displacement 0.345309 0.010000 NO RMS Displacement 0.086644 0.006667 NO Predicted change in Energy=-7.168121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.007112 -0.000008 0.042022 2 6 0 0.153301 -0.000051 2.095407 3 6 0 2.068325 0.000058 0.021836 4 6 0 0.019825 2.107995 0.059087 5 6 0 0.020014 -2.108012 0.058912 6 8 0 0.041251 3.299033 0.089538 7 8 0 3.260969 0.000077 0.071172 8 8 0 0.298427 -0.000051 3.280293 9 8 0 0.041547 -3.299050 0.089252 10 15 0 0.115845 0.000130 -2.482859 11 15 0 -2.510649 -0.000129 0.194600 12 17 0 -3.806319 1.815176 -0.698422 13 17 0 -3.458352 0.000280 2.402962 14 17 0 -3.806106 -1.815963 -0.697646 15 17 0 1.402988 -1.803465 -3.428141 16 17 0 -1.666423 0.000588 -4.084745 17 17 0 1.403647 1.803391 -3.427870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058583 0.000000 3 C 2.061312 2.822590 0.000000 4 C 2.108111 2.933986 2.939582 0.000000 5 C 2.108111 2.934038 2.939543 4.216007 0.000000 6 O 3.299560 3.862644 3.872577 1.191619 5.407173 7 O 3.253988 3.708791 1.193664 3.866327 3.866262 8 O 3.251349 1.193741 3.708110 3.859747 3.859833 9 O 3.299560 3.862712 3.872530 5.407173 1.191619 10 P 2.527221 4.578419 3.175795 3.303605 3.303641 11 P 2.522380 3.272567 4.582232 3.296339 3.296336 12 Cl 4.287821 5.174855 6.190709 3.911387 5.532250 13 Cl 4.193267 3.624724 6.017801 4.694032 4.694518 14 Cl 4.287824 5.174513 6.190681 5.532435 3.911121 15 Cl 4.152463 5.943366 3.949394 5.419725 3.763628 16 Cl 4.453193 6.442490 5.550888 4.945295 4.945721 17 Cl 4.152433 5.943262 3.948960 3.763857 5.419516 6 7 8 9 10 6 O 0.000000 7 O 4.609776 0.000000 8 O 4.596848 4.367507 0.000000 9 O 6.598083 4.609690 4.596969 0.000000 10 P 4.183963 4.051528 5.766044 4.184001 0.000000 11 P 4.172254 5.772938 4.172818 4.172251 3.750635 12 Cl 4.198394 7.337127 5.997847 6.448397 4.675680 13 Cl 5.336752 7.112420 3.857862 5.337427 6.053605 14 Cl 6.448643 7.337072 5.997393 4.197998 4.676204 15 Cl 6.345383 4.353165 7.033878 4.057382 2.408994 16 Cl 5.587534 6.445995 7.622626 5.588115 2.396356 17 Cl 4.057737 4.352572 7.033731 6.345106 2.408989 11 12 13 14 15 11 P 0.000000 12 Cl 2.402413 0.000000 13 Cl 2.403124 3.610197 0.000000 14 Cl 2.402408 3.631140 3.610186 0.000000 15 Cl 5.629638 6.905274 7.803069 5.881361 0.000000 16 Cl 4.361825 4.397621 6.730629 4.398925 3.620362 17 Cl 5.629981 5.881647 7.803131 6.906184 3.606856 16 17 16 Cl 0.000000 17 Cl 3.620347 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 -0.006502 1.023359 -0.000002 2 6 0 -1.336500 2.594623 -0.000051 3 6 0 1.482330 2.448978 0.000011 4 6 0 -0.009202 1.044434 -2.108005 5 6 0 -0.009198 1.044475 2.108002 6 8 0 -0.015076 1.081180 -3.299043 7 8 0 2.301159 3.317512 0.000034 8 8 0 -2.060484 3.543761 -0.000102 9 8 0 -0.015061 1.081236 3.299040 10 15 0 1.835293 -0.707142 -0.000015 11 15 0 -1.914475 -0.626501 0.000019 12 17 0 -2.217467 -2.170660 -1.815293 13 17 0 -4.135390 0.291398 -0.000531 14 17 0 -2.218075 -2.169926 1.815847 15 17 0 3.416510 -0.484188 1.803674 16 17 0 1.679292 -3.098415 -0.000463 17 17 0 3.417009 -0.483562 -1.803182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2177750 0.1585165 0.1372119 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.6841331330 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= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5052. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.524871770 A.U. after 16 cycles Convg = 0.8882D-09 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5052. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000258724 0.000002113 -0.000549192 2 6 -0.000437710 -0.000001149 -0.001128025 3 6 -0.001603558 0.000000243 0.000655744 4 6 -0.000167209 -0.001467479 -0.000198561 5 6 -0.000167442 0.001466418 -0.000198268 6 8 0.000254211 0.001628564 0.000167593 7 8 0.001576170 0.000000196 -0.000405370 8 8 -0.000089319 -0.000000071 0.001401318 9 8 0.000254249 -0.001627686 0.000167628 10 15 -0.000027239 -0.000001790 -0.000218601 11 15 -0.000253322 0.000001951 -0.000304776 12 17 0.000050239 -0.000390547 0.000200716 13 17 -0.000309755 -0.000000101 0.000280171 14 17 0.000049529 0.000389441 0.000198761 15 17 -0.000010972 0.000038007 -0.000526587 16 17 0.000634712 -0.000000441 0.000983299 17 17 -0.000011305 -0.000037668 -0.000525848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628564 RMS 0.000657917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001746928 RMS 0.000619424 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.03D+00 RLast= 1.36D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03656 0.03875 0.05167 Eigenvalues --- 0.05248 0.07850 0.10235 0.12595 0.13099 Eigenvalues --- 0.13158 0.14068 0.14520 0.14710 0.15075 Eigenvalues --- 0.15471 0.15475 0.15575 0.15635 0.16275 Eigenvalues --- 0.24201 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25013 0.25125 0.25279 0.25832 Eigenvalues --- 0.26029 0.26032 0.26033 0.26033 0.26259 Eigenvalues --- 0.30892 1.41174 1.62060 1.62065 1.62177 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.55792000D-05. Quartic linear search produced a step of 0.19236. Iteration 1 RMS(Cart)= 0.02280171 RMS(Int)= 0.00017206 Iteration 2 RMS(Cart)= 0.00018364 RMS(Int)= 0.00004027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89016 0.00024 0.00209 0.00202 0.00410 3.89426 R2 3.89532 -0.00003 0.00185 -0.00003 0.00182 3.89714 R3 3.98375 0.00016 0.00001 0.00065 0.00067 3.98442 R4 3.98375 0.00016 0.00001 0.00066 0.00067 3.98442 R5 4.77575 0.00031 -0.01009 0.00389 -0.00621 4.76955 R6 4.76661 0.00049 -0.00772 0.00550 -0.00221 4.76439 R7 2.25584 0.00138 0.00038 0.00044 0.00082 2.25667 R8 2.25570 0.00156 0.00039 0.00055 0.00094 2.25664 R9 2.25183 0.00164 0.00050 0.00053 0.00103 2.25286 R10 2.25183 0.00164 0.00050 0.00053 0.00103 2.25286 R11 4.55234 0.00017 0.00130 0.00049 0.00179 4.55413 R12 4.52846 -0.00113 -0.00368 -0.00438 -0.00806 4.52040 R13 4.55233 0.00017 0.00130 0.00049 0.00179 4.55412 R14 4.53990 -0.00040 -0.00101 -0.00164 -0.00265 4.53725 R15 4.54125 0.00038 0.00165 0.00128 0.00293 4.54418 R16 4.53989 -0.00039 -0.00101 -0.00163 -0.00264 4.53725 A1 1.50951 0.00100 0.00096 0.00384 0.00479 1.51431 A2 1.56231 -0.00003 -0.00095 -0.00039 -0.00135 1.56096 A3 1.56235 -0.00003 -0.00095 -0.00040 -0.00137 1.56098 A4 1.58134 -0.00175 0.00524 -0.00675 -0.00151 1.57983 A5 1.56481 -0.00012 -0.00123 -0.00082 -0.00206 1.56275 A6 1.56479 -0.00012 -0.00123 -0.00082 -0.00206 1.56273 A7 1.51797 0.00095 0.00460 0.00340 0.00800 1.52597 A8 1.57857 0.00003 0.00082 0.00035 0.00124 