Entering Link 1 = C:\G03W\l1.exe PID= 3520. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Trans Opt2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00003 -0.00281 -0.01053 O 0.02607 2.123 2.51425 O 0.0835 2.52482 -2.13168 O -0.03143 -2.12796 -2.5359 O -0.07879 -2.52928 2.11214 C 0.01709 1.35478 1.60307 C 0.05294 1.61219 -1.36574 C -0.01942 -1.36029 -1.62438 C -0.05095 -1.61626 1.34652 P 2.48114 -0.02232 0.00613 P -2.48112 0.02063 -0.01035 Cl 3.61345 1.33334 1.63535 Cl 3.70678 0.71552 -1.92494 Cl 3.69297 -2.06073 0.39137 Cl -3.65656 -2.03118 0.41886 Cl -3.63121 1.3852 1.59852 Cl -3.72517 0.69847 -1.95102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.1088 estimate D2E/DX2 ! ! R2 R(1,7) 2.1089 estimate D2E/DX2 ! ! R3 R(1,8) 2.1089 estimate D2E/DX2 ! ! R4 R(1,9) 2.1089 estimate D2E/DX2 ! ! R5 R(1,10) 2.4813 estimate D2E/DX2 ! ! R6 R(1,11) 2.4812 estimate D2E/DX2 ! ! R7 R(2,6) 1.1918 estimate D2E/DX2 ! ! R8 R(3,7) 1.1918 estimate D2E/DX2 ! ! R9 R(4,8) 1.1918 estimate D2E/DX2 ! ! R10 R(5,9) 1.1919 estimate D2E/DX2 ! ! R11 R(10,12) 2.403 estimate D2E/DX2 ! ! R12 R(10,13) 2.4033 estimate D2E/DX2 ! ! R13 R(10,14) 2.4025 estimate D2E/DX2 ! ! R14 R(11,15) 2.4033 estimate D2E/DX2 ! ! R15 R(11,16) 2.4027 estimate D2E/DX2 ! ! R16 R(11,17) 2.4028 estimate D2E/DX2 ! ! A1 A(6,1,7) 89.9147 estimate D2E/DX2 ! ! A2 A(6,1,9) 90.0198 estimate D2E/DX2 ! ! A3 A(6,1,10) 89.5308 estimate D2E/DX2 ! ! A4 A(6,1,11) 90.1134 estimate D2E/DX2 ! ! A5 A(7,1,8) 90.0802 estimate D2E/DX2 ! ! A6 A(7,1,10) 89.1533 estimate D2E/DX2 ! ! A7 A(7,1,11) 91.027 estimate D2E/DX2 ! ! A8 A(8,1,9) 89.9853 estimate D2E/DX2 ! ! A9 A(8,1,10) 90.5311 estimate D2E/DX2 ! ! A10 A(8,1,11) 89.8247 estimate D2E/DX2 ! ! A11 A(9,1,10) 90.7914 estimate D2E/DX2 ! ! A12 A(9,1,11) 89.0279 estimate D2E/DX2 ! ! A13 A(1,10,12) 118.1186 estimate D2E/DX2 ! ! A14 A(1,10,13) 120.1429 estimate D2E/DX2 ! ! A15 A(1,10,14) 120.8052 estimate D2E/DX2 ! ! A16 A(12,10,13) 97.5429 estimate D2E/DX2 ! ! A17 A(12,10,14) 97.6006 estimate D2E/DX2 ! ! A18 A(13,10,14) 97.5906 estimate D2E/DX2 ! ! A19 A(1,11,15) 118.7522 estimate D2E/DX2 ! ! A20 A(1,11,16) 118.9499 estimate D2E/DX2 ! ! A21 A(1,11,17) 121.3551 estimate D2E/DX2 ! ! A22 A(15,11,16) 97.5369 estimate D2E/DX2 ! ! A23 A(15,11,17) 97.5772 estimate D2E/DX2 ! ! A24 A(16,11,17) 97.6303 estimate D2E/DX2 ! ! A25 L(1,6,2,10,-1) 180.0337 estimate D2E/DX2 ! ! A26 L(1,7,3,10,-1) 179.9695 estimate D2E/DX2 ! ! A27 L(1,8,4,11,-1) 179.9496 estimate D2E/DX2 ! ! A28 L(1,9,5,11,-1) 180.0461 estimate D2E/DX2 ! ! A29 L(6,1,8,7,-2) 180.062 estimate D2E/DX2 ! ! A30 L(7,1,9,6,-2) 180.0548 estimate D2E/DX2 ! ! A31 L(10,1,11,6,-2) 180.1808 estimate D2E/DX2 ! ! A32 L(1,6,2,10,-2) 179.9226 estimate D2E/DX2 ! ! A33 L(1,7,3,10,-2) 179.995 estimate D2E/DX2 ! ! A34 L(1,8,4,11,-2) 180.0466 estimate D2E/DX2 ! ! A35 L(1,9,5,11,-2) 179.8896 estimate D2E/DX2 ! ! D1 D(6,1,10,12) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,10,13) -118.8426 estimate D2E/DX2 ! ! D3 D(6,1,10,14) 119.552 estimate D2E/DX2 ! ! D4 D(7,1,10,12) 89.9217 estimate D2E/DX2 ! ! D5 D(7,1,10,13) -28.9209 estimate D2E/DX2 ! ! D6 D(7,1,10,14) -150.5264 estimate D2E/DX2 ! ! D7 D(8,1,10,12) 179.994 estimate D2E/DX2 ! ! D8 D(8,1,10,13) 61.1515 estimate D2E/DX2 ! ! D9 D(8,1,10,14) -60.454 estimate D2E/DX2 ! ! D10 D(9,1,10,12) -90.0133 estimate D2E/DX2 ! ! D11 D(9,1,10,13) 151.1441 estimate D2E/DX2 ! ! D12 D(9,1,10,14) 29.5387 estimate D2E/DX2 ! ! D13 D(12,10,11,15) -118.1689 estimate D2E/DX2 ! ! D14 D(12,10,11,16) -0.0026 estimate D2E/DX2 ! ! D15 D(12,10,11,17) 120.9633 estimate D2E/DX2 ! ! D16 D(13,10,11,15) 123.0059 estimate D2E/DX2 ! ! D17 D(13,10,11,16) -118.8278 estimate D2E/DX2 ! ! D18 D(13,10,11,17) 2.1381 estimate D2E/DX2 ! ! D19 D(14,10,11,15) 1.2162 estimate D2E/DX2 ! ! D20 D(14,10,11,16) 119.3824 estimate D2E/DX2 ! ! D21 D(14,10,11,17) -119.6517 estimate D2E/DX2 ! ! D22 D(6,1,11,15) -118.3255 estimate D2E/DX2 ! ! D23 D(6,1,11,16) 0.0 estimate D2E/DX2 ! ! D24 D(6,1,11,17) 120.981 estimate D2E/DX2 ! ! D25 D(7,1,11,15) 151.7577 estimate D2E/DX2 ! ! D26 D(7,1,11,16) -89.9168 estimate D2E/DX2 ! ! D27 D(7,1,11,17) 31.0642 estimate D2E/DX2 ! ! D28 D(8,1,11,15) 61.6806 estimate D2E/DX2 ! ! D29 D(8,1,11,16) -179.9939 estimate D2E/DX2 ! ! D30 D(8,1,11,17) -59.0129 estimate D2E/DX2 ! ! D31 D(9,1,11,15) -28.3077 estimate D2E/DX2 ! ! D32 D(9,1,11,16) 90.0178 estimate D2E/DX2 ! ! D33 D(9,1,11,17) -149.0012 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 -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 3.613450 1.333345 1.635351 13 17 0 3.706782 0.715524 -1.924940 14 17 0 3.692965 -2.060727 0.391366 15 17 0 -3.656563 -2.031176 0.418862 16 17 0 -3.631206 1.385198 1.598517 17 17 0 -3.725171 0.698467 -1.951024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.300641 0.000000 3 O 3.300785 4.663627 0.000000 4 O 3.300721 6.601360 4.671721 0.000000 5 O 3.300757 4.670806 6.601540 4.665572 0.000000 6 C 2.108799 1.191842 3.914308 5.409519 3.918451 7 C 2.108938 3.913563 1.191848 3.919831 5.409693 8 C 2.108942 5.409582 3.919440 1.191779 3.915564 9 C 2.108892 3.918113 5.409675 3.916047 1.191866 10 P 2.481300 4.113446 4.099613 4.148328 4.156126 11 P 2.481207 4.132744 4.165128 4.122600 4.096128 12 Cl 4.189442 3.776943 5.298178 6.531852 5.364682 13 Cl 4.233367 5.935907 4.055176 4.736337 6.415395 14 Cl 4.246732 5.954520 6.357771 4.737563 4.172134 15 Cl 4.203442 5.933770 6.422654 4.677776 3.989461 16 Cl 4.207262 3.841692 5.386297 6.511073 5.310993 17 Cl 4.258406 6.003313 4.227790 4.687697 6.342223 6 7 8 9 10 6 C 0.000000 7 C 2.980170 0.000000 8 C 4.217740 2.984579 0.000000 9 C 2.982872 4.217828 2.982077 0.000000 10 P 3.243175 3.232616 3.271314 3.278540 0.000000 11 P 3.259468 3.285053 3.251461 3.228974 4.962476 12 Cl 3.596570 4.664930 5.574873 4.712902 2.402982 13 Cl 5.144837 3.803588 4.275966 5.500934 2.403252 14 Cl 5.161973 5.461458 4.282012 3.889318 2.402505 15 Cl 5.134467 5.497209 4.225371 3.746084 6.471266 16 Cl 3.648425 4.734056 5.565047 4.678727 6.471291 17 Cl 5.202581 3.930845 4.251796 5.452677 6.547388 11 12 13 14 15 11 P 0.000000 12 Cl 6.447895 0.000000 13 Cl 6.514496 3.614704 0.000000 14 Cl 6.527847 3.615736 3.615665 0.000000 15 Cl 2.403292 8.102650 8.201014 7.349639 0.000000 16 Cl 2.402747 7.244935 8.167575 8.183831 3.614393 17 Cl 2.402773 8.192711 7.432019 8.254010 3.615524 16 17 16 Cl 0.000000 17 Cl 3.616583 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 -0.000020 0.006472 0.017693 2 8 0 0.024936 -2.368829 -2.273933 3 8 0 0.077098 -2.288631 2.388713 4 8 0 -0.030284 2.381192 2.309974 5 8 0 -0.072370 2.300265 -2.354706 6 6 0 0.016367 -1.510570 -1.447007 7 6 0 0.048847 -1.459958 1.532556 8 6 0 -0.018685 1.523439 1.482650 9 6 0 -0.046852 1.471181 -1.498836 10 15 0 2.481192 0.020197 0.001984 11 15 0 -2.481151 -0.012898 0.017069 12 17 0 3.612789 -1.498331 -1.477164 13 17 0 3.703665 -0.516161 2.000359 14 17 0 3.696875 2.005962 -0.590370 15 17 0 -3.652663 1.985466 -0.623174 16 17 0 -3.631977 -1.534531 -1.443557 17 17 0 -3.728271 -0.484631 2.015939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770301 0.1226286 0.1226011 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.1019173806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3122 LenP2D= 11928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.541772155 A.U. after 21 cycles Convg = 0.6483D-09 -V/T = 2.2213 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29700 -19.29700 -19.29675 -19.29629 -10.38930 Alpha occ. eigenvalues -- -10.38911 -10.38889 -10.38831 -2.55246 -1.58165 Alpha occ. eigenvalues -- -1.57411 -1.57402 -1.20149 -1.20109 -1.20050 Alpha occ. eigenvalues -- -1.19990 -0.86568 -0.86503 -0.83177 -0.83175 Alpha occ. eigenvalues -- -0.83132 -0.83132 -0.68701 -0.67356 -0.63249 Alpha occ. eigenvalues -- -0.61823 -0.60970 -0.60951 -0.52769 -0.51624 Alpha occ. eigenvalues -- -0.51447 -0.50912 -0.50906 -0.50636 -0.50551 Alpha occ. eigenvalues -- -0.50537 -0.50131 -0.49568 -0.46794 -0.46785 Alpha occ. eigenvalues -- -0.45521 -0.44393 -0.44380 -0.43547 -0.43520 Alpha occ. eigenvalues -- -0.42366 -0.36421 -0.36408 -0.36383 -0.36380 Alpha occ. eigenvalues -- -0.36129 -0.35172 -0.35009 -0.34992 -0.34969 Alpha occ. eigenvalues -- -0.34965 -0.34611 -0.34608 -0.30832 -0.30802 Alpha occ. eigenvalues -- -0.30525 Alpha virt. eigenvalues -- -0.21946 -0.19637 -0.17571 -0.17568 -0.14066 Alpha virt. eigenvalues -- -0.13963 -0.11872 -0.11843 -0.11806 -0.10882 Alpha virt. eigenvalues -- -0.07249 -0.06265 -0.06240 -0.05343 -0.03916 Alpha virt. eigenvalues -- -0.02466 0.01478 0.01486 0.02515 0.03470 Alpha virt. eigenvalues -- 0.18217 0.19269 0.21202 0.21450 0.21699 Alpha virt. eigenvalues -- 0.26165 0.26313 0.26722 0.26730 0.28626 Alpha virt. eigenvalues -- 0.30712 0.31614 0.33886 0.33936 0.35446 Alpha virt. eigenvalues -- 0.40829 0.41503 0.42722 0.44879 0.46088 Alpha virt. eigenvalues -- 0.47151 0.49740 0.50448 0.50610 0.52526 Alpha virt. eigenvalues -- 0.54173 0.54196 0.55926 0.61051 0.61170 Alpha virt. eigenvalues -- 0.62864 0.62993 0.65354 0.65798 0.66673 Alpha virt. eigenvalues -- 0.66961 0.67061 0.67672 0.67803 0.69968 Alpha virt. eigenvalues -- 0.70080 0.70265 0.71109 0.71607 0.72175 Alpha virt. eigenvalues -- 0.73205 0.73952 0.75441 0.76725 0.76878 Alpha virt. eigenvalues -- 0.77431 0.77594 0.78034 0.78230 0.79936 Alpha virt. eigenvalues -- 0.80717 0.83063 0.85971 0.87083 0.89805 Alpha virt. eigenvalues -- 0.90074 1.12436 1.16206 1.16353 1.62298 Alpha virt. eigenvalues -- 1.72379 1.72528 1.73750 5.75421 5.81673 Alpha virt. eigenvalues -- 5.90804 6.06449 6.18367 7.59557 10.89577 Alpha virt. eigenvalues -- 14.87778 16.09131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.885788 0.003171 0.004627 0.005429 0.004466 0.012282 2 O 0.003171 7.480139 0.000025 0.000000 0.000024 0.597227 3 O 0.004627 0.000025 7.487056 0.000023 0.000000 -0.000364 4 O 0.005429 0.000000 0.000023 7.491700 0.000024 0.000016 5 O 0.004466 0.000024 0.000000 0.000024 7.485905 -0.000353 6 C 0.012282 0.597227 -0.000364 0.000016 -0.000353 5.293846 7 C 0.033589 -0.000282 0.593692 -0.000327 0.000016 0.003503 8 C 0.050869 0.000018 -0.000244 0.592135 -0.000232 -0.010332 9 C 0.032850 -0.000270 0.000016 -0.000324 0.594219 0.003357 10 P 0.073336 -0.001008 -0.000919 -0.000770 -0.000868 -0.004952 11 P 0.073787 -0.000983 -0.000842 -0.000790 -0.000927 -0.003894 12 Cl -0.031882 -0.000516 0.000004 0.000000 0.000004 0.004048 13 Cl -0.032329 0.000000 -0.000100 0.000020 0.000000 0.000189 14 Cl -0.031765 0.000000 0.000000 0.000021 -0.000026 0.000196 15 Cl -0.033219 0.000000 0.000000 0.000020 -0.000153 0.000193 16 Cl -0.031494 -0.000355 0.000003 0.000000 0.000004 0.003852 17 Cl -0.031538 0.000000 -0.000011 0.000021 0.000000 0.000177 7 8 9 10 11 12 1 Mo 0.033589 0.050869 0.032850 0.073336 0.073787 -0.031882 2 O -0.000282 0.000018 -0.000270 -0.001008 -0.000983 -0.000516 3 O 0.593692 -0.000244 0.000016 -0.000919 -0.000842 0.000004 4 O -0.000327 0.592135 -0.000324 -0.000770 -0.000790 0.000000 5 O 0.000016 -0.000232 0.594219 -0.000868 -0.000927 0.000004 6 C 0.003503 -0.010332 0.003357 -0.004952 -0.003894 0.004048 7 C 5.268478 0.007624 -0.010151 -0.005723 -0.002339 0.000354 8 C 0.007624 5.245513 0.007645 -0.003111 -0.004372 0.000039 9 C -0.010151 0.007645 5.268410 -0.002763 -0.006207 0.000304 10 P -0.005723 -0.003111 -0.002763 4.076107 -0.004386 0.169204 11 P -0.002339 -0.004372 -0.006207 -0.004386 4.075852 0.000020 12 Cl 0.000354 0.000039 0.000304 0.169204 0.000020 7.038614 13 Cl 0.003500 0.001015 0.000063 0.168320 0.000016 -0.019451 14 Cl 0.000078 0.001049 0.002776 0.167935 0.000015 -0.019384 15 Cl 0.000063 0.001092 0.003558 0.000019 0.167754 0.000000 16 Cl 0.000317 0.000043 0.000375 0.000019 0.169372 0.000000 17 Cl 0.002626 0.001212 0.000079 0.000014 0.168277 0.000000 13 14 15 16 17 1 Mo -0.032329 -0.031765 -0.033219 -0.031494 -0.031538 2 O 0.000000 0.000000 0.000000 -0.000355 0.000000 3 O -0.000100 0.000000 0.000000 0.000003 -0.000011 4 O 0.000020 0.000021 0.000020 0.000000 0.000021 5 O 0.000000 -0.000026 -0.000153 0.000004 0.000000 6 C 0.000189 0.000196 0.000193 0.003852 0.000177 7 C 0.003500 0.000078 0.000063 0.000317 0.002626 8 C 0.001015 0.001049 0.001092 0.000043 0.001212 9 C 0.000063 0.002776 0.003558 0.000375 0.000079 10 P 0.168320 0.167935 0.000019 0.000019 0.000014 11 P 0.000016 0.000015 0.167754 0.169372 0.168277 12 Cl -0.019451 -0.019384 0.000000 0.000000 0.000000 13 Cl 7.038529 -0.019493 0.000000 0.000000 0.000000 14 Cl -0.019493 7.038758 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.041634 -0.019396 -0.019456 16 Cl 0.000000 0.000000 -0.019396 7.037263 -0.019428 17 Cl 0.000000 0.000000 -0.019456 -0.019428 7.037412 Mulliken atomic charges: 1 1 Mo 0.012031 2 O -0.077190 3 O -0.082967 4 O -0.087199 5 O -0.082102 6 C 0.101010 7 C 0.104981 8 C 0.110038 9 C 0.106063 10 P 0.369548 11 P 0.369647 12 Cl -0.141357 13 Cl -0.140279 14 Cl -0.140159 15 Cl -0.142110 16 Cl -0.140573 17 Cl -0.139384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.012031 2 O -0.077190 3 O -0.082967 4 O -0.087199 5 O -0.082102 6 C 0.101010 7 C 0.104981 8 C 0.110038 9 C 0.106063 10 P 0.369548 11 P 0.369647 12 Cl -0.141357 13 Cl -0.140279 14 Cl -0.140159 15 Cl -0.142110 16 Cl -0.140573 17 Cl -0.139384 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4919.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 0.0232 Z= 0.1235 Tot= 0.1257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.4167 YY= -173.5757 ZZ= -173.4920 XY= 0.2527 XZ= -0.1013 YZ= -0.0279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5886 YY= 5.2525 ZZ= 5.3361 XY= 0.2527 XZ= -0.1013 YZ= -0.0279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0368 YYY= -1.9547 ZZZ= -2.1228 XYY= 0.1006 XXY= 0.4410 XXZ= 1.1974 XZZ= -0.0763 YZZ= 1.4534 YYZ= 1.6861 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7446.7613 YYYY= -2153.0513 ZZZZ= -2150.5513 XXXY= -0.3800 XXXZ= 0.3544 YYYX= 1.1149 YYYZ= -3.3982 ZZZX= -0.5470 ZZZY= 3.4294 XXYY= -1558.4854 XXZZ= -1556.8901 YYZZ= -779.8491 XXYZ= -0.6836 YYXZ= -0.7411 ZZXY= 1.7757 N-N= 9.641019173806D+02 E-N=-3.330109440174D+03 KE= 5.105581051998D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3122 LenP2D= 11928. 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 -0.000035349 -0.000173411 -0.001179389 2 8 -0.000394348 -0.027399621 -0.032463885 3 8 -0.001055367 -0.030925891 0.026364702 4 8 0.000396247 0.025342174 0.030060365 5 8 0.000971957 0.031644031 -0.026055271 6 6 -0.000121492 0.018758032 0.022201393 7 6 -0.000177782 0.020105243 -0.017978020 8 6 -0.000014146 -0.016369372 -0.019406241 9 6 0.000256560 -0.021525811 0.016978014 10 15 0.031600620 0.001171025 0.002298991 11 15 -0.031574390 0.000565654 0.002345182 12 17 -0.012052378 -0.014589886 -0.017540807 13 17 -0.014706619 -0.008259445 0.020561801 14 17 -0.014602340 0.021675021 -0.004431674 15 17 0.013736220 0.021918866 -0.005054258 16 17 0.012571036 -0.014534315 -0.017353444 17 17 0.015201571 -0.007402296 0.020652543 ------------------------------------------------------------------- Cartesian Forces: Max 0.032463885 RMS 0.017610035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042482851 RMS 0.011887953 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 0.02864 0.02951 0.03188 Eigenvalues --- 0.03226 0.06421 0.06422 0.10135 0.10185 Eigenvalues --- 0.10187 0.11457 0.11458 0.11465 0.11471 Eigenvalues --- 0.11472 0.11478 0.13701 0.13701 0.13702 Eigenvalues --- 0.13706 0.17569 