Entering Link 1 = C:\G03W\l1.exe PID= 3676. 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 ****************************************** ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 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=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 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=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=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 Opt1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00073 -0.94502 -0.00204 O -2.18957 -3.35014 -0.00164 O -0.00563 -1.03115 -3.30147 O 2.19112 -3.34997 -0.00359 C -1.41124 -2.4441 -0.00105 C -0.00278 -0.97401 -2.11052 C 1.41225 -2.44436 -0.00422 O 0.00943 -1.0381 3.29736 C 0.00498 -0.97899 2.10663 P -1.94151 0.67777 0.00123 P 1.94217 0.67828 -0.0013 Cl -4.05909 0.50057 1.09831 Cl -1.38344 2.89478 0.76399 Cl -2.7653 1.33323 -2.16667 Cl 4.03396 -0.24167 -0.76574 Cl 2.12748 2.80627 -1.07639 Cl 2.72211 1.3573 2.17581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0593 estimate D2E/DX2 ! ! R2 R(1,6) 2.1087 estimate D2E/DX2 ! ! R3 R(1,7) 2.0592 estimate D2E/DX2 ! ! R4 R(1,9) 2.1089 estimate D2E/DX2 ! ! R5 R(1,10) 2.531 estimate D2E/DX2 ! ! R6 R(1,11) 2.5307 estimate D2E/DX2 ! ! R7 R(2,5) 1.1945 estimate D2E/DX2 ! ! R8 R(3,6) 1.1923 estimate D2E/DX2 ! ! R9 R(4,7) 1.1945 estimate D2E/DX2 ! ! R10 R(8,9) 1.1922 estimate D2E/DX2 ! ! R11 R(10,12) 2.3915 estimate D2E/DX2 ! ! R12 R(10,13) 2.4101 estimate D2E/DX2 ! ! R13 R(10,14) 2.41 estimate D2E/DX2 ! ! R14 R(11,15) 2.4096 estimate D2E/DX2 ! ! R15 R(11,16) 2.3913 estimate D2E/DX2 ! ! R16 R(11,17) 2.4102 estimate D2E/DX2 ! ! A1 A(5,1,6) 89.3889 estimate D2E/DX2 ! ! A2 A(5,1,7) 86.5581 estimate D2E/DX2 ! ! A3 A(5,1,9) 89.3798 estimate D2E/DX2 ! ! A4 A(5,1,10) 86.5934 estimate D2E/DX2 ! ! A5 A(5,1,11) 173.1861 estimate D2E/DX2 ! ! A6 A(6,1,7) 89.4314 estimate D2E/DX2 ! ! A7 A(6,1,10) 90.5059 estimate D2E/DX2 ! ! A8 A(6,1,11) 90.5951 estimate D2E/DX2 ! ! A9 A(7,1,9) 89.3097 estimate D2E/DX2 ! ! A10 A(7,1,10) 173.1515 estimate D2E/DX2 ! ! A11 A(7,1,11) 86.6281 estimate D2E/DX2 ! ! A12 A(9,1,10) 90.606 estimate D2E/DX2 ! ! A13 A(9,1,11) 90.4866 estimate D2E/DX2 ! ! A14 A(10,1,11) 100.2203 estimate D2E/DX2 ! ! A15 A(1,10,12) 129.2414 estimate D2E/DX2 ! ! A16 A(1,10,13) 114.3636 estimate D2E/DX2 ! ! A17 A(1,10,14) 115.8192 estimate D2E/DX2 ! ! A18 A(12,10,13) 97.3548 estimate D2E/DX2 ! ! A19 A(12,10,14) 97.4779 estimate D2E/DX2 ! ! A20 A(13,10,14) 96.5265 estimate D2E/DX2 ! ! A21 A(1,11,15) 114.8969 estimate D2E/DX2 ! ! A22 A(1,11,16) 129.0595 estimate D2E/DX2 ! ! A23 A(1,11,17) 115.4186 estimate D2E/DX2 ! ! A24 A(15,11,16) 97.4605 estimate D2E/DX2 ! ! A25 A(15,11,17) 96.5004 estimate D2E/DX2 ! ! A26 A(16,11,17) 97.4879 estimate D2E/DX2 ! ! A27 L(1,5,2,10,-1) 182.6222 estimate D2E/DX2 ! ! A28 L(1,6,3,10,-1) 181.2065 estimate D2E/DX2 ! ! A29 L(1,7,4,11,-1) 182.575 estimate D2E/DX2 ! ! A30 L(1,9,8,11,-1) 181.1377 estimate D2E/DX2 ! ! A31 L(6,1,9,5,-2) 178.8128 estimate D2E/DX2 ! ! A32 L(1,5,2,10,-2) 179.932 estimate D2E/DX2 ! ! A33 L(1,6,3,10,-2) 182.0374 estimate D2E/DX2 ! ! A34 L(1,7,4,11,-2) 179.8814 estimate D2E/DX2 ! ! A35 L(1,9,8,11,-2) 182.0423 estimate D2E/DX2 ! ! D1 D(5,1,10,12) 36.2239 estimate D2E/DX2 ! ! D2 D(5,1,10,13) 159.6823 estimate D2E/DX2 ! ! D3 D(5,1,10,14) -89.3577 estimate D2E/DX2 ! ! D4 D(6,1,10,12) 125.5815 estimate D2E/DX2 ! ! D5 D(6,1,10,13) -110.9601 estimate D2E/DX2 ! ! D6 D(6,1,10,14) 0.0 estimate D2E/DX2 ! ! D7 D(7,1,10,12) 36.1378 estimate D2E/DX2 ! ! D8 D(7,1,10,13) 159.5962 estimate D2E/DX2 ! ! D9 D(7,1,10,14) -89.4438 estimate D2E/DX2 ! ! D10 D(9,1,10,12) -53.1188 estimate D2E/DX2 ! ! D11 D(9,1,10,13) 70.3396 estimate D2E/DX2 ! ! D12 D(9,1,10,14) -178.7003 estimate D2E/DX2 ! ! D13 D(11,1,10,12) -143.7225 estimate D2E/DX2 ! ! D14 D(11,1,10,13) -20.2641 estimate D2E/DX2 ! ! D15 D(11,1,10,14) 90.696 estimate D2E/DX2 ! ! D16 D(5,1,11,15) 20.8533 estimate D2E/DX2 ! ! D17 D(5,1,11,16) 144.9772 estimate D2E/DX2 ! ! D18 D(5,1,11,17) -90.1701 estimate D2E/DX2 ! ! D19 D(6,1,11,15) -68.9765 estimate D2E/DX2 ! ! D20 D(6,1,11,16) 55.1473 estimate D2E/DX2 ! ! D21 D(6,1,11,17) -180.0 estimate D2E/DX2 ! ! D22 D(7,1,11,15) 20.4188 estimate D2E/DX2 ! ! D23 D(7,1,11,16) 144.5427 estimate D2E/DX2 ! ! D24 D(7,1,11,17) -90.6047 estimate D2E/DX2 ! ! D25 D(9,1,11,15) 109.6986 estimate D2E/DX2 ! ! D26 D(9,1,11,16) -126.1776 estimate D2E/DX2 ! ! D27 D(9,1,11,17) -1.3249 estimate D2E/DX2 ! ! D28 D(10,1,11,15) -159.5979 estimate D2E/DX2 ! ! D29 D(10,1,11,16) -35.474 estimate D2E/DX2 ! ! D30 D(10,1,11,17) 89.3786 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000733 -0.945024 -0.002041 2 8 0 -2.189566 -3.350143 -0.001638 3 8 0 -0.005626 -1.031152 -3.301474 4 8 0 2.191118 -3.349973 -0.003590 5 6 0 -1.411235 -2.444097 -0.001051 6 6 0 -0.002775 -0.974009 -2.110520 7 6 0 1.412253 -2.444361 -0.004215 8 8 0 0.009425 -1.038101 3.297362 9 6 0 0.004976 -0.978985 2.106626 10 15 0 -1.941514 0.677769 0.001230 11 15 0 1.942172 0.678277 -0.001298 12 17 0 -4.059090 0.500569 1.098308 13 17 0 -1.383436 2.894778 0.763993 14 17 0 -2.765300 1.333225 -2.166666 15 17 0 4.033961 -0.241674 -0.765743 16 17 0 2.127476 2.806269 -1.076386 17 17 0 2.722105 1.357301 2.175813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253000 0.000000 3 O 3.300563 4.586527 0.000000 4 O 3.252932 4.380684 4.591150 0.000000 5 C 2.059338 1.194453 3.855508 3.714507 0.000000 6 C 2.108681 3.856871 1.192328 3.859731 2.931685 7 C 2.059224 3.713967 3.857390 1.194472 2.823490 8 O 3.300727 4.589608 6.598857 4.582665 3.856764 9 C 2.108945 3.857873 5.408362 3.854064 2.931639 10 P 2.530966 4.035544 4.192365 5.770734 3.166583 11 P 2.530670 5.770566 4.196097 4.035936 4.581982 12 Cl 4.447771 4.419614 6.175340 7.423339 4.109840 13 Cl 4.152928 6.343112 5.817156 7.236265 5.393482 14 Cl 4.186521 5.191604 3.807081 7.153833 4.559775 15 Cl 4.164718 6.998481 4.834405 3.693030 5.923309 16 Cl 4.444036 7.595614 4.922088 6.249341 6.422240 17 Cl 4.177274 7.143237 6.568554 5.214420 6.022779 6 7 8 9 10 6 C 0.000000 7 C 2.932705 0.000000 8 O 5.408276 3.853038 0.000000 9 C 4.217156 2.929745 1.192211 0.000000 10 P 3.308560 4.582082 4.197006 3.311548 0.000000 11 P 3.310844 3.167284 4.190778 3.307958 3.883687 12 Cl 5.378164 6.310607 4.874029 4.440993 2.391466 13 Cl 5.013637 6.075559 4.881143 4.328555 2.410059 14 Cl 3.599726 6.033101 6.570989 5.593011 2.409983 15 Cl 4.317404 3.507864 5.774081 5.002685 6.094254 16 Cl 4.460707 5.406497 6.196369 5.381888 4.716826 17 Cl 5.588616 4.573934 3.788727 3.584105 5.190368 11 12 13 14 15 11 P 0.000000 12 Cl 6.103758 0.000000 13 Cl 4.069178 3.605985 0.000000 14 Cl 5.222841 3.609330 3.596770 0.000000 15 Cl 2.409620 8.338051 6.444037 7.118486 0.000000 16 Cl 2.391339 6.951198 3.965013 5.224733 3.608482 17 Cl 2.410225 6.919510 4.605707 6.997808 3.595892 16 17 16 Cl 0.000000 17 Cl 3.609694 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 0.009134 1.017957 -0.000180 2 8 0 2.101035 3.508384 0.060907 3 8 0 0.096724 1.113516 -3.298197 4 8 0 -2.274663 3.333763 -0.053866 5 6 0 1.359700 2.572062 0.039838 6 6 0 0.065592 1.052967 -2.107814 7 6 0 -1.460540 2.459892 -0.036041 8 8 0 -0.087933 1.101367 3.298065 9 6 0 -0.050573 1.045812 2.107735 10 15 0 2.013833 -0.526204 0.050227 11 15 0 -1.865398 -0.681368 -0.052323 12 17 0 4.093805 -0.267889 1.201791 13 17 0 1.525229 -2.765807 0.794422 14 17 0 2.918468 -1.142256 -2.096896 15 17 0 -3.971905 0.156688 -0.868751 16 17 0 -1.938033 -2.812031 -1.135606 17 17 0 -2.673243 -1.397012 2.102770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2211467 0.1559617 0.1361846 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.2864772817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3117 LenP2D= 11918. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.537208667 A.U. after 22 cycles Convg = 0.5612D-09 -V/T = 2.2212 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.29700 -19.29690 -19.29627 -19.29399 -10.39174 Alpha occ. eigenvalues -- -10.38983 -10.38914 -10.38907 -2.55159 -1.57857 Alpha occ. eigenvalues -- -1.57682 -1.57330 -1.20102 -1.20036 -1.19992 Alpha occ. eigenvalues -- -1.19721 -0.86528 -0.86171 -0.83322 -0.82896 Alpha occ. eigenvalues -- -0.82596 -0.82554 -0.68353 -0.67331 -0.63108 Alpha occ. eigenvalues -- -0.61726 -0.61443 -0.60990 -0.52578 -0.51648 Alpha occ. eigenvalues -- -0.51631 -0.51385 -0.51032 -0.50763 -0.50068 Alpha occ. eigenvalues -- -0.50020 -0.49927 -0.49661 -0.49416 -0.46678 Alpha occ. eigenvalues -- -0.44793 -0.43959 -0.43680 -0.43418 -0.42753 Alpha occ. eigenvalues -- -0.42449 -0.36551 -0.36347 -0.36036 -0.35971 Alpha occ. eigenvalues -- -0.35439 -0.35228 -0.35034 -0.34829 -0.34497 Alpha occ. eigenvalues -- -0.34266 -0.34206 -0.33968 -0.30818 -0.30687 Alpha occ. eigenvalues -- -0.30550 Alpha virt. eigenvalues -- -0.20640 -0.20356 -0.17082 -0.16879 -0.15962 Alpha virt. eigenvalues -- -0.15187 -0.11801 -0.11674 -0.09188 -0.08656 Alpha virt. eigenvalues -- -0.08392 -0.07870 -0.06027 -0.05977 -0.03328 Alpha virt. eigenvalues -- -0.02797 0.00849 0.01394 0.02284 0.04993 Alpha virt. eigenvalues -- 0.15778 0.19511 0.19976 0.20995 0.23354 Alpha virt. eigenvalues -- 0.23468 0.25674 0.26014 0.27475 0.28284 Alpha virt. eigenvalues -- 0.31878 0.32034 0.34654 0.36276 0.39154 Alpha virt. eigenvalues -- 0.40996 0.43054 0.44181 0.45598 0.46567 Alpha virt. eigenvalues -- 0.46855 0.47058 0.49927 0.50627 0.51793 Alpha virt. eigenvalues -- 0.54512 0.55020 0.55211 0.60563 0.61002 Alpha virt. eigenvalues -- 0.61517 0.63296 0.63570 0.65197 0.65217 Alpha virt. eigenvalues -- 0.66354 0.67359 0.68167 0.68927 0.69418 Alpha virt. eigenvalues -- 0.70203 0.70404 0.71183 0.72151 0.72597 Alpha virt. eigenvalues -- 0.73877 0.75185 0.75269 0.75844 0.76956 Alpha virt. eigenvalues -- 0.77782 0.79010 0.79267 0.80122 0.80211 Alpha virt. eigenvalues -- 0.81477 0.83614 0.86860 0.87163 0.88541 Alpha virt. eigenvalues -- 0.92168 1.14197 1.16069 1.18037 1.58554 Alpha virt. eigenvalues -- 1.72629 1.73820 1.74688 5.66595 5.89984 Alpha virt. eigenvalues -- 6.01033 6.16406 6.48980 7.16407 11.08456 Alpha virt. eigenvalues -- 14.10483 16.38783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.802914 0.004467 0.003739 0.002742 0.041615 0.017786 2 O 0.004467 7.504384 0.000028 0.000053 0.579775 -0.000290 3 O 0.003739 0.000028 7.487418 0.000024 -0.000002 0.593020 4 O 0.002742 0.000053 0.000024 7.497109 -0.000875 0.000024 5 C 0.041615 0.579775 -0.000002 -0.000875 5.345421 -0.008140 6 C 0.017786 -0.000290 0.593020 0.000024 -0.008140 5.307291 7 C 0.041946 -0.000521 -0.000084 0.585118 -0.011048 -0.007349 8 O 0.003565 0.000025 0.000000 0.000028 -0.000024 0.000009 9 C 0.016755 0.000038 0.000008 -0.000305 -0.010997 -0.008661 10 P 0.049406 -0.001026 -0.000996 0.000025 -0.001777 0.007840 11 P 0.039557 0.000024 -0.000816 -0.001047 -0.007448 0.010268 12 Cl -0.022038 0.000001 0.000000 0.000000 0.002504 -0.000010 13 Cl -0.024591 0.000000 0.000000 0.000000 0.000089 -0.000052 14 Cl -0.023746 0.000007 -0.000346 0.000000 0.000026 0.000248 15 Cl -0.024843 0.000000 0.000028 -0.000786 0.000106 -0.000716 16 Cl -0.019048 0.000000 0.000024 0.000000 0.000024 0.000145 17 Cl -0.023069 0.000000 0.000000 0.000005 0.000084 -0.000023 7 8 9 10 11 12 1 Mo 0.041946 0.003565 0.016755 0.049406 0.039557 -0.022038 2 O -0.000521 0.000025 0.000038 -0.001026 0.000024 0.000001 3 O -0.000084 0.000000 0.000008 -0.000996 -0.000816 0.000000 4 O 0.585118 0.000028 -0.000305 0.000025 -0.001047 0.000000 5 C -0.011048 -0.000024 -0.010997 -0.001777 -0.007448 0.002504 6 C -0.007349 0.000009 -0.008661 0.007840 0.010268 -0.000010 7 C 5.331845 0.000016 -0.007026 -0.007733 -0.004647 0.000030 8 O 0.000016 7.486765 0.593387 -0.000837 -0.000988 0.000025 9 C -0.007026 0.593387 5.307925 0.009858 0.009864 0.000248 10 P -0.007733 -0.000837 0.009858 4.086949 0.007381 0.168665 11 P -0.004647 -0.000988 0.009864 0.007381 4.076759 0.000012 12 Cl 0.000030 0.000025 0.000248 0.168665 0.000012 7.015614 13 Cl 0.000062 0.000029 -0.000744 0.157432 -0.003255 -0.019366 14 Cl 0.000082 0.000000 -0.000023 0.163140 -0.000099 -0.020287 15 Cl 0.002597 0.000001 -0.000163 0.000014 0.164914 0.000000 16 Cl 0.000072 0.000000 0.000024 -0.000941 0.167493 0.000000 17 Cl 0.000061 -0.000408 -0.000101 -0.000155 0.163666 0.000000 13 14 15 16 17 1 Mo -0.024591 -0.023746 -0.024843 -0.019048 -0.023069 2 O 0.000000 0.000007 0.000000 0.000000 0.000000 3 O 0.000000 -0.000346 0.000028 0.000024 0.000000 4 O 0.000000 0.000000 -0.000786 0.000000 0.000005 5 C 0.000089 0.000026 0.000106 0.000024 0.000084 6 C -0.000052 0.000248 -0.000716 0.000145 -0.000023 7 C 0.000062 0.000082 0.002597 0.000072 0.000061 8 O 0.000029 0.000000 0.000001 0.000000 -0.000408 9 C -0.000744 -0.000023 -0.000163 0.000024 -0.000101 10 P 0.157432 0.163140 0.000014 -0.000941 -0.000155 11 P -0.003255 -0.000099 0.164914 0.167493 0.163666 12 Cl -0.019366 -0.020287 0.000000 0.000000 0.000000 13 Cl 7.058015 -0.018682 0.000000 -0.000161 -0.000028 14 Cl -0.018682 7.047974 0.000000 0.000002 0.000000 15 Cl 0.000000 0.000000 7.049119 -0.019728 -0.019539 16 Cl -0.000161 0.000002 -0.019728 7.015533 -0.019406 17 Cl -0.000028 0.000000 -0.019539 -0.019406 7.048438 Mulliken atomic charges: 1 1 Mo 0.112840 2 O -0.086965 3 O -0.082046 4 O -0.082116 5 C 0.070667 6 C 0.088609 7 C 0.076578 8 O -0.081592 9 C 0.089913 10 P 0.362755 11 P 0.378362 12 Cl -0.125397 13 Cl -0.148749 14 Cl -0.148296 15 Cl -0.151005 16 Cl -0.124032 17 Cl -0.149527 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.112840 2 O -0.086965 3 O -0.082046 4 O -0.082116 5 C 0.070667 6 C 0.088609 7 C 0.076578 8 O -0.081592 9 C 0.089913 10 P 0.362755 11 P 0.378362 12 Cl -0.125397 13 Cl -0.148749 14 Cl -0.148296 15 Cl -0.151005 16 Cl -0.124032 17 Cl -0.149527 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4977.0373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5920 Y= 3.2533 Z= 0.0158 Tot= 3.3068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.0552 YY= -173.8503 ZZ= -173.6902 XY= 1.0407 XZ= 1.6544 YZ= 0.4615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1900 YY= 3.0150 ZZ= 3.1750 XY= 1.0407 XZ= 1.6544 YZ= 0.4615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.7374 YYY= 12.7209 ZZZ= 0.0700 XYY= -2.6685 XXY= 9.2837 XXZ= 2.5194 XZZ= -0.2982 YZZ= 7.2221 YYZ= -1.3076 XYZ= -2.5737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5369.2941 YYYY= -3168.0993 ZZZZ= -2236.8636 XXXY= 5.2691 XXXZ= 12.7449 YYYX= -0.4843 YYYZ= 4.8951 ZZZX= 8.3399 ZZZY= 2.6100 XXYY= -1467.0128 XXZZ= -1225.1929 YYZZ= -854.7533 XXYZ= -0.1843 YYXZ= -3.1587 ZZXY= -0.6290 N-N= 9.662864772817D+02 E-N=-3.334621461044D+03 KE= 5.105847214377D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3117 LenP2D= 11918. 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 -0.008935235 -0.023235483 0.000470231 2 8 0.024477124 0.029578627 -0.000349346 3 8 0.000362003 0.001660998 0.041765414 4 8 -0.027594455 0.030028374 0.000519160 5 6 -0.013309149 -0.019945172 0.001250277 6 6 0.000516256 -0.000915523 -0.027675822 7 6 0.018888651 -0.018754675 -0.001246523 8 8 -0.000670027 0.001654225 -0.041670066 9 6 0.000656090 -0.000755135 0.027615943 10 15 -0.016912538 0.036888532 -0.008105291 11 15 0.032106350 0.019066930 0.008431886 12 17 0.025431034 -0.001699333 -0.011745854 13 17 -0.006640065 -0.024112820 -0.006400394 14 17 0.007499016 -0.008450581 0.023648967 15 17 -0.023881918 0.010477778 0.007138967 16 17 -0.003424209 -0.024362192 0.010228725 17 17 -0.008568928 -0.007124551 -0.023876277 ------------------------------------------------------------------- Cartesian Forces: Max 0.041765414 RMS 0.018532321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041797612 RMS 0.012265417 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00373 0.00374 0.03047 Eigenvalues --- 0.03067 0.05002 0.05015 0.09147 0.09152 Eigenvalues --- 0.09767 0.11277 0.11281 0.11283 0.11293 Eigenvalues --- 0.11773 0.11777 0.12932 0.13701 0.13709 Eigenvalues --- 0.14931 0.15497 0.15501 0.15821 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 0.25000 0.25000 Eigenvalues --- 0.25000 1.07650 1.07660 1.08775 1.08836 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.02714147D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.04325161 RMS(Int)= 0.00027508 Iteration 2 RMS(Cart)= 0.00038975 RMS(Int)= 0.00004859 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89159 -0.01467 0.00000 -0.04766 -0.04766 3.84393 R2 3.98483 -0.01410 0.00000 -0.05042 -0.05042 3.93441 R3 3.89137 -0.01418 0.00000 -0.04604 -0.04604 3.84533 R4 3.98533 -0.01407 0.00000 -0.05033 -0.05033 3.93500 R5 4.78283 -0.00552 0.00000 -0.02655 -0.02655 4.75628 R6 4.78227 -0.00414 0.00000 -0.01991 -0.01991 4.76237 R7 2.25719 -0.03839 0.00000 -0.02180 -0.02180 2.23539 R8 2.25317 -0.04180 0.00000 -0.02350 -0.02350 2.22967 R9 2.25723 -0.04076 0.00000 -0.02315 -0.02315 2.23408 R10 2.25295 -0.04170 0.00000 -0.02344 -0.02344 2.22952 R11 4.51922 -0.02778 0.00000 -0.11152 -0.11152 4.40770 R12 4.55435 -0.02574 0.00000 -0.10667 -0.10667 4.44769 R13 4.55421 -0.02614 0.00000 -0.10827 -0.10827 4.44594 R14 4.55352 -0.02700 0.00000 -0.11177 -0.11177 4.44175 R15 4.51898 -0.02654 0.00000 -0.10653 -0.10653 4.41245 R16 4.55466 -0.02635 0.00000 -0.10919 -0.10919 4.44547 A1 1.56013 0.00104 0.00000 0.00396 0.00396 1.56409 A2 1.51072 -0.00049 0.00000 -0.00108 -0.00108 1.50965 A3 1.55997 -0.00024 0.00000 -0.00013 -0.00012 1.55985 A4 1.51134 0.00528 0.00000 0.01154 0.01154 1.52289 A5 3.02267 0.00142 0.00000 0.00311 0.00311 3.02578 A6 1.56087 -0.00051 0.00000 -0.00155 -0.00153 1.55934 A7 1.57963 0.00063 0.00000 0.00171 0.00169 1.58132 A8 1.58118 -0.00107 0.00000 -0.00414 -0.00413 1.57705 A9 1.55875 0.00052 0.00000 0.00188 0.00186 1.56061 A10 3.02206 0.00479 0.00000 0.01047 0.01047 3.03253 A11 1.51195 0.00191 0.00000 0.00419 0.00419 1.51613 A12 1.58137 -0.00043 0.00000 -0.00135 -0.00137 1.58001 A13 1.57929 0.00031 0.00000 0.00042 0.00041 1.57970 A14 1.74917 -0.00670 0.00000 -0.01466 -0.01466 1.73452 A15 2.25569 -0.01252 0.00000 -0.03340 -0.03340 2.22228 A16 1.99602 0.00389 0.00000 0.01254 0.01242 2.00844 A17 2.02143 0.00390 0.00000 0.01093 0.01073 2.03216 A18 1.69916 0.00403 0.00000 0.00511 0.00516 1.70432 A19 1.70131 0.00397 0.00000 0.00321 0.00316 1.70447 A20 1.68470 -0.00074 0.00000 0.01119 0.01091 1.69562 A21 2.00533 0.00046 0.00000 -0.00009 -0.00019 2.00513 A22 2.25251 -0.00596 0.00000 -0.01576 -0.01579 2.23672 A23 2.01443 0.00250 0.00000 0.00945 0.00948 2.02391 A24 1.70101 0.00217 0.00000 -0.00072 -0.00084 1.70017 A25 1.68425 -0.00004 0.00000 0.00569 0.00566 1.68991 A26 1.70148 0.00225 0.00000 0.00619 0.00625 1.70773 A27 3.18736 -0.00159 0.00000 -0.00348 -0.00348 3.18387 A28 3.16265 0.00094 0.00000 0.00206 0.00206 3.16471 A29 3.18653 0.00302 0.00000 0.00661 0.00661 3.19314 A30 3.16145 0.00149 0.00000 0.00325 0.00325 3.16470 A31 3.12087 -0.00003 0.00000 0.00012 0.00012 3.12099 A32 3.14041 -0.00064 0.00000 -0.00140 -0.00140 3.13900 A33 3.17715 0.00018 0.00000 0.00038 0.00038 3.17754 A34 3.13952 -0.00094 0.00000 -0.00206 -0.00206 3.13747 A35 3.17724 0.00001 0.00000 0.00002 0.00002 3.17725 D1 0.63223 -0.00072 0.00000 -0.00588 -0.00588 0.62635 D2 2.78698 -0.00251 0.00000 -0.01739 -0.01744 2.76954 D3 -1.55959 0.00183 0.00000 0.01313 0.01316 -1.54643 D4 2.19181 0.00033 0.00000 -0.00191 -0.00189 2.18992 D5 -1.93662 -0.00146 0.00000 -0.01341 -0.01345 -1.95007 D6 0.00000 0.00289 0.00000 0.01711 0.01715 0.01715 D7 0.63072 -0.00025 0.00000 -0.00243 -0.00242 0.62830 D8 2.78548 -0.00204 0.00000 -0.01394 -0.01398 2.77150 D9 -1.56109 0.00230 0.00000 0.01658 0.01662 -1.54447 D10 -0.92710 -0.00056 0.00000 -0.00596 -0.00595 -0.93305 D11 1.22766 -0.00235 0.00000 -0.01747 -0.01751 1.21015 D12 -3.11891 0.00199 0.00000 0.01305 0.01309 -3.10582 D13 -2.50843 -0.00072 0.00000 -0.00596 -0.00595 -2.51438 D14 -0.35368 -0.00251 0.00000 -0.01747 -0.01752 -0.37119 D15 1.58294 0.00184 0.00000 0.01305 0.01308 1.59602 D16 0.36396 0.00143 0.00000 0.01096 0.01095 0.37491 D17 2.53033 -0.00090 0.00000 -0.00789 -0.00787 2.52246 D18 -1.57377 -0.00053 0.00000 -0.00280 -0.00281 -1.57657 D19 -1.20387 0.00167 0.00000 0.01222 0.01223 -1.19164 D20 0.96250 -0.00065 0.00000 -0.00663 -0.00660 0.95591 D21 -3.14159 -0.00029 0.00000 -0.00153 -0.00153 3.14006 D22 0.35638 0.00125 0.00000 0.01096 0.01097 0.36734 D23 2.52275 -0.00108 0.00000 -0.00789 -0.00786 2.51489 D24 -1.58135 -0.00072 0.00000 -0.00279 -0.00279 -1.58414 D25 1.91460 0.00176 0.00000 0.01286 0.01285 1.92745 D26 -2.20221 -0.00056 0.00000 -0.00599 -0.00597 -2.20819 D27 -0.02312 -0.00020 0.00000 -0.00090 -0.00091 -0.02403 D28 -2.78551 0.00131 0.00000 0.01141 0.01138 -2.77413 D29 -0.61914 -0.00102 0.00000 -0.00744 -0.00745 -0.62659 D30 1.55995 -0.00065 0.00000 -0.00235 -0.00238 1.55757 Item Value Threshold Converged? Maximum Force 0.041798 0.000450 NO RMS Force 0.012265 0.000300 NO Maximum Displacement 0.179179 0.001800 NO RMS Displacement 0.043254 0.001200 NO Predicted change in Energy=-1.925573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000087 -0.945392 -0.001752 2 8 0 -2.171942 -3.317579 -0.007686 3 8 0 0.017584 -1.028859 -3.262045 4 8 0 2.153813 -3.333823 0.006379 5 6 0 -1.396724 -2.424092 -0.004068 6 6 0 0.011110 -0.971754 -2.083555 7 6 0 1.391167 -2.430500 0.001108 8 8 0 -0.008706 -1.034087 3.258673 9 6 0 -0.005003 -0.975205 2.080340 10 15 0 -1.910251 0.693341 -0.006142 11 15 0 1.930737 0.674377 0.003733 12 17 0 -3.964273 0.474042 1.077023 13 17 0 -1.375881 2.850380 0.769184 14 17 0 -2.734371 1.335596 -2.114099 15 17 0 3.969406 -0.214088 -0.757307 16 17 0 2.082666 2.741275 -1.071871 17 17 0 2.696260 1.357037 2.120793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.216367 0.000000 3 O 3.261408 4.541268 0.000000 4 O 3.216086 4.325809 4.534196 0.000000 5 C 2.034120 1.182918 3.815935 3.665247 0.000000 6 C 2.081999 3.818095 1.179891 3.812922 2.900957 7 C 2.034861 3.671884 3.807821 1.182222 2.787903 8 O 3.261643 4.534648 6.520773 4.532405 3.808437 9 C 2.082312 3.813423 5.342702 3.811152 2.894981 10 P 2.516914 4.019448 4.157334 5.721436 3.159447 11 P 2.520137 5.724318 4.150479 4.014404 4.546710 12 Cl 4.346803 4.331909 6.077945 7.285403 4.019981 13 Cl 4.110416 6.267453 5.765505 7.161354 5.330892 14 Cl 4.140311 5.138612 3.805481 7.084790 4.514065 15 Cl 4.106234 6.921687 4.749154 3.689491 5.852080 16 Cl 4.367357 7.479565 4.824452 6.170455 6.318812 17 Cl 4.132278 7.076853 6.468597 5.173893 5.963597 6 7 8 9 10 6 C 0.000000 7 C 2.894532 0.000000 8 O 5.342628 3.810688 0.000000 9 C 4.163928 2.896615 1.179809 0.000000 10 P 3.283263 4.545085 4.154383 3.281375 0.000000 11 P 3.278946 3.151413 4.156311 3.283368 3.841048 12 Cl 5.280459 6.186654 4.762411 4.333910 2.332454 13 Cl 4.966948 6.011173 4.812048 4.270075 2.353614 14 Cl 3.586427 5.973076 6.473895 5.512038 2.352689 15 Cl 4.242770 3.483532 5.711906 4.942415 5.996503 16 Cl 4.370519 5.326980 6.113984 5.301606 4.612288 17 Cl 5.505437 4.532303 3.785377 3.569007 5.117058 11 12 13 14 15 11 P 0.000000 12 Cl 5.995267 0.000000 13 Cl 4.031703 3.527254 0.000000 14 Cl 5.165816 3.526782 3.528935 0.000000 15 Cl 2.350473 8.171998 6.347695 7.013061 0.000000 16 Cl 2.334968 6.806141 3.919558 5.125038 3.520356 17 Cl 2.352444 6.799399 4.543044 6.886691 3.517498 16 17 16 Cl 0.000000 17 Cl 3.533513 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 0.012079 1.014147 -0.001306 2 8 0 2.091457 3.467546 0.043855 3 8 0 0.067265 1.100479 -3.261105 4 8 0 -2.230917 3.318589 -0.042831 5 6 0 1.351061 2.545107 0.029227 6 6 0 0.048495 1.042364 -2.082795 7 6 0 -1.434405 2.445052 -0.030530 8 8 0 -0.058382 1.099519 3.258458 9 6 0 -0.032416 1.041838 2.080346 10 15 0 1.983206 -0.550440 0.038450 11 15 0 -1.854893 -0.678165 -0.041134 12 17 0 4.001594 -0.254065 1.169208 13 17 0 1.513729 -2.727164 0.800661 14 17 0 2.880078 -1.158434 -2.049877 15 17 0 -3.907754 0.132646 -0.849261 16 17 0 -1.902691 -2.748170 -1.120425 17 17 0 -2.642827 -1.391891 2.057376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2269215 0.1610461 0.1400555 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 978.7417077994 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3131 LenP2D= 11989. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.558520961 A.U. after 16 cycles Convg = 0.3602D-09 -V/T = 2.2202 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3131 LenP2D= 11989. 