1.57981 A9 1.57637 0.00011 0.00121 0.00077 0.00202 1.57839 A10 1.57859 0.00003 0.00080 0.00034 0.00122 1.57981 A11 1.57637 0.00011 0.00121 0.00078 0.00203 1.57840 A12 1.67436 -0.00020 -0.01080 -0.00049 -0.01129 1.66307 A13 1.99872 0.00149 0.00431 0.00655 0.01078 2.00950 A14 2.25990 -0.00163 -0.00980 -0.00824 -0.01798 2.24193 A15 1.99870 0.00148 0.00431 0.00654 0.01077 2.00946 A16 1.70644 -0.00020 0.00162 -0.00160 0.00007 1.70650 A17 1.69197 -0.00120 -0.00032 -0.00145 -0.00201 1.68996 A18 1.70643 -0.00020 0.00162 -0.00160 0.00007 1.70650 A19 2.11275 0.00032 -0.00042 0.00124 0.00080 2.11356 A20 2.03670 0.00031 0.00038 0.00108 0.00145 2.03815 A21 2.11276 0.00032 -0.00043 0.00123 0.00079 2.11354 A22 1.69993 -0.00039 0.00198 -0.00169 0.00029 1.70022 A23 1.71353 -0.00045 -0.00292 -0.00129 -0.00424 1.70929 A24 1.69993 -0.00039 0.00199 -0.00168 0.00031 1.70023 A25 3.19239 -0.00060 -0.00422 -0.00227 -0.00649 3.18591 A26 3.19273 -0.00105 -0.00320 -0.00413 -0.00733 3.18540 A27 3.15846 0.00026 0.00020 0.00101 0.00121 3.15966 A28 3.15845 0.00026 0.00020 0.00101 0.00121 3.15966 A29 3.14162 0.00000 -0.00001 -0.00001 -0.00002 3.14160 A30 3.14161 0.00000 0.00000 0.00000 -0.00001 3.14160 A31 3.15257 0.00026 0.00236 0.00166 0.00405 3.15662 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A34 3.15843 0.00039 0.00008 0.00166 0.00174 3.16017 A35 3.12476 -0.00039 -0.00009 -0.00166 -0.00174 3.12301 D1 0.96656 0.00021 0.00256 0.00320 0.00582 0.97238 D2 -3.14136 0.00000 0.00004 -0.00018 -0.00014 -3.14150 D3 -0.96613 -0.00021 -0.00248 -0.00358 -0.00611 -0.97224 D4 2.53095 0.00009 0.00130 0.00239 0.00376 2.53472 D5 -1.57697 -0.00012 -0.00122 -0.00099 -0.00219 -1.57916 D6 0.59826 -0.00032 -0.00374 -0.00439 -0.00816 0.59010 D7 -0.59781 0.00032 0.00382 0.00401 0.00787 -0.58994 D8 1.57746 0.00012 0.00130 0.00063 0.00191 1.57937 D9 -2.53050 -0.00009 -0.00122 -0.00277 -0.00406 -2.53456 D10 -2.17502 0.00021 0.00256 0.00320 0.00581 -2.16921 D11 0.00025 0.00000 0.00004 -0.00018 -0.00015 0.00010 D12 2.17547 -0.00021 -0.00248 -0.00358 -0.00612 2.16936 D13 2.06145 0.00001 0.00293 -0.00061 0.00232 2.06377 D14 0.00024 0.00000 0.00005 -0.00026 -0.00022 0.00002 D15 -2.06097 -0.00001 -0.00284 0.00008 -0.00276 -2.06373 D16 0.49907 0.00004 0.00387 -0.00019 0.00366 0.50273 D17 -1.56214 0.00004 0.00099 0.00016 0.00112 -1.56101 D18 2.65984 0.00003 -0.00190 0.00050 -0.00142 2.65842 D19 -2.65933 -0.00003 0.00199 -0.00104 0.00096 -2.65837 D20 1.56264 -0.00004 -0.00090 -0.00070 -0.00157 1.56107 D21 -0.49857 -0.00004 -0.00378 -0.00036 -0.00411 -0.50268 D22 -1.08012 0.00000 0.00292 -0.00062 0.00230 -1.07782 D23 -3.14133 0.00000 0.00004 -0.00027 -0.00023 -3.14156 D24 1.08065 -0.00001 -0.00285 0.00007 -0.00278 1.07787 Item Value Threshold Converged? Maximum Force 0.001747 0.002500 YES RMS Force 0.000619 0.001667 YES Maximum Displacement 0.095362 0.010000 NO RMS Displacement 0.022785 0.006667 NO Predicted change in Energy=-6.660973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.015978 0.000000 0.046066 2 6 0 0.145692 -0.000012 2.102733 3 6 0 2.078212 0.000044 0.032661 4 6 0 0.033024 2.108302 0.065773 5 6 0 0.033157 -2.108304 0.065700 6 8 0 0.058476 3.299726 0.099178 7 8 0 3.271541 0.000053 0.077205 8 8 0 0.273582 0.000005 3.290041 9 8 0 0.058684 -3.299727 0.099055 10 15 0 0.112696 0.000047 -2.476016 11 15 0 -2.501562 -0.000070 0.182014 12 17 0 -3.792394 1.811055 -0.722656 13 17 0 -3.467595 -0.000069 2.384114 14 17 0 -3.792270 -1.811298 -0.722626 15 17 0 1.380108 -1.802512 -3.451856 16 17 0 -1.702218 0.000210 -4.034282 17 17 0 1.380292 1.802549 -3.451706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060754 0.000000 3 C 2.062277 2.831931 0.000000 4 C 2.108463 2.933750 2.937456 0.000000 5 C 2.108465 2.933779 2.937426 4.216606 0.000000 6 O 3.300427 3.861362 3.869323 1.192163 5.408192 7 O 3.255712 3.724742 1.194160 3.864303 3.864251 8 O 3.254188 1.194176 3.723871 3.859882 3.859942 9 O 3.300428 3.861400 3.869287 5.408192 1.192163 10 P 2.523935 4.578868 3.186960 3.303299 3.303300 11 P 2.521208 3.270645 4.582209 3.298919 3.298936 12 Cl 4.286555 5.174100 6.189853 3.917116 5.533328 13 Cl 4.195445 3.624227 6.023729 4.698326 4.698400 14 Cl 4.286541 5.174065 6.189828 5.533327 3.917085 15 Cl 4.164775 5.968773 3.984773 5.429808 3.779019 16 Cl 4.427351 6.409191 5.552628 4.926009 4.926176 17 Cl 4.164726 5.968690 3.984587 3.779058 5.429704 6 7 8 9 10 6 O 0.000000 7 O 4.605660 0.000000 8 O 4.595219 4.394324 0.000000 9 O 6.599452 4.605591 4.595303 0.000000 10 P 4.185982 4.061679 5.768302 4.185978 0.000000 11 P 4.177237 5.774055 4.166684 4.177258 3.728199 12 Cl 4.209603 7.336122 5.992813 6.451830 4.647983 13 Cl 5.342543 7.123047 3.849300 5.342648 6.036501 14 Cl 6.451834 7.336085 5.992784 4.209564 4.648021 15 Cl 6.355264 4.391016 7.065879 4.073914 2.409941 16 Cl 5.574257 6.453108 7.586138 5.574480 2.392092 17 Cl 4.074004 4.390788 7.065772 6.355137 2.409935 11 12 13 14 15 11 P 0.000000 12 Cl 2.401010 0.000000 13 Cl 2.404675 3.610774 0.000000 14 Cl 2.401009 3.622353 3.610788 0.000000 15 Cl 5.614372 6.874677 7.797921 5.848270 0.000000 16 Cl 4.291399 4.314495 6.656753 4.314736 3.617977 17 Cl 5.614459 5.848459 7.797964 6.874821 3.605061 16 17 16 Cl 0.000000 17 Cl 3.617968 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 -0.004279 1.035031 0.000002 2 6 0 -1.349122 2.596475 -0.000012 3 6 0 1.479845 2.466941 0.000005 4 6 0 -0.005810 1.061051 -2.108300 5 6 0 -0.005774 1.061069 2.108306 6 8 0 -0.010926 1.102737 -3.299723 7 8 0 2.302088 3.332928 0.000022 8 8 0 -2.087590 3.534942 -0.000045 9 8 0 -0.010865 1.102758 3.299729 10 15 0 1.827813 -0.700966 -0.000006 11 15 0 -1.899662 -0.627502 0.000012 12 17 0 -2.190358 -2.176731 -1.811129 13 17 0 -4.129757 0.272020 -0.000042 14 17 0 -2.190386 -2.176642 1.811224 15 17 0 3.416233 -0.512905 1.802596 16 17 0 1.619147 -3.083939 -0.000188 17 17 0 3.416355 -0.512650 -1.802466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2172544 0.1594578 0.1376202 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.6362810478 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= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5051. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.524955413 A.U. after 13 cycles Convg = 0.5028D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5051. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001065525 -0.000000465 0.000475428 2 6 -0.000559728 0.000000589 -0.000418537 3 6 -0.000768474 -0.000000066 0.000188846 4 6 -0.000302745 -0.000385943 -0.000222329 5 6 -0.000303609 0.000386795 -0.000222026 6 8 0.000253742 0.000416091 0.000120739 7 8 0.000456838 0.000000296 -0.000228301 8 8 -0.000044599 -0.000000516 0.000248127 9 8 0.000253843 -0.000416775 0.000120872 10 15 0.000417418 -0.000000242 -0.000382175 11 15 -0.000443125 -0.000000105 -0.000030210 12 17 -0.000010875 -0.000114144 0.000241977 13 17 -0.000180210 -0.000000151 0.000067090 14 17 -0.000011115 0.000114075 0.000241827 15 17 -0.000062457 0.000110735 -0.000281280 16 17 0.000301430 -0.000000215 0.000361924 17 17 -0.000061859 -0.000109959 -0.000281970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065525 RMS 0.000313013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001780563 RMS 0.000372801 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.26D+00 RLast= 3.84D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03767 0.04321 0.04652 Eigenvalues --- 0.05221 0.08988 0.10473 0.12549 0.12696 Eigenvalues --- 0.13292 0.13899 0.14102 0.14676 0.15081 Eigenvalues --- 0.15448 0.15471 0.15483 0.15646 0.16104 Eigenvalues --- 0.21457 0.24980 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25011 0.25052 0.25487 0.25795 Eigenvalues --- 0.26027 0.26031 0.26033 0.26033 0.26173 Eigenvalues --- 0.27850 1.39373 1.62060 1.62070 1.62146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.06315630D-05. Quartic linear search produced a step of 0.39954. Iteration 1 RMS(Cart)= 0.01040400 RMS(Int)= 0.00004205 Iteration 2 RMS(Cart)= 0.00004859 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89426 -0.00021 0.00164 -0.00138 0.00026 3.89452 R2 3.89714 -0.00031 0.00073 -0.00212 -0.00139 3.89574 R3 3.98442 0.00003 0.00027 -0.00035 -0.00008 3.98434 R4 3.98442 0.00003 0.00027 -0.00035 -0.00008 3.98434 R5 4.76955 0.00060 -0.00248 0.00531 0.00283 4.77238 R6 4.76439 0.00068 -0.00088 0.00598 0.00510 4.76949 R7 2.25667 0.00024 0.00033 0.00030 0.00062 2.25729 R8 2.25664 0.00045 0.00037 0.00044 0.00082 2.25745 R9 2.25286 0.00042 0.00041 0.00039 0.00080 2.25366 R10 2.25286 0.00043 0.00041 0.00039 0.00080 2.25366 R11 4.55413 0.00000 0.00072 -0.00029 0.00043 4.55456 R12 4.52040 -0.00047 -0.00322 -0.00211 -0.00533 4.51507 R13 4.55412 0.00000 0.00071 -0.00028 0.00043 4.55455 R14 4.53725 -0.00017 -0.00106 -0.00084 -0.00190 4.53535 R15 4.54418 0.00013 0.00117 0.00021 0.00138 4.54556 R16 4.53725 -0.00017 -0.00106 -0.00084 -0.00190 4.53535 A1 1.51431 0.00073 0.00192 0.00218 0.00410 1.51841 A2 1.56096 0.00004 -0.00054 0.00034 -0.00019 1.56077 A3 1.56098 0.00004 -0.00055 0.00033 -0.00020 1.56078 A4 1.57983 -0.00178 -0.00060 -0.00740 -0.00800 1.57183 A5 1.56275 -0.00005 -0.00082 -0.00040 -0.00122 1.56153 A6 1.56273 -0.00005 -0.00082 -0.00039 -0.00121 1.56152 A7 1.52597 0.00007 0.00320 -0.00094 0.00226 1.52823 A8 1.57981 -0.00004 0.00049 -0.00037 0.00014 1.57994 A9 1.57839 0.00004 0.00081 0.00036 0.00117 1.57956 A10 1.57981 -0.00004 0.00049 -0.00036 0.00013 1.57994 A11 1.57840 0.00004 0.00081 0.00035 0.00117 1.57957 A12 1.66307 0.00098 -0.00451 0.00615 0.00164 1.66472 A13 2.00950 0.00082 0.00431 0.00361 0.00787 2.01737 A14 2.24193 -0.00066 -0.00718 -0.00303 -0.01018 2.23175 A15 2.00946 0.00082 0.00430 0.00362 0.00788 2.01734 A16 1.70650 -0.00025 0.00003 -0.00183 -0.00177 1.70473 A17 1.68996 -0.00072 -0.00080 -0.00102 -0.00194 1.68802 A18 1.70650 -0.00025 0.00003 -0.00182 -0.00177 1.70473 A19 2.11356 0.00024 0.00032 0.00178 0.00209 2.11565 A20 2.03815 0.00019 0.00058 -0.00083 -0.00025 2.03790 A21 2.11354 0.00024 0.00031 0.00178 0.00209 2.11563 A22 1.70022 -0.00035 0.00012 -0.00265 -0.00253 1.69769 A23 1.70929 -0.00019 -0.00169 0.00136 -0.00033 1.70896 A24 1.70023 -0.00035 0.00012 -0.00265 -0.00253 1.69771 A25 3.18591 -0.00017 -0.00259 -0.00089 -0.00348 3.18243 A26 3.18540 -0.00054 -0.00293 -0.00230 -0.00523 3.18018 A27 3.15966 0.00022 0.00048 0.00091 0.00139 3.16106 A28 3.15966 0.00022 0.00048 0.00091 0.00139 3.16105 A29 3.14160 0.00000 -0.00001 0.00000 -0.00001 3.14160 A30 3.14160 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.15662 0.00012 0.00162 0.00086 0.00249 3.15911 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A34 3.16017 0.00042 0.00070 0.00187 0.00257 3.16274 A35 3.12301 -0.00042 -0.00070 -0.00187 -0.00257 3.12044 D1 0.97238 0.00010 0.00233 0.00187 0.00422 0.97660 D2 -3.14150 0.00000 -0.00006 0.00004 -0.00002 -3.14152 D3 -0.97224 -0.00010 -0.00244 -0.00178 -0.00425 -0.97648 D4 2.53472 0.00005 0.00150 0.00148 0.00301 2.53773 D5 -1.57916 -0.00005 -0.00088 -0.00035 -0.00123 -1.58039 D6 0.59010 -0.00014 -0.00326 -0.00217 -0.00545 0.58465 D7 -0.58994 0.00014 0.00314 0.00225 0.00541 -0.58453 D8 1.57937 0.00005 0.00076 0.00042 0.00118 1.58054 D9 -2.53456 -0.00005 -0.00162 -0.00140 -0.00305 -2.53761 D10 -2.16921 0.00010 0.00232 0.00187 0.00422 -2.16500 D11 0.00010 0.00000 -0.00006 0.00004 -0.00002 0.00007 D12 2.16936 -0.00010 -0.00244 -0.00178 -0.00425 2.16511 D13 2.06377 -0.00012 0.00093 -0.00304 -0.00211 2.06165 D14 0.00002 0.00000 -0.00009 0.00006 -0.00002 0.00000 D15 -2.06373 0.00012 -0.00110 0.00316 0.00206 -2.06167 D16 0.50273 -0.00014 0.00146 -0.00332 -0.00186 0.50087 D17 -1.56101 -0.00003 0.00045 -0.00022 0.00023 -1.56078 D18 2.65842 0.00009 -0.00057 0.00288 0.00232 2.66074 D19 -2.65837 -0.00009 0.00039 -0.00276 -0.00238 -2.66074 D20 1.56107 0.00003 -0.00063 0.00034 -0.00029 1.56078 D21 -0.50268 0.00014 -0.00164 0.00344 0.00180 -0.50088 D22 -1.07782 -0.00012 0.00092 -0.00304 -0.00212 -1.07994 D23 -3.14156 0.00000 -0.00009 0.00006 -0.00003 3.14159 D24 1.07787 0.00012 -0.00111 0.00316 0.00206 1.07993 Item Value Threshold Converged? Maximum Force 0.001781 0.002500 YES RMS Force 0.000373 0.001667 YES Maximum Displacement 0.048880 0.010000 NO RMS Displacement 0.010395 0.006667 NO Predicted change in Energy=-3.353746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.019668 0.000003 0.044963 2 6 0 0.133249 -0.000014 2.102723 3 6 0 2.081200 0.000050 0.039285 4 6 0 0.039209 2.108237 0.065071 5 6 0 0.039329 -2.108232 0.065009 6 8 0 0.068263 3.299942 0.100516 7 8 0 3.275026 0.000063 0.082077 8 8 0 0.247715 -0.000002 3.291732 9 8 0 0.068450 -3.299936 0.100413 10 15 0 0.120192 0.000037 -2.478469 11 15 0 -2.500544 -0.000060 0.181451 12 17 0 -3.794991 1.810069 -0.717355 13 17 0 -3.465976 -0.000116 2.384610 14 17 0 -3.794874 -1.810239 -0.717427 15 17 0 1.377700 -1.801129 -3.470122 16 17 0 -1.706045 0.000152 -4.019078 17 17 0 1.377830 1.801174 -3.470001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060893 