Entering Link 1 = C:\G03W\l1.exe PID= 1856. 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 08-Mar-2011 ****************************************** ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Trans Opt1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 2.23961 -0.15724 0.35768 O 4.24494 0.44537 -1.99136 O 4.13617 1.35269 2.36409 O 0.23428 -0.75985 2.70672 O 0.34305 -1.66717 -1.64873 C 3.50775 0.22384 -1.12782 C 3.43897 0.79761 1.6265 C 0.97147 -0.53832 1.84318 C 1.04026 -1.1121 -0.91114 P 1.11576 1.84629 -0.08776 P 3.36347 -2.16077 0.80312 Cl 2.47532 3.31672 -0.47636 Cl -0.00818 2.37017 1.53209 Cl -0.09965 1.59864 -1.70735 Cl 2.04139 -3.53578 1.52634 Cl 4.2048 -2.86537 -0.91656 Cl 4.82399 -1.82784 2.18791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.99 estimate D2E/DX2 ! ! R2 R(1,7) 1.99 estimate D2E/DX2 ! ! R3 R(1,8) 1.99 estimate D2E/DX2 ! ! R4 R(1,9) 1.99 estimate D2E/DX2 ! ! R5 R(1,10) 2.34 estimate D2E/DX2 ! ! R6 R(1,11) 2.34 estimate D2E/DX2 ! ! R7 R(2,6) 1.1568 estimate D2E/DX2 ! ! R8 R(3,7) 1.1568 estimate D2E/DX2 ! ! R9 R(4,8) 1.1568 estimate D2E/DX2 ! ! R10 R(5,9) 1.1568 estimate D2E/DX2 ! ! R11 R(10,12) 2.04 estimate D2E/DX2 ! ! R12 R(10,13) 2.04 estimate D2E/DX2 ! ! R13 R(10,14) 2.04 estimate D2E/DX2 ! ! R14 R(11,15) 2.04 estimate D2E/DX2 ! ! R15 R(11,16) 2.04 estimate D2E/DX2 ! ! R16 R(11,17) 2.04 estimate D2E/DX2 ! ! A1 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A2 A(6,1,9) 90.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(6,1,11) 90.0 estimate D2E/DX2 ! ! A5 A(7,1,8) 90.0 estimate D2E/DX2 ! ! A6 A(7,1,10) 90.0 estimate D2E/DX2 ! ! A7 A(7,1,11) 90.0 estimate D2E/DX2 ! ! A8 A(8,1,9) 90.0 estimate D2E/DX2 ! ! A9 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,11) 90.0 estimate D2E/DX2 ! ! A11 A(9,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(9,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,10,14) 109.4713 estimate D2E/DX2 ! ! A18 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,11,16) 109.4713 estimate D2E/DX2 ! ! A23 A(15,11,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,11,17) 109.4712 estimate D2E/DX2 ! ! A25 L(1,6,2,11,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,7,3,11,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,8,4,11,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,9,5,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(6,1,8,7,-2) 180.0 estimate D2E/DX2 ! ! A30 L(7,1,9,6,-2) 180.0 estimate D2E/DX2 ! ! A31 L(10,1,11,6,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,6,2,11,-2) 180.0 estimate D2E/DX2 ! ! A33 L(1,7,3,11,-2) 180.0 estimate D2E/DX2 ! ! A34 L(1,8,4,11,-2) 180.0 estimate D2E/DX2 ! ! A35 L(1,9,5,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,10,12) -41.6093 estimate D2E/DX2 ! ! D2 D(6,1,10,13) -161.6093 estimate D2E/DX2 ! ! D3 D(6,1,10,14) 78.3907 estimate D2E/DX2 ! ! D4 D(7,1,10,12) 48.3907 estimate D2E/DX2 ! ! D5 D(7,1,10,13) -71.6093 estimate D2E/DX2 ! ! D6 D(7,1,10,14) 168.3907 estimate D2E/DX2 ! ! D7 D(8,1,10,12) 138.3907 estimate D2E/DX2 ! ! D8 D(8,1,10,13) 18.3907 estimate D2E/DX2 ! ! D9 D(8,1,10,14) -101.6093 estimate D2E/DX2 ! ! D10 D(9,1,10,12) -131.6093 estimate D2E/DX2 ! ! D11 D(9,1,10,13) 108.3907 estimate D2E/DX2 ! ! D12 D(9,1,10,14) -11.6093 estimate D2E/DX2 ! ! D13 D(12,10,11,15) 169.5596 estimate D2E/DX2 ! ! D14 D(12,10,11,16) -70.4404 estimate D2E/DX2 ! ! D15 D(12,10,11,17) 49.5596 estimate D2E/DX2 ! ! D16 D(13,10,11,15) 49.5596 estimate D2E/DX2 ! ! D17 D(13,10,11,16) 169.5596 estimate D2E/DX2 ! ! D18 D(13,10,11,17) -70.4404 estimate D2E/DX2 ! ! D19 D(14,10,11,15) -70.4404 estimate D2E/DX2 ! ! D20 D(14,10,11,16) 49.5596 estimate D2E/DX2 ! ! D21 D(14,10,11,17) 169.5596 estimate D2E/DX2 ! ! D22 D(6,1,11,15) -148.8311 estimate D2E/DX2 ! ! D23 D(6,1,11,16) -28.8311 estimate D2E/DX2 ! ! D24 D(6,1,11,17) 91.1689 estimate D2E/DX2 ! ! D25 D(7,1,11,15) 121.1689 estimate D2E/DX2 ! ! D26 D(7,1,11,16) -118.8311 estimate D2E/DX2 ! ! D27 D(7,1,11,17) 1.1689 estimate D2E/DX2 ! ! D28 D(8,1,11,15) 31.1689 estimate D2E/DX2 ! ! D29 D(8,1,11,16) 151.1689 estimate D2E/DX2 ! ! D30 D(8,1,11,17) -88.8311 estimate D2E/DX2 ! ! D31 D(9,1,11,15) -58.8311 estimate D2E/DX2 ! ! D32 D(9,1,11,16) 61.1689 estimate D2E/DX2 ! ! D33 D(9,1,11,17) -178.8311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.239612 -0.157244 0.357679 2 8 0 4.244944 0.445366 -1.991364 3 8 0 4.136174 1.352687 2.364085 4 8 0 0.234280 -0.759854 2.706723 5 8 0 0.343051 -1.667174 -1.648727 6 6 0 3.507751 0.223837 -1.127817 7 6 0 3.438967 0.797612 1.626498 8 6 0 0.971473 -0.538324 1.843176 9 6 0 1.040258 -1.112099 -0.911139 10 15 0 1.115757 1.846287 -0.087760 11 15 0 3.363467 -2.160774 0.803118 12 17 0 2.475323 3.316720 -0.476356 13 17 0 -0.008176 2.370166 1.532094 14 17 0 -0.099646 1.598641 -1.707348 15 17 0 2.041388 -3.535783 1.526345 16 17 0 4.204798 -2.865369 -0.916564 17 17 0 4.823987 -1.827837 2.187905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.146824 0.000000 3 O 3.146824 4.450281 0.000000 4 O 3.146824 6.293648 4.450281 0.000000 5 O 3.146824 4.450281 6.293648 4.450281 0.000000 6 C 1.990000 1.156824 3.723251 5.136824 3.723251 7 C 1.990000 3.723251 1.156824 3.723251 5.136824 8 C 1.990000 5.136824 3.723251 1.156824 3.723251 9 C 1.990000 3.723251 5.136824 3.723251 1.156824 10 P 2.340000 3.921492 3.921492 3.921492 3.921492 11 P 2.340000 3.921492 3.921492 3.921492 3.921492 12 Cl 3.580446 3.697497 3.831965 5.636729 5.546192 13 Cl 3.580447 5.848816 4.347771 3.351949 5.151805 14 Cl 3.580447 4.504018 5.880411 5.015777 3.296204 15 Cl 3.580447 5.751477 5.383964 3.516349 4.056738 16 Cl 3.580447 3.481060 5.344097 5.772904 4.109115 17 Cl 3.580447 4.792602 3.258812 4.740798 5.901216 6 7 8 9 10 6 C 0.000000 7 C 2.814285 0.000000 8 C 3.980000 2.814285 0.000000 9 C 2.814285 3.980000 2.814285 0.000000 10 P 3.071758 3.071758 3.071758 3.071758 0.000000 11 P 3.071758 3.071758 3.071758 3.071758 4.680000 12 Cl 3.325092 3.420016 4.743749 4.675777 2.040000 13 Cl 4.903428 3.790070 3.084769 4.381184 2.040000 14 Cl 3.903749 4.927266 4.280203 3.046545 2.040000 15 Cl 4.830066 4.554291 3.198414 3.580200 5.694629 16 Cl 3.173909 4.524499 4.846204 3.617776 5.694629 17 Cl 4.115320 3.021000 4.077198 4.942971 5.694629 11 12 13 14 15 11 P 0.000000 12 Cl 5.694629 0.000000 13 Cl 5.694629 3.331306 0.000000 14 Cl 5.694629 3.331307 3.331306 0.000000 15 Cl 2.040000 7.152335 6.251478 6.434524 0.000000 16 Cl 2.040000 6.434524 7.152336 6.251477 3.331307 17 Cl 2.040000 6.251478 6.434525 7.152336 3.331306 16 17 16 Cl 0.000000 17 Cl 3.331306 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 8 0 -1.815677 -2.570110 0.018791 3 8 0 2.460929 -1.731816 0.920402 4 8 0 1.815677 2.570110 -0.018791 5 8 0 -2.460930 1.731816 -0.920402 6 6 0 -1.148205 -1.625295 0.011883 7 6 0 1.556252 -1.095172 0.582047 8 6 0 1.148205 1.625295 -0.011883 9 6 0 -1.556252 1.095172 -0.582047 10 15 0 0.551295 -0.405828 -2.237628 11 15 0 -0.551295 0.405828 2.237628 12 17 0 0.880563 -2.401148 -2.505732 13 17 0 2.239100 0.632911 -2.721297 14 17 0 -0.985164 0.196956 -3.436606 15 17 0 -0.540431 2.415677 2.586897 16 17 0 -2.409007 -0.341939 2.626663 17 17 0 0.814939 -0.502456 3.450075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3159045 0.1655530 0.1655530 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1061.3979046957 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5287. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.176891389 A.U. after 16 cycles Convg = 0.2585D-08 -V/T = 2.2298 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09453 -19.09422 -19.09398 -19.09382 -10.13524 Alpha occ. eigenvalues -- -10.13477 -10.13470 -10.13433 -2.40450 -1.44741 Alpha occ. eigenvalues -- -1.44013 -1.44011 -1.13958 -1.13928 -1.13919 Alpha occ. eigenvalues -- -1.13901 -0.97044 -0.96761 -0.88844 -0.88814 Alpha occ. eigenvalues -- -0.88784 -0.88757 -0.66247 -0.65612 -0.55759 Alpha occ. eigenvalues -- -0.53422 -0.51928 -0.51916 -0.49636 -0.49611 Alpha occ. eigenvalues -- -0.48965 -0.48939 -0.48044 -0.48031 -0.44505 Alpha occ. eigenvalues -- -0.43444 -0.43284 -0.42910 -0.42841 -0.42719 Alpha occ. eigenvalues -- -0.42546 -0.42373 -0.41197 -0.40980 -0.39092 Alpha occ. eigenvalues -- -0.38913 -0.38800 -0.38530 -0.38046 -0.37845 Alpha occ. eigenvalues -- -0.36819 -0.36762 -0.36321 -0.36221 -0.34617 Alpha occ. eigenvalues -- -0.34573 -0.34130 -0.30897 -0.21172 -0.21062 Alpha occ. eigenvalues -- -0.20328 Alpha virt. eigenvalues -- -0.09105 -0.08610 -0.03074 -0.02917 0.00508 Alpha virt. eigenvalues -- 0.00521 0.00681 0.01201 0.01207 0.02628 Alpha virt. eigenvalues -- 0.05793 0.09170 0.09172 0.12304 0.14372 Alpha virt. eigenvalues -- 0.14465 0.14497 0.18105 0.44299 0.44308 Alpha virt. eigenvalues -- 0.63628 0.65119 0.65132 0.71269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.447468 -0.014371 -0.014389 -0.014393 -0.014379 0.273509 2 O -0.014371 7.563660 0.000000 0.000000 0.000000 0.529760 3 O -0.014389 0.000000 7.563169 0.000000 0.000000 -0.000164 4 O -0.014393 0.000000 0.000000 7.562262 0.000000 0.000001 5 O -0.014379 0.000000 0.000000 0.000000 7.563607 -0.000164 6 C 0.273509 0.529760 -0.000164 0.000001 -0.000164 5.004870 7 C 0.273669 -0.000166 0.530303 -0.000164 0.000001 -0.000140 8 C 0.273584 0.000001 -0.000165 0.530526 -0.000166 -0.001065 9 C 0.273640 -0.000165 0.000001 -0.000164 0.530032 -0.000090 10 P 0.027231 -0.001168 -0.001150 -0.001171 -0.001181 0.000986 11 P 0.027231 -0.001184 -0.001173 -0.001166 -0.001147 0.000464 12 Cl -0.066664 0.000080 0.000103 0.000000 0.000000 -0.004630 13 Cl -0.067331 0.000000 0.000040 -0.000626 0.000001 0.000070 14 Cl -0.067503 0.000023 0.000000 0.000002 -0.000905 -0.000637 15 Cl -0.066890 0.000000 0.000000 -0.000123 0.000086 0.000075 16 Cl -0.066918 -0.000178 0.000000 0.000000 0.000075 -0.007057 17 Cl -0.067683 0.000007 -0.001162 0.000008 0.000000 -0.000201 7 8 9 10 11 12 1 Mo 0.273669 0.273584 0.273640 0.027231 0.027231 -0.066664 2 O -0.000166 0.000001 -0.000165 -0.001168 -0.001184 0.000080 3 O 0.530303 -0.000165 0.000001 -0.001150 -0.001173 0.000103 4 O -0.000164 0.530526 -0.000164 -0.001171 -0.001166 0.000000 5 O 0.000001 -0.000166 0.530032 -0.001181 -0.001147 0.000000 6 C -0.000140 -0.001065 -0.000090 0.000986 0.000464 -0.004630 7 C 5.006333 -0.000246 -0.001065 0.001091 -0.000366 -0.003475 8 C -0.000246 5.006612 -0.000215 -0.000060 0.000443 0.000077 9 C -0.001065 -0.000215 5.005726 -0.000193 0.001286 0.000080 10 P 0.001091 -0.000060 -0.000193 4.233578 -0.009791 0.129721 11 P -0.000366 0.000443 0.001286 -0.009791 4.233574 0.000139 12 Cl -0.003475 0.000077 0.000080 0.129721 0.000139 7.192041 13 Cl -0.001036 -0.008974 0.000025 0.130941 0.000139 -0.031727 14 Cl 0.000067 -0.000030 -0.010039 0.131351 0.000138 -0.031797 15 Cl 0.000069 -0.006526 -0.002164 0.000139 0.130118 0.000000 16 Cl 0.000068 0.000073 -0.001884 0.000138 0.130205 -0.000001 17 Cl -0.010764 -0.000260 0.000066 0.000138 0.131693 -0.000002 13 14 15 16 17 1 Mo -0.067331 -0.067503 -0.066890 -0.066918 -0.067683 2 O 0.000000 0.000023 0.000000 -0.000178 0.000007 3 O 0.000040 0.000000 0.000000 0.000000 -0.001162 4 O -0.000626 0.000002 -0.000123 0.000000 0.000008 5 O 0.000001 -0.000905 0.000086 0.000075 0.000000 6 C 0.000070 -0.000637 0.000075 -0.007057 -0.000201 7 C -0.001036 0.000067 0.000069 0.000068 -0.010764 8 C -0.008974 -0.000030 -0.006526 0.000073 -0.000260 9 C 0.000025 -0.010039 -0.002164 -0.001884 0.000066 10 P 0.130941 0.131351 0.000139 0.000138 0.000138 11 P 0.000139 0.000138 0.130118 0.130205 0.131693 12 Cl -0.031727 -0.031797 0.000000 -0.000001 -0.000002 13 Cl 7.194129 -0.031925 -0.000002 0.000000 -0.000001 14 Cl -0.031925 7.194681 -0.000001 -0.000002 0.000000 15 Cl -0.000002 -0.000001 7.192715 -0.031684 -0.031871 16 Cl 0.000000 -0.000002 -0.031684 7.192827 -0.031896 17 Cl -0.000001 0.000000 -0.031871 -0.031896 7.195301 Mulliken atomic charges: 1 1 Mo -0.135811 2 O -0.076297 3 O -0.075413 4 O -0.074992 5 O -0.075860 6 C 0.204413 7 C 0.205823 8 C 0.206392 9 C 0.205123 10 P 0.359398 11 P 0.359397 12 Cl -0.183945 13 Cl -0.183721 14 Cl -0.183423 15 Cl -0.183942 16 Cl -0.183768 17 Cl -0.183374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.135811 2 O -0.076297 3 O -0.075413 4 O -0.074992 5 O -0.075860 6 C 0.204413 7 C 0.205823 8 C 0.206392 9 C 0.205123 10 P 0.359398 11 P 0.359397 12 Cl -0.183945 13 Cl -0.183721 14 Cl -0.183423 15 Cl -0.183942 16 Cl -0.183768 17 Cl -0.183374 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3963.6675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0321 Y= 0.0235 Z= 0.0037 Tot= 0.0399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.8338 YY= -166.7363 ZZ= -169.9899 XY= 0.1876 XZ= 0.9110 YZ= -0.7160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0196 YY= 1.1170 ZZ= -2.1366 XY= 0.1876 XZ= 0.9110 YZ= -0.7160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6369 YYY= -0.0327 ZZZ= -0.0269 XYY= -1.3593 XXY= 0.1092 XXZ= 0.4273 XZZ= 0.0374 YZZ= 0.1586 YYZ= -0.3645 XYZ= 0.3170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2009.7693 YYYY= -1932.1214 ZZZZ= -4928.9867 XXXY= 73.1847 XXXZ= 401.0454 YYYX= 63.2917 YYYZ= -312.1733 ZZZX= 359.9272 ZZZY= -267.0577 XXYY= -670.7491 XXZZ= -1178.6598 YYZZ= -1155.0910 XXYZ= -78.5880 YYXZ= 132.2017 ZZXY= 25.7658 N-N= 1.061397904696D+03 E-N=-3.509874767300D+03 KE= 5.018668482629D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5287. 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 0.000020425 0.000020304 -0.000056078 2 8 0.063143448 0.019211849 -0.073939926 3 8 0.058821723 0.048198338 0.062581897 4 8 -0.062408658 -0.019226937 0.073297583 5 8 -0.059293753 -0.048199645 -0.062664857 6 6 -0.037386981 -0.009419742 0.042746922 7 6 -0.036976132 -0.022665440 -0.037107840 8 6 0.036822752 0.009011312 -0.041645521 9 6 0.036727425 0.022902737 0.037794358 10 15 0.077022798 -0.140370377 0.031042155 11 15 -0.077423565 0.140366887 -0.030070597 12 17 0.086822611 0.128172355 -0.032681270 13 17 -0.093423024 0.062690171 0.111594470 14 17 -0.100522509 0.007912424 -0.122417272 15 17 -0.083508214 -0.122119005 0.056393757 16 17 0.072541578 -0.074080724 -0.119742701 17 17 0.119020075 -0.002404506 0.104874919 ------------------------------------------------------------------- Cartesian Forces: Max 0.140370377 RMS 0.070821111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156475063 RMS 0.052626566 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.04734 0.04786 0.04838 Eigenvalues --- 0.04838 0.06422 0.06423 0.10138 0.14149 Eigenvalues --- 0.14149 0.18573 0.18573 0.18573 0.18573 Eigenvalues --- 0.21653 0.23181 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 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30384 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 1.29895 1.29895 1.29895 1.29895 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37512382D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.06279650 RMS(Int)= 0.00053495 Iteration 2 RMS(Cart)= 0.00113062 RMS(Int)= 0.00024038 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00024038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76056 0.04157 0.00000 0.03287 0.03287 3.79342 R2 3.76055 0.04166 0.00000 0.03294 0.03294 3.79349 R3 3.76055 0.04189 0.00000 0.03312 0.03312 3.79367 R4 3.76056 0.04160 0.00000 0.03288 0.03288 3.79344 R5 4.42196 0.06684 0.00000 0.05772 0.05772 4.47968 R6 4.42196 0.06675 0.00000 0.05765 0.05765 4.47961 R7 2.18608 0.09911 0.00000 0.02505 0.02505 2.21113 R8 2.18608 0.09848 0.00000 0.02489 0.02489 2.21097 R9 2.18608 0.09817 0.00000 0.02481 0.02481 2.21090 R10 2.18608 0.09882 0.00000 0.02498 0.02498 2.21106 R11 3.85504 0.15648 0.00000 0.10092 0.10092 3.95597 R12 3.85504 0.15618 0.00000 0.10073 0.10073 3.95577 R13 3.85504 0.15612 0.00000 0.10070 0.10070 3.95574 R14 3.85504 0.15642 0.00000 0.10089 0.10089 3.95593 R15 3.85504 0.15644 0.00000 0.10090 0.10090 3.95594 R16 3.85504 0.15601 0.00000 0.10063 0.10063 3.95567 A1 1.57080 -0.00004 0.00000 -0.00002 -0.00004 1.57076 A2 1.57080 0.00051 0.00000 0.00051 0.00052 1.57132 A3 1.57080 -0.00702 0.00000 -0.00509 -0.00504 1.56575 A4 1.57080 0.00135 0.00000 0.00080 0.00085 1.57165 A5 1.57080 -0.00006 0.00000 -0.00008 -0.00006 1.57074 A6 1.57080 -0.01270 0.00000 -0.00893 -0.00893 1.56186 A7 1.57080 0.01373 0.00000 0.00968 0.00968 1.58048 A8 1.57080 -0.00041 0.00000 -0.00041 -0.00042 1.57037 A9 1.57080 0.00766 0.00000 0.00554 0.00549 1.57629 A10 1.57080 -0.00198 0.00000 -0.00125 -0.00130 1.56950 A11 1.57080 0.01216 0.00000 0.00855 0.00855 1.57935 A12 1.57080 -0.01319 0.00000 -0.00930 -0.00930 1.56150 A13 1.91063 0.04160 0.00000 0.02903 0.02850 1.93913 A14 1.91063 0.05248 0.00000 0.03704 0.03636 1.94699 A15 1.91063 0.05652 0.00000 0.03997 0.03926 1.94989 A16 1.91063 -0.04846 0.00000 -0.03448 -0.03494 1.87569 A17 1.91063 -0.04911 0.00000 -0.03476 -0.03528 1.87535 A18 1.91063 -0.05303 0.00000 -0.03680 -0.03761 1.87302 A19 1.91063 0.04476 0.00000 0.03137 0.03078 1.94142 A20 1.91063 0.04613 0.00000 0.03236 0.03177 1.94240 A21 1.91063 0.05949 0.00000 0.04215 0.04140 1.95204 A22 1.91063 -0.04710 0.00000 -0.03369 -0.03409 1.87654 A23 1.91063 -0.05184 0.00000 -0.03626 -0.03696 1.87368 A24 1.91063 -0.05144 0.00000 -0.03593 -0.03663 1.87401 A25 3.14159 0.00042 0.00000 0.00030 0.00030 3.14189 A26 3.14159 0.00242 0.00000 0.00171 0.00171 3.14330 A27 3.14159 -0.00096 0.00000 -0.00067 -0.00067 3.14092 A28 3.14159 0.00190 0.00000 0.00134 0.00134 3.14293 A29 3.14159 0.00063 0.00000 0.00045 0.00045 3.14204 A30 3.14159 0.00054 0.00000 0.00038 0.00038 3.14197 A31 3.14159 0.00103 0.00000 0.00075 0.00075 3.14234 A32 3.14159 0.00022 0.00000 0.00015 0.00015 3.14175 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.14159 0.00017 0.00000 0.00012 0.00012 3.14172 A35 3.14159 0.00039 0.00000 0.00028 0.00028 3.14187 D1 -0.72622 -0.00040 0.00000 -0.00033 -0.00036 -0.72658 D2 -2.82061 0.00134 0.00000 0.00144 0.00146 -2.81915 D3 1.36818 -0.00046 0.00000 -0.00065 -0.00066 1.36752 D4 0.84458 -0.00044 0.00000 -0.00035 -0.00035 0.84422 D5 -1.24982 0.00130 0.00000 0.00142 0.00147 -1.24834 D6 2.93897 -0.00050 0.00000 -0.00067 -0.00065 2.93832 D7 2.41537 -0.00050 0.00000 -0.00043 -0.00046 2.41491 D8 0.32098 0.00124 0.00000 0.00134 0.00136 0.32234 D9 -1.77342 -0.00056 0.00000 -0.00075 -0.00076 -1.77418 D10 -2.29702 -0.00091 0.00000 -0.00084 -0.00084 -2.29786 D11 1.89177 0.00083 0.00000 0.00093 0.00099 1.89276 D12 -0.20262 -0.00098 0.00000 -0.00116 -0.00114 -0.20376 D13 2.95937 0.00170 0.00000 0.00156 0.00162 2.96100 D14 -1.22942 -0.00068 0.00000 -0.00093 -0.00094 -1.23036 D15 0.86498 -0.00032 0.00000 -0.00032 -0.00035 0.86463 D16 0.86498 0.00278 0.00000 0.00283 0.00293 0.86791 D17 2.95937 0.00040 0.00000 0.00035 0.00036 2.95974 D18 -1.22942 0.00076 0.00000 0.00096 0.00095 -1.22846 D19 -1.22942 -0.00012 0.00000 -0.00008 -0.00010 -1.22952 D20 0.86498 -0.00250 0.00000 -0.00257 -0.00267 0.86231 D21 2.95937 -0.00214 0.00000 -0.00195 -0.00208 2.95729 D22 -2.59759 0.00062 0.00000 0.00078 0.00079 -2.59680 D23 -0.50320 -0.00141 0.00000 -0.00145 -0.00149 -0.50468 D24 1.59120 0.00027 0.00000 0.00017 0.00020 1.59140 D25 2.11480 0.00066 0.00000 0.00080 0.00082 2.11562 D26 -2.07399 -0.00137 0.00000 -0.00143 -0.00146 -2.07545 D27 0.02040 0.00031 0.00000 0.00019 0.00023 0.02063 D28 0.54400 0.00072 0.00000 0.00088 0.00090 0.54490 D29 2.63840 -0.00131 0.00000 -0.00135 -0.00139 2.63701 D30 -1.55040 0.00037 0.00000 0.00027 0.00031 -1.55009 D31 -1.02680 0.00113 0.00000 0.00128 0.00131 -1.02549 D32 1.06760 -0.00090 0.00000 -0.00094 -0.00097 1.06662 D33 -3.12119 0.00078 0.00000 0.00067 0.00072 -3.12047 Item Value Threshold Converged? Maximum Force 0.156475 0.002500 NO RMS Force 0.052627 0.001667 NO Maximum Displacement 0.206184 0.010000 NO RMS Displacement 0.063652 0.006667 NO Predicted change in Energy=-1.259166D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.238077 -0.157528 0.360298 2 8 0 4.259334 0.458350 -2.012793 3 8 0 4.139457 1.390591 2.381216 4 8 0 0.217920 -0.774827 2.733962 5 8 0 0.334743 -1.704603 -1.659610 6 6 0 3.515075 0.231327 -1.138933 7 6 0 3.439942 0.819466 1.637315 8 6 0 0.961548 -0.547076 1.859924 9 6 0 1.035237 -1.134046 -0.916123 10 15 0 1.104641 1.874290 -0.094146 11 15 0 3.376762 -2.188262 0.806186 12 17 0 2.458760 3.418338 -0.499893 13 17 0 -0.070207 2.479274 1.529323 14 17 0 -0.163570 1.700214 -1.750403 15 17 0 2.068558 -3.643624 1.549695 16 17 0 4.259657 -2.961174 -0.927425 17 17 0 4.897473 -1.933854 2.221956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.177474 0.000000 3 O 3.177425 4.493412 0.000000 4 O 3.177480 6.354954 4.493542 0.000000 5 O 3.177444 4.495055 6.354868 4.492394 0.000000 6 C 2.007393 1.170082 3.758350 5.184872 3.759447 7 C 2.007429 3.758336 1.169997 3.758435 5.184872 8 C 2.007524 5.184999 3.758378 1.169955 3.757642 9 C 2.007402 3.759417 5.184826 3.757681 1.170042 10 P 2.370544 3.954513 3.946072 3.975209 3.981443 11 P 2.370507 3.966123 3.983795 3.961364 3.945624 12 Cl 3.684487 3.780537 3.903497 5.749940 5.665767 13 Cl 3.694255 5.947743 4.430826 3.481859 5.276182 14 Cl 3.697860 4.601429 5.973456 5.136233 3.442286 15 Cl 3.687312 5.858073 5.506667 3.613496 4.131048 16 Cl 3.688557 3.587642 5.468036 5.875501 4.185692 17 Cl 3.700472 4.905401 3.413487 4.848063 5.994799 6 7 8 9 10 6 C 0.000000 7 C 2.838856 0.000000 8 C 4.014917 2.838913 0.000000 9 C 2.839628 4.014830 2.838380 0.000000 10 P 3.098563 3.092611 3.114784 3.119382 0.000000 11 P 3.107577 3.121089 3.104370 3.091999 4.741040 12 Cl 3.417778 3.504926 4.851277 4.787887 2.093407 13 Cl 5.002710 3.884298 3.214438 4.500921 2.093306 14 Cl 4.007986 5.023709 4.398939 3.188447 2.093287 15 Cl 4.933192 4.669855 3.303078 3.666878 5.837699 16 Cl 3.284997 4.641451 4.947192 3.706131 5.833540 17 Cl 4.230202 3.169696 4.188762 5.040248 5.852509 11 12 13 14 15 11 P 0.000000 12 Cl 5.829454 0.000000 13 Cl 5.847257 3.375683 0.000000 14 Cl 5.847251 3.375254 3.372277 0.000000 15 Cl 2.093390 7.363720 6.485724 6.665557 0.000000 16 Cl 2.093395 6.642604 7.374403 6.478485 3.376800 17 Cl 2.093249 6.480875 6.680815 7.389198 3.373130 16 17 16 Cl 0.000000 17 Cl 3.373544 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 0.000022 0.003256 -0.002089 2 8 0 -0.012585 -2.959869 1.145116 3 8 0 -0.039734 -1.143941 -2.964923 4 8 0 0.014482 2.966250 -1.149623 5 8 0 0.038140 1.152146 2.960131 6 6 0 -0.007722 -1.868690 0.722747 7 6 0 -0.023833 -0.721529 -1.873956 8 6 0 0.008659 1.875246 -0.727162 9 6 0 0.023117 0.728944 1.869410 10 15 0 -2.370510 0.003159 0.005453 11 15 0 2.370512 -0.005275 -0.004387 12 17 0 -3.126357 -1.826623 -0.674948 13 17 0 -3.143564 1.502372 -1.234175 14 17 0 -3.139101 0.324731 1.925793 15 17 0 3.135963 1.913310 0.335311 16 17 0 3.127595 -1.259606 1.490867 17 17 0 3.145188 -0.672156 -1.831089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3089698 0.1564965 0.1564488 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1042.1217604989 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5242. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.297926620 A.U. after 15 cycles Convg = 0.8610D-08 -V/T = 2.2314 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5242. 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 0.000118521 0.000050153 -0.000074066 2 8 0.039142884 0.012074107 -0.045891063 3 8 0.036390933 0.030312174 0.038897444 4 8 -0.038743226 -0.012101908 0.045643473 5 8 -0.036711905 -0.030307468 -0.038865121 6 6 -0.018012344 -0.004536790 0.020559905 7 6 -0.017716482 -0.011026136 -0.017817929 8 6 0.017662355 0.004586083 -0.020116586 9 6 0.017715328 0.011059520 0.018102396 10 15 0.063762558 -0.118968440 0.026171774 11 15 -0.064681880 0.118756584 -0.024520305 12 17 0.064242992 0.099113787 -0.025177096 13 17 -0.071839814 0.050202939 0.083409668 14 17 -0.076945355 0.008787910 -0.092746182 15 17 -0.061386511 -0.094908455 0.042859938 16 17 0.055889071 -0.058397432 -0.089749350 17 17 0.091112875 -0.004696629 0.079313102 ------------------------------------------------------------------- Cartesian Forces: Max 0.118968440 RMS 0.053044696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119570312 RMS 0.038493897 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.61D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41432. Iteration 1 RMS(Cart)= 0.08816859 RMS(Int)= 0.00116130 Iteration 2 RMS(Cart)= 0.00219197 RMS(Int)= 0.00070732 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00070732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79342 0.03382 0.04648 0.00000 0.04648 3.83991 R2 3.79349 0.03398 0.04658 0.00000 0.04658 3.84007 R3 3.79367 0.03393 0.04684 0.00000 0.04684 3.84051 R4 3.79344 0.03395 0.04651 0.00000 0.04651 3.83995 R5 4.47968 0.04508 0.08163 0.00000 0.08163 4.56131 R6 4.47961 0.04516 0.08154 0.00000 0.08154 4.56114 R7 2.21113 0.06151 0.03543 0.00000 0.03543 2.24657 R8 2.21097 0.06129 0.03521 0.00000 0.03521 2.24618 R9 2.21090 0.06108 0.03510 0.00000 0.03510 2.24599 R10 2.21106 0.06145 0.03533 0.00000 0.03533 2.24639 R11 3.95597 0.11954 0.14274 0.00000 0.14274 4.09871 R12 3.95577 0.11951 0.14247 0.00000 0.14247 4.09824 R13 3.95574 0.11928 0.14242 0.00000 0.14242 4.09816 R14 3.95593 0.11957 0.14269 0.00000 0.14269 4.09863 R15 3.95594 0.11945 0.14271 0.00000 0.14271 4.09865 R16 3.95567 0.11927 0.14232 0.00000 0.14232 4.09799 A1 1.57076 -0.00004 -0.00005 0.00000 -0.00010 1.57066 A2 1.57132 0.00029 0.00074 0.00000 0.00079 1.57211 A3 1.56575 -0.00322 -0.00713 0.00000 -0.00696 1.55879 A4 1.57165 0.00095 0.00120 0.00000 0.00138 1.57302 A5 1.57074 -0.00005 -0.00009 0.00000 -0.00002 1.57071 A6 1.56186 -0.00639 -0.01263 0.00000 -0.01264 1.54923 A7 1.58048 0.00691 0.01369 0.00000 0.01368 1.59416 A8 1.57037 -0.00020 -0.00060 0.00000 -0.00066 1.56971 A9 1.57629 0.00331 0.00776 0.00000 0.00759 1.58388 A10 1.56950 -0.00105 -0.00183 0.00000 -0.00200 1.56749 A11 1.57935 0.00622 0.01210 0.00000 0.01211 1.59146 A12 1.56150 -0.00674 -0.01315 0.00000 -0.01314 1.54836 A13 1.93913 0.02981 0.04030 0.00000 0.03871 1.97784 A14 1.94699 0.03513 0.05142 0.00000 0.04933 1.99632 A15 1.94989 0.03700 0.05552 0.00000 0.05334 2.00323 A16 1.87569 -0.03539 -0.04942 0.00000 -0.05071 1.82498 A17 1.87535 -0.03575 -0.04990 0.00000 -0.05135 1.82400 A18 1.87302 -0.03797 -0.05320 0.00000 -0.05551 1.81751 A19 1.94142 0.03167 0.04354 0.00000 0.04175 1.98317 A20 1.94240 0.03207 0.04494 0.00000 0.04315 1.98555 A21 1.95204 0.03832 0.05856 0.00000 0.05628 2.00832 A22 1.87654 -0.03484 -0.04821 0.00000 -0.04931 1.82723 A23 1.87368 -0.03732 -0.05227 0.00000 -0.05423 1.81944 A24 1.87401 -0.03708 -0.05180 0.00000 -0.05378 1.82023 A25 3.14189 0.00020 0.00042 0.00000 0.00042 3.14231 A26 3.14330 0.00106 0.00241 0.00000 0.00241 3.14571 A27 3.14092 -0.00047 -0.00095 0.00000 -0.00095 3.13997 A28 3.14293 0.00083 0.00189 0.00000 0.00189 3.14482 A29 3.14204 0.00009 0.00063 0.00000 0.00063 3.14267 A30 3.14197 0.00017 0.00054 0.00000 0.00054 3.14251 A31 3.14234 0.00053 0.00106 0.00000 0.00104 3.14338 A32 3.14175 0.00017 0.00022 0.00000 0.00022 3.14196 A33 3.14160 0.00004 0.00000 0.00000 0.00000 3.14160 A34 3.14172 0.00006 0.00017 0.00000 0.00017 3.14189 A35 3.14187 0.00027 0.00039 0.00000 0.00039 3.14226 D1 -0.72658 -0.00024 -0.00051 0.00000 -0.00061 -0.72719 D2 -2.81915 0.00083 0.00207 0.00000 0.00214 -2.81701 D3 1.36752 -0.00034 -0.00093 0.00000 -0.00095 1.36657 D4 0.84422 -0.00022 -0.00050 0.00000 -0.00050 0.84373 D5 -1.24834 0.00084 0.00208 0.00000 0.00225 -1.24609 D6 2.93832 -0.00032 -0.00092 0.00000 -0.00084 2.93749 D7 2.41491 -0.00033 -0.00065 0.00000 -0.00075 2.41416 D8 0.32234 0.00073 0.00193 0.00000 0.00200 0.32434 D9 -1.77418 -0.00043 -0.00107 0.00000 -0.00109 -1.77527 D10 -2.29786 -0.00047 -0.00119 0.00000 -0.00119 -2.29904 D11 1.89276 0.00059 0.00140 0.00000 0.00156 1.89432 D12 -0.20376 -0.00057 -0.00161 0.00000 -0.00153 -0.20529 D13 2.96100 0.00097 0.00230 0.00000 0.00250 2.96349 D14 -1.23036 -0.00052 -0.00133 0.00000 -0.00135 -1.23171 D15 0.86463 -0.00024 -0.00050 0.00000 -0.00061 0.86401 D16 0.86791 0.00167 0.00414 0.00000 0.00441 0.87231 D17 2.95974 0.00018 0.00052 0.00000 0.00056 2.96030 D18 -1.22846 0.00046 0.00135 0.00000 0.00130 -1.22716 D19 -1.22952 -0.00006 -0.00015 0.00000 -0.00021 -1.22974 D20 0.86231 -0.00155 -0.00377 0.00000 -0.00406 0.85825 D21 2.95729 -0.00127 -0.00294 0.00000 -0.00332 2.95397 D22 -2.59680 0.00042 0.00112 0.00000 0.00117 -2.59563 D23 -0.50468 -0.00085 -0.00210 0.00000 -0.00220 -0.50689 D24 1.59140 0.00012 0.00029 0.00000 0.00041 1.59181 D25 2.11562 0.00044 0.00116 0.00000 0.00123 2.11685 D26 -2.07545 -0.00082 -0.00206 0.00000 -0.00214 -2.07760 D27 0.02063 0.00015 0.00033 0.00000 0.00047 0.02111 D28 0.54490 0.00051 0.00127 0.00000 0.00132 0.54621 D29 2.63701 -0.00076 -0.00196 0.00000 -0.00206 2.63495 D30 -1.55009 0.00021 0.00043 0.00000 0.00056 -1.54953 D31 -1.02549 0.00069 0.00185 0.00000 0.00192 -1.02357 D32 1.06662 -0.00057 -0.00138 0.00000 -0.00146 1.06517 D33 -3.12047 0.00040 0.00101 0.00000 0.00116 -3.11932 Item Value Threshold Converged? Maximum Force 0.119570 0.002500 NO RMS Force 0.038494 0.001667 NO Maximum Displacement 0.292200 0.010000 NO RMS Displacement 0.089807 0.006667 NO Predicted change in Energy=-1.099344D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.235889 -0.157904 0.364131 2 8 0 4.279430 0.477111 -2.043025 3 8 0 4.143087 1.445254 2.405060 4 8 0 0.195052 -0.796390 2.772679 5 8 0 0.323866 -1.758537 -1.674338 6 6 0 3.525275 0.242157 -1.154560 7 6 0 3.440754 0.850985 1.652458 8 6 0 0.947659 -0.559655 1.883783 9 6 0 1.028631 -1.165645 -0.922751 10 15 0 1.088559 1.913702 -0.103023 11 15 0 3.395626 -2.226991 0.810908 12 17 0 2.432021 3.561329 -0.532845 13 17 0 -0.155599 2.633899 1.520749 14 17 0 -0.251153 1.846401 -1.807044 15 17 0 2.110428 -3.794980 1.581495 16 17 0 4.336347 -3.097109 -0.938985 17 17 0 4.997536 -2.086772 2.265858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.220824 0.000000 3 O 3.220700 4.554268 0.000000 4 O 3.220836 6.441658 4.554897 0.000000 5 O 3.220748 4.558568 6.441445 4.551734 0.000000 6 C 2.031991 1.188833 3.807891 5.252825 3.810770 7 C 2.032078 3.807855 1.188629 3.808322 5.252824 8 C 2.032309 5.253133 3.808168 1.188528 3.806134 9 C 2.032014 3.810690 5.252710 3.806233 1.188738 10 P 2.413742 4.001133 3.979957 4.051249 4.066833 11 P 2.413653 4.029667 4.072518 4.017317 3.978895 12 Cl 3.830891 3.899483 4.004599 5.909334 5.835092 13 Cl 3.853718 6.084546 4.546821 3.668402 5.452703 14 Cl 3.862204 4.738863 6.100171 5.306346 3.652922 15 Cl 3.837452 6.007702 5.680670 3.752216 4.235487 16 Cl 3.840438 3.741282 5.643851 6.018312 4.293311 17 Cl 3.868307 5.065141 3.636574 4.998580 6.121771 6 7 8 9 10 6 C 0.000000 7 C 2.873529 0.000000 8 C 4.064300 2.873836 0.000000 9 C 2.875565 4.064091 2.872353 0.000000 10 P 3.136460 3.121522 3.175649 3.187150 0.000000 11 P 3.158571 3.191266 3.150176 3.120048 4.827336 12 Cl 3.549456 3.624784 5.002592 4.946292 2.168942 13 Cl 5.140675 4.016203 3.398200 4.670078 2.168697 14 Cl 4.154605 5.156470 4.566011 3.390021 2.168651 15 Cl 5.078018 4.833197 3.451194 3.788792 6.039112 16 Cl 3.443110 4.806778 5.088211 3.830379 6.029526 17 Cl 4.392121 3.380865 4.345063 5.173772 6.074166 11 12 13 14 15 11 P 0.000000 12 Cl 6.019872 0.000000 13 Cl 6.061628 3.431202 0.000000 14 Cl 6.061782 3.429866 3.421036 0.000000 15 Cl 2.168900 7.660884 6.816822 6.991741 0.000000 16 Cl 2.168914 6.937305 7.685852 6.799777 3.434321 17 Cl 2.168561 6.805561 7.028139 7.720565 3.423700 16 17 16 Cl 0.000000 17 Cl 3.424759 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 0.000054 0.008137 -0.004890 2 8 0 -0.030639 -3.036687 1.044782 3 8 0 -0.096902 -1.040966 -3.048391 4 8 0 0.035275 3.052637 -1.055395 5 8 0 0.093015 1.061491 3.037316 6 6 0 -0.018768 -1.912754 0.657538 7 6 0 -0.058031 -0.653840 -1.925243 8 6 0 0.021057 1.929139 -0.667906 9 6 0 0.056288 0.672369 1.914670 10 15 0 -2.413620 0.007400 0.013277 11 15 0 2.413615 -0.012029 -0.011287 12 17 0 -3.277486 -1.831085 -0.746998 13 17 0 -3.318386 1.571708 -1.185715 14 17 0 -3.307813 0.258053 1.973032 15 17 0 3.300183 1.922434 0.408210 16 17 0 3.280409 -1.345791 1.463140 17 17 0 3.322419 -0.620825 -1.883745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3002653 0.1448976 0.1447746 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1016.4832774288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5200. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.413705675 A.U. after 13 cycles Convg = 0.5325D-08 -V/T = 2.2334 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5200. 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 0.000282729 0.000116847 -0.000233033 2 8 0.008773043 0.002762978 -0.010245507 3 8 0.008272338 0.006976628 0.008905085 4 8 -0.008819950 -0.002794555 0.010413176 5 8 -0.008357102 -0.006933978 -0.008778553 6 6 0.006187745 0.002093380 -0.007449996 7 6 0.005610696 0.005155742 0.006142360 8 6 -0.006158463 -0.001932473 0.007309285 9 6 -0.005557196 -0.005282365 -0.006194832 10 15 0.044777225 -0.086879138 0.018882863 11 15 -0.046012291 0.086614680 -0.016780535 12 17 0.039982004 0.064720689 -0.016364017 13 17 -0.046537322 0.034254069 0.052463982 14 17 -0.049669697 0.007716677 -0.059351214 15 17 -0.037935138 -0.062416647 0.027349533 16 17 0.036243030 -0.038995037 -0.056689608 17 17 0.058918349 -0.005177496 0.050621011 ------------------------------------------------------------------- Cartesian Forces: Max 0.086879138 RMS 0.033536346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077350956 RMS 0.022991712 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00023. Iteration 1 RMS(Cart)= 0.08816771 RMS(Int)= 0.00112571 Iteration 2 RMS(Cart)= 0.00218455 RMS(Int)= 0.00066122 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00066121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83991 0.02367 0.04650 0.00000 0.04650 3.88640 R2 3.84007 0.02380 0.04659 0.00000 0.04659 3.88666 R3 3.84051 0.02368 0.04685 0.00000 0.04685 3.88736 R4 3.83995 0.02381 0.04652 0.00000 0.04652 3.88647 R5 4.56131 0.02329 0.08165 0.00000 0.08165 4.64296 R6 4.56114 0.02334 0.08155 0.00000 0.08155 4.64270 R7 2.24657 0.01377 0.03544 0.00000 0.03544 2.28201 R8 2.24618 0.01401 0.03522 0.00000 0.03522 2.28140 R9 2.24599 0.01393 0.03510 0.00000 0.03510 2.28110 R10 2.24639 0.01396 0.03534 0.00000 0.03534 2.28173 R11 4.09871 0.07717 0.14277 0.00000 0.14277 4.24148 R12 4.09824 0.07735 0.14250 0.00000 0.14250 4.24075 R13 4.09816 0.07708 0.14245 0.00000 0.14245 4.24061 R14 4.09863 0.07732 0.14273 0.00000 0.14273 4.24135 R15 4.09865 0.07710 0.14274 0.00000 0.14274 4.24140 R16 4.09799 0.07715 0.14235 0.00000 0.14235 4.24034 A1 1.57066 -0.00001 -0.00010 0.00000 -0.00017 1.57049 A2 1.57211 0.00008 0.00079 0.00000 0.00085 1.57295 A3 1.55879 -0.00019 -0.00696 0.00000 -0.00676 1.55203 A4 1.57302 0.00043 0.00138 0.00000 0.00157 1.57460 A5 1.57071 -0.00003 -0.00002 0.00000 0.00005 1.57077 A6 1.54923 -0.00072 -0.01264 0.00000 -0.01265 1.53658 A7 1.59416 0.00082 0.01368 0.00000 0.01367 1.60782 A8 1.56971 -0.00003 -0.00066 0.00000 -0.00073 1.56898 A9 1.58388 0.00006 0.00759 0.00000 0.00739 1.59126 A10 1.56749 -0.00030 -0.00201 0.00000 -0.00220 1.56529 A11 1.59146 0.00080 0.01211 0.00000 0.01213 1.60359 A12 1.54836 -0.00090 -0.01314 0.00000 -0.01313 1.53523 A13 1.97784 0.01701 0.03872 0.00000 0.03722 2.01506 A14 1.99632 0.01838 0.04934 0.00000 0.04734 2.04367 A15 2.00323 0.01842 0.05335 0.00000 0.05124 2.05447 A16 1.82498 -0.02060 -0.05072 0.00000 -0.05185 1.77313 A17 1.82400 -0.02056 -0.05137 0.00000 -0.05267 1.77133 A18 1.81751 -0.02108 -0.05552 0.00000 -0.05763 1.75988 A19 1.98317 0.01779 0.04176 0.00000 0.04007 2.02324 A20 1.98555 0.01758 0.04316 0.00000 0.04145 2.02700 A21 2.00832 0.01856 0.05630 0.00000 0.05410 2.06243 A22 1.82723 -0.02062 -0.04933 0.00000 -0.05028 1.77695 A23 1.81944 -0.02092 -0.05425 0.00000 -0.05602 1.76342 A24 1.82023 -0.02084 -0.05379 0.00000 -0.05559 1.76464 A25 3.14231 0.00001 0.00042 0.00000 0.00042 3.14274 A26 3.14571 -0.00005 0.00241 0.00000 0.00241 3.14813 A27 3.13997 -0.00003 -0.00095 0.00000 -0.00095 3.13901 A28 3.14482 -0.00011 0.00189 0.00000 0.00189 3.14671 A29 3.14267 -0.00013 0.00063 0.00000 0.00063 3.14331 A30 3.14251 -0.00007 0.00054 0.00000 0.00054 3.14306 A31 3.14338 0.00010 0.00104 0.00000 0.00102 3.14440 A32 3.14196 0.00011 0.00022 0.00000 0.00022 3.14218 A33 3.14160 0.00005 0.00000 0.00000 0.00000 3.14160 A34 3.14189 0.00001 0.00017 0.00000 0.00017 3.14206 A35 3.14226 0.00015 0.00039 0.00000 0.00039 3.14266 D1 -0.72719 -0.00007 -0.00061 0.00000 -0.00070 -0.72789 D2 -2.81701 0.00043 0.00214 0.00000 0.00220 -2.81481 D3 1.36657 -0.00027 -0.00095 