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 -0.007312157 -0.013831936 0.000195361 2 8 0.010158189 0.012474549 -0.000208612 3 8 0.000153332 0.000687175 0.017458948 4 8 -0.011662294 0.012464371 0.000283297 5 6 -0.004437822 -0.007930901 0.000885451 6 6 0.000362670 -0.000423755 -0.010908994 7 6 0.007712494 -0.006977420 -0.000681555 8 8 -0.000252701 0.000647919 -0.017420969 9 6 0.000021867 -0.000221562 0.010849351 10 15 -0.012220192 0.029347447 -0.006729177 11 15 0.025185269 0.015006461 0.007037918 12 17 0.018346189 -0.001860645 -0.008115352 13 17 -0.004885991 -0.017480438 -0.004455794 14 17 0.005566806 -0.006437526 0.017106283 15 17 -0.017297768 0.007272556 0.004867429 16 17 -0.002943502 -0.017487096 0.007034291 17 17 -0.006494389 -0.005249197 -0.017197877 ------------------------------------------------------------------- Cartesian Forces: Max 0.029347447 RMS 0.010868099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019749631 RMS 0.006979711 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.935 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.06117281 RMS(Int)= 0.00057642 Iteration 2 RMS(Cart)= 0.00077956 RMS(Int)= 0.00016490 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00016490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84393 -0.00723 -0.06740 0.00000 -0.06740 3.77653 R2 3.93441 -0.00655 -0.07131 0.00000 -0.07131 3.86310 R3 3.84533 -0.00671 -0.06511 0.00000 -0.06511 3.78022 R4 3.93500 -0.00658 -0.07118 0.00000 -0.07118 3.86382 R5 4.75628 -0.00284 -0.03755 0.00000 -0.03755 4.71872 R6 4.76237 -0.00148 -0.02815 0.00000 -0.02815 4.73422 R7 2.23539 -0.01608 -0.03083 0.00000 -0.03083 2.20456 R8 2.22967 -0.01747 -0.03324 0.00000 -0.03324 2.19643 R9 2.23408 -0.01705 -0.03274 0.00000 -0.03274 2.20134 R10 2.22952 -0.01743 -0.03314 0.00000 -0.03314 2.19637 R11 4.40770 -0.01975 -0.15771 0.00000 -0.15771 4.24999 R12 4.44769 -0.01860 -0.15085 0.00000 -0.15085 4.29684 R13 4.44594 -0.01903 -0.15312 0.00000 -0.15312 4.29282 R14 4.44175 -0.01933 -0.15807 0.00000 -0.15807 4.28368 R15 4.41245 -0.01891 -0.15065 0.00000 -0.15065 4.26180 R16 4.44547 -0.01911 -0.15442 0.00000 -0.15442 4.29106 A1 1.56409 0.00070 0.00560 0.00000 0.00558 1.56967 A2 1.50965 -0.00037 -0.00152 0.00000 -0.00152 1.50812 A3 1.55985 -0.00043 -0.00018 0.00000 -0.00016 1.55968 A4 1.52289 0.00411 0.01633 0.00000 0.01633 1.53921 A5 3.02578 0.00161 0.00440 0.00000 0.00440 3.03018 A6 1.55934 -0.00046 -0.00217 0.00000 -0.00211 1.55723 A7 1.58132 0.00053 0.00239 0.00000 0.00231 1.58363 A8 1.57705 -0.00073 -0.00584 0.00000 -0.00581 1.57124 A9 1.56061 0.00046 0.00264 0.00000 0.00259 1.56320 A10 3.03253 0.00374 0.01480 0.00000 0.01480 3.04733 A11 1.51613 0.00198 0.00592 0.00000 0.00592 1.52206 A12 1.58001 -0.00043 -0.00193 0.00000 -0.00200 1.57800 A13 1.57970 0.00050 0.00057 0.00000 0.00054 1.58024 A14 1.73452 -0.00572 -0.02073 0.00000 -0.02073 1.71379 A15 2.22228 -0.01200 -0.04724 0.00000 -0.04725 2.17504 A16 2.00844 0.00363 0.01757 0.00000 0.01714 2.02558 A17 2.03216 0.00306 0.01518 0.00000 0.01452 2.04668 A18 1.70432 0.00395 0.00730 0.00000 0.00746 1.71179 A19 1.70447 0.00436 0.00447 0.00000 0.00429 1.70876 A20 1.69562 -0.00065 0.01543 0.00000 0.01449 1.71011 A21 2.00513 0.00012 -0.00027 0.00000 -0.00063 2.00451 A22 2.23672 -0.00646 -0.02234 0.00000 -0.02244 2.21428 A23 2.02391 0.00217 0.01341 0.00000 0.01350 2.03742 A24 1.70017 0.00276 -0.00118 0.00000 -0.00158 1.69859 A25 1.68991 0.00032 0.00800 0.00000 0.00788 1.69779 A26 1.70773 0.00276 0.00884 0.00000 0.00904 1.71677 A27 3.18387 -0.00112 -0.00493 0.00000 -0.00493 3.17895 A28 3.16471 0.00065 0.00291 0.00000 0.00291 3.16762 A29 3.19314 0.00194 0.00935 0.00000 0.00935 3.20249 A30 3.16470 0.00085 0.00460 0.00000 0.00460 3.16930 A31 3.12099 -0.00001 0.00017 0.00000 0.00016 3.12116 A32 3.13900 -0.00044 -0.00198 0.00000 -0.00198 3.13702 A33 3.17754 -0.00006 0.00054 0.00000 0.00054 3.17808 A34 3.13747 -0.00062 -0.00291 0.00000 -0.00291 3.13456 A35 3.17725 -0.00003 0.00002 0.00000 0.00002 3.17727 D1 0.62635 -0.00065 -0.00831 0.00000 -0.00830 0.61805 D2 2.76954 -0.00237 -0.02467 0.00000 -0.02485 2.74469 D3 -1.54643 0.00163 0.01860 0.00000 0.01869 -1.52774 D4 2.18992 0.00008 -0.00267 0.00000 -0.00261 2.18732 D5 -1.95007 -0.00164 -0.01902 0.00000 -0.01916 -1.96923 D6 0.01715 0.00235 0.02425 0.00000 0.02438 0.04153 D7 0.62830 -0.00021 -0.00342 0.00000 -0.00337 0.62493 D8 2.77150 -0.00193 -0.01978 0.00000 -0.01993 2.75157 D9 -1.54447 0.00206 0.02350 0.00000 0.02362 -1.52085 D10 -0.93305 -0.00027 -0.00841 0.00000 -0.00836 -0.94140 D11 1.21015 -0.00199 -0.02477 0.00000 -0.02491 1.18523 D12 -3.10582 0.00200 0.01851 0.00000 0.01863 -3.08719 D13 -2.51438 -0.00064 -0.00842 0.00000 -0.00839 -2.52277 D14 -0.37119 -0.00236 -0.02477 0.00000 -0.02494 -0.39614 D15 1.59602 0.00163 0.01850 0.00000 0.01860 1.61463 D16 0.37491 0.00137 0.01549 0.00000 0.01545 0.39037 D17 2.52246 -0.00078 -0.01113 0.00000 -0.01106 2.51140 D18 -1.57657 -0.00065 -0.00397 0.00000 -0.00402 -1.58059 D19 -1.19164 0.00162 0.01729 0.00000 0.01731 -1.17433 D20 0.95591 -0.00054 -0.00933 0.00000 -0.00921 0.94670 D21 3.14006 -0.00040 -0.00217 0.00000 -0.00216 3.13790 D22 0.36734 0.00121 0.01551 0.00000 0.01552 0.38286 D23 2.51489 -0.00095 -0.01111 0.00000 -0.01100 2.50389 D24 -1.58414 -0.00081 -0.00395 0.00000 -0.00395 -1.58809 D25 1.92745 0.00166 0.01817 0.00000 0.01814 1.94559 D26 -2.20819 -0.00049 -0.00845 0.00000 -0.00838 -2.21656 D27 -0.02403 -0.00035 -0.00129 0.00000 -0.00133 -0.02536 D28 -2.77413 0.00125 0.01609 0.00000 0.01598 -2.75816 D29 -0.62659 -0.00091 -0.01053 0.00000 -0.01054 -0.63712 D30 1.55757 -0.00077 -0.00337 0.00000 -0.00349 1.55407 Item Value Threshold Converged? Maximum Force 0.019750 0.000450 NO RMS Force 0.006980 0.000300 NO Maximum Displacement 0.252755 0.001800 NO RMS Displacement 0.061167 0.001200 NO Predicted change in Energy=-1.499387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.001073 -0.945710 -0.001240 2 8 0 -2.146444 -3.271970 -0.015677 3 8 0 0.048458 -1.025449 -3.205896 4 8 0 2.101589 -3.309777 0.019647 5 6 0 -1.376023 -2.395982 -0.007920 6 6 0 0.029446 -0.968394 -2.045151 7 6 0 1.361534 -2.410235 0.008223 8 8 0 -0.033137 -1.028533 3.203888 9 6 0 -0.018491 -0.969920 2.043189 10 15 0 -1.866467 0.714206 -0.015477 11 15 0 1.913974 0.669432 0.010552 12 17 0 -3.830521 0.438246 1.044869 13 17 0 -1.365343 2.786664 0.774402 14 17 0 -2.688862 1.338207 -2.039023 15 17 0 3.877249 -0.175277 -0.744774 16 17 0 2.020738 2.649496 -1.063734 17 17 0 2.659051 1.355666 2.042830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.164540 0.000000 3 O 3.206031 4.476824 0.000000 4 O 3.163928 4.248348 4.453946 0.000000 5 C 1.998455 1.166604 3.759596 3.595771 0.000000 6 C 2.044264 3.762941 1.162303 3.746897 2.857212 7 C 2.000405 3.612350 3.737962 1.164898 2.737642 8 O 3.206359 4.456981 6.410305 4.461000 3.740184 9 C 2.044647 3.750540 5.249807 3.750252 2.843167 10 P 2.497042 3.995997 4.107568 5.651472 3.148629 11 P 2.505240 5.658828 4.086357 3.983640 4.496797 12 Cl 4.204087 4.210295 5.937836 7.091451 3.894326 13 Cl 4.048885 6.159659 5.689800 7.053784 5.241370 14 Cl 4.073456 5.063781 3.800182 6.985005 4.448943 15 Cl 4.023406 6.812193 4.630287 3.682716 5.750770 16 Cl 4.259357 7.316256 4.688707 6.057490 6.173296 17 Cl 4.068269 6.981780 6.327246 5.115701 5.878968 6 7 8 9 10 6 C 0.000000 7 C 2.840722 0.000000 8 O 5.249757 3.750532 0.000000 9 C 4.088622 2.849573 1.162270 0.000000 10 P 3.247338 4.492514 4.094209 3.238735 0.000000 11 P 3.234167 3.128824 4.107520 3.248617 3.780796 12 Cl 5.140643 6.012147 4.607920 4.184633 2.248999 13 Cl 4.898549 5.918669 4.715178 4.187572 2.273789 14 Cl 3.565059 5.886233 6.335807 5.396554 2.271663 15 Cl 4.138309 3.448312 5.622374 4.856025 5.857758 16 Cl 4.244709 5.213877 5.996574 5.187639 4.467052 17 Cl 5.387733 4.472716 3.778933 3.546488 5.012824 11 12 13 14 15 11 P 0.000000 12 Cl 5.841445 0.000000 13 Cl 3.977444 3.415453 0.000000 14 Cl 5.082727 3.409356 3.430029 0.000000 15 Cl 2.266826 7.936558 6.210134 6.861452 0.000000 16 Cl 2.255248 6.600990 3.855270 4.985078 3.395248 17 Cl 2.270729 6.629639 4.455604 6.727704 3.405662 16 17 16 Cl 0.000000 17 Cl 3.425226 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 0.016740 1.008516 -0.002724 2 8 0 2.077938 3.409603 0.020880 3 8 0 0.028224 1.082432 -3.207882 4 8 0 -2.168615 3.296312 -0.028218 5 6 0 1.339136 2.506773 0.015055 6 6 0 0.026136 1.027542 -2.046878 7 6 0 -1.396976 2.423651 -0.023185 8 8 0 -0.017984 1.096439 3.202241 9 6 0 -0.007424 1.035889 2.041597 10 15 0 1.939865 -0.584007 0.023329 11 15 0 -1.839547 -0.673713 -0.025792 12 17 0 3.871367 -0.237027 1.121918 13 17 0 1.497088 -2.671990 0.807162 14 17 0 2.824046 -1.180889 -1.982265 15 17 0 -3.816175 0.099675 -0.821600 16 17 0 -1.854458 -2.657665 -1.098104 17 17 0 -2.600080 -1.383474 1.992633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2355243 0.1687004 0.1458152 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 997.0670093932 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12101. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.571665066 A.U. after 15 cycles Convg = 0.9507D-09 -V/T = 2.2186 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12101. 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 -0.004242188 0.002413452 -0.000147586 2 8 -0.012606067 -0.014044954 -0.000195847 3 8 0.000588527 -0.000880569 -0.020815613 4 8 0.012821262 -0.015680279 0.000276871 5 6 0.009125962 0.009920174 0.000421925 6 6 -0.000462792 0.000366811 0.014543201 7 6 -0.008892180 0.011352952 -0.000098552 8 8 -0.000246242 -0.000955859 0.020769960 9 6 -0.000440945 0.000640029 -0.014623005 10 15 -0.002259056 0.015926886 -0.005238946 11 15 0.011688542 0.006454810 0.005279007 12 17 0.004742078 -0.003188915 -0.000706469 13 17 -0.001518717 -0.005023907 -0.000197099 14 17 0.001553708 -0.002610650 0.004584814 15 17 -0.004632200 0.001053249 0.000187021 16 17 -0.002681582 -0.004381307 0.000386508 17 17 -0.002538110 -0.001361924 -0.004426190 ------------------------------------------------------------------- Cartesian Forces: Max 0.020815613 RMS 0.007838669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020840716 RMS 0.005287220 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00230 0.00230 0.00321 0.00356 0.03304 Eigenvalues --- 0.03578 0.04570 0.04856 0.09050 0.09156 Eigenvalues --- 0.09392 0.09880 0.11279 0.11282 0.11293 Eigenvalues --- 0.11648 0.11776 0.13264 0.13705 0.14178 Eigenvalues --- 0.14762 0.15482 0.15499 0.16183 0.24443 Eigenvalues --- 0.24999 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 --- 0.25139 1.07655 1.08131 1.08806 1.13833 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.93842584D-03. Quartic linear search produced a step of 0.06006. Iteration 1 RMS(Cart)= 0.04451339 RMS(Int)= 0.00123846 Iteration 2 RMS(Cart)= 0.00111725 RMS(Int)= 0.00020036 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00020036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77653 0.00539 -0.00405 0.03086 0.02682 3.80335 R2 3.86310 0.00628 -0.00428 0.04156 0.03728 3.90038 R3 3.78022 0.00585 -0.00391 0.03390 0.02999 3.81020 R4 3.86382 0.00616 -0.00427 0.04070 0.03642 3.90025 R5 4.71872 0.00152 -0.00226 0.01445 0.01219 4.73092 R6 4.73422 0.00255 -0.00169 0.02566 0.02397 4.75819 R7 2.20456 0.01887 -0.00185 0.01578 0.01393 2.21849 R8 2.19643 0.02084 -0.00200 0.01729 0.01529 2.21173 R9 2.20134 0.02026 -0.00197 0.01697 0.01501 2.21634 R10 2.19637 0.02079 -0.00199 0.01724 0.01525 2.21162 R11 4.24999 -0.00408 -0.00947 -0.04136 -0.05083 4.19916 R12 4.29684 -0.00498 -0.00906 -0.05016 -0.05922 4.23762 R13 4.29282 -0.00536 -0.00920 -0.05355 -0.06275 4.23007 R14 4.28368 -0.00447 -0.00949 -0.04595 -0.05544 4.22824 R15 4.26180 -0.00416 -0.00905 -0.04167 -0.05071 4.21109 R16 4.29106 -0.00521 -0.00927 -0.05226 -0.06153 4.22952 A1 1.56967 0.00015 0.00034 0.00024 0.00060 1.57027 A2 1.50812 -0.00029 -0.00009 -0.00124 -0.00133 1.50679 A3 1.55968 -0.00072 -0.00001 -0.00525 -0.00528 1.55440 A4 1.53921 0.00224 0.00098 0.00999 0.01097 1.55018 A5 3.03018 0.00177 0.00026 0.00739 0.00765 3.03783 A6 1.55723 -0.00040 -0.00013 -0.00356 -0.00360 1.55364 A7 1.58363 0.00040 0.00014 0.00198 0.00219 1.58582 A8 1.57124 -0.00017 -0.00035 -0.00097 -0.00128 1.56997 A9 1.56320 0.00035 0.00016 0.00296 0.00301 1.56621 A10 3.04733 0.00195 0.00089 0.00874 0.00962 3.05695 A11 1.52206 0.00206 0.00036 0.00863 0.00898 1.53104 A12 1.57800 -0.00038 -0.00012 -0.00174 -0.00188 1.57612 A13 1.58024 0.00077 0.00003 0.00607 0.00608 1.58631 A14 1.71379 -0.00401 -0.00124 -0.01738 -0.01862 1.69517 A15 2.17504 -0.01117 -0.00284 -0.06263 -0.06561 2.10942 A16 2.02558 0.00281 0.00103 0.02057 0.02102 2.04660 A17 2.04668 0.00147 0.00087 0.01376 0.01384 2.06052 A18 1.71179 0.00413 0.00045 0.00624 0.00674 1.71853 A19 1.70876 0.00523 0.00026 0.00934 0.00932 1.71808 A20 1.71011 -0.00006 0.00087 0.02801 0.02789 1.73800 A21 2.00451 -0.00087 -0.00004 -0.00325 -0.00383 2.00068 A22 2.21428 -0.00741 -0.00135 -0.03975 -0.04133 2.17295 A23 2.03742 0.00127 0.00081 0.01444 0.01534 2.05275 A24 1.69859 0.00417 -0.00009 0.00400 0.00325 1.70184 A25 1.69779 0.00134 0.00047 0.02298 0.02331 1.72110 A26 1.71677 0.00390 0.00054 0.01539 0.01616 1.73294 A27 3.17895 -0.00042 -0.00030 -0.00200 -0.00230 3.17665 A28 3.16762 0.00021 0.00017 0.00103 0.00120 3.16882 A29 3.20249 0.00013 0.00056 0.00110 0.00166 3.20415 A30 3.16930 -0.00015 0.00028 -0.00033 -0.00006 3.16925 A31 3.12116 -0.00001 0.00001 -0.00027 -0.00027 3.12089 A32 3.13702 -0.00012 -0.00012 -0.00060 -0.00072 3.13630 A33 3.17808 -0.00045 0.00003 -0.00176 -0.00173 3.17635 A34 3.13456 -0.00013 -0.00017 -0.00071 -0.00088 3.13368 A35 3.17727 -0.00010 0.00000 -0.00041 -0.00041 3.17686 D1 0.61805 -0.00048 -0.00050 -0.02877 -0.02926 0.58879 D2 2.74469 -0.00206 -0.00149 -0.05887 -0.06055 2.68414 D3 -1.52774 0.00125 0.00112 0.00674 0.00793 -1.51981 D4 2.18732 -0.00031 -0.00016 -0.02846 -0.02856 2.15875 D5 -1.96923 -0.00189 -0.00115 -0.05856 -0.05985 -2.02909 D6 0.04153 0.00142 0.00146 0.00705 0.00862 0.05015 D7 0.62493 -0.00011 -0.00020 -0.01091 -0.01106 0.61387 D8 2.75157 -0.00169 -0.00120 -0.04102 -0.04235 2.70922 D9 -1.52085 0.00162 0.00142 0.02459 0.02612 -1.49473 D10 -0.94140 0.00021 -0.00050 -0.02364 -0.02409 -0.96550 D11 1.18523 -0.00137 -0.00150 -0.05375 -0.05538 1.12985 D12 -3.08719 0.00194 0.00112 0.01187 0.01309 -3.07410 D13 -2.52277 -0.00048 -0.00050 -0.02937 -0.02982 -2.55259 D14 -0.39614 -0.00206 -0.00150 -0.05948 -0.06111 -0.45725 D15 1.61463 0.00125 0.00112 0.00613 0.00737 1.62199 D16 0.39037 0.00122 0.00093 0.01969 0.02054 0.41091 D17 2.51140 -0.00054 -0.00066 -0.01757 -0.01812 2.49327 D18 -1.58059 -0.00083 -0.00024 -0.01878 -0.01907 -1.59966 D19 -1.17433 0.00147 0.00104 0.02653 0.02750 -1.14683 D20 0.94670 -0.00029 -0.00055 -0.01073 -0.01116 0.93554 D21 3.13790 -0.00057 -0.00013 -0.01194 -0.01211 3.12579 D22 0.38286 0.00109 0.00093 0.02302 0.02397 0.40683 D23 2.50389 -0.00068 -0.00066 -0.01423 -0.01470 2.48919 D24 -1.58809 -0.00096 -0.00024 -0.01544 -0.01565 -1.60374 D25 1.94559 0.00142 0.00109 0.02577 0.02683 1.97242 D26 -2.21656 -0.00034 -0.00050 -0.01148 -0.01184 -2.22840 D27 -0.02536 -0.00063 -0.00008 -0.01269 -0.01279 -0.03815 D28 -2.75816 0.00111 0.00096 0.02471 0.02549 -2.73266 D29 -0.63712 -0.00065 -0.00063 -0.01255 -0.01317 -0.65030 D30 1.55407 -0.00094 -0.00021 -0.01376 -0.01412 1.53995 Item Value Threshold Converged? Maximum Force 0.020841 0.000450 NO RMS Force 0.005287 0.000300 NO Maximum Displacement 0.141952 0.001800 NO RMS Displacement 0.044464 0.001200 NO Predicted change in Energy=-3.240475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.002654 -0.942603 0.001157 2 8 0 -2.178785 -3.264784 -0.019295 3 8 0 0.077371 -1.035551 -3.230496 4 8 0 2.096322 -3.346022 0.036209 5 6 0 -1.394192 -2.391554 -0.009059 6 6 0 0.048453 -0.973721 -2.062093 7 6 0 1.361631 -2.431971 0.019175 8 8 0 -0.063970 -1.024428 3.233144 9 6 0 -0.036625 -0.966283 2.064570 10 15 0 -1.834904 0.757408 -0.027648 11 15 0 1.928505 0.679366 0.017356 12 17 0 -3.761144 0.371490 1.010811 13 17 0 -1.384744 2.771487 0.849520 14 17 0 -2.652968 1.390091 -2.012888 15 17 0 3.853350 -0.150671 -0.765182 16 17 0 1.965667 2.605852 -1.102056 17 17 0 2.659057 1.402565 2.005488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186160 0.000000 3 O 3.233852 4.513483 0.000000 4 O 3.187648 4.276239 4.481718 0.000000 5 C 2.012645 1.173977 3.792347 3.618943 0.000000 6 C 2.063993 3.792437 1.170395 3.771532 2.882087 7 C 2.016274 3.637251 3.762934 1.172839 2.756264 8 O 3.233709 4.479955 6.465194 4.503005 3.761702 9 C 2.063922 3.770206 5.296745 3.785085 2.859077 10 P 2.503495 4.036874 4.138808 5.683023 3.179706 11 P 2.517926 5.694515 4.112928 4.028929 4.524551 12 Cl 4.112471 4.097251 5.890895 7.005687 3.778492 13 Cl 4.054511 6.149953 5.768696 7.085423 5.233951 14 Cl 4.068190 5.085973 3.849813 7.013225 4.461018 15 Cl 4.005283 6.829399 4.595519 3.733583 5.755864 16 Cl 4.202623 7.267271 4.621226 6.061149 6.120242 17 Cl 4.071073 7.020585 6.326534 5.171442 5.906146 6 7 8 9 10 6 C 0.000000 7 C 2.860526 0.000000 8 O 5.296673 3.787230 0.000000 9 C 4.127546 2.878715 1.170339 0.000000 10 P 3.268456 4.515768 4.116298 3.253044 0.000000 11 P 3.254443 3.162557 4.148996 3.280394 3.764488 12 Cl 5.075959 5.923306 4.533921 4.095374 2.222100 13 Cl 4.955616 5.942056 4.672802 4.155081 2.242451 14 Cl 3.589944 5.903765 6.328796 5.387338 2.238458 15 Cl 4.103246 3.468171 5.665285 4.878998 5.807305 16 Cl 4.172616 5.196315 6.007689 5.176567 4.360670 17 Cl 5.385834 4.509149 3.848676 3.589099 4.974490 11 12 13 14 15 11 P 0.000000 12 Cl 5.783930 0.000000 13 Cl 4.005882 3.381313 0.000000 14 Cl 5.061316 3.377626 3.421993 0.000000 15 Cl 2.237488 7.836282 6.211594 6.801683 0.000000 16 Cl 2.228411 6.500227 3.880894 4.862045 3.357864 17 Cl 2.238167 6.578105 4.422955 6.660714 3.393448 16 17 16 Cl 0.000000 17 Cl 3.403751 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 -0.019347 1.007454 -0.000067 2 8 0 -2.126405 3.397416 -0.001234 3 8 0 0.018424 1.092100 3.232456 4 8 0 2.149493 3.343522 -0.004122 5 6 0 -1.369731 2.499831 -0.003779 6 6 0 0.001973 1.033345 2.063653 7 6 0 1.386132 2.453132 0.001878 8 8 0 -0.043502 1.097236 -3.232439 9 6 0 -0.032416 1.036125 -2.063749 10 15 0 -1.909920 -0.633647 0.002439 11 15 0 1.854345 -0.674574 0.003767 12 17 0 -3.810054 -0.185116 -1.058711 13 17 0 -1.512846 -2.659353 -0.873596 14 17 0 -2.771980 -1.243762 1.976092 15 17 0 3.794662 0.092750 0.811687 16 17 0 1.816811 -2.603310 1.119287 17 17 0 2.586134 -1.416888 -1.976851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2347311 0.1705653 0.1472907 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.5711170157 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12078. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.575260761 A.U. after 20 cycles Convg = 0.4538D-09 -V/T = 2.2189 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12078. 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 -0.001289895 -0.004074980 -0.000643644 2 8 -0.002757327 -0.003187328 0.000076315 3 8 0.000220843 -0.000172328 -0.004626134 4 8 0.003237990 -0.003442349 -0.000111543 5 6 0.003043866 0.004188780 -0.000393278 6 6 -0.000273798 0.000013968 0.006457501 7 6 -0.004020270 0.003792589 0.000851204 8 8 -0.000093102 -0.000200270 0.004713274 9 6 -0.000203451 0.000314788 -0.006580779 10 15 0.003743535 0.004859608 -0.002644291 11 15 0.001645337 -0.000380339 0.002717132 12 17 -0.001536028 -0.002987805 0.002113519 13 17 -0.000105749 0.000607243 0.000883402 14 17 -0.000165657 0.000057151 -0.000811657 15 17 0.000959264 -0.001187200 -0.000887605 16 17 -0.002244608 0.001401543 -0.001891272 17 17 -0.000160949 0.000396927 0.000777854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580779 RMS 0.002555060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007476453 RMS 0.001865078 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.11D+00 RLast= 2.45D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00303 0.00339 0.03582 Eigenvalues --- 0.03745 0.04066 0.04717 0.09144 0.09165 Eigenvalues --- 0.09903 0.10182 0.11279 0.11282 0.11316 Eigenvalues --- 0.11767 0.12064 0.13439 0.13705 0.14577 Eigenvalues --- 0.14683 0.15327 0.15498 0.17205 0.23137 Eigenvalues --- 0.24990 0.24998 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 0.25022 Eigenvalues --- 0.25396 1.06344 1.07656 1.08403 1.08807 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.37861261D-03. Quartic linear search produced a step of 0.21307. Iteration 1 RMS(Cart)= 0.04980088 RMS(Int)= 0.00151549 Iteration 2 RMS(Cart)= 0.00154814 RMS(Int)= 0.00016832 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00016832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80335 -0.00092 0.00571 -0.01214 -0.00643 3.79692 R2 3.90038 -0.00183 0.00794 -0.02144 -0.01350 3.88688 R3 3.81020 -0.00078 0.00639 -0.01106 -0.00467 3.80553 R4 3.90025 -0.00186 0.00776 -0.02170 -0.01394 3.88631 R5 4.73092 0.00031 0.00260 0.00080 0.00340 4.73432 R6 4.75819 0.00031 0.00511 0.00097 0.00608 4.76427 R7 2.21849 0.00421 0.00297 0.00240 0.00537 2.22386 R8 2.21173 0.00463 0.00326 0.00262 0.00588 2.21761 R9 2.21634 0.00471 0.00320 0.00279 0.00599 2.22234 R10 2.21162 0.00472 0.00325 0.00272 0.00597 2.21759 R11 4.19916 0.00284 -0.01083 0.01920 0.00837 4.20753 R12 4.23762 0.00087 -0.01262 0.00110 -0.01152 4.22610 R13 4.23007 0.00080 -0.01337 0.00032 -0.01305 4.21703 R14 4.22824 0.00158 -0.01181 0.00763 -0.00418 4.22406 R15 4.21109 0.00212 -0.01081 0.01268 0.00188 4.21296 R16 4.22952 0.00077 -0.01311 -0.00011 -0.01322 4.21630 A1 1.57027 0.00011 0.00013 0.00028 0.00049 1.57076 A2 1.50679 0.00033 -0.00028 0.00148 0.00119 1.50799 A3 1.55440 -0.00029 -0.00113 -0.00151 -0.00273 1.55168 A4 1.55018 0.00067 0.00234 0.00377 0.00611 1.55629 A5 3.03783 0.00205 0.00163 0.00956 0.01118 3.04901 A6 1.55364 -0.00020 -0.00077 -0.00221 -0.00288 1.55076 A7 1.58582 0.00022 0.00047 0.00104 0.00158 1.58740 A8 1.56997 -0.00010 -0.00027 -0.00167 -0.00184 1.56813 A9 1.56621 0.00028 0.00064 0.00293 0.00346 1.56967 A10 3.05695 0.00100 0.00205 0.00522 0.00725 3.06420 A11 1.53104 0.00172 0.00191 0.00807 0.00999 1.54103 A12 1.57612 -0.00030 -0.00040 -0.00177 -0.00221 1.57391 A13 1.58631 0.00033 0.00129 0.00319 0.00438 1.59069 A14 1.69517 -0.00272 -0.00397 -0.01333 -0.01729 1.67787 A15 2.10942 -0.00748 -0.01398 -0.04501 -0.05906 2.05036 A16 2.04660 0.00186 0.00448 0.01338 0.01732 2.06392 A17 2.06052 0.00102 0.00295 0.01013 0.01243 2.07295 A18 1.71853 0.00290 0.00144 0.00567 0.00715 1.72568 A19 1.71808 0.00365 0.00199 0.01010 0.01194 1.73003 A20 1.73800 -0.00070 0.00594 0.01251 0.01761 1.75560 A21 2.00068 -0.00050 -0.00082 0.00073 -0.00051 2.00017 A22 2.17295 -0.00619 -0.00881 -0.03521 -0.04422 2.12873 A23 2.05275 0.00134 0.00327 0.01015 0.01339 2.06615 A24 1.70184 0.00362 0.00069 0.01076 0.01098 1.71282 A25 1.72110 0.00041 0.00497 0.01371 0.01848 1.73958 A26 1.73294 0.00294 0.00344 0.00946 0.01303 1.74597 A27 3.17665 0.00018 -0.00049 0.00061 0.00012 3.17677 A28 3.16882 0.00007 0.00026 0.00046 0.00072 3.16954 A29 3.20415 -0.00081 0.00035 -0.00323 -0.00288 3.20127 A30 3.16925 -0.00007 -0.00001 -0.00007 -0.00008 3.16917 A31 3.12089 0.00009 -0.00006 0.00077 0.00070 3.12159 A32 3.13630 0.00019 -0.00015 0.00078 0.00062 3.13693 A33 3.17635 -0.00021 -0.00037 -0.00088 -0.00125 3.17511 A34 3.13368 0.00031 -0.00019 0.00129 0.00110 3.13478 A35 3.17686 -0.00003 -0.00009 -0.00011 -0.00019 3.17667 D1 0.58879 -0.00023 -0.00623 -0.04292 -0.04923 0.53956 D2 2.68414 -0.00108 -0.01290 -0.06356 -0.07668 2.60746 D3 -1.51981 0.00049 0.00169 -0.02457 -0.02289 -1.54269 D4 2.15875 -0.00011 -0.00609 -0.04261 -0.04867 2.11009 D5 -2.02909 -0.00096 -0.01275 -0.06325 -0.07612 -2.10520 D6 0.05015 0.00061 0.00184 -0.02425 -0.02232 0.02783 D7 0.61387 -0.00005 -0.00236 -0.02718 -0.02950 0.58438 D8 2.70922 -0.00090 -0.00902 -0.04782 -0.05695 2.65227 D9 -1.49473 0.00067 0.00557 -0.00882 -0.00315 -1.49788 D10 -0.96550 0.00005 -0.00513 -0.04147 -0.04657 -1.01206 D11 1.12985 -0.00080 -0.01180 -0.06211 -0.07402 1.05583 D12 -3.07410 0.00076 0.00279 -0.02311 -0.02022 -3.09432 D13 -2.55259 -0.00023 -0.00635 -0.04436 -0.05061 -2.60320 D14 -0.45725 -0.00107 -0.01302 -0.06500 -0.07806 -0.53531 D15 1.62199 0.00049 0.00157 -0.02601 -0.02426 1.59773 D16 0.41091 0.00054 0.00438 -0.00346 0.00087 0.41178 D17 2.49327 -0.00013 -0.00386 -0.01846 -0.02226 2.47101 D18 -1.59966 -0.00063 -0.00406 -0.03028 -0.03440 -1.63406 D19 -1.14683 0.00068 0.00586 0.01109 0.01692 -1.12991 D20 0.93554 0.00000 -0.00238 -0.00392 -0.00621 0.92933 D21 3.12579 -0.00049 -0.00258 -0.01573 -0.01835 3.10744 D22 0.40683 0.00048 0.00511 0.00894 0.01409 0.42092 D23 2.48919 -0.00019 -0.00313 -0.00607 -0.00904 2.48015 D24 -1.60374 -0.00068 -0.00333 -0.01788 -0.02117 -1.62492 D25 1.97242 0.00078 0.00572 0.01187 0.01758 1.99000 D26 -2.22840 0.00011 -0.00252 -0.00314 -0.00555 -2.23395 D27 -0.03815 -0.00038 -0.00272 -0.01495 -0.01769 -0.05584 D28 -2.73266 0.00047 0.00543 0.01026 0.01554 -2.71712 D29 -0.65030 -0.00020 -0.00281 -0.00475 -0.00759 -0.65788 D30 1.53995 -0.00069 -0.00301 -0.01656 -0.01972 1.52023 Item Value Threshold Converged? Maximum Force 0.007476 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.204123 0.001800 NO RMS Displacement 0.049776 0.001200 NO Predicted change in Energy=-8.514133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008024 -0.946040 0.004791 2 8 0 -2.198930 -3.243229 -0.012307 3 8 0 0.095840 -1.054128 -3.222030 4 8 0 2.080218 -3.368939 0.049187 5 6 0 -1.402706 -2.376712 -0.003766 6 6 0 0.061698 -0.986766 -2.050955 7 6 0 1.350192 -2.447167 0.029200 8 8 0 -0.078833 -1.016131 3.232354 9 6 0 -0.044015 -0.962241 2.060613 10 15 0 -1.800854 0.786835 -0.035152 11 15 0 1.936547 0.677789 0.016240 12 17 0 -3.729387 0.281791 0.956377 13 17 0 -1.406731 2.751656 0.957538 14 17 0 -2.586423 1.474184 -2.007528 15 17 0 3.852273 -0.146964 -0.787644 16 17 0 1.891284 2.572381 -1.157948 17 17 0 2.657481 1.454354 1.979738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.185595 0.000000 3 O 3.229824 4.512256 0.000000 4 O 3.188478 4.281435 4.471796 0.000000 5 C 2.009242 1.176817 3.788415 3.621888 0.000000 6 C 2.056850 3.789215 1.173507 3.762946 2.875311 7 C 2.013801 3.637541 3.752926 1.176010 2.753996 8 O 3.229493 4.470191 6.456859 4.508853 3.751838 9 C 2.056545 3.760793 5.285292 3.788191 2.847530 10 P 2.505293 4.049741 4.140385 5.686852 3.188657 11 P 2.521141 5.698892 4.107814 4.049411 4.525592 12 Cl 4.047386 3.963133 5.820320 6.921151 3.661006 13 Cl 4.072127 6.124282 5.848974 7.102506 5.217689 14 Cl 4.078979 5.136638 3.880968 7.033025 4.499517 15 Cl 4.005587 6.841423 4.567272 3.771152 5.762035 16 Cl 4.156671 7.201643 4.542645 6.065653 6.056073 17 Cl 4.084352 7.044165 6.317664 5.227276 5.924227 6 7 8 9 10 6 C 0.000000 7 C 2.849568 0.000000 8 O 5.285260 3.788162 0.000000 9 C 4.113000 2.876709 1.173497 0.000000 10 P 3.267756 4.515751 4.110066 3.246226 0.000000 11 P 3.249477 3.179517 4.156262 3.285085 3.739345 12 Cl 5.002561 5.840291 4.493464 4.043380 2.226531 13 Cl 5.018278 5.957365 4.597208 4.106921 2.236356 14 Cl 3.615343 5.917956 6.320288 5.380500 2.231554 15 Cl 4.082853 3.495509 5.689414 4.894722 5.778934 16 Cl 4.100290 5.186325 6.002794 5.157331 4.252144 17 Cl 5.379930 4.553622 3.893554 3.625542 4.937825 11 12 13 14 15 11 P 0.000000 12 Cl 5.757038 0.000000 13 Cl 4.045303 3.390422 0.000000 14 Cl 5.018679 3.393067 3.437328 0.000000 15 Cl 2.235275 7.791471 6.253382 6.750781 0.000000 16 Cl 2.229405 6.427217 3.922285 4.688036 3.373047 17 Cl 2.231171 6.573756 4.386993 6.587656 3.413232 16 17 16 Cl 0.000000 17 Cl 3.417910 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 -0.016963 1.011081 -0.001487 2 8 0 -2.152469 3.374798 0.020288 3 8 0 0.061530 1.098657 3.226195 4 8 0 2.128728 3.369443 -0.024525 5 6 0 -1.383170 2.484310 0.009847 6 6 0 0.029909 1.038823 2.054641 7 6 0 1.370701 2.470417 -0.012447 8 8 0 -0.089030 1.101573 -3.228908 9 6 0 -0.060456 1.040189 -2.057366 10 15 0 -1.878284 -0.665650 0.021959 11 15 0 1.860876 -0.671088 -0.014868 12 17 0 -3.786534 -0.096200 -0.973907 13 17 0 -1.540739 -2.636148 -0.980284 14 17 0 -2.692258 -1.339412 1.987493 15 17 0 3.797845 0.090038 0.800786 16 17 0 1.752940 -2.569833 1.148472 17 17 0 2.565311 -1.458594 -1.979996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2339309 0.1722506 0.1484749 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.7913968533 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576356542 A.U. after 16 cycles Convg = 0.4079D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12081. 