0.21011 0.24999 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 --- 0.25000 1.09019 1.09028 1.09031 1.09065 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=-3.89484953D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.04514356 RMS(Int)= 0.00010733 Iteration 2 RMS(Cart)= 0.00022959 RMS(Int)= 0.00001542 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98505 -0.01342 0.00000 -0.04907 -0.04907 3.93598 R2 3.98531 -0.01371 0.00000 -0.05013 -0.05013 3.93518 R3 3.98532 -0.01393 0.00000 -0.05096 -0.05096 3.93437 R4 3.98523 -0.01361 0.00000 -0.04978 -0.04978 3.93545 R5 4.68898 -0.00975 0.00000 -0.04458 -0.04458 4.64439 R6 4.68880 -0.00993 0.00000 -0.04538 -0.04538 4.64343 R7 2.25226 -0.04248 0.00000 -0.02421 -0.02421 2.22805 R8 2.25227 -0.04065 0.00000 -0.02317 -0.02317 2.22910 R9 2.25214 -0.03932 0.00000 -0.02240 -0.02240 2.22974 R10 2.25230 -0.04100 0.00000 -0.02337 -0.02337 2.22893 R11 4.54098 -0.02580 0.00000 -0.10811 -0.10811 4.43287 R12 4.54149 -0.02656 0.00000 -0.11132 -0.11132 4.43017 R13 4.54008 -0.02647 0.00000 -0.11079 -0.11079 4.42928 R14 4.54156 -0.02633 0.00000 -0.11039 -0.11039 4.43117 R15 4.54053 -0.02589 0.00000 -0.10843 -0.10843 4.43210 R16 4.54058 -0.02664 0.00000 -0.11157 -0.11157 4.42901 A1 1.56931 0.00019 0.00000 0.00108 0.00107 1.57038 A2 1.57114 0.00010 0.00000 0.00073 0.00073 1.57187 A3 1.56261 0.00160 0.00000 0.00473 0.00475 1.56736 A4 1.57278 0.00001 0.00000 0.00118 0.00121 1.57399 A5 1.57220 -0.00019 0.00000 -0.00107 -0.00107 1.57113 A6 1.55602 0.00183 0.00000 0.00405 0.00405 1.56006 A7 1.58872 -0.00175 0.00000 -0.00393 -0.00393 1.58479 A8 1.57054 -0.00010 0.00000 -0.00073 -0.00074 1.56980 A9 1.58007 -0.00140 0.00000 -0.00429 -0.00432 1.57575 A10 1.56774 -0.00020 0.00000 -0.00162 -0.00164 1.56609 A11 1.58461 -0.00184 0.00000 -0.00407 -0.00407 1.58054 A12 1.55383 0.00177 0.00000 0.00396 0.00396 1.55779 A13 2.06156 0.00182 0.00000 0.00594 0.00597 2.06753 A14 2.09689 -0.00296 0.00000 -0.00744 -0.00747 2.08942 A15 2.10845 -0.00332 0.00000 -0.00841 -0.00843 2.10002 A16 1.70244 0.00088 0.00000 0.00356 0.00358 1.70602 A17 1.70345 0.00107 0.00000 0.00370 0.00372 1.70717 A18 1.70328 0.00387 0.00000 0.00588 0.00582 1.70909 A19 2.07262 -0.00162 0.00000 -0.00372 -0.00375 2.06887 A20 2.07607 0.00089 0.00000 0.00345 0.00346 2.07953 A21 2.11805 -0.00399 0.00000 -0.01024 -0.01026 2.10779 A22 1.70234 0.00082 0.00000 0.00402 0.00403 1.70637 A23 1.70304 0.00344 0.00000 0.00547 0.00543 1.70847 A24 1.70397 0.00192 0.00000 0.00439 0.00441 1.70838 A25 3.14218 0.00017 0.00000 0.00037 0.00037 3.14255 A26 3.14106 0.00003 0.00000 0.00006 0.00006 3.14112 A27 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 A28 3.14240 0.00003 0.00000 0.00006 0.00006 3.14246 A29 3.14267 0.00019 0.00000 0.00043 0.00043 3.14311 A30 3.14255 0.00002 0.00000 0.00004 0.00004 3.14259 A31 3.14475 0.00007 0.00000 0.00011 0.00011 3.14486 A32 3.14024 0.00004 0.00000 0.00009 0.00009 3.14033 A33 3.14151 0.00054 0.00000 0.00121 0.00121 3.14271 A34 3.14241 -0.00003 0.00000 -0.00007 -0.00007 3.14233 A35 3.13967 0.00064 0.00000 0.00142 0.00142 3.14108 D1 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D2 -2.07419 -0.00030 0.00000 -0.00392 -0.00392 -2.07812 D3 2.08658 0.00025 0.00000 0.00355 0.00355 2.09012 D4 1.56943 0.00016 0.00000 0.00110 0.00111 1.57054 D5 -0.50477 -0.00015 0.00000 -0.00295 -0.00294 -0.50770 D6 -2.62718 0.00040 0.00000 0.00452 0.00453 -2.62265 D7 3.14149 0.00000 0.00000 0.00013 0.00013 -3.14157 D8 1.06729 -0.00030 0.00000 -0.00392 -0.00392 1.06338 D9 -1.05512 0.00025 0.00000 0.00355 0.00355 -1.05157 D10 -1.57103 -0.00013 0.00000 -0.00070 -0.00069 -1.57172 D11 2.63796 -0.00043 0.00000 -0.00475 -0.00473 2.63323 D12 0.51555 0.00011 0.00000 0.00272 0.00274 0.51828 D13 -2.06244 -0.00068 0.00000 -0.00544 -0.00543 -2.06787 D14 -0.00005 0.00021 0.00000 0.00159 0.00159 0.00154 D15 2.11121 0.00053 0.00000 0.00327 0.00324 2.11445 D16 2.14686 -0.00143 0.00000 -0.01108 -0.01105 2.13580 D17 -2.07394 -0.00055 0.00000 -0.00405 -0.00403 -2.07797 D18 0.03732 -0.00023 0.00000 -0.00237 -0.00238 0.03494 D19 0.02123 -0.00003 0.00000 -0.00049 -0.00051 0.02072 D20 2.08362 0.00085 0.00000 0.00653 0.00651 2.09013 D21 -2.08832 0.00117 0.00000 0.00821 0.00816 -2.08015 D22 -2.06517 -0.00032 0.00000 -0.00417 -0.00417 -2.06934 D23 0.00000 0.00020 0.00000 0.00146 0.00146 0.00146 D24 2.11152 0.00006 0.00000 0.00150 0.00150 2.11302 D25 2.64867 -0.00051 0.00000 -0.00526 -0.00525 2.64342 D26 -1.56934 0.00001 0.00000 0.00037 0.00038 -1.56896 D27 0.54217 -0.00013 0.00000 0.00041 0.00042 0.54259 D28 1.07653 -0.00032 0.00000 -0.00418 -0.00418 1.07235 D29 -3.14149 0.00020 0.00000 0.00146 0.00146 -3.14003 D30 -1.02997 0.00006 0.00000 0.00149 0.00150 -1.02847 D31 -0.49406 -0.00022 0.00000 -0.00346 -0.00345 -0.49751 D32 1.57111 0.00030 0.00000 0.00218 0.00218 1.57329 D33 -2.60056 0.00016 0.00000 0.00221 0.00222 -2.59834 Item Value Threshold Converged? Maximum Force 0.042483 0.000450 NO RMS Force 0.011888 0.000300 NO Maximum Displacement 0.148509 0.001800 NO RMS Displacement 0.045110 0.001200 NO Predicted change in Energy=-1.875222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000041 0.001985 -0.003852 2 8 0 0.019743 2.102847 2.491292 3 8 0 0.070412 2.498677 -2.101993 4 8 0 -0.026920 -2.098206 -2.499545 5 8 0 -0.065686 -2.495864 2.093147 6 6 0 0.013307 1.342906 1.589869 7 6 0 0.044581 1.595425 -1.343774 8 6 0 -0.016531 -1.338187 -1.597055 9 6 0 -0.042602 -1.592485 1.335128 10 15 0 2.457514 -0.022832 0.007483 11 15 0 -2.457155 0.021049 -0.009558 12 17 0 3.581468 1.293452 1.590765 13 17 0 3.635591 0.690142 -1.889819 14 17 0 3.618999 -2.025150 0.375493 15 17 0 -3.593958 -1.988727 0.399005 16 17 0 -3.592866 1.350979 1.553194 17 17 0 -3.646583 0.681125 -1.918129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.261863 0.000000 3 O 3.261998 4.610588 0.000000 4 O 3.261903 6.523762 4.615068 0.000000 5 O 3.262050 4.616705 6.524046 4.610039 0.000000 6 C 2.082833 1.179031 3.868968 5.344734 3.872427 7 C 2.082410 3.868569 1.179588 3.870895 5.344458 8 C 2.081978 5.343839 3.870924 1.179925 3.867845 9 C 2.082550 3.872477 5.344547 3.867908 1.179500 10 P 2.457707 4.078056 4.062777 4.094482 4.102734 11 P 2.457195 4.089396 4.111632 4.073981 4.058984 12 Cl 4.127699 3.761908 5.236082 6.422963 5.283280 13 Cl 4.153101 5.853565 4.003289 4.643343 6.301913 14 Cl 4.165408 5.871252 6.260625 4.643695 4.092531 15 Cl 4.128132 5.846151 6.310262 4.597537 3.946646 16 Cl 4.141566 3.807398 5.300680 6.406056 5.246976 17 Cl 4.174082 5.908150 4.141661 4.600510 6.245512 6 7 8 9 10 6 C 0.000000 7 C 2.944657 0.000000 8 C 4.164810 2.945160 0.000000 9 C 2.946954 4.164959 2.943305 0.000000 10 P 3.216106 3.204200 3.228870 3.236825 0.000000 11 P 3.226245 3.243066 3.213147 3.200271 4.914895 12 Cl 3.568504 4.605679 5.480267 4.639814 2.345775 13 Cl 5.065103 3.743401 4.187818 5.398126 2.344344 14 Cl 5.081292 5.370373 4.192844 3.809911 2.343876 15 Cl 5.052752 5.396517 4.147945 3.693977 6.374822 16 Cl 3.606368 4.656522 5.472281 4.616916 6.394035 17 Cl 5.112612 3.845845 4.166292 5.361125 6.439219 11 12 13 14 15 11 P 0.000000 12 Cl 6.375345 0.000000 13 Cl 6.411288 3.532900 0.000000 14 Cl 6.422993 3.534320 3.536202 0.000000 15 Cl 2.344876 7.979959 8.042477 7.213087 0.000000 16 Cl 2.345368 7.174664 8.033781 8.049610 3.533524 17 Cl 2.343733 8.058040 7.282235 8.085376 3.535533 16 17 16 Cl 0.000000 17 Cl 3.535771 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 0.000154 -0.002984 -0.009793 2 8 0 -0.016763 -1.612957 2.827010 3 8 0 -0.059001 -2.841052 -1.616808 4 8 0 0.024169 1.606256 -2.847007 5 8 0 0.054500 2.835999 1.595883 6 6 0 -0.011365 -1.030379 1.801979 7 6 0 -0.037256 -1.814450 -1.036254 8 6 0 0.014818 1.023782 -1.820917 9 6 0 0.035503 1.809317 1.015550 10 15 0 -2.457482 0.015018 -0.005503 11 15 0 2.457323 -0.014302 -0.009601 12 17 0 -3.579664 -0.993888 1.790458 13 17 0 -3.630303 -1.036476 -1.741822 14 17 0 -3.625971 2.046856 -0.010416 15 17 0 3.587021 2.040193 0.026168 16 17 0 3.594868 -1.032587 1.770803 17 17 0 3.651840 -1.007688 -1.764421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2867382 0.1266002 0.1265711 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 978.1548614054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3128 LenP2D= 12021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.562378370 A.U. after 21 cycles Convg = 0.6015D-09 -V/T = 2.2203 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3128 LenP2D= 12021. 