0.00000 -0.00095 1.36562 D4 0.84373 -0.00007 -0.00050 0.00000 -0.00049 0.84324 D5 -1.24609 0.00043 0.00225 0.00000 0.00241 -1.24368 D6 2.93749 -0.00027 -0.00084 0.00000 -0.00073 2.93675 D7 2.41416 -0.00011 -0.00075 0.00000 -0.00085 2.41331 D8 0.32434 0.00039 0.00200 0.00000 0.00205 0.32639 D9 -1.77527 -0.00032 -0.00109 0.00000 -0.00110 -1.77637 D10 -2.29904 -0.00013 -0.00119 0.00000 -0.00118 -2.30023 D11 1.89432 0.00037 0.00156 0.00000 0.00172 1.89604 D12 -0.20529 -0.00033 -0.00153 0.00000 -0.00143 -0.20672 D13 2.96349 0.00033 0.00250 0.00000 0.00269 2.96618 D14 -1.23171 -0.00040 -0.00135 0.00000 -0.00137 -1.23308 D15 0.86401 -0.00008 -0.00061 0.00000 -0.00073 0.86329 D16 0.87231 0.00075 0.00441 0.00000 0.00466 0.87697 D17 2.96030 0.00002 0.00056 0.00000 0.00060 2.96089 D18 -1.22716 0.00033 0.00130 0.00000 0.00124 -1.22592 D19 -1.22974 0.00003 -0.00021 0.00000 -0.00028 -1.23002 D20 0.85825 -0.00071 -0.00407 0.00000 -0.00434 0.85390 D21 2.95397 -0.00039 -0.00332 0.00000 -0.00370 2.95027 D22 -2.59563 0.00028 0.00117 0.00000 0.00120 -2.59442 D23 -0.50689 -0.00038 -0.00221 0.00000 -0.00229 -0.50918 D24 1.59181 -0.00002 0.00041 0.00000 0.00055 1.59236 D25 2.11685 0.00028 0.00123 0.00000 0.00128 2.11813 D26 -2.07760 -0.00038 -0.00214 0.00000 -0.00221 -2.07981 D27 0.02111 -0.00002 0.00047 0.00000 0.00063 0.02173 D28 0.54621 0.00032 0.00132 0.00000 0.00136 0.54757 D29 2.63495 -0.00034 -0.00206 0.00000 -0.00214 2.63281 D30 -1.54953 0.00002 0.00056 0.00000 0.00070 -1.54883 D31 -1.02357 0.00034 0.00192 0.00000 0.00197 -1.02161 D32 1.06517 -0.00032 -0.00146 0.00000 -0.00153 1.06363 D33 -3.11932 0.00004 0.00116 0.00000 0.00131 -3.11801 Item Value Threshold Converged? Maximum Force 0.077351 0.002500 NO RMS Force 0.022992 0.001667 NO Maximum Displacement 0.295932 0.010000 NO RMS Displacement 0.089788 0.006667 NO Predicted change in Energy=-5.884830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.233700 -0.158247 0.368093 2 8 0 4.299255 0.496322 -2.073200 3 8 0 4.145555 1.501091 2.428429 4 8 0 0.172513 -0.818383 2.811603 5 8 0 0.314023 -1.813577 -1.688312 6 6 0 3.535315 0.253256 -1.170103 7 6 0 3.440924 0.883182 1.667397 8 6 0 0.933956 -0.572453 1.907820 9 6 0 1.022615 -1.197855 -0.928911 10 15 0 1.072089 1.952926 -0.111717 11 15 0 3.414547 -2.265578 0.816054 12 17 0 2.401171 3.703757 -0.565465 13 17 0 -0.238488 2.789098 1.506681 14 17 0 -0.335669 1.995783 -1.858733 15 17 0 2.156498 -3.945239 1.611987 16 17 0 4.412188 -3.233853 -0.945965 17 17 0 5.093215 -2.243373 2.304889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.264183 0.000000 3 O 3.263981 4.614959 0.000000 4 O 3.264202 6.528380 4.616475 0.000000 5 O 3.264059 4.622320 6.528033 4.610821 0.000000 6 C 2.056596 1.207588 3.857320 5.320793 3.862261 7 C 2.056734 3.857260 1.207264 3.858373 5.320789 8 C 2.057100 5.321282 3.858107 1.207104 3.854461 9 C 2.056632 3.862124 5.320601 3.854623 1.207437 10 P 2.456951 4.047679 4.012815 4.127371 4.152934 11 P 2.456810 4.093726 4.161961 4.072760 4.011160 12 Cl 3.976764 4.020402 4.105852 6.068052 6.004827 13 Cl 4.011850 6.217997 4.661374 3.858194 5.630086 14 Cl 4.024954 4.876156 6.221402 5.476296 3.868122 15 Cl 3.986796 6.156255 5.855376 3.892622 4.339432 16 Cl 3.991480 3.898412 5.820423 6.158625 4.400365 17 Cl 4.034322 5.225319 3.864496 5.147880 6.242680 6 7 8 9 10 6 C 0.000000 7 C 2.908113 0.000000 8 C 4.113694 2.908877 0.000000 9 C 2.911625 4.113362 2.906206 0.000000 10 P 3.174357 3.149758 3.236534 3.255406 0.000000 11 P 3.209974 3.261927 3.195616 3.147425 4.913618 12 Cl 3.682096 3.744650 5.153235 5.104734 2.244494 13 Cl 5.276103 4.146856 3.582675 4.839244 2.244106 14 Cl 4.300597 5.285274 4.732305 3.592885 2.244033 15 Cl 5.221927 4.996646 3.599696 3.910240 6.239827 16 Cl 3.602648 4.972222 5.227355 3.954085 6.225343 17 Cl 4.553655 3.593300 4.499897 5.302864 6.294311 11 12 13 14 15 11 P 0.000000 12 Cl 6.210354 0.000000 13 Cl 6.274662 3.478245 0.000000 14 Cl 6.275174 3.475631 3.459018 0.000000 15 Cl 2.244428 7.956652 7.148310 7.317960 0.000000 16 Cl 2.244450 7.233216 7.995011 7.122105 3.483866 17 Cl 2.243891 7.131226 7.374954 8.048538 3.464212 16 17 16 Cl 0.000000 17 Cl 3.465963 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 0.000087 0.013222 -0.007625 2 8 0 -0.049002 -3.099280 0.974623 3 8 0 -0.155221 -0.967287 -3.116975 4 8 0 0.056443 3.125186 -0.991251 5 8 0 0.148995 1.000693 3.099915 6 6 0 -0.029968 -1.947719 0.611562 7 6 0 -0.092811 -0.604752 -1.967123 8 6 0 0.033638 1.974336 -0.627763 9 6 0 0.090028 0.634869 1.950741 10 15 0 -2.456695 0.011600 0.021127 11 15 0 2.456672 -0.018140 -0.018741 12 17 0 -3.429796 -1.837681 -0.798011 13 17 0 -3.493573 1.622343 -1.147804 14 17 0 -3.477186 0.210230 2.009803 15 17 0 3.464971 1.929231 0.459311 16 17 0 3.434343 -1.412717 1.443063 17 17 0 3.500161 -0.586237 -1.922275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2927371 0.1345190 0.1343162 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 992.5383135129 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.478251930 A.U. after 14 cycles Convg = 0.5050D-08 -V/T = 2.2349 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5120. 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 0.000451495 0.000150984 -0.000466648 2 8 -0.017808637 -0.005704869 0.021154377 3 8 -0.016022521 -0.014365206 -0.017341983 4 8 0.017384083 0.005698181 -0.020696206 5 8 0.016194984 0.014400785 0.017502289 6 6 0.027094025 0.008324337 -0.031910594 7 6 0.025173333 0.020754949 0.026808116 8 6 -0.026698911 -0.008197661 0.031398234 9 6 -0.025271753 -0.020868202 -0.027006732 10 15 0.027269580 -0.056156217 0.011893984 11 15 -0.028529728 0.055934735 -0.009836237 12 17 0.022777019 0.037372398 -0.009394286 13 17 -0.026720212 0.020407675 0.030083058 14 17 -0.028473433 0.004941082 -0.034272108 15 17 -0.021562877 -0.036359024 0.015453830 16 17 0.020674160 -0.022812590 -0.032456854 17 17 0.034069394 -0.003521358 0.029087762 ------------------------------------------------------------------- Cartesian Forces: Max 0.056156217 RMS 0.024433919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044904017 RMS 0.014184441 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.750 Quartic linear search produced a step of 1.00019. Iteration 1 RMS(Cart)= 0.08832736 RMS(Int)= 0.00104769 Iteration 2 RMS(Cart)= 0.00219285 RMS(Int)= 0.00052484 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00052484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88640 0.01445 0.04650 0.00000 0.04650 3.93291 R2 3.88666 0.01459 0.04660 0.00000 0.04660 3.93326 R3 3.88736 0.01440 0.04686 0.00000 0.04686 3.93421 R4 3.88647 0.01461 0.04653 0.00000 0.04653 3.93300 R5 4.64296 0.00840 0.08167 0.00000 0.08167 4.72463 R6 4.64270 0.00844 0.08157 0.00000 0.08157 4.72427 R7 2.28201 -0.02823 0.03545 0.00000 0.03545 2.31746 R8 2.28140 -0.02764 0.03522 0.00000 0.03522 2.31662 R9 2.28110 -0.02762 0.03511 0.00000 0.03511 2.31621 R10 2.28173 -0.02786 0.03534 0.00000 0.03534 2.31707 R11 4.24148 0.04454 0.14280 0.00000 0.14280 4.38428 R12 4.24075 0.04490 0.14253 0.00000 0.14253 4.38327 R13 4.24061 0.04464 0.14248 0.00000 0.14248 4.38309 R14 4.24135 0.04477 0.14275 0.00000 0.14275 4.38411 R15 4.24140 0.04451 0.14277 0.00000 0.14277 4.38416 R16 4.24034 0.04476 0.14238 0.00000 0.14238 4.38272 A1 1.57049 0.00003 -0.00017 0.00000 -0.00023 1.57026 A2 1.57295 -0.00005 0.00085 0.00000 0.00091 1.57386 A3 1.55203 0.00139 -0.00676 0.00000 -0.00657 1.54546 A4 1.57460 -0.00008 0.00157 0.00000 0.00177 1.57637 A5 1.57077 -0.00005 0.00005 0.00000 0.00013 1.57090 A6 1.53658 0.00248 -0.01265 0.00000 -0.01266 1.52392 A7 1.60782 -0.00254 0.01367 0.00000 0.01366 1.62148 A8 1.56898 0.00007 -0.00073 0.00000 -0.00080 1.56818 A9 1.59126 -0.00156 0.00739 0.00000 0.00719 1.59846 A10 1.56529 0.00024 -0.00220 0.00000 -0.00239 1.56290 A11 1.60359 -0.00237 0.01213 0.00000 0.01214 1.61573 A12 1.53523 0.00242 -0.01313 0.00000 -0.01312 1.52211 A13 2.01506 0.00766 0.03723 0.00000 0.03602 2.05109 A14 2.04367 0.00742 0.04735 0.00000 0.04574 2.08941 A15 2.05447 0.00670 0.05125 0.00000 0.04954 2.10402 A16 1.77313 -0.00930 -0.05186 0.00000 -0.05270 1.72043 A17 1.77133 -0.00904 -0.05268 0.00000 -0.05368 1.71765 A18 1.75988 -0.00846 -0.05764 0.00000 -0.05927 1.70062 A19 2.02324 0.00794 0.04008 0.00000 0.03873 2.06197 A20 2.02700 0.00752 0.04145 0.00000 0.04007 2.06707 A21 2.06243 0.00651 0.05411 0.00000 0.05233 2.11476 A22 1.77695 -0.00960 -0.05029 0.00000 -0.05099 1.72595 A23 1.76342 -0.00869 -0.05603 0.00000 -0.05739 1.70603 A24 1.76464 -0.00873 -0.05560 0.00000 -0.05701 1.70763 A25 3.14274 -0.00011 0.00042 0.00000 0.00042 3.14316 A26 3.14813 -0.00057 0.00242 0.00000 0.00242 3.15054 A27 3.13901 0.00018 -0.00095 0.00000 -0.00095 3.13806 A28 3.14671 -0.00055 0.00189 0.00000 0.00189 3.14860 A29 3.14331 -0.00016 0.00063 0.00000 0.00064 3.14394 A30 3.14306 -0.00012 0.00054 0.00000 0.00055 3.14360 A31 3.14440 -0.00006 0.00102 0.00000 0.00100 3.14539 A32 3.14218 0.00007 0.00022 0.00000 0.00022 3.14240 A33 3.14160 0.00005 0.00000 0.00000 0.00000 3.14161 A34 3.14206 -0.00001 0.00017 0.00000 0.00017 3.14224 A35 3.14266 0.00009 0.00039 0.00000 0.00039 3.14305 D1 -0.72789 0.00004 -0.00070 0.00000 -0.00079 -0.72868 D2 -2.81481 0.00029 0.00220 0.00000 0.00224 -2.81257 D3 1.36562 -0.00028 -0.00095 0.00000 -0.00094 1.36468 D4 0.84324 -0.00002 -0.00049 0.00000 -0.00047 0.84277 D5 -1.24368 0.00023 0.00241 0.00000 0.00255 -1.24113 D6 2.93675 -0.00035 -0.00073 0.00000 -0.00063 2.93613 D7 2.41331 0.00003 -0.00085 0.00000 -0.00094 2.41237 D8 0.32639 0.00028 0.00205 0.00000 0.00208 0.32847 D9 -1.77637 -0.00030 -0.00110 0.00000 -0.00109 -1.77746 D10 -2.30023 0.00000 -0.00118 0.00000 -0.00117 -2.30140 D11 1.89604 0.00025 0.00172 0.00000 0.00185 1.89789 D12 -0.20672 -0.00033 -0.00143 0.00000 -0.00133 -0.20804 D13 2.96618 0.00001 0.00269 0.00000 0.00286 2.96904 D14 -1.23308 -0.00041 -0.00137 0.00000 -0.00137 -1.23445 D15 0.86329 0.00004 -0.00073 0.00000 -0.00083 0.86246 D16 0.87697 0.00033 0.00466 0.00000 0.00485 0.88182 D17 2.96089 -0.00008 0.00060 0.00000 0.00062 2.96152 D18 -1.22592 0.00036 0.00124 0.00000 0.00116 -1.22476 D19 -1.23002 0.00012 -0.00028 0.00000 -0.00034 -1.23036 D20 0.85390 -0.00030 -0.00434 0.00000 -0.00457 0.84933 D21 2.95027 0.00015 -0.00370 0.00000 -0.00403 2.94624 D22 -2.59442 0.00026 0.00120 0.00000 0.00123 -2.59320 D23 -0.50918 -0.00017 -0.00229 0.00000 -0.00236 -0.51154 D24 1.59236 -0.00014 0.00055 0.00000 0.00067 1.59303 D25 2.11813 0.00024 0.00128 0.00000 0.00132 2.11945 D26 -2.07981 -0.00019 -0.00222 0.00000 -0.00227 -2.08208 D27 0.02173 -0.00015 0.00063 0.00000 0.00076 0.02250 D28 0.54757 0.00027 0.00136 0.00000 0.00138 0.54895 D29 2.63281 -0.00016 -0.00214 0.00000 -0.00220 2.63061 D30 -1.54883 -0.00013 0.00070 0.00000 0.00083 -1.54800 D31 -1.02161 0.00022 0.00197 0.00000 0.00200 -1.01961 D32 1.06363 -0.00021 -0.00153 0.00000 -0.00159 1.06205 D33 -3.11801 -0.00017 0.00131 0.00000 0.00145 -3.11656 Item Value Threshold Converged? Maximum Force 0.044904 0.002500 NO RMS Force 0.014184 0.001667 NO Maximum Displacement 0.303065 0.010000 NO RMS Displacement 0.089943 0.006667 NO Predicted change in Energy=-2.069854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.231528 -0.158553 0.372161 2 8 0 4.318830 0.515966 -2.103335 3 8 0 4.146879 1.558035 2.451288 4 8 0 0.150320 -0.840780 2.850707 5 8 0 0.305235 -1.869650 -1.701548 6 6 0 3.545216 0.264613 -1.185583 7 6 0 3.440473 0.916018 1.682104 8 6 0 0.920455 -0.585453 1.932012 9 6 0 1.017205 -1.230631 -0.934624 10 15 0 1.055265 1.991980 -0.120231 11 15 0 3.433511 -2.304040 0.821602 12 17 0 2.365996 3.845788 -0.597787 13 17 0 -0.319027 2.944958 1.487055 14 17 0 -0.417267 2.148491 -1.905423 15 17 0 2.206925 -4.094544 1.641262 16 17 0 4.487317 -3.371592 -0.948207 17 17 0 5.184547 -2.403748 2.339094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.307550 0.000000 3 O 3.307266 4.675475 0.000000 4 O 3.307575 6.615117 4.678283 0.000000 5 O 3.307375 4.686314 6.614627 4.669647 0.000000 6 C 2.081205 1.226347 3.906631 5.388771 3.913921 7 C 2.081394 3.906546 1.225903 3.908591 5.388763 8 C 2.081896 5.389444 3.908196 1.225684 3.902616 9 C 2.081254 3.913721 5.388498 3.902846 1.226140 10 P 2.500167 4.094164 4.044638 4.203561 4.239728 11 P 2.499975 4.158303 4.252104 4.127680 4.042412 12 Cl 4.122333 4.143423 4.207400 6.226176 6.175051 13 Cl 4.168945 6.348278 4.774685 4.051129 5.808386 14 Cl 4.186401 5.013474 6.337270 5.646120 4.087668 15 Cl 4.135607 6.303884 6.030855 4.034770 4.443080 16 Cl 4.141929 4.059042 5.997807 6.296531 4.507013 17 Cl 4.198815 5.386035 4.096958 5.296042 6.357652 6 7 8 9 10 6 C 0.000000 7 C 2.942605 0.000000 8 C 4.163098 2.944038 0.000000 9 C 2.947808 4.162642 2.939935 0.000000 10 P 3.212263 3.177314 3.297429 3.324140 0.000000 11 P 3.261786 3.333059 3.240679 3.174125 4.999889 12 Cl 3.815872 3.864707 5.303336 5.263338 2.320061 13 Cl 5.409217 4.276504 3.768038 5.008552 2.319529 14 Cl 4.446171 5.410313 4.897944 3.797187 2.319430 15 Cl 5.365102 5.160334 3.748768 4.031454 6.440105 16 Cl 3.763760 5.137900 5.364768 4.077447 6.421249 17 Cl 4.714966 3.807135 4.653428 5.427722 6.513192 11 12 13 14 15 11 P 0.000000 12 Cl 6.401144 0.000000 13 Cl 6.486629 3.516734 0.000000 14 Cl 6.487695 3.512447 3.486104 0.000000 15 Cl 2.319970 8.251517 7.480562 7.644661 0.000000 16 Cl 2.320000 7.530828 8.302425 7.445973 3.525365 17 Cl 2.319235 7.458298 7.721655 8.373716 3.494567 16 17 16 Cl 0.000000 17 Cl 3.497028 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 0.000121 0.018433 -0.010356 2 8 0 -0.067679 -3.153970 0.922999 3 8 0 -0.214689 -0.911427 -3.176935 4 8 0 0.077990 3.190053 -0.945673 5 8 0 0.206081 0.958097 3.154031 6 6 0 -0.041326 -1.977626 0.577387 7 6 0 -0.128177 -0.566990 -2.003599 8 6 0 0.046406 2.014714 -0.599432 9 6 0 0.124339 0.609002 1.981482 10 15 0 -2.499736 0.015883 0.028958 11 15 0 2.499688 -0.023737 -0.026609 12 17 0 -3.583515 -1.844477 -0.835430 13 17 0 -3.669282 1.660063 -1.115179 14 17 0 -3.647437 0.174143 2.038308 15 17 0 3.630518 1.933297 0.496366 16 17 0 3.589642 -1.466887 1.426566 17 17 0 3.678579 -0.561611 -1.950084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2862835 0.1251879 0.1249049 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 970.1062958709 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5067. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.503363263 A.U. after 14 cycles Convg = 0.6078D-08 -V/T = 2.2361 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5067. 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 0.000605737 0.000162468 -0.000706784 2 8 -0.041030287 -0.013413606 0.048779162 3 8 -0.036876173 -0.033968968 -0.040234091 4 8 0.040280771 0.013474061 -0.048132544 5 8 0.037334590 0.033946750 0.040372341 6 6 0.045150540 0.014092368 -0.053258138 7 6 0.041568528 0.035510350 0.044628237 8 6 -0.044420114 -0.014070784 0.052515125 9 6 -0.041931343 -0.035531400 -0.044846186 10 15 0.012145545 -0.028682309 0.005647377 11 15 -0.013219259 0.028501838 -0.004016042 12 17 0.010973246 0.016043331 -0.003992831 13 17 -0.011534860 0.008642507 0.014435825 14 17 -0.012368350 0.001207213 -0.015911447 15 17 -0.010574966 -0.015866033 0.006540331 16 17 0.008569587 -0.009554446 -0.015175950 17 17 0.015326809 -0.000493342 0.013355613 ------------------------------------------------------------------- Cartesian Forces: Max 0.053258138 RMS 0.028397052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065136832 RMS 0.015180944 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00230 0.00230 0.02939 0.03029 0.03229 Eigenvalues --- 0.03277 0.06413 0.06421 0.10107 0.14149 Eigenvalues --- 0.14214 0.17620 0.17914 0.18573 0.18573 Eigenvalues --- 0.18573 0.18976 0.21084 0.24996 0.24996 Eigenvalues --- 0.24997 0.24999 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 0.25023 Eigenvalues --- 0.26000 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 1.29895 1.29895 1.29895 1.30428 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19084500D-02. Quartic linear search produced a step of 0.29868. Iteration 1 RMS(Cart)= 0.03207141 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00023378 RMS(Int)= 0.00008266 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93291 0.00609 0.01389 0.02233 0.03622 3.96912 R2 3.93326 0.00629 0.01392 0.02335 0.03727 3.97053 R3 3.93421 0.00601 0.01400 0.02194 0.03593 3.97014 R4 3.93300 0.00631 0.01390 0.02344 0.03734 3.97034 R5 4.72463 -0.00206 0.02439 -0.02224 0.00215 4.72678 R6 4.72427 -0.00205 0.02436 -0.02216 0.00220 4.72647 R7 2.31746 -0.06514 0.01059 -0.05509 -0.04450 2.27296 R8 2.31662 -0.06428 0.01052 -0.05441 -0.04388 2.27274 R9 2.31621 -0.06419 0.01049 -0.05433 -0.04384 2.27237 R10 2.31707 -0.06462 0.01056 -0.05468 -0.04412 2.27295 R11 4.38428 0.01984 0.04265 0.05055 0.09320 4.47748 R12 4.38327 0.02039 0.04257 0.05238 0.09495 4.47822 R13 4.38309 0.02018 0.04256 0.05180 0.09436 4.47744 R14 4.38411 0.02014 0.04264 0.05154 0.09418 4.47829 R15 4.38416 0.01986 0.04264 0.05068 0.09332 4.47748 R16 4.38272 0.02034 0.04253 0.05229 0.09482 4.47753 A1 1.57026 0.00009 -0.00007 0.00009 -0.00002 1.57023 A2 1.57386 -0.00013 0.00027 -0.00060 -0.00028 1.57358 A3 1.54546 0.00222 -0.00196 0.00958 0.00762 1.55309 A4 1.57637 -0.00055 0.00053 -0.00129 -0.00075 1.57561 A5 1.57090 -0.00009 0.00004 0.00003 0.00012 1.57101 A6 1.52392 0.00430 -0.00378 0.01666 0.01288 1.53680 A7 1.62148 -0.00440 0.00408 -0.01701 -0.01294 1.60854 A8 1.56818 0.00013 -0.00024 0.00047 0.00019 1.56837 A9 1.59846 -0.00234 0.00215 -0.00994 -0.00780 1.59065 A10 1.56290 0.00068 -0.00071 0.00165 0.00093 1.56383 A11 1.61573 -0.00420 0.00363 -0.01640 -0.01277 1.60296 A12 1.52211 0.00431 -0.00392 0.01672 0.01280 1.53492 A13 2.05109 0.00077 0.01076 -0.00300 0.00761 2.05870 A14 2.08941 -0.00010 0.01366 -0.00355 0.00986 2.09927 A15 2.10402 -0.00087 0.01480 -0.00561 0.00892 2.11294 A16 1.72043 -0.00056 -0.01574 0.00091 -0.01493 1.70551 A17 1.71765 -0.00026 -0.01603 0.00287 -0.01329 1.70436 A18 1.70062 0.00104 -0.01770 0.01168 -0.00630 1.69432 A19 2.06197 0.00078 0.01157 -0.00199 0.00939 2.07136 A20 2.06707 0.00033 0.01197 -0.00372 0.00805 2.07512 A21 2.11476 -0.00110 0.01563 -0.00570 0.00964 2.12440 A22 1.72595 -0.00098 -0.01523 -0.00168 -0.01698 1.70897 A23 1.70603 0.00053 -0.01714 0.00846 -0.00890 1.69714 A24 1.70763 0.00041 -0.01703 0.00772 -0.00953 1.69810 A25 3.14316 -0.00020 0.00013 -0.00080 -0.00067 3.14249 A26 3.15054 -0.00081 0.00072 -0.00304 -0.00232 3.14822 A27 3.13806 0.00026 -0.00028 0.00098 0.00069 3.13875 A28 3.14860 -0.00074 0.00056 -0.00279 -0.00223 3.14637 A29 3.14394 -0.00013 0.00019 -0.00038 -0.00019 3.14375 A30 3.14360 -0.00010 0.00016 -0.00030 -0.00013 3.14347 A31 3.14539 -0.00011 0.00030 -0.00034 -0.00005 3.14534 A32 3.14240 0.00005 0.00006 0.00016 0.00022 3.14262 A33 3.14161 0.00005 0.00000 0.00017 0.00018 3.14178 A34 3.14224 -0.00001 0.00005 -0.00003 0.00002 3.14226 A35 3.14305 0.00007 0.00012 0.00025 0.00037 3.14342 D1 -0.72868 0.00011 -0.00024 0.00006 -0.00020 -0.72888 D2 -2.81257 0.00028 0.00067 0.00482 0.00549 -2.80709 D3 1.36468 -0.00034 -0.00028 -0.00386 -0.00418 1.36050 D4 0.84277 -0.00002 -0.00014 -0.00072 -0.00081 0.84196 D5 -1.24113 0.00016 0.00076 0.00404 0.00488 -1.23625 D6 2.93613 -0.00047 -0.00019 -0.00465 -0.00479 2.93134 D7 2.41237 0.00012 -0.00028 0.00024 -0.00007 2.41230 D8 0.32847 0.00029 0.00062 0.00500 0.00562 0.33409 D9 -1.77746 -0.00033 -0.00033 -0.00369 -0.00405 -1.78151 D10 -2.30140 0.00003 -0.00035 -0.00019 -0.00048 -2.30189 D11 1.89789 0.00021 0.00055 0.00457 0.00520 1.90309 D12 -0.20804 -0.00042 -0.00040 -0.00411 -0.00447 -0.21251 D13 2.96904 -0.00014 0.00085 0.00152 0.00236 2.97140 D14 -1.23445 -0.00048 -0.00041 -0.00589 -0.00635 -1.24080 D15 0.86246 0.00011 -0.00025 0.00006 -0.00021 0.86225 D16 0.88182 0.00021 0.00145 0.00712 0.00857 0.89039 D17 2.96152 -0.00013 0.00019 -0.00030 -0.00014 2.96137 D18 -1.22476 0.00046 0.00035 0.00566 0.00600 -1.21876 D19 -1.23036 0.00019 -0.00010 0.00153 0.00141 -1.22895 D20 0.84933 -0.00015 -0.00137 -0.00588 -0.00730 0.84203 D21 2.94624 0.00044 -0.00120 0.00007 -0.00116 2.94508 D22 -2.59320 0.00030 0.00037 0.00421 0.00459 -2.58861 D23 -0.51154 -0.00011 -0.00070 -0.00348 -0.00419 -0.51573 D24 1.59303 -0.00023 0.00020 -0.00111 -0.00090 1.59213 D25 2.11945 0.00027 0.00039 0.00427 0.00471 2.12416 D26 -2.08208 -0.00014 -0.00068 -0.00341 -0.00407 -2.08615 D27 0.02250 -0.00026 0.00023 -0.00104 -0.00078 0.02172 D28 0.54895 0.00029 0.00041 0.00402 0.00446 0.55341 D29 2.63061 -0.00012 -0.00066 -0.00366 -0.00432 2.62629 D30 -1.54800 -0.00024 0.00025 -0.00129 -0.00103 -1.54903 D31 -1.01961 0.00022 0.00060 0.00376 0.00440 -1.01520 D32 1.06205 -0.00019 -0.00047 -0.00393 -0.00438 1.05767 D33 -3.11656 -0.00031 0.00043 -0.00155 -0.00109 -3.11765 Item Value Threshold Converged? Maximum Force 0.065137 0.002500 NO RMS Force 0.015181 0.001667 NO Maximum Displacement 0.099384 0.010000 NO RMS Displacement 0.032139 0.006667 NO Predicted change in Energy=-1.203880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.234323 -0.157590 0.369155 2 8 0 4.324141 0.507420 -2.100929 3 8 0 4.164395 1.530036 2.452827 4 8 0 0.149988 -0.829880 2.842204 5 8 0 0.294126 -1.839990 -1.709359 6 6 0 3.563139 0.264395 -1.201745 7 6 0 3.464426 0.911470 1.695292 8 6 0 0.907895 -0.583114 1.941841 9 6 0 0.999337 -1.224228 -0.954229 10 15 0 1.043973 1.987046 -0.120874 11 15 0 3.439513 -2.300404 0.829116 12 17 0 2.355556 3.898380 -0.611289 13 17 0 -0.359639 2.974927 1.513074 14 17 0 -0.461072 2.161304 -1.942506 15 17 0 2.204742 -4.143521 1.662333 16 17 0 4.519356 -3.413912 -0.961976 17 17 0 5.229209 -2.415482 2.377614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.303165 0.000000 3 O 3.303778 4.669899 0.000000 4 O 3.303392 6.606549 4.672931 0.000000 5 O 3.303794 4.680244 6.607560 4.664528 0.000000 6 C 2.100369 1.202796 3.913982 5.403754 3.920785 7 C 2.101115 3.913267 1.202680 3.915764 5.404903 8 C 2.100910 5.404072 3.915521 1.202485 3.909950 9 C 2.101012 3.920185 5.404775 3.910218 1.202791 10 P 2.501305 4.107240 4.070605 4.184986 4.210910 11 P 2.501139 4.153505 4.223051 4.127462 4.068083 12 Cl 4.174549 4.194396 4.274314 6.256803 6.195493 13 Cl 4.224908 6.409946 4.841253 4.062371 5.830515 14 Cl 4.241013 5.065441 6.411895 5.675739 4.078606 15 Cl 4.190565 6.347067 6.054286 4.073614 4.508328 16 Cl 4.194868 4.088053 6.019095 6.343531 4.570381 17 Cl 4.254566 5.424007 4.087371 5.341205 6.433474 6 7 8 9 10 6 C 0.000000 7 C 2.970063 0.000000 8 C 4.201277 2.971602 0.000000 9 C 2.974952 4.202122 2.967594 0.000000 10 P 3.237593 3.211529 3.298338 3.317944 0.000000 11 P 3.273816 3.326712 3.255200 3.208260 5.002331 12 Cl 3.874627 3.933388 5.357050 5.310183 2.369379 13 Cl 5.486840 4.349084 3.801334 5.056412 2.369772 14 Cl 4.510128 5.495925 4.949146 3.817238 2.369361 15 Cl 5.429357 5.209685 3.799531 4.101424 6.489304 16 Cl 3.808121 5.184870 5.430306 4.145517 6.477352 17 Cl 4.771723 3.827353 4.713940 5.514715 6.568173 11 12 13 14 15 11 P 0.000000 12 Cl 6.455590 0.000000 13 Cl 6.536854 3.569029 0.000000 14 Cl 6.542422 3.566926 3.551522 0.000000 15 Cl 2.369809 8.358485 7.567736 7.736423 0.000000 16 Cl 2.369382 7.633782 8.411167 7.539836 3.574460 17 Cl 2.369409 7.553561 7.812756 8.484674 3.556001 16 17 16 Cl 0.000000 17 Cl 3.557192 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 0.000003 0.012883 -0.009834 2 8 0 -0.051486 -3.103200 1.084824 3 8 0 -0.164777 -1.080880 -3.122948 4 8 0 0.060899 3.128423 -1.106236 5 8 0 0.156475 1.115593 3.100568 6 6 0 -0.032045 -1.968341 0.686783 7 6 0 -0.099730 -0.682954 -1.989871 8 6 0 0.036558 1.994236 -0.707491 9 6 0 0.095863 0.713198 1.968707 10 15 0 -2.501067 0.018285 0.024021 11 15 0 2.500887 -0.019828 -0.024148 12 17 0 -3.626634 -1.914269 -0.758468 13 17 0 -3.709626 1.621913 -1.234384 14 17 0 -3.695670 0.279152 2.053489 15 17 0 3.667184 1.996319 0.412769 16 17 0 3.636818 -1.397966 1.532891 17 17 0 3.727329 -0.663636 -1.946503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2813212 0.1226236 0.1224541 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.7026950075 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5043. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.519445035 A.U. after 15 cycles Convg = 0.7469D-08 -V/T = 2.2364 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5043. 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 0.000080531 0.000012702 -0.000077907 2 8 -0.013577954 -0.004401033 0.016139670 3 8 -0.012251952 -0.011225407 -0.013325299 4 8 0.013236863 0.004405977 -0.015816416 5 8 0.012425061 0.011228741 0.013428037 6 6 0.014622995 0.004346545 -0.017159371 7 6 0.013696300 0.010862081 0.014372331 8 6 -0.014311623 -0.004267612 0.016738687 9 6 -0.013674026 -0.010892859 -0.014655421 10 15 0.004926894 -0.012442524 0.002319606 11 15 -0.005389786 0.012335866 -0.001623221 12 17 0.004335949 0.005958982 -0.001459948 13 17 -0.004091683 0.002926133 0.005685528 14 17 -0.004445204 -0.000008148 -0.006060775 15 17 -0.004231568 -0.005771793 0.002344644 16 17 0.003027785 -0.003440788 -0.005921533 17 17 0.005621418 0.000373137 0.005071387 ------------------------------------------------------------------- Cartesian Forces: Max 0.017159371 RMS 0.009492577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021545591 RMS 0.005166453 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.34D+00 RLast= 2.63D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.02853 0.02942 0.03171 Eigenvalues --- 0.03218 0.06417 0.06422 0.10122 0.14134 Eigenvalues --- 0.14149 0.14555 0.17494 0.18573 0.18573 Eigenvalues --- 0.18574 0.19019 0.20966 0.24332 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25015 Eigenvalues --- 0.25320 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30385 1.11499 1.29895 1.29895 1.29896 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.74067946D-04. Quartic linear search produced a step of 0.53545. Iteration 1 RMS(Cart)= 0.02232096 RMS(Int)= 0.00008024 Iteration 2 RMS(Cart)= 0.00012672 RMS(Int)= 0.00003050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96912 0.00141 0.01939 -0.00464 0.01475 3.98387 R2 3.97053 0.00132 0.01995 -0.00594 0.01401 3.98455 R3 3.97014 0.00134 0.01924 -0.00502 0.01422 3.98436 R4 3.97034 0.00134 0.01999 -0.00587 0.01412 3.98446 R5 4.72678 -0.00350 0.00115 -0.02954 -0.02838 4.69840 R6 4.72647 -0.00349 0.00118 -0.02950 -0.02832 4.69815 R7 2.27296 -0.02155 -0.02383 0.00077 -0.02306 2.24989 R8 2.27274 -0.02130 -0.02350 0.00072 -0.02278 2.24996 R9 2.27237 -0.02109 -0.02347 0.00093 -0.02255 2.24982 R10 2.27295 -0.02146 -0.02363 0.00066 -0.02297 2.24998 R11 4.47748 0.00751 0.04990 0.00459 0.05449 4.53196 R12 4.47822 0.00756 0.05084 0.00392 0.05476 4.53298 R13 4.47744 0.00749 0.05052 0.00388 0.05441 4.53185 R14 4.47829 0.00752 0.05043 0.00411 0.05454 4.53283 R15 4.47748 0.00747 0.04997 0.00436 0.05433 4.53181 R16 4.47753 0.00755 0.05077 0.00393 0.05470 4.53223 A1 1.57023 0.00002 -0.00001 -0.00073 -0.00080 1.56943 A2 1.57358 -0.00013 -0.00015 -0.00161 -0.00170 1.57187 A3 1.55309 0.00124 0.00408 0.00327 0.00734 1.56043 A4 1.57561 -0.00051 -0.00040 -0.00169 -0.00210 1.57351 A5 1.57101 -0.00001 0.00006 0.00099 0.00112 1.57213 A6 1.53680 0.00271 0.00690 0.00773 0.01463 1.55143 A7 1.60854 -0.00281 -0.00693 -0.00820 -0.01513 1.59342 A8 1.56837 0.00012 0.00010 0.00135 0.00138 1.56975 A9 1.59065 -0.00136 -0.00418 -0.00376 -0.00793 1.58272 A10 1.56383 0.00063 0.00050 0.00218 0.00269 1.56652 A11 1.60296 -0.00262 -0.00684 -0.00733 -0.01416 1.58880 A12 1.53492 0.00271 0.00686 0.00776 0.01462 1.54954 A13 2.05870 -0.00005 0.00407 -0.00221 0.00186 2.06056 A14 2.09927 -0.00093 0.00528 -0.00526 0.00000 2.09927 A15 2.11294 -0.00136 0.00478 -0.00595 -0.00120 2.11173 A16 1.70551 0.00057 -0.00799 0.00369 -0.00429 1.70121 A17 1.70436 0.00077 -0.00712 0.00494 -0.00218 1.70218 A18 1.69432 0.00170 -0.00337 0.00878 0.00537 1.69969 A19 2.07136 -0.00025 0.00503 -0.00340 0.00162 2.07297 A20 2.07512 -0.00041 0.00431 -0.00302 0.00128 2.07641 A21 2.12440 -0.00166 0.00516 -0.00723 -0.00209 2.12231 A22 1.70897 0.00029 -0.00909 0.00270 -0.00638 1.70259 A23 1.69714 0.00139 -0.00476 0.00724 0.00246 1.69959 A24 1.69810 0.00133 -0.00510 0.00776 0.00264 1.70074 A25 3.14249 -0.00016 -0.00036 -0.00059 -0.00095 3.14154 A26 3.14822 -0.00071 -0.00124 -0.00268 -0.00392 3.14430 A27 3.13875 0.00022 0.00037 0.00082 0.00119 3.13995 A28 3.14637 -0.00065 -0.00119 -0.00244 -0.00363 3.14274 A29 3.14375 -0.00012 -0.00010 -0.00050 -0.00060 3.14315 A30 3.14347 -0.00010 -0.00007 -0.00045 -0.00052 3.14295 A31 3.14534 -0.00010 -0.00003 -0.00046 -0.00049 3.14485 A32 3.14262 0.00005 0.00012 0.00019 0.00031 3.14292 A33 3.14178 0.00004 0.00009 0.00016 0.00026 3.14204 A34 3.14226 0.00002 0.00001 0.00012 0.00013 3.14238 A35 3.14342 0.00004 0.00020 0.00013 0.00033 3.14375 D1 -0.72888 0.00004 -0.00011 0.00358 0.00345 -0.72543 D2 -2.80709 0.00011 0.00294 0.00511 0.00804 -2.79905 D3 1.36050 -0.00015 -0.00224 0.00314 0.00086 1.36136 D4 0.84196 -0.00003 -0.00043 0.00260 0.00224 0.84420 D5 -1.23625 0.00003 0.00261 0.00414 0.00683 -1.22942 D6 2.93134 -0.00023 -0.00256 0.00216 -0.00034 2.93100 D7 2.41230 0.00006 -0.00004 0.00387 0.00381 2.41611 D8 0.33409 0.00012 0.00301 0.00541 0.00840 0.34249 D9 -1.78151 -0.00014 -0.00217 0.00343 0.00123 -1.78028 D10 -2.30189 0.00008 -0.00026 0.00495 0.00477 -2.29712 D11 1.90309 0.00015 0.00279 0.00649 0.00936 1.91245 D12 -0.21251 -0.00011 -0.00239 0.00452 0.00219 -0.21032 D13 2.97140 -0.00010 0.00126 -0.00042 0.00080 2.97221 D14 -1.24080 -0.00023 -0.00340 -0.00214 -0.00559 -1.24639 D15 0.86225 0.00005 -0.00011 0.00006 -0.00007 0.86217 D16 0.89039 0.00007 0.00459 0.00149 0.00605 0.89644 D17 2.96137 -0.00005 -0.00008 -0.00022 -0.00035 2.96103 D18 -1.21876 0.00022 0.00321 0.00198 0.00517 -1.21359 D19 -1.22895 0.00007 0.00075 0.00000 0.00073 -1.22822 D20 0.84203 -0.00005 -0.00391 -0.00171 -0.00566 0.83637 D21 2.94508 0.00022 -0.00062 0.00049 -0.00014 2.94493 D22 -2.58861 0.00014 0.00246 -0.00326 -0.00078 -2.58939 D23 -0.51573 -0.00005 -0.00224 -0.00525 -0.00748 -0.52321 D24 1.59213 -0.00009 -0.00048 -0.00368 -0.00416 1.58797 D25 2.12416 0.00015 0.00252 -0.00242 0.00014 2.12430 D26 -2.08615 -0.00003 -0.00218 -0.00442 -0.00656 -2.09271 D27 0.02172 -0.00007 -0.00042 -0.00285 -0.00324 0.01847 D28 0.55341 0.00012 0.00239 -0.00356 -0.00115 0.55226 D29 2.62629 -0.00007 -0.00231 -0.00555 -0.00784 2.61844 D30 -1.54903 -0.00011 -0.00055 -0.00398 -0.00453 -1.55356 D31 -1.01520 0.00004 0.00236 -0.00477 -0.00238 -1.01758 D32 1.05767 -0.00014 -0.00234 -0.00676 -0.00907 1.04860 D33 -3.11765 -0.00019 -0.00058 -0.00520 -0.00575 -3.12340 Item Value Threshold Converged? Maximum Force 0.021546 0.002500 NO RMS Force 0.005166 0.001667 NO Maximum Displacement 0.070998 0.010000 NO RMS Displacement 0.022326 0.006667 NO Predicted change in Energy=-2.413268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236034 -0.157161 0.366799 2 8 0 4.331285 0.498235 -2.095362 3 8 0 4.183806 1.493211 2.456507 4 8 0 0.144540 -0.818395 2.830890 5 8 0 0.284219 -1.802419 -1.723115 6 6 0 3.574582 0.261354 -1.207218 7 6 0 3.482068 0.895922 1.702583 8 6 0 0.898996 -0.578477 1.941702 9 6 0 0.988985 -1.207682 -0.969980 10 15 0 1.041276 1.968541 -0.118537 11 15 0 3.437998 -2.282985 0.832756 12 17 0 2.354378 3.911232 -0.621666 13 17 0 -0.371363 2.968431 1.542390 14 17 0 -0.484377 2.134675 -1.961338 15 17 0 2.194212 -4.150772 1.680094 16 17 0 4.525587 -3.422749 -0.975314 17 17 0 5.251182 -2.384102 2.399356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.298766 0.000000 3 O 3.299155 4.661677 0.000000 4 O 3.298988 6.597750 4.668978 0.000000 5 O 3.299120 4.670152 6.598272 4.661199 0.000000 6 C 2.108173 1.190593 3.912992 5.407159 3.918137 7 C 2.108531 3.911996 1.190627 3.918041 5.407650 8 C 2.108435 5.407199 3.917511 1.190554 3.912399 9 C 2.108484 3.917603 5.407635 3.912959 1.190638 10 P 2.486284 4.110206 4.090512 4.155751 4.167486 11 P 2.486154 4.136063 4.177614 4.121217 4.087755 12 Cl 4.188423 4.210521 4.320738 6.258825 6.176127 13 Cl 4.236728 6.438168 4.874571 4.033167 5.818446 14 Cl 4.251279 5.087878 6.459161 5.664063 4.018482 15 Cl 4.204215 6.358806 6.034554 4.078017 4.554631 16 Cl 4.208014 4.082448 6.005071 6.361086 4.601508 17 Cl 4.263997 5.418170 4.021954 5.358680 6.481037 6 7 8 9 10 6 C 0.000000 7 C 2.979627 0.000000 8 C 4.216607 2.983838 0.000000 9 C 2.983230 4.217014 2.980250 0.000000 10 P 3.243047 3.228692 3.279044 3.288781 0.000000 11 P 3.264018 3.296057 3.252944 3.225492 4.972395 12 Cl 3.892734 3.970631 5.370892 5.309322 2.398212 13 Cl 5.518976 4.378342 3.788643 5.059889 2.398752 14 Cl 4.533562 5.539992 4.950619 3.784830 2.398152 15 Cl 5.450582 5.208474 3.808847 4.139716 6.481538 16 Cl 3.811929 5.187580 5.454450 4.173021 6.476148 17 Cl 4.776694 3.791282 4.734052 5.559021 6.558094 11 12 13 14 15 11 P 0.000000 12 Cl 6.454293 0.000000 13 Cl 6.526269 3.605783 0.000000 14 Cl 6.535114 3.606855 3.603336 0.000000 15 Cl 2.398669 8.385682 7.568632 7.742203 0.000000 16 Cl 2.398130 7.656794 8.436002 7.546983 3.607841 17 Cl 2.398353 7.559714 7.810058 8.504801 3.603266 16 17 16 Cl 0.000000 17 Cl 3.604674 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 -0.000019 0.007742 -0.009407 2 8 0 -0.032745 -2.898844 1.550254 3 8 0 -0.104508 -1.555164 -2.912996 4 8 0 0.039872 2.914100 -1.569796 5 8 0 0.098114 1.572010 2.893630 6 6 0 -0.020969 -1.849432 0.988021 7 6 0 -0.064739 -0.991399 -1.865056 8 6 0 0.024222 1.865041 -1.007080 9 6 0 0.061828 1.006393 1.846550 10 15 0 -2.486143 0.020135 0.015916 11 15 0 2.485989 -0.017572 -0.018589 12 17 0 -3.629468 -2.033458 -0.460513 13 17 0 -3.704266 1.416097 -1.507723 14 17 0 -3.697997 0.600898 2.002183 15 17 0 3.662316 2.069376 0.101900 16 17 0 3.642767 -1.134539 1.760534 17 17 0 3.726367 -0.965671 -1.839212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779664 0.1224018 0.1223508 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9940190570 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521946653 A.U. after 16 cycles Convg = 0.3491D-08 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. 