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 0.001045489 -0.001509666 -0.001097852 2 8 0.000972419 0.000821894 0.000203886 3 8 -0.000010289 0.000101723 0.000692781 4 8 -0.000113494 0.001113576 -0.000353685 5 6 -0.001482191 -0.000407620 -0.000925242 6 6 -0.000050898 -0.000248434 -0.000988064 7 6 -0.000506887 -0.001274055 0.001553930 8 8 0.000031630 0.000081374 -0.000666302 9 6 -0.000123239 0.000018210 0.000999337 10 15 0.002837128 0.000450378 -0.000468263 11 15 -0.000971655 -0.001744345 0.000783972 12 17 -0.001885701 -0.001369216 0.001369230 13 17 -0.000162716 0.001289673 0.000516351 14 17 -0.000415303 0.000963994 -0.001012836 15 17 0.001401535 -0.000517347 -0.000276974 16 17 -0.001260476 0.001521219 -0.001339553 17 17 0.000694648 0.000708642 0.001009284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837128 RMS 0.001015569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003675310 RMS 0.000932525 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.29D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 Eigenvalues --- 0.00218 0.00230 0.00292 0.00317 0.03239 Eigenvalues --- 0.03889 0.04481 0.04607 0.09094 0.09192 Eigenvalues --- 0.09971 0.10541 0.11279 0.11282 0.11315 Eigenvalues --- 0.11767 0.12703 0.13600 0.13705 0.14531 Eigenvalues --- 0.14615 0.15069 0.15510 0.16407 0.18173 Eigenvalues --- 0.24953 0.24987 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25002 0.25078 Eigenvalues --- 0.26217 1.07644 1.08223 1.08806 1.16518 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.70497313D-04. Quartic linear search produced a step of 0.51253. Iteration 1 RMS(Cart)= 0.04897353 RMS(Int)= 0.00137919 Iteration 2 RMS(Cart)= 0.00141010 RMS(Int)= 0.00014019 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00014019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79692 0.00007 -0.00330 0.00431 0.00101 3.79793 R2 3.88688 0.00030 -0.00692 0.01036 0.00344 3.89033 R3 3.80553 -0.00028 -0.00239 0.00098 -0.00141 3.80412 R4 3.88631 0.00033 -0.00715 0.01081 0.00366 3.88997 R5 4.73432 0.00065 0.00174 0.00901 0.01075 4.74506 R6 4.76427 -0.00012 0.00311 -0.00207 0.00105 4.76531 R7 2.22386 -0.00126 0.00275 -0.00229 0.00046 2.22433 R8 2.21761 -0.00070 0.00301 -0.00158 0.00144 2.21905 R9 2.22234 -0.00095 0.00307 -0.00199 0.00109 2.22342 R10 2.21759 -0.00067 0.00306 -0.00157 0.00149 2.21907 R11 4.20753 0.00255 0.00429 0.01605 0.02034 4.22788 R12 4.22610 0.00133 -0.00590 0.00830 0.00239 4.22849 R13 4.21703 0.00134 -0.00669 0.00835 0.00167 4.21869 R14 4.22406 0.00149 -0.00214 0.00779 0.00565 4.22971 R15 4.21296 0.00202 0.00096 0.01225 0.01321 4.22618 R16 4.21630 0.00136 -0.00678 0.00880 0.00202 4.21832 A1 1.57076 0.00000 0.00025 -0.00119 -0.00073 1.57004 A2 1.50799 0.00038 0.00061 0.00154 0.00215 1.51013 A3 1.55168 -0.00006 -0.00140 0.00084 -0.00077 1.55091 A4 1.55629 0.00001 0.00313 -0.00038 0.00275 1.55904 A5 3.04901 0.00177 0.00573 0.00723 0.01292 3.06194 A6 1.55076 -0.00007 -0.00147 -0.00009 -0.00150 1.54926 A7 1.58740 0.00008 0.00081 0.00064 0.00148 1.58888 A8 1.56813 0.00005 -0.00094 -0.00029 -0.00101 1.56712 A9 1.56967 0.00012 0.00177 0.00043 0.00213 1.57180 A10 3.06420 0.00039 0.00372 0.00118 0.00489 3.06909 A11 1.54103 0.00139 0.00512 0.00570 0.01082 1.55185 A12 1.57391 -0.00014 -0.00113 -0.00100 -0.00213 1.57178 A13 1.59069 0.00006 0.00224 0.00083 0.00284 1.59353 A14 1.67787 -0.00178 -0.00886 -0.00687 -0.01572 1.66215 A15 2.05036 -0.00271 -0.03027 -0.00665 -0.03686 2.01350 A16 2.06392 0.00126 0.00888 0.00429 0.01276 2.07668 A17 2.07295 0.00126 0.00637 0.00719 0.01317 2.08611 A18 1.72568 0.00070 0.00366 -0.00149 0.00222 1.72790 A19 1.73003 0.00092 0.00612 0.00172 0.00790 1.73792 A20 1.75560 -0.00144 0.00902 -0.00656 0.00183 1.75744 A21 2.00017 0.00084 -0.00026 0.00755 0.00697 2.00714 A22 2.12873 -0.00368 -0.02266 -0.01473 -0.03745 2.09128 A23 2.06615 0.00174 0.00686 0.00810 0.01484 2.08099 A24 1.71282 0.00152 0.00563 0.00370 0.00912 1.72194 A25 1.73958 -0.00115 0.00947 -0.00341 0.00575 1.74533 A26 1.74597 0.00104 0.00668 -0.00074 0.00602 1.75199 A27 3.17677 0.00036 0.00006 0.00164 0.00170 3.17846 A28 3.16954 -0.00008 0.00037 -0.00048 -0.00011 3.16943 A29 3.20127 -0.00133 -0.00148 -0.00615 -0.00763 3.19364 A30 3.16917 -0.00009 -0.00004 -0.00039 -0.00043 3.16874 A31 3.12159 0.00005 0.00036 0.00034 0.00069 3.12228 A32 3.13693 0.00032 0.00032 0.00150 0.00182 3.13874 A33 3.17511 -0.00009 -0.00064 -0.00026 -0.00090 3.17421 A34 3.13478 0.00058 0.00056 0.00273 0.00329 3.13807 A35 3.17667 -0.00005 -0.00010 -0.00028 -0.00038 3.17629 D1 0.53956 -0.00004 -0.02523 -0.02715 -0.05260 0.48697 D2 2.60746 -0.00034 -0.03930 -0.03145 -0.07106 2.53640 D3 -1.54269 -0.00002 -0.01173 -0.03003 -0.04188 -1.58458 D4 2.11009 -0.00004 -0.02494 -0.02836 -0.05330 2.05679 D5 -2.10520 -0.00034 -0.03901 -0.03266 -0.07176 -2.17696 D6 0.02783 -0.00003 -0.01144 -0.03124 -0.04258 -0.01475 D7 0.58438 -0.00001 -0.01512 -0.03489 -0.05000 0.53437 D8 2.65227 -0.00031 -0.02919 -0.03919 -0.06846 2.58381 D9 -1.49788 0.00000 -0.00162 -0.03777 -0.03929 -1.53717 D10 -1.01206 0.00002 -0.02387 -0.02800 -0.05186 -1.06393 D11 1.05583 -0.00028 -0.03794 -0.03231 -0.07032 0.98551 D12 -3.09432 0.00003 -0.01037 -0.03088 -0.04115 -3.13547 D13 -2.60320 -0.00002 -0.02594 -0.02869 -0.05444 -2.65764 D14 -0.53531 -0.00031 -0.04001 -0.03300 -0.07290 -0.60820 D15 1.59773 0.00000 -0.01244 -0.03157 -0.04372 1.55401 D16 0.41178 0.00012 0.00044 -0.02201 -0.02158 0.39020 D17 2.47101 0.00000 -0.01141 -0.02199 -0.03339 2.43763 D18 -1.63406 -0.00037 -0.01763 -0.03007 -0.04778 -1.68184 D19 -1.12991 0.00021 0.00867 -0.00370 0.00500 -1.12492 D20 0.92933 0.00009 -0.00318 -0.00368 -0.00681 0.92251 D21 3.10744 -0.00028 -0.00940 -0.01176 -0.02121 3.08623 D22 0.42092 0.00014 0.00722 -0.00379 0.00349 0.42441 D23 2.48015 0.00002 -0.00463 -0.00377 -0.00832 2.47184 D24 -1.62492 -0.00035 -0.01085 -0.01185 -0.02272 -1.64763 D25 1.99000 0.00029 0.00901 -0.00327 0.00579 1.99578 D26 -2.23395 0.00017 -0.00285 -0.00325 -0.00602 -2.23997 D27 -0.05584 -0.00020 -0.00907 -0.01133 -0.02042 -0.07626 D28 -2.71712 0.00012 0.00797 -0.00433 0.00359 -2.71353 D29 -0.65788 0.00000 -0.00389 -0.00431 -0.00822 -0.66610 D30 1.52023 -0.00037 -0.01011 -0.01239 -0.02262 1.49761 Item Value Threshold Converged? Maximum Force 0.003675 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.195787 0.001800 NO RMS Displacement 0.049301 0.001200 NO Predicted change in Energy=-3.528017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.014274 -0.954503 0.008631 2 8 0 -2.217100 -3.229055 -0.001253 3 8 0 0.103773 -1.076677 -3.220242 4 8 0 2.071719 -3.390052 0.057408 5 6 0 -1.412591 -2.369859 0.003516 6 6 0 0.069125 -1.004586 -2.048701 7 6 0 1.342488 -2.466919 0.037479 8 8 0 -0.080186 -1.011253 3.238985 9 6 0 -0.042759 -0.962579 2.066309 10 15 0 -1.774520 0.807087 -0.036513 11 15 0 1.940195 0.673308 0.011066 12 17 0 -3.724514 0.216820 0.887936 13 17 0 -1.433629 2.726956 1.061144 14 17 0 -2.511426 1.576716 -1.998250 15 17 0 3.864152 -0.136376 -0.796792 16 17 0 1.819818 2.540437 -1.214011 17 17 0 2.656860 1.511206 1.951996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186333 0.000000 3 O 3.232423 4.514540 0.000000 4 O 3.188630 4.292241 4.468501 0.000000 5 C 2.009776 1.177063 3.790025 3.630994 0.000000 6 C 2.058673 3.790400 1.174268 3.759857 2.875942 7 C 2.013055 3.640469 3.752324 1.176584 2.756997 8 O 3.232233 4.470368 6.462177 4.517944 3.753581 9 C 2.058484 3.760251 5.289812 3.794645 2.848155 10 P 2.510980 4.060489 4.148817 5.693712 3.197747 11 P 2.521695 5.701903 4.108071 4.065752 4.527924 12 Cl 4.015433 3.864843 5.762468 6.877181 3.580237 13 Cl 4.093573 6.100540 5.929713 7.121288 5.205434 14 Cl 4.100464 5.212491 3.920845 7.063975 4.559601 15 Cl 4.017412 6.868710 4.571403 3.811677 5.785581 16 Cl 4.119399 7.145245 4.478090 6.070474 6.003486 17 Cl 4.103614 7.073949 6.321981 5.287172 5.951443 6 7 8 9 10 6 C 0.000000 7 C 2.848160 0.000000 8 O 5.289798 3.793759 0.000000 9 C 4.116745 2.880642 1.174283 0.000000 10 P 3.275682 4.521099 4.111692 3.248472 0.000000 11 P 3.249442 3.196714 4.164031 3.291239 3.717428 12 Cl 4.950491 5.796571 4.507407 4.041641 2.237297 13 Cl 5.084665 5.977546 4.533101 4.069096 2.237622 14 Cl 3.650330 5.945404 6.327491 5.391009 2.232437 15 Cl 4.089413 3.533586 5.710579 4.913646 5.767389 16 Cl 4.040894 5.183405 6.004473 5.147894 4.160561 17 Cl 5.388057 4.606347 3.938346 3.663417 4.907859 11 12 13 14 15 11 P 0.000000 12 Cl 5.750322 0.000000 13 Cl 4.086909 3.402784 0.000000 14 Cl 4.966934 3.413352 3.441598 0.000000 15 Cl 2.238266 7.781446 6.302149 6.710156 0.000000 16 Cl 2.236398 6.368437 3.974423 4.505937 3.393922 17 Cl 2.232239 6.597696 4.359331 6.505377 3.424605 16 17 16 Cl 0.000000 17 Cl 3.432718 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 -0.009403 1.020869 -0.001790 2 8 0 -2.163690 3.368212 0.039955 3 8 0 0.094851 1.106018 3.227829 4 8 0 2.127894 3.386955 -0.032779 5 6 0 -1.388281 2.482808 0.023292 6 6 0 0.053926 1.047451 2.055737 7 6 0 1.368373 2.488452 -0.019778 8 8 0 -0.112657 1.114716 -3.231010 9 6 0 -0.072975 1.052488 -2.059049 10 15 0 -1.855750 -0.680574 0.031592 11 15 0 1.861181 -0.670037 -0.028234 12 17 0 -3.788052 -0.016026 -0.879497 13 17 0 -1.582681 -2.599072 -1.087225 14 17 0 -2.611371 -1.445841 1.987910 15 17 0 3.813728 0.066607 0.780933 16 17 0 1.682720 -2.544910 1.177783 17 17 0 2.543068 -1.510861 -1.980396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324622 0.1732053 0.1489006 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.3242178388 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12080. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576774537 A.U. after 15 cycles Convg = 0.7951D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12080. 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 0.001600982 -0.000266332 -0.001108492 2 8 0.001534740 0.001425379 0.000185299 3 8 -0.000120250 0.000159830 0.002151007 4 8 -0.000678185 0.001681800 -0.000363954 5 6 -0.001861672 -0.001065027 -0.001088729 6 6 0.000037683 -0.000191889 -0.001718904 7 6 0.000073681 -0.001580576 0.001704833 8 8 0.000067936 0.000138985 -0.002181706 9 6 0.000054879 -0.000071246 0.001802632 10 15 0.000991909 -0.001346321 0.000863448 11 15 -0.001494640 -0.001609142 -0.000393816 12 17 -0.000769488 0.000125967 0.000196188 13 17 -0.000130716 0.000631880 0.000049666 14 17 -0.000248244 0.000733376 -0.000254850 15 17 0.000687587 0.000192388 0.000225418 16 17 -0.000384117 0.000553995 -0.000358337 17 17 0.000637913 0.000486933 0.000290296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181706 RMS 0.000997287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002186794 RMS 0.000671249 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.18D+00 RLast= 2.42D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00200 0.00231 0.00287 0.00293 0.03269 Eigenvalues --- 0.04141 0.04503 0.04731 0.09012 0.09265 Eigenvalues --- 0.10024 0.10539 0.11280 0.11282 0.11314 Eigenvalues --- 0.11769 0.12665 0.13680 0.13706 0.14106 Eigenvalues --- 0.14567 0.14655 0.15222 0.15559 0.17303 Eigenvalues --- 0.24932 0.24978 0.24981 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25013 0.25068 Eigenvalues --- 0.28081 1.07639 1.08237 1.08807 1.21035 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.23599146D-04. Quartic linear search produced a step of 0.32138. Iteration 1 RMS(Cart)= 0.02832285 RMS(Int)= 0.00058905 Iteration 2 RMS(Cart)= 0.00063362 RMS(Int)= 0.00006417 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00006417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79793 -0.00002 0.00032 0.00044 0.00077 3.79869 R2 3.89033 -0.00043 0.00111 -0.00401 -0.00290 3.88743 R3 3.80412 -0.00046 -0.00045 -0.00222 -0.00267 3.80145 R4 3.88997 -0.00038 0.00118 -0.00368 -0.00250 3.88747 R5 4.74506 0.00020 0.00345 0.00125 0.00471 4.74977 R6 4.76531 -0.00067 0.00034 -0.00751 -0.00717 4.75814 R7 2.22433 -0.00209 0.00015 -0.00128 -0.00113 2.22319 R8 2.21905 -0.00216 0.00046 -0.00143 -0.00097 2.21808 R9 2.22342 -0.00175 0.00035 -0.00091 -0.00056 2.22286 R10 2.21907 -0.00219 0.00048 -0.00147 -0.00099 2.21808 R11 4.22788 0.00072 0.00654 0.00165 0.00819 4.23606 R12 4.22849 0.00055 0.00077 0.00182 0.00259 4.23109 R13 4.21869 0.00056 0.00054 0.00181 0.00234 4.22104 R14 4.22971 0.00044 0.00182 0.00077 0.00258 4.23229 R15 4.22618 0.00068 0.00425 0.00221 0.00646 4.23264 R16 4.21832 0.00064 0.00065 0.00268 0.00333 4.22165 A1 1.57004 -0.00005 -0.00023 -0.00108 -0.00116 1.56888 A2 1.51013 0.00034 0.00069 0.00125 0.00194 1.51207 A3 1.55091 0.00010 -0.00025 0.00154 0.00114 1.55204 A4 1.55904 -0.00004 0.00088 0.00013 0.00102 1.56007 A5 3.06194 0.00109 0.00415 0.00394 0.00806 3.06999 A6 1.54926 0.00004 -0.00048 0.00115 0.00064 1.54990 A7 1.58888 -0.00003 0.00048 0.00060 0.00103 1.58991 A8 1.56712 0.00011 -0.00032 -0.00008 -0.00024 1.56688 A9 1.57180 -0.00002 0.00069 -0.00100 -0.00029 1.57151 A10 3.06909 0.00030 0.00157 0.00146 0.00303 3.07212 A11 1.55185 0.00076 0.00348 0.00274 0.00620 1.55805 A12 1.57178 0.00001 -0.00068 -0.00068 -0.00133 1.57046 A13 1.59353 -0.00013 0.00091 -0.00029 0.00045 1.59398 A14 1.66215 -0.00105 -0.00505 -0.00412 -0.00917 1.65299 A15 2.01350 0.00068 -0.01185 0.00523 -0.00658 2.00693 A16 2.07668 0.00030 0.00410 -0.00048 0.00355 2.08023 A17 2.08611 0.00090 0.00423 0.00297 0.00715 2.09326 A18 1.72790 -0.00056 0.00071 -0.00189 -0.00116 1.72673 A19 1.73792 -0.00079 0.00254 -0.00159 0.00100 1.73892 A20 1.75744 -0.00100 0.00059 -0.00585 -0.00537 1.75207 A21 2.00714 0.00126 0.00224 0.00639 0.00855 2.01569 A22 2.09128 -0.00138 -0.01204 -0.00551 -0.01750 2.07378 A23 2.08099 0.00137 0.00477 0.00461 0.00930 2.09029 A24 1.72194 0.00008 0.00293 0.00065 0.00362 1.72556 A25 1.74533 -0.00152 0.00185 -0.00453 -0.00285 1.74248 A26 1.75199 -0.00014 0.00194 -0.00274 -0.00077 1.75122 A27 3.17846 0.00033 0.00055 0.00120 0.00175 3.18021 A28 3.16943 -0.00013 -0.00004 -0.00053 -0.00057 3.16886 A29 3.19364 -0.00113 -0.00245 -0.00416 -0.00662 3.18702 A30 3.16874 -0.00006 -0.00014 -0.00024 -0.00038 3.16836 A31 3.12228 0.00001 0.00022 0.00010 0.00031 3.12259 A32 3.13874 0.00029 0.00058 0.00109 0.00167 3.14041 A33 3.17421 0.00003 -0.00029 0.00015 -0.00014 3.17407 A34 3.13807 0.00057 0.00106 0.00216 0.00322 3.14129 A35 3.17629 -0.00006 -0.00012 -0.00027 -0.00039 3.17589 D1 0.48697 0.00005 -0.01690 -0.01218 -0.02924 0.45772 D2 2.53640 0.00011 -0.02284 -0.01069 -0.03369 2.50271 D3 -1.58458 -0.00019 -0.01346 -0.01717 -0.03076 -1.61534 D4 2.05679 0.00000 -0.01713 -0.01327 -0.03040 2.02639 D5 -2.17696 0.00005 -0.02306 -0.01177 -0.03485 -2.21181 D6 -0.01475 -0.00025 -0.01369 -0.01826 -0.03192 -0.04667 D7 0.53437 -0.00004 -0.01607 -0.03642 -0.05249 0.48188 D8 2.58381 0.00001 -0.02200 -0.03492 -0.05695 2.52686 D9 -1.53717 -0.00029 -0.01263 -0.04141 -0.05402 -1.59118 D10 -1.06393 -0.00005 -0.01667 -0.01373 -0.03040 -1.09432 D11 0.98551 0.00001 -0.02260 -0.01224 -0.03485 0.95066 D12 -3.13547 -0.00029 -0.01322 -0.01872 -0.03192 3.11580 D13 -2.65764 0.00009 -0.01749 -0.01336 -0.03071 -2.68835 D14 -0.60820 0.00014 -0.02343 -0.01187 -0.03517 -0.64337 D15 1.55401 -0.00016 -0.01405 -0.01835 -0.03224 1.52177 D16 0.39020 -0.00007 -0.00693 -0.02600 -0.03292 0.35728 D17 2.43763 0.00003 -0.01073 -0.02394 -0.03469 2.40294 D18 -1.68184 -0.00019 -0.01536 -0.02914 -0.04455 -1.72639 D19 -1.12492 -0.00003 0.00161 -0.00868 -0.00703 -1.13195 D20 0.92251 0.00007 -0.00219 -0.00662 -0.00880 0.91371 D21 3.08623 -0.00016 -0.00682 -0.01182 -0.01866 3.06757 D22 0.42441 0.00000 0.00112 -0.00753 -0.00641 0.41800 D23 2.47184 0.00011 -0.00267 -0.00547 -0.00817 2.46366 D24 -1.64763 -0.00012 -0.00730 -0.01068 -0.01804 -1.66567 D25 1.99578 0.00000 0.00186 -0.00847 -0.00657 1.98922 D26 -2.23997 0.00010 -0.00194 -0.00641 -0.00833 -2.24831 D27 -0.07626 -0.00012 -0.00656 -0.01162 -0.01819 -0.09445 D28 -2.71353 -0.00002 0.00115 -0.00928 -0.00807 -2.72160 D29 -0.66610 0.00008 -0.00264 -0.00722 -0.00984 -0.67594 D30 1.49761 -0.00014 -0.00727 -0.01242 -0.01970 1.47791 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.118544 0.001800 NO RMS Displacement 0.028796 0.001200 NO Predicted change in Energy=-9.123385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017607 -0.962273 0.010089 2 8 0 -2.224576 -3.225846 0.004253 3 8 0 0.102031 -1.089379 -3.216695 4 8 0 2.071471 -3.398913 0.059417 5 6 0 -1.417263 -2.370097 0.006580 6 6 0 0.069655 -1.015836 -2.045694 7 6 0 1.339544 -2.478263 0.040998 8 8 0 -0.073490 -1.012237 3.238816 9 6 0 -0.037429 -0.966388 2.066507 10 15 0 -1.761532 0.812644 -0.033121 11 15 0 1.936313 0.668179 0.006312 12 17 0 -3.730972 0.200879 0.845484 13 17 0 -1.441711 2.707481 1.115967 14 17 0 -2.463982 1.639447 -1.985626 15 17 0 3.874300 -0.125808 -0.787255 16 17 0 1.780252 2.516271 -1.249467 17 17 0 2.645459 1.550811 1.932144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186091 0.000000 3 O 3.230389 4.511329 0.000000 4 O 3.187162 4.299885 4.466043 0.000000 5 C 2.010182 1.176464 3.786554 3.637653 0.000000 6 C 2.057139 3.788129 1.173755 3.757368 2.873460 7 C 2.011641 3.641865 3.751399 1.176287 2.759143 8 O 3.230398 4.470977 6.458357 4.517262 3.754578 9 C 2.057159 3.760539 5.286473 3.793818 2.849148 10 P 2.513470 4.065121 4.150386 5.695409 3.201552 11 P 2.517900 5.698809 4.103824 4.069683 4.525217 12 Cl 4.012811 3.836580 5.732188 6.873481 3.559063 13 Cl 4.101179 6.087130 5.964163 7.123678 5.197416 14 Cl 4.112190 5.261939 3.942898 7.080791 4.597928 15 Cl 4.026104 6.887163 4.589189 3.831483 5.802382 16 Cl 4.098008 7.112128 4.437017 6.065260 5.973135 17 Cl 4.112845 7.088755 6.320614 5.323188 5.965486 6 7 8 9 10 6 C 0.000000 7 C 2.847032 0.000000 8 O 5.286449 3.791034 0.000000 9 C 4.113892 2.878283 1.173759 0.000000 10 P 3.278267 4.522415 4.109166 3.247448 0.000000 11 P 3.245157 3.202722 4.160791 3.288141 3.700876 12 Cl 4.927887 5.790953 4.536173 4.061485 2.241628 13 Cl 5.113063 5.981879 4.496089 4.046337 2.238994 14 Cl 3.670620 5.960667 6.327770 5.394285 2.233677 15 Cl 4.105014 3.555986 5.707893 4.914485 5.762986 16 Cl 4.004485 5.177344 6.002617 5.140872 4.114131 17 Cl 5.389400 4.638457 3.958445 3.681335 4.881467 11 12 13 14 15 11 P 0.000000 12 Cl 5.748104 0.000000 13 Cl 4.098919 3.405426 0.000000 14 Cl 4.926842 3.419053 3.435930 0.000000 15 Cl 2.239633 7.785417 6.317416 6.687753 0.000000 16 Cl 2.239817 6.334307 4.001611 4.395939 3.402830 17 Cl 2.234000 6.607723 4.325388 6.439190 3.422898 16 17 16 Cl 0.000000 17 Cl 3.435600 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 -0.002716 1.029765 -0.001911 2 8 0 -2.159960 3.373906 0.047906 3 8 0 0.108477 1.113523 3.225477 4 8 0 2.139066 3.389760 -0.036578 5 6 0 -1.384731 2.489181 0.029247 6 6 0 0.065378 1.055796 2.053935 7 6 0 1.373888 2.496452 -0.024021 8 8 0 -0.114071 1.123213 -3.229037 9 6 0 -0.071677 1.061486 -2.057669 10 15 0 -1.845648 -0.679017 0.032689 11 15 0 1.854651 -0.669970 -0.032036 12 17 0 -3.797217 0.015547 -0.823964 13 17 0 -1.603691 -2.569875 -1.141707 14 17 0 -2.564640 -1.503697 1.980064 15 17 0 3.825953 0.042373 0.756943 16 17 0 1.639288 -2.526568 1.202243 17 17 0 2.517589 -1.554018 -1.973615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2318695 0.1739311 0.1491110 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4396525048 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576901823 A.U. after 14 cycles Convg = 0.8189D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12076. 