0.000000 3 C 2.061539 2.837656 0.000000 4 C 2.108421 2.933529 2.935105 0.000000 5 C 2.108422 2.933544 2.935089 4.216469 0.000000 6 O 3.300765 3.860411 3.865870 1.192586 5.408368 7 O 3.255570 3.735475 1.194593 3.862020 3.861986 8 O 3.254769 1.194506 3.733642 3.859986 3.860026 9 O 3.300765 3.860431 3.865851 5.408368 1.192586 10 P 2.525433 4.581211 3.191337 3.304642 3.304636 11 P 2.523906 3.260085 4.583949 3.302849 3.302863 12 Cl 4.290582 5.163363 6.195022 3.924562 5.537796 13 Cl 4.198055 3.610246 6.022600 4.702312 4.702325 14 Cl 4.290565 5.163363 6.194998 5.537775 3.924553 15 Cl 4.176620 5.987427 4.006881 5.438042 3.792454 16 Cl 4.415259 6.392140 5.550994 4.916321 4.916440 17 Cl 4.176577 5.987364 4.006728 3.792483 5.437954 6 7 8 9 10 6 O 0.000000 7 O 4.601399 0.000000 8 O 4.594094 4.412086 0.000000 9 O 6.599879 4.601354 4.594150 0.000000 10 P 4.188464 4.063173 5.771610 4.188452 0.000000 11 P 4.182743 5.776426 4.150516 4.182760 3.734090 12 Cl 4.220589 7.341687 5.974330 6.458102 4.659012 13 Cl 5.347739 7.123396 3.822875 5.347760 6.042362 14 Cl 6.458081 7.341655 5.974349 4.220585 4.658982 15 Cl 6.362784 4.411606 7.088272 4.087699 2.410167 16 Cl 5.568468 6.452174 7.567373 5.568629 2.389272 17 Cl 4.087770 4.411419 7.088190 6.362678 2.410163 11 12 13 14 15 11 P 0.000000 12 Cl 2.400003 0.000000 13 Cl 2.405404 3.606551 0.000000 14 Cl 2.400004 3.620308 3.606572 0.000000 15 Cl 5.623044 6.882966 7.809145 5.859432 0.000000 16 Cl 4.275006 4.305911 6.641128 4.305998 3.613233 17 Cl 5.623108 5.859626 7.809198 6.883011 3.602304 16 17 16 Cl 0.000000 17 Cl 3.613233 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 -0.003424 1.037113 0.000003 2 6 0 -1.363328 2.585641 0.000005 3 6 0 1.472235 2.476688 0.000005 4 6 0 -0.003507 1.065174 -2.108231 5 6 0 -0.003474 1.065170 2.108239 6 8 0 -0.007560 1.110835 -3.299935 7 8 0 2.294516 3.343237 0.000019 8 8 0 -2.114240 3.514606 -0.000014 9 8 0 -0.007504 1.110825 3.299943 10 15 0 1.835420 -0.693916 -0.000007 11 15 0 -1.898128 -0.630279 0.000007 12 17 0 -2.192758 -2.178361 -1.810145 13 17 0 -4.130134 0.266447 0.000021 14 17 0 -2.192706 -2.178368 1.810163 15 17 0 3.427513 -0.521260 1.801197 16 17 0 1.610551 -3.072582 -0.000151 17 17 0 3.427602 -0.521046 -1.801106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2174677 0.1591169 0.1374089 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.2855604050 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= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5052. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.524999860 A.U. after 13 cycles Convg = 0.4852D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5052. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000869312 -0.000000571 0.000620779 2 6 -0.000361373 0.000000920 0.000253284 3 6 0.000117529 -0.000000344 -0.000103427 4 6 -0.000311713 0.000450029 -0.000121091 5 6 -0.000312246 -0.000449443 -0.000120925 6 8 0.000209683 -0.000464576 0.000042378 7 8 -0.000377234 0.000000319 -0.000061170 8 8 -0.000009309 -0.000000552 -0.000508253 9 8 0.000209694 0.000464113 0.000042515 10 15 0.000501033 0.000000039 -0.000141983 11 15 -0.000187013 -0.000000428 -0.000054584 12 17 -0.000053312 0.000082914 0.000127059 13 17 -0.000036550 -0.000000174 -0.000000581 14 17 -0.000053455 -0.000082735 0.000127287 15 17 -0.000034424 0.000095718 -0.000049423 16 17 -0.000136584 -0.000000039 -0.000001771 17 17 -0.000034036 -0.000095190 -0.000050094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869312 RMS 0.000255237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000840651 RMS 0.000209067 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.33D+00 RLast= 2.61D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03572 0.03827 0.04615 Eigenvalues --- 0.05221 0.08589 0.10315 0.10520 0.12681 Eigenvalues --- 0.13279 0.13890 0.14105 0.14673 0.15057 Eigenvalues --- 0.15459 0.15463 0.15471 0.15761 0.15898 Eigenvalues --- 0.18138 0.24832 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 0.25005 0.25048 0.25727 0.25797 Eigenvalues --- 0.26027 0.26032 0.26033 0.26033 0.26537 Eigenvalues --- 0.27389 1.46902 1.62051 1.62060 1.62192 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19524120D-05. Quartic linear search produced a step of 0.69263. Iteration 1 RMS(Cart)= 0.00852292 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00002885 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89452 -0.00027 0.00018 -0.00183 -0.00165 3.89287 R2 3.89574 -0.00026 -0.00097 -0.00148 -0.00245 3.89329 R3 3.98434 -0.00002 -0.00006 -0.00022 -0.00027 3.98406 R4 3.98434 -0.00002 -0.00006 -0.00022 -0.00027 3.98407 R5 4.77238 0.00025 0.00196 0.00130 0.00326 4.77563 R6 4.76949 0.00034 0.00353 0.00210 0.00563 4.77512 R7 2.25729 -0.00051 0.00043 -0.00057 -0.00014 2.25715 R8 2.25745 -0.00038 0.00057 -0.00052 0.00005 2.25750 R9 2.25366 -0.00046 0.00055 -0.00060 -0.00004 2.25362 R10 2.25366 -0.00046 0.00055 -0.00060 -0.00004 2.25362 R11 4.55456 -0.00007 0.00030 -0.00034 -0.00004 4.55451 R12 4.51507 0.00010 -0.00369 0.00169 -0.00200 4.51306 R13 4.55455 -0.00007 0.00030 -0.00034 -0.00004 4.55451 R14 4.53535 0.00005 -0.00132 0.00071 -0.00061 4.53474 R15 4.54556 0.00001 0.00095 -0.00013 0.00083 4.54638 R16 4.53535 0.00005 -0.00132 0.00071 -0.00061 4.53474 A1 1.51841 0.00050 0.00284 0.00159 0.00443 1.52284 A2 1.56077 0.00004 -0.00013 0.00037 0.00024 1.56101 A3 1.56078 0.00004 -0.00014 0.00037 0.00024 1.56102 A4 1.57183 -0.00084 -0.00554 -0.00178 -0.00732 1.56451 A5 1.56153 -0.00001 -0.00084 0.00008 -0.00077 1.56077 A6 1.56152 -0.00001 -0.00084 0.00008 -0.00076 1.56076 A7 1.52823 -0.00020 0.00157 -0.00133 0.00023 1.52846 A8 1.57994 -0.00004 0.00009 -0.00036 -0.00027 1.57968 A9 1.57956 0.00001 0.00081 -0.00006 0.00075 1.58031 A10 1.57994 -0.00004 0.00009 -0.00036 -0.00027 1.57967 A11 1.57957 0.00001 0.00081 -0.00007 0.00074 1.58031 A12 1.66472 0.00053 0.00114 0.00152 0.00265 1.66737 A13 2.01737 0.00026 0.00545 0.00004 0.00546 2.02283 A14 2.23175 -0.00034 -0.00705 -0.00076 -0.00778 2.22397 A15 2.01734 0.00026 0.00546 0.00005 0.00547 2.02281 A16 1.70473 0.00002 -0.00123 0.00037 -0.00084 1.70389 A17 1.68802 -0.00025 -0.00134 0.00019 -0.00122 1.68680 A18 1.70473 0.00002 -0.00122 0.00037 -0.00084 1.70390 A19 2.11565 0.00010 0.00145 0.00086 0.00229 2.11794 A20 2.03790 0.00000 -0.00017 -0.00169 -0.00186 2.03604 A21 2.11563 0.00010 0.00145 0.00086 0.00230 2.11793 A22 1.69769 -0.00014 -0.00175 -0.00134 -0.00308 1.69461 A23 1.70896 0.00000 -0.00023 0.00227 