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 -0.000036852 -0.000021960 0.000050521 2 8 0.002425238 0.000714776 -0.002800690 3 8 0.002298959 0.001696455 0.002351956 4 8 -0.002380985 -0.000692240 0.002741345 5 8 -0.002269453 -0.001704603 -0.002411170 6 6 -0.002350163 -0.000801469 0.002767143 7 6 -0.002142374 -0.002031341 -0.002257491 8 6 0.002290094 0.000862984 -0.002749884 9 6 0.002175080 0.001991285 0.002289133 10 15 0.000687122 -0.002101070 0.000343833 11 15 -0.000757760 0.002055796 -0.000208543 12 17 0.000785969 0.000972139 -0.000254002 13 17 -0.000544979 0.000250891 0.001034340 14 17 -0.000557844 -0.000268732 -0.000951330 15 17 -0.000813802 -0.000865275 0.000303711 16 17 0.000395514 -0.000487235 -0.001051527 17 17 0.000796236 0.000429599 0.000802654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800690 RMS 0.001591961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003772844 RMS 0.000949695 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.04D+00 RLast= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.02847 0.02935 0.03174 Eigenvalues --- 0.03220 0.06419 0.06422 0.10132 0.12302 Eigenvalues --- 0.14149 0.14546 0.17522 0.18573 0.18573 Eigenvalues --- 0.18574 0.19027 0.20968 0.23454 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25018 Eigenvalues --- 0.25256 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30385 1.28715 1.29895 1.29895 1.29901 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41722572D-04. Quartic linear search produced a step of 0.04103. Iteration 1 RMS(Cart)= 0.00741886 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98387 0.00006 0.00061 0.00060 0.00121 3.98508 R2 3.98455 -0.00001 0.00058 0.00025 0.00082 3.98537 R3 3.98436 0.00002 0.00058 0.00040 0.00098 3.98535 R4 3.98446 -0.00001 0.00058 0.00027 0.00085 3.98531 R5 4.69840 -0.00119 -0.00116 -0.00792 -0.00908 4.68931 R6 4.69815 -0.00118 -0.00116 -0.00785 -0.00901 4.68914 R7 2.24989 0.00377 -0.00095 0.00314 0.00219 2.25209 R8 2.24996 0.00370 -0.00093 0.00308 0.00215 2.25210 R9 2.24982 0.00370 -0.00093 0.00307 0.00215 2.25197 R10 2.24998 0.00372 -0.00094 0.00310 0.00216 2.25214 R11 4.53196 0.00127 0.00224 0.00643 0.00866 4.54063 R12 4.53298 0.00114 0.00225 0.00601 0.00826 4.54124 R13 4.53185 0.00107 0.00223 0.00576 0.00800 4.53985 R14 4.53283 0.00120 0.00224 0.00621 0.00845 4.54128 R15 4.53181 0.00120 0.00223 0.00620 0.00843 4.54024 R16 4.53223 0.00111 0.00224 0.00590 0.00815 4.54038 A1 1.56943 0.00001 -0.00003 -0.00007 -0.00011 1.56932 A2 1.57187 -0.00006 -0.00007 -0.00061 -0.00067 1.57120 A3 1.56043 0.00041 0.00030 0.00180 0.00210 1.56253 A4 1.57351 -0.00021 -0.00009 -0.00064 -0.00072 1.57279 A5 1.57213 -0.00002 0.00005 0.00004 0.00009 1.57223 A6 1.55143 0.00091 0.00060 0.00351 0.00411 1.55554 A7 1.59342 -0.00096 -0.00062 -0.00366 -0.00428 1.58914 A8 1.56975 0.00006 0.00006 0.00063 0.00069 1.57043 A9 1.58272 -0.00051 -0.00033 -0.00217 -0.00250 1.58022 A10 1.56652 0.00031 0.00011 0.00101 0.00112 1.56764 A11 1.58880 -0.00083 -0.00058 -0.00322 -0.00380 1.58500 A12 1.54954 0.00088 0.00060 0.00336 0.00396 1.55350 A13 2.06056 0.00006 0.00008 0.00075 0.00082 2.06138 A14 2.09927 -0.00066 0.00000 -0.00214 -0.00214 2.09712 A15 2.11173 -0.00079 -0.00005 -0.00266 -0.00271 2.10903 A16 1.70121 0.00040 -0.00018 0.00117 0.00100 1.70221 A17 1.70218 0.00044 -0.00009 0.00115 0.00106 1.70324 A18 1.69969 0.00098 0.00022 0.00297 0.00319 1.70289 A19 2.07297 -0.00019 0.00007 -0.00041 -0.00034 2.07263 A20 2.07641 -0.00019 0.00005 -0.00045 -0.00040 2.07600 A21 2.12231 -0.00109 -0.00009 -0.00351 -0.00360 2.11871 A22 1.70259 0.00022 -0.00026 0.00000 -0.00026 1.70233 A23 1.69959 0.00087 0.00010 0.00298 0.00308 1.70267 A24 1.70074 0.00082 0.00011 0.00269 0.00279 1.70353 A25 3.14154 -0.00011 -0.00004 -0.00043 -0.00047 3.14107 A26 3.14430 -0.00044 -0.00016 -0.00173 -0.00189 3.14242 A27 3.13995 0.00015 0.00005 0.00061 0.00065 3.14060 A28 3.14274 -0.00039 -0.00015 -0.00155 -0.00170 3.14103 A29 3.14315 -0.00010 -0.00002 -0.00038 -0.00040 3.14275 A30 3.14295 -0.00008 -0.00002 -0.00030 -0.00032 3.14263 A31 3.14485 -0.00005 -0.00002 -0.00015 -0.00017 3.14469 A32 3.14292 0.00000 0.00001 0.00000 0.00002 3.14294 A33 3.14204 -0.00008 0.00001 -0.00031 -0.00030 3.14174 A34 3.14238 0.00000 0.00001 0.00002 0.00003 3.14241 A35 3.14375 -0.00004 0.00001 -0.00015 -0.00013 3.14362 D1 -0.72543 0.00002 0.00014 0.00216 0.00230 -0.72313 D2 -2.79905 -0.00002 0.00033 0.00170 0.00202 -2.79703 D3 1.36136 -0.00003 0.00004 0.00210 0.00214 1.36350 D4 0.84420 0.00001 0.00009 0.00202 0.00212 0.84632 D5 -1.22942 -0.00002 0.00028 0.00155 0.00184 -1.22758 D6 2.93100 -0.00003 -0.00001 0.00196 0.00195 2.93295 D7 2.41611 0.00001 0.00016 0.00215 0.00230 2.41841 D8 0.34249 -0.00002 0.00034 0.00168 0.00202 0.34451 D9 -1.78028 -0.00003 0.00005 0.00209 0.00213 -1.77815 D10 -2.29712 0.00006 0.00020 0.00271 0.00291 -2.29421 D11 1.91245 0.00002 0.00038 0.00224 0.00263 1.91508 D12 -0.21032 0.00002 0.00009 0.00264 0.00274 -0.20758 D13 2.97221 -0.00003 0.00003 0.00038 0.00041 2.97261 D14 -1.24639 -0.00004 -0.00023 -0.00033 -0.00056 -1.24695 D15 0.86217 0.00002 0.00000 0.00030 0.00029 0.86246 D16 0.89644 -0.00003 0.00025 0.00007 0.00032 0.89676 D17 2.96103 -0.00003 -0.00001 -0.00063 -0.00065 2.96038 D18 -1.21359 0.00002 0.00021 -0.00001 0.00020 -1.21339 D19 -1.22822 0.00003 0.00003 0.00088 0.00091 -1.22731 D20 0.83637 0.00003 -0.00023 0.00018 -0.00006 0.83631 D21 2.94493 0.00008 -0.00001 0.00080 0.00079 2.94573 D22 -2.58939 0.00004 -0.00003 -0.00136 -0.00139 -2.59078 D23 -0.52321 0.00001 -0.00031 -0.00215 -0.00245 -0.52566 D24 1.58797 -0.00002 -0.00017 -0.00202 -0.00218 1.58579 D25 2.12430 0.00003 0.00001 -0.00126 -0.00125 2.12304 D26 -2.09271 0.00000 -0.00027 -0.00205 -0.00232 -2.09503 D27 0.01847 -0.00003 -0.00013 -0.00192 -0.00205 0.01642 D28 0.55226 0.00004 -0.00005 -0.00134 -0.00139 0.55087 D29 2.61844 0.00001 -0.00032 -0.00213 -0.00245 2.61599 D30 -1.55356 -0.00002 -0.00019 -0.00200 -0.00218 -1.55575 D31 -1.01758 -0.00001 -0.00010 -0.00194 -0.00204 -1.01962 D32 1.04860 -0.00004 -0.00037 -0.00273 -0.00310 1.04550 D33 -3.12340 -0.00007 -0.00024 -0.00260 -0.00283 -3.12624 Item Value Threshold Converged? Maximum Force 0.003773 0.002500 NO RMS Force 0.000950 0.001667 YES Maximum Displacement 0.029478 0.010000 NO RMS Displacement 0.007430 0.006667 NO Predicted change in Energy=-7.337277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236600 -0.157064 0.366096 2 8 0 4.336193 0.495833 -2.095444 3 8 0 4.191473 1.482244 2.460360 4 8 0 0.140099 -0.814460 2.829181 5 8 0 0.280210 -1.791741 -1.730349 6 6 0 3.577418 0.260054 -1.207217 7 6 0 3.486008 0.889842 1.704269 8 6 0 0.896956 -0.576237 1.940054 9 6 0 0.987553 -1.201651 -0.974176 10 15 0 1.041742 1.963350 -0.117522 11 15 0 3.436748 -2.278088 0.833195 12 17 0 2.353373 3.911415 -0.625556 13 17 0 -0.370460 2.961018 1.551409 14 17 0 -0.488697 2.121331 -1.962581 15 17 0 2.190551 -4.148109 1.684723 16 17 0 4.523710 -3.422379 -0.978313 17 17 0 5.253930 -2.368503 2.402421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300567 0.000000 3 O 3.300728 4.663614 0.000000 4 O 3.300648 6.601212 4.671671 0.000000 5 O 3.300714 4.670898 6.601440 4.665193 0.000000 6 C 2.108813 1.191754 3.914324 5.409459 3.918560 7 C 2.108966 3.913550 1.191762 3.919844 5.409679 8 C 2.108956 5.409522 3.919427 1.191692 3.915314 9 C 2.108935 3.918173 5.409661 3.915816 1.191780 10 P 2.481477 4.113294 4.098506 4.148764 4.157145 11 P 2.481387 4.132864 4.166218 4.122385 4.095366 12 Cl 4.189216 4.214066 4.336169 6.258409 6.168028 13 Cl 4.233694 6.444320 4.881004 4.018408 5.812231 14 Cl 4.247477 5.093080 6.471077 5.654665 3.994657 15 Cl 4.203492 6.360789 6.025461 4.077666 4.567778 16 Cl 4.207207 4.078668 5.999182 6.365084 4.607801 17 Cl 4.259268 5.410864 3.995050 5.361758 6.492329 6 7 8 9 10 6 C 0.000000 7 C 2.980225 0.000000 8 C 4.217769 2.984656 0.000000 9 C 2.983000 4.217900 2.981960 0.000000 10 P 3.243194 3.231993 3.271709 3.279333 0.000000 11 P 3.259637 3.285875 3.251458 3.228601 4.962833 12 Cl 3.894747 3.980057 5.370523 5.303814 2.402797 13 Cl 5.521862 4.380124 3.777507 5.054759 2.403120 14 Cl 4.535220 5.546227 4.942415 3.768085 2.402383 15 Cl 5.451479 5.201878 3.807474 4.147115 6.474394 16 Cl 3.808961 5.183466 5.456256 4.175651 6.470791 17 Cl 4.769643 3.772237 4.733839 5.564614 6.546571 11 12 13 14 15 11 P 0.000000 12 Cl 6.450706 0.000000 13 Cl 6.516049 3.614096 0.000000 14 Cl 6.525363 3.615162 3.614856 0.000000 15 Cl 2.403141 8.385692 7.557529 7.732210 0.000000 16 Cl 2.402592 7.656327 8.432091 7.538284 3.614149 17 Cl 2.402665 7.551109 7.794985 8.496447 3.614745 16 17 16 Cl 0.000000 17 Cl 3.615693 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 -0.000027 -0.003698 -0.010307 2 8 0 0.026346 2.303735 2.349524 3 8 0 0.085754 2.359199 -2.313382 4 8 0 -0.032027 -2.310635 -2.370665 5 8 0 -0.080697 -2.365606 2.293950 6 6 0 0.017218 1.470014 1.497994 7 6 0 0.054156 1.506122 -1.481783 8 6 0 -0.019717 -1.477390 -1.518797 9 6 0 -0.051995 -1.511976 1.462788 10 15 0 2.481314 -0.022069 0.007953 11 15 0 -2.481299 0.020062 -0.012068 12 17 0 3.627813 2.083132 0.172572 13 17 0 3.695983 -0.895954 -1.872444 14 17 0 3.691644 -1.178069 1.731383 15 17 0 -3.656449 -2.012106 -0.526267 16 17 0 -3.640578 0.547609 2.025140 17 17 0 -3.717946 1.477229 -1.468148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770881 0.1226016 0.1225781 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9335583848 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.522057366 A.U. after 17 cycles Convg = 0.9451D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. 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 -0.000013669 0.000007863 0.000050148 2 8 0.000696462 0.000185651 -0.000788960 3 8 0.000713135 0.000406400 0.000665065 4 8 -0.000690865 -0.000160600 0.000774114 5 8 -0.000648815 -0.000408846 -0.000719484 6 6 -0.000723653 -0.000205106 0.000818084 7 6 -0.000684067 -0.000600758 -0.000643635 8 6 0.000694093 0.000256507 -0.000799926 9 6 0.000672762 0.000541345 0.000728114 10 15 -0.000055155 -0.000221634 0.000015050 11 15 0.000010788 0.000178206 0.000031038 12 17 0.000221222 0.000235092 -0.000080226 13 17 -0.000062090 -0.000031468 0.000247025 14 17 -0.000047340 -0.000204989 -0.000193649 15 17 -0.000183641 -0.000162625 0.000016941 16 17 0.000031194 -0.000102642 -0.000251253 17 17 0.000069641 0.000287605 0.000131554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818084 RMS 0.000442669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001068178 RMS 0.000301628 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.51D+00 RLast= 2.95D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.02863 0.02951 0.03175 Eigenvalues --- 0.03232 0.06407 0.06423 0.10087 0.11042 Eigenvalues --- 0.14149 0.14531 0.17578 0.18572 0.18573 Eigenvalues --- 0.18574 0.18957 0.20407 0.21004 0.24994 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 0.25006 0.25082 Eigenvalues --- 0.25452 0.30381 0.30384 0.30384 0.30384 Eigenvalues --- 0.30390 1.18842 1.29895 1.29895 1.29895 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04439853D-05. Quartic linear search produced a step of 0.18177. Iteration 1 RMS(Cart)= 0.02064227 RMS(Int)= 0.00012809 Iteration 2 RMS(Cart)= 0.00014668 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98508 -0.00004 0.00022 -0.00063 -0.00041 3.98467 R2 3.98537 -0.00007 0.00015 -0.00065 -0.00050 3.98487 R3 3.98535 -0.00004 0.00018 -0.00055 -0.00037 3.98498 R4 3.98531 -0.00009 0.00016 -0.00078 -0.00063 3.98468 R5 4.68931 -0.00022 -0.00165 0.00143 -0.00022 4.68909 R6 4.68914 -0.00022 -0.00164 0.00137 -0.00027 4.68887 R7 2.25209 0.00107 0.00040 0.00046 0.00086 2.25294 R8 2.25210 0.00105 0.00039 0.00045 0.00084 2.25294 R9 2.25197 0.00105 0.00039 0.00045 0.00084 2.25281 R10 2.25214 0.00104 0.00039 0.00044 0.00084 2.25297 R11 4.54063 0.00033 0.00157 -0.00110 0.00048 4.54110 R12 4.54124 0.00020 0.00150 -0.00149 0.00001 4.54124 R13 4.53985 0.00016 0.00145 -0.00155 -0.00009 4.53975 R14 4.54128 0.00023 0.00154 -0.00143 0.00011 4.54139 R15 4.54024 0.00025 0.00153 -0.00132 0.00021 4.54045 R16 4.54038 0.00013 0.00148 -0.00173 -0.00025 4.54013 A1 1.56932 0.00001 -0.00002 0.00004 0.00002 1.56935 A2 1.57120 -0.00003 -0.00012 0.00001 -0.00011 1.57109 A3 1.56253 0.00008 0.00038 -0.00023 0.00015 1.56268 A4 1.57279 -0.00010 -0.00013 -0.00032 -0.00046 1.57233 A5 1.57223 -0.00002 0.00002 -0.00030 -0.00028 1.57195 A6 1.55554 0.00049 0.00075 0.00120 0.00194 1.55748 A7 1.58914 -0.00047 -0.00078 -0.00099 -0.00177 1.58737 A8 1.57043 0.00004 0.00012 0.00024 0.00036 1.57080 A9 1.58022 -0.00017 -0.00045 -0.00007 -0.00053 1.57970 A10 1.56764 0.00019 0.00020 0.00063 0.00083 1.56848 A11 1.58500 -0.00040 -0.00069 -0.00083 -0.00152 1.58349 A12 1.55350 0.00037 0.00072 0.00062 0.00134 1.55484 A13 2.06138 0.00006 0.00015 0.00024 0.00039 2.06177 A14 2.09712 -0.00030 -0.00039 -0.00072 -0.00111 2.09601 A15 2.10903 -0.00052 -0.00049 -0.00203 -0.00252 2.10651 A16 1.70221 0.00017 0.00018 0.00107 0.00125 1.70346 A17 1.70324 0.00028 0.00019 0.00090 0.00109 1.70432 A18 1.70289 0.00053 0.00058 0.00134 0.00191 1.70480 A19 2.07263 0.00002 -0.00006 0.00037 0.00031 2.07295 A20 2.07600 -0.00002 -0.00007 0.00003 -0.00004 2.07597 A21 2.11871 -0.00073 -0.00065 -0.00273 -0.00339 2.11533 A22 1.70233 0.00001 -0.00005 0.00060 0.00055 1.70289 A23 1.70267 0.00046 0.00056 0.00124 0.00180 1.70448 A24 1.70353 0.00049 0.00051 0.00123 0.00174 1.70527 A25 3.14107 -0.00007 -0.00009 -0.00018 -0.00027 3.14080 A26 3.14242 -0.00032 -0.00034 -0.00098 -0.00132 3.14109 A27 3.14060 0.00012 0.00012 0.00039 0.00051 3.14111 A28 3.14103 -0.00027 -0.00031 -0.00077 -0.00108 3.13996 A29 3.14275 -0.00009 -0.00007 -0.00030 -0.00037 3.14238 A30 3.14263 -0.00010 -0.00006 -0.00037 -0.00043 3.14221 A31 3.14469 0.00003 -0.00003 0.00020 0.00017 3.14486 A32 3.14294 0.00000 0.00000 0.00001 0.00001 3.14295 A33 3.14174 -0.00006 -0.00006 -0.00021 -0.00026 3.14147 A34 3.14241 -0.00001 0.00001 -0.00004 -0.00003 3.14238 A35 3.14362 -0.00008 -0.00002 -0.00031 -0.00034 3.14328 D1 -0.72313 0.00001 0.00042 -0.02366 -0.02324 -0.74637 D2 -2.79703 -0.00002 0.00037 -0.02480 -0.02443 -2.82146 D3 1.36350 0.00001 0.00039 -0.02400 -0.02362 1.33988 D4 0.84632 0.00002 0.00039 -0.02362 -0.02324 0.82308 D5 -1.22758 -0.00002 0.00033 -0.02476 -0.02443 -1.25200 D6 2.93295 0.00001 0.00035 -0.02397 -0.02361 2.90934 D7 2.41841 0.00000 0.00042 -0.02391 -0.02349 2.39492 D8 0.34451 -0.00003 0.00037 -0.02505 -0.02468 0.31983 D9 -1.77815 0.00000 0.00039 -0.02425 -0.02386 -1.80201 D10 -2.29421 0.00004 0.00053 -0.02368 -0.02315 -2.31736 D11 1.91508 0.00001 0.00048 -0.02482 -0.02434 1.89074 D12 -0.20758 0.00003 0.00050 -0.02402 -0.02352 -0.23110 D13 2.97261 0.00003 0.00007 -0.00123 -0.00116 2.97146 D14 -1.24695 0.00003 -0.00010 -0.00014 -0.00024 -1.24720 D15 0.86246 0.00002 0.00005 -0.00109 -0.00103 0.86143 D16 0.89676 -0.00002 0.00006 -0.00258 -0.00252 0.89424 D17 2.96038 -0.00002 -0.00012 -0.00149 -0.00161 2.95877 D18 -1.21339 -0.00003 0.00004 -0.00243 -0.00240 -1.21579 D19 -1.22731 0.00001 0.00017 -0.00184 -0.00168 -1.22898 D20 0.83631 0.00001 -0.00001 -0.00075 -0.00076 0.83555 D21 2.94573 0.00000 0.00014 -0.00170 -0.00155 2.94418 D22 -2.59078 -0.00001 -0.00025 0.02212 0.02187 -2.56891 D23 -0.52566 0.00001 -0.00045 0.02338 0.02294 -0.50273 D24 1.58579 0.00000 -0.00040 0.02256 0.02216 1.60794 D25 2.12304 -0.00001 -0.00023 0.02208 0.02186 2.14490 D26 -2.09503 0.00000 -0.00042 0.02335 0.02292 -2.07210 D27 0.01642 -0.00001 -0.00037 0.02252 0.02215 0.03857 D28 0.55087 0.00001 -0.00025 0.02237 0.02211 0.57299 D29 2.61599 0.00002 -0.00045 0.02363 0.02318 2.63917 D30 -1.55575 0.00001 -0.00040 0.02280 0.02240 -1.53334 D31 -1.01962 -0.00003 -0.00037 0.02214 0.02177 -0.99785 D32 1.04550 -0.00002 -0.00056 0.02340 0.02284 1.06834 D33 -3.12624 -0.00003 -0.00051 0.02257 0.02206 -3.10418 Item Value Threshold Converged? Maximum Force 0.001068 0.002500 YES RMS Force 0.000302 0.001667 YES Maximum Displacement 0.063102 0.010000 NO RMS Displacement 0.020647 0.006667 NO Predicted change in Energy=-8.783721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236378 -0.157122 0.366280 2 8 0 4.323073 0.483883 -2.109623 3 8 0 4.209741 1.480001 2.445137 4 8 0 0.152536 -0.800910 2.843992 5 8 0 0.262909 -1.790866 -1.715003 6 6 0 3.568615 0.252498 -1.215972 7 6 0 3.496779 0.889023 1.694282 8 6 0 0.905224 -0.567870 1.949374 9 6 0 0.976933 -1.201650 -0.963745 10 15 0 1.041641 1.963159 -0.117611 11 15 0 3.436519 -2.278114 0.832778 12 17 0 2.353324 3.919924 -0.592164 13 17 0 -0.398437 2.940064 1.539747 14 17 0 -0.461482 2.125206 -1.984579 15 17 0 2.185591 -4.158366 1.654479 16 17 0 4.551581 -3.404623 -0.972933 17 17 0 5.232483 -2.367381 2.426110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300800 0.000000 3 O 3.300906 4.663789 0.000000 4 O 3.300896 6.601695 4.671462 0.000000 5 O 3.300823 4.670668 6.601728 4.666543 0.000000 6 C 2.108594 1.192207 3.914272 5.409490 3.918170 7 C 2.108701 3.913642 1.192205 3.919397 5.409523 8 C 2.108760 5.409560 3.919106 1.192136 3.916113 9 C 2.108603 3.917998 5.409508 3.916515 1.192222 10 P 2.481358 4.113899 4.103411 4.147491 4.153407 11 P 2.481243 4.131867 4.161850 4.124519 4.098828 12 Cl 4.189820 4.241341 4.315635 6.239945 6.184151 13 Cl 4.232237 6.453168 4.918009 3.999939 5.780352 14 Cl 4.244291 5.059797 6.469853 5.679284 3.991621 15 Cl 4.203807 6.347265 6.042641 4.101312 4.544795 16 Cl 4.207128 4.057678 5.971566 6.379643 4.641937 17 Cl 4.254973 5.434115 3.981044 5.332385 6.494448 6 7 8 9 10 6 C 0.000000 7 C 2.979917 0.000000 8 C 4.217354 2.983918 0.000000 9 C 2.982445 4.217303 2.982128 0.000000 10 P 3.243201 3.234877 3.270649 3.276606 0.000000 11 P 3.258654 3.282770 3.252565 3.230454 4.962568 12 Cl 3.913576 3.965057 5.356930 5.316300 2.403048 13 Cl 5.527612 4.404924 3.764694 5.031193 2.403123 14 Cl 4.509930 5.543464 4.959489 3.765516 2.402333 15 Cl 5.441321 5.215069 3.823345 4.130148 6.474720 16 Cl 3.794710 5.163530 5.466532 4.198962 6.470266 17 Cl 4.785080 3.761969 4.710700 5.564150 6.541197 11 12 13 14 15 11 P 0.000000 12 Cl 6.451313 0.000000 13 Cl 6.514297 3.616263 0.000000 14 Cl 6.520823 3.617038 3.617850 0.000000 15 Cl 2.403199 8.386555 7.555003 7.728714 0.000000 16 Cl 2.402702 7.656782 8.430379 7.532147 3.615154 17 Cl 2.402533 7.545180 7.788573 8.488743 3.617540 16 17 16 Cl 0.000000 17 Cl 3.618425 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 -0.000011 -0.000982 -0.011200 2 8 0 0.024183 1.578051 2.887308 3 8 0 0.076149 2.899577 -1.585029 4 8 0 -0.028296 -1.578676 -2.910510 5 8 0 -0.072763 -2.900398 1.564722 6 6 0 0.016046 1.007026 1.840780 7 6 0 0.049024 1.851926 -1.016660 8 6 0 -0.017711 -1.008487 -1.863629 9 6 0 -0.047731 -1.852671 0.996360 10 15 0 2.481224 -0.022052 0.001691 11 15 0 -2.481153 0.020779 -0.005876 12 17 0 3.627702 1.975903 0.686094 13 17 0 3.693584 -0.401266 -2.038255 14 17 0 3.687209 -1.572521 1.384749 15 17 0 -3.656178 -1.818007 -1.012628 16 17 0 -3.639473 0.022018 2.099183 17 17 0 -3.712405 1.798881 -1.052076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2768971 0.1226889 0.1226724 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.0093107769 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522056872 A.U. after 16 cycles Convg = 0.3754D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000005682 0.000006400 0.000041727 2 8 0.000067886 -0.000008307 -0.000062571 3 8 0.000097255 -0.000037517 0.000023010 4 8 -0.000067177 0.000033857 0.000065955 5 8 -0.000058955 0.000023694 -0.000080641 6 6 -0.000114067 0.000032879 0.000022302 7 6 -0.000056280 -0.000059288 -0.000008337 8 6 0.000064711 -0.000038662 -0.000067978 9 6 0.000048857 0.000054053 0.000082814 10 15 0.000033845 -0.000268096 0.000147762 11 15 -0.000069156 0.000258883 -0.000042228 12 17 0.000138744 0.000239405 -0.000067554 13 17 -0.000050014 0.000042401 0.000143351 14 17 -0.000067857 -0.000135454 -0.000202886 15 17 -0.000146088 -0.000168677 0.000066762 16 17 0.000071416 -0.000130602 -0.000200558 17 17 0.000101197 0.000155031 0.000139070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268096 RMS 0.000108007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425265 RMS 0.000127684 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 8 Trust test=-5.62D-02 RLast= 1.13D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.74332. Iteration 1 RMS(Cart)= 0.01534644 RMS(Int)= 0.00007072 Iteration 2 RMS(Cart)= 0.00008101 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98467 0.00001 0.00031 0.00000 0.00031 3.98497 R2 3.98487 -0.00001 0.00037 0.00000 0.00037 3.98524 R3 3.98498 0.00000 0.00027 0.00000 0.00027 3.98525 R4 3.98468 -0.00003 0.00047 0.00000 0.00047 3.98515 R5 4.68909 -0.00013 0.00017 0.00000 0.00017 4.68925 R6 4.68887 -0.00013 0.00020 