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 0.001078626 0.000411846 -0.000816366 2 8 0.000914897 0.000862560 0.000120131 3 8 -0.000097857 0.000086831 0.001128143 4 8 -0.000438664 0.001037341 -0.000237534 5 6 -0.001247466 -0.000741793 -0.000983153 6 6 0.000039346 -0.000115346 -0.001259368 7 6 0.000251752 -0.001029291 0.001442802 8 8 0.000048805 0.000094311 -0.001145032 9 6 0.000074090 -0.000101725 0.001302365 10 15 -0.000020111 -0.001210251 0.001102933 11 15 -0.000952259 -0.000871520 -0.000653543 12 17 -0.000142917 0.000478832 -0.000191987 13 17 0.000023664 0.000177646 -0.000012834 14 17 -0.000094438 0.000316675 -0.000021048 15 17 0.000251691 0.000299875 0.000257657 16 17 -0.000036683 0.000078438 -0.000017603 17 17 0.000347524 0.000225571 -0.000015560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442802 RMS 0.000667529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001316902 RMS 0.000410497 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.40D+00 RLast= 1.69D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00142 0.00234 0.00278 0.00284 0.03578 Eigenvalues --- 0.04132 0.04501 0.04740 0.08853 0.09207 Eigenvalues --- 0.10050 0.10776 0.11277 0.11282 0.11304 Eigenvalues --- 0.11761 0.12484 0.13464 0.13707 0.13983 Eigenvalues --- 0.14525 0.14717 0.15023 0.15606 0.17478 Eigenvalues --- 0.24775 0.24946 0.24993 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25004 0.25010 0.25314 Eigenvalues --- 0.27391 1.07625 1.08248 1.08807 1.15019 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.81197387D-05. Quartic linear search produced a step of 0.75279. Iteration 1 RMS(Cart)= 0.02940422 RMS(Int)= 0.00069862 Iteration 2 RMS(Cart)= 0.00085993 RMS(Int)= 0.00007891 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00007890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79869 0.00015 0.00058 0.00150 0.00207 3.80077 R2 3.88743 0.00013 -0.00218 0.00289 0.00071 3.88813 R3 3.80145 -0.00011 -0.00201 0.00043 -0.00158 3.79987 R4 3.88747 0.00015 -0.00188 0.00294 0.00106 3.88852 R5 4.74977 -0.00002 0.00354 -0.00140 0.00214 4.75191 R6 4.75814 -0.00047 -0.00540 -0.00385 -0.00925 4.74889 R7 2.22319 -0.00126 -0.00085 -0.00058 -0.00143 2.22176 R8 2.21808 -0.00113 -0.00073 -0.00034 -0.00107 2.21700 R9 2.22286 -0.00109 -0.00042 -0.00051 -0.00093 2.22193 R10 2.21808 -0.00115 -0.00075 -0.00035 -0.00109 2.21699 R11 4.23606 -0.00008 0.00616 -0.00245 0.00372 4.23978 R12 4.23109 0.00015 0.00195 0.00093 0.00288 4.23396 R13 4.22104 0.00017 0.00176 0.00115 0.00291 4.22395 R14 4.23229 0.00002 0.00194 -0.00007 0.00187 4.23416 R15 4.23264 0.00008 0.00486 -0.00037 0.00449 4.23713 R16 4.22165 0.00019 0.00250 0.00100 0.00350 4.22515 A1 1.56888 -0.00006 -0.00087 -0.00106 -0.00174 1.56714 A2 1.51207 0.00030 0.00146 0.00119 0.00266 1.51473 A3 1.55204 0.00009 0.00086 0.00113 0.00179 1.55384 A4 1.56007 -0.00005 0.00077 -0.00038 0.00043 1.56050 A5 3.06999 0.00058 0.00607 0.00132 0.00733 3.07732 A6 1.54990 0.00006 0.00048 0.00132 0.00172 1.55162 A7 1.58991 -0.00005 0.00078 0.00048 0.00116 1.59107 A8 1.56688 0.00011 -0.00018 0.00019 0.00021 1.56709 A9 1.57151 -0.00007 -0.00022 -0.00149 -0.00163 1.56988 A10 3.07212 0.00025 0.00228 0.00086 0.00310 3.07521 A11 1.55805 0.00028 0.00467 0.00019 0.00483 1.56288 A12 1.57046 0.00007 -0.00100 -0.00028 -0.00119 1.56927 A13 1.59398 -0.00012 0.00034 -0.00025 -0.00011 1.59387 A14 1.65299 -0.00053 -0.00690 -0.00100 -0.00790 1.64508 A15 2.00693 0.00132 -0.00495 0.00839 0.00343 2.01036 A16 2.08023 -0.00030 0.00267 -0.00352 -0.00085 2.07939 A17 2.09326 0.00033 0.00538 -0.00072 0.00465 2.09791 A18 1.72673 -0.00056 -0.00088 -0.00073 -0.00160 1.72513 A19 1.73892 -0.00089 0.00075 -0.00192 -0.00118 1.73774 A20 1.75207 -0.00023 -0.00404 -0.00200 -0.00606 1.74601 A21 2.01569 0.00094 0.00643 0.00340 0.00979 2.02548 A22 2.07378 -0.00041 -0.01317 0.00027 -0.01283 2.06095 A23 2.09029 0.00073 0.00700 0.00111 0.00804 2.09832 A24 1.72556 -0.00027 0.00273 -0.00090 0.00191 1.72747 A25 1.74248 -0.00104 -0.00215 -0.00326 -0.00555 1.73692 A26 1.75122 -0.00028 -0.00058 -0.00177 -0.00232 1.74890 A27 3.18021 0.00017 0.00132 0.00036 0.00167 3.18189 A28 3.16886 -0.00013 -0.00043 -0.00054 -0.00097 3.16790 A29 3.18702 -0.00067 -0.00498 -0.00179 -0.00677 3.18025 A30 3.16836 -0.00009 -0.00029 -0.00046 -0.00075 3.16761 A31 3.12259 -0.00002 0.00024 -0.00020 0.00003 3.12263 A32 3.14041 0.00019 0.00126 0.00060 0.00185 3.14227 A33 3.17407 0.00006 -0.00010 0.00027 0.00017 3.17424 A34 3.14129 0.00037 0.00242 0.00110 0.00352 3.14481 A35 3.17589 -0.00005 -0.00029 -0.00016 -0.00046 3.17544 D1 0.45772 0.00004 -0.02201 -0.00658 -0.02879 0.42894 D2 2.50271 0.00016 -0.02536 -0.00319 -0.02874 2.47396 D3 -1.61534 -0.00016 -0.02316 -0.01087 -0.03422 -1.64956 D4 2.02639 -0.00002 -0.02288 -0.00765 -0.03053 1.99587 D5 -2.21181 0.00010 -0.02623 -0.00426 -0.03049 -2.24229 D6 -0.04667 -0.00023 -0.02403 -0.01194 -0.03596 -0.08263 D7 0.48188 -0.00006 -0.03952 -0.03318 -0.07271 0.40917 D8 2.52686 0.00006 -0.04287 -0.02979 -0.07266 2.45420 D9 -1.59118 -0.00027 -0.04066 -0.03747 -0.07814 -1.66932 D10 -1.09432 -0.00005 -0.02288 -0.00772 -0.03059 -1.12492 D11 0.95066 0.00008 -0.02623 -0.00432 -0.03055 0.92011 D12 3.11580 -0.00025 -0.02403 -0.01201 -0.03603 3.07977 D13 -2.68835 0.00008 -0.02312 -0.00744 -0.03038 -2.71873 D14 -0.64337 0.00020 -0.02647 -0.00405 -0.03034 -0.67371 D15 1.52177 -0.00013 -0.02427 -0.01173 -0.03581 1.48596 D16 0.35728 -0.00009 -0.02478 -0.02599 -0.05076 0.30652 D17 2.40294 0.00000 -0.02611 -0.02409 -0.05023 2.35271 D18 -1.72639 -0.00011 -0.03353 -0.02540 -0.05897 -1.78536 D19 -1.13195 -0.00007 -0.00529 -0.01230 -0.01756 -1.14951 D20 0.91371 0.00002 -0.00662 -0.01041 -0.01703 0.89668 D21 3.06757 -0.00008 -0.01405 -0.01171 -0.02577 3.04180 D22 0.41800 -0.00002 -0.00482 -0.01099 -0.01586 0.40214 D23 2.46366 0.00008 -0.00615 -0.00909 -0.01533 2.44833 D24 -1.66567 -0.00003 -0.01358 -0.01039 -0.02408 -1.68974 D25 1.98922 -0.00008 -0.00494 -0.01247 -0.01737 1.97184 D26 -2.24831 0.00001 -0.00627 -0.01057 -0.01685 -2.26516 D27 -0.09445 -0.00009 -0.01370 -0.01188 -0.02559 -0.12004 D28 -2.72160 -0.00003 -0.00608 -0.01280 -0.01876 -2.74036 D29 -0.67594 0.00006 -0.00741 -0.01090 -0.01823 -0.69417 D30 1.47791 -0.00004 -0.01483 -0.01221 -0.02697 1.45094 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.113539 0.001800 NO RMS Displacement 0.030143 0.001200 NO Predicted change in Energy=-5.946054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.019853 -0.970266 0.010628 2 8 0 -2.230642 -3.225993 0.009017 3 8 0 0.093802 -1.099654 -3.216144 4 8 0 2.075391 -3.404058 0.058522 5 6 0 -1.421684 -2.372839 0.008794 6 6 0 0.065945 -1.025740 -2.045620 7 6 0 1.338933 -2.487614 0.042544 8 8 0 -0.061650 -1.016123 3.239675 9 6 0 -0.029438 -0.972335 2.067755 10 15 0 -1.751973 0.813693 -0.026197 11 15 0 1.929482 0.663258 0.000045 12 17 0 -3.743896 0.198208 0.802741 13 17 0 -1.443528 2.682594 1.170458 14 17 0 -2.415486 1.699529 -1.968168 15 17 0 3.886929 -0.116160 -0.762384 16 17 0 1.751584 2.486675 -1.292605 17 17 0 2.622054 1.597494 1.909648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186383 0.000000 3 O 3.230212 4.508439 0.000000 4 O 3.186043 4.309998 4.467707 0.000000 5 C 2.011279 1.175706 3.783903 3.646288 0.000000 6 C 2.057512 3.786418 1.173187 3.757882 2.871991 7 C 2.010805 3.645298 3.754442 1.175795 2.763208 8 O 3.230401 4.474953 6.458231 4.515408 3.758851 9 C 2.057718 3.763333 5.286869 3.792176 2.852907 10 P 2.514605 4.068100 4.152535 5.696080 3.203796 11 P 2.513005 5.694997 4.101396 4.070353 4.521977 12 Cl 4.019775 3.826891 5.706471 6.884351 3.554337 13 Cl 4.102448 6.072882 5.992584 7.118042 5.187229 14 Cl 4.119990 5.310762 3.960984 7.093803 4.634674 15 Cl 4.035011 6.905852 4.623419 3.842633 5.819681 16 Cl 4.080165 7.084273 4.394314 6.052365 5.947953 17 Cl 4.119601 7.101203 6.319842 5.361066 5.977341 6 7 8 9 10 6 C 0.000000 7 C 2.849211 0.000000 8 O 5.286843 3.787950 0.000000 9 C 4.114827 2.875759 1.173180 0.000000 10 P 3.281221 4.522948 4.107474 3.246792 0.000000 11 P 3.241948 3.206018 4.156938 3.284503 3.684621 12 Cl 4.911833 5.798853 4.579540 4.094829 2.243595 13 Cl 5.135505 5.978740 4.457775 4.020360 2.240516 14 Cl 3.686541 5.972503 6.327475 5.396364 2.235219 15 Cl 4.132063 3.572672 5.693653 4.907204 5.762275 16 Cl 3.968056 5.166861 6.008242 5.140895 4.083818 17 Cl 5.390657 4.671250 3.975202 3.695866 4.847056 11 12 13 14 15 11 P 0.000000 12 Cl 5.748723 0.000000 13 Cl 4.101802 3.405743 0.000000 14 Cl 4.881236 3.420026 3.429591 0.000000 15 Cl 2.240622 7.796020 6.323185 6.668663 0.000000 16 Cl 2.242195 6.310932 4.039035 4.294235 3.408163 17 Cl 2.235852 6.611246 4.272330 6.358040 3.417056 16 17 16 Cl 0.000000 17 Cl 3.435517 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 0.002830 1.038948 -0.002076 2 8 0 -2.155718 3.382179 0.052484 3 8 0 0.115060 1.122942 3.225092 4 8 0 2.153254 3.389482 -0.041246 5 6 0 -1.381491 2.497598 0.033136 6 6 0 0.072240 1.065560 2.054092 7 6 0 1.381014 2.502922 -0.028959 8 8 0 -0.109978 1.130375 -3.229212 9 6 0 -0.067491 1.069967 -2.058359 10 15 0 -1.838306 -0.673463 0.031217 11 15 0 1.845756 -0.669230 -0.032861 12 17 0 -3.812498 0.031580 -0.768281 13 17 0 -1.617009 -2.537289 -1.192340 14 17 0 -2.516636 -1.557613 1.968831 15 17 0 3.840484 0.021651 0.718226 16 17 0 1.608534 -2.500932 1.238370 17 17 0 2.480821 -1.605133 -1.961543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313995 0.1745968 0.1493109 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4369897648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576975669 A.U. after 14 cycles Convg = 0.5732D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12077. 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 0.000185920 0.000496946 -0.000355768 2 8 0.000047177 0.000095722 0.000038469 3 8 -0.000062454 0.000000286 0.000154748 4 8 -0.000053230 0.000137269 -0.000048741 5 6 -0.000210698 -0.000090313 -0.000775886 6 6 0.000035935 -0.000006957 -0.000210869 7 6 0.000210478 -0.000149156 0.000976200 8 8 0.000031485 0.000029328 -0.000135702 9 6 0.000064901 -0.000073043 0.000179718 10 15 -0.000628420 -0.000538330 0.001000160 11 15 -0.000158787 0.000002068 -0.000730238 12 17 0.000289935 0.000463556 -0.000335669 13 17 0.000150042 -0.000212628 -0.000027123 14 17 0.000013836 -0.000094820 0.000095866 15 17 -0.000098684 0.000220286 0.000157262 16 17 0.000171708 -0.000240615 0.000192551 17 17 0.000010856 -0.000039600 -0.000174977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000160 RMS 0.000320433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001111384 RMS 0.000212314 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.24D+00 RLast= 2.08D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00110 0.00234 0.00268 0.00278 0.03659 Eigenvalues --- 0.03868 0.04515 0.04704 0.08981 0.09165 Eigenvalues --- 0.10064 0.10697 0.11279 0.11284 0.11316 Eigenvalues --- 0.11757 0.12720 0.13705 0.13823 0.14488 Eigenvalues --- 0.14676 0.14851 0.15332 0.15840 0.17760 Eigenvalues --- 0.22791 0.24874 0.24994 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25003 0.25012 0.25140 Eigenvalues --- 0.26676 1.07638 1.08268 1.08807 1.15347 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.84438304D-05. Quartic linear search produced a step of 0.32996. Iteration 1 RMS(Cart)= 0.01237935 RMS(Int)= 0.00012588 Iteration 2 RMS(Cart)= 0.00018626 RMS(Int)= 0.00002782 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80077 0.00011 0.00068 0.00046 0.00114 3.80191 R2 3.88813 0.00006 0.00023 -0.00035 -0.00011 3.88802 R3 3.79987 0.00013 -0.00052 0.00078 0.00026 3.80013 R4 3.88852 0.00004 0.00035 -0.00047 -0.00013 3.88840 R5 4.75191 -0.00016 0.00071 -0.00195 -0.00124 4.75068 R6 4.74889 -0.00009 -0.00305 -0.00056 -0.00361 4.74528 R7 2.22176 -0.00010 -0.00047 -0.00005 -0.00052 2.22124 R8 2.21700 -0.00016 -0.00035 -0.00017 -0.00053 2.21648 R9 2.22193 -0.00014 -0.00031 -0.00013 -0.00043 2.22150 R10 2.21699 -0.00014 -0.00036 -0.00015 -0.00051 2.21648 R11 4.23978 -0.00051 0.00123 -0.00327 -0.00204 4.23774 R12 4.23396 -0.00017 0.00095 -0.00031 0.00064 4.23460 R13 4.22395 -0.00012 0.00096 0.00020 0.00116 4.22512 R14 4.23416 -0.00022 0.00062 -0.00059 0.00003 4.23419 R15 4.23713 -0.00032 0.00148 -0.00173 -0.00025 4.23688 R16 4.22515 -0.00016 0.00115 -0.00019 0.00097 4.22612 A1 1.56714 -0.00006 -0.00057 -0.00086 -0.00137 1.56576 A2 1.51473 0.00020 0.00088 0.00075 0.00164 1.51637 A3 1.55384 0.00007 0.00059 0.00097 0.00150 1.55534 A4 1.56050 -0.00007 0.00014 -0.00056 -0.00039 1.56010 A5 3.07732 0.00006 0.00242 -0.00034 0.00205 3.07937 A6 1.55162 0.00004 0.00057 0.00115 0.00168 1.55330 A7 1.59107 -0.00004 0.00038 0.00049 0.00083 1.59190 A8 1.56709 0.00007 0.00007 0.00000 0.00014 1.56723 A9 1.56988 -0.00008 -0.00054 -0.00140 -0.00189 1.56799 A10 3.07521 0.00013 0.00102 0.00016 0.00114 3.07635 A11 1.56288 -0.00014 0.00159 -0.00099 0.00058 1.56346 A12 1.56927 0.00008 -0.00039 -0.00023 -0.00058 1.56869 A13 1.59387 -0.00008 -0.00004 -0.00013 -0.00023 1.59363 A14 1.64508 0.00001 -0.00261 0.00081 -0.00180 1.64328 A15 2.01036 0.00111 0.00113 0.00643 0.00756 2.01792 A16 2.07939 -0.00067 -0.00028 -0.00353 -0.00380 2.07558 A17 2.09791 -0.00013 0.00153 -0.00156 -0.00004 2.09787 A18 1.72513 -0.00022 -0.00053 0.00005 -0.00047 1.72466 A19 1.73774 -0.00058 -0.00039 -0.00164 -0.00204 1.73570 A20 1.74601 0.00043 -0.00200 0.00025 -0.00176 1.74425 A21 2.02548 0.00037 0.00323 0.00103 0.00426 2.02973 A22 2.06095 0.00027 -0.00423 0.00273 -0.00149 2.05946 A23 2.09832 0.00002 0.00265 -0.00094 0.00170 2.10002 A24 1.72747 -0.00035 0.00063 -0.00110 -0.00046 1.72701 A25 1.73692 -0.00029 -0.00183 -0.00154 -0.00340 1.73352 A26 1.74890 -0.00019 -0.00077 -0.00089 -0.00165 1.74725 A27 3.18189 -0.00007 0.00055 -0.00038 0.00018 3.18206 A28 3.16790 -0.00008 -0.00032 -0.00029 -0.00060 3.16729 A29 3.18025 -0.00010 -0.00223 -0.00002 -0.00225 3.17800 A30 3.16761 -0.00008 -0.00025 -0.00030 -0.00054 3.16706 A31 3.12263 -0.00004 0.00001 -0.00026 -0.00025 3.12237 A32 3.14227 0.00006 0.00061 0.00016 0.00078 3.14304 A33 3.17424 0.00008 0.00006 0.00034 0.00040 3.17464 A34 3.14481 0.00008 0.00116 0.00011 0.00127 3.14607 A35 3.17544 0.00000 -0.00015 0.00003 -0.00012 3.17532 D1 0.42894 0.00003 -0.00950 0.00126 -0.00830 0.42064 D2 2.47396 0.00013 -0.00948 0.00404 -0.00551 2.46845 D3 -1.64956 -0.00005 -0.01129 -0.00101 -0.01236 -1.66192 D4 1.99587 -0.00003 -0.01007 0.00038 -0.00969 1.98618 D5 -2.24229 0.00007 -0.01006 0.00316 -0.00690 -2.24920 D6 -0.08263 -0.00011 -0.01187 -0.00189 -0.01375 -0.09638 D7 0.40917 -0.00008 -0.02399 -0.02439 -0.04839 0.36079 D8 2.45420 0.00002 -0.02398 -0.02161 -0.04560 2.40860 D9 -1.66932 -0.00016 -0.02578 -0.02666 -0.05245 -1.72177 D10 -1.12492 -0.00004 -0.01009 0.00028 -0.00981 -1.13472 D11 0.92011 0.00006 -0.01008 0.00306 -0.00702 0.91309 D12 3.07977 -0.00012 -0.01189 -0.00198 -0.01387 3.06591 D13 -2.71873 0.00003 -0.01002 0.00043 -0.00953 -2.72826 D14 -0.67371 0.00013 -0.01001 0.00321 -0.00674 -0.68045 D15 1.48596 -0.00005 -0.01182 -0.00183 -0.01359 1.47237 D16 0.30652 -0.00009 -0.01675 -0.02030 -0.03704 0.26948 D17 2.35271 -0.00004 -0.01657 -0.01871 -0.03529 2.31742 D18 -1.78536 -0.00003 -0.01946 -0.01818 -0.03765 -1.82301 D19 -1.14951 -0.00006 -0.00579 -0.00738 -0.01316 -1.16267 D20 0.89668 -0.00001 -0.00562 -0.00579 -0.01141 0.88528 D21 3.04180 -0.00001 -0.00850 -0.00526 -0.01377 3.02803 D22 0.40214 -0.00002 -0.00523 -0.00622 -0.01149 0.39065 D23 2.44833 0.00003 -0.00506 -0.00463 -0.00973 2.43860 D24 -1.68974 0.00004 -0.00794 -0.00410 -0.01209 -1.70183 D25 1.97184 -0.00010 -0.00573 -0.00764 -0.01336 1.95848 D26 -2.26516 -0.00005 -0.00556 -0.00605 -0.01161 -2.27676 D27 -0.12004 -0.00004 -0.00844 -0.00552 -0.01397 -0.13401 D28 -2.74036 -0.00002 -0.00619 -0.00786 -0.01400 -2.75436 D29 -0.69417 0.00003 -0.00602 -0.00627 -0.01225 -0.70642 D30 1.45094 0.00003 -0.00890 -0.00575 -0.01461 1.43633 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.040269 0.001800 NO RMS Displacement 0.012544 0.001200 NO Predicted change in Energy=-2.004952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.019733 -0.973167 0.009992 2 8 0 -2.232492 -3.227625 0.008160 3 8 0 0.087192 -1.101701 -3.216623 4 8 0 2.079474 -3.403361 0.057982 5 6 0 -1.423252 -2.375118 0.007646 6 6 0 0.062176 -1.028266 -2.046284 7 6 0 1.340272 -2.489412 0.042666 8 8 0 -0.054751 -1.019415 3.238878 9 6 0 -0.025400 -0.975798 2.067148 10 15 0 -1.751093 0.810969 -0.021287 11 15 0 1.925501 0.661906 -0.003453 12 17 0 -3.751960 0.205488 0.790375 13 17 0 -1.437671 2.670307 1.189525 14 17 0 -2.400212 1.717403 -1.959321 15 17 0 3.893256 -0.113313 -0.743332 16 17 0 1.749281 2.472969 -1.313355 17 17 0 2.605623 1.618803 1.899994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186708 0.000000 3 O 3.229879 4.505521 0.000000 4 O 3.186013 4.315833 4.471003 0.000000 5 C 2.011885 1.175431 3.781395 3.650878 0.000000 6 C 2.057452 3.784629 1.172908 3.760120 2.870389 7 C 2.010942 3.648395 3.757514 1.175567 2.766108 8 O 3.230076 4.478425 6.457586 4.511786 3.761860 9 C 2.057652 3.765821 5.286470 3.789499 2.855457 10 P 2.513950 4.067291 4.153044 5.695621 3.203041 11 P 2.511094 5.693636 4.100507 4.068646 4.520817 12 Cl 4.027889 3.834959 5.701216 6.896797 3.563015 13 Cl 4.097588 6.067369 5.997282 7.109159 5.182023 14 Cl 4.119891 5.324700 3.964257 7.096431 4.644582 15 Cl 4.038691 6.912921 4.645450 3.841396 5.826234 16 Cl 4.076571 7.077972 4.377583 6.043248 5.942555 17 Cl 4.120345 7.104524 6.318498 5.375125 5.980320 6 7 8 9 10 6 C 0.000000 7 C 2.851699 0.000000 8 O 5.286463 3.784542 0.000000 9 C 4.114698 2.873085 1.172910 0.000000 10 P 3.281972 4.522515 4.105673 3.245321 0.000000 11 P 3.240652 3.205531 4.154630 3.282602 3.679658 12 Cl 4.910846 5.809680 4.600534 4.112521 2.242514 13 Cl 5.138039 5.971177 4.441437 4.007345 2.240856 14 Cl 3.689121 5.974652 6.325554 5.394953 2.235835 15 Cl 4.148735 3.575104 5.680298 4.898831 5.764922 16 Cl 3.955017 5.160553 6.014491 5.145025 4.084642 17 Cl 5.389732 4.682757 3.978743 3.698943 4.829585 11 12 13 14 15 11 P 0.000000 12 Cl 5.750830 0.000000 13 Cl 4.094850 3.404495 0.000000 14 Cl 4.863259 3.416715 3.427789 0.000000 15 Cl 2.240635 7.804051 6.316903 6.666175 0.000000 16 Cl 2.242063 6.311165 4.057095 4.266901 3.407404 17 Cl 2.236364 6.606631 4.237765 6.321583 3.412535 16 17 16 Cl 0.000000 17 Cl 3.433443 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 0.003295 1.042282 -0.002045 2 8 0 -2.156159 3.385096 0.053523 3 8 0 0.112812 1.128051 3.224837 4 8 0 2.158533 3.388283 -0.045674 5 6 0 -1.381949 2.500865 0.034223 6 6 0 0.071461 1.070174 2.054088 7 6 0 1.383353 2.504610 -0.032420 8 8 0 -0.106231 1.131451 -3.229032 9 6 0 -0.065247 1.072189 -2.058338 10 15 0 -1.837460 -0.669616 0.029121 11 15 0 1.841709 -0.667981 -0.030826 12 17 0 -3.821486 0.025660 -0.751329 13 17 0 -1.613043 -2.524901 -1.207404 14 17 0 -2.500318 -1.573199 1.963834 15 17 0 3.847425 0.018442 0.694691 16 17 0 1.607718 -2.486592 1.259425 17 17 0 2.460912 -1.627759 -1.953517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313876 0.1748060 0.1493892 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4903844246 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3140 LenP2D= 12074. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577004067 A.U. after 13 cycles Convg = 0.7877D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3140 LenP2D= 12074. 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 -0.000229651 0.000204995 -0.000139069 2 8 -0.000294026 -0.000196342 -0.000016176 3 8 -0.000037892 -0.000043288 -0.000333888 4 8 0.000091683 -0.000213215 0.000058397 5 6 0.000257300 0.000198954 -0.000587397 6 6 0.000040565 0.000040175 0.000227466 7 6 0.000123469 0.000232406 0.000653555 8 8 0.000026676 -0.000012114 0.000363236 9 6 0.000016262 -0.000023567 -0.000277172 10 15 -0.000523934 -0.000016353 0.000727574 11 15 0.000213870 0.000343300 -0.000603468 12 17 0.000272024 0.000212278 -0.000218622 13 17 0.000146866 -0.000256023 0.000008999 14 17 0.000049026 -0.000183255 0.000063430 15 17 -0.000157211 0.000070200 0.000046150 16 17 0.000119635 -0.000244942 0.000146779 17 17 -0.000114662 -0.000113208 -0.000119795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727574 RMS 0.000258881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000568192 RMS 0.000161895 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.42D+00 RLast= 1.21D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00077 0.00233 0.00261 0.00272 0.03348 Eigenvalues --- 0.03979 0.04487 0.04657 0.09063 0.09238 Eigenvalues --- 0.10067 0.10571 0.11279 0.11283 0.11318 Eigenvalues --- 0.11769 0.12747 0.13706 0.13872 0.14465 Eigenvalues --- 0.14655 0.14843 0.15515 0.16039 0.18207 Eigenvalues --- 0.20492 0.24804 0.24957 0.24983 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25007 0.25035 0.25060 Eigenvalues --- 0.28024 1.07654 1.08274 1.08806 1.21914 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.40916768D-05. Quartic linear search produced a step of 0.89617. Iteration 1 RMS(Cart)= 0.01170966 RMS(Int)= 0.00009944 Iteration 2 RMS(Cart)= 0.00016881 RMS(Int)= 0.00002705 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80191 0.00003 0.00103 -0.00042 0.00060 3.80252 R2 3.88802 0.00011 -0.00010 0.00063 0.00053 3.88855 R3 3.80013 0.00014 0.00023 0.00050 0.00073 3.80086 R4 3.88840 0.00008 -0.00011 0.00047 0.00036 3.88876 R5 4.75068 -0.00014 -0.00111 -0.00134 -0.00245 4.74823 R6 4.74528 0.00009 -0.00324 0.00148 -0.00175 4.74353 R7 2.22124 0.00034 -0.00047 0.00030 -0.00017 2.22107 R8 2.21648 0.00034 -0.00047 0.00030 -0.00017 2.21630 R9 2.22150 0.00022 -0.00039 0.00015 -0.00024 2.22126 R10 2.21648 0.00036 -0.00046 0.00033 -0.00013 2.21635 R11 4.23774 -0.00038 -0.00183 -0.00166 -0.00349 4.23425 R12 4.23460 -0.00019 0.00058 -0.00087 -0.00030 4.23431 R13 4.22512 -0.00014 0.00104 -0.00045 0.00059 4.22570 R14 4.23419 -0.00018 0.00002 -0.00060 -0.00057 4.23361 R15 4.23688 -0.00029 -0.00022 -0.00152 -0.00174 4.23515 R16 4.22612 -0.00018 0.00087 -0.00080 0.00006 4.22618 A1 1.56576 -0.00004 -0.00123 -0.00073 -0.00192 1.56385 A2 1.51637 0.00011 0.00147 0.00039 0.00190 1.51826 A3 1.55534 0.00004 0.00135 0.00069 0.00200 1.55733 A4 1.56010 -0.00005 -0.00035 -0.00026 -0.00058 1.55952 A5 3.07937 -0.00010 0.00184 -0.00061 0.00119 3.08056 A6 1.55330 0.00002 0.00150 0.00085 0.00230 1.55560 A7 1.59190 -0.00002 0.00074 0.00067 0.00135 1.59325 A8 1.56723 0.00002 0.00012 -0.00040 -0.00023 1.56700 A9 1.56799 -0.00005 -0.00170 -0.00106 -0.00271 1.56528 A10 3.07635 0.00006 0.00102 0.00004 0.00097 3.07732 A11 1.56346 -0.00020 0.00052 -0.00087 -0.00037 1.56310 A12 1.56869 0.00005 -0.00052 -0.00045 -0.00092 1.56778 A13 1.59363 -0.00003 -0.00021 0.00041 0.00016 1.59379 A14 1.64328 0.00015 -0.00162 0.00075 -0.00090 1.64238 A15 2.01792 0.00050 0.00678 0.00124 0.00803 2.02595 A16 2.07558 -0.00057 -0.00341 -0.00205 -0.00547 2.07011 A17 2.09787 -0.00023 -0.00003 -0.00106 -0.00111 2.09676 A18 1.72466 0.00005 -0.00042 0.00069 0.00029 1.72495 A19 1.73570 -0.00018 -0.00183 -0.00013 -0.00197 1.73373 A20 1.74425 0.00051 -0.00158 0.00184 0.00024 1.74448 A21 2.02973 0.00001 0.00381 -0.00077 0.00304 2.03277 A22 2.05946 0.00025 -0.00133 0.00119 -0.00015 2.05931 A23 2.10002 -0.00025 0.00152 -0.00135 0.00017 2.10019 A24 1.72701 -0.00015 -0.00041 -0.00026 -0.00067 1.72634 A25 1.73352 0.00012 -0.00305 0.00067 -0.00238 1.73114 A26 1.74725 0.00001 -0.00148 0.00074 -0.00073 1.74652 A27 3.18206 -0.00017 0.00016 -0.00087 -0.00071 3.18135 A28 3.16729 -0.00004 -0.00054 -0.00009 -0.00063 3.16667 A29 3.17800 0.00014 -0.00202 0.00088 -0.00114 3.17686 A30 3.16706 -0.00006 -0.00049 -0.00021 -0.00070 3.16637 A31 3.12237 -0.00003 -0.00023 -0.00022 -0.00045 3.12192 A32 3.14304 -0.00003 0.00069 -0.00027 0.00042 3.14346 A33 3.17464 0.00008 0.00036 0.00034 0.00069 3.17533 A34 3.14607 -0.00009 0.00114 -0.00067 0.00047 3.14654 A35 3.17532 0.00004 -0.00011 0.00023 0.00012 3.17544 D1 0.42064 0.00002 -0.00744 0.00151 -0.00596 0.41468 D2 2.46845 0.00006 -0.00494 0.00187 -0.00311 2.46534 D3 -1.66192 0.00001 -0.01108 0.00146 -0.00965 -1.67157 D4 1.98618 -0.00002 -0.00868 0.00077 -0.00791 1.97827 D5 -2.24920 0.00002 -0.00618 0.00113 -0.00506 -2.25425 D6 -0.09638 -0.00003 -0.01232 0.00072 -0.01160 -0.10798 D7 0.36079 -0.00007 -0.04336 -0.02247 -0.06583 0.29496 D8 2.40860 -0.00003 -0.04086 -0.02211 -0.06298 2.34562 D9 -1.72177 -0.00008 -0.04700 -0.02252 -0.06952 -1.79129 D10 -1.13472 -0.00002 -0.00879 0.00081 -0.00797 -1.14269 D11 0.91309 0.00002 -0.00629 0.00117 -0.00512 0.90797 D12 3.06591 -0.00003 -0.01243 0.00076 -0.01166 3.05424 D13 -2.72826 0.00001 -0.00854 0.00043 -0.00806 -2.73632 D14 -0.68045 0.00004 -0.00604 0.00079 -0.00521 -0.68566 D15 1.47237 0.00000 -0.01218 0.00038 -0.01175 1.46061 D16 0.26948 -0.00006 -0.03320 -0.01855 -0.05176 0.21772 D17 2.31742 -0.00005 -0.03163 -0.01859 -0.05022 2.26721 D18 -1.82301 -0.00002 -0.03374 -0.01757 -0.05132 -1.87433 D19 -1.16267 -0.00002 -0.01179 -0.00158 -0.01337 -1.17604 D20 0.88528 -0.00002 -0.01022 -0.00161 -0.01183 0.87344 D21 3.02803 0.00002 -0.01234 -0.00060 -0.01294 3.01509 D22 0.39065 0.00000 -0.01029 -0.00073 -0.01107 0.37958 D23 2.43860 0.00000 -0.00872 -0.00076 -0.00953 2.42907 D24 -1.70183 0.00004 -0.01084 0.00025 -0.01063 -1.71247 D25 1.95848 -0.00006 -0.01198 -0.00182 -0.01379 1.94469 D26 -2.27676 -0.00005 -0.01040 -0.00185 -0.01225 -2.28901 D27 -0.13401 -0.00002 -0.01252 -0.00084 -0.01335 -0.14736 D28 -2.75436 0.00000 -0.01255 -0.00222 -0.01472 -2.76908 D29 -0.70642 0.00000 -0.01098 -0.00225 -0.01318 -0.71960 D30 1.43633 0.00004 -0.01309 -0.00124 -0.01428 1.42205 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.039575 0.001800 NO RMS Displacement 0.011850 0.001200 NO Predicted change in Energy=-1.486794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.019016 -0.975088 0.009029 2 8 0 -2.234552 -3.228555 0.004332 3 8 0 0.080633 -1.102862 -3.217924 4 8 0 2.083874 -3.401248 0.060269 5 6 0 -1.424553 -2.376893 0.004718 6 6 0 0.058324 -1.029768 -2.047599 7 6 0 1.342243 -2.489450 0.043993 8 8 0 -0.048625 -1.022431 3.238183 9 6 0 -0.022237 -0.978697 2.066455 10 15 0 -1.751524 0.807608 -0.015753 11 15 0 1.922059 0.661703 -0.007659 12 17 0 -3.759301 0.212921 0.781604 13 17 0 -1.429348 2.656829 1.207897 14 17 0 -2.388407 1.730513 -1.950430 15 17 0 3.898432 -0.112093 -0.724787 16 17 0 1.751169 2.459910 -1.334298 17 17 0 2.588475 1.638271 1.890678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186959 0.000000 3 O 3.230070 4.501287 0.000000 4 O 3.186303 4.322240 4.476841 0.000000 5 C 2.012205 1.175341 3.778116 3.655332 0.000000 6 C 2.057731 3.781847 1.172817 3.764291 2.868044 7 C 2.011330 3.652577 3.762232 1.175439 2.769364 8 O 3.230209 4.483643 6.457902 4.506159 3.766038 9 C 2.057843 3.769423 5.286839 3.785399 2.858707 10 P 2.512654 4.065014 4.154588 5.694782 3.201309 11 P 2.510167 5.693125 4.100042 4.066740 4.520291 12 Cl 4.035333 3.843535 5.698474 6.908346 3.572357 13 Cl 4.089726 6.060913 6.000268 7.096484 5.175521 14 Cl 4.117699 5.332647 3.966197 7.097830 4.649990 15 Cl 4.041425 6.917907 4.666149 3.837639 5.830580 16 Cl 4.074811 7.073650 4.362577 6.033961 5.939093 17 Cl 4.119754 7.106750 6.316716 5.385330 5.981872 6 7 8 9 10 6 C 0.000000 7 C 2.855501 0.000000 8 O 5.286870 3.780147 0.000000 9 C 4.115161 2.869588 1.172840 0.000000 10 P 3.283276 4.521677 4.103292 3.242979 0.000000 11 P 3.239744 3.204469 4.153961 3.282248 3.676488 12 Cl 4.911509 5.820020 4.618440 4.127523 2.240670 13 Cl 5.138329 5.959914 4.423280 3.991758 2.240699 14 Cl 3.689862 5.975246 6.322578 5.392027 2.236146 15 Cl 4.163939 3.574486 5.666843 4.890162 5.768066 16 Cl 3.943650 5.153937 6.022751 5.151127 4.091151 17 Cl 5.387962 4.690568 3.981131 3.700708 4.812492 11 12 13 14 15 11 P 0.000000 12 Cl 5.753451 0.000000 13 Cl 4.085343 3.403395 0.000000 14 Cl 4.847353 3.412690 3.428248 0.000000 15 Cl 2.240331 7.811256 6.307728 6.664963 0.000000 16 Cl 2.241143 6.315954 4.076422 4.248261 3.405501 17 Cl 2.236399 6.599692 4.200780 6.287446 3.408874 16 17 16 Cl 0.000000 17 Cl 3.431711 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 0.002160 1.044447 -0.001930 2 8 0 -2.159984 3.385039 0.056970 3 8 0 0.110042 1.133065 3.225121 4 8 0 2.160826 3.387512 -0.054187 5 6 0 -1.384483 2.502082 0.036650 6 6 0 0.069893 1.074193 2.054471 7 6 0 1.383873 2.505618 -0.037983 8 8 0 -0.104820 1.131062 -3.229205 9 6 0 -0.065212 1.073028 -2.058471 10 15 0 -1.837251 -0.667032 0.026950 11 15 0 1.838824 -0.666376 -0.028134 12 17 0 -3.829882 0.015567 -0.737303 13 17 0 -1.604363 -2.513540 -1.220810 14 17 0 -2.485466 -1.585931 1.959770 15 17 0 3.853346 0.020502 0.671139 16 17 0 1.613697 -2.471358 1.281094 17 17 0 2.441651 -1.646923 -1.945582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314712 0.1749598 0.1495062 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5740265044 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12075. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577023962 A.U. after 13 cycles Convg = 0.4665D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12075. 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 -0.000416715 -0.000165815 0.000035587 2 8 -0.000416196 -0.000307462 -0.000077824 3 8 -0.000019293 -0.000062506 -0.000463502 4 8 0.000152397 -0.000379851 0.000155887 5 6 0.000486097 0.000300104 -0.000354820 6 6 0.000051771 0.000066165 0.000438690 7 6 0.000022832 0.000427157 0.000305955 8 8 0.000027939 -0.000044442 0.000482290 9 6 -0.000048343 0.000032571 -0.000473549 10 15 -0.000216021 0.000356759 0.000394527 11 15 0.000378416 0.000455896 -0.000425934 12 17 0.000112607 -0.000046376 -0.000037449 13 17 0.000077524 -0.000170020 0.000039552 14 17 0.000049107 -0.000147666 0.000008908 15 17 -0.000127244 -0.000075980 -0.000054552 16 17 0.000037748 -0.000128863 0.000043523 17 17 -0.000152625 -0.000109671 -0.000017288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486097 RMS 0.000254298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000509643 RMS 0.000156020 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.34D+00 RLast= 1.55D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00053 0.00232 0.00250 0.00272 0.03315 Eigenvalues --- 0.04127 0.04469 0.04617 0.09012 0.09342 Eigenvalues --- 0.10074 0.10565 0.11279 0.11280 0.11313 Eigenvalues --- 0.11781 0.12669 0.13704 0.13841 0.14122 Eigenvalues --- 0.14521 0.14857 0.15116 0.15599 0.17684 Eigenvalues --- 0.22262 0.24648 0.24792 0.24969 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25002 0.25012 0.25022 0.25172 Eigenvalues --- 0.30047 1.07645 1.08300 1.08806 1.22243 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.40467051D-06. Quartic linear search produced a step of 0.49905. Iteration 1 RMS(Cart)= 0.00509485 RMS(Int)= 0.00004933 Iteration 2 RMS(Cart)= 0.00003647 RMS(Int)= 0.00001535 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80252 -0.00004 0.00030 -0.00036 -0.00006 3.80246 R2 3.88855 0.00003 0.00026 -0.00014 0.00012 3.88867 R3 3.80086 0.00009 0.00037 0.00031 0.00067 3.80154 R4 3.88876 0.00001 0.00018 -0.00023 -0.00005 3.88871 R5 4.74823 -0.00003 -0.00122 -0.00003 -0.00125 4.74697 R6 4.74353 0.00020 -0.00088 0.00177 0.00090 4.74443 R7 2.22107 0.00051 -0.00008 0.00028 0.00020 2.22127 R8 2.21630 0.00047 -0.00009 0.00021 0.00013 2.21643 R9 2.22126 0.00039 -0.00012 0.00019 0.00007 2.22132 R10 2.21635 0.00048 -0.00007 0.00023 0.00016 2.21651 R11 4.23425 -0.00010 -0.00174 -0.00041 -0.00215 4.23211 R12 4.23431 -0.00011 -0.00015 -0.00055 -0.00070 4.23361 R13 4.22570 -0.00008 0.00029 -0.00031 -0.00002 4.22569 R14 4.23361 -0.00007 -0.00029 -0.00031 -0.00060 4.23301 R15 4.23515 -0.00013 -0.00087 -0.00070 -0.00157 4.23357 R16 4.22618 -0.00011 0.00003 -0.00049 -0.00046 4.22572 A1 1.56385 -0.00002 -0.00096 -0.00067 -0.00162 1.56223 A2 1.51826 -0.00004 0.00095 0.00004 0.00103 1.51930 A3 1.55733 0.00000 0.00100 0.00058 0.00156 1.55890 A4 1.55952 0.00001 -0.00029 0.00004 -0.00023 1.55929 A5 3.08056 -0.00021 0.00059 -0.00071 -0.00015 3.08040 A6 1.55560 0.00000 0.00115 0.00066 0.00178 1.55737 A7 1.59325 0.00001 0.00068 0.00071 0.00136 1.59462 A8 1.56700 -0.00002 -0.00011 -0.00061 -0.00072 1.56628 A9 1.56528 -0.00002 -0.00135 -0.00082 -0.00215 1.56314 A10 3.07732 -0.00002 0.00048 -0.00008 0.00032 3.07764 A11 1.56310 -0.00017 -0.00018 -0.00054 -0.00074 1.56236 A12 1.56778 0.00001 -0.00046 -0.00055 -0.00098 1.56679 A13 1.59379 0.00003 0.00008 0.00069 0.00076 1.59454 A14 1.64238 0.00019 -0.00045 0.00048 -0.00001 1.64237 A15 2.02595 -0.00010 0.00401 -0.00021 0.00380 2.02974 A16 2.07011 -0.00026 -0.00273 -0.00095 -0.00368 2.06644 A17 2.09676 -0.00017 -0.00056 -0.00037 -0.00093 2.09583 A18 1.72495 0.00019 0.00014 0.00035 0.00051 1.72545 A19 1.73373 0.00015 -0.00098 0.00023 -0.00075 1.73298 A20 1.74448 0.00033 0.00012 0.00132 0.00142 1.74591 A21 2.03277 -0.00027 0.00152 -0.00107 0.00045 2.03322 A22 2.05931 0.00016 -0.00007 0.00065 0.00058 2.05989 A23 2.10019 -0.00033 0.00008 -0.00097 -0.00088 2.09930 A24 1.72634 0.00005 -0.00033 0.00000 -0.00034 1.72600 A25 1.73114 0.00037 -0.00119 0.00095 -0.00024 1.73090 A26 1.74652 0.00014 -0.00037 0.00077 0.00041 1.74693 A27 3.18135 -0.00020 -0.00035 -0.00075 -0.00111 3.18024 A28 3.16667 0.00001 -0.00031 0.00000 -0.00031 3.16635 A29 3.17686 0.00027 -0.00057 0.00088 0.00031 3.17717 A30 3.16637 -0.00003 -0.00035 -0.00012 -0.00047 3.16590 A31 3.12192 -0.00002 -0.00022 -0.00016 -0.00039 3.12154 A32 3.14346 -0.00013 0.00021 -0.00053 -0.00032 3.14315 A33 3.17533 0.00007 0.00035 0.00033 0.00067 3.17600 A34 3.14654 -0.00025 0.00023 -0.00099 -0.00075 3.14579 A35 3.17544 0.00007 0.00006 0.00032 0.00038 3.17582 D1 0.41468 0.00002 -0.00297 0.00172 -0.00126 0.41342 D2 2.46534 -0.00001 -0.00155 0.00124 -0.00033 2.46501 D3 -1.67157 0.00005 -0.00482 0.00191 -0.00292 -1.67449 D4 1.97827 0.00000 -0.00395 0.00104 -0.00290 1.97537 D5 -2.25425 -0.00003 -0.00252 0.00056 -0.00197 -2.25622 D6 -0.10798 0.00003 -0.00579 0.00123 -0.00456 -0.11254 D7 0.29496 -0.00004 -0.03285 -0.02024 -0.05309 0.24187 D8 2.34562 -0.00008 -0.03143 -0.02072 -0.05216 2.29346 D9 -1.79129 -0.00001 -0.03470 -0.02005 -0.05475 -1.84604 D10 -1.14269 0.00001 -0.00398 0.00114 -0.00283 -1.14552 D11 0.90797 -0.00002 -0.00256 0.00065 -0.00190 0.90607 D12 3.05424 0.00005 -0.00582 0.00133 -0.00449 3.04975 D13 -2.73632 -0.00002 -0.00402 0.00049 -0.00352 -2.73984 D14 -0.68566 -0.00005 -0.00260 0.00000 -0.00259 -0.68825 D15 1.46061 0.00002 -0.00587 0.00068 -0.00518 1.45544 D16 0.21772 -0.00003 -0.02583 -0.01688 -0.04271 0.17501 D17 2.26721 -0.00006 -0.02506 -0.01725 -0.04232 2.22489 D18 -1.87433 -0.00002 -0.02561 -0.01637 -0.04199 -1.91632 D19 -1.17604 0.00002 -0.00667 0.00244 -0.00423 -1.18028 D20 0.87344 -0.00001 -0.00591 0.00207 -0.00384 0.86960 D21 3.01509 0.00004 -0.00646 0.00295 -0.00351 3.01158 D22 0.37958 0.00002 -0.00553 0.00310 -0.00245 0.37714 D23 2.42907 -0.00001 -0.00476 0.00273 -0.00205 2.42702 D24 -1.71247 0.00003 -0.00531 0.00361 -0.00172 -1.71419 D25 1.94469 -0.00001 -0.00688 0.00226 -0.00462 1.94007 D26 -2.28901 -0.00003 -0.00611 0.00189 -0.00422 -2.29324 D27 -0.14736 0.00001 -0.00666 0.00277 -0.00389 -0.15126 D28 -2.76908 0.00001 -0.00735 0.00177 -0.00555 -2.77463 D29 -0.71960 -0.00002 -0.00658 0.00140 -0.00515 -0.72475 D30 1.42205 0.00003 -0.00713 0.00228 -0.00482 1.41723 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.017827 0.001800 NO RMS Displacement 0.005107 0.001200 NO Predicted change in Energy=-7.024177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.018351 -0.975470 0.008508 2 8 0 -2.235664 -3.228626 -0.000862 3 8 0 0.078670 -1.103923 -3.218572 4 8 0 2.086119 -3.399515 0.066083 5 6 0 -1.424858 -2.377592 0.001472 6 6 0 0.057235 -1.030483 -2.048185 7 6 0 1.343648 -2.488410 0.047019 8 8 0 -0.047221 -1.023225 3.237758 9 6 0 -0.021995 -0.979403 2.065923 10 15 0 -1.752566 0.805961 -0.012760 11 15 0 1.920972 0.662513 -0.010675 12 17 0 -3.762663 0.216167 0.779176 13 17 0 -1.424332 2.649385 1.217331 14 17 0 -2.384580 1.735090 -1.946044 15 17 0 3.899287 -0.112026 -0.720617 16 17 0 1.752732 2.455658 -1.343085 17 17 0 2.582543 1.644568 1.886239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.187064 0.000000 3 O 3.230198 4.497128 0.000000 4 O 3.186687 4.325678 4.482025 0.000000 5 C 2.012174 1.175445 3.775117 3.657248 0.000000 6 C 2.057795 3.778988 1.172885 3.768131 2.865727 7 C 2.011687 3.655363 3.765774 1.175474 2.771097 8 O 3.230269 4.487954 6.458061 4.500824 3.769051 9 C 2.057815 3.772391 5.286920 3.781593 2.860929 10 P 2.511990 4.063424 4.156719 5.694536 3.200407 11 P 2.510642 5.693740 4.099387 4.066107 4.520726 12 Cl 4.038564 3.847959 5.699163 6.913025 3.577394 13 Cl 4.084381 6.057497 6.001964 7.087865 5.171926 14 Cl 4.116004 5.333328 3.968240 7.099294 4.650596 15 Cl 4.042132 6.918733 4.671269 3.835891 5.831014 16 Cl 4.075233 7.072478 4.357815 6.031579 5.938452 17 Cl 4.118927 7.108044 6.315274 5.385367 5.982423 6 7 8 9 10 6 C 0.000000 7 C 2.858372 0.000000 8 O 5.286980 3.776520 0.000000 9 C 4.115188 2.866716 1.172925 0.000000 10 P 3.284945 4.521393 4.101218 3.240883 0.000000 11 P 3.239012 3.203896 4.155455 3.283789 3.676338 12 Cl 4.913220 5.824535 4.624417 4.132518 2.239534 13 Cl 5.138099 5.952167 4.412100 3.981804 2.240329 14 Cl 3.690703 5.975780 6.320075 5.389449 2.236137 15 Cl 4.167417 3.573200 5.663386 4.888109 5.769506 16 Cl 3.940184 5.152043 6.027154 5.154671 4.096142 17 Cl 5.386350 4.690320 3.982384 3.701504 4.806519 11 12 13 14 15 11 P 0.000000 12 Cl 5.755589 0.000000 13 Cl 4.080039 3.402987 0.000000 14 Cl 4.840853 3.410727 3.430007 0.000000 15 Cl 2.240013 7.814255 6.302536 6.663370 0.000000 16 Cl 2.240311 6.319723 4.084972 4.242656 3.404139 17 Cl 2.236155 6.597542 4.184751 6.274305 3.408099 16 17 16 Cl 0.000000 17 Cl 3.431470 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 0.000835 1.044871 -0.001762 2 8 0 -2.163371 3.383544 0.063045 3 8 0 0.110523 1.135499 3.225301 4 8 0 2.160457 3.387350 -0.063390 5 6 0 -1.386435 2.501770 0.040348 6 6 0 0.070137 1.075782 2.054634 7 6 0 1.383396 2.505584 -0.043295 8 8 0 -0.107268 1.130535 -3.229085 9 6 0 -0.067641 1.072922 -2.058246 10 15 0 -1.837660 -0.666637 0.026050 11 15 0 1.838301 -0.665808 -0.026629 12 17 0 -3.833970 0.009348 -0.731114 13 17 0 -1.598434 -2.507811 -1.227713 14 17 0 -2.478713 -1.591685 1.958315 15 17 0 3.854866 0.023562 0.663222 16 17 0 1.618705 -2.465576 1.289276 17 17 0 2.434949 -1.651936 -1.942864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315482 0.1749926 0.1495718 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6181974140 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577034735 A.U. after 13 cycles Convg = 0.5061D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3141 LenP2D= 12077. 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 -0.000334279 -0.000355714 0.000072315 2 8 -0.000290822 -0.000215992 -0.000112152 3 8 -0.000011875 -0.000056002 -0.000340529 4 8 0.000101264 -0.000296121 0.000188078 5 6 0.000394171 0.000220656 -0.000195425 6 6 0.000058352 0.000065088 0.000342413 7 6 -0.000020199 0.000368818 0.000122703 8 8 0.000027582 -0.000052883 0.000339234 9 6 -0.000084483 0.000062018 -0.000346938 10 15 0.000032160 0.000396308 0.000204218 11 15 0.000288759 0.000343953 -0.000298521 12 17 -0.000012997 -0.000157873 0.000065959 13 17 0.000010968 -0.000056829 0.000044853 14 17 0.000029809 -0.000061915 -0.000017142 15 17 -0.000072139 -0.000128462 -0.000085929 16 17 -0.000005438 -0.000015938 -0.000025231 17 17 -0.000110831 -0.000059110 0.000042092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396308 RMS 0.000197358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370371 RMS 0.000134937 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 1.53D+00 RLast= 1.20D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00031 0.00217 0.00241 0.00275 0.03408 Eigenvalues --- 0.04178 0.04486 0.04616 0.08761 0.09258 Eigenvalues --- 0.10073 0.10658 0.11279 0.11280 0.11308 Eigenvalues --- 0.11761 0.12555 0.13113 0.13707 0.13951 Eigenvalues --- 0.14498 0.14845 0.14993 0.15584 0.17606 Eigenvalues --- 0.23612 0.24397 0.24553 0.24912 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25006 0.25013 0.25027 0.25452 Eigenvalues --- 0.31634 1.07619 1.08287 1.08809 1.15368 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.34195550D-06. Quartic linear search produced a step of 1.20181. Iteration 1 RMS(Cart)= 0.00636726 RMS(Int)= 0.00022425 Iteration 2 RMS(Cart)= 0.00010166 RMS(Int)= 0.00003315 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80246 -0.00008 -0.00007 -0.00049 -0.00056 3.80190 R2 3.88867 0.00000 0.00015 0.00001 0.00015 3.88882 R3 3.80154 0.00000 0.00081 -0.00022 0.00059 3.80213 R4 3.88871 -0.00001 -0.00006 0.00000 -0.00007 3.88864 R5 4.74697 0.00004 -0.00151 0.00053 -0.00098 4.74600 R6 4.74443 0.00017 0.00108 0.00128 0.00236 4.74679 R7 2.22127 0.00036 0.00023 0.00015 0.00039 2.22166 R8 2.21643 0.00034 0.00015 0.00015 0.00031 2.21674 R9 2.22132 0.00030 0.00008 0.00013 0.00021 2.22153 R10 2.21651 0.00034 0.00019 0.00014 0.00034 2.21684 R11 4.23211 0.00008 -0.00258 0.00051 -0.00207 4.23004 R12 4.23361 -0.00002 -0.00084 -0.00020 -0.00104 4.23257 R13 4.22569 -0.00002 -0.00002 -0.00020 -0.00022 4.22547 R14 4.23301 0.00001 -0.00072 -0.00014 -0.00086 4.23215 R15 4.23357 0.00000 -0.00189 0.00000 -0.00189 4.23169 R16 4.22572 -0.00002 -0.00055 -0.00018 -0.00073 4.22499 A1 1.56223 0.00000 -0.00195 -0.00068 -0.00266 1.55957 A2 1.51930 -0.00012 0.00124 -0.00020 0.00119 1.52049 A3 1.55890 -0.00002 0.00188 0.00055 0.00245 1.56135 A4 1.55929 0.00005 -0.00028 0.00024 -0.00003 1.55926 A5 3.08040 -0.00022 -0.00018 -0.00071 -0.00099 3.07942 A6 1.55737 -0.00001 0.00214 0.00062 0.00274 1.56011 A7 1.59462 0.00003 0.00164 0.00088 0.00249 1.59711 A8 1.56628 -0.00005 -0.00086 -0.00091 -0.00180 1.56449 A9 1.56314 0.00001 -0.00258 -0.00071 -0.00326 1.55987 A10 3.07764 -0.00007 0.00039 -0.00022 -0.00001 3.07764 A11 1.56236 -0.00010 -0.00089 -0.00020 -0.00108 1.56127 A12 1.56679 -0.00002 -0.00118 -0.00080 -0.00195 1.56484 A13 1.59454 0.00006 0.00091 0.00103 0.00197 1.59651 A14 1.64237 0.00017 -0.00001 0.00019 0.00005 1.64242 A15 2.02974 -0.00037 0.00456 -0.00155 0.00302 2.03276 A16 2.06644 0.00000 -0.00442 0.00001 -0.00441 2.06203 A17 2.09583 -0.00005 -0.00112 0.00039 -0.00074 2.09509 A18 1.72545 0.00019 0.00061 0.00012 0.00073 1.72619 A19 1.73298 0.00025 -0.00090 0.00053 -0.00038 1.73260 A20 1.74591 0.00010 0.00171 0.00072 0.00242 1.74833 A21 2.03322 -0.00035 0.00054 -0.00131 -0.00077 2.03245 A22 2.05989 0.00009 0.00069 0.00009 0.00079 2.06068 A23 2.09930 -0.00024 -0.00106 -0.00031 -0.00138 2.09793 A24 1.72600 0.00013 -0.00040 0.00019 -0.00022 1.72579 A25 1.73090 0.00037 -0.00029 0.00103 0.00074 1.73164 A26 1.74693 0.00012 0.00049 0.00066 0.00115 1.74808 A27 3.18024 -0.00014 -0.00133 -0.00049 -0.00182 3.17843 A28 3.16635 0.00003 -0.00037 0.00004 -0.00033 3.16602 A29 3.17717 0.00025 0.00038 0.00068 0.00106 3.17823 A30 3.16590 0.00000 -0.00056 -0.00005 -0.00061 3.16529 A31 3.12154 -0.00001 -0.00046 -0.00007 -0.00054 3.12100 A32 3.14315 -0.00019 -0.00038 -0.00087 -0.00125 3.14190 A33 3.17600 0.00006 0.00081 0.00034 0.00115 3.17715 A34 3.14579 -0.00031 -0.00091 -0.00133 -0.00224 3.14355 A35 3.17582 0.00009 0.00045 0.00041 0.00087 3.17669 D1 0.41342 0.00001 -0.00151 0.00099 -0.00050 0.41293 D2 2.46501 -0.00004 -0.00039 -0.00018 -0.00055 2.46446 D3 -1.67449 0.00005 -0.00350 0.00134 -0.00214 -1.67663 D4 1.97537 0.00002 -0.00349 0.00030 -0.00318 1.97219 D5 -2.25622 -0.00004 -0.00237 -0.00087 -0.00324 -2.25946 D6 -0.11254 0.00005 -0.00548 0.00065 -0.00482 -0.11737 D7 0.24187 -0.00003 -0.06381 -0.02288 -0.08668 0.15518 D8 2.29346 -0.00008 -0.06269 -0.02405 -0.08674 2.20672 D9 -1.84604 0.00001 -0.06580 -0.02253 -0.08832 -1.93437 D10 -1.14552 0.00003 -0.00341 0.00043 -0.00297 -1.14850 D11 0.90607 -0.00003 -0.00229 -0.00074 -0.00303 0.90304 D12 3.04975 0.00007 -0.00540 0.00078 -0.00461 3.04514 D13 -2.73984 -0.00003 -0.00423 -0.00055 -0.00481 -2.74464 D14 -0.68825 -0.00008 -0.00311 -0.00172 -0.00486 -0.69311 D15 1.45544 0.00001 -0.00622 -0.00020 -0.00645 1.44899 D16 0.17501 -0.00002 -0.05133 -0.01876 -0.07009 0.10492 D17 2.22489 -0.00005 -0.05086 -0.01955 -0.07040 2.15449 D18 -1.91632 -0.00001 -0.05046 -0.01875 -0.06920 -1.98552 D19 -1.18028 0.00004 -0.00509 0.00542 0.00033 -1.17994 D20 0.86960 0.00000 -0.00461 0.00464 0.00003 0.86963 D21 3.01158 0.00004 -0.00422 0.00544 0.00122 3.01281 D22 0.37714 0.00002 -0.00294 0.00606 0.00309 0.38023 D23 2.42702 -0.00001 -0.00246 0.00527 0.00279 2.42980 D24 -1.71419 0.00003 -0.00207 0.00607 0.00398 -1.71020 D25 1.94007 0.00003 -0.00555 0.00533 -0.00022 1.93985 D26 -2.29324 -0.00001 -0.00508 0.00455 -0.00052 -2.29376 D27 -0.15126 0.00003 -0.00468 0.00535 0.00067 -0.15058 D28 -2.77463 0.00001 -0.00667 0.00461 -0.00203 -2.77667 D29 -0.72475 -0.00003 -0.00619 0.00383 -0.00234 -0.72709 D30 1.41723 0.00001 -0.00580 0.00463 -0.00114 1.41609 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.025943 0.001800 NO RMS Displacement 0.006397 0.001200 NO Predicted change in Energy=-8.396256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017530 -0.975516 0.008178 2 8 0 -2.236813 -3.228227 -0.010821 3 8 0 0.079237 -1.106765 -3.218996 4 8 0 2.088332 -3.397117 0.079811 5 6 0 -1.424756 -2.378125 -0.004180 6 6 0 0.057887 -1.032032 -2.048526 7 6 0 1.345360 -2.486440 0.054246 8 8 0 -0.048527 -1.022741 3.237567 9 6 0 -0.023785 -0.979033 2.065539 10 15 0 -1.753944 0.804672 -0.009391 11 15 0 1.920326 0.664121 -0.015402 12 17 0 -3.766001 0.217743 0.776577 13 17 0 -1.419612 2.640147 1.229907 14 17 0 -2.380782 1.741010 -1.940746 15 17 0 3.897273 -0.112083 -0.725902 16 17 0 1.752017 2.454419 -1.349954 17 17 0 2.581935 1.646637 1.880801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.187025 0.000000 3 O 3.230431 4.489662 0.000000 4 O 3.187084 4.329390 4.490468 0.000000 5 C 2.011879 1.175650 3.770065 3.658851 0.000000 6 C 2.057876 3.773746 1.173048 3.774407 2.861739 7 C 2.012000 3.658750 3.771032 1.175582 2.772849 8 O 3.230410 4.494973 6.458373 4.491686 3.773592 9 C 2.057779 3.777253 5.287082 3.775087 2.864248 10 P 2.511473 4.061704 4.161214 5.694389 3.199780 11 P 2.511891 5.694927 4.097397 4.065827 4.521611 12 Cl 4.040967 3.851379 5.701296 6.915628 3.581834 13 Cl 4.078114 6.053514 6.006548 7.076506 5.167789 14 Cl 4.114574 5.332790 3.974347 7.103237 4.650972 15 Cl 4.041880 6.917276 4.667152 3.835739 5.829222 16 Cl 4.076446 7.070820 4.355863 6.033060 5.937716 17 Cl 4.118080 7.110758 6.312896 5.378352 5.983765 6 7 8 9 10 6 C 0.000000 7 C 2.862610 0.000000 8 O 5.287172 3.770791 0.000000 9 C 4.115217 2.862190 1.173103 0.000000 10 P 3.288508 4.521189 4.097636 3.237342 0.000000 11 P 3.237160 3.203353 4.159771 3.287832 3.676962 12 Cl 4.915818 5.827553 4.627621 4.134958 2.238438 13 Cl 5.139652 5.942149 4.396285 3.968006 2.239777 14 Cl 3.694386 5.977914 6.316063 5.385572 2.236021 15 Cl 4.163715 3.571898 5.666367 4.890648 5.769755 16 Cl 3.938708 5.152594 6.031413 5.158261 4.100065 17 Cl 5.383837 4.684842 3.985690 3.703789 4.804329 11 12 13 14 15 11 P 0.000000 12 Cl 5.758541 0.000000 13 Cl 4.075617 3.402806 0.000000 14 Cl 4.833856 3.409255 3.432977 0.000000 15 Cl 2.239559 7.816137 6.298350 6.657610 0.000000 16 Cl 2.239313 6.322450 4.092603 4.235329 3.402719 17 Cl 2.235767 6.599799 4.174099 6.264319 3.408535 16 17 16 Cl 0.000000 17 Cl 3.432063 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 -0.000850 1.044905 -0.001423 2 8 0 -2.167335 3.380993 0.077122 3 8 0 0.115748 1.137802 3.225566 4 8 0 2.159183 3.387024 -0.080440 5 6 0 -1.388393 2.500885 0.048625 6 6 0 0.073457 1.076961 2.054861 7 6 0 1.382603 2.504897 -0.052667 8 8 0 -0.115042 1.130533 -3.228678 9 6 0 -0.073842 1.072879 -2.057717 10 15 0 -1.838253 -0.667030 0.025539 11 15 0 1.838356 -0.665751 -0.025353 12 17 0 -3.838461 0.004360 -0.722132 13 17 0 -1.593183 -2.499940 -1.238179 14 17 0 -2.470274 -1.600401 1.956642 15 17 0 3.854150 0.027100 0.661781 16 17 0 1.622766 -2.463135 1.292773 17 17 0 2.432695 -1.651447 -1.942074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316262 0.1750035 0.1496492 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6605659466 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12085. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577046889 A.U. after 13 cycles Convg = 0.7981D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12085. 