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 -0.000016059 -0.000404232 -0.001250794 2 8 -0.000141281 -0.011419241 -0.013504489 3 8 -0.000388037 -0.012759773 0.011029653 4 8 0.000142809 0.010413701 0.012335807 5 8 0.000347090 0.013215738 -0.010703586 6 6 -0.000186412 0.007595724 0.008948898 7 6 -0.000486272 0.007906534 -0.007330897 8 6 0.000128239 -0.006387969 -0.007571798 9 6 0.000539536 -0.008718167 0.006678554 10 15 0.025132883 0.001019319 0.001867684 11 15 -0.025105981 0.000473268 0.001912700 12 17 -0.008785535 -0.010299514 -0.012357059 13 17 -0.010640563 -0.005927727 0.014492402 14 17 -0.010604786 0.015319251 -0.003209828 15 17 0.009895765 0.015468234 -0.003663409 16 17 0.009133584 -0.010231826 -0.012270947 17 17 0.011035022 -0.005263321 0.014597110 ------------------------------------------------------------------- Cartesian Forces: Max 0.025132883 RMS 0.009898013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018969191 RMS 0.006481404 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= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.02922 0.03008 0.03181 Eigenvalues --- 0.03215 0.06422 0.06422 0.07469 0.10136 Eigenvalues --- 0.10186 0.10333 0.11458 0.11462 0.11468 Eigenvalues --- 0.11471 0.11476 0.13701 0.13702 0.13705 Eigenvalues --- 0.14682 0.17803 0.20966 0.24850 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 --- 0.25006 1.09022 1.09030 1.09054 1.13645 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=-3.58696957D-03. Quartic linear search produced a step of 1.37483. Iteration 1 RMS(Cart)= 0.07441140 RMS(Int)= 0.00191861 Iteration 2 RMS(Cart)= 0.00196017 RMS(Int)= 0.00018469 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00018469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93598 -0.00595 -0.06746 0.03585 -0.03161 3.90437 R2 3.93518 -0.00611 -0.06892 0.03603 -0.03289 3.90229 R3 3.93437 -0.00624 -0.07005 0.03618 -0.03387 3.90050 R4 3.93545 -0.00605 -0.06844 0.03612 -0.03231 3.90313 R5 4.64439 -0.00490 -0.06130 0.02539 -0.03591 4.60849 R6 4.64343 -0.00496 -0.06238 0.02643 -0.03595 4.60747 R7 2.22805 -0.01769 -0.03328 0.01221 -0.02107 2.20697 R8 2.22910 -0.01687 -0.03185 0.01181 -0.02005 2.20905 R9 2.22974 -0.01614 -0.03080 0.01179 -0.01901 2.21072 R10 2.22893 -0.01701 -0.03213 0.01192 -0.02021 2.20873 R11 4.43287 -0.01833 -0.14863 -0.05108 -0.19971 4.23316 R12 4.43017 -0.01888 -0.15305 -0.05286 -0.20590 4.22426 R13 4.42928 -0.01885 -0.15232 -0.05328 -0.20560 4.22368 R14 4.43117 -0.01869 -0.15177 -0.05189 -0.20366 4.22752 R15 4.43210 -0.01840 -0.14908 -0.05143 -0.20050 4.23160 R16 4.42901 -0.01897 -0.15339 -0.05364 -0.20703 4.22198 A1 1.57038 0.00008 0.00147 -0.00159 -0.00015 1.57023 A2 1.57187 0.00001 0.00101 -0.00188 -0.00085 1.57102 A3 1.56736 0.00139 0.00653 0.00669 0.01352 1.58088 A4 1.57399 0.00024 0.00166 0.00457 0.00654 1.58052 A5 1.57113 -0.00009 -0.00146 0.00130 -0.00015 1.57099 A6 1.56006 0.00149 0.00556 0.00389 0.00946 1.56953 A7 1.58479 -0.00149 -0.00540 -0.00461 -0.00999 1.57481 A8 1.56980 0.00000 -0.00101 0.00218 0.00114 1.57095 A9 1.57575 -0.00129 -0.00594 -0.00688 -0.01312 1.56263 A10 1.56609 -0.00033 -0.00226 -0.00438 -0.00694 1.55915 A11 1.58054 -0.00151 -0.00560 -0.00398 -0.00959 1.57095 A12 1.55779 0.00151 0.00545 0.00469 0.01012 1.56792 A13 2.06753 0.00148 0.00821 0.00866 0.01722 2.08475 A14 2.08942 -0.00280 -0.01027 -0.01193 -0.02257 2.06685 A15 2.10002 -0.00325 -0.01159 -0.01524 -0.02716 2.07286 A16 1.70602 0.00105 0.00492 0.00954 0.01469 1.72071 A17 1.70717 0.00125 0.00512 0.00864 0.01405 1.72123 A18 1.70909 0.00365 0.00800 0.00628 0.01344 1.72254 A19 2.06887 -0.00152 -0.00515 -0.00536 -0.01081 2.05806 A20 2.07953 0.00073 0.00476 0.00554 0.01047 2.09000 A21 2.10779 -0.00388 -0.01411 -0.01809 -0.03239 2.07540 A22 1.70637 0.00086 0.00553 0.00930 0.01489 1.72126 A23 1.70847 0.00325 0.00746 0.00634 0.01327 1.72174 A24 1.70838 0.00196 0.00607 0.00793 0.01420 1.72259 A25 3.14255 0.00010 0.00051 0.00003 0.00054 3.14309 A26 3.14112 0.00004 0.00009 0.00024 0.00032 3.14145 A27 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 A28 3.14246 0.00003 0.00009 0.00012 0.00020 3.14267 A29 3.14311 0.00009 0.00059 -0.00019 0.00040 3.14351 A30 3.14259 0.00002 0.00005 0.00008 0.00013 3.14272 A31 3.14486 0.00000 0.00015 -0.00072 -0.00054 3.14432 A32 3.14033 0.00004 0.00012 0.00021 0.00033 3.14066 A33 3.14271 0.00042 0.00166 0.00096 0.00263 3.14534 A34 3.14233 -0.00003 -0.00010 -0.00012 -0.00023 3.14211 A35 3.14108 0.00051 0.00195 0.00129 0.00324 3.14432 D1 0.00012 0.00003 0.00017 0.00235 0.00250 0.00263 D2 -2.07812 -0.00032 -0.00539 -0.00889 -0.01429 -2.09241 D3 2.09012 0.00025 0.00488 0.00925 0.01413 2.10426 D4 1.57054 0.00009 0.00152 0.00067 0.00231 1.57284 D5 -0.50770 -0.00026 -0.00404 -0.01057 -0.01448 -0.52219 D6 -2.62265 0.00031 0.00623 0.00757 0.01394 -2.60871 D7 -3.14157 0.00002 0.00017 0.00206 0.00223 -3.13934 D8 1.06338 -0.00032 -0.00539 -0.00918 -0.01457 1.04881 D9 -1.05157 0.00024 0.00488 0.00897 0.01385 -1.03771 D10 -1.57172 0.00000 -0.00095 0.00415 0.00332 -1.56840 D11 2.63323 -0.00034 -0.00651 -0.00709 -0.01347 2.61976 D12 0.51828 0.00023 0.00376 0.01106 0.01495 0.53323 D13 -2.06787 -0.00068 -0.00747 -0.01235 -0.01972 -2.08759 D14 0.00154 0.00023 0.00219 0.00443 0.00662 0.00817 D15 2.11445 0.00051 0.00446 0.00666 0.01085 2.12530 D16 2.13580 -0.00143 -0.01520 -0.02613 -0.04102 2.09479 D17 -2.07797 -0.00052 -0.00554 -0.00936 -0.01468 -2.09265 D18 0.03494 -0.00025 -0.00327 -0.00713 -0.01045 0.02449 D19 0.02072 -0.00005 -0.00070 -0.00230 -0.00320 0.01751 D20 2.09013 0.00087 0.00895 0.01447 0.02314 2.11327 D21 -2.08015 0.00114 0.01122 0.01670 0.02737 -2.05279 D22 -2.06934 -0.00033 -0.00574 -0.01176 -0.01749 -2.08683 D23 0.00146 0.00020 0.00201 0.00205 0.00405 0.00551 D24 2.11302 0.00006 0.00206 0.00172 0.00383 2.11684 D25 2.64342 -0.00041 -0.00722 -0.01021 -0.01734 2.62608 D26 -1.56896 0.00012 0.00052 0.00360 0.00420 -1.56477 D27 0.54259 -0.00002 0.00058 0.00326 0.00398 0.54657 D28 1.07235 -0.00032 -0.00574 -0.01147 -0.01721 1.05514 D29 -3.14003 0.00021 0.00200 0.00234 0.00432 -3.13570 D30 -1.02847 0.00007 0.00206 0.00201 0.00410 -1.02437 D31 -0.49751 -0.00032 -0.00474 -0.01368 -0.01833 -0.51584 D32 1.57329 0.00021 0.00300 0.00013 0.00321 1.57650 D33 -2.59834 0.00007 0.00306 -0.00021 0.00299 -2.59535 Item Value Threshold Converged? Maximum Force 0.018969 0.000450 NO RMS Force 0.006481 0.000300 NO Maximum Displacement 0.281058 0.001800 NO RMS Displacement 0.075126 0.001200 NO Predicted change in Energy=-1.581625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000101 0.015770 0.016380 2 8 0 0.007296 2.099930 2.489209 3 8 0 0.038577 2.492232 -2.063116 4 8 0 -0.016042 -2.067044 -2.457456 5 8 0 -0.033292 -2.456522 2.101342 6 6 0 0.005809 1.346868 1.596550 7 6 0 0.024538 1.595700 -1.313083 8 6 0 -0.009552 -1.313371 -1.562738 9 6 0 -0.022015 -1.564076 1.346674 10 15 0 2.438471 -0.024101 0.009000 11 15 0 -2.437935 0.019425 -0.008907 12 17 