0.00000 0.00020 4.68907 R7 2.25294 0.00009 -0.00064 0.00000 -0.00064 2.25231 R8 2.25294 0.00005 -0.00062 0.00000 -0.00062 2.25232 R9 2.25281 0.00009 -0.00062 0.00000 -0.00062 2.25219 R10 2.25297 0.00007 -0.00062 0.00000 -0.00062 2.25235 R11 4.54110 0.00029 -0.00035 0.00000 -0.00035 4.54075 R12 4.54124 0.00015 0.00000 0.00000 0.00000 4.54124 R13 4.53975 0.00019 0.00007 0.00000 0.00007 4.53982 R14 4.54139 0.00023 -0.00008 0.00000 -0.00008 4.54131 R15 4.54045 0.00025 -0.00015 0.00000 -0.00015 4.54029 R16 4.54013 0.00016 0.00018 0.00000 0.00018 4.54031 A1 1.56935 0.00001 -0.00002 0.00000 -0.00002 1.56933 A2 1.57109 -0.00003 0.00008 0.00000 0.00008 1.57117 A3 1.56268 -0.00003 -0.00011 0.00000 -0.00011 1.56257 A4 1.57233 0.00004 0.00034 0.00000 0.00034 1.57267 A5 1.57195 0.00001 0.00021 0.00000 0.00021 1.57216 A6 1.55748 0.00031 -0.00144 0.00000 -0.00144 1.55604 A7 1.58737 -0.00028 0.00132 0.00000 0.00132 1.58868 A8 1.57080 0.00001 -0.00027 0.00000 -0.00027 1.57053 A9 1.57970 -0.00003 0.00039 0.00000 0.00039 1.58009 A10 1.56848 0.00002 -0.00062 0.00000 -0.00062 1.56786 A11 1.58349 -0.00026 0.00113 0.00000 0.00113 1.58461 A12 1.55484 0.00024 -0.00100 0.00000 -0.00100 1.55384 A13 2.06177 0.00015 -0.00029 0.00000 -0.00029 2.06148 A14 2.09601 -0.00004 0.00083 0.00000 0.00083 2.09684 A15 2.10651 -0.00043 0.00187 0.00000 0.00187 2.10838 A16 1.70346 -0.00005 -0.00093 0.00000 -0.00093 1.70253 A17 1.70432 0.00016 -0.00081 0.00000 -0.00081 1.70351 A18 1.70480 0.00031 -0.00142 0.00000 -0.00142 1.70338 A19 2.07295 0.00001 -0.00023 0.00000 -0.00023 2.07272 A20 2.07597 0.00007 0.00003 0.00000 0.00003 2.07599 A21 2.11533 -0.00042 0.00252 0.00000 0.00252 2.11785 A22 1.70289 -0.00004 -0.00041 0.00000 -0.00041 1.70247 A23 1.70448 0.00025 -0.00134 0.00000 -0.00134 1.70314 A24 1.70527 0.00023 -0.00129 0.00000 -0.00129 1.70398 A25 3.14080 -0.00006 0.00020 0.00000 0.00020 3.14100 A26 3.14109 -0.00020 0.00098 0.00000 0.00098 3.14208 A27 3.14111 0.00011 -0.00038 0.00000 -0.00038 3.14073 A28 3.13996 -0.00015 0.00080 0.00000 0.00080 3.14076 A29 3.14238 -0.00006 0.00028 0.00000 0.00028 3.14266 A30 3.14221 -0.00005 0.00032 0.00000 0.00032 3.14252 A31 3.14486 0.00002 -0.00013 0.00000 -0.00013 3.14473 A32 3.14295 0.00001 -0.00001 0.00000 -0.00001 3.14294 A33 3.14147 -0.00005 0.00020 0.00000 0.00020 3.14167 A34 3.14238 -0.00002 0.00003 0.00000 0.00003 3.14240 A35 3.14328 -0.00006 0.00025 0.00000 0.00025 3.14353 D1 -0.74637 0.00001 0.01728 0.00000 0.01728 -0.72909 D2 -2.82146 -0.00002 0.01816 0.00000 0.01816 -2.80330 D3 1.33988 -0.00002 0.01755 0.00000 0.01755 1.35744 D4 0.82308 0.00002 0.01727 0.00000 0.01727 0.84036 D5 -1.25200 -0.00001 0.01816 0.00000 0.01816 -1.23385 D6 2.90934 -0.00001 0.01755 0.00000 0.01755 2.92689 D7 2.39492 0.00003 0.01746 0.00000 0.01746 2.41238 D8 0.31983 0.00000 0.01834 0.00000 0.01834 0.33817 D9 -1.80201 0.00000 0.01774 0.00000 0.01774 -1.78428 D10 -2.31736 0.00004 0.01721 0.00000 0.01721 -2.30015 D11 1.89074 0.00001 0.01809 0.00000 0.01809 1.90883 D12 -0.23110 0.00001 0.01748 0.00000 0.01748 -0.21362 D13 2.97146 0.00001 0.00086 0.00000 0.00086 2.97232 D14 -1.24720 0.00002 0.00018 0.00000 0.00018 -1.24702 D15 0.86143 0.00003 0.00077 0.00000 0.00077 0.86220 D16 0.89424 -0.00003 0.00188 0.00000 0.00188 0.89611 D17 2.95877 -0.00002 0.00120 0.00000 0.00120 2.95996 D18 -1.21579 -0.00001 0.00178 0.00000 0.00178 -1.21401 D19 -1.22898 -0.00001 0.00125 0.00000 0.00125 -1.22774 D20 0.83555 -0.00001 0.00057 0.00000 0.00057 0.83612 D21 2.94418 0.00001 0.00115 0.00000 0.00115 2.94533 D22 -2.56891 0.00000 -0.01626 0.00000 -0.01626 -2.58517 D23 -0.50273 0.00002 -0.01705 0.00000 -0.01705 -0.51978 D24 1.60794 0.00002 -0.01647 0.00000 -0.01647 1.59147 D25 2.14490 -0.00001 -0.01625 0.00000 -0.01625 2.12865 D26 -2.07210 0.00000 -0.01704 0.00000 -0.01704 -2.08914 D27 0.03857 0.00001 -0.01646 0.00000 -0.01646 0.02211 D28 0.57299 -0.00002 -0.01644 0.00000 -0.01644 0.55655 D29 2.63917 0.00000 -0.01723 0.00000 -0.01723 2.62194 D30 -1.53334 0.00000 -0.01665 0.00000 -0.01665 -1.55000 D31 -0.99785 -0.00003 -0.01618 0.00000 -0.01618 -1.01403 D32 1.06834 -0.00001 -0.01697 0.00000 -0.01697 1.05136 D33 -3.10418 -0.00001 -0.01640 0.00000 -0.01640 -3.12057 Item Value Threshold Converged? Maximum Force 0.000425 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.046919 0.010000 NO RMS Displacement 0.015348 0.006667 NO Predicted change in Energy=-6.494660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236543 -0.157079 0.366143 2 8 0 4.332837 0.492767 -2.099093 3 8 0 4.196171 1.481676 2.456465 4 8 0 0.143278 -0.810983 2.832992 5 8 0 0.275761 -1.791524 -1.726421 6 6 0 3.575166 0.258115 -1.209471 7 6 0 3.488778 0.889636 1.701712 8 6 0 0.899070 -0.574090 1.942452 9 6 0 0.984822 -1.201655 -0.971505 10 15 0 1.041717 1.963301 -0.117547 11 15 0 3.436688 -2.278095 0.833090 12 17 0 2.353410 3.913624 -0.616992 13 17 0 -0.377663 2.955642 1.548469 14 17 0 -0.481743 2.122300 -1.968269 15 17 0 2.189237 -4.150762 1.676974 16 17 0 4.530877 -3.417827 -0.976978 17 17 0 5.248459 -2.368190 2.408527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300627 0.000000 3 O 3.300773 4.663660 0.000000 4 O 3.300711 6.601336 4.671617 0.000000 5 O 3.300742 4.670839 6.601514 4.665540 0.000000 6 C 2.108757 1.191870 3.914311 5.409467 3.918460 7 C 2.108898 3.913573 1.191875 3.919729 5.409639 8 C 2.108906 5.409531 3.919344 1.191806 3.915520 9 C 2.108850 3.918128 5.409622 3.915996 1.191893 10 P 2.481446 4.113450 4.099765 4.148437 4.156185 11 P 2.481350 4.132608 4.165098 4.122933 4.096255 12 Cl 4.189371 4.221021 4.330851 6.253718 6.172209 13 Cl 4.233320 6.446649 4.890500 4.013583 5.804090 14 Cl 4.246660 5.084552 6.470822 5.661000 3.993785 15 Cl 4.203572 6.357363 6.029905 4.083681 4.561852 16 Cl 4.207187 4.073218 5.992136 6.368872 4.616550 17 Cl 4.258167 5.416833 3.991376 5.354244 6.492924 6 7 8 9 10 6 C 0.000000 7 C 2.980146 0.000000 8 C 4.217662 2.984467 0.000000 9 C 2.982858 4.217747 2.982003 0.000000 10 P 3.243196 3.232734 3.271437 3.278633 0.000000 11 P 3.259385 3.285078 3.251742 3.229076 4.962765 12 Cl 3.899546 3.976173 5.367069 5.307051 2.402861 13 Cl 5.523381 4.386483 3.774159 5.048739 2.403121 14 Cl 4.528737 5.545562 4.946808 3.767363 2.402370 15 Cl 5.448905 5.205289 3.811508 4.142739 6.474479 16 Cl 3.805258 5.178377 5.458932 4.181621 6.470657 17 Cl 4.773605 3.769549 4.727918 5.564533 6.545192 11 12 13 14 15 11 P 0.000000 12 Cl 6.450861 0.000000 13 Cl 6.515600 3.614652 0.000000 14 Cl 6.524200 3.615644 3.615625 0.000000 15 Cl 2.403156 8.385914 7.556882 7.731315 0.000000 16 Cl 2.402620 7.656443 8.431652 7.536711 3.614407 17 Cl 2.402631 7.549587 7.793339 8.494472 3.615463 16 17 16 Cl 0.000000 17 Cl 3.616395 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 -0.000023 -0.003215 -0.010546 2 8 0 0.025788 2.175089 2.469064 3 8 0 0.083289 2.479308 -2.184308 4 8 0 -0.031067 -2.180840 -2.490804 5 8 0 -0.078661 -2.484646 2.164591 6 6 0 0.016915 1.387900 1.574183 7 6 0 0.052839 1.582931 -1.399357 8 6 0 -0.019201 -1.394208 -1.595556 9 6 0 -0.050901 -1.587856 1.379984 10 15 0 2.481291 -0.022122 0.006699 11 15 0 -2.481262 0.020239 -0.010810 12 17 0 3.627786 2.072997 0.270835 13 17 0 3.695364 -0.806476 -1.913147 14 17 0 3.690509 -1.258642 1.674090 15 17 0 -3.656383 -1.985157 -0.621249 16 17 0 -3.640291 0.450325 2.049351 17 17 0 -3.716525 1.545741 -1.396307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770389 0.1226238 0.1226025 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9528074805 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522052606 A.U. after 15 cycles Convg = 0.8602D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000012161 0.000006323 0.000047447 2 8 0.000537423 0.000143117 -0.000595537 3 8 0.000549091 0.000292874 0.000502949 4 8 -0.000532443 -0.000117304 0.000587856 5 8 -0.000491928 -0.000298506 -0.000556418 6 6 -0.000563985 -0.000131541 0.000617330 7 6 -0.000526475 -0.000462471 -0.000472190 8 6 0.000534992 0.000169265 -0.000611153 9 6 0.000519351 0.000419138 0.000552142 10 15 -0.000016278 -0.000216831 0.000034894 11 15 0.000015400 0.000203663 -0.000007385 12 17 0.000188261 0.000235967 -0.000073276 13 17 -0.000067302 -0.000017693 0.000220762 14 17 -0.000053620 -0.000193583 -0.000193580 15 17 -0.000179663 -0.000165287 0.000035631 16 17 0.000029985 -0.000119806 -0.000228634 17 17 0.000069353 0.000252677 0.000139162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617330 RMS 0.000342822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000814332 RMS 0.000247730 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.92252. Iteration 1 RMS(Cart)= 0.00488813 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98497 -0.00003 0.00010 0.00000 0.00010 3.98507 R2 3.98524 -0.00005 0.00012 0.00000 0.00012 3.98536 R3 3.98525 -0.00003 0.00009 0.00000 0.00009 3.98534 R4 3.98515 -0.00007 0.00015 0.00000 0.00015 3.98530 R5 4.68925 -0.00019 0.00005 0.00000 0.00005 4.68931 R6 4.68907 -0.00019 0.00006 0.00000 0.00006 4.68914 R7 2.25231 0.00081 -0.00020 0.00000 -0.00020 2.25211 R8 2.25232 0.00079 -0.00020 0.00000 -0.00020 2.25212 R9 2.25219 0.00080 -0.00020 0.00000 -0.00020 2.25199 R10 2.25235 0.00079 -0.00020 0.00000 -0.00020 2.25215 R11 4.54075 0.00031 -0.00011 0.00000 -0.00011 4.54064 R12 4.54124 0.00019 0.00000 0.00000 0.00000 4.54124 R13 4.53982 0.00017 0.00002 0.00000 0.00002 4.53984 R14 4.54131 0.00024 -0.00003 0.00000 -0.00003 4.54128 R15 4.54029 0.00024 -0.00005 0.00000 -0.00005 4.54025 R16 4.54031 0.00013 0.00006 0.00000 0.00006 4.54037 A1 1.56933 0.00000 -0.00001 0.00000 -0.00001 1.56932 A2 1.57117 -0.00003 0.00003 0.00000 0.00003 1.57120 A3 1.56257 0.00005 -0.00004 0.00000 -0.00004 1.56253 A4 1.57267 -0.00002 0.00011 0.00000 0.00011 1.57278 A5 1.57216 -0.00002 0.00007 0.00000 0.00007 1.57222 A6 1.55604 0.00045 -0.00046 0.00000 -0.00046 1.55558 A7 1.58868 -0.00041 0.00042 0.00000 0.00042 1.58910 A8 1.57053 0.00004 -0.00009 0.00000 -0.00009 1.57044 A9 1.58009 -0.00013 0.00012 0.00000 0.00012 1.58021 A10 1.56786 0.00010 -0.00020 0.00000 -0.00020 1.56766 A11 1.58461 -0.00037 0.00036 0.00000 0.00036 1.58497 A12 1.55384 0.00032 -0.00032 0.00000 -0.00032 1.55353 A13 2.06148 0.00011 -0.00009 0.00000 -0.00009 2.06139 A14 2.09684 -0.00024 0.00026 0.00000 0.00026 2.09710 A15 2.10838 -0.00051 0.00060 0.00000 0.00060 2.10898 A16 1.70253 0.00010 -0.00030 0.00000 -0.00030 1.70224 A17 1.70351 0.00024 -0.00026 0.00000 -0.00026 1.70326 A18 1.70338 0.00049 -0.00045 0.00000 -0.00045 1.70293 A19 2.07272 0.00000 -0.00007 0.00000 -0.00007 2.07264 A20 2.07599 0.00003 0.00001 0.00000 0.00001 2.07600 A21 2.11785 -0.00065 0.00080 0.00000 0.00080 2.11865 A22 1.70247 -0.00001 -0.00013 0.00000 -0.00013 1.70234 A23 1.70314 0.00042 -0.00043 0.00000 -0.00043 1.70271 A24 1.70398 0.00040 -0.00041 0.00000 -0.00041 1.70357 A25 3.14100 -0.00006 0.00006 0.00000 0.00006 3.14106 A26 3.14208 -0.00029 0.00031 0.00000 0.00031 3.14239 A27 3.14073 0.00011 -0.00012 0.00000 -0.00012 3.14061 A28 3.14076 -0.00023 0.00025 0.00000 0.00025 3.14101 A29 3.14266 -0.00008 0.00009 0.00000 0.00009 3.14275 A30 3.14252 -0.00008 0.00010 0.00000 0.00010 3.14263 A31 3.14473 0.00004 -0.00004 0.00000 -0.00004 3.14469 A32 3.14294 0.00001 0.00000 0.00000 0.00000 3.14294 A33 3.14167 -0.00006 0.00006 0.00000 0.00006 3.14173 A34 3.14240 -0.00001 0.00001 0.00000 0.00001 3.14241 A35 3.14353 -0.00007 0.00008 0.00000 0.00008 3.14361 D1 -0.72909 0.00002 0.00550 0.00000 0.00550 -0.72359 D2 -2.80330 -0.00002 0.00579 0.00000 0.00579 -2.79751 D3 1.35744 0.00001 0.00559 0.00000 0.00559 1.36303 D4 0.84036 0.00002 0.00550 0.00000 0.00550 0.84586 D5 -1.23385 -0.00002 0.00578 0.00000 0.00578 -1.22806 D6 2.92689 0.00001 0.00559 0.00000 0.00559 2.93248 D7 2.41238 0.00001 0.00556 0.00000 0.00556 2.41794 D8 0.33817 -0.00003 0.00584 0.00000 0.00584 0.34402 D9 -1.78428 0.00000 0.00565 0.00000 0.00565 -1.77862 D10 -2.30015 0.00004 0.00548 0.00000 0.00548 -2.29467 D11 1.90883 0.00001 0.00576 0.00000 0.00576 1.91459 D12 -0.21362 0.00003 0.00557 0.00000 0.00557 -0.20805 D13 2.97232 0.00001 0.00027 0.00000 0.00027 2.97259 D14 -1.24702 0.00001 0.00006 0.00000 0.00006 -1.24696 D15 0.86220 0.00003 0.00024 0.00000 0.00024 0.86244 D16 0.89611 -0.00004 0.00060 0.00000 0.00060 0.89671 D17 2.95996 -0.00005 0.00038 0.00000 0.00038 2.96035 D18 -1.21401 -0.00002 0.00057 0.00000 0.00057 -1.21344 D19 -1.22774 0.00001 0.00040 0.00000 0.00040 -1.22734 D20 0.83612 0.00000 0.00018 0.00000 0.00018 0.83630 D21 2.94533 0.00003 0.00037 0.00000 0.00037 2.94570 D22 -2.58517 -0.00001 -0.00518 0.00000 -0.00518 -2.59035 D23 -0.51978 0.00000 -0.00543 0.00000 -0.00543 -0.52521 D24 1.59147 0.00000 -0.00525 0.00000 -0.00525 1.58623 D25 2.12865 -0.00002 -0.00518 0.00000 -0.00518 2.12348 D26 -2.08914 -0.00001 -0.00543 0.00000 -0.00543 -2.09457 D27 0.02211 0.00000 -0.00524 0.00000 -0.00524 0.01686 D28 0.55655 0.00000 -0.00524 0.00000 -0.00524 0.55131 D29 2.62194 0.00001 -0.00549 0.00000 -0.00549 2.61645 D30 -1.55000 0.00001 -0.00531 0.00000 -0.00531 -1.55530 D31 -1.01403 -0.00004 -0.00515 0.00000 -0.00515 -1.01918 D32 1.05136 -0.00003 -0.00541 0.00000 -0.00541 1.04595 D33 -3.12057 -0.00003 -0.00522 0.00000 -0.00522 -3.12580 Item Value Threshold Converged? Maximum Force 0.000814 0.002500 YES RMS Force 0.000248 0.001667 YES Maximum Displacement 0.014930 0.010000 NO RMS Displacement 0.004888 0.006667 YES Predicted change in Energy=-7.285650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236596 -0.157065 0.366099 2 8 0 4.335933 0.495595 -2.095727 3 8 0 4.191838 1.482200 2.460058 4 8 0 0.140345 -0.814190 2.829477 5 8 0 0.279865 -1.791725 -1.730045 6 6 0 3.577243 0.259904 -1.207392 7 6 0 3.486223 0.889826 1.704071 8 6 0 0.897120 -0.576070 1.940240 9 6 0 0.987341 -1.201651 -0.973969 10 15 0 1.041740 1.963346 -0.117524 11 15 0 3.436743 -2.278089 0.833187 12 17 0 2.353377 3.911587 -0.624893 13 17 0 -0.371018 2.960602 1.551183 14 17 0 -0.488159 2.121405 -1.963023 15 17 0 2.190448 -4.148315 1.684123 16 17 0 4.524265 -3.422027 -0.978210 17 17 0 5.253508 -2.368478 2.402894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300571 0.000000 3 O 3.300731 4.663618 0.000000 4 O 3.300652 6.601222 4.671667 0.000000 5 O 3.300716 4.670894 6.601446 4.665220 0.000000 6 C 2.108809 1.191763 3.914323 5.409460 3.918552 7 C 2.108961 3.913551 1.191771 3.919835 5.409676 8 C 2.108952 5.409522 3.919421 1.191701 3.915330 9 C 2.108929 3.918170 5.409658 3.915830 1.191789 10 P 2.481474 4.113306 4.098603 4.148739 4.157070 11 P 2.481384 4.132844 4.166131 4.122428 4.095435 12 Cl 4.189228 4.214603 4.335756 6.258046 6.168353 13 Cl 4.233665 6.444501 4.881740 4.018032 5.811601 14 Cl 4.247414 5.092419 6.471059 5.655156 3.994587 15 Cl 4.203498 6.360525 6.025806 4.078131 4.567318 16 Cl 4.207205 4.078244 5.998637 6.365379 4.608479 17 Cl 4.259183 5.411326 3.994763 5.361176 6.492377 6 7 8 9 10 6 C 0.000000 7 C 2.980218 0.000000 8 C 4.217761 2.984641 0.000000 9 C 2.982989 4.217889 2.981963 0.000000 10 P 3.243194 3.232050 3.271688 3.279278 0.000000 11 P 3.259618 3.285813 3.251480 3.228637 4.962828 12 Cl 3.895118 3.979755 5.370257 5.304066 2.402802 13 Cl 5.521981 4.380617 3.777246 5.054294 2.403120 14 Cl 4.534718 5.546177 4.942755 3.768028 2.402382 15 Cl 5.451280 5.202143 3.807785 4.146776 6.474401 16 Cl 3.808673 5.183072 5.456465 4.176113 6.470781 17 Cl 4.769950 3.772028 4.733380 5.564608 6.546464 11 12 13 14 15 11 P 0.000000 12 Cl 6.450718 0.000000 13 Cl 6.516015 3.614139 0.000000 14 Cl 6.525273 3.615200 3.614915 0.000000 15 Cl 2.403142 8.385709 7.557479 7.732141 0.000000 16 Cl 2.402594 7.656336 8.432057 7.538162 3.614169 17 Cl 2.402662 7.550991 7.794857 8.496294 3.614801 16 17 16 Cl 0.000000 17 Cl 3.615747 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 -0.000027 -0.003665 -0.010325 2 8 0 0.026303 2.294803 2.358245 3 8 0 0.085563 2.367963 -2.304422 4 8 0 -0.031953 -2.301623 -2.379433 5 8 0 -0.080539 -2.374294 2.284967 6 6 0 0.017195 1.464311 1.503552 7 6 0 0.054054 1.511725 -1.476061 8 6 0 -0.019677 -1.471614 -1.524399 9 6 0 -0.051910 -1.517514 1.457037 10 15 0 2.481313 -0.022073 0.007862 11 15 0 -2.481297 0.020074 -0.011977 12 17 0 3.627811 2.082574 0.179489 13 17 0 3.695935 -0.889733 -1.875445 14 17 0 3.691556 -1.183817 1.727485 15 17 0 -3.656444 -2.010362 -0.532984 16 17 0 -3.640555 0.540807 2.026997 17 17 0 -3.717836 1.482159 -1.463206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770843 0.1226033 0.1225800 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9350449171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.522057493 A.U. after 12 cycles Convg = 0.7229D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. 