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 -0.000106665 -0.000437978 0.000054371 2 8 -0.000038006 -0.000037438 -0.000144750 3 8 -0.000005404 -0.000031102 -0.000059207 4 8 0.000011014 -0.000098263 0.000195192 5 6 0.000130742 0.000041622 0.000016309 6 6 0.000060246 0.000047562 0.000102946 7 6 -0.000056056 0.000163867 -0.000069671 8 8 0.000022679 -0.000050066 0.000030396 9 6 -0.000112227 0.000083546 -0.000064518 10 15 0.000309026 0.000291191 0.000003519 11 15 0.000050905 0.000098225 -0.000131350 12 17 -0.000146800 -0.000230251 0.000157822 13 17 -0.000072444 0.000094674 0.000034049 14 17 -0.000007165 0.000066558 -0.000035436 15 17 0.000012089 -0.000152100 -0.000097094 16 17 -0.000033448 0.000121751 -0.000085057 17 17 -0.000018486 0.000028204 0.000092480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437978 RMS 0.000123383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000562274 RMS 0.000126713 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 Trust test= 1.45D+00 RLast= 1.95D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00022 0.00199 0.00241 0.00276 0.03470 Eigenvalues --- 0.04057 0.04482 0.04612 0.08700 0.09202 Eigenvalues --- 0.10068 0.10643 0.11279 0.11285 0.11313 Eigenvalues --- 0.11741 0.12700 0.12910 0.13706 0.13970 Eigenvalues --- 0.14494 0.14830 0.15052 0.15579 0.17621 Eigenvalues --- 0.23579 0.23904 0.24142 0.24613 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25004 0.25013 0.25037 0.25243 Eigenvalues --- 0.33058 1.07657 1.08276 1.08811 1.15822 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.33051593D-06. Quartic linear search produced a step of 0.61983. Iteration 1 RMS(Cart)= 0.00682540 RMS(Int)= 0.00030593 Iteration 2 RMS(Cart)= 0.00010162 RMS(Int)= 0.00003615 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80190 -0.00007 -0.00035 -0.00026 -0.00061 3.80129 R2 3.88882 -0.00004 0.00009 -0.00011 -0.00001 3.88881 R3 3.80213 -0.00008 0.00037 -0.00025 0.00012 3.80225 R4 3.88864 -0.00003 -0.00004 -0.00006 -0.00010 3.88854 R5 4.74600 0.00010 -0.00061 0.00075 0.00014 4.74614 R6 4.74679 0.00007 0.00146 0.00075 0.00221 4.74900 R7 2.22166 0.00005 0.00024 0.00007 0.00031 2.22196 R8 2.21674 0.00006 0.00019 0.00007 0.00026 2.21700 R9 2.22153 0.00009 0.00013 0.00009 0.00022 2.22174 R10 2.21684 0.00003 0.00021 0.00005 0.00025 2.21710 R11 4.23004 0.00025 -0.00128 0.00094 -0.00034 4.22970 R12 4.23257 0.00009 -0.00065 0.00005 -0.00060 4.23197 R13 4.22547 0.00006 -0.00014 -0.00006 -0.00020 4.22527 R14 4.23215 0.00009 -0.00053 0.00008 -0.00045 4.23170 R15 4.23169 0.00015 -0.00117 0.00038 -0.00079 4.23090 R16 4.22499 0.00009 -0.00046 0.00008 -0.00037 4.22462 A1 1.55957 0.00002 -0.00165 -0.00052 -0.00221 1.55735 A2 1.52049 -0.00019 0.00074 -0.00032 0.00060 1.52108 A3 1.56135 -0.00003 0.00152 0.00040 0.00197 1.56332 A4 1.55926 0.00007 -0.00002 0.00028 0.00027 1.55953 A5 3.07942 -0.00019 -0.00061 -0.00073 -0.00143 3.07798 A6 1.56011 -0.00002 0.00170 0.00046 0.00216 1.56227 A7 1.59711 0.00005 0.00154 0.00079 0.00233 1.59944 A8 1.56449 -0.00008 -0.00111 -0.00096 -0.00211 1.56237 A9 1.55987 0.00003 -0.00202 -0.00046 -0.00248 1.55739 A10 3.07764 -0.00012 -0.00001 -0.00036 -0.00052 3.07712 A11 1.56127 0.00000 -0.00067 -0.00002 -0.00068 1.56060 A12 1.56484 -0.00006 -0.00121 -0.00080 -0.00201 1.56283 A13 1.59651 0.00009 0.00122 0.00107 0.00234 1.59885 A14 1.64242 0.00012 0.00003 0.00010 -0.00002 1.64240 A15 2.03276 -0.00056 0.00187 -0.00213 -0.00026 2.03250 A16 2.06203 0.00030 -0.00273 0.00070 -0.00203 2.06000 A17 2.09509 0.00013 -0.00046 0.00080 0.00034 2.09543 A18 1.72619 0.00012 0.00046 -0.00006 0.00040 1.72658 A19 1.73260 0.00027 -0.00023 0.00057 0.00033 1.73293 A20 1.74833 -0.00022 0.00150 0.00017 0.00167 1.75000 A21 2.03245 -0.00035 -0.00048 -0.00139 -0.00187 2.03058 A22 2.06068 0.00004 0.00049 0.00007 0.00055 2.06123 A23 2.09793 -0.00003 -0.00085 0.00016 -0.00069 2.09724 A24 1.72579 0.00017 -0.00013 0.00018 0.00005 1.72583 A25 1.73164 0.00025 0.00046 0.00087 0.00133 1.73298 A26 1.74808 0.00002 0.00071 0.00036 0.00107 1.74915 A27 3.17843 -0.00001 -0.00113 -0.00015 -0.00128 3.17715 A28 3.16602 0.00003 -0.00021 0.00005 -0.00015 3.16587 A29 3.17823 0.00012 0.00066 0.00041 0.00107 3.17930 A30 3.16529 0.00003 -0.00038 0.00003 -0.00034 3.16494 A31 3.12100 0.00001 -0.00033 0.00002 -0.00032 3.12068 A32 3.14190 -0.00025 -0.00077 -0.00104 -0.00181 3.14009 A33 3.17715 0.00004 0.00071 0.00027 0.00098 3.17813 A34 3.14355 -0.00033 -0.00139 -0.00139 -0.00278 3.14077 A35 3.17669 0.00009 0.00054 0.00039 0.00093 3.17762 D1 0.41293 0.00001 -0.00031 0.00114 0.00088 0.41381 D2 2.46446 -0.00006 -0.00034 -0.00019 -0.00048 2.46398 D3 -1.67663 0.00004 -0.00132 0.00161 0.00033 -1.67630 D4 1.97219 0.00003 -0.00197 0.00062 -0.00135 1.97083 D5 -2.25946 -0.00003 -0.00201 -0.00071 -0.00272 -2.26218 D6 -0.11737 0.00006 -0.00299 0.00108 -0.00191 -0.11927 D7 0.15518 -0.00001 -0.05373 -0.01816 -0.07189 0.08330 D8 2.20672 -0.00007 -0.05376 -0.01949 -0.07325 2.13347 D9 -1.93437 0.00002 -0.05475 -0.01770 -0.07244 -2.00681 D10 -1.14850 0.00004 -0.00184 0.00074 -0.00111 -1.14960 D11 0.90304 -0.00002 -0.00188 -0.00059 -0.00247 0.90057 D12 3.04514 0.00007 -0.00286 0.00120 -0.00166 3.04348 D13 -2.74464 -0.00004 -0.00298 -0.00028 -0.00331 -2.74795 D14 -0.69311 -0.00011 -0.00301 -0.00161 -0.00467 -0.69778 D15 1.44899 -0.00001 -0.00400 0.00018 -0.00386 1.44513 D16 0.10492 0.00000 -0.04344 -0.01455 -0.05799 0.04693 D17 2.15449 -0.00004 -0.04364 -0.01544 -0.05906 2.09543 D18 -1.98552 -0.00001 -0.04289 -0.01466 -0.05754 -2.04306 D19 -1.17994 0.00004 0.00021 0.00678 0.00698 -1.17296 D20 0.86963 0.00001 0.00002 0.00589 0.00591 0.87554 D21 3.01281 0.00004 0.00076 0.00667 0.00743 3.02023 D22 0.38023 0.00003 0.00192 0.00725 0.00917 0.38940 D23 2.42980 -0.00001 0.00173 0.00637 0.00809 2.43790 D24 -1.71020 0.00002 0.00247 0.00714 0.00961 -1.70059 D25 1.93985 0.00005 -0.00013 0.00678 0.00664 1.94649 D26 -2.29376 0.00002 -0.00033 0.00590 0.00557 -2.28819 D27 -0.15058 0.00005 0.00042 0.00667 0.00709 -0.14349 D28 -2.77667 0.00000 -0.00126 0.00605 0.00479 -2.77188 D29 -0.72709 -0.00003 -0.00145 0.00517 0.00372 -0.72337 D30 1.41609 0.00000 -0.00071 0.00595 0.00524 1.42132 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.029477 0.001800 NO RMS Displacement 0.006855 0.001200 NO Predicted change in Energy=-5.926097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017152 -0.975189 0.008415 2 8 0 -2.237139 -3.227665 -0.020589 3 8 0 0.083279 -1.110227 -3.218633 4 8 0 2.089089 -3.395514 0.095276 5 6 0 -1.424279 -2.378157 -0.009213 6 6 0 0.060763 -1.033814 -2.048156 7 6 0 1.346281 -2.484788 0.062475 8 8 0 -0.053019 -1.020755 3.237814 9 6 0 -0.027303 -0.977421 2.065659 10 15 0 -1.754639 0.804801 -0.007920 11 15 0 1.920535 0.665495 -0.019180 12 17 0 -3.766945 0.215833 0.775369 13 17 0 -1.418969 2.635246 1.237866 14 17 0 -2.379620 1.745240 -1.937763 15 17 0 3.892369 -0.112117 -0.741500 16 17 0 1.747985 2.458574 -1.348748 17 17 0 2.590138 1.641128 1.877540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186898 0.000000 3 O 3.230549 4.482786 0.000000 4 O 3.187231 4.331033 4.497533 0.000000 5 C 2.011555 1.175812 3.765735 3.659192 0.000000 6 C 2.057868 3.768868 1.173185 3.779687 2.858303 7 C 2.012063 3.660556 3.774952 1.175696 2.773538 8 O 3.230483 4.500891 6.458505 4.483710 3.777046 9 C 2.057725 3.781455 5.287117 3.769442 2.866827 10 P 2.511548 4.061249 4.165807 5.694518 3.200057 11 P 2.513060 5.695872 4.094533 4.066117 4.522356 12 Cl 4.040562 3.851173 5.703921 6.913573 3.582239 13 Cl 4.075442 6.052010 6.012129 7.069798 5.166183 14 Cl 4.114955 5.331570 3.982486 7.108443 4.651278 15 Cl 4.040368 6.913554 4.652051 3.838322 5.825627 16 Cl 4.077793 7.069550 4.359364 6.039198 5.937304 17 Cl 4.118131 7.114116 6.310727 5.366124 5.985820 6 7 8 9 10 6 C 0.000000 7 C 2.865771 0.000000 8 O 5.287210 3.766193 0.000000 9 C 4.115144 2.858606 1.173238 0.000000 10 P 3.292226 4.521289 4.094259 3.234152 0.000000 11 P 3.234679 3.203236 4.164897 3.292385 3.677831 12 Cl 4.917851 5.826376 4.624504 4.132025 2.238258 13 Cl 5.142912 5.936573 4.385425 3.958957 2.239461 14 Cl 3.700108 5.981340 6.312717 5.382719 2.235916 15 Cl 4.151877 3.571906 5.676853 4.898237 5.767806 16 Cl 3.941150 5.156525 6.032072 5.159058 4.098922 17 Cl 5.381834 4.675984 3.990269 3.707181 4.809521 11 12 13 14 15 11 P 0.000000 12 Cl 5.760290 0.000000 13 Cl 4.075828 3.403006 0.000000 14 Cl 4.830957 3.409522 3.435052 0.000000 15 Cl 2.239321 7.814956 6.298906 6.649712 0.000000 16 Cl 2.238896 6.321092 4.092845 4.230001 3.402291 17 Cl 2.235570 6.607478 4.179760 6.266249 3.410138 16 17 16 Cl 0.000000 17 Cl 3.433128 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 -0.001625 1.044524 -0.001082 2 8 0 -2.168760 3.379263 0.092937 3 8 0 0.124474 1.138151 3.225647 4 8 0 2.158120 3.386495 -0.096557 5 6 0 -1.388745 2.500133 0.057693 6 6 0 0.079173 1.076725 2.054948 7 6 0 1.382242 2.503873 -0.061159 8 8 0 -0.125010 1.131541 -3.228034 9 6 0 -0.080987 1.073173 -2.057077 10 15 0 -1.838591 -0.667988 0.025931 11 15 0 1.838880 -0.666447 -0.025419 12 17 0 -3.840361 0.005248 -0.715333 13 17 0 -1.593283 -2.494588 -1.246289 14 17 0 -2.465559 -1.607537 1.955563 15 17 0 3.850587 0.028089 0.671156 16 17 0 1.621659 -2.467682 1.286457 17 17 0 2.438912 -1.643558 -1.944531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316393 0.1749827 0.1496787 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6618601987 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577055963 A.U. after 13 cycles Convg = 0.7869D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12082. 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 0.000104453 -0.000318656 -0.000013783 2 8 0.000167064 0.000105676 -0.000145417 3 8 -0.000003885 -0.000001941 0.000162380 4 8 -0.000058249 0.000086268 0.000159871 5 6 -0.000113334 -0.000109621 0.000139058 6 6 0.000052124 0.000019463 -0.000106903 7 6 -0.000064273 -0.000053536 -0.000134270 8 8 0.000014456 -0.000034240 -0.000203088 9 6 -0.000104184 0.000075132 0.000165158 10 15 0.000395823 0.000102989 -0.000069569 11 15 -0.000163247 -0.000109851 -0.000027280 12 17 -0.000178607 -0.000201976 0.000163342 13 17 -0.000107438 0.000165376 0.000010414 14 17 -0.000033869 0.000138330 -0.000028037 15 17 0.000061136 -0.000123056 -0.000075748 16 17 -0.000025135 0.000175043 -0.000085343 17 17 0.000057165 0.000084599 0.000089215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395823 RMS 0.000129734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515764 RMS 0.000132019 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 1.53D+00 RLast= 1.63D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00017 0.00177 0.00240 0.00276 0.03509 Eigenvalues --- 0.03864 0.04477 0.04614 0.08872 0.09171 Eigenvalues --- 0.10066 0.10628 0.11280 0.11287 0.11315 Eigenvalues --- 0.11733 0.12733 0.12835 0.13706 0.13986 Eigenvalues --- 0.14491 0.14820 0.15094 0.15577 0.17608 Eigenvalues --- 0.22328 0.23563 0.23761 0.24238 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25003 0.25015 0.25096 0.25121 Eigenvalues --- 0.34031 1.07685 1.08284 1.08808 1.22148 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.29069675D-06. Quartic linear search produced a step of 1.12685. Iteration 1 RMS(Cart)= 0.01098170 RMS(Int)= 0.00063733 Iteration 2 RMS(Cart)= 0.00020794 RMS(Int)= 0.00006553 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00006553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80129 -0.00004 -0.00069 0.00010 -0.00059 3.80070 R2 3.88881 -0.00005 -0.00002 -0.00009 -0.00011 3.88870 R3 3.80225 -0.00010 0.00013 -0.00033 -0.00019 3.80205 R4 3.88854 -0.00004 -0.00011 0.00001 -0.00010 3.88844 R5 4.74614 0.00009 0.00016 0.00047 0.00063 4.74677 R6 4.74900 -0.00003 0.00249 -0.00073 0.00176 4.75075 R7 2.22196 -0.00019 0.00035 -0.00014 0.00021 2.22217 R8 2.21700 -0.00016 0.00029 -0.00010 0.00020 2.21719 R9 2.22174 -0.00010 0.00024 -0.00005 0.00019 2.22193 R10 2.21710 -0.00020 0.00029 -0.00013 0.00016 2.21726 R11 4.22970 0.00027 -0.00038 0.00100 0.00062 4.23031 R12 4.23197 0.00012 -0.00067 0.00037 -0.00031 4.23166 R13 4.22527 0.00009 -0.00022 0.00019 -0.00003 4.22524 R14 4.23170 0.00012 -0.00051 0.00035 -0.00016 4.23154 R15 4.23090 0.00019 -0.00089 0.00070 -0.00019 4.23071 R16 4.22462 0.00013 -0.00042 0.00045 0.00003 4.22465 A1 1.55735 0.00003 -0.00250 -0.00023 -0.00282 1.55454 A2 1.52108 -0.00019 0.00067 -0.00035 0.00065 1.52174 A3 1.56332 -0.00003 0.00222 0.00017 0.00248 1.56580 A4 1.55953 0.00006 0.00030 0.00020 0.00048 1.56001 A5 3.07798 -0.00014 -0.00161 -0.00039 -0.00214 3.07585 A6 1.56227 -0.00001 0.00243 0.00028 0.00274 1.56502 A7 1.59944 0.00005 0.00263 0.00054 0.00321 1.60265 A8 1.56237 -0.00008 -0.00238 -0.00071 -0.00317 1.55920 A9 1.55739 0.00003 -0.00279 -0.00016 -0.00298 1.55441 A10 3.07712 -0.00014 -0.00058 -0.00041 -0.00120 3.07592 A11 1.56060 0.00006 -0.00076 0.00027 -0.00045 1.56015 A12 1.56283 -0.00008 -0.00227 -0.00067 -0.00297 1.55986 A13 1.59885 0.00008 0.00264 0.00077 0.00350 1.60235 A14 1.64240 0.00007 -0.00003 -0.00009 -0.00041 1.64199 A15 2.03250 -0.00052 -0.00029 -0.00172 -0.00202 2.03049 A16 2.06000 0.00041 -0.00229 0.00112 -0.00117 2.05883 A17 2.09543 0.00023 0.00039 0.00115 0.00154 2.09697 A18 1.72658 0.00003 0.00045 -0.00029 0.00016 1.72674 A19 1.73293 0.00018 0.00038 0.00030 0.00068 1.73361 A20 1.75000 -0.00038 0.00188 -0.00079 0.00109 1.75110 A21 2.03058 -0.00027 -0.00210 -0.00081 -0.00292 2.02767 A22 2.06123 0.00003 0.00062 -0.00004 0.00058 2.06181 A23 2.09724 0.00014 -0.00078 0.00094 0.00016 2.09740 A24 1.72583 0.00013 0.00005 0.00008 0.00013 1.72596 A25 1.73298 0.00009 0.00150 0.00010 0.00161 1.73458 A26 1.74915 -0.00010 0.00121 -0.00033 0.00087 1.75002 A27 3.17715 0.00010 -0.00144 0.00042 -0.00102 3.17612 A28 3.16587 0.00002 -0.00017 -0.00002 -0.00019 3.16568 A29 3.17930 -0.00002 0.00121 -0.00033 0.00087 3.18018 A30 3.16494 0.00004 -0.00039 0.00009 -0.00029 3.16465 A31 3.12068 0.00003 -0.00036 0.00013 -0.00024 3.12044 A32 3.14009 -0.00025 -0.00204 -0.00095 -0.00299 3.13710 A33 3.17813 0.00001 0.00111 0.00009 0.00119 3.17933 A34 3.14077 -0.00028 -0.00313 -0.00096 -0.00409 3.13668 A35 3.17762 0.00006 0.00105 0.00021 0.00126 3.17888 D1 0.41381 0.00001 0.00100 0.00058 0.00166 0.41547 D2 2.46398 -0.00004 -0.00054 -0.00037 -0.00082 2.46316 D3 -1.67630 0.00002 0.00037 0.00074 0.00120 -1.67510 D4 1.97083 0.00004 -0.00152 0.00035 -0.00118 1.96965 D5 -2.26218 -0.00002 -0.00306 -0.00060 -0.00366 -2.26584 D6 -0.11927 0.00005 -0.00215 0.00051 -0.00164 -0.12091 D7 0.08330 0.00000 -0.08101 -0.01099 -0.09199 -0.00869 D8 2.13347 -0.00005 -0.08254 -0.01193 -0.09447 2.03900 D9 -2.00681 0.00002 -0.08163 -0.01082 -0.09245 -2.09926 D10 -1.14960 0.00004 -0.00125 0.00040 -0.00084 -1.15044 D11 0.90057 -0.00001 -0.00278 -0.00054 -0.00333 0.89724 D12 3.04348 0.00005 -0.00187 0.00057 -0.00131 3.04217 D13 -2.74795 -0.00003 -0.00373 -0.00033 -0.00415 -2.75210 D14 -0.69778 -0.00009 -0.00527 -0.00127 -0.00663 -0.70441 D15 1.44513 -0.00002 -0.00435 -0.00016 -0.00461 1.44052 D16 0.04693 0.00000 -0.06535 -0.00797 -0.07330 -0.02638 D17 2.09543 -0.00002 -0.06656 -0.00859 -0.07514 2.02029 D18 -2.04306 0.00000 -0.06484 -0.00820 -0.07303 -2.11609 D19 -1.17296 0.00004 0.00786 0.00545 0.01331 -1.15966 D20 0.87554 0.00001 0.00666 0.00482 0.01148 0.88701 D21 3.02023 0.00003 0.00837 0.00522 0.01358 3.03382 D22 0.38940 0.00003 0.01033 0.00573 0.01609 0.40548 D23 2.43790 0.00000 0.00912 0.00511 0.01425 2.45215 D24 -1.70059 0.00002 0.01083 0.00550 0.01636 -1.68423 D25 1.94649 0.00006 0.00749 0.00557 0.01305 1.95955 D26 -2.28819 0.00003 0.00628 0.00495 0.01122 -2.27697 D27 -0.14349 0.00005 0.00799 0.00534 0.01333 -0.13016 D28 -2.77188 -0.00001 0.00540 0.00495 0.01032 -2.76156 D29 -0.72337 -0.00004 0.00419 0.00433 0.00848 -0.71489 D30 1.42132 -0.00002 0.00590 0.00472 0.01059 1.43192 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.051403 0.001800 NO RMS Displacement 0.011029 0.001200 NO Predicted change in Energy=-5.789609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017005 -0.974889 0.009091 2 8 0 -2.237100 -3.227069 -0.034262 3 8 0 0.091038 -1.115565 -3.217576 4 8 0 2.089702 -3.393631 0.117921 5 6 0 -1.423666 -2.378081 -0.015888 6 6 0 0.066198 -1.036747 -2.047202 7 6 0 1.347072 -2.483069 0.074640 8 8 0 -0.061219 -1.017283 3.238365 9 6 0 -0.033182 -0.974721 2.066150 10 15 0 -1.754737 0.805624 -0.006805 11 15 0 1.920659 0.666806 -0.023939 12 17 0 -3.766895 0.211506 0.773903 13 17 0 -1.420365 2.630823 1.246713 14 17 0 -2.378699 1.751714 -1.934194 15 17 0 3.883665 -0.111726 -0.768702 16 17 0 1.739528 2.466856 -1.342736 17 17 0 2.606672 1.630120 1.873233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186720 0.000000 3 O 3.230580 4.473495 0.000000 4 O 3.187198 4.332680 4.506638 0.000000 5 C 2.011244 1.175922 3.760197 3.659645 0.000000 6 C 2.057810 3.762262 1.173288 3.786453 2.853963 7 C 2.011960 3.662196 3.779732 1.175796 2.774203 8 O 3.230500 4.508625 6.458484 4.473328 3.781295 9 C 2.057671 3.787091 5.287062 3.762095 2.870148 10 P 2.511881 4.061532 4.172158 5.694648 3.200886 11 P 2.513991 5.696431 4.089459 4.066429 4.522821 12 Cl 4.038609 3.849312 5.707597 6.908477 3.580566 13 Cl 4.074174 6.051681 6.020767 7.063199 5.165587 14 Cl 4.117051 5.330860 3.995992 7.117047 4.652654 15 Cl 4.037459 6.907136 4.624792 3.843865 5.819867 16 Cl 4.079232 7.067281 4.366496 6.049913 5.936307 17 Cl 4.119160 7.119898 6.307419 5.346630 5.989831 6 7 8 9 10 6 C 0.000000 7 C 2.869616 0.000000 8 O 5.287138 3.760447 0.000000 9 C 4.115019 2.854177 1.173323 0.000000 10 P 3.297477 4.521432 4.089269 3.229632 0.000000 11 P 3.230280 3.203191 4.172124 3.298572 3.678056 12 Cl 4.920301 5.822573 4.616874 4.125245 2.238584 13 Cl 5.148865 5.931639 4.372943 3.949139 2.239299 14 Cl 3.710229 5.987500 6.308203 5.379372 2.235899 15 Cl 4.130773 3.573345 5.695500 4.911500 5.763124 16 Cl 3.946080 5.163791 6.030622 5.158241 4.093201 17 Cl 5.379219 4.662601 3.998746 3.713656 4.820397 11 12 13 14 15 11 P 0.000000 12 Cl 5.761260 0.000000 13 Cl 4.078524 3.403357 0.000000 14 Cl 4.828102 3.410736 3.436482 0.000000 15 Cl 2.239236 7.811221 6.302080 6.636865 0.000000 16 Cl 2.238797 6.315652 4.088649 4.221498 3.402342 17 Cl 2.235587 6.621431 4.196542 6.274170 3.412412 16 17 16 Cl 0.000000 17 Cl 3.434315 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 -0.001824 1.044160 -0.000597 2 8 0 -2.168483 3.378060 0.116376 3 8 0 0.139209 1.137580 3.225551 4 8 0 2.157815 3.385158 -0.118610 5 6 0 -1.388019 2.499648 0.070963 6 6 0 0.089021 1.075850 2.054963 7 6 0 1.382465 2.502427 -0.072613 8 8 0 -0.140215 1.133859 -3.226885 9 6 0 -0.091358 1.074160 -2.056101 10 15 0 -1.838576 -0.669062 0.026908 11 15 0 1.839094 -0.667713 -0.026369 12 17 0 -3.841572 0.010395 -0.706307 13 17 0 -1.597072 -2.488050 -1.256611 14 17 0 -2.460622 -1.617636 1.953696 15 17 0 3.843862 0.026723 0.689759 16 17 0 1.615750 -2.477722 1.272168 17 17 0 2.451983 -1.629763 -1.949043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316079 0.1749688 0.1496945 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6493717170 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577063836 A.U. after 14 cycles Convg = 0.3293D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. 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 0.000273638 -0.000033364 -0.000101574 2 8 0.000308758 0.000200174 -0.000121265 3 8 -0.000002129 0.000032018 0.000311461 4 8 -0.000095116 0.000235244 0.000091802 5 6 -0.000298697 -0.000234054 0.000244006 6 6 0.000031843 -0.000021441 -0.000264187 7 6 -0.000073404 -0.000267221 -0.000161905 8 8 0.000001104 -0.000008137 -0.000349596 9 6 -0.000067801 0.000043038 0.000321575 10 15 0.000356067 -0.000104475 -0.000107690 11 15 -0.000322365 -0.000278138 0.000081263 12 17 -0.000149193 -0.000123370 0.000121815 13 17 -0.000111210 0.000178424 -0.000020175 14 17 -0.000051987 0.000165142 -0.000008725 15 17 0.000088091 -0.000067674 -0.000038483 16 17 -0.000000397 0.000170134 -0.000051335 17 17 0.000112798 0.000113702 0.000053011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356067 RMS 0.000174628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000434300 RMS 0.000135535 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Trust test= 1.36D+00 RLast= 2.11D-01 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00017 0.00163 0.00239 0.00277 0.03503 Eigenvalues --- 0.03742 0.04480 0.04629 0.09066 0.09164 Eigenvalues --- 0.10065 0.10609 0.11280 0.11286 0.11313 Eigenvalues --- 0.11725 0.12575 0.12863 0.13706 0.13983 Eigenvalues --- 0.14487 0.14795 0.15025 0.15573 0.17565 Eigenvalues --- 0.20784 0.22627 0.23243 0.24118 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.25003 0.25017 0.25067 0.25188 Eigenvalues --- 0.32609 1.07678 1.08295 1.08806 1.24672 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23923669D-06. Quartic linear search produced a step of 0.31207. Iteration 1 RMS(Cart)= 0.00572857 RMS(Int)= 0.00008224 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80070 0.00001 -0.00018 0.00018 0.00000 3.80070 R2 3.88870 -0.00005 -0.00003 -0.00006 -0.00010 3.88860 R3 3.80205 -0.00009 -0.00006 -0.00020 -0.00026 3.80179 R4 3.88844 -0.00003 -0.00003 0.00003 0.00000 3.88843 R5 4.74677 0.00005 0.00020 0.00029 0.00049 4.74726 R6 4.75075 -0.00013 0.00055 -0.00082 -0.00028 4.75048 R7 2.22217 -0.00036 0.00006 -0.00013 -0.00006 2.22211 R8 2.21719 -0.00031 0.00006 -0.00009 -0.00003 2.21716 R9 2.22193 -0.00024 0.00006 -0.00006 0.00000 2.22193 R10 2.21726 -0.00035 0.00005 -0.00011 -0.00006 2.21719 R11 4.23031 0.00021 0.00019 0.00084 0.00103 4.23135 R12 4.23166 0.00012 -0.00010 0.00030 0.00020 4.23187 R13 4.22524 0.00009 -0.00001 0.00012 0.00011 4.22534 R14 4.23154 0.00011 -0.00005 0.00037 0.00032 4.23187 R15 4.23071 0.00017 -0.00006 0.00058 0.00052 4.23123 R16 4.22465 0.00013 0.00001 0.00033 0.00034 4.22499 A1 1.55454 0.00003 -0.00088 0.00028 -0.00062 1.55392 A2 1.52174 -0.00015 0.00020 -0.00055 -0.00026 1.52148 A3 1.56580 -0.00003 0.00077 -0.00030 0.00050 1.56630 A4 1.56001 0.00003 0.00015 0.00009 0.00024 1.56025 A5 3.07585 -0.00007 -0.00067 -0.00030 -0.00100 3.07485 A6 1.56502 0.00000 0.00086 -0.00023 0.00064 1.56565 A7 1.60265 0.00005 0.00100 0.00001 0.00102 1.60367 A8 1.55920 -0.00006 -0.00099 -0.00021 -0.00122 1.55797 A9 1.55441 0.00002 -0.00093 0.00039 -0.00055 1.55386 A10 3.07592 -0.00013 -0.00037 -0.00032 -0.00073 3.07519 A11 1.56015 0.00008 -0.00014 0.00018 0.00005 1.56020 A12 1.55986 -0.00008 -0.00093 -0.00018 -0.00112 1.55874 A13 1.60235 0.00006 0.00109 0.00023 0.00135 1.60370 A14 1.64199 0.00004 -0.00013 0.00027 0.00007 1.64206 A15 2.03049 -0.00035 -0.00063 -0.00167 -0.00230 2.02818 A16 2.05883 0.00040 -0.00036 0.00144 0.00107 2.05990 A17 2.09697 0.00027 0.00048 0.00083 0.00131 2.09828 A18 1.72674 -0.00005 0.00005 -0.00027 -0.00022 1.72652 A19 1.73361 0.00006 0.00021 0.00025 0.00046 1.73407 A20 1.75110 -0.00043 0.00034 -0.00081 -0.00047 1.75062 A21 2.02767 -0.00014 -0.00091 -0.00076 -0.00167 2.02600 A22 2.06181 0.00005 0.00018 0.00033 0.00052 2.06233 A23 2.09740 0.00028 0.00005 0.00073 0.00078 2.09818 A24 1.72596 0.00005 0.00004 -0.00001 0.00003 1.72600 A25 1.73458 -0.00008 0.00050 0.00002 0.00052 1.73510 A26 1.75002 -0.00021 0.00027 -0.00043 -0.00016 1.74986 A27 3.17612 0.00019 -0.00032 0.00057 0.00026 3.17638 A28 3.16568 -0.00001 -0.00006 0.00000 -0.00006 3.16562 A29 3.18018 -0.00016 0.00027 -0.00036 -0.00008 3.18009 A30 3.16465 0.00004 -0.00009 0.00017 0.00008 3.16473 A31 3.12044 0.00003 -0.00007 0.00018 0.00010 3.12054 A32 3.13710 -0.00022 -0.00093 -0.00063 -0.00156 3.13554 A33 3.17933 -0.00002 0.00037 -0.00015 0.00022 3.17955 A34 3.13668 -0.00017 -0.00128 -0.00047 -0.00174 3.13493 A35 3.17888 0.00002 0.00039 -0.00001 0.00038 3.17927 D1 0.41547 0.00001 0.00052 0.00158 0.00212 0.41759 D2 2.46316 -0.00002 -0.00026 0.00097 0.00074 2.46390 D3 -1.67510 0.00000 0.00037 0.00205 0.00245 -1.67265 D4 1.96965 0.00003 -0.00037 0.00187 0.00150 1.97115 D5 -2.26584 0.00000 -0.00114 0.00126 0.00012 -2.26573 D6 -0.12091 0.00003 -0.00051 0.00234 0.00183 -0.11909 D7 -0.00869 0.00001 -0.02871 0.00770 -0.02101 -0.02970 D8 2.03900 -0.00001 -0.02948 0.00709 -0.02239 2.01661 D9 -2.09926 0.00001 -0.02885 0.00817 -0.02068 -2.11994 D10 -1.15044 0.00003 -0.00026 0.00188 0.00162 -1.14883 D11 0.89724 0.00000 -0.00104 0.00127 0.00023 0.89748 D12 3.04217 0.00003 -0.00041 0.00235 0.00195 3.04412 D13 -2.75210 -0.00002 -0.00129 0.00167 0.00034 -2.75175 D14 -0.70441 -0.00005 -0.00207 0.00106 -0.00104 -0.70545 D15 1.44052 -0.00003 -0.00144 0.00214 0.00067 1.44119 D16 -0.02638 0.00001 -0.02288 0.00720 -0.01568 -0.04206 D17 2.02029 0.00000 -0.02345 0.00681 -0.01663 2.00366 D18 -2.11609 0.00001 -0.02279 0.00724 -0.01555 -2.13164 D19 -1.15966 0.00002 0.00415 0.00382 0.00797 -1.15168 D20 0.88701 0.00001 0.00358 0.00344 0.00702 0.89403 D21 3.03382 0.00002 0.00424 0.00386 0.00810 3.04192 D22 0.40548 0.00002 0.00502 0.00359 0.00862 0.41410 D23 2.45215 0.00001 0.00445 0.00321 0.00767 2.45982 D24 -1.68423 0.00002 0.00511 0.00363 0.00875 -1.67548 D25 1.95955 0.00005 0.00407 0.00399 0.00806 1.96761 D26 -2.27697 0.00004 0.00350 0.00361 0.00711 -2.26986 D27 -0.13016 0.00005 0.00416 0.00403 0.00819 -0.12198 D28 -2.76156 -0.00002 0.00322 0.00383 0.00704 -2.75452 D29 -0.71489 -0.00004 0.00265 0.00345 0.00608 -0.70881 D30 1.43192 -0.00003 0.00331 0.00387 0.00716 1.43908 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.026986 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-2.566673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017189 -0.974425 0.009513 2 8 0 -2.236234 -3.227113 -0.039146 3 8 0 0.095719 -1.117126 -3.216888 4 8 0 2.089291 -3.393115 0.126441 5 6 0 -1.423226 -2.377831 -0.017943 6 6 0 0.069358 -1.037522 -2.046617 7 6 0 1.346823 -2.482619 0.079175 8 8 0 -0.066086 -1.015213 3.238640 9 6 0 -0.036293 -0.973044 2.066489 10 15 0 -1.754576 0.806420 -0.007461 11 15 0 1.920987 0.666853 -0.024815 12 17 0 -3.765253 0.208322 0.775588 13 17 0 -1.422951 2.632514 1.245675 14 17 0 -2.381471 1.752028 -1.934200 15 17 0 3.878882 -0.112104 -0.782982 16 17 0 1.735968 2.472672 -1.335628 17 17 0 2.617552 1.621972 1.872870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186673 0.000000 3 O 3.230510 4.470805 0.000000 4 O 3.187058 4.331876 4.509137 0.000000 5 C 2.011243 1.175888 3.758966 3.659157 0.000000 6 C 2.057760 3.760320 1.173271 3.788289 2.853025 7 C 2.011821 3.661498 3.780722 1.175797 2.773731 8 O 3.230458 4.510645 6.458360 4.470554 3.782048 9 C 2.057671 3.788702 5.286989 3.760138 2.870865 10 P 2.512140 4.062313 4.174211 5.694677 3.201462 11 P 2.513845 5.696110 4.086994 4.066270 4.522600 12 Cl 4.036413 3.847584 5.709972 6.904161 3.578124 13 Cl 4.075795 6.053711 6.023340 7.063762 5.167231 14 Cl 4.118876 5.329556 4.001724 7.120846 4.652527 15 Cl 4.035383 6.902986 4.609370 3.846390 5.816455 16 Cl 4.079961 7.067306 4.372209 6.055571 5.936681 17 Cl 4.120105 7.122406 6.306183 5.336682 5.991785 6 7 8 9 10 6 C 0.000000 7 C 2.870403 0.000000 8 O 5.287040 3.759231 0.000000 9 C 4.114968 2.853286 1.173288 0.000000 10 P 3.299244 4.521499 4.087361 3.228042 0.000000 11 P 3.228175 3.203069 4.174679 3.300569 3.678253 12 Cl 4.921505 5.818889 4.609501 4.119125 2.239132 13 Cl 5.151246 5.932702 4.372517 3.949253 2.239407 14 Cl 3.714941 5.990499 6.306894 5.378790 2.235955 15 Cl 4.118938 3.574070 5.705420 4.918261 5.760292 16 Cl 3.950261 5.167979 6.027991 5.156381 4.089538 17 Cl 5.378530 4.656153 4.002748 3.716785 4.828693 11 12 13 14 15 11 P 0.000000 12 Cl 5.760575 0.000000 13 Cl 4.081653 3.403537 0.000000 14 Cl 4.830580 3.411866 3.435931 0.000000 15 Cl 2.239407 7.807984 6.305379 6.632670 0.000000 16 Cl 2.239072 6.312523 4.082579 4.222668 3.402729 17 Cl 2.235769 6.628924 4.211916 6.284977 3.413433 16 17 16 Cl 0.000000 17 Cl 3.434434 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 -0.001324 1.043629 -0.000401 2 8 0 -2.166346 3.378542 0.125098 3 8 0 0.146071 1.136039 3.225422 4 8 0 2.158264 3.384107 -0.125635 5 6 0 -1.386689 2.499677 0.075666 6 6 0 0.093674 1.074620 2.054931 7 6 0 1.382892 2.501593 -0.076002 8 8 0 -0.146560 1.134777 -3.226305 9 6 0 -0.095312 1.074366 -2.055694 10 15 0 -1.838640 -0.669360 0.027689 11 15 0 1.839200 -0.668434 -0.027378 12 17 0 -3.840230 0.015352 -0.706148 13 17 0 -1.601210 -2.488100 -1.257127 14 17 0 -2.462868 -1.618811 1.953404 15 17 0 3.839763 0.025137 0.701767 16 17 0 1.611712 -2.485005 1.261716 17 17 0 2.461561 -1.621206 -1.951841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315834 0.1749355 0.1496618 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6264501599 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577067830 A.U. after 13 cycles Convg = 0.5312D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. 