0 3.564601 1.210460 1.500881 13 17 0 3.507671 0.631057 -1.841546 14 17 0 3.483308 -1.973577 0.330605 15 17 0 -3.491973 -1.922356 0.341990 16 17 0 -3.562436 1.281880 1.459431 17 17 0 -3.497854 0.644859 -1.873564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.233986 0.000000 3 O 3.233983 4.569304 0.000000 4 O 3.233919 6.467898 4.576624 0.000000 5 O 3.234256 4.573111 6.468233 4.575437 0.000000 6 C 2.066106 1.167881 3.834851 5.300022 3.836941 7 C 2.065006 3.835618 1.168981 3.837568 5.299259 8 C 2.064054 5.298036 3.838660 1.169865 3.838339 9 C 2.065450 3.838123 5.299431 3.837240 1.168808 10 P 2.438706 4.071063 4.047850 4.035053 4.050207 11 P 2.438170 4.067953 4.058037 4.026699 4.045463 12 Cl 4.041867 3.797679 5.174733 6.263502 5.172247 13 Cl 4.016654 5.758963 3.943055 4.480586 6.133346 14 Cl 4.023551 5.773707 6.126951 4.475206 3.966764 15 Cl 4.007111 5.747541 6.143119 4.465415 3.917031 16 Cl 4.046864 3.804292 5.180791 6.255734 5.180981 17 Cl 4.025336 5.782482 3.994379 4.451782 6.117323 6 7 8 9 10 6 C 0.000000 7 C 2.920313 0.000000 8 C 4.130158 2.919963 0.000000 9 C 2.921781 4.130455 2.920220 0.000000 10 P 3.212120 3.193545 3.182042 3.196073 0.000000 11 P 3.211149 3.201451 3.176126 3.190884 4.876632 12 Cl 3.562691 4.538595 5.341353 4.537140 2.240093 13 Cl 4.959429 3.652674 4.028572 5.238515 2.235385 14 Cl 4.972019 5.234935 4.027492 3.672516 2.235078 15 Cl 4.949366 5.242312 4.015733 3.630202 6.235737 16 Cl 3.571470 4.544414 5.337774 4.543871 6.310327 17 Cl 4.980980 3.691271 4.012422 5.227885 6.263506 11 12 13 14 15 11 P 0.000000 12 Cl 6.303051 0.000000 13 Cl 6.251631 3.392752 0.000000 14 Cl 6.256871 3.393265 3.391601 0.000000 15 Cl 2.237105 7.807228 7.764198 6.975478 0.000000 16 Cl 2.239267 7.127516 7.829843 7.843135 3.394227 17 Cl 2.234176 7.847615 7.005612 7.775036 3.391063 16 17 16 Cl 0.000000 17 Cl 3.393940 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 0.000124 0.023749 -0.003608 2 8 0 -0.000472 3.080550 -1.059370 3 8 0 -0.015217 1.085160 3.051195 4 8 0 0.009682 -3.032448 1.053654 5 8 0 0.010394 -1.031257 -3.060938 6 6 0 -0.001371 1.976482 -0.678609 7 6 0 -0.009544 0.699478 1.947685 8 6 0 0.005576 -1.926780 0.671469 9 6 0 0.007471 -0.651470 -1.955558 10 15 0 -2.438425 -0.003877 -0.002843 11 15 0 2.438195 0.003539 0.005127 12 17 0 -3.560699 1.825493 -0.644657 13 17 0 -3.497513 -0.384836 1.928517 14 17 0 -3.497435 -1.508782 -1.271436 15 17 0 3.477965 -1.488696 -1.297466 16 17 0 3.566752 1.835209 -0.615890 17 17 0 3.508010 -0.419250 1.920404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010104 0.1328409 0.1328109 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0030359779 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3140 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.575597323 A.U. after 18 cycles Convg = 0.8499D-09 -V/T = 2.2189 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3140 LenP2D= 12117. 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 0.000018507 -0.000415987 -0.000577288 2 8 0.000030258 0.004879073 0.005815638 3 8 0.000068031 0.005453319 -0.004348797 4 8 -0.000027679 -0.004308044 -0.005146686 5 8 -0.000069174 -0.005310231 0.004753146 6 6 -0.000042706 -0.005843984 -0.006983508 7 6 -0.000283267 -0.006477810 0.005382846 8 6 0.000123513 0.005240885 0.006265917 9 6 0.000254686 0.006556113 -0.005574837 10 15 0.001361330 0.001173551 0.001170581 11 15 -0.001350625 0.000310723 0.001424312 12 17 0.000060870 0.000704135 0.000909678 13 17 -0.000208763 0.000324689 -0.001938467 14 17 -0.000356281 -0.001988005 0.000039870 15 17 0.000120977 -0.001703131 -0.000023455 16 17 -0.000041105 0.000877589 0.000871972 17 17 0.000341429 0.000527114 -0.002040921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006983508 RMS 0.003206357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007591249 RMS 0.001801172 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 Trust test= 8.36D-01 RLast= 5.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.03074 0.03132 0.03170 Eigenvalues --- 0.03299 0.06420 0.06422 0.09606 0.10138 Eigenvalues --- 0.10186 0.10623 0.11458 0.11463 0.11468 Eigenvalues --- 0.11474 0.11479 0.13701 0.13702 0.13705 Eigenvalues --- 0.14583 0.18536 0.20819 0.24750 0.24994 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25050 1.09022 1.09030 1.09056 1.16916 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=-5.02265731D-04. Quartic linear search produced a step of -0.04861. Iteration 1 RMS(Cart)= 0.01760396 RMS(Int)= 0.00012466 Iteration 2 RMS(Cart)= 0.00021443 RMS(Int)= 0.00002600 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90437 -0.00151 0.00154 -0.01395 -0.01241 3.89196 R2 3.90229 -0.00145 0.00160 -0.01361 -0.01201 3.89028 R3 3.90050 -0.00146 0.00165 -0.01372 -0.01208 3.88842 R4 3.90313 -0.00148 0.00157 -0.01380 -0.01223 3.89091 R5 4.60849 0.00085 0.00175 0.00414 0.00589 4.61438 R6 4.60747 0.00093 0.00175 0.00478 0.00653 4.61400 R7 2.20697 0.00759 0.00102 0.00527 0.00629 2.21327 R8 2.20905 0.00697 0.00097 0.00479 0.00576 2.21482 R9 2.21072 0.00671 0.00092 0.00461 0.00554 2.21626 R10 2.20873 0.00712 0.00098 0.00491 0.00589 2.21462 R11 4.23316 0.00102 0.00971 -0.00424 0.00547 4.23863 R12 4.22426 0.00160 0.01001 0.00013 0.01014 4.23441 R13 4.22368 0.00157 0.00999 -0.00007 0.00993 4.23361 R14 4.22752 0.00142 0.00990 -0.00125 0.00865 4.23617 R15 4.23160 0.00109 0.00975 -0.00377 0.00598 4.23758 R16 4.22198 0.00169 0.01006 0.00080 0.01087 4.23285 A1 1.57023 -0.00011 0.00001 -0.00167 -0.00166 1.56857 A2 1.57102 -0.00014 0.00004 -0.00191 -0.00187 1.56915 A3 1.58088 0.00068 -0.00066 0.00529 0.00467 1.58555 A4 1.58052 0.00060 -0.00032 0.00462 0.00434 1.58487 A5 1.57099 0.00011 0.00001 0.00160 0.00161 1.57260 A6 1.56953 0.00033 -0.00046 0.00156 0.00111 1.57063 A7 1.57481 -0.00044 0.00049 -0.00228 -0.00179 1.57302 A8 1.57095 0.00014 -0.00006 0.00198 0.00192 1.57287 A9 1.56263 -0.00078 0.00064 -0.00562 -0.00502 1.55761 A10 1.55915 -0.00050 0.00034 -0.00429 -0.00399 1.55516 A11 1.57095 -0.00029 0.00047 -0.00138 -0.00091 1.57004 A12 1.56792 0.00041 -0.00049 0.00217 0.00169 1.56961 A13 2.08475 -0.00013 -0.00084 0.00478 0.00399 2.08873 A14 2.06685 -0.00201 0.00110 -0.01033 -0.00930 2.05755 A15 2.07286 -0.00244 0.00132 -0.01322 -0.01195 2.06091 A16 1.72071 0.00154 -0.00071 0.01080 0.01011 1.73083 A17 1.72123 0.00172 -0.00068 0.00980 0.00915 1.73038 A18 1.72254 0.00262 -0.00065 0.00332 0.00254 1.72508 A19 2.05806 -0.00139 0.00053 -0.00586 -0.00537 2.05269 A20 2.09000 -0.00036 -0.00051 0.00253 0.00204 2.09204 A21 2.07540 -0.00268 0.00157 -0.01493 -0.01340 2.06200 A22 1.72126 0.00131 -0.00072 0.01085 0.01014 1.73140 A23 1.72174 0.00243 -0.00065 0.00419 0.00346 1.72520 A24 1.72259 0.00196 -0.00069 0.00824 0.00756 1.73015 A25 3.14309 -0.00005 -0.00003 -0.00014 -0.00017 3.14292 A26 3.14145 0.00004 -0.00002 0.00016 0.00014 3.14159 A27 3.14072 0.00002 0.00000 0.00008 0.00008 3.14080 A28 3.14267 0.00000 -0.00001 0.00001 0.00000 3.14267 A29 3.14351 -0.00010 -0.00002 -0.00033 -0.00035 3.14316 A30 3.14272 -0.00004 -0.00001 -0.00014 -0.00015 3.14257 A31 3.14432 -0.00012 0.00003 -0.00075 -0.00073 3.14359 A32 3.14066 0.00003 -0.00002 0.00014 0.00013 3.14079 A33 3.14534 0.00028 -0.00013 0.00118 0.00105 3.14639 A34 3.14211 -0.00004 0.00001 -0.00015 -0.00014 3.14197 A35 3.14432 0.00034 -0.00016 0.00144 0.00128 3.14560 D1 0.00263 0.00006 -0.00012 0.00247 0.00235 0.00497 D2 -2.09241 -0.00019 0.00069 -0.00822 -0.00752 -2.09992 D3 2.10426 0.00012 -0.00069 0.00891 0.00822 2.11248 D4 1.57284 -0.00006 -0.00011 0.00081 0.00070 1.57354 D5 -0.52219 -0.00030 0.00070 -0.00988 -0.00917 -0.53136 D6 -2.60871 0.00001 -0.00068 0.00725 0.00657 -2.60214 D7 -3.13934 0.00005 -0.00011 0.00241 0.00230 -3.13704 D8 1.04881 -0.00019 