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 -0.000013527 0.000007761 0.000049854 2 8 0.000684338 0.000182460 -0.000773725 3 8 0.000700411 0.000397255 0.000652841 4 8 -0.000678848 -0.000157309 0.000759435 5 8 -0.000636537 -0.000400023 -0.000707146 6 6 -0.000711362 -0.000199387 0.000802361 7 6 -0.000671677 -0.000589994 -0.000630345 8 6 0.000681927 0.000249781 -0.000785092 9 6 0.000660663 0.000531799 0.000714486 10 15 -0.000052191 -0.000221783 0.000016709 11 15 0.000010960 0.000180022 0.000027692 12 17 0.000218853 0.000234955 -0.000080217 13 17 -0.000062784 -0.000030182 0.000245243 14 17 -0.000047381 -0.000204067 -0.000193433 15 17 -0.000183031 -0.000162311 0.000018241 16 17 0.000030684 -0.000103887 -0.000249122 17 17 0.000069501 0.000284910 0.000132219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802361 RMS 0.000434846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001048473 RMS 0.000297415 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 11 Eigenvalues --- 0.00049 0.00243 0.02900 0.03082 0.03181 Eigenvalues --- 0.03213 0.06408 0.06434 0.10099 0.10827 Eigenvalues --- 0.14149 0.14374 0.17196 0.18517 0.18574 Eigenvalues --- 0.18574 0.18668 0.19511 0.21063 0.24927 Eigenvalues --- 0.24987 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25005 0.25015 0.25272 Eigenvalues --- 0.28432 0.30359 0.30384 0.30384 0.30386 Eigenvalues --- 0.30564 1.12912 1.29895 1.29895 1.29902 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74373510D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00593562 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98507 -0.00004 0.00000 -0.00015 -0.00015 3.98492 R2 3.98536 -0.00006 0.00000 -0.00035 -0.00035 3.98500 R3 3.98534 -0.00004 0.00000 -0.00014 -0.00014 3.98520 R4 3.98530 -0.00008 0.00000 -0.00056 -0.00056 3.98474 R5 4.68931 -0.00021 0.00000 -0.00263 -0.00263 4.68668 R6 4.68914 -0.00022 0.00000 -0.00267 -0.00267 4.68647 R7 2.25211 0.00105 0.00000 0.00120 0.00120 2.25330 R8 2.25212 0.00103 0.00000 0.00116 0.00116 2.25328 R9 2.25199 0.00103 0.00000 0.00117 0.00117 2.25316 R10 2.25215 0.00102 0.00000 0.00116 0.00116 2.25332 R11 4.54064 0.00033 0.00000 0.00271 0.00271 4.54335 R12 4.54124 0.00020 0.00000 0.00199 0.00199 4.54323 R13 4.53984 0.00016 0.00000 0.00186 0.00186 4.54170 R14 4.54128 0.00023 0.00000 0.00228 0.00228 4.54356 R15 4.54025 0.00025 0.00000 0.00231 0.00231 4.54256 R16 4.54037 0.00013 0.00000 0.00166 0.00166 4.54203 A1 1.56932 0.00001 0.00000 -0.00013 -0.00013 1.56919 A2 1.57120 -0.00003 0.00000 -0.00045 -0.00045 1.57075 A3 1.56253 0.00008 0.00000 0.00060 0.00060 1.56313 A4 1.57278 -0.00009 0.00000 -0.00004 -0.00004 1.57274 A5 1.57222 -0.00002 0.00000 -0.00021 -0.00021 1.57202 A6 1.55558 0.00049 0.00000 0.00352 0.00352 1.55910 A7 1.58910 -0.00046 0.00000 -0.00305 -0.00305 1.58605 A8 1.57044 0.00004 0.00000 0.00079 0.00079 1.57123 A9 1.58021 -0.00017 0.00000 -0.00117 -0.00117 1.57904 A10 1.56766 0.00018 0.00000 0.00061 0.00061 1.56827 A11 1.58497 -0.00039 0.00000 -0.00291 -0.00291 1.58207 A12 1.55353 0.00037 0.00000 0.00244 0.00244 1.55597 A13 2.06139 0.00007 0.00000 0.00134 0.00134 2.06273 A14 2.09710 -0.00029 0.00000 -0.00171 -0.00171 2.09539 A15 2.10898 -0.00052 0.00000 -0.00421 -0.00422 2.10476 A16 1.70224 0.00016 0.00000 0.00167 0.00167 1.70390 A17 1.70326 0.00028 0.00000 0.00155 0.00155 1.70481 A18 1.70293 0.00053 0.00000 0.00281 0.00281 1.70573 A19 2.07264 0.00002 0.00000 -0.00020 -0.00020 2.07244 A20 2.07600 -0.00002 0.00000 0.00051 0.00051 2.07651 A21 2.11865 -0.00073 0.00000 -0.00480 -0.00480 2.11385 A22 1.70234 0.00001 0.00000 -0.00002 -0.00002 1.70232 A23 1.70271 0.00046 0.00000 0.00266 0.00266 1.70537 A24 1.70357 0.00048 0.00000 0.00322 0.00322 1.70679 A25 3.14106 -0.00007 0.00000 -0.00043 -0.00043 3.14063 A26 3.14239 -0.00032 0.00000 -0.00211 -0.00211 3.14028 A27 3.14061 0.00012 0.00000 0.00080 0.00080 3.14142 A28 3.14101 -0.00026 0.00000 -0.00173 -0.00173 3.13928 A29 3.14275 -0.00009 0.00000 -0.00056 -0.00056 3.14218 A30 3.14263 -0.00010 0.00000 -0.00062 -0.00062 3.14201 A31 3.14469 0.00003 0.00000 0.00046 0.00046 3.14515 A32 3.14294 0.00000 0.00000 0.00008 0.00008 3.14303 A33 3.14173 -0.00006 0.00000 -0.00042 -0.00042 3.14131 A34 3.14241 -0.00001 0.00000 -0.00003 -0.00003 3.14238 A35 3.14361 -0.00008 0.00000 -0.00048 -0.00048 3.14313 D1 -0.72359 0.00002 0.00000 -0.00137 -0.00137 -0.72496 D2 -2.79751 -0.00002 0.00000 -0.00354 -0.00354 -2.80105 D3 1.36303 0.00001 0.00000 -0.00173 -0.00173 1.36130 D4 0.84586 0.00002 0.00000 -0.00155 -0.00154 0.84432 D5 -1.22806 -0.00002 0.00000 -0.00371 -0.00371 -1.23177 D6 2.93248 0.00001 0.00000 -0.00190 -0.00190 2.93058 D7 2.41794 0.00000 0.00000 -0.00170 -0.00170 2.41624 D8 0.34402 -0.00003 0.00000 -0.00387 -0.00387 0.34015 D9 -1.77862 0.00000 0.00000 -0.00206 -0.00206 -1.78068 D10 -2.29467 0.00004 0.00000 -0.00096 -0.00096 -2.29563 D11 1.91459 0.00001 0.00000 -0.00313 -0.00312 1.91147 D12 -0.20805 0.00003 0.00000 -0.00131 -0.00131 -0.20936 D13 2.97259 0.00003 0.00000 -0.00171 -0.00171 2.97088 D14 -1.24696 0.00002 0.00000 -0.00167 -0.00167 -1.24863 D15 0.86244 0.00002 0.00000 -0.00063 -0.00063 0.86181 D16 0.89671 -0.00002 0.00000 -0.00406 -0.00406 0.89265 D17 2.96035 -0.00002 0.00000 -0.00403 -0.00402 2.95632 D18 -1.21344 -0.00003 0.00000 -0.00299 -0.00299 -1.21643 D19 -1.22734 0.00001 0.00000 -0.00185 -0.00185 -1.22919 D20 0.83630 0.00001 0.00000 -0.00181 -0.00181 0.83449 D21 2.94570 0.00000 0.00000 -0.00077 -0.00077 2.94492 D22 -2.59035 -0.00001 0.00000 -0.00036 -0.00036 -2.59070 D23 -0.52521 0.00001 0.00000 -0.00010 -0.00010 -0.52531 D24 1.58623 0.00000 0.00000 0.00055 0.00055 1.58678 D25 2.12348 -0.00001 0.00000 -0.00022 -0.00022 2.12326 D26 -2.09457 0.00000 0.00000 0.00003 0.00004 -2.09453 D27 0.01686 -0.00001 0.00000 0.00069 0.00069 0.01756 D28 0.55131 0.00001 0.00000 -0.00003 -0.00003 0.55128 D29 2.61645 0.00002 0.00000 0.00022 0.00022 2.61667 D30 -1.55530 0.00001 0.00000 0.00088 0.00088 -1.55442 D31 -1.01918 -0.00003 0.00000 -0.00080 -0.00080 -1.01998 D32 1.04595 -0.00002 0.00000 -0.00055 -0.00055 1.04541 D33 -3.12580 -0.00003 0.00000 0.00011 0.00011 -3.12569 Item Value Threshold Converged? Maximum Force 0.001048 0.002500 YES RMS Force 0.000297 0.001667 YES Maximum Displacement 0.022619 0.010000 NO RMS Displacement 0.005940 0.006667 YES Predicted change in Energy=-1.371648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.237164 -0.156756 0.365970 2 8 0 4.336802 0.494560 -2.096696 3 8 0 4.200378 1.471960 2.461373 4 8 0 0.140208 -0.809987 2.830513 5 8 0 0.275509 -1.782375 -1.733101 6 6 0 3.577538 0.259528 -1.207829 7 6 0 3.490664 0.884482 1.704434 8 6 0 0.897792 -0.573720 1.940639 9 6 0 0.985527 -1.196490 -0.975181 10 15 0 1.041877 1.961912 -0.117086 11 15 0 3.436142 -2.276844 0.832800 12 17 0 2.350625 3.914234 -0.623021 13 17 0 -0.376072 2.952271 1.552843 14 17 0 -0.484969 2.110543 -1.967172 15 17 0 2.188625 -4.147039 1.685421 16 17 0 4.523643 -3.422913 -0.978885 17 17 0 5.251957 -2.356509 2.405527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.301123 0.000000 3 O 3.301157 4.663681 0.000000 4 O 3.301198 6.602320 4.672101 0.000000 5 O 3.301034 4.670196 6.602189 4.668021 0.000000 6 C 2.108729 1.192395 3.914200 5.409927 3.917738 7 C 2.108773 3.913640 1.192385 3.919800 5.409805 8 C 2.108876 5.409999 3.919573 1.192322 3.917199 9 C 2.108632 3.917715 5.409787 3.917558 1.192405 10 P 2.480082 4.114427 4.106658 4.145452 4.149519 11 P 2.479971 4.132048 4.158105 4.123798 4.100969 12 Cl 4.190935 4.220283 4.347388 6.255486 6.163581 13 Cl 4.231279 6.447531 4.894962 4.006691 5.799902 14 Cl 4.241958 5.087008 6.478602 5.651383 3.973402 15 Cl 4.203054 6.361094 6.018505 4.079603 4.575799 16 Cl 4.207661 4.078113 5.991633 6.368155 4.615934 17 Cl 4.252962 5.407044 3.970656 5.357455 6.497916 6 7 8 9 10 6 C 0.000000 7 C 2.979830 0.000000 8 C 4.217605 2.984147 0.000000 9 C 2.982052 4.217404 2.982875 0.000000 10 P 3.243055 3.236564 3.268704 3.273379 0.000000 11 P 3.258427 3.279741 3.251332 3.231327 4.960025 12 Cl 3.899255 3.986996 5.368874 5.301605 2.404236 13 Cl 5.522971 4.387526 3.769049 5.045501 2.404174 14 Cl 4.528446 5.548836 4.938449 3.752716 2.403366 15 Cl 5.451404 5.197294 3.807885 4.151142 6.471734 16 Cl 3.808924 5.178890 5.457867 4.180340 6.470065 17 Cl 4.764837 3.754691 4.727919 5.565722 6.537363 11 12 13 14 15 11 P 0.000000 12 Cl 6.451916 0.000000 13 Cl 6.511151 3.618651 0.000000 14 Cl 6.516451 3.619480 3.620894 0.000000 15 Cl 2.404348 8.386851 7.549533 7.723139 0.000000 16 Cl 2.403817 7.660442 8.429699 7.528748 3.615964 17 Cl 2.403540 7.544008 7.783632 8.484538 3.620574 16 17 16 Cl 0.000000 17 Cl 3.622418 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 0.000014 0.004348 0.009565 2 8 0 -0.024458 0.286904 -3.279353 3 8 0 -0.069107 3.293204 0.285768 4 8 0 0.027763 -0.276309 3.298694 5 8 0 0.066527 -3.284074 -0.270938 6 6 0 -0.016349 0.184008 -2.091433 7 6 0 -0.045141 2.105227 0.186170 8 6 0 0.017604 -0.174489 2.110771 9 6 0 0.044258 -2.096116 -0.170498 10 15 0 -2.479951 -0.019676 0.007754 11 15 0 2.479896 0.020782 -0.003501 12 17 0 -3.629306 1.504624 -1.453698 13 17 0 -3.690617 0.493837 2.020376 14 17 0 -3.683470 -2.010949 -0.594365 15 17 0 3.653256 -1.224065 1.686018 16 17 0 3.640259 -0.867193 -1.912269 17 17 0 3.709419 2.076171 0.198118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766684 0.1227623 0.1227372 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.0357063279 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5041. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.522034900 A.U. after 17 cycles Convg = 0.6358D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5041. 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 0.000062527 0.000031717 0.000028229 2 8 -0.000221382 -0.000089842 0.000257456 3 8 -0.000144132 -0.000235607 -0.000246458 4 8 0.000221695 0.000119322 -0.000275923 5 8 0.000203878 0.000227474 0.000187726 6 6 0.000186954 0.000052101 -0.000267593 7 6 0.000114460 0.000250369 0.000220401 8 6 -0.000231060 -0.000100575 0.000250267 9 6 -0.000201994 -0.000265868 -0.000154618 10 15 -0.000163076 0.000129628 0.000040023 11 15 0.000061601 -0.000164811 0.000011714 12 17 0.000000535 0.000069555 0.000002520 13 17 0.000070333 -0.000038908 -0.000056530 14 17 0.000050209 -0.000024909 0.000018005 15 17 0.000019752 -0.000002947 0.000001471 16 17 0.000016803 -0.000012190 -0.000000787 17 17 -0.000047103 0.000055490 -0.000015900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275923 RMS 0.000148838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370431 RMS 0.000094783 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 12 11 Trust test=-1.65D+00 RLast= 1.74D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.87479. Iteration 1 RMS(Cart)= 0.00519872 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98492 -0.00002 0.00013 0.00000 0.00013 3.98505 R2 3.98500 -0.00003 0.00031 0.00000 0.00031 3.98531 R3 3.98520 -0.00002 0.00013 0.00000 0.00013 3.98532 R4 3.98474 0.00000 0.00049 0.00000 0.00049 3.98523 R5 4.68668 0.00014 0.00230 0.00000 0.00230 4.68898 R6 4.68647 0.00013 0.00234 0.00000 0.00234 4.68880 R7 2.25330 -0.00035 -0.00105 0.00000 -0.00105 2.25226 R8 2.25328 -0.00036 -0.00102 0.00000 -0.00102 2.25227 R9 2.25316 -0.00037 -0.00103 0.00000 -0.00103 2.25214 R10 2.25332 -0.00035 -0.00102 0.00000 -0.00102 2.25230 R11 4.54335 0.00006 -0.00237 0.00000 -0.00237 4.54098 R12 4.54323 -0.00010 -0.00174 0.00000 -0.00174 4.54149 R13 4.54170 -0.00005 -0.00163 0.00000 -0.00163 4.54008 R14 4.54356 -0.00001 -0.00199 0.00000 -0.00199 4.54157 R15 4.54256 0.00002 -0.00202 0.00000 -0.00202 4.54053 R16 4.54203 -0.00005 -0.00145 0.00000 -0.00145 4.54058 A1 1.56919 0.00001 0.00012 0.00000 0.00012 1.56931 A2 1.57075 -0.00002 0.00039 0.00000 0.00039 1.57114 A3 1.56313 0.00006 -0.00053 0.00000 -0.00053 1.56261 A4 1.57274 -0.00004 0.00003 0.00000 0.00003 1.57278 A5 1.57202 0.00002 0.00018 0.00000 0.00018 1.57220 A6 1.55910 0.00000 -0.00308 0.00000 -0.00308 1.55602 A7 1.58605 -0.00004 0.00267 0.00000 0.00267 1.58872 A8 1.57123 -0.00001 -0.00069 0.00000 -0.00069 1.57054 A9 1.57904 -0.00009 0.00102 0.00000 0.00102 1.58007 A10 1.56827 0.00007 -0.00053 0.00000 -0.00053 1.56774 A11 1.58207 0.00002 0.00254 0.00000 0.00254 1.58461 A12 1.55597 0.00002 -0.00213 0.00000 -0.00213 1.55383 A13 2.06273 0.00012 -0.00117 0.00000 -0.00117 2.06156 A14 2.09539 -0.00003 0.00149 0.00000 0.00150 2.09689 A15 2.10476 -0.00008 0.00369 0.00000 0.00369 2.10845 A16 1.70390 -0.00005 -0.00146 0.00000 -0.00146 1.70244 A17 1.70481 -0.00002 -0.00136 0.00000 -0.00136 1.70345 A18 1.70573 0.00008 -0.00246 0.00000 -0.00246 1.70328 A19 2.07244 0.00008 0.00018 0.00000 0.00018 2.07262 A20 2.07651 0.00005 -0.00045 0.00000 -0.00045 2.07607 A21 2.11385 -0.00017 0.00420 0.00000 0.00420 2.11805 A22 1.70232 -0.00007 0.00002 0.00000 0.00002 1.70234 A23 1.70537 0.00005 -0.00232 0.00000 -0.00232 1.70304 A24 1.70679 0.00007 -0.00282 0.00000 -0.00282 1.70397 A25 3.14063 -0.00004 0.00038 0.00000 0.00038 3.14101 A26 3.14028 -0.00019 0.00185 0.00000 0.00185 3.14212 A27 3.14142 0.00010 -0.00070 0.00000 -0.00070 3.14071 A28 3.13928 -0.00013 0.00151 0.00000 0.00151 3.14080 A29 3.14218 -0.00003 0.00049 0.00000 0.00049 3.14267 A30 3.14201 -0.00002 0.00054 0.00000 0.00054 3.14255 A31 3.14515 -0.00004 -0.00041 0.00000 -0.00041 3.14475 A32 3.14303 -0.00001 -0.00007 0.00000 -0.00007 3.14295 A33 3.14131 -0.00007 0.00037 0.00000 0.00037 3.14168 A34 3.14238 -0.00002 0.00003 0.00000 0.00003 3.14241 A35 3.14313 -0.00006 0.00042 0.00000 0.00042 3.14355 D1 -0.72496 -0.00002 0.00120 0.00000 0.00120 -0.72376 D2 -2.80105 -0.00003 0.00310 0.00000 0.00310 -2.79796 D3 1.36130 -0.00002 0.00151 0.00000 0.00151 1.36281 D4 0.84432 -0.00001 0.00135 0.00000 0.00135 0.84567 D5 -1.23177 -0.00002 0.00325 0.00000 0.00325 -1.22853 D6 2.93058 -0.00001 0.00166 0.00000 0.00166 2.93224 D7 2.41624 0.00000 0.00149 0.00000 0.00149 2.41773 D8 0.34015 0.00000 0.00339 0.00000 0.00339 0.34353 D9 -1.78068 0.00001 0.00180 0.00000 0.00180 -1.77888 D10 -2.29563 0.00000 0.00084 0.00000 0.00084 -2.29479 D11 1.91147 -0.00001 0.00273 0.00000 0.00273 1.91420 D12 -0.20936 0.00000 0.00114 0.00000 0.00114 -0.20821 D13 2.97088 -0.00004 0.00149 0.00000 0.00149 2.97238 D14 -1.24863 0.00001 0.00146 0.00000 0.00146 -1.24717 D15 0.86181 -0.00001 0.00055 0.00000 0.00055 0.86236 D16 0.89265 -0.00002 0.00355 0.00000 0.00355 0.89620 D17 2.95632 0.00002 0.00352 0.00000 0.00352 2.95984 D18 -1.21643 0.00001 0.00261 0.00000 0.00261 -1.21381 D19 -1.22919 -0.00002 0.00162 0.00000 0.00162 -1.22757 D20 0.83449 0.00002 0.00158 0.00000 0.00159 0.83607 D21 2.94492 0.00001 0.00068 0.00000 0.00068 2.94560 D22 -2.59070 0.00001 0.00031 0.00000 0.00031 -2.59039 D23 -0.52531 0.00003 0.00009 0.00000 0.00009 -0.52522 D24 1.58678 0.00002 -0.00048 0.00000 -0.00048 1.58630 D25 2.12326 0.00000 0.00019 0.00000 0.00019 2.12345 D26 -2.09453 0.00002 -0.00003 0.00000 -0.00003 -2.09456 D27 0.01756 0.00001 -0.00061 0.00000 -0.00061 0.01695 D28 0.55128 -0.00002 0.00003 0.00000 0.00003 0.55131 D29 2.61667 0.00001 -0.00020 0.00000 -0.00020 2.61648 D30 -1.55442 -0.00001 -0.00077 0.00000 -0.00077 -1.55519 D31 -1.01998 -0.00001 0.00070 0.00000 0.00070 -1.01928 D32 1.04541 0.00001 0.00048 0.00000 0.00048 1.04589 D33 -3.12569 0.00000 -0.00010 0.00000 -0.00010 -3.12578 Item Value Threshold Converged? Maximum Force 0.000370 0.002500 YES RMS Force 0.000095 0.001667 YES Maximum Displacement 0.019788 0.010000 NO RMS Displacement 0.005197 0.006667 YES Predicted change in Energy=-3.341267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236667 -0.157026 0.366083 2 8 0 4.336042 0.495466 -2.095848 3 8 0 4.192909 1.480920 2.460225 4 8 0 0.140328 -0.813664 2.829606 5 8 0 0.279318 -1.790555 -1.730429 6 6 0 3.577280 0.259857 -1.207447 7 6 0 3.486780 0.889157 1.704117 8 6 0 0.897203 -0.575776 1.940290 9 6 0 0.987113 -1.201006 -0.974121 10 15 0 1.041757 1.963167 -0.117469 11 15 0 3.436668 -2.277933 0.833138 12 17 0 2.353034 3.911918 -0.624658 13 17 0 -0.371652 2.959561 1.551391 14 17 0 -0.487762 2.120046 -1.963544 15 17 0 2.190221 -4.148156 1.684285 16 17 0 4.524187 -3.422138 -0.978296 17 17 0 5.253316 -2.366980 2.403225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300641 0.000000 3 O 3.300785 4.663626 0.000000 4 O 3.300721 6.601359 4.671720 0.000000 5 O 3.300756 4.670806 6.601539 4.665571 0.000000 6 C 2.108799 1.191842 3.914308 5.409518 3.918450 7 C 2.108937 3.913563 1.191847 3.919830 5.409693 8 C 2.108943 5.409582 3.919439 1.191779 3.915564 9 C 2.108892 3.918113 5.409675 3.916047 1.191866 10 P 2.481300 4.113446 4.099613 4.148327 4.156126 11 P 2.481207 4.132744 4.165127 4.122600 4.096129 12 Cl 4.189442 4.215314 4.337211 6.257727 6.167757 13 Cl 4.233367 6.444881 4.883397 4.016614 5.810138 14 Cl 4.246732 5.091744 6.472009 5.654683 3.991936 15 Cl 4.203443 6.360596 6.024893 4.078316 4.568381 16 Cl 4.207262 4.078227 5.997761 6.365727 4.609412 17 Cl 4.258405 5.410790 3.991747 5.360713 6.493074 6 7 8 9 10 6 C 0.000000 7 C 2.980170 0.000000 8 C 4.217741 2.984579 0.000000 9 C 2.982872 4.217828 2.982078 0.000000 10 P 3.243176 3.232616 3.271314 3.278540 0.000000 11 P 3.259469 3.285053 3.251461 3.228975 4.962477 12 Cl 3.895635 3.980661 5.370084 5.303758 2.402981 13 Cl 5.522106 4.381483 3.776221 5.053194 2.403252 14 Cl 4.533934 5.546513 4.942216 3.766112 2.402505 15 Cl 5.451296 5.201537 3.807798 4.147323 6.474068 16 Cl 3.808704 5.182549 5.456640 4.176642 6.470691 17 Cl 4.769310 3.769858 4.732699 5.564751 6.545326 11 12 13 14 15 11 P 0.000000 12 Cl 6.450867 0.000000 13 Cl 6.515407 3.614704 0.000000 14 Cl 6.524171 3.615735 3.615665 0.000000 15 Cl 2.403293 8.385853 7.556487 7.731016 0.000000 16 Cl 2.402747 7.656849 8.431763 7.536986 3.614393 17 Cl 2.402772 7.550118 7.793454 8.494825 3.615524 16 17 16 Cl 0.000000 17 Cl 3.616582 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 -0.000025 -0.002807 -0.010528 2 8 0 0.026072 2.123002 2.514246 3 8 0 0.083503 2.524822 -2.131683 4 8 0 -0.031428 -2.127960 -2.535899 5 8 0 -0.078785 -2.529282 2.112139 6 6 0 0.017089 1.354777 1.603072 7 6 0 0.052938 1.612186 -1.365744 8 6 0 -0.019417 -1.360285 -1.624379 9 6 0 -0.050952 -1.616263 1.346524 10 15 0 2.481142 -0.022319 0.006126 11 15 0 -2.481121 0.020634 -0.010354 12 17 0 3.627998 2.065070 0.325264 13 17 0 3.695270 -0.755963 -1.933792 14 17 0 3.690545 -1.302456 1.640331 15 17 0 -3.656046 -1.968306 -0.673289 16 17 0 -3.640518 0.396134 2.060393 17 17 0 -3.716784 1.581757 -1.355475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770320 0.1226220 0.1226008 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9474172852 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.522047702 A.U. after 19 cycles Convg = 0.8408D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. 