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 0.000253836 0.000102839 -0.000127656 2 8 0.000270648 0.000169984 -0.000085820 3 8 -0.000001828 0.000038756 0.000268332 4 8 -0.000079796 0.000221294 0.000046804 5 6 -0.000276429 -0.000209789 0.000203676 6 6 0.000014293 -0.000033304 -0.000239699 7 6 -0.000059339 -0.000271705 -0.000101361 8 8 -0.000004723 0.000005332 -0.000291900 9 6 -0.000032706 0.000020871 0.000276279 10 15 0.000230528 -0.000152331 -0.000065676 11 15 -0.000284536 -0.000263374 0.000086397 12 17 -0.000088051 -0.000059974 0.000069095 13 17 -0.000076803 0.000127298 -0.000025092 14 17 -0.000043066 0.000125898 0.000002026 15 17 0.000070384 -0.000028883 -0.000013032 16 17 0.000007573 0.000116544 -0.000022547 17 17 0.000100015 0.000090546 0.000020173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291900 RMS 0.000149310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000321451 RMS 0.000104974 Search for a local minimum. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 Trust test= 1.56D+00 RLast= 5.38D-02 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00022 0.00141 0.00235 0.00278 0.03431 Eigenvalues --- 0.03635 0.04464 0.04632 0.08971 0.09324 Eigenvalues --- 0.10074 0.10608 0.11260 0.11281 0.11311 Eigenvalues --- 0.11684 0.12063 0.12885 0.13694 0.13782 Eigenvalues --- 0.14024 0.14538 0.14849 0.15515 0.16502 Eigenvalues --- 0.17789 0.22146 0.23139 0.24094 0.24939 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.25005 0.25014 0.25019 0.25337 Eigenvalues --- 0.27151 1.07630 1.08303 1.08805 1.17641 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.40816539D-06. Quartic linear search produced a step of 1.61839. Iteration 1 RMS(Cart)= 0.00906033 RMS(Int)= 0.00021445 Iteration 2 RMS(Cart)= 0.00007504 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80070 0.00003 0.00000 0.00039 0.00038 3.80108 R2 3.88860 -0.00003 -0.00015 0.00004 -0.00011 3.88849 R3 3.80179 -0.00006 -0.00042 0.00002 -0.00040 3.80139 R4 3.88843 -0.00001 0.00000 0.00006 0.00006 3.88850 R5 4.74726 0.00001 0.00079 -0.00044 0.00035 4.74761 R6 4.75048 -0.00014 -0.00045 -0.00150 -0.00195 4.74853 R7 2.22211 -0.00031 -0.00011 -0.00016 -0.00027 2.22184 R8 2.21716 -0.00027 -0.00005 -0.00013 -0.00018 2.21698 R9 2.22193 -0.00022 0.00000 -0.00012 -0.00012 2.22181 R10 2.21719 -0.00029 -0.00010 -0.00013 -0.00023 2.21696 R11 4.23135 0.00012 0.00167 -0.00006 0.00161 4.23296 R12 4.23187 0.00008 0.00033 0.00020 0.00053 4.23239 R13 4.22534 0.00006 0.00017 0.00022 0.00040 4.22574 R14 4.23187 0.00008 0.00052 0.00023 0.00075 4.23261 R15 4.23123 0.00011 0.00084 0.00020 0.00104 4.23228 R16 4.22499 0.00009 0.00056 0.00024 0.00080 4.22579 A1 1.55392 0.00001 -0.00101 0.00007 -0.00096 1.55295 A2 1.52148 -0.00011 -0.00042 -0.00016 -0.00049 1.52099 A3 1.56630 -0.00001 0.00081 0.00005 0.00088 1.56718 A4 1.56025 0.00001 0.00038 -0.00005 0.00034 1.56058 A5 3.07485 -0.00005 -0.00161 0.00012 -0.00151 3.07334 A6 1.56565 0.00001 0.00103 0.00014 0.00119 1.56685 A7 1.60367 0.00003 0.00165 0.00002 0.00169 1.60536 A8 1.55797 -0.00004 -0.00198 0.00008 -0.00193 1.55604 A9 1.55386 0.00001 -0.00089 0.00001 -0.00090 1.55296 A10 3.07519 -0.00011 -0.00119 -0.00025 -0.00146 3.07373 A11 1.56020 0.00007 0.00008 0.00023 0.00032 1.56052 A12 1.55874 -0.00006 -0.00181 -0.00016 -0.00199 1.55675 A13 1.60370 0.00003 0.00218 -0.00018 0.00203 1.60573 A14 1.64206 0.00003 0.00011 -0.00002 0.00000 1.64206 A15 2.02818 -0.00019 -0.00372 0.00029 -0.00344 2.02475 A16 2.05990 0.00027 0.00173 0.00015 0.00188 2.06178 A17 2.09828 0.00021 0.00212 0.00043 0.00255 2.10083 A18 1.72652 -0.00005 -0.00035 -0.00012 -0.00048 1.72605 A19 1.73407 0.00000 0.00075 -0.00021 0.00055 1.73462 A20 1.75062 -0.00032 -0.00076 -0.00074 -0.00152 1.74911 A21 2.02600 -0.00006 -0.00270 0.00046 -0.00224 2.02376 A22 2.06233 0.00004 0.00083 -0.00023 0.00060 2.06293 A23 2.09818 0.00025 0.00126 0.00082 0.00208 2.10026 A24 1.72600 0.00001 0.00005 -0.00004 0.00001 1.72601 A25 1.73510 -0.00011 0.00084 -0.00069 0.00015 1.73525 A26 1.74986 -0.00019 -0.00026 -0.00059 -0.00085 1.74901 A27 3.17638 0.00017 0.00041 0.00056 0.00098 3.17736 A28 3.16562 -0.00002 -0.00009 -0.00019 -0.00028 3.16534 A29 3.18009 -0.00017 -0.00013 -0.00077 -0.00091 3.17919 A30 3.16473 0.00003 0.00013 0.00001 0.00014 3.16487 A31 3.12054 0.00003 0.00016 0.00014 0.00031 3.12085 A32 3.13554 -0.00016 -0.00253 -0.00017 -0.00271 3.13283 A33 3.17955 -0.00003 0.00036 -0.00018 0.00017 3.17972 A34 3.13493 -0.00010 -0.00282 0.00017 -0.00265 3.13228 A35 3.17927 -0.00001 0.00062 -0.00019 0.00043 3.17970 D1 0.41759 0.00001 0.00344 -0.00029 0.00317 0.42077 D2 2.46390 -0.00001 0.00120 -0.00009 0.00113 2.46504 D3 -1.67265 0.00000 0.00397 -0.00064 0.00336 -1.66929 D4 1.97115 0.00002 0.00242 -0.00022 0.00221 1.97336 D5 -2.26573 0.00001 0.00019 -0.00002 0.00016 -2.26556 D6 -0.11909 0.00001 0.00296 -0.00057 0.00239 -0.11670 D7 -0.02970 0.00001 -0.03400 -0.00099 -0.03499 -0.06469 D8 2.01661 0.00000 -0.03623 -0.00080 -0.03703 1.97958 D9 -2.11994 0.00000 -0.03346 -0.00135 -0.03481 -2.15474 D10 -1.14883 0.00002 0.00262 -0.00034 0.00228 -1.14655 D11 0.89748 0.00000 0.00038 -0.00014 0.00024 0.89772 D12 3.04412 0.00001 0.00315 -0.00069 0.00246 3.04657 D13 -2.75175 -0.00001 0.00056 -0.00014 0.00039 -2.75137 D14 -0.70545 -0.00002 -0.00168 0.00006 -0.00165 -0.70710 D15 1.44119 -0.00002 0.00109 -0.00050 0.00057 1.44176 D16 -0.04206 0.00001 -0.02537 0.00115 -0.02422 -0.06627 D17 2.00366 0.00000 -0.02691 0.00130 -0.02561 1.97805 D18 -2.13164 0.00001 -0.02516 0.00099 -0.02417 -2.15581 D19 -1.15168 0.00000 0.01290 -0.00042 0.01248 -1.13920 D20 0.89403 0.00000 0.01136 -0.00027 0.01109 0.90512 D21 3.04192 0.00001 0.01311 -0.00057 0.01253 3.05445 D22 0.41410 0.00002 0.01395 -0.00028 0.01369 0.42780 D23 2.45982 0.00001 0.01241 -0.00013 0.01230 2.47212 D24 -1.67548 0.00002 0.01416 -0.00044 0.01374 -1.66174 D25 1.96761 0.00003 0.01304 -0.00027 0.01278 1.98039 D26 -2.26986 0.00003 0.01150 -0.00011 0.01139 -2.25848 D27 -0.12198 0.00003 0.01325 -0.00042 0.01283 -0.10915 D28 -2.75452 -0.00003 0.01139 -0.00044 0.01092 -2.74360 D29 -0.70881 -0.00003 0.00984 -0.00029 0.00953 -0.69928 D30 1.43908 -0.00002 0.01159 -0.00060 0.01097 1.45005 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.041825 0.001800 NO RMS Displacement 0.009064 0.001200 NO Predicted change in Energy=-2.378358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017577 -0.973890 0.010095 2 8 0 -2.234578 -3.227677 -0.047262 3 8 0 0.103268 -1.119400 -3.215847 4 8 0 2.088881 -3.392244 0.140282 5 6 0 -1.422721 -2.377622 -0.021349 6 6 0 0.074518 -1.038868 -2.045792 7 6 0 1.346207 -2.482352 0.086615 8 8 0 -0.073984 -1.011553 3.238938 9 6 0 -0.041237 -0.970289 2.066955 10 15 0 -1.753952 0.807437 -0.008375 11 15 0 1.920934 0.666280 -0.026144 12 17 0 -3.762524 0.203439 0.777976 13 17 0 -1.426899 2.635027 1.244279 14 17 0 -2.385499 1.753856 -1.933440 15 17 0 3.871200 -0.112426 -0.805114 16 17 0 1.729398 2.481146 -1.324409 17 17 0 2.635089 1.609804 1.871301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186698 0.000000 3 O 3.230359 4.466574 0.000000 4 O 3.186799 4.330652 4.513544 0.000000 5 C 2.011445 1.175745 3.757204 3.658815 0.000000 6 C 2.057701 3.757251 1.173176 3.791432 2.851729 7 C 2.011609 3.659980 3.782696 1.175733 2.773011 8 O 3.230361 4.514253 6.458119 4.466245 3.783478 9 C 2.057704 3.791630 5.286881 3.757038 2.872299 10 P 2.512325 4.063823 4.177300 5.694451 3.202262 11 P 2.512815 5.694878 4.082495 4.065406 4.521659 12 Cl 4.032978 3.845543 5.713570 6.897430 3.574281 13 Cl 4.078480 6.057369 6.027425 7.064525 5.169960 14 Cl 4.122220 5.328801 4.011749 7.127604 4.653187 15 Cl 4.032009 6.896351 4.585078 3.850668 5.811283 16 Cl 4.080258 7.066461 4.380156 6.063931 5.936451 17 Cl 4.122005 7.127114 6.303788 5.321207 5.995624 6 7 8 9 10 6 C 0.000000 7 C 2.871932 0.000000 8 O 5.286886 3.757304 0.000000 9 C 4.114947 2.851856 1.173166 0.000000 10 P 3.302000 4.521362 4.083633 3.225011 0.000000 11 P 3.224245 3.202641 4.177988 3.302959 3.677639 12 Cl 4.923402 5.812968 4.597594 4.109390 2.239984 13 Cl 5.155223 5.934464 4.371109 3.949070 2.239686 14 Cl 3.723388 5.995974 6.304291 5.377703 2.236165 15 Cl 4.100289 3.575936 5.720775 4.928679 5.755282 16 Cl 3.955947 5.174373 6.022896 5.152563 4.082520 17 Cl 5.377322 4.646725 4.010115 3.722617 4.841555 11 12 13 14 15 11 P 0.000000 12 Cl 5.758692 0.000000 13 Cl 4.086309 3.403704 0.000000 14 Cl 4.833835 3.413469 3.434133 0.000000 15 Cl 2.239803 7.802544 6.310179 6.625889 0.000000 16 Cl 2.239624 6.306281 4.072351 4.222824 3.403469 17 Cl 2.236191 6.640984 4.236034 6.301040 3.414270 16 17 16 Cl 0.000000 17 Cl 3.433959 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 0.000198 1.042994 0.000063 2 8 0 2.161869 3.380270 -0.139111 3 8 0 -0.157337 1.133551 -3.225181 4 8 0 -2.159952 3.381926 0.137322 5 6 0 1.384191 2.500235 -0.083136 6 6 0 -0.101454 1.072885 -2.054909 7 6 0 -1.383912 2.500436 0.081770 8 8 0 0.156573 1.135724 3.225303 9 6 0 0.101367 1.074514 2.055037 10 15 0 1.838523 -0.669168 -0.028843 11 15 0 -1.838661 -0.669316 0.028984 12 17 0 3.837977 0.023882 0.705592 13 17 0 1.608194 -2.487707 1.258037 14 17 0 2.466495 -1.621315 -1.952252 15 17 0 -3.833175 0.021498 -0.720287 16 17 0 -1.603817 -2.496015 -1.245354 17 17 0 -2.476652 -1.609090 1.955208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315510 0.1749118 0.1496149 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6092265546 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.577070493 A.U. after 19 cycles Convg = 0.9376D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12082. 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 0.000107996 0.000240808 -0.000109588 2 8 0.000101666 0.000045560 -0.000022689 3 8 0.000003081 0.000036538 0.000086265 4 8 -0.000018786 0.000092483 -0.000011486 5 6 -0.000107430 -0.000091643 0.000120896 6 6 -0.000018140 -0.000040529 -0.000089454 7 6 -0.000033153 -0.000153059 -0.000033877 8 8 -0.000012159 0.000022441 -0.000085293 9 6 0.000019301 -0.000016145 0.000088943 10 15 -0.000005481 -0.000118029 -0.000018867 11 15 -0.000096488 -0.000132161 0.000084411 12 17 0.000012724 0.000021002 -0.000009881 13 17 -0.000009954 0.000015929 -0.000017028 14 17 -0.000017591 0.000025753 0.000010933 15 17 0.000018731 0.000016285 0.000014828 16 17 0.000015863 0.000009472 0.000013880 17 17 0.000039822 0.000025295 -0.000021993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240808 RMS 0.000070547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106929 RMS 0.000037704 Search for a local minimum. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 Trust test= 1.12D+00 RLast= 8.67D-02 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00020 0.00142 0.00235 0.00282 0.03434 Eigenvalues --- 0.03622 0.04466 0.04645 0.08472 0.09223 Eigenvalues --- 0.10066 0.10618 0.11240 0.11281 0.11307 Eigenvalues --- 0.11676 0.11866 0.12841 0.13173 0.13709 Eigenvalues --- 0.13984 0.14574 0.14836 0.15462 0.16100 Eigenvalues --- 0.17749 0.21671 0.22960 0.24065 0.24658 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 0.25005 0.25014 0.25020 0.25330 Eigenvalues --- 0.25820 1.07595 1.08281 1.08807 1.14156 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80047023D-06. Quartic linear search produced a step of -0.10330. Iteration 1 RMS(Cart)= 0.00353477 RMS(Int)= 0.00001977 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80108 0.00003 -0.00004 0.00027 0.00023 3.80131 R2 3.88849 0.00000 0.00001 0.00001 0.00002 3.88851 R3 3.80139 0.00001 0.00004 0.00000 0.00004 3.80143 R4 3.88850 0.00000 -0.00001 0.00004 0.00004 3.88853 R5 4.74761 -0.00002 -0.00004 -0.00011 -0.00015 4.74746 R6 4.74853 -0.00007 0.00020 -0.00093 -0.00073 4.74780 R7 2.22184 -0.00010 0.00003 -0.00011 -0.00008 2.22175 R8 2.21698 -0.00009 0.00002 -0.00009 -0.00007 2.21691 R9 2.22181 -0.00008 0.00001 -0.00008 -0.00007 2.22175 R10 2.21696 -0.00009 0.00002 -0.00009 -0.00007 2.21690 R11 4.23296 -0.00002 -0.00017 0.00021 0.00005 4.23300 R12 4.23239 0.00000 -0.00005 0.00021 0.00016 4.23255 R13 4.22574 0.00001 -0.00004 0.00005 0.00001 4.22575 R14 4.23261 0.00001 -0.00008 0.00024 0.00016 4.23277 R15 4.23228 0.00000 -0.00011 0.00032 0.00021 4.23249 R16 4.22579 0.00001 -0.00008 0.00012 0.00004 4.22582 A1 1.55295 -0.00001 0.00010 0.00102 0.00112 1.55407 A2 1.52099 -0.00002 0.00005 -0.00078 -0.00071 1.52027 A3 1.56718 0.00001 -0.00009 -0.00088 -0.00097 1.56621 A4 1.56058 -0.00002 -0.00003 -0.00012 -0.00015 1.56043 A5 3.07334 -0.00002 0.00016 0.00031 0.00045 3.07379 A6 1.56685 0.00002 -0.00012 -0.00089 -0.00102 1.56583 A7 1.60536 0.00000 -0.00017 -0.00094 -0.00112 1.60425 A8 1.55604 0.00000 0.00020 0.00081 0.00101 1.55705 A9 1.55296 0.00000 0.00009 0.00111 0.00121 1.55417 A10 3.07373 -0.00005 0.00015 0.00008 0.00021 3.07394 A11 1.56052 0.00001 -0.00003 0.00011 0.00008 1.56060 A12 1.55675 -0.00002 0.00021 0.00071 0.00092 1.55767 A13 1.60573 0.00000 -0.00021 -0.00095 -0.00116 1.60457 A14 1.64206 0.00004 0.00000 0.00067 0.00066 1.64272 A15 2.02475 0.00002 0.00035 -0.00047 -0.00012 2.02463 A16 2.06178 0.00003 -0.00019 0.00113 0.00094 2.06272 A17 2.10083 0.00006 -0.00026 0.00001 -0.00025 2.10058 A18 1.72605 -0.00003 0.00005 -0.00016 -0.00011 1.72593 A19 1.73462 -0.00005 -0.00006 -0.00003 -0.00009 1.73453 A20 1.74911 -0.00006 0.00016 -0.00065 -0.00050 1.74861 A21 2.02376 0.00003 0.00023 0.00023 0.00046 2.02422 A22 2.06293 0.00002 -0.00006 0.00021 0.00015 2.06308 A23 2.10026 0.00011 -0.00022 0.00031 0.00009 2.10035 A24 1.72601 -0.00003 0.00000 -0.00007 -0.00007 1.72594 A25 1.73525 -0.00009 -0.00002 -0.00040 -0.00042 1.73484 A26 1.74901 -0.00008 0.00009 -0.00046 -0.00038 1.74863 A27 3.17736 0.00009 -0.00010 0.00069 0.00059 3.17795 A28 3.16534 -0.00004 0.00003 0.00001 0.00003 3.16538 A29 3.17919 -0.00010 0.00009 -0.00038 -0.00029 3.17890 A30 3.16487 0.00000 -0.00001 0.00017 0.00016 3.16503 A31 3.12085 0.00002 -0.00003 0.00023 0.00020 3.12105 A32 3.13283 -0.00004 0.00028 0.00038 0.00066 3.13349 A33 3.17972 -0.00004 -0.00002 -0.00050 -0.00052 3.17920 A34 3.13228 0.00001 0.00027 0.00081 0.00108 3.13336 A35 3.17970 -0.00004 -0.00004 -0.00042 -0.00047 3.17923 D1 0.42077 0.00001 -0.00033 0.00095 0.00062 0.42139 D2 2.46504 0.00001 -0.00012 0.00125 0.00113 2.46617 D3 -1.66929 0.00000 -0.00035 0.00144 0.00109 -1.66820 D4 1.97336 0.00000 -0.00023 0.00197 0.00174 1.97510 D5 -2.26556 0.00001 -0.00002 0.00227 0.00226 -2.26331 D6 -0.11670 0.00000 -0.00025 0.00246 0.00221 -0.11449 D7 -0.06469 0.00001 0.00361 0.03157 0.03519 -0.02950 D8 1.97958 0.00001 0.00383 0.03187 0.03570 2.01528 D9 -2.15474 0.00000 0.00360 0.03206 0.03566 -2.11909 D10 -1.14655 -0.00001 -0.00024 0.00183 0.00160 -1.14495 D11 0.89772 0.00000 -0.00002 0.00213 0.00211 0.89982 D12 3.04657 -0.00001 -0.00025 0.00232 0.00207 3.04864 D13 -2.75137 0.00000 -0.00004 0.00274 0.00270 -2.74867 D14 -0.70710 0.00001 0.00017 0.00304 0.00321 -0.70389 D15 1.44176 -0.00001 -0.00006 0.00323 0.00317 1.44493 D16 -0.06627 0.00001 0.00250 0.02621 0.02871 -0.03756 D17 1.97805 0.00001 0.00265 0.02649 0.02913 2.00718 D18 -2.15581 0.00001 0.00250 0.02630 0.02880 -2.12701 D19 -1.13920 -0.00001 -0.00129 -0.00186 -0.00315 -1.14235 D20 0.90512 -0.00001 -0.00115 -0.00159 -0.00273 0.90239 D21 3.05445 -0.00001 -0.00129 -0.00177 -0.00306 3.05138 D22 0.42780 0.00000 -0.00141 -0.00276 -0.00418 0.42362 D23 2.47212 0.00001 -0.00127 -0.00249 -0.00376 2.46836 D24 -1.66174 0.00001 -0.00142 -0.00267 -0.00409 -1.66583 D25 1.98039 0.00000 -0.00132 -0.00164 -0.00296 1.97743 D26 -2.25848 0.00001 -0.00118 -0.00136 -0.00254 -2.26102 D27 -0.10915 0.00001 -0.00133 -0.00155 -0.00287 -0.11202 D28 -2.74360 -0.00002 -0.00113 -0.00097 -0.00210 -2.74570 D29 -0.69928 -0.00001 -0.00098 -0.00070 -0.00168 -0.70096 D30 1.45005 -0.00001 -0.00113 -0.00088 -0.00201 1.44804 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.013680 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-9.199967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017664 -0.973467 0.009861 2 8 0 -2.233861 -3.228084 -0.043015 3 8 0 0.101513 -1.116887 -3.216202 4 8 0 2.088115 -3.392915 0.133043 5 6 0 -1.422597 -2.377466 -0.019138 6 6 0 0.073215 -1.037297 -2.046110 7 6 0 1.345600 -2.482753 0.082597 8 8 0 -0.072209 -1.011964 3.238731 9 6 0 -0.039815 -0.970514 2.066780 10 15 0 -1.754279 0.807330 -0.009216 11 15 0 1.921387 0.665733 -0.024157 12 17 0 -3.761736 0.203738 0.780358 13 17 0 -1.427637 2.638127 1.239005 14 17 0 -2.388521 1.749803 -1.935336 15 17 0 3.873557 -0.113669 -0.797885 16 17 0 1.733244 2.479769 -1.324270 17 17 0 2.632037 1.611185 1.873665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186763 0.000000 3 O 3.230338 4.469926 0.000000 4 O 3.186796 4.328699 4.510469 0.000000 5 C 2.011567 1.175700 3.759413 3.657785 0.000000 6 C 2.057712 3.759593 1.173137 3.789125 2.853441 7 C 2.011629 3.658393 3.780928 1.175698 2.772066 8 O 3.230349 4.511516 6.458123 4.470036 3.781779 9 C 2.057724 3.789682 5.286899 3.759713 2.871002 10 P 2.512247 4.063952 4.175085 5.694408 3.202036 11 P 2.512428 5.694581 4.083972 4.065112 4.521428 12 Cl 4.032783 3.845745 5.713251 6.897513 3.573987 13 Cl 4.079620 6.058548 6.023894 7.068035 5.170988 14 Cl 4.121859 5.327679 4.007343 7.125027 4.651793 15 Cl 4.032322 6.897099 4.591625 3.848102 5.812097 16 Cl 4.080191 7.068177 4.379257 6.061196 5.937628 17 Cl 4.121788 7.125248 6.304972 5.326033 5.994339 6 7 8 9 10 6 C 0.000000 7 C 2.870488 0.000000 8 O 5.286902 3.759599 0.000000 9 C 4.114985 2.853633 1.173131 0.000000 10 P 3.300200 4.521319 4.085137 3.226434 0.000000 11 P 3.225576 3.202482 4.175588 3.300854 3.678422 12 Cl 4.923001 5.812830 4.597188 4.109313 2.240008 13 Cl 5.152987 5.937300 4.377128 3.953929 2.239770 14 Cl 3.720261 5.994184 6.305841 5.378985 2.236171 15 Cl 4.105332 3.574685 5.715792 4.924933 5.756976 16 Cl 3.955565 5.172636 6.022693 5.152418 4.085246 17 Cl 5.378351 4.650072 4.007152 3.720384 4.840578 11 12 13 14 15 11 P 0.000000 12 Cl 5.758348 0.000000 13 Cl 4.086793 3.403619 0.000000 14 Cl 4.837677 3.413361 3.433491 0.000000 15 Cl 2.239886 7.803160 6.310623 6.631737 0.000000 16 Cl 2.239735 6.309087 4.072668 4.230272 3.403518 17 Cl 2.236209 6.637512 4.235370 6.303468 3.413747 16 17 16 Cl 0.000000 17 Cl 3.433519 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 0.000028 1.042521 0.000185 2 8 0 2.160972 3.380991 -0.131479 3 8 0 -0.152957 1.132779 -3.225266 4 8 0 -2.159829 3.382150 0.129898 5 6 0 1.383923 2.500267 -0.078655 6 6 0 -0.098513 1.072413 -2.054949 7 6 0 -1.383728 2.500553 0.077735 8 8 0 0.152033 1.134300 3.225651 9 6 0 0.098152 1.073543 2.055334 10 15 0 1.838953 -0.668881 -0.028759 11 15 0 -1.839017 -0.669024 0.028891 12 17 0 3.836690 0.023603 0.710936 13 17 0 1.608225 -2.491395 1.252558 14 17 0 2.471127 -1.615889 -1.953335 15 17 0 -3.834822 0.022669 -0.716372 16 17 0 -1.606381 -2.494338 -1.248028 17 17 0 -2.474896 -1.611694 1.954420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315782 0.1748713 0.1495824 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6016953847 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071677 A.U. after 13 cycles Convg = 0.3794D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. 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 0.000041132 0.000118835 -0.000083568 2 8 0.000046532 0.000009085 -0.000014703 3 8 0.000002008 0.000023793 0.000029456 4 8 -0.000011320 0.000037552 -0.000003239 5 6 -0.000049172 -0.000030947 0.000044505 6 6 -0.000015962 -0.000022347 -0.000033626 7 6 -0.000008811 -0.000064153 0.000015158 8 8 -0.000007451 0.000016104 -0.000027193 9 6 0.000014713 -0.000007381 0.000030419 10 15 -0.000016251 -0.000056422 0.000017220 11 15 -0.000031587 -0.000066289 0.000034094 12 17 0.000015281 0.000012352 -0.000010411 13 17 0.000003172 0.000002129 -0.000006069 14 17 -0.000005882 0.000007461 0.000007261 15 17 0.000005724 0.000011567 0.000009454 16 17 0.000000867 -0.000000740 0.000006951 17 17 0.000017007 0.000009400 -0.000015707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118835 RMS 0.000032564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060434 RMS 0.000019747 Search for a local minimum. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 Trust test= 1.29D+00 RLast= 8.04D-02 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00019 0.00143 0.00235 0.00280 0.03425 Eigenvalues --- 0.03634 0.04456 0.04641 0.07745 0.09159 Eigenvalues --- 0.10029 0.10611 0.11228 0.11281 0.11304 Eigenvalues --- 0.11638 0.11760 0.12855 0.12988 0.13707 Eigenvalues --- 0.13997 0.14671 0.14814 0.15386 0.15884 Eigenvalues --- 0.17781 0.21687 0.22797 0.23900 0.24182 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 0.25006 0.25022 0.25102 0.25137 Eigenvalues --- 0.25660 1.07594 1.08235 1.08807 1.13239 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51986847D-07. Quartic linear search produced a step of 0.25348. Iteration 1 RMS(Cart)= 0.00076352 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80131 0.00002 0.00006 0.00011 0.00017 3.80149 R2 3.88851 0.00000 0.00001 0.00002 0.00003 3.88854 R3 3.80143 0.00001 0.00001 0.00003 0.00004 3.80146 R4 3.88853 0.00000 0.00001 0.00002 0.00003 3.88856 R5 4.74746 -0.00002 -0.00004 -0.00023 -0.00027 4.74719 R6 4.74780 -0.00004 -0.00019 -0.00047 -0.00065 4.74715 R7 2.22175 -0.00004 -0.00002 -0.00004 -0.00006 2.22169 R8 2.21691 -0.00003 -0.00002 -0.00003 -0.00005 2.21686 R9 2.22175 -0.00004 -0.00002 -0.00003 -0.00005 2.22170 R10 2.21690 -0.00003 -0.00002 -0.00003 -0.00004 2.21685 R11 4.23300 -0.00002 0.00001 -0.00008 -0.00006 4.23294 R12 4.23255 0.00000 0.00004 0.00004 0.00008 4.23264 R13 4.22575 0.00000 0.00000 0.00004 0.00005 4.22580 R14 4.23277 0.00000 0.00004 0.00004 0.00008 4.23285 R15 4.23249 0.00000 0.00005 0.00004 0.00009 4.23258 R16 4.22582 0.00000 0.00001 0.00003 0.00004 4.22587 A1 1.55407 -0.00001 0.00028 -0.00007 0.00021 1.55428 A2 1.52027 -0.00003 -0.00018 -0.00015 -0.00033 1.51995 A3 1.56621 0.00002 -0.00025 0.00019 -0.00006 1.56615 A4 1.56043 -0.00001 -0.00004 0.00002 -0.00002 1.56041 A5 3.07379 -0.00003 0.00011 -0.00018 -0.00007 3.07371 A6 1.56583 0.00002 -0.00026 0.00024 -0.00002 1.56581 A7 1.60425 0.00000 -0.00028 0.00010 -0.00018 1.60406 A8 1.55705 0.00000 0.00026 -0.00011 0.00015 1.55720 A9 1.55417 0.00000 0.00031 -0.00011 0.00020 1.55437 A10 3.07394 -0.00004 0.00005 -0.00027 -0.00023 3.07371 A11 1.56060 0.00001 0.00002 0.00005 0.00007 1.56067 A12 1.55767 -0.00002 0.00023 -0.00023 0.00000 1.55767 A13 1.60457 -0.00001 -0.00029 -0.00001 -0.00030 1.60427 A14 1.64272 0.00003 0.00017 0.00011 0.00027 1.64298 A15 2.02463 0.00002 -0.00003 0.00000 -0.00003 2.02460 A16 2.06272 -0.00001 0.00024 -0.00006 0.00018 2.06289 A17 2.10058 0.00002 -0.00006 0.00019 0.00013 2.10071 A18 1.72593 0.00000 -0.00003 0.00002 -0.00001 1.72592 A19 1.73453 -0.00002 -0.00002 -0.00003 -0.00006 1.73447 A20 1.74861 -0.00001 -0.00013 -0.00015 -0.00027 1.74834 A21 2.02422 0.00003 0.00012 0.00008 0.00020 2.02441 A22 2.06308 -0.00001 0.00004 -0.00014 -0.00010 2.06298 A23 2.10035 0.00005 0.00002 0.00030 0.00033 2.10068 A24 1.72594 -0.00001 -0.00002 0.00001 -0.00001 1.72594 A25 1.73484 -0.00005 -0.00011 -0.00017 -0.00027 1.73457 A26 1.74863 -0.00003 -0.00010 -0.00015 -0.00025 1.74838 A27 3.17795 0.00006 0.00015 0.00027 0.00042 3.17837 A28 3.16538 -0.00003 0.00001 -0.00013 -0.00013 3.16525 A29 3.17890 -0.00003 -0.00007 -0.00016 -0.00024 3.17866 A30 3.16503 -0.00001 0.00004 -0.00004 0.00000 3.16503 A31 3.12105 0.00002 0.00005 0.00013 0.00018 3.12123 A32 3.13349 -0.00003 0.00017 -0.00023 -0.00007 3.13342 A33 3.17920 -0.00003 -0.00013 -0.00010 -0.00023 3.17897 A34 3.13336 0.00000 0.00027 -0.00012 0.00015 3.13351 A35 3.17923 -0.00003 -0.00012 -0.00009 -0.00021 3.17903 D1 0.42139 0.00001 0.00016 0.00012 0.00027 0.42166 D2 2.46617 0.00001 0.00029 0.00009 0.00038 2.46654 D3 -1.66820 0.00001 0.00028 -0.00001 0.00027 -1.66793 D4 1.97510 0.00000 0.00044 0.00005 0.00049 1.97559 D5 -2.26331 0.00001 0.00057 0.00002 0.00059 -2.26271 D6 -0.11449 0.00000 0.00056 -0.00008 0.00048 -0.11400 D7 -0.02950 0.00000 0.00892 -0.00363 0.00529 -0.02421 D8 2.01528 0.00000 0.00905 -0.00366 0.00539 2.02067 D9 -2.11909 0.00000 0.00904 -0.00375 0.00528 -2.11381 D10 -1.14495 -0.00001 0.00040 -0.00008 0.00033 -1.14462 D11 0.89982 0.00000 0.00053 -0.00010 0.00043 0.90026 D12 3.04864 -0.00001 0.00052 -0.00020 0.00032 3.04897 D13 -2.74867 0.00000 0.00068 -0.00005 0.00063 -2.74803 D14 -0.70389 0.00000 0.00081 -0.00008 0.00074 -0.70315 D15 1.44493 0.00000 0.00080 -0.00018 0.00063 1.44556 D16 -0.03756 0.00000 0.00728 -0.00161 0.00567 -0.03189 D17 2.00718 0.00000 0.00738 -0.00164 0.00574 2.01293 D18 -2.12701 0.00000 0.00730 -0.00171 0.00559 -2.12142 D19 -1.14235 -0.00001 -0.00080 -0.00003 -0.00083 -1.14318 D20 0.90239 -0.00001 -0.00069 -0.00007 -0.00076 0.90163 D21 3.05138 -0.00001 -0.00078 -0.00014 -0.00091 3.05047 D22 0.42362 0.00001 -0.00106 0.00021 -0.00085 0.42277 D23 2.46836 0.00001 -0.00095 0.00018 -0.00078 2.46758 D24 -1.66583 0.00001 -0.00104 0.00010 -0.00093 -1.66677 D25 1.97743 0.00001 -0.00075 0.00010 -0.00065 1.97678 D26 -2.26102 0.00001 -0.00064 0.00007 -0.00057 -2.26159 D27 -0.11202 0.00000 -0.00073 0.00000 -0.00073 -0.11275 D28 -2.74570 -0.00001 -0.00053 -0.00012 -0.00065 -2.74635 D29 -0.70096 -0.00001 -0.00043 -0.00016 -0.00058 -0.70154 D30 1.44804 -0.00001 -0.00051 -0.00023 -0.00074 1.44730 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003381 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-1.351948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017688 -0.973328 0.009734 2 8 0 -2.233350 -3.228510 -0.042709 3 8 0 0.101234 -1.115861 -3.216372 4 8 0 2.087788 -3.393122 0.132018 5 6 0 -1.422531 -2.377508 -0.018959 6 6 0 0.073025 -1.036749 -2.046270 7 6 0 1.345285 -2.482961 0.081996 8 8 0 -0.072007 -1.011564 3.238608 9 6 0 -0.039598 -0.970295 2.066673 10 15 0 -1.754338 0.807186 -0.009261 11 15 0 1.921420 0.665344 -0.023762 12 17 0 -3.761426 0.203564 0.781131 13 17 0 -1.427722 2.638633 1.238092 14 17 0 -2.389484 1.749242 -1.935317 15 17 0 3.874119 -0.114234 -0.796096 16 17 0 1.734003 2.479022 -1.324563 17 17 0 2.631573 1.611812 1.873767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186811 0.000000 3 O 3.230334 4.470538 0.000000 4 O 3.186796 4.327801 4.510436 0.000000 5 C 2.011659 1.175668 3.759929 3.657404 0.000000 6 C 2.057726 3.759978 1.173113 3.789024 2.853823 7 C 2.011647 3.657597 3.780986 1.175673 2.771663 8 O 3.230346 4.511462 6.458147 4.470730 3.781727 9 C 2.057739 3.789667 5.286927 3.760153 2.870995 10 P 2.512104 4.064162 4.174544 5.694250 3.201947 11 P 2.512083 5.694257 4.083935 4.064860 4.521169 12 Cl 4.032596 3.846149 5.713235 6.897159 3.573865 13 Cl 4.079747 6.059113 6.022971 7.068541 5.171255 14 Cl 4.121904 5.327698 4.006693 7.124868 4.651612 15 Cl 4.032303 6.896918 4.593001 3.847529 5.812129 16 Cl 4.079805 7.068165 4.378134 6.060434 5.937524 17 Cl 4.121889 7.125242 6.304945 5.327171 5.994401 6 7 8 9 10 6 C 0.000000 7 C 2.870486 0.000000 8 O 5.286927 3.760043 0.000000 9 C 4.115022 2.853945 1.173109 0.000000 10 P 3.299811 4.521178 4.084941 3.226341 0.000000 11 P 3.225558 3.202333 4.174784 3.300125 3.678522 12 Cl 4.922965 5.812461 4.596471 4.108840 2.239974 13 Cl 5.152447 5.937747 4.377667 3.954465 2.239814 14 Cl 3.719947 5.994130 6.305732 5.379013 2.236196 15 Cl 4.106372 3.574481 5.714538 4.923969 5.757400 16 Cl 3.954789 5.172116 6.022325 5.152081 4.085778 17 Cl 5.378451 4.651037 4.006774 3.720168 4.840396 11 12 13 14 15 11 P 0.000000 12 Cl 5.758110 0.000000 13 Cl 4.086917 3.403609 0.000000 14 Cl 4.838675 3.413274 3.433152 0.000000 15 Cl 2.239928 7.803217 6.310761 6.633483 0.000000 16 Cl 2.239785 6.309628 4.072982 4.231872 3.403579 17 Cl 2.236232 6.636826 4.235129 6.303890 3.413403 16 17 16 Cl 0.000000 17 Cl 3.433220 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 -0.000059 1.042343 0.000190 2 8 0 2.160237 3.381543 -0.130324 3 8 0 -0.152264 1.132285 -3.225303 4 8 0 -2.159781 3.382140 0.129108 5 6 0 1.383701 2.500385 -0.077894 6 6 0 -0.098085 1.072191 -2.054983 7 6 0 -1.383613 2.500614 0.077320 8 8 0 0.151323 1.133293 3.225705 9 6 0 0.097589 1.072921 2.055384 10 15 0 1.839068 -0.668635 -0.028726 11 15 0 -1.839004 -0.668803 0.028851 12 17 0 3.836298 0.023889 0.712195 13 17 0 1.608325 -2.492054 1.251378 14 17 0 2.472465 -1.614804 -1.953341 15 17 0 -3.835262 0.023056 -0.715165 16 17 0 -1.606811 -2.493556 -1.249038 17 17 0 -2.474553 -1.612861 1.953836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315955 0.1748657 0.1495777 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6104268837 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071857 A.U. after 11 cycles Convg = 0.7956D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. 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 -0.000001417 0.000051345 -0.000052786 2 8 0.000005637 -0.000014327 -0.000007174 3 8 0.000003016 0.000016469 -0.000006810 4 8 -0.000000757 -0.000003522 0.000000763 5 6 -0.000002818 0.000003058 0.000019274 6 6 -0.000015949 -0.000015677 0.000003376 7 6 0.000001594 -0.000005902 0.000014223 8 8 -0.000004518 0.000013581 0.000009151 9 6 0.000008737 -0.000009304 -0.000007064 10 15 -0.000020921 -0.000010933 0.000015611 11 15 0.000013782 -0.000019031 0.000017536 12 17 0.000011427 0.000006106 -0.000006617 13 17 0.000006610 -0.000006780 0.000000185 14 17 -0.000001726 -0.000004119 0.000002662 15 17 -0.000002293 0.000006476 0.000003919 16 17 -0.000003146 -0.000006264 0.000001420 17 17 0.000002740 -0.000001178 -0.000007670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052786 RMS 0.000013908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030833 RMS 0.000010260 Search for a local minimum. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Trust test= 1.33D+00 RLast= 1.39D-02 DXMaxT set to 7.27D-01 Eigenvalues --- 0.00021 0.00141 0.00236 0.00257 0.03421 Eigenvalues --- 0.03620 0.04439 0.04640 0.06841 0.09060 Eigenvalues --- 0.09898 0.10589 0.11177 0.11280 0.11295 Eigenvalues --- 0.11440 0.11710 0.12727 0.12927 0.13705 Eigenvalues --- 0.14011 0.14455 0.14834 0.15334 0.15786 Eigenvalues --- 0.17856 0.19384 0.22317 0.23953 0.24168 Eigenvalues --- 0.24976 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25002 0.25006 0.25020 0.25041 0.25338 Eigenvalues --- 0.26513 1.07623 1.08264 1.08804 1.15251 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.67564858D-08. Quartic linear search produced a step of 0.36665. Iteration 1 RMS(Cart)= 0.00043183 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80149 0.00001 0.00006 0.00002 0.00008 3.80157 R2 3.88854 0.00000 0.00001 0.00001 0.00002 3.88856 R3 3.80146 0.00001 0.00001 0.00004 0.00006 3.80152 R4 3.88856 0.00000 0.00001 0.00000 0.00001 3.88858 R5 4.74719 -0.00001 -0.00010 -0.00006 -0.00016 4.74703 R6 4.74715 0.00000 -0.00024 -0.00002 -0.00026 4.74689 R7 2.22169 0.00001 -0.00002 0.00001 -0.00002 2.22168 R8 2.21686 0.00001 -0.00002 0.00000 -0.00001 2.21685 R9 2.22170 0.00000 -0.00002 0.00000 -0.00002 2.22168 R10 2.21685 0.00001 -0.00002 0.00001 -0.00001 2.21684 R11 4.23294 -0.00001 -0.00002 -0.00008 -0.00010 4.23283 R12 4.23264 0.00000 0.00003 -0.00002 0.00001 4.23265 R13 4.22580 0.00000 0.00002 0.00001 0.00003 4.22583 R14 4.23285 -0.00001 0.00003 -0.00003 0.00000 4.23285 R15 4.23258 -0.00001 0.00003 -0.00003 0.00001 4.23259 R16 4.22587 -0.00001 0.00002 -0.00001 0.00001 4.22587 A1 1.55428 -0.00001 0.00008 -0.00010 -0.00002 1.55426 A2 1.51995 -0.00002 -0.00012 -0.00004 -0.00016 1.51979 A3 1.56615 0.00001 -0.00002 0.00016 0.00014 1.56629 A4 1.56041 0.00000 -0.00001 0.00001 0.00000 1.56041 A5 3.07371 -0.00002 -0.00003 -0.00016 -0.00019 3.07353 A6 1.56581 0.00001 -0.00001 0.00020 0.00020 1.56601 A7 1.60406 0.00000 -0.00007 0.00009 0.00002 1.60408 A8 1.55720 0.00000 0.00005 -0.00009 -0.00004 1.55716 A9 1.55437 0.00000 0.00007 -0.00012 -0.00004 1.55432 A10 3.07371 -0.00002 -0.00008 -0.00015 -0.00024 3.07348 A11 1.56067 0.00000 0.00003 -0.00004 -0.00001 1.56065 A12 1.55767 -0.00001 0.00000 -0.00018 -0.00017 1.55750 A13 1.60427 0.00000 -0.00011 0.00004 -0.00007 1.60420 A14 1.64298 0.00002 0.00010 0.00008 0.00018 1.64316 A15 2.02460 0.00001 -0.00001 0.00004 0.00003 2.02464 A16 2.06289 -0.00002 0.00006 -0.00014 -0.00008 2.06281 A17 2.10071 0.00000 0.00005 0.00005 0.00010 2.10081 A18 1.72592 0.00001 0.00000 0.00002 0.00002 1.72594 A19 1.73447 -0.00001 -0.00002 -0.00002 -0.00004 1.73443 A20 1.74834 0.00001 -0.00010 0.00006 -0.00004 1.74830 A21 2.02441 0.00001 0.00007 0.00000 0.00008 2.02449 A22 2.06298 -0.00002 -0.00004 -0.00006 -0.00010 2.06288 A23 2.10068 0.00001 0.00012 0.00007 0.00019 2.10087 A24 1.72594 0.00000 0.00000 0.00000 -0.00001 1.72593 A25 1.73457 -0.00002 -0.00010 -0.00003 -0.00013 1.73444 A26 1.74838 0.00000 -0.00009 0.00001 -0.00008 1.74831 A27 3.17837 0.00003 0.00015 0.00010 0.00026 3.17863 A28 3.16525 -0.00002 -0.00005 -0.00010 -0.00014 3.16511 A29 3.17866 0.00001 -0.00009 0.00004 -0.00005 3.17861 A30 3.16503 -0.00001 0.00000 -0.00006 -0.00006 3.16497 A31 3.12123 0.00001 0.00007 0.00009 0.00015 3.12138 A32 3.13342 -0.00001 -0.00002 -0.00014 -0.00017 3.13325 A33 3.17897 -0.00002 -0.00008 -0.00007 -0.00015 3.17882 A34 3.13351 0.00000 0.00005 -0.00013 -0.00007 3.13344 A35 3.17903 -0.00002 -0.00008 -0.00006 -0.00014 3.17889 D1 0.42166 0.00001 0.00010 0.00022 0.00032 0.42198 D2 2.46654 0.00001 0.00014 0.00017 0.00031 2.46685 D3 -1.66793 0.00001 0.00010 0.00016 0.00026 -1.66767 D4 1.97559 0.00000 0.00018 0.00012 0.00029 1.97589 D5 -2.26271 0.00000 0.00022 0.00007 0.00028 -2.26243 D6 -0.11400 0.00000 0.00018 0.00006 0.00024 -0.11377 D7 -0.02421 0.00000 0.00194 -0.00362 -0.00168 -0.02589 D8 2.02067 0.00000 0.00198 -0.00367 -0.00169 2.01898 D9 -2.11381 0.00000 0.00194 -0.00368 -0.00174 -2.11555 D10 -1.14462 -0.00001 0.00012 0.00006 0.00018 -1.14445 D11 0.90026 0.00000 0.00016 0.00001 0.00017 0.90042 D12 3.04897 -0.00001 0.00012 0.00000 0.00012 3.04909 D13 -2.74803 0.00000 0.00023 0.00003 0.00026 -2.74777 D14 -0.70315 0.00000 0.00027 -0.00002 0.00025 -0.70290 D15 1.44556 0.00000 0.00023 -0.00002 0.00021 1.44576 D16 -0.03189 0.00000 0.00208 -0.00205 0.00003 -0.03186 D17 2.01293 0.00000 0.00211 -0.00211 0.00000 2.01293 D18 -2.12142 0.00000 0.00205 -0.00208 -0.00003 -2.12145 D19 -1.14318 -0.00001 -0.00030 -0.00007 -0.00037 -1.14355 D20 0.90163 -0.00001 -0.00028 -0.00012 -0.00040 0.90123 D21 3.05047 -0.00001 -0.00033 -0.00009 -0.00043 3.05004 D22 0.42277 0.00001 -0.00031 0.00014 -0.00017 0.42259 D23 2.46758 0.00001 -0.00029 0.00009 -0.00020 2.46738 D24 -1.66677 0.00000 -0.00034 0.00011 -0.00023 -1.66700 D25 1.97678 0.00001 -0.00024 0.00002 -0.00021 1.97657 D26 -2.26159 0.00000 -0.00021 -0.00003 -0.00024 -2.26183 D27 -0.11275 0.00000 -0.00027 -0.00001 -0.00027 -0.11302 D28 -2.74635 0.00000 -0.00024 -0.00015 -0.00039 -2.74674 D29 -0.70154 0.00000 -0.00021 -0.00020 -0.00041 -0.70195 D30 1.44730 -0.00001 -0.00027 -0.00018 -0.00045 1.44686 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-3.666599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0117 -DE/DX = 0.0 ! ! R2 R(1,6) 2.0577 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0116 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0577 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5121 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5121 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1757 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1731 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1757 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1731 -DE/DX = 0.0 ! ! R11 R(10,12) 2.24 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2398 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2362 -DE/DX = 0.0 ! ! R14 R(11,15) 2.2399 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2398 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2362 -DE/DX = 0.0 ! ! A1 A(5,1,6) 89.0539 -DE/DX = 0.0 ! ! A2 A(5,1,7) 87.0865 -DE/DX = 0.0 ! ! A3 A(5,1,9) 89.7339 -DE/DX = 0.0 ! ! A4 A(5,1,10) 89.4049 -DE/DX = 0.0 ! ! A5 A(5,1,11) 176.1109 -DE/DX = 0.0 ! ! A6 A(6,1,7) 89.7144 -DE/DX = 0.0 ! ! A7 A(6,1,10) 91.906 -DE/DX = 0.0 ! ! A8 A(6,1,11) 89.2209 -DE/DX = 0.0 ! ! A9 A(7,1,9) 89.0586 -DE/DX = 0.0 ! ! A10 A(7,1,10) 176.1109 -DE/DX = 0.0 ! ! A11 A(7,1,11) 89.4198 -DE/DX = 0.0 ! ! A12 A(9,1,10) 89.248 -DE/DX = 0.0 ! ! A13 A(9,1,11) 91.9177 -DE/DX = 0.0 ! ! A14 A(10,1,11) 94.136 -DE/DX = 0.0 ! ! A15 A(1,10,12) 116.0012 -DE/DX = 0.0 ! ! A16 A(1,10,13) 118.1951 -DE/DX = 0.0 ! ! A17 A(1,10,14) 120.3616 -DE/DX = 0.0 ! ! A18 A(12,10,13) 98.8879 -DE/DX = 0.0 ! ! A19 A(12,10,14) 99.3778 -DE/DX = 0.0 ! ! A20 A(13,10,14) 100.1726 -DE/DX = 0.0 ! ! A21 A(1,11,15) 115.9904 -DE/DX = 0.0 ! ! A22 A(1,11,16) 118.1998 -DE/DX = 0.0 ! ! A23 A(1,11,17) 120.3603 -DE/DX = 0.0 ! ! A24 A(15,11,16) 98.8889 -DE/DX = 0.0 ! ! A25 A(15,11,17) 99.3833 -DE/DX = 0.0 ! ! A26 A(16,11,17) 100.175 -DE/DX = 0.0 ! ! A27 L(1,5,2,10,-1) 182.1071 -DE/DX = 0.0 ! ! A28 L(1,6,3,10,-1) 181.3556 -DE/DX = 0.0 ! ! A29 L(1,7,4,11,-1) 182.1238 -DE/DX = 0.0 ! ! A30 L(1,9,8,11,-1) 181.3429 -DE/DX = 0.0 ! ! A31 L(6,1,9,5,-2) 178.8331 -DE/DX = 0.0 ! ! A32 L(1,5,2,10,-2) 179.5317 -DE/DX = 0.0 ! ! A33 L(1,6,3,10,-2) 182.1416 -DE/DX = 0.0 ! ! A34 L(1,7,4,11,-2) 179.537 -DE/DX = 0.0 ! ! A35 L(1,9,8,11,-2) 182.1448 -DE/DX = 0.0 ! ! D1 D(5,1,10,12) 24.1595 -DE/DX = 0.0 ! ! D2 D(5,1,10,13) 141.3225 -DE/DX = 0.0 ! ! D3 D(5,1,10,14) -95.5655 -DE/DX = 0.0 ! ! D4 D(6,1,10,12) 113.193 -DE/DX = 0.0 ! ! D5 D(6,1,10,13) -129.644 -DE/DX = 0.0 ! ! D6 D(6,1,10,14) -6.5319 -DE/DX = 0.0 ! ! D7 D(7,1,10,12) -1.3872 -DE/DX = 0.0 ! ! D8 D(7,1,10,13) 115.7758 -DE/DX = 0.0 ! ! D9 D(7,1,10,14) -121.1121 -DE/DX = 0.0 ! ! D10 D(9,1,10,12) -65.5822 -DE/DX = 0.0 ! ! D11 D(9,1,10,13) 51.5808 -DE/DX = 0.0 ! ! D12 D(9,1,10,14) 174.6929 -DE/DX = 0.0 ! ! D13 D(11,1,10,12) -157.4507 -DE/DX = 0.0 ! ! D14 D(11,1,10,13) -40.2877 -DE/DX = 0.0 ! ! D15 D(11,1,10,14) 82.8244 -DE/DX = 0.0 ! ! D16 D(5,1,11,15) -1.827 -DE/DX = 0.0 ! ! D17 D(5,1,11,16) 115.3322 -DE/DX = 0.0 ! ! D18 D(5,1,11,17) -121.5483 -DE/DX = 0.0 ! ! D19 D(6,1,11,15) -65.4995 -DE/DX = 0.0 ! ! D20 D(6,1,11,16) 51.6596 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) 174.7791 -DE/DX = 0.0 ! ! D22 D(7,1,11,15) 24.2227 -DE/DX = 0.0 ! ! D23 D(7,1,11,16) 141.3818 -DE/DX = 0.0 ! ! D24 D(7,1,11,17) -95.4987 -DE/DX = 0.0 ! ! D25 D(9,1,11,15) 113.2613 -DE/DX = 0.0 ! ! D26 D(9,1,11,16) -129.5796 -DE/DX = 0.0 ! ! D27 D(9,1,11,17) -6.4601 -DE/DX = 0.0 ! ! D28 D(10,1,11,15) -157.3543 -DE/DX = 0.0 ! ! D29 D(10,1,11,16) -40.1952 -DE/DX = 0.0 ! ! D30 D(10,1,11,17) 82.9243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.017688 -0.973328 0.009734 2 8 0 -2.233350 -3.228510 -0.042709 3 8 0 0.101234 -1.115861 -3.216372 4 8 0 2.087788 -3.393122 0.132018 5 6 0 -1.422531 -2.377508 -0.018959 6 6 0 0.073025 -1.036749 -2.046270 7 6 0 1.345285 -2.482961 0.081996 8 8 0 -0.072007 -1.011564 3.238608 9 6 0 -0.039598 -0.970295 2.066673 10 15 0 -1.754338 0.807186 -0.009261 11 15 0 1.921420 0.665344 -0.023762 12 17 0 -3.761426 0.203564 0.781131 13 17 0 -1.427722 2.638633 1.238092 14 17 0 -2.389484 1.749242 -1.935317 15 17 0 3.874119 -0.114234 -0.796096 16 17 0 1.734003 2.479022 -1.324563 17 17 0 2.631573 1.611812 1.873767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.186811 0.000000 3 O 3.230334 4.470538 0.000000 4 O 3.186796 4.327801 4.510436 0.000000 5 C 2.011659 1.175668 3.759929 3.657404 0.000000 6 C 2.057726 3.759978 1.173113 3.789024 2.853823 7 C 2.011647 3.657597 3.780986 1.175673 2.771663 8 O 3.230346 4.511462 6.458147 4.470730 3.781727 9 C 2.057739 3.789667 5.286927 3.760153 2.870995 10 P 2.512104 4.064162 4.174544 5.694250 3.201947 11 P 2.512083 5.694257 4.083935 4.064860 4.521169 12 Cl 4.032596 3.846149 5.713235 6.897159 3.573865 13 Cl 4.079747 6.059113 6.022971 7.068541 5.171255 14 Cl 4.121904 5.327698 4.006693 7.124868 4.651612 15 Cl 4.032303 6.896918 4.593001 3.847529 5.812129 16 Cl 4.079805 7.068165 4.378134 6.060434 5.937524 17 Cl 4.121889 7.125242 6.304945 5.327171 5.994401 6 7 8 9 10 6 C 0.000000 7 C 2.870486 0.000000 8 O 5.286927 3.760043 0.000000 9 C 4.115022 2.853945 1.173109 0.000000 10 P 3.299811 4.521178 4.084941 3.226341 0.000000 11 P 3.225558 3.202333 4.174784 3.300125 3.678522 12 Cl 4.922965 5.812461 4.596471 4.108840 2.239974 13 Cl 5.152447 5.937747 4.377667 3.954465 2.239814 14 Cl 3.719947 5.994130 6.305732 5.379013 2.236196 15 Cl 4.106372 3.574481 5.714538 4.923969 5.757400 16 Cl 3.954789 5.172116 6.022325 5.152081 4.085778 17 Cl 5.378451 4.651037 4.006774 3.720168 4.840396 11 12 13 14 15 11 P 0.000000 12 Cl 5.758110 0.000000 13 Cl 4.086917 3.403609 0.000000 14 Cl 4.838675 3.413274 3.433152 0.000000 15 Cl 2.239928 7.803217 6.310761 6.633483 0.000000 16 Cl 2.239785 6.309628 4.072982 4.231872 3.403579 17 Cl 2.236232 6.636826 4.235129 6.303890 3.413403 16 17 16 Cl 0.000000 17 Cl 3.433220 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 -0.000059 1.042343 0.000190 2 8 0 2.160237 3.381543 -0.130324 3 8 0 -0.152264 1.132285 -3.225303 4 8 0 -2.159781 3.382140 0.129108 5 6 0 1.383701 2.500385 -0.077894 6 6 0 -0.098085 1.072191 -2.054983 7 6 0 -1.383613 2.500614 0.077320 8 8 0 0.151323 1.133293 3.225705 9 6 0 0.097589 1.072921 2.055384 10 15 0 1.839068 -0.668635 -0.028726 11 15 0 -1.839004 -0.668803 0.028851 12 17 0 3.836298 0.023889 0.712195 13 17 0 1.608325 -2.492054 1.251378 14 17 0 2.472465 -1.614804 -1.953341 15 17 0 -3.835262 0.023056 -0.715165 16 17 0 -1.606811 -2.493556 -1.249038 17 17 0 -2.474553 -1.612861 1.953836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315955 0.1748657 0.1495777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27747 -19.27747 -10.37014 Alpha occ. eigenvalues -- -10.37013 -10.36915 -10.36915 -2.52824 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20004 -1.19933 -1.19425 Alpha occ. eigenvalues -- -1.19366 -0.90608 -0.90423 -0.85185 -0.85162 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67657 -0.66747 -0.62027 Alpha occ. eigenvalues -- -0.60258 -0.59876 -0.59655 -0.51889 -0.51130 Alpha occ. eigenvalues -- -0.50987 -0.50939 -0.50318 -0.50113 -0.49654 Alpha occ. eigenvalues -- -0.49413 -0.49193 -0.48892 -0.48685 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46214 -0.44286 -0.43836 Alpha occ. eigenvalues -- -0.43804 -0.37983 -0.37949 -0.37611 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35708 -0.35561 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29474 -0.29375 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.17449 -0.17295 -0.13717 -0.13172 -0.12987 Alpha virt. eigenvalues -- -0.12588 -0.09878 -0.09819 -0.06681 -0.06493 Alpha virt. eigenvalues -- -0.05926 -0.04772 -0.03322 -0.03178 -0.00787 Alpha virt. eigenvalues -- 0.00266 0.01556 0.01886 0.02848 0.05630 Alpha virt. eigenvalues -- 0.17513 0.20346 0.21443 0.21962 0.24195 Alpha virt. eigenvalues -- 0.24421 0.27066 0.28815 0.29066 0.30733 Alpha virt. eigenvalues -- 0.32213 0.32896 0.35755 0.36740 0.39014 Alpha virt. eigenvalues -- 0.42543 0.42698 0.45912 0.47467 0.47548 Alpha virt. eigenvalues -- 0.47954 0.49205 0.51451 0.52555 0.52707 Alpha virt. eigenvalues -- 0.56705 0.57112 0.57425 0.62456 0.62884 Alpha virt. eigenvalues -- 0.63730 0.63919 0.64765 0.65389 0.65602 Alpha virt. eigenvalues -- 0.66647 0.67117 0.67699 0.68678 0.69280 Alpha virt. eigenvalues -- 0.70513 0.71564 0.71668 0.72332 0.72469 Alpha virt. eigenvalues -- 0.73336 0.75739 0.76854 0.77029 0.78516 Alpha virt. eigenvalues -- 0.79531 0.79795 0.79952 0.82038 0.82683 Alpha virt. eigenvalues -- 0.83243 0.86243 0.89181 0.89954 0.91645 Alpha virt. eigenvalues -- 0.93945 1.19172 1.19822 1.23408 1.63285 Alpha virt. eigenvalues -- 1.74872 1.76748 1.77345 5.93405 6.26342 Alpha virt. eigenvalues -- 6.32643 6.39256 6.84781 7.79982 12.49304 Alpha virt. eigenvalues -- 15.33220 17.56855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167313 0.007010 0.009007 0.007008 -0.017983 -0.033345 2 O 0.007010 7.494497 0.000048 0.000066 0.585607 -0.000425 3 O 0.009007 0.000048 7.481991 0.000035 -0.000203 0.593934 4 O 0.007008 0.000066 0.000035 7.494518 -0.000439 -0.000034 5 C -0.017983 0.585607 -0.000203 -0.000439 5.433691 -0.010898 6 C -0.033345 -0.000425 0.593934 -0.000034 -0.010898 5.385313 7 C -0.017953 -0.000440 0.000008 0.585603 -0.018629 -0.010019 8 O 0.009020 0.000035 0.000000 0.000048 0.000008 0.000014 9 C -0.033468 -0.000033 0.000014 -0.000424 -0.010023 -0.009487 10 P -0.015730 -0.001253 -0.001102 0.000025 0.001727 0.009821 11 P -0.015703 0.000025 -0.001123 -0.001250 -0.007430 0.006999 12 Cl -0.042547 0.000047 0.000001 0.000000 -0.000306 -0.000228 13 Cl -0.044320 0.000000 0.000000 0.000000 0.000087 -0.000044 14 Cl -0.041251 0.000003 0.000161 0.000000 0.000246 -0.000954 15 Cl -0.042567 0.000000 0.000069 0.000048 0.000172 -0.001108 16 Cl -0.044335 0.000000 0.000094 0.000000 0.000128 -0.000859 17 Cl -0.041246 0.000000 0.000000 0.000003 0.000114 -0.000043 7 8 9 10 11 12 1 Mo -0.017953 0.009020 -0.033468 -0.015730 -0.015703 -0.042547 2 O -0.000440 0.000035 -0.000033 -0.001253 0.000025 0.000047 3 O 0.000008 0.000000 0.000014 -0.001102 -0.001123 0.000001 4 O 0.585603 0.000048 -0.000424 0.000025 -0.001250 0.000000 5 C -0.018629 0.000008 -0.010023 0.001727 -0.007430 -0.000306 6 C -0.010019 0.000014 -0.009487 0.009821 0.006999 -0.000228 7 C 5.433656 -0.000204 -0.010887 -0.007431 0.001722 0.000172 8 O -0.000204 7.481989 0.593927 -0.001121 -0.001103 0.000068 9 C -0.010887 0.593927 5.385493 0.007029 0.009837 -0.001106 10 P -0.007431 -0.001121 0.007029 4.220272 0.001801 0.156398 11 P 0.001722 -0.001103 0.009837 0.001801 4.220280 0.000061 12 Cl 0.000172 0.000068 -0.001106 0.156398 0.000061 7.077878 13 Cl 0.000127 0.000094 -0.000864 0.155008 -0.001851 -0.034086 14 Cl 0.000114 0.000000 -0.000043 0.159408 -0.000310 -0.033997 15 Cl -0.000312 0.000001 -0.000227 0.000062 0.156370 0.000000 16 Cl 0.000087 0.000000 -0.000044 -0.001857 0.155034 0.000000 17 Cl 0.000246 0.000161 -0.000957 -0.000307 0.159394 0.000000 13 14 15 16 17 1 Mo -0.044320 -0.041251 -0.042567 -0.044335 -0.041246 2 O 0.000000 0.000003 0.000000 0.000000 0.000000 3 O 0.000000 0.000161 0.000069 0.000094 0.000000 4 O 0.000000 0.000000 0.000048 0.000000 0.000003 5 C 0.000087 0.000246 0.000172 0.000128 0.000114 6 C -0.000044 -0.000954 -0.001108 -0.000859 -0.000043 7 C 0.000127 0.000114 -0.000312 0.000087 0.000246 8 O 0.000094 0.000000 0.000001 0.000000 0.000161 9 C -0.000864 -0.000043 -0.000227 -0.000044 -0.000957 10 P 0.155008 0.159408 0.000062 -0.001857 -0.000307 11 P -0.001851 -0.000310 0.156370 0.155034 0.159394 12 Cl -0.034086 -0.033997 0.000000 0.000000 0.000000 13 Cl 7.080442 -0.032112 0.000000 -0.000049 0.000036 14 Cl -0.032112 7.063980 0.000000 0.000035 0.000000 15 Cl 0.000000 0.000000 7.077932 -0.034091 -0.033983 16 Cl -0.000049 0.000035 -0.034091 7.080404 -0.032107 17 Cl 0.000036 0.000000 -0.033983 -0.032107 7.063996 Mulliken atomic charges: 1 1 Mo 0.191090 2 O -0.085188 3 O -0.082933 4 O -0.085207 5 C 0.044132 6 C 0.071363 7 C 0.044139 8 O -0.082938 9 C 0.071263 10 P 0.317252 11 P 0.317245 12 Cl -0.122356 13 Cl -0.122469 14 Cl -0.115280 15 Cl -0.122366 16 Cl -0.122440 17 Cl -0.115306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191090 2 O -0.085188 3 O -0.082933 4 O -0.085207 5 C 0.044132 6 C 0.071363 7 C 0.044139 8 O -0.082938 9 C 0.071263 10 P 0.317252 11 P 0.317245 12 Cl -0.122356 13 Cl -0.122469 14 Cl -0.115280 15 Cl -0.122366 16 Cl -0.122440 17 Cl -0.115306 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4657.4120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.3093 Z= -0.0001 Tot= 1.3093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0886 YY= -173.3816 ZZ= -173.1413 XY= 0.0005 XZ= -0.5385 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5514 YY= 1.1556 ZZ= 1.3959 XY= 0.0005 XZ= -0.5385 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0120 YYY= 4.4182 ZZZ= -0.0057 XYY= 0.0016 XXY= -0.5819 XXZ= 0.0051 XZZ= 0.0099 YZZ= 4.9288 YYZ= 0.0038 XYZ= 0.2228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4678.7271 YYYY= -3091.2158 ZZZZ= -2111.4098 XXXY= -0.0230 XXXZ= 1.1912 YYYX= 0.0210 YYYZ= 0.0496 ZZZX= -9.3123 ZZZY= -0.0249 XXYY= -1340.8065 XXZZ= -1087.0512 YYZZ= -815.4257 XXYZ= 0.0295 YYXZ= 1.9521 ZZXY= 0.0040 N-N= 9.966104268837D+02 E-N=-3.396131196078D+03 KE= 5.115409587581D+02 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Cis Op t1||0,1|Mo,0.0176879145,-0.9733284393,0.009733789|O,-2.2333497878,-3.2 285102201,-0.0427088976|O,0.101233774,-1.1158605668,-3.216372333|O,2.0 877881107,-3.3931216618,0.1320184869|C,-1.422530705,-2.3775080068,-0.0 189592489|C,0.0730245038,-1.0367489987,-2.046269863|C,1.3452845674,-2. 4829607206,0.0819958258|O,-0.0720067046,-1.0115643643,3.238607995|C,-0 .0395982646,-0.9702952655,2.0666734517|P,-1.7543382772,0.8071858691,-0 .0092612497|P,1.9214196371,0.6653435887,-0.0237616052|Cl,-3.7614263192 ,0.2035636768,0.781130706|Cl,-1.4277216104,2.6386327455,1.2380924747|C l,-2.3894841361,1.7492421522,-1.9353171536|Cl,3.8741189303,-0.11423382 16,-0.7960960531|Cl,1.7340029083,2.479021872,-1.3245632968|Cl,2.631573 079,1.6118119512,1.8737668516||Version=IA32W-G03RevE.01|State=1-A|HF=- 623.5770719|RMSD=7.956e-010|RMSF=1.391e-005|Thermal=0.|Dipole=-0.01979 87,-0.5146753,0.0078338|PG=C01 [X(C4Cl6Mo1O4P2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 2 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 13:05:21 2011.