0.00071 -0.00828 -0.00757 1.04124 D9 -1.03771 0.00012 -0.00067 0.00885 0.00817 -1.02954 D10 -1.56840 0.00019 -0.00016 0.00439 0.00423 -1.56417 D11 2.61976 -0.00005 0.00065 -0.00629 -0.00563 2.61412 D12 0.53323 0.00026 -0.00073 0.01083 0.01011 0.54334 D13 -2.08759 -0.00043 0.00096 -0.01573 -0.01474 -2.10233 D14 0.00817 0.00016 -0.00032 -0.00042 -0.00074 0.00743 D15 2.12530 0.00030 -0.00053 0.00149 0.00093 2.12624 D16 2.09479 -0.00090 0.00199 -0.02828 -0.02624 2.06855 D17 -2.09265 -0.00031 0.00071 -0.01298 -0.01224 -2.10488 D18 0.02449 -0.00016 0.00051 -0.01107 -0.01056 0.01393 D19 0.01751 -0.00004 0.00016 -0.00686 -0.00672 0.01079 D20 2.11327 0.00055 -0.00112 0.00844 0.00728 2.12055 D21 -2.05279 0.00069 -0.00133 0.01035 0.00896 -2.04383 D22 -2.08683 -0.00016 0.00085 -0.01578 -0.01493 -2.10176 D23 0.00551 0.00010 -0.00020 -0.00292 -0.00311 0.00239 D24 2.11684 0.00003 -0.00019 -0.00283 -0.00301 2.11383 D25 2.62608 -0.00005 0.00084 -0.01410 -0.01326 2.61282 D26 -1.56477 0.00021 -0.00020 -0.00124 -0.00144 -1.56621 D27 0.54657 0.00015 -0.00019 -0.00116 -0.00134 0.54523 D28 1.05514 -0.00016 0.00084 -0.01572 -0.01488 1.04026 D29 -3.13570 0.00010 -0.00021 -0.00286 -0.00307 -3.13877 D30 -1.02437 0.00003 -0.00020 -0.00277 -0.00297 -1.02734 D31 -0.51584 -0.00030 0.00089 -0.01768 -0.01679 -0.53263 D32 1.57650 -0.00003 -0.00016 -0.00482 -0.00497 1.57153 D33 -2.59535 -0.00010 -0.00015 -0.00473 -0.00487 -2.60022 Item Value Threshold Converged? Maximum Force 0.007591 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.053694 0.001800 NO RMS Displacement 0.017749 0.001200 NO Predicted change in Energy=-2.882783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000187 0.021371 0.025163 2 8 0 0.006108 2.106156 2.493232 3 8 0 0.031701 2.497094 -2.050183 4 8 0 -0.013258 -2.061821 -2.443844 5 8 0 -0.026849 -2.441401 2.116276 6 6 0 0.004948 1.350024 1.598808 7 6 0 0.020225 1.597189 -1.299386 8 6 0 -0.007786 -1.305372 -1.547628 9 6 0 -0.017822 -1.549578 1.356025 10 15 0 2.441542 -0.023300 0.008331 11 15 0 -2.441201 0.016912 -0.008643 12 17 0 3.584976 1.205787 1.495911 13 17 0 3.488703 0.619020 -1.865660 14 17 0 3.462376 -1.993817 0.314998 15 17 0 -3.481104 -1.942661 0.313576 16 17 0 -3.580562 1.273022 1.458508 17 17 0 -3.472908 0.648509 -1.893832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.230747 0.000000 3 O 3.230674 4.560276 0.000000 4 O 3.230459 6.461201 4.576100 0.000000 5 O 3.230903 4.563273 6.461543 4.575910 0.000000 6 C 2.059539 1.171209 3.825131 5.289995 3.826707 7 C 2.058648 3.826644 1.172031 3.833961 5.289534 8 C 2.057664 5.288409 3.835735 1.172794 3.836029 9 C 2.058980 3.828603 5.289637 3.834243 1.171926 10 P 2.441823 4.079297 4.049346 4.024273 4.047666 11 P 2.441626 4.075983 4.053941 4.018238 4.048170 12 Cl 4.051747 3.822775 5.183437 6.256694 5.170310 13 Cl 4.012748 5.774079 3.938537 4.448026 6.130343 14 Cl 4.016434 5.787942 6.126327 4.438002 3.952167 15 Cl 4.007491 5.771002 6.135028 4.432101 3.928148 16 Cl 4.054981 3.824783 5.182443 6.251015 5.182516 17 Cl 4.017242 5.785726 3.965350 4.429174 6.124038 6 7 8 9 10 6 C 0.000000 7 C 2.908755 0.000000 8 C 4.117202 2.913292 0.000000 9 C 2.909837 4.117621 2.913922 0.000000 10 P 3.217550 3.193569 3.172370 3.192848 0.000000 11 P 3.216323 3.197173 3.168346 3.192017 4.882939 12 Cl 3.584409 4.546903 5.336384 4.537814 2.242987 13 Cl 4.967239 3.647989 4.003732 5.232380 2.240751 14 Cl 4.978278 5.229719 3.998169 3.659626 2.240331 15 Cl 4.964489 5.233688 3.991761 3.638067 6.233367 16 Cl 3.589080 4.547168 5.333826 4.546503 6.328445 17 Cl 4.978569 3.668152 3.993066 5.227885 6.249022 11 12 13 14 15 11 P 0.000000 12 Cl 6.323916 0.000000 13 Cl 6.242981 3.413756 0.000000 14 Cl 6.244997 3.412778 3.403363 0.000000 15 Cl 2.241684 7.825606 7.738830 6.943668 0.000000 16 Cl 2.242429 7.165951 7.839154 7.847473 3.414876 17 Cl 2.239927 7.849500 6.961731 7.743319 3.403950 16 17 16 Cl 0.000000 17 Cl 3.411714 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 -0.000009 0.037373 -0.000721 2 8 0 0.001222 3.255315 -0.288086 3 8 0 -0.006490 0.336889 3.216033 4 8 0 0.006298 -3.180118 0.288374 5 8 0 0.002035 -0.241835 -3.219536 6 6 0 -0.000215 2.088708 -0.184367 7 6 0 -0.004102 0.225503 2.049309 8 6 0 0.003419 -2.012013 0.183637 9 6 0 0.002068 -0.142850 -2.051798 10 15 0 -2.441559 0.000848 -0.001842 11 15 0 2.441378 0.003357 0.001825 12 17 0 -3.580846 1.924171 -0.185811 13 17 0 -3.477778 -0.858005 1.789689 14 17 0 -3.477839 -1.180864 -1.598326 15 17 0 3.465796 -1.165599 -1.613494 16 17 0 3.585077 1.924907 -0.165766 17 17 0 3.483917 -0.877011 1.778152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2999991 0.1330577 0.1329470 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.2982620026 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.575938378 A.U. after 17 cycles Convg = 0.6244D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12116. 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 -0.000000910 -0.000130680 -0.000072814 2 8 0.000028414 0.000956636 0.001151634 3 8 0.000007400 0.001053926 -0.000595222 4 8 0.000006736 -0.000732955 -0.000901735 5 8 -0.000023553 -0.000838375 0.001039695 6 6 -0.000022923 -0.000622188 -0.000767503 7 6 -0.000104154 -0.000500140 0.000221601 8 6 0.000053189 0.000288970 0.000397345 9 6 0.000081468 0.000408813 -0.000584038 10 15 0.001447632 0.000614834 0.000508283 11 15 -0.001432463 0.000136015 0.000655947 12 17 -0.000145363 -0.000104548 -0.000122559 13 17 -0.000331445 0.000057158 -0.000371256 14 17 -0.000413490 -0.000441717 0.000018162 15 17 0.000284013 -0.000212848 -0.000026710 16 17 0.000156977 -0.000061718 -0.000052883 17 17 0.000408471 0.000128815 -0.000497947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447632 RMS 0.000549454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001497106 RMS 0.000492539 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 2 3 4 Trust test= 1.18D+00 RLast= 7.12D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.02766 0.03079 0.03137 Eigenvalues --- 0.03396 0.06351 0.06422 0.09623 0.10138 Eigenvalues --- 0.10186 0.10674 0.11375 0.11458 0.11464 Eigenvalues --- 0.11469 0.11475 0.13697 0.13701 0.13703 Eigenvalues --- 0.16786 0.18248 0.20567 0.20914 0.24974 Eigenvalues --- 0.24991 0.24992 0.24995 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25452 1.08952 1.09022 1.09048 1.12160 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=-1.14548018D-04. Quartic linear search produced a step of 0.33963. Iteration 1 RMS(Cart)= 0.02224359 RMS(Int)= 0.00019444 Iteration 2 RMS(Cart)= 0.00023607 RMS(Int)= 0.00004648 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89196 0.00051 -0.00421 0.00496 0.00075 3.89271 R2 3.89028 0.00066 -0.00408 0.00641 0.00233 3.89261 R3 3.88842 0.00067 -0.00410 0.00647 0.00237 3.89079 R4 3.89091 0.00062 -0.00415 0.00603 0.00188 3.89279 R5 4.61438 0.00055 0.00200 0.00532 0.00732 4.62169 R6 4.61400 0.00058 0.00222 0.00558 0.00780 4.62180 R7 2.21327 0.00150 0.00214 0.00031 0.00244 2.21571 R8 2.21482 0.00119 0.00196 0.00003 0.00199 2.21680 R9 2.21626 0.00116 0.00188 0.00005 0.00193 2.21819 R10 2.21462 0.00131 0.00200 0.00016 0.00216 2.21678 R11 4.23863 -0.00021 0.00186 -0.00642 -0.00457 4.23406 R12 4.23441 0.00017 0.00344 -0.00249 0.00096 4.23536 R13 4.23361 0.00020 0.00337 -0.00209 0.00128 4.23489 R14 4.23617 0.00005 0.00294 -0.00373 -0.00079 4.23537 R15 4.23758 -0.00015 0.00203 -0.00573 -0.00370 4.23387 R16 4.23285 0.00027 0.00369 -0.00145 0.00224 4.23509 A1 1.56857 -0.00010 -0.00056 -0.00186 -0.00242 1.56615 A2 1.56915 -0.00010 -0.00064 -0.00195 -0.00259 1.56657 A3 1.58555 0.00052 0.00159 0.00420 0.00586 1.59142 A4 1.58487 0.00051 0.00147 0.00409 0.00565 1.59051 A5 1.57260 0.00010 0.00055 0.00188 0.00243 1.57503 