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 -0.000006260 0.000010216 0.000049290 2 8 0.000574402 0.000156244 -0.000640635 3 8 0.000585396 0.000325566 0.000541622 4 8 -0.000567806 -0.000129626 0.000630087 5 8 -0.000522043 -0.000326351 -0.000591379 6 6 -0.000601401 -0.000150614 0.000671563 7 6 -0.000572047 -0.000495871 -0.000515611 8 6 0.000569401 0.000194003 -0.000656967 9 6 0.000557652 0.000444467 0.000595756 10 15 -0.000050088 -0.000147179 0.000008739 11 15 0.000045205 0.000136493 0.000008522 12 17 0.000172304 0.000217908 -0.000057853 13 17 -0.000042001 -0.000039414 0.000202224 14 17 -0.000045255 -0.000200156 -0.000176355 15 17 -0.000169955 -0.000157134 0.000030742 16 17 0.000023227 -0.000097578 -0.000216346 17 17 0.000049271 0.000259026 0.000116601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671563 RMS 0.000363616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000874102 RMS 0.000255860 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 12 11 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95421. Iteration 1 RMS(Cart)= 0.00070941 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98505 -0.00004 0.00002 0.00000 0.00002 3.98507 R2 3.98531 -0.00006 0.00004 0.00000 0.00004 3.98536 R3 3.98532 -0.00003 0.00002 0.00000 0.00002 3.98534 R4 3.98523 -0.00008 0.00007 0.00000 0.00007 3.98529 R5 4.68898 -0.00016 0.00031 0.00000 0.00031 4.68929 R6 4.68880 -0.00016 0.00032 0.00000 0.00032 4.68912 R7 2.25226 0.00087 -0.00014 0.00000 -0.00014 2.25211 R8 2.25227 0.00085 -0.00014 0.00000 -0.00014 2.25213 R9 2.25214 0.00086 -0.00014 0.00000 -0.00014 2.25199 R10 2.25230 0.00085 -0.00014 0.00000 -0.00014 2.25216 R11 4.54098 0.00029 -0.00032 0.00000 -0.00032 4.54065 R12 4.54149 0.00015 -0.00024 0.00000 -0.00024 4.54125 R13 4.54008 0.00015 -0.00022 0.00000 -0.00022 4.53986 R14 4.54157 0.00022 -0.00027 0.00000 -0.00027 4.54129 R15 4.54053 0.00022 -0.00028 0.00000 -0.00028 4.54026 R16 4.54058 0.00010 -0.00020 0.00000 -0.00020 4.54038 A1 1.56931 0.00000 0.00002 0.00000 0.00002 1.56932 A2 1.57114 -0.00002 0.00005 0.00000 0.00005 1.57119 A3 1.56261 0.00006 -0.00007 0.00000 -0.00007 1.56254 A4 1.57278 -0.00004 0.00000 0.00000 0.00000 1.57278 A5 1.57220 -0.00002 0.00002 0.00000 0.00002 1.57222 A6 1.55602 0.00045 -0.00042 0.00000 -0.00042 1.55560 A7 1.58872 -0.00040 0.00036 0.00000 0.00036 1.58908 A8 1.57054 0.00004 -0.00009 0.00000 -0.00009 1.57045 A9 1.58007 -0.00014 0.00014 0.00000 0.00014 1.58021 A10 1.56774 0.00012 -0.00007 0.00000 -0.00007 1.56766 A11 1.58461 -0.00036 0.00035 0.00000 0.00035 1.58496 A12 1.55383 0.00031 -0.00029 0.00000 -0.00029 1.55354 A13 2.06156 0.00012 -0.00016 0.00000 -0.00016 2.06140 A14 2.09689 -0.00026 0.00020 0.00000 0.00020 2.09709 A15 2.10845 -0.00051 0.00050 0.00000 0.00050 2.10895 A16 1.70244 0.00011 -0.00020 0.00000 -0.00020 1.70225 A17 1.70345 0.00024 -0.00019 0.00000 -0.00019 1.70327 A18 1.70328 0.00050 -0.00034 0.00000 -0.00034 1.70294 A19 2.07262 0.00001 0.00002 0.00000 0.00002 2.07264 A20 2.07607 0.00001 -0.00006 0.00000 -0.00006 2.07601 A21 2.11805 -0.00066 0.00057 0.00000 0.00057 2.11862 A22 1.70234 0.00000 0.00000 0.00000 0.00000 1.70234 A23 1.70304 0.00041 -0.00032 0.00000 -0.00032 1.70273 A24 1.70397 0.00042 -0.00038 0.00000 -0.00038 1.70359 A25 3.14101 -0.00006 0.00005 0.00000 0.00005 3.14106 A26 3.14212 -0.00028 0.00025 0.00000 0.00025 3.14238 A27 3.14071 0.00011 -0.00010 0.00000 -0.00010 3.14062 A28 3.14080 -0.00023 0.00021 0.00000 0.00021 3.14100 A29 3.14267 -0.00008 0.00007 0.00000 0.00007 3.14274 A30 3.14255 -0.00009 0.00007 0.00000 0.00007 3.14262 A31 3.14475 0.00005 -0.00006 0.00000 -0.00006 3.14469 A32 3.14295 0.00001 -0.00001 0.00000 -0.00001 3.14294 A33 3.14168 -0.00006 0.00005 0.00000 0.00005 3.14173 A34 3.14241 -0.00001 0.00000 0.00000 0.00000 3.14241 A35 3.14355 -0.00007 0.00006 0.00000 0.00006 3.14361 D1 -0.72376 0.00001 0.00016 0.00000 0.00016 -0.72360 D2 -2.79796 -0.00001 0.00042 0.00000 0.00042 -2.79753 D3 1.36281 0.00001 0.00021 0.00000 0.00021 1.36302 D4 0.84567 0.00001 0.00018 0.00000 0.00018 0.84585 D5 -1.22853 -0.00001 0.00044 0.00000 0.00044 -1.22808 D6 2.93224 0.00001 0.00023 0.00000 0.00023 2.93247 D7 2.41773 0.00000 0.00020 0.00000 0.00020 2.41793 D8 0.34353 -0.00003 0.00046 0.00000 0.00046 0.34400 D9 -1.77888 0.00000 0.00025 0.00000 0.00025 -1.77864 D10 -2.29479 0.00003 0.00011 0.00000 0.00011 -2.29468 D11 1.91420 0.00001 0.00037 0.00000 0.00037 1.91457 D12 -0.20821 0.00003 0.00016 0.00000 0.00016 -0.20806 D13 2.97238 0.00001 0.00020 0.00000 0.00020 2.97258 D14 -1.24717 0.00001 0.00020 0.00000 0.00020 -1.24697 D15 0.86236 0.00002 0.00007 0.00000 0.00007 0.86244 D16 0.89620 -0.00003 0.00049 0.00000 0.00049 0.89669 D17 2.95984 -0.00004 0.00048 0.00000 0.00048 2.96032 D18 -1.21381 -0.00003 0.00036 0.00000 0.00036 -1.21346 D19 -1.22757 0.00002 0.00022 0.00000 0.00022 -1.22735 D20 0.83607 0.00001 0.00022 0.00000 0.00022 0.83629 D21 2.94560 0.00003 0.00009 0.00000 0.00009 2.94569 D22 -2.59039 -0.00001 0.00004 0.00000 0.00004 -2.59035 D23 -0.52522 0.00000 0.00001 0.00000 0.00001 -0.52521 D24 1.58630 -0.00001 -0.00007 0.00000 -0.00007 1.58623 D25 2.12345 -0.00002 0.00003 0.00000 0.00003 2.12348 D26 -2.09456 0.00000 0.00000 0.00000 0.00000 -2.09457 D27 0.01695 -0.00001 -0.00008 0.00000 -0.00008 0.01687 D28 0.55131 0.00000 0.00000 0.00000 0.00000 0.55131 D29 2.61648 0.00001 -0.00003 0.00000 -0.00003 2.61645 D30 -1.55519 0.00001 -0.00011 0.00000 -0.00011 -1.55530 D31 -1.01928 -0.00004 0.00010 0.00000 0.00010 -1.01919 D32 1.04589 -0.00002 0.00007 0.00000 0.00007 1.04595 D33 -3.12578 -0.00003 -0.00001 0.00000 -0.00001 -3.12580 Item Value Threshold Converged? Maximum Force 0.000874 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.002701 0.010000 YES RMS Displacement 0.000709 0.006667 YES Predicted change in Energy=-1.289231D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.1088 -DE/DX = 0.0 ! ! R2 R(1,7) 2.1089 -DE/DX = -0.0001 ! ! R3 R(1,8) 2.1089 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1089 -DE/DX = -0.0001 ! ! R5 R(1,10) 2.4813 -DE/DX = -0.0002 ! ! R6 R(1,11) 2.4812 -DE/DX = -0.0002 ! ! R7 R(2,6) 1.1918 -DE/DX = 0.0009 ! ! R8 R(3,7) 1.1918 -DE/DX = 0.0009 ! ! R9 R(4,8) 1.1918 -DE/DX = 0.0009 ! ! R10 R(5,9) 1.1919 -DE/DX = 0.0008 ! ! R11 R(10,12) 2.403 -DE/DX = 0.0003 ! ! R12 R(10,13) 2.4033 -DE/DX = 0.0001 ! ! R13 R(10,14) 2.4025 -DE/DX = 0.0001 ! ! R14 R(11,15) 2.4033 -DE/DX = 0.0002 ! ! R15 R(11,16) 2.4027 -DE/DX = 0.0002 ! ! R16 R(11,17) 2.4028 -DE/DX = 0.0001 ! ! A1 A(6,1,7) 89.9147 -DE/DX = 0.0 ! ! A2 A(6,1,9) 90.0198 -DE/DX = 0.0 ! ! A3 A(6,1,10) 89.5308 -DE/DX = 0.0001 ! ! A4 A(6,1,11) 90.1134 -DE/DX = 0.0 ! ! A5 A(7,1,8) 90.0802 -DE/DX = 0.0 ! ! A6 A(7,1,10) 89.1533 -DE/DX = 0.0004 ! ! A7 A(7,1,11) 91.027 -DE/DX = -0.0004 ! ! A8 A(8,1,9) 89.9853 -DE/DX = 0.0 ! ! A9 A(8,1,10) 90.5311 -DE/DX = -0.0001 ! ! A10 A(8,1,11) 89.8247 -DE/DX = 0.0001 ! ! A11 A(9,1,10) 90.7914 -DE/DX = -0.0004 ! ! A12 A(9,1,11) 89.028 -DE/DX = 0.0003 ! ! A13 A(1,10,12) 118.1186 -DE/DX = 0.0001 ! ! A14 A(1,10,13) 120.1429 -DE/DX = -0.0003 ! ! A15 A(1,10,14) 120.8052 -DE/DX = -0.0005 ! ! A16 A(12,10,13) 97.5429 -DE/DX = 0.0001 ! ! A17 A(12,10,14) 97.6006 -DE/DX = 0.0002 ! ! A18 A(13,10,14) 97.5906 -DE/DX = 0.0005 ! ! A19 A(1,11,15) 118.7521 -DE/DX = 0.0 ! ! A20 A(1,11,16) 118.9499 -DE/DX = 0.0 ! ! A21 A(1,11,17) 121.3552 -DE/DX = -0.0007 ! ! A22 A(15,11,16) 97.5369 -DE/DX = 0.0 ! ! A23 A(15,11,17) 97.5772 -DE/DX = 0.0004 ! ! A24 A(16,11,17) 97.6303 -DE/DX = 0.0004 ! ! A25 L(1,6,2,11,-1) 179.9664 -DE/DX = -0.0001 ! ! A26 L(1,7,3,11,-1) 180.0305 -DE/DX = -0.0003 ! ! A27 L(1,8,4,11,-1) 179.9497 -DE/DX = 0.0001 ! ! A28 L(1,9,5,10,-1) 179.9543 -DE/DX = -0.0002 ! ! A29 L(6,1,8,7,-2) 180.062 -DE/DX = -0.0001 ! ! A30 L(7,1,9,6,-2) 180.0548 -DE/DX = -0.0001 ! ! A31 L(10,1,11,6,-2) 180.1807 -DE/DX = 0.0001 ! ! A32 L(1,6,2,11,-2) 180.0779 -DE/DX = 0.0 ! ! A33 L(1,7,3,11,-2) 180.0048 -DE/DX = -0.0001 ! ! A34 L(1,8,4,11,-2) 180.0466 -DE/DX = 0.0 ! ! A35 L(1,9,5,10,-2) 180.1123 -DE/DX = -0.0001 ! ! D1 D(6,1,10,12) -41.4685 -DE/DX = 0.0 ! ! D2 D(6,1,10,13) -160.3111 -DE/DX = 0.0 ! ! D3 D(6,1,10,14) 78.0835 -DE/DX = 0.0 ! ! D4 D(7,1,10,12) 48.4532 -DE/DX = 0.0 ! ! D5 D(7,1,10,13) -70.3894 -DE/DX = 0.0 ! ! D6 D(7,1,10,14) 168.0052 -DE/DX = 0.0 ! ! D7 D(8,1,10,12) 138.5256 -DE/DX = 0.0 ! ! D8 D(8,1,10,13) 19.683 -DE/DX = 0.0 ! ! D9 D(8,1,10,14) -101.9224 -DE/DX = 0.0 ! ! D10 D(9,1,10,12) -131.4817 -DE/DX = 0.0 ! ! D11 D(9,1,10,13) 109.6757 -DE/DX = 0.0 ! ! D12 D(9,1,10,14) -11.9298 -DE/DX = 0.0 ! ! D13 D(12,10,11,15) 170.3047 -DE/DX = 0.0 ! ! D14 D(12,10,11,16) -71.4574 -DE/DX = 0.0 ! ! D15 D(12,10,11,17) 49.4098 -DE/DX = 0.0 ! ! D16 D(13,10,11,15) 51.3485 -DE/DX = 0.0 ! ! D17 D(13,10,11,16) 169.5864 -DE/DX = 0.0 ! ! D18 D(13,10,11,17) -69.5464 -DE/DX = 0.0 ! ! D19 D(14,10,11,15) -70.3346 -DE/DX = 0.0 ! ! D20 D(14,10,11,16) 47.9033 -DE/DX = 0.0 ! ! D21 D(14,10,11,17) 168.7705 -DE/DX = 0.0 ! ! D22 D(6,1,11,15) -148.4185 -DE/DX = 0.0 ! ! D23 D(6,1,11,16) -30.093 -DE/DX = 0.0 ! ! D24 D(6,1,11,17) 90.888 -DE/DX = 0.0 ! ! D25 D(7,1,11,15) 121.6648 -DE/DX = 0.0 ! ! D26 D(7,1,11,16) -120.0097 -DE/DX = 0.0 ! ! D27 D(7,1,11,17) 0.9713 -DE/DX = 0.0 ! ! D28 D(8,1,11,15) 31.5877 -DE/DX = 0.0 ! ! D29 D(8,1,11,16) 149.9132 -DE/DX = 0.0 ! ! D30 D(8,1,11,17) -89.1058 -DE/DX = 0.0 ! ! D31 D(9,1,11,15) -58.4006 -DE/DX = 0.0 ! ! D32 D(9,1,11,16) 59.9249 -DE/DX = 0.0 ! ! D33 D(9,1,11,17) -179.0942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 2.236667 -0.157026 0.366083 2 8 0 4.336042 0.495466 -2.095848 3 8 0 4.192909 1.480920 2.460225 4 8 0 0.140328 -0.813664 2.829606 5 8 0 0.279318 -1.790555 -1.730429 6 6 0 3.577280 0.259857 -1.207447 7 6 0 3.486780 0.889157 1.704117 8 6 0 0.897203 -0.575776 1.940290 9 6 0 0.987113 -1.201006 -0.974121 10 15 0 1.041757 1.963167 -0.117469 11 15 0 3.436668 -2.277933 0.833138 12 17 0 2.353034 3.911918 -0.624658 13 17 0 -0.371652 2.959561 1.551391 14 17 0 -0.487762 2.120046 -1.963544 15 17 0 2.190221 -4.148156 1.684285 16 17 0 4.524187 -3.422138 -0.978296 17 17 0 5.253316 -2.366980 2.403225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300641 0.000000 3 O 3.300785 4.663626 0.000000 4 O 3.300721 6.601359 4.671720 0.000000 5 O 3.300756 4.670806 6.601539 4.665571 0.000000 6 C 2.108799 1.191842 3.914308 5.409518 3.918450 7 C 2.108937 3.913563 1.191847 3.919830 5.409693 8 C 2.108943 5.409582 3.919439 1.191779 3.915564 9 C 2.108892 3.918113 5.409675 3.916047 1.191866 10 P 2.481300 4.113446 4.099613 4.148327 4.156126 11 P 2.481207 4.132744 4.165127 4.122600 4.096129 12 Cl 4.189442 4.215314 4.337211 6.257727 6.167757 13 Cl 4.233367 6.444881 4.883397 4.016614 5.810138 14 Cl 4.246732 5.091744 6.472009 5.654683 3.991936 15 Cl 4.203443 6.360596 6.024893 4.078316 4.568381 16 Cl 4.207262 4.078227 5.997761 6.365727 4.609412 17 Cl 4.258405 5.410790 3.991747 5.360713 6.493074 6 7 8 9 10 6 C 0.000000 7 C 2.980170 0.000000 8 C 4.217741 2.984579 0.000000 9 C 2.982872 4.217828 2.982078 0.000000 10 P 3.243176 3.232616 3.271314 3.278540 0.000000 11 P 3.259469 3.285053 3.251461 3.228975 4.962477 12 Cl 3.895635 3.980661 5.370084 5.303758 2.402981 13 Cl 5.522106 4.381483 3.776221 5.053194 2.403252 14 Cl 4.533934 5.546513 4.942216 3.766112 2.402505 15 Cl 5.451296 5.201537 3.807798 4.147323 6.474068 16 Cl 3.808704 5.182549 5.456640 4.176642 6.470691 17 Cl 4.769310 3.769858 4.732699 5.564751 6.545326 11 12 13 14 15 11 P 0.000000 12 Cl 6.450867 0.000000 13 Cl 6.515407 3.614704 0.000000 14 Cl 6.524171 3.615735 3.615665 0.000000 15 Cl 2.403293 8.385853 7.556487 7.731016 0.000000 16 Cl 2.402747 7.656849 8.431763 7.536986 3.614393 17 Cl 2.402772 7.550118 7.793454 8.494825 3.615524 16 17 16 Cl 0.000000 17 Cl 3.616582 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 -0.000025 -0.002807 -0.010528 2 8 0 0.026072 2.123002 2.514246 3 8 0 0.083503 2.524822 -2.131683 4 8 0 -0.031428 -2.127960 -2.535899 5 8 0 -0.078785 -2.529282 2.112139 6 6 0 0.017089 1.354777 1.603072 7 6 0 0.052938 1.612186 -1.365744 8 6 0 -0.019417 -1.360285 -1.624379 9 6 0 -0.050952 -1.616263 1.346524 10 15 0 2.481142 -0.022319 0.006126 11 15 0 -2.481121 0.020634 -0.010354 12 17 0 3.627998 2.065070 0.325264 13 17 0 3.695270 -0.755963 -1.933792 14 17 0 3.690545 -1.302456 1.640331 15 17 0 -3.656046 -1.968306 -0.673289 16 17 0 -3.640518 0.396134 2.060393 17 17 0 -3.716784 1.581757 -1.355475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770320 0.1226220 0.1226008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14955 -19.14954 -19.14940 -19.14923 -10.19163 Alpha occ. eigenvalues -- -10.19135 -10.19118 -10.19078 -2.49430 -1.53348 Alpha occ. eigenvalues -- -1.51837 -1.51830 -1.16630 -1.16614 -1.16608 Alpha occ. eigenvalues -- -1.16599 -0.84407 -0.84401 -0.80842 -0.80835 Alpha occ. eigenvalues -- -0.80822 -0.80815 -0.67057 -0.66091 -0.59280 Alpha occ. eigenvalues -- -0.57656 -0.56424 -0.56409 -0.47226 -0.46799 Alpha occ. eigenvalues -- -0.46336 -0.46327 -0.46084 -0.45749 -0.45735 Alpha occ. eigenvalues -- -0.45731 -0.44999 -0.44454 -0.43222 -0.42773 Alpha occ. eigenvalues -- -0.42763 -0.42026 -0.42005 -0.40458 -0.40102 Alpha occ. eigenvalues -- -0.40090 -0.34191 -0.34188 -0.34171 -0.34171 Alpha occ. eigenvalues -- -0.33600 -0.32900 -0.32810 -0.32801 -0.32797 Alpha occ. eigenvalues -- -0.32786 -0.32469 -0.32467 -0.26772 -0.26751 Alpha occ. eigenvalues -- -0.25500 Alpha virt. eigenvalues -- -0.17920 -0.16068 -0.15117 -0.15112 -0.11025 Alpha virt. eigenvalues -- -0.10980 -0.05046 -0.05029 -0.04500 -0.03298 Alpha virt. eigenvalues -- -0.00890 0.01101 0.01119 0.03013 0.03267 Alpha virt. eigenvalues -- 0.05652 0.11445 0.11498 0.30644 0.35209 Alpha virt. eigenvalues -- 0.52724 0.53125 0.53147 0.57907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.048441 -0.010812 -0.010854 -0.010897 -0.010825 0.264107 2 O -0.010812 7.525119 0.000000 0.000000 0.000000 0.517200 3 O -0.010854 0.000000 7.524885 0.000000 0.000000 -0.000066 4 O -0.010897 0.000000 0.000000 7.524451 0.000000 0.000000 5 O -0.010825 0.000000 0.000000 0.000000 7.525068 -0.000065 6 C 0.264107 0.517200 -0.000066 0.000000 -0.000065 4.979394 7 C 0.264355 -0.000067 0.517196 -0.000064 0.000000 -0.000691 8 C 0.264474 0.000000 -0.000065 0.517362 -0.000066 -0.000452 9 C 0.264212 -0.000065 0.000000 -0.000065 0.517159 -0.000685 10 P 0.101395 -0.000702 -0.000719 -0.000649 -0.000645 0.001615 11 P 0.101390 -0.000676 -0.000629 -0.000687 -0.000726 0.001449 12 Cl -0.017793 0.000035 0.000026 0.000000 0.000000 -0.000892 13 Cl -0.017030 0.000000 0.000004 0.000043 0.000000 0.000008 14 Cl -0.016696 0.000002 0.000000 0.000000 0.000046 -0.000090 15 Cl -0.017577 0.000000 0.000000 0.000041 0.000014 0.000008 16 Cl -0.017414 0.000042 0.000000 0.000000 0.000012 -0.001144 17 Cl -0.016530 0.000000 0.000046 0.000000 0.000000 -0.000023 7 8 9 10 11 12 1 Mo 0.264355 0.264474 0.264212 0.101395 0.101390 -0.017793 2 O -0.000067 0.000000 -0.000065 -0.000702 -0.000676 0.000035 3 O 0.517196 -0.000065 0.000000 -0.000719 -0.000629 0.000026 4 O -0.000064 0.517362 -0.000065 -0.000649 -0.000687 0.000000 5 O 0.000000 -0.000066 0.517159 -0.000645 -0.000726 0.000000 6 C -0.000691 -0.000452 -0.000685 0.001615 0.001449 -0.000892 7 C 4.978943 -0.000728 -0.000451 0.001663 0.001265 -0.000687 8 C -0.000728 4.978746 -0.000710 0.001280 0.001386 0.000009 9 C -0.000451 -0.000710 4.979167 0.001311 0.001772 0.000009 10 P 0.001663 0.001280 0.001311 4.178445 -0.003351 0.151255 11 P 0.001265 0.001386 0.001772 -0.003351 4.178497 0.000011 12 Cl -0.000687 0.000009 0.000009 0.151255 0.000011 7.103156 13 Cl -0.000175 -0.001254 0.000004 0.151194 0.000010 -0.015575 14 Cl 0.000007 -0.000002 -0.001300 0.151444 0.000010 -0.015554 15 Cl 0.000008 -0.001133 -0.000410 0.000011 0.151207 0.000000 16 Cl 0.000008 0.000008 -0.000368 0.000011 0.151367 0.000000 17 Cl -0.001294 -0.000030 0.000007 0.000009 0.151297 0.000000 13 14 15 16 17 1 Mo -0.017030 -0.016696 -0.017577 -0.017414 -0.016530 2 O 0.000000 0.000002 0.000000 0.000042 0.000000 3 O 0.000004 0.000000 0.000000 0.000000 0.000046 4 O 0.000043 0.000000 0.000041 0.000000 0.000000 5 O 0.000000 0.000046 0.000014 0.000012 0.000000 6 C 0.000008 -0.000090 0.000008 -0.001144 -0.000023 7 C -0.000175 0.000007 0.000008 0.000008 -0.001294 8 C -0.001254 -0.000002 -0.001133 0.000008 -0.000030 9 C 0.000004 -0.001300 -0.000410 -0.000368 0.000007 10 P 0.151194 0.151444 0.000011 0.000011 0.000009 11 P 0.000010 0.000010 0.151207 0.151367 0.151297 12 Cl -0.015575 -0.015554 0.000000 0.000000 0.000000 13 Cl 7.100447 -0.015655 0.000000 0.000000 0.000000 14 Cl -0.015655 7.098811 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.102519 -0.015559 -0.015627 16 Cl 0.000000 0.000000 -0.015559 7.101565 -0.015585 17 Cl 0.000000 0.000000 -0.015627 -0.015585 7.098346 Mulliken atomic charges: 1 1 Mo -0.161945 2 O -0.030077 3 O -0.029826 4 O -0.029536 5 O -0.029972 6 C 0.240326 7 C 0.240711 8 C 0.241174 9 C 0.240414 10 P 0.266433 11 P 0.266408 12 Cl -0.204001 13 Cl -0.202022 14 Cl -0.201023 15 Cl -0.203501 16 Cl -0.202945 17 Cl -0.200618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161945 2 O -0.030077 3 O -0.029826 4 O -0.029536 5 O -0.029972 6 C 0.240326 7 C 0.240711 8 C 0.241174 9 C 0.240414 10 P 0.266433 11 P 0.266408 12 Cl -0.204001 13 Cl -0.202022 14 Cl -0.201023 15 Cl -0.203501 16 Cl -0.202945 17 Cl -0.200618 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4914.3501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0248 Z= -0.0888 Tot= 0.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.3393 YY= -161.8818 ZZ= -161.8395 XY= -0.0465 XZ= 0.0235 YZ= -0.0386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9858 YY= 14.4718 ZZ= 14.5140 XY= -0.0465 XZ= 0.0235 YZ= -0.0386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= -1.1948 ZZZ= -1.8564 XYY= -0.0184 XXY= -0.0523 XXZ= -0.2562 XZZ= 0.0184 YZZ= 0.9208 YYZ= 0.8678 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7740.2741 YYYY= -1990.4756 ZZZZ= -1988.9286 XXXY= 3.0644 XXXZ= -1.0987 YYYX= -6.3840 YYYZ= 3.0591 ZZZX= 6.4457 ZZZY= -3.0989 XXYY= -1589.9038 XXZZ= -1589.0847 YYZZ= -674.6335 XXYZ= -0.5461 YYXZ= -7.1480 ZZXY= 8.2825 N-N= 9.639474172852D+02 E-N=-3.313048538411D+03 KE= 4.993842386517D+02 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|C4Cl6Mo1O4P2|PCUSER|08-Mar-2011|0||# opt=loose b3lyp/lanl2mb geom=connectivity||Trans Opt1||0,1|Mo,2.236666 6835,-0.1570264282,0.3660831584|O,4.3360418214,0.4954657006,-2.0958482 273|O,4.192908708,1.4809195988,2.4602250222|O,0.1403275054,-0.81366416 64,2.8296064259|O,0.2793180331,-1.7905552432,-1.7304288043|C,3.5772801 828,0.2598567702,-1.2074468755|C,3.4867798515,0.8891570371,1.704116859 1|C,0.8972034038,-0.5757761933,1.9402896681|C,0.9871133314,-1.20100553 82,-0.9741213405|P,1.0417573317,1.9631665717,-0.1174693564|P,3.4366678 455,-2.2779329482,0.8331382244|Cl,2.3530336377,3.9119181627,-0.6246584 699|Cl,-0.3716516733,2.959560893,1.5513909476|Cl,-0.4877624712,2.12004 58681,-1.9635436938|Cl,2.1902205274,-4.1481559962,1.6842851286|Cl,4.52 41873426,-3.4221375709,-0.9782955434|Cl,5.2533156894,-2.3669803088,2.4 032253289||Version=IA32W-G03RevE.01|State=1-A|HF=-617.5220477|RMSD=8.4 08e-009|RMSF=3.636e-004|Thermal=0.|Dipole=-0.0119801,0.0007316,0.03423 53|PG=C01 [X(C4Cl6Mo1O4P2)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 20 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 08 16:32:18 2011.