0.00202 1.71098 A24 1.69771 -0.00014 -0.00175 -0.00134 -0.00309 1.69462 A25 3.18243 0.00008 -0.00241 0.00095 -0.00146 3.18097 A26 3.18018 -0.00009 -0.00362 0.00056 -0.00306 3.17712 A27 3.16106 0.00010 0.00096 0.00016 0.00112 3.16218 A28 3.16105 0.00010 0.00097 0.00016 0.00113 3.16218 A29 3.14160 0.00000 -0.00001 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.15911 0.00004 0.00172 -0.00009 0.00163 3.16074 A32 3.14162 0.00000 0.00000 0.00000 -0.00001 3.14161 A33 3.14161 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.16274 0.00038 0.00178 0.00145 0.00323 3.16597 A35 3.12044 -0.00038 -0.00178 -0.00145 -0.00323 3.11721 D1 0.97660 0.00002 0.00292 0.00009 0.00303 0.97962 D2 -3.14152 0.00000 -0.00001 -0.00007 -0.00009 3.14158 D3 -0.97648 -0.00002 -0.00294 -0.00023 -0.00318 -0.97967 D4 2.53773 0.00001 0.00209 0.00017 0.00228 2.54000 D5 -1.58039 -0.00001 -0.00085 0.00001 -0.00084 -1.58122 D6 0.58465 -0.00003 -0.00378 -0.00014 -0.00394 0.58071 D7 -0.58453 0.00003 0.00375 0.00000 0.00377 -0.58075 D8 1.58054 0.00001 0.00081 -0.00016 0.00066 1.58120 D9 -2.53761 -0.00001 -0.00211 -0.00031 -0.00244 -2.54005 D10 -2.16500 0.00002 0.00292 0.00009 0.00303 -2.16197 D11 0.00007 0.00000 -0.00002 -0.00007 -0.00009 -0.00001 D12 2.16511 -0.00002 -0.00294 -0.00023 -0.00319 2.16192 D13 2.06165 -0.00012 -0.00146 -0.00293 -0.00439 2.05726 D14 0.00000 0.00000 -0.00002 -0.00011 -0.00012 -0.00013 D15 -2.06167 0.00012 0.00143 0.00272 0.00415 -2.05752 D16 0.50087 -0.00015 -0.00129 -0.00328 -0.00457 0.49631 D17 -1.56078 -0.00003 0.00016 -0.00046 -0.00030 -1.56108 D18 2.66074 0.00008 0.00160 0.00236 0.00398 2.66471 D19 -2.66074 -0.00008 -0.00165 -0.00257 -0.00423 -2.66497 D20 1.56078 0.00003 -0.00020 0.00025 0.00004 1.56083 D21 -0.50088 0.00015 0.00125 0.00307 0.00432 -0.49656 D22 -1.07994 -0.00012 -0.00147 -0.00292 -0.00440 -1.08433 D23 3.14159 0.00000 -0.00002 -0.00010 -0.00013 3.14146 D24 1.07993 0.00012 0.00142 0.00272 0.00415 1.08407 Item Value Threshold Converged? Maximum Force 0.000841 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.041283 0.010000 NO RMS Displacement 0.008521 0.006667 NO Predicted change in Energy=-1.220879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.022026 0.000007 0.043536 2 6 0 0.121354 0.000012 2.101157 3 6 0 2.082268 0.000040 0.042950 4 6 0 0.043143 2.108086 0.063160 5 6 0 0.043217 -2.108072 0.063160 6 8 0 0.075857 3.299635 0.099874 7 8 0 3.276144 0.000051 0.085044 8 8 0 0.225869 0.000030 3.291009 9 8 0 0.075974 -3.299619 0.099872 10 15 0 0.128272 0.000004 -2.481386 11 15 0 -2.501104 -0.000034 0.181234 12 17 0 -3.799929 1.811557 -0.707394 13 17 0 -3.461691 -0.000322 2.386987 14 17 0 -3.799868 -1.811440 -0.707867 15 17 0 1.379831 -1.800095 -3.482403 16 17 0 -1.705661 -0.000053 -4.011170 17 17 0 1.379701 1.800215 -3.482363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060018 0.000000 3 C 2.060243 2.842780 0.000000 4 C 2.108276 2.933177 2.932967 0.000000 5 C 2.108276 2.933182 2.932963 4.216158 0.000000 6 O 3.300548 3.859367 3.862156 1.192563 5.407930 7 O 3.254383 3.743983 1.194617 3.859610 3.859595 8 O 3.253865 1.194433 3.741137 3.859573 3.859594 9 O 3.300548 3.859374 3.862151 5.407930 1.192563 10 P 2.527156 4.582549 3.192237 3.305445 3.305440 11 P 2.526885 3.250138 4.585458 3.306252 3.306257 12 Cl 4.295690 5.152293 6.200391 3.930761 5.543195 13 Cl 4.198577 3.594428 6.019135 4.704191 4.703951 14 Cl 4.295675 5.152472 6.200381 5.543095 3.930875 15 Cl 4.185241 6.000024 4.020201 5.443494 3.801631 16 Cl 4.407442 6.379541 5.548361 4.909453 4.909428 17 Cl 4.185211 5.999989 4.020206 3.801566 5.443494 6 7 8 9 10 6 O 0.000000 7 O 4.596663 0.000000 8 O 4.592738 4.425199 0.000000 9 O 6.599254 4.596643 4.592768 0.000000 10 P 4.189656 4.061485 5.773220 4.189647 0.000000 11 P 4.187501 5.778049 4.136071 4.187507 3.742080 12 Cl 4.229394 7.347130 5.956166 6.465170 4.675418 13 Cl 5.351154 7.120207 3.796756 5.350825 6.048875 14 Cl 6.465043 7.347119 5.956425 4.229571 4.675145 15 Cl 6.367127 4.423031 7.102900 4.096499 2.410143 16 Cl 5.564390 6.449601 7.553320 5.564353 2.388211 17 Cl 4.096424 4.423062 7.102856 6.367136 2.410143 11 12 13 14 15 11 P 0.000000 12 Cl 2.399681 0.000000 13 Cl 2.405841 3.601737 0.000000 14 Cl 2.399683 3.622997 3.601754 0.000000 15 Cl 5.632416 6.897435 7.818519 5.876007 0.000000 16 Cl 4.267199 4.310780 6.634761 4.310294 3.611095 17 Cl 5.632361 5.876151 7.818585 6.897087 3.600310 16 17 16 Cl 0.000000 17 Cl 3.611103 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 0.001901 1.037421 -0.000005 2 6 0 1.372923 2.574942 -0.000011 3 6 0 -1.468296 2.480722 -0.000013 4 6 0 0.000564 1.066254 2.108074 5 6 0 0.000559 1.066234 -2.108084 6 8 0 0.002940 1.115391 3.299622 7 8 0 -2.290515 3.347363 -0.000026 8 8 0 2.132153 3.497027 0.000000 9 8 0 0.002929 1.115358 -3.299633 10 15 0 -1.843239 -0.689419 0.000001 11 15 0 1.898407 -0.632434 0.000004 12 17 0 2.202266 -2.176508 1.811625 13 17 0 4.129380 0.268028 -0.000275 14 17 0 2.201932 -2.176866 -1.811372 15 17 0 -3.437552 -0.526547 -1.800119 16 17 0 -1.606902 -3.065907 -0.000013 17 17 0 -3.437472 -0.526548 1.800191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2177611 0.1586644 0.1371884 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.0723847418 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= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5053. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.525014274 A.U. after 20 cycles Convg = 0.1128D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5053. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000195399 -0.000000637 0.000093126 2 6 -0.000065807 0.000001016 0.000273244 3 6 0.000264769 -0.000000523 -0.000102801 4 6 -0.000236411 0.000359279 0.000011930 5 6 -0.000236827 -0.000358677 0.000011928 6 8 0.000151666 -0.000367487 -0.000013112 7 8 -0.000290080 0.000000297 0.000030673 8 8 0.000044519 -0.000000465 -0.000320990 9 8 0.000151733 0.000367014 -0.000013043 10 15 0.000381229 0.000000470 0.000031406 11 15 0.000027684 -0.000001280 -0.000013288 12 17 -0.000043471 0.000115488 -0.000001792 13 17 0.000046683 -0.000000036 -0.000004966 14 17 -0.000043363 -0.000114902 -0.000000770 15 17 -0.000009444 0.000072600 0.000087699 16 17 -0.000329084 0.000000233 -0.000156217 17 17 -0.000009196 -0.000072390 0.000086972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381229 RMS 0.000166930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363418 RMS 0.000114332 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 1.18D+00 RLast= 2.38D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03068 0.03874 0.04176 Eigenvalues --- 0.05243 0.08365 0.10312 0.10491 0.12668 Eigenvalues --- 0.13253 0.13793 0.14104 0.14671 0.15078 Eigenvalues --- 0.15435 0.15471 0.15484 0.15635 0.15900 Eigenvalues --- 0.17963 0.24705 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25003 0.25023 0.25165 0.25602 0.25818 Eigenvalues --- 0.26027 0.26033 0.26033 0.26034 0.26514 Eigenvalues --- 0.29318 1.43320 1.62038 1.62060 1.62206 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84176921D-06. Quartic linear search produced a step of 0.04660. Iteration 1 RMS(Cart)= 0.00188749 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89287 -0.00005 -0.00008 -0.00036 -0.00044 3.89243 R2 3.89329 -0.00003 -0.00011 -0.00021 -0.00033 3.89297 R3 3.98406 -0.00001 -0.00001 0.00001 0.00000 3.98406 R4 3.98407 -0.00001 -0.00001 0.00001 0.00000 3.98406 R5 4.77563 -0.00005 0.00015 0.00027 0.00042 4.77605 R6 4.77512 0.00001 0.00026 0.00052 0.00078 4.77590 R7 2.25715 -0.00032 -0.00001 -0.00019 -0.00020 2.25696 R8 2.25750 -0.00029 0.00000 -0.00018 -0.00018 2.25732 R9 2.25362 -0.00036 0.00000 -0.00022 -0.00023 2.25339 R10 2.25362 -0.00036 0.00000 -0.00022 -0.00023 2.25339 R11 4.55451 -0.00009 0.00000 -0.00033 -0.00033 4.55418 R12 4.51306 0.00035 -0.00009 0.00163 0.00154 4.51460 R13 4.55451 -0.00009 0.00000 -0.00033 -0.00033 4.55418 R14 4.53474 0.00011 -0.00003 0.00057 0.00054 4.53528 R15 4.54638 -0.00003 0.00004 -0.00012 -0.00008 4.54630 R16 4.53474 0.00011 -0.00003 0.00057 0.00054 4.53528 A1 1.52284 -0.00001 0.00021 -0.00013 0.00008 1.52292 A2 1.56101 0.00000 0.00001 0.00005 0.00006 1.56107 A3 1.56102 0.00000 0.00001 0.00005 0.00006 1.56108 A4 1.56451 0.00003 -0.00034 -0.00012 -0.00046 1.56405 A5 1.56077 0.00000 -0.00004 0.00008 0.00005 1.56081 A6 1.56076 0.00000 -0.00004 0.00008 0.00005 1.56081 A7 1.52846 -0.00015 0.00001 -0.00073 -0.00072 1.52774 A8 1.57968 0.00000 -0.00001 -0.00005 -0.00006 1.57961 A9 1.58031 0.00000 0.00003 -0.00008 -0.00004 1.58026 A10 1.57967 0.00000 -0.00001 -0.00005 -0.00006 1.57962 A11 1.58031 0.00000 0.00003 -0.00008 -0.00005 1.58026 A12 1.66737 0.00012 0.00012 0.00098 0.00110 1.66847 A13 2.02283 -0.00009 0.00025 -0.00074 -0.00048 2.02235 A14 2.22397 -0.00015 -0.00036 0.00039 0.00003 2.22399 A15 2.02281 -0.00008 0.00026 -0.00073 -0.00048 2.02234 A16 1.70389 0.00018 -0.00004 0.00067 0.00063 1.70453 A17 1.68680 0.00006 -0.00006 -0.00015 -0.00021 1.68659 A18 1.70390 0.00018 -0.00004 0.00067 0.00063 1.70453 A19 2.11794 -0.00001 0.00011 0.00016 0.00027 2.11821 A20 2.03604 -0.00010 -0.00009 -0.00075 -0.00083 2.03521 A21 2.11793 -0.00001 0.00011 0.00017 0.00027 2.11820 A22 1.69461 0.00005 -0.00014 -0.00025 -0.00039 1.69422 A23 1.71098 0.00007 0.00009 0.00092 0.00101 1.71198 A24 1.69462 0.00004 -0.00014 -0.00026 -0.00040 1.69422 A25 3.18097 0.00015 -0.00007 0.00089 0.00083 3.18180 A26 3.17712 0.00010 -0.00014 0.00066 0.00052 3.17764 A27 3.16218 -0.00002 0.00005 -0.00013 -0.00007 3.16211 A28 3.16218 -0.00002 0.00005 -0.00012 -0.00007 3.16211 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A31 3.16074 0.00000 0.00008 -0.00016 -0.00009 3.16065 A32 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.16597 0.00027 0.00015 0.00095 0.00110 3.16707 A35 3.11721 -0.00027 -0.00015 -0.00095 -0.00110 3.11611 D1 0.97962 -0.00002 0.00014 -0.00060 -0.00045 0.97917 D2 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D3 -0.97967 0.00002 -0.00015 0.00066 0.00052 -0.97915 D4 2.54000 -0.00003 0.00011 -0.00052 -0.00041 2.53959 D5 -1.58122 0.00000 -0.00004 0.00011 0.00007 -1.58115 D6 0.58071 0.00002 -0.00018 0.00074 0.00056 0.58127 D7 -0.58075 -0.00002 0.00018 -0.00067 -0.00050 -0.58125 D8 1.58120 0.00000 0.00003 -0.00004 -0.00001 1.58119 D9 -2.54005 0.00003 -0.00011 0.00059 0.00047 -2.53958 D10 -2.16197 -0.00002 0.00014 -0.00059 -0.00045 -2.16242 D11 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 D12 2.16192 0.00002 -0.00015 0.00067 0.00052 2.16244 D13 2.05726 -0.00004 -0.00020 -0.00087 -0.00107 2.05619 D14 -0.00013 0.00000 -0.00001 0.00007 0.00007 -0.00006 D15 -2.05752 0.00004 0.00019 0.00101 0.00121 -2.05631 D16 0.49631 -0.00004 -0.00021 -0.00091 -0.00113 0.49518 D17 -1.56108 0.00000 -0.00001 0.00003 0.00001 -1.56107 D18 2.66471 0.00004 0.00019 0.00097 0.00115 2.66587 D19 -2.66497 -0.00004 -0.00020 -0.00082 -0.00102 -2.66599 D20 1.56083 0.00000 0.00000 0.00012 0.00012 1.56095 D21 -0.49656 0.00004 0.00020 0.00106 0.00126 -0.49530 D22 -1.08433 -0.00004 -0.00020 -0.00086 -0.00107 -1.08540 D23 3.14146 0.00000 -0.00001 0.00008 0.00007 3.14153 D24 1.08407 0.00004 0.00019 0.00102 0.00121 1.08528 Item Value Threshold Converged? Maximum Force 0.000363 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.005905 0.010000 YES RMS Displacement 0.001888 0.006667 YES Predicted change in Energy=-1.444935D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0602 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1083 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1083 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5272 -DE/DX = -0.0001 ! ! R6 R(1,11) 2.5269 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1944 -DE/DX = -0.0003 ! ! R8 R(3,7) 1.1946 -DE/DX = -0.0003 ! ! R9 R(4,6) 1.1926 -DE/DX = -0.0004 ! ! R10 R(5,9) 1.1926 -DE/DX = -0.0004 ! ! R11 R(10,15) 2.4101 -DE/DX = -0.0001 ! ! R12 R(10,16) 2.3882 -DE/DX = 0.0003 ! ! R13 R(10,17) 2.4101 -DE/DX = -0.0001 ! ! R14 R(11,12) 2.3997 -DE/DX = 0.0001 ! ! R15 R(11,13) 2.4058 -DE/DX = 0.0 ! ! R16 R(11,14) 2.3997 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.2526 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.4395 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.4397 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.6399 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.4253 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.4252 -DE/DX = 0.0 ! ! A7 A(3,1,10) 87.5742 -DE/DX = -0.0001 ! ! A8 A(4,1,10) 90.5088 -DE/DX = 0.0 ! ! A9 A(4,1,11) 90.5449 -DE/DX = 0.0 ! ! A10 A(5,1,10) 90.5086 -DE/DX = 0.0 ! ! A11 A(5,1,11) 90.5451 -DE/DX = 0.0 ! ! A12 A(10,1,11) 95.5333 -DE/DX = 0.0001 ! ! A13 A(1,10,15) 115.8999 -DE/DX = -0.0001 ! ! A14 A(1,10,16) 127.4238 -DE/DX = -0.0002 ! ! A15 A(1,10,17) 115.8986 -DE/DX = -0.0001 ! ! A16 A(15,10,16) 97.6259 -DE/DX = 0.0002 ! ! A17 A(15,10,17) 96.6465 -DE/DX = 0.0001 ! ! A18 A(16,10,17) 97.6261 -DE/DX = 0.0002 ! ! A19 A(1,11,12) 121.3492 -DE/DX = 0.0 ! ! A20 A(1,11,13) 116.6565 -DE/DX = -0.0001 ! ! A21 A(1,11,14) 121.3484 -DE/DX = 0.0 ! ! A22 A(12,11,13) 97.094 -DE/DX = 0.0 ! ! A23 A(12,11,14) 98.0317 -DE/DX = 0.0001 ! ! A24 A(13,11,14) 97.0946 -DE/DX = 0.0 ! ! A25 L(1,2,8,11,-1) 182.2562 -DE/DX = 0.0002 ! ! A26 L(1,3,7,10,-1) 182.0356 -DE/DX = 0.0001 ! ! A27 L(1,4,6,10,-1) 181.1796 -DE/DX = 0.0 ! ! A28 L(1,5,9,10,-1) 181.1795 -DE/DX = 0.0 ! ! A29 L(2,1,10,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(3,1,11,2,-2) 180.0 -DE/DX = 0.0 ! ! A31 L(4,1,5,2,-2) 181.0971 -DE/DX = 0.0 ! ! A32 L(1,2,8,11,-2) 180.0009 -DE/DX = 0.0 ! ! A33 L(1,3,7,10,-2) 180.0006 -DE/DX = 0.0 ! ! A34 L(1,4,6,10,-2) 181.3969 -DE/DX = 0.0003 ! ! A35 L(1,5,9,10,-2) 178.6031 -DE/DX = -0.0003 ! ! D1 D(3,1,10,15) 56.1283 -DE/DX = 0.0 ! ! D2 D(3,1,10,16) -180.0007 -DE/DX = 0.0 ! ! D3 D(3,1,10,17) -56.1309 -DE/DX = 0.0 ! ! D4 D(4,1,10,15) 145.5315 -DE/DX = 0.0 ! ! D5 D(4,1,10,16) -90.5975 -DE/DX = 0.0 ! ! D6 D(4,1,10,17) 33.2723 -DE/DX = 0.0 ! ! D7 D(5,1,10,15) -33.2748 -DE/DX = 0.0 ! ! D8 D(5,1,10,16) 90.5962 -DE/DX = 0.0 ! ! D9 D(5,1,10,17) -145.534 -DE/DX = 0.0 ! ! D10 D(11,1,10,15) -123.8717 -DE/DX = 0.0 ! ! D11 D(11,1,10,16) -0.0007 -DE/DX = 0.0 ! ! D12 D(11,1,10,17) 123.8691 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 117.8723 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -0.0074 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -117.8872 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 28.4363 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -89.4434 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 152.6768 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -152.6915 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) 89.4288 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) -28.451 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -62.1277 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) 179.9926 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 62.1128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.022026 0.000007 0.043536 2 6 0 0.121354 0.000012 2.101157 3 6 0 2.082268 0.000040 0.042950 4 6 0 0.043143 2.108086 0.063160 5 6 0 0.043217 -2.108072 0.063160 6 8 0 0.075857 3.299635 0.099874 7 8 0 3.276144 0.000051 0.085044 8 8 0 0.225869 0.000030 3.291009 9 8 0 0.075974 -3.299619 0.099872 10 15 0 0.128272 0.000004 -2.481386 11 15 0 -2.501104 -0.000034 0.181234 12 17 0 -3.799929 1.811557 -0.707394 13 17 0 -3.461691 -0.000322 2.386987 14 17 0 -3.799868 -1.811440 -0.707867 15 17 0 1.379831 -1.800095 -3.482403 16 17 0 -1.705661 -0.000053 -4.011170 17 17 0 1.379701 1.800215 -3.482363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060018 0.000000 3 C 2.060243 2.842780 0.000000 4 C 2.108276 2.933177 2.932967 0.000000 5 C 2.108276 2.933182 2.932963 4.216158 0.000000 6 O 3.300548 3.859367 3.862156 1.192563 5.407930 7 O 3.254383 3.743983 1.194617 3.859610 3.859595 8 O 3.253865 1.194433 3.741137 3.859573 3.859594 9 O 3.300548 3.859374 3.862151 5.407930 1.192563 10 P 2.527156 4.582549 3.192237 3.305445 3.305440 11 P 2.526885 3.250138 4.585458 3.306252 3.306257 12 Cl 4.295690 5.152293 6.200391 3.930761 5.543195 13 Cl 4.198577 3.594428 6.019135 4.704191 4.703951 14 Cl 4.295675 5.152472 6.200381 5.543095 3.930875 15 Cl 4.185241 6.000024 4.020201 5.443494 3.801631 16 Cl 4.407442 6.379541 5.548361 4.909453 4.909428 17 Cl 4.185211 5.999989 4.020206 3.801566 5.443494 6 7 8 9 10 6 O 0.000000 7 O 4.596663 0.000000 8 O 4.592738 4.425199 0.000000 9 O 6.599254 4.596643 4.592768 0.000000 10 P 4.189656 4.061485 5.773220 4.189647 0.000000 11 P 4.187501 5.778049 4.136071 4.187507 3.742080 12 Cl 4.229394 7.347130 5.956166 6.465170 4.675418 13 Cl 5.351154 7.120207 3.796756 5.350825 6.048875 14 Cl 6.465043 7.347119 5.956425 4.229571 4.675145 15 Cl 6.367127 4.423031 7.102900 4.096499 2.410143 16 Cl 5.564390 6.449601 7.553320 5.564353 2.388211 17 Cl 4.096424 4.423062 7.102856 6.367136 2.410143 11 12 13 14 15 11 P 0.000000 12 Cl 2.399681 0.000000 13 Cl 2.405841 3.601737 0.000000 14 Cl 2.399683 3.622997 3.601754 0.000000 15 Cl 5.632416 6.897435 7.818519 5.876007 0.000000 16 Cl 4.267199 4.310780 6.634761 4.310294 3.611095 17 Cl 5.632361 5.876151 7.818585 6.897087 3.600310 16 17 16 Cl 0.000000 17 Cl 3.611103 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 0.001901 1.037421 -0.000005 2 6 0 1.372923 2.574942 -0.000011 3 6 0 -1.468296 2.480722 -0.000013 4 6 0 0.000564 1.066254 2.108074 5 6 0 0.000559 1.066234 -2.108084 6 8 0 0.002940 1.115391 3.299622 7 8 0 -2.290515 3.347363 -0.000026 8 8 0 2.132153 3.497027 0.000000 9 8 0 0.002929 1.115358 -3.299633 10 15 0 -1.843239 -0.689419 0.000001 11 15 0 1.898407 -0.632434 0.000004 12 17 0 2.202266 -2.176508 1.811625 13 17 0 4.129380 0.268028 -0.000275 14 17 0 2.201932 -2.176866 -1.811372 15 17 0 -3.437552 -0.526547 -1.800119 16 17 0 -1.606902 -3.065907 -0.000013 17 17 0 -3.437472 -0.526548 1.800191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2177611 0.1586644 0.1371884 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15431 -19.15369 -19.14928 -19.14925 -10.20182 Alpha occ. eigenvalues -- -10.20146 -10.19099 -10.19093 -2.49135 -1.52375 Alpha occ. eigenvalues -- -1.52292 -1.51627 -1.17157 -1.17119 -1.16588 Alpha occ. eigenvalues -- -1.16579 -0.83760 -0.83615 -0.80194 -0.80130 Alpha occ. eigenvalues -- -0.80059 -0.79937 -0.66213 -0.65417 -0.59343 Alpha occ. eigenvalues -- -0.57785 -0.57762 -0.56432 -0.47672 -0.47285 Alpha occ. eigenvalues -- -0.47026 -0.46885 -0.46427 -0.45774 -0.45341 Alpha occ. eigenvalues -- -0.45169 -0.45111 -0.44956 -0.44792 -0.42221 Alpha occ. eigenvalues -- -0.42166 -0.41383 -0.41307 -0.39930 -0.39920 Alpha occ. eigenvalues -- -0.39839 -0.33593 -0.33543 -0.33358 -0.33347 Alpha occ. eigenvalues -- -0.32506 -0.32361 -0.32233 -0.32088 -0.31968 Alpha occ. eigenvalues -- -0.31765 -0.31753 -0.31582 -0.26616 -0.26028 Alpha occ. eigenvalues -- -0.25972 Alpha virt. eigenvalues -- -0.16276 -0.16180 -0.13463 -0.13443 -0.12600 Alpha virt. eigenvalues -- -0.11935 -0.04756 -0.04543 -0.03437 -0.02534 Alpha virt. eigenvalues -- -0.02101 -0.00750 0.01539 0.01940 0.03862 Alpha virt. eigenvalues -- 0.05211 0.11634 0.16272 0.22307 0.33290 Alpha virt. eigenvalues -- 0.51898 0.53029 0.54921 0.56618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.035410 0.282509 0.281455 0.265067 0.265067 -0.010729 2 C 0.282509 4.963563 -0.000084 -0.000531 -0.000531 -0.000082 3 C 0.281455 -0.000084 4.965551 -0.000456 -0.000456 -0.000080 4 C 0.265067 -0.000531 -0.000456 4.980531 -0.000454 0.516390 5 C 0.265067 -0.000531 -0.000456 -0.000454 4.980531 0.000000 6 O -0.010729 -0.000082 -0.000080 0.516390 0.000000 7.525850 7 O -0.011081 -0.000139 0.514436 -0.000087 -0.000087 0.000000 8 O -0.011362 0.514855 -0.000141 -0.000086 -0.000086 0.000000 9 O -0.010729 -0.000082 -0.000080 0.000000 0.516390 0.000000 10 P 0.085062 -0.001594 0.002155 0.001041 0.001040 -0.000576 11 P 0.087668 0.001185 -0.001594 0.001029 0.001029 -0.000588 12 Cl -0.015468 0.000007 0.000001 -0.000841 0.000006 0.000040 13 Cl -0.017448 -0.001890 0.000001 -0.000035 -0.000035 0.000000 14 Cl -0.015468 0.000007 0.000001 0.000006 -0.000841 0.000000 15 Cl -0.017102 0.000001 -0.000578 0.000008 -0.001169 0.000000 16 Cl -0.013824 0.000000 0.000007 -0.000013 -0.000013 0.000000 17 Cl -0.017103 0.000001 -0.000578 -0.001170 0.000008 0.000036 7 8 9 10 11 12 1 Mo -0.011081 -0.011362 -0.010729 0.085062 0.087668 -0.015468 2 C -0.000139 0.514855 -0.000082 -0.001594 0.001185 0.000007 3 C 0.514436 -0.000141 -0.000080 0.002155 -0.001594 0.000001 4 C -0.000087 -0.000086 0.000000 0.001041 0.001029 -0.000841 5 C -0.000087 -0.000086 0.516390 0.001040 0.001029 0.000006 6 O 0.000000 0.000000 0.000000 -0.000576 -0.000588 0.000040 7 O 7.531068 0.000000 0.000000 -0.000803 0.000005 0.000000 8 O 0.000000 7.529990 0.000000 0.000005 -0.000674 0.000000 9 O 0.000000 0.000000 7.525851 -0.000576 -0.000588 0.000000 10 P -0.000803 0.000005 -0.000576 4.183685 0.003070 -0.000853 11 P 0.000005 -0.000674 -0.000588 0.003070 4.178591 0.153969 12 Cl 0.000000 0.000000 0.000000 -0.000853 0.153969 7.089582 13 Cl 0.000000 -0.000023 0.000000 0.000048 0.153320 -0.015722 14 Cl 0.000000 0.000000 0.000040 -0.000854 0.153970 -0.015519 15 Cl 0.000019 0.000000 0.000036 0.150358 0.000064 0.000000 16 Cl 0.000000 0.000000 0.000000 0.159378 -0.002642 -0.000005 17 Cl 0.000019 0.000000 0.000000 0.150357 0.000064 0.000000 13 14 15 16 17 1 Mo -0.017448 -0.015468 -0.017102 -0.013824 -0.017103 2 C -0.001890 0.000007 0.000001 0.000000 0.000001 3 C 0.000001 0.000001 -0.000578 0.000007 -0.000578 4 C -0.000035 0.000006 0.000008 -0.000013 -0.001170 5 C -0.000035 -0.000841 -0.001169 -0.000013 0.000008 6 O 0.000000 0.000000 0.000000 0.000000 0.000036 7 O 0.000000 0.000000 0.000019 0.000000 0.000019 8 O -0.000023 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000040 0.000036 0.000000 0.000000 10 P 0.000048 -0.000854 0.150358 0.159378 0.150357 11 P 0.153320 0.153970 0.000064 -0.002642 0.000064 12 Cl -0.015722 -0.015519 0.000000 -0.000005 0.000000 13 Cl 7.113946 -0.015721 0.000000 0.000000 0.000000 14 Cl -0.015721 7.089577 0.000000 -0.000005 0.000000 15 Cl 0.000000 0.000000 7.115643 -0.015658 -0.015830 16 Cl 0.000000 -0.000005 -0.015658 7.065376 -0.015658 17 Cl 0.000000 0.000000 -0.015830 -0.015658 7.115646 Mulliken atomic charges: 1 1 Mo -0.161924 2 C 0.242804 3 C 0.240443 4 C 0.239602 5 C 0.239601 6 O -0.030262 7 O -0.033350 8 O -0.032478 9 O -0.030262 10 P 0.269057 11 P 0.272125 12 Cl -0.195196 13 Cl -0.216442 14 Cl -0.195191 15 Cl -0.215791 16 Cl -0.176943 17 Cl -0.215793 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161924 2 C 0.242804 3 C 0.240443 4 C 0.239602 5 C 0.239601 6 O -0.030262 7 O -0.033350 8 O -0.032478 9 O -0.030262 10 P 0.269057 11 P 0.272125 12 Cl -0.195196 13 Cl -0.216442 14 Cl -0.195191 15 Cl -0.215791 16 Cl -0.176943 17 Cl -0.215793 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4955.0899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0995 Y= 8.4702 Z= -0.0001 Tot= 8.4708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.7425 YY= -160.6482 ZZ= -162.0850 XY= -0.0539 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9173 YY= 10.1770 ZZ= 8.7402 XY= -0.0539 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6084 YYY= 95.2758 ZZZ= -0.0017 XYY= -3.0770 XXY= 46.0963 XXZ= 0.0004 XZZ= 5.3591 YZZ= 32.5941 YYZ= 0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5382.9465 YYYY= -2958.1910 ZZZZ= -2006.3819 XXXY= -12.2474 XXXZ= 0.0045 YYYX= 0.4508 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= 0.0010 XXYY= -1371.7690 XXZZ= -1213.0403 YYZZ= -821.3559 XXYZ= 0.0022 YYXZ= 0.0000 ZZXY= 2.5849 N-N= 9.660723847418D+02 E-N=-3.317518615062D+03 KE= 4.993844511407D+02 Final structure in terms of initial Z-matrix: Mo C,1,B1 C,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 O,1,B5,3,A4,4,D3,0 O,4,B6,1,A5,3,D4,0 O,1,B7,3,A6,4,D5,0 O,1,B8,3,A7,4,D6,0 P,1,B9,3,A8,4,D7,0 P,2,B10,1,A9,3,D8,0 Cl,11,B11,2,A10,1,D9,0 Cl,11,B12,2,A11,1,D10,0 Cl,11,B13,2,A12,1,D11,0 Cl,10,B14,1,A13,3,D12,0 Cl,10,B15,1,A14,3,D13,0 Cl,10,B16,1,A15,3,D14,0 Variables: B1=2.06001779 B2=2.06024253 B3=2.10827606 B4=2.10827645 B5=3.30054786 B6=3.85960983 B7=3.25386509 B8=3.30054818 B9=2.52715602 B10=3.25013777 B11=2.39968106 B12=2.4058412 B13=2.39968311 B14=2.41014347 B15=2.38821096 B16=2.41014272 A1=87.25256324 A2=89.42532995 A3=89.42516743 A4=89.06482929 A5=57.47384948 A6=86.42455545 A7=89.06466134 A8=87.57419338 A9=51.02811868 A10=130.95456485 A11=77.32455223 A12=130.96345322 A13=115.89990144 A14=127.42381431 A15=115.89860938 D1=89.46639615 D2=-178.93296799 D3=-0.44493784 D4=-0.74710138 D5=-89.46614072 D6=-178.48808157 D7=90.53361497 D8=180. D9=-91.58771851 D10=179.9932662 D11=91.57568458 D12=56.12831202 D13=179.99925651 D14=-56.13092054 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt=loose b3lyp/lanl2mb geom=connectivity||Cis optimisation||0,1|Mo,0. 0220259454,0.0000068938,0.043535603|C,0.1213544867,0.0000118956,2.1011 573242|C,2.082268393,0.0000403997,0.0429500662|C,0.0431426502,2.108085 8566,0.0631595304|C,0.0432172022,-2.1080717101,0.0631600065|O,0.075856 8135,3.2996348154,0.0998739246|O,3.2761438636,0.0000506835,0.085044255 2|O,0.2258690024,0.0000300313,3.2910093909|O,0.0759738162,-3.299619473 1,0.099871706|P,0.1282719062,0.0000039762,-2.4813860482|P,-2.501104269 7,-0.0000344191,0.1812340024|Cl,-3.7999288785,1.8115571048,-0.70739412 97|Cl,-3.4616907181,-0.0003224844,2.3869868111|Cl,-3.7998684488,-1.811 4397391,-0.7078674596|Cl,1.3798306571,-1.8000954995,-3.4824025908|Cl,- 1.7056614466,-0.0000532761,-4.0111703665|Cl,1.3797009924,1.8002146361, -3.4823629431||Version=IA32W-G03RevE.01|State=1-A|HF=-617.5250143|RMSD =1.128e-009|RMSF=1.669e-004|Thermal=0.|Dipole=2.3072894,0.0000332,2.40 48203|PG=C01 [X(C4Cl6Mo1O4P2)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 17 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 09:23:02 2011.