A6 1.57063 0.00013 0.00038 0.00056 0.00095 1.57158 A7 1.57302 -0.00024 -0.00061 -0.00123 -0.00182 1.57119 A8 1.57287 0.00010 0.00065 0.00193 0.00258 1.57545 A9 1.55761 -0.00061 -0.00171 -0.00461 -0.00639 1.55121 A10 1.55516 -0.00042 -0.00136 -0.00368 -0.00511 1.55005 A11 1.57004 -0.00007 -0.00031 -0.00024 -0.00052 1.56952 A12 1.56961 0.00019 0.00057 0.00105 0.00165 1.57125 A13 2.08873 0.00041 0.00135 0.00515 0.00658 2.09531 A14 2.05755 -0.00092 -0.00316 -0.00518 -0.00843 2.04912 A15 2.06091 -0.00125 -0.00406 -0.00746 -0.01160 2.04930 A16 1.73083 0.00039 0.00343 0.00405 0.00753 1.73835 A17 1.73038 0.00054 0.00311 0.00378 0.00695 1.73733 A18 1.72508 0.00130 0.00086 0.00148 0.00212 1.72720 A19 2.05269 -0.00058 -0.00182 -0.00284 -0.00473 2.04796 A20 2.09204 0.00023 0.00069 0.00368 0.00441 2.09645 A21 2.06200 -0.00135 -0.00455 -0.00808 -0.01269 2.04931 A22 1.73140 0.00026 0.00344 0.00379 0.00726 1.73866 A23 1.72520 0.00118 0.00118 0.00169 0.00272 1.72793 A24 1.73015 0.00072 0.00257 0.00354 0.00614 1.73629 A25 3.14292 -0.00006 -0.00006 -0.00029 -0.00035 3.14257 A26 3.14159 0.00002 0.00005 0.00007 0.00012 3.14171 A27 3.14080 0.00003 0.00003 0.00013 0.00016 3.14096 A28 3.14267 -0.00002 0.00000 -0.00013 -0.00013 3.14254 A29 3.14316 -0.00009 -0.00012 -0.00041 -0.00053 3.14263 A30 3.14257 -0.00005 -0.00005 -0.00025 -0.00030 3.14227 A31 3.14359 -0.00011 -0.00025 -0.00074 -0.00100 3.14259 A32 3.14079 0.00002 0.00004 0.00010 0.00014 3.14093 A33 3.14639 0.00037 0.00036 0.00189 0.00225 3.14864 A34 3.14197 -0.00004 -0.00005 -0.00018 -0.00023 3.14174 A35 3.14560 0.00042 0.00043 0.00214 0.00258 3.14818 D1 0.00497 0.00003 0.00080 0.00247 0.00327 0.00825 D2 -2.09992 -0.00005 -0.00255 -0.00343 -0.00598 -2.10591 D3 2.11248 0.00001 0.00279 0.00576 0.00856 2.12104 D4 1.57354 -0.00006 0.00024 0.00062 0.00087 1.57441 D5 -0.53136 -0.00014 -0.00311 -0.00528 -0.00839 -0.53974 D6 -2.60214 -0.00008 0.00223 0.00391 0.00616 -2.59598 D7 -3.13704 0.00003 0.00078 0.00249 0.00328 -3.13377 D8 1.04124 -0.00005 -0.00257 -0.00341 -0.00598 1.03527 D9 -1.02954 0.00001 0.00278 0.00578 0.00857 -1.02097 D10 -1.56417 0.00013 0.00144 0.00442 0.00587 -1.55829 D11 2.61412 0.00006 -0.00191 -0.00147 -0.00338 2.61074 D12 0.54334 0.00012 0.00343 0.00771 0.01116 0.55450 D13 -2.10233 -0.00026 -0.00501 -0.02005 -0.02500 -2.12733 D14 0.00743 0.00006 -0.00025 -0.01179 -0.01207 -0.00464 D15 2.12624 0.00018 0.00032 -0.00933 -0.00905 2.11718 D16 2.06855 -0.00051 -0.00891 -0.02743 -0.03623 2.03232 D17 -2.10488 -0.00019 -0.00416 -0.01918 -0.02330 -2.12818 D18 0.01393 -0.00006 -0.00359 -0.01671 -0.02028 -0.00636 D19 0.01079 -0.00002 -0.00228 -0.01477 -0.01708 -0.00629 D20 2.12055 0.00030 0.00247 -0.00652 -0.00415 2.11640 D21 -2.04383 0.00042 0.00304 -0.00405 -0.00113 -2.04496 D22 -2.10176 -0.00003 -0.00507 -0.02055 -0.02563 -2.12739 D23 0.00239 0.00002 -0.00106 -0.01419 -0.01523 -0.01283 D24 2.11383 -0.00001 -0.00102 -0.01330 -0.01432 2.09951 D25 2.61282 0.00007 -0.00450 -0.01868 -0.02318 2.58964 D26 -1.56621 0.00012 -0.00049 -0.01232 -0.01278 -1.57899 D27 0.54523 0.00009 -0.00046 -0.01143 -0.01187 0.53336 D28 1.04026 -0.00003 -0.00505 -0.02057 -0.02564 1.01462 D29 -3.13877 0.00002 -0.00104 -0.01421 -0.01523 3.12918 D30 -1.02734 -0.00001 -0.00101 -0.01332 -0.01432 -1.04166 D31 -0.53263 -0.00013 -0.00570 -0.02249 -0.02819 -0.56082 D32 1.57153 -0.00008 -0.00169 -0.01613 -0.01779 1.55374 D33 -2.60022 -0.00011 -0.00166 -0.01523 -0.01688 -2.61710 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.093255 0.001800 NO RMS Displacement 0.022354 0.001200 NO Predicted change in Energy=-5.849494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000232 0.027867 0.035117 2 8 0 0.005328 2.120756 2.498536 3 8 0 0.025015 2.505735 -2.041305 4 8 0 -0.010084 -2.063792 -2.429718 5 8 0 -0.021295 -2.423582 2.142825 6 6 0 0.004206 1.361310 1.605226 7 6 0 0.016030 1.604054 -1.290962 8 6 0 -0.005868 -1.304242 -1.534785 9 6 0 -0.014131 -1.536563 1.375208 10 15 0 2.445219 -0.023384 0.006300 11 15 0 -2.445069 0.013419 -0.009677 12 17 0 3.610545 1.195696 1.481432 13 17 0 3.467957 0.603035 -1.887068 14 17 0 3.439196 -2.010456 0.299007 15 17 0 -3.467924 -1.961931 0.264228 16 17 0 -3.603733 1.242244 1.462461 17 17 0 -3.446348 0.666969 -1.905171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232436 0.000000 3 O 3.232951 4.556177 0.000000 4 O 3.232732 6.465165 4.586139 0.000000 5 O 3.233032 4.558316 6.465853 4.586690 0.000000 6 C 2.059933 1.172503 3.821954 5.292664 3.822966 7 C 2.059879 3.824577 1.173083 3.840643 5.292839 8 C 2.058919 5.291353 3.843623 1.173814 3.844213 9 C 2.059974 3.825993 5.292850 3.841282 1.173069 10 P 2.445694 4.094099 4.055430 4.015714 4.050849 11 P 2.445754 4.091020 4.054685 4.012550 4.055480 12 Cl 4.060790 3.858474 5.194410 6.247425 5.169804 13 Cl 4.006336 5.790232 3.936737 4.416243 6.129871 14 Cl 4.006355 5.804851 6.126147 4.398445 3.942757 15 Cl 4.004984 5.807232 6.121777 4.384561 3.952405 16 Cl 4.062091 3.856236 5.200058 6.244457 5.170594 17 Cl 4.006504 5.781020 3.930643 4.420420 6.137488 6 7 8 9 10 6 C 0.000000 7 C 2.906367 0.000000 8 C 4.118851 2.918581 0.000000 9 C 2.907044 4.119812 2.919264 0.000000 10 P 3.229935 3.198813 3.165970 3.195626 0.000000 11 P 3.228571 3.198253 3.164157 3.198407 4.890452 12 Cl 3.612261 4.557792 5.331576 4.540352 2.240571 13 Cl 4.976812 3.643238 3.978601 5.229269 2.241257 14 Cl 4.987401 5.225970 3.966106 3.648048 2.241010 15 Cl 4.989779 5.222337 3.956620 3.652931 6.228142 16 Cl 3.612725 4.562338 5.330358 4.540333 6.349176 17 Cl 4.971048 3.639154 3.982432 5.234171 6.232244 11 12 13 14 15 11 P 0.000000 12 Cl 6.347570 0.000000 13 Cl 6.231863 3.423211 0.000000 14 Cl 6.230243 3.421536 3.407358 0.000000 15 Cl 2.241264 7.845822 7.701530 6.907378 0.000000 16 Cl 2.240470 7.214453 7.850906 7.844523 3.423587 17 Cl 2.241112 7.845276 6.914624 7.709586 3.408500 16 17 16 Cl 0.000000 17 Cl 3.420038 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 -0.000101 0.053095 -0.001005 2 8 0 0.002474 3.283932 -0.102628 3 8 0 0.001707 0.176662 3.229583 4 8 0 0.002558 -3.177980 0.102437 5 8 0 -0.005070 -0.029540 -3.232978 6 6 0 0.000810 2.111998 -0.066143 7 6 0 0.001035 0.127802 2.057518 8 6 0 0.001123 -2.004766 0.064964 9 6 0 -0.002629 -0.003330 -2.060204 10 15 0 -2.445297 0.003767 0.000219 11 15 0 2.445155 0.003759 -0.001537 12 17 0 -3.606253 1.918564 -0.076518 13 17 0 -3.456477 -0.976832 1.743542 14 17 0 -3.455749 -1.110134 -1.661207 15 17 0 3.451619 -1.121519 -1.658053 16 17 0 3.608190 1.916764 -0.087935 17 17 0 3.458137 -0.965532 1.746870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991611 0.1332431 0.1330780 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0058367796 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576014363 A.U. after 15 cycles Convg = 0.5409D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000015489 0.000019102 0.000186308 2 8 0.000026183 -0.000418309 -0.000488235 3 8 0.000003324 -0.000476960 0.000735691 4 8 0.000016561 0.000540740 0.000606197 5 8 -0.000021484 0.000719218 -0.000263653 6 6 -0.000012292 0.000483397 0.000554266 7 6 0.000018877 0.000587045 -0.000851331 8 6 0.000011148 -0.000677105 -0.000733950 9 6 -0.000031874 -0.000849908 0.000314769 10 15 -0.000179481 0.000084123 -0.000060720 11 15 0.000185966 0.000061335 -0.000061564 12 17 0.000132434 -0.000084874 -0.000132929 13 17 0.000014664 0.000120442 0.000027587 14 17 -0.000023721 -0.000054337 0.000122094 15 17 0.000007686 0.000034430 0.000136083 16 17 -0.000115898 -0.000142364 -0.000040367 17 17 -0.000016604 0.000054023 -0.000050247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851331 RMS 0.000346360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000837175 RMS 0.000216460 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 2 3 4 5 Trust test= 1.30D+00 RLast= 9.70D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00205 0.00230 0.02651 0.03061 0.03128 Eigenvalues --- 0.03495 0.06220 0.06422 0.09574 0.10138 Eigenvalues --- 0.10186 0.10524 0.11281 0.11458 0.11464 Eigenvalues --- 0.11469 0.11475 0.13680 0.13701 0.13703 Eigenvalues --- 0.16058 0.18161 0.20605 0.20969 0.24969 Eigenvalues --- 0.24985 0.24986 0.24990 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25027 Eigenvalues --- 0.26626 1.08946 1.09022 1.09049 1.22422 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=-9.87117384D-06. Quartic linear search produced a step of 0.01961. Iteration 1 RMS(Cart)= 0.00395644 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000521 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 3.89271 0.00009 0.00001 0.00016 0.00017 3.89288 R2 3.89261 0.00016 0.00005 0.00063 0.00068 3.89329 R3 3.89079 0.00019 0.00005 0.00082 0.00087 3.89166 R4 3.89279 0.00013 0.00004 0.00044 0.00048 3.89327 R5 4.62169 -0.00006 0.00014 -0.00038 -0.00023 4.62146 R6 4.62180 -0.00006 0.00015 -0.00039 -0.00024 4.62157 R7 2.21571 -0.00064 0.00005 -0.00039 -0.00034 2.21537 R8 2.21680 -0.00084 0.00004 -0.00058 -0.00054 2.21627 R9 2.21819 -0.00081 0.00004 -0.00056 -0.00052 2.21766 R10 2.21678 -0.00072 0.00004 -0.00047 -0.00042 2.21636 R11 4.23406 -0.00006 -0.00009 -0.00062 -0.00071 4.23335 R12 4.23536 0.00002 0.00002 0.00021 0.00023 4.23559 R13 4.23489 0.00005 0.00003 0.00051 0.00054 4.23543 R14 4.23537 -0.00002 -0.00002 -0.00013 -0.00014 4.23523 R15 4.23387 -0.00004 -0.00007 -0.00044 -0.00051 4.23336 R16 4.23509 0.00007 0.00004 0.00064 0.00069 4.23578 A1 1.56615 -0.00006 -0.00005 -0.00100 -0.00105 1.56510 A2 1.56657 -0.00005 -0.00005 -0.00090 -0.00095 1.56562 A3 1.59142 0.00017 0.00011 0.00104 0.00116 1.59257 A4 1.59051 0.00022 0.00011 0.00120 0.00132 1.59183 A5 1.57503 0.00007 0.00005 0.00103 0.00108 1.57610 A6 1.57158 -0.00009 0.00002 -0.00023 -0.00021 1.57137 A7 1.57119 0.00006 -0.00004 0.00020 0.00017 1.57136 A8 1.57545 0.00005 0.00005 0.00087 0.00092 1.57637 A9 1.55121 -0.00024 -0.00013 -0.00130 -0.00143 1.54979 A10 1.55005 -0.00016 -0.00010 -0.00095 -0.00105 1.54900 A11 1.56952 0.00013 -0.00001 0.00044 0.00043 1.56995 A12 1.57125 -0.00009 0.00003 -0.00032 -0.00028 1.57097 A13 2.09531 0.00049 0.00013 0.00185 0.00198 2.09729 A14 2.04912 -0.00005 -0.00017 -0.00040 -0.00057 2.04855 A15 2.04930 -0.00023 -0.00023 -0.00123 -0.00145 2.04785 A16 1.73835 -0.00031 0.00015 -0.00103 -0.00088 1.73747 A17 1.73733 -0.00020 0.00014 -0.00067 -0.00054 1.73679 A18 1.72720 0.00024 0.00004 0.00143 0.00147 1.72866 A19 2.04796 -0.00009 -0.00009 -0.00099 -0.00108 2.04687 A20 2.09645 0.00040 0.00009 0.00150 0.00159 2.09804 A21 2.04931 -0.00009 -0.00025 -0.00025 -0.00050 2.04881 A22 1.73866 -0.00027 0.00014 -0.00157 -0.00142 1.73724 A23 1.72793 0.00017 0.00005 0.00102 0.00108 1.72900 A24 1.73629 -0.00018 0.00012 0.00022 0.00034 1.73663 A25 3.14257 -0.00006 -0.00001 -0.00024 -0.00024 3.14233 A26 3.14171 -0.00001 0.00000 -0.00004 -0.00004 3.14167 A27 3.14096 0.00003 0.00000 0.00012 0.00012 3.14109 A28 3.14254 -0.00005 0.00000 -0.00019 -0.00020 3.14234 A29 3.14263 -0.00006 -0.00001 -0.00026 -0.00027 3.14236 A30 3.14227 -0.00004 -0.00001 -0.00016 -0.00017 3.14211 A31 3.14259 -0.00003 -0.00002 -0.00008 -0.00010 3.14249 A32 3.14093 0.00001 0.00000 0.00003 0.00004 3.14096 A33 3.14864 0.00044 0.00004 0.00179 0.00183 3.15047 A34 3.14174 -0.00004 0.00000 -0.00015 -0.00016 3.14159 A35 3.14818 0.00046 0.00005 0.00184 0.00189 3.15007 D1 0.00825 0.00000 0.00006 -0.00119 -0.00112 0.00712 D2 -2.10591 0.00005 -0.00012 -0.00101 -0.00113 -2.10704 D3 2.12104 -0.00005 0.00017 -0.00164 -0.00147 2.11957 D4 1.57441 -0.00006 0.00002 -0.00219 -0.00217 1.57223 D5 -0.53974 -0.00002 -0.00016 -0.00202 -0.00218 -0.54193 D6 -2.59598 -0.00012 0.00012 -0.00264 -0.00252 -2.59850 D7 -3.13377 0.00001 0.00006 -0.00116 -0.00109 -3.13486 D8 1.03527 0.00005 -0.00012 -0.00099 -0.00110 1.03416 D9 -1.02097 -0.00005 0.00017 -0.00161 -0.00144 -1.02241 D10 -1.55829 0.00005 0.00012 -0.00030 -0.00018 -1.55848 D11 2.61074 0.00010 -0.00007 -0.00013 -0.00019 2.61055 D12 0.55450 0.00000 0.00022 -0.00075 -0.00053 0.55397 D13 -2.12733 -0.00002 -0.00049 0.00100 0.00051 -2.12681 D14 -0.00464 -0.00004 -0.00024 -0.00039 -0.00063 -0.00527 D15 2.11718 0.00006 -0.00018 0.00156 0.00138 2.11857 D16 2.03232 -0.00005 -0.00071 0.00075 0.00004 2.03236 D17 -2.12818 -0.00007 -0.00046 -0.00065 -0.00110 -2.12928 D18 -0.00636 0.00003 -0.00040 0.00131 0.00091 -0.00545 D19 -0.00629 0.00001 -0.00033 0.00106 0.00072 -0.00557 D20 2.11640 0.00000 -0.00008 -0.00034 -0.00042 2.11598 D21 -2.04496 0.00009 -0.00002 0.00162 0.00159 -2.04337 D22 -2.12739 0.00007 -0.00050 0.00270 0.00220 -2.12519 D23 -0.01283 -0.00004 -0.00030 0.00081 0.00051 -0.01232 D24 2.09951 -0.00002 -0.00028 0.00232 0.00204 2.10155 D25 2.58964 0.00013 -0.00045 0.00370 0.00324 2.59288 D26 -1.57899 0.00002 -0.00025 0.00180 0.00155 -1.57743 D27 0.53336 0.00004 -0.00023 0.00332 0.00308 0.53644 D28 1.01462 0.00007 -0.00050 0.00267 0.00217 1.01679 D29 3.12918 -0.00004 -0.00030 0.00078 0.00048 3.12966 D30 -1.04166 -0.00002 -0.00028 0.00229 0.00201 -1.03965 D31 -0.56082 0.00002 -0.00055 0.00180 0.00125 -0.55957 D32 1.55374 -0.00009 -0.00035 -0.00010 -0.00044 1.55330 D33 -2.61710 -0.00007 -0.00033 0.00142 0.00109 -2.61601 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.010900 0.001800 NO RMS Displacement 0.003958 0.001200 NO Predicted change in Energy=-4.945304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000195 0.028957 0.036106 2 8 0 0.005757 2.120804 2.500292 3 8 0 0.025623 2.510903 -2.035537 4 8 0 -0.009286 -2.061830 -2.429713 5 8 0 -0.022683 -2.420218 2.146478 6 6 0 0.004284 1.361847 1.606802 7 6 0 0.016355 1.607320 -1.287938 8 6 0 -0.005467 -1.302888 -1.534626 9 6 0 -0.014865 -1.534912 1.377233 10 15 0 2.444991 -0.024073 0.004906 11 15 0 -2.444922 0.012590 -0.011094 12 17 0 3.616248 1.193516 1.475993 13 17 0 3.465226 0.600471 -1.890573 14 17 0 3.435042 -2.013211 0.299057 15 17 0 -3.464374 -1.964047 0.265585 16 17 0 -3.608898 1.239388 1.458128 17 17 0 -3.443954 0.662519 -1.909447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232347 0.000000 3 O 3.233018 4.552617 0.000000 4 O 3.232916 6.465261 4.589823 0.000000 5 O 3.233056 4.554873 6.465874 4.590222 0.000000 6 C 2.060024 1.172323 3.819348 5.292939 3.820470 7 C 2.060238 3.822887 1.172797 3.842781 5.293183 8 C 2.059379 5.291726 3.846671 1.173536 3.846979 9 C 2.060227 3.824388 5.293133 3.843242 1.172845 10 P 2.445570 4.096011 4.054978 4.012892 4.051821 11 P 2.445627 4.093588 4.055063 4.010643 4.054739 12 Cl 4.062674 3.865837 5.192200 6.244703 5.172083 13 Cl 4.005641 5.793016 3.937211 4.410301 6.130893 14 Cl 4.004719 5.804783 6.127158 4.394536 3.941381 15 Cl 4.003494 5.807042 6.123759 4.383129 3.948554 16 Cl 4.063599 3.863772 5.199249 6.242640 5.169862 17 Cl 4.006087 5.785577 3.933241 4.414714 6.136683 6 7 8 9 10 6 C 0.000000 7 C 2.905154 0.000000 8 C 4.119403 2.920726 0.000000 9 C 2.905904 4.120404 2.921104 0.000000 10 P 3.231701 3.198618 3.163901 3.196374 0.000000 11 P 3.230588 3.198653 3.162685 3.198029 4.890077 12 Cl 3.618250 4.557388 5.330355 4.543023 2.240193 13 Cl 4.978900 3.643024 3.974316 5.229670 2.241378 14 Cl 4.987115 5.226301 3.962834 3.645970 2.241294 15 Cl 4.989191 5.223367 3.954988 3.649524 6.225114 16 Cl 3.618312 4.562752 5.329584 4.540964 6.352775 17 Cl 4.974275 3.640420 3.978255 5.233509 6.230235 11 12 13 14 15 11 P 0.000000 12 Cl 6.351678 0.000000 13 Cl 6.229599 3.421736 0.000000 14 Cl 6.226881 3.420689 3.409798 0.000000 15 Cl 2.241188 7.846687 7.697085 6.899672 0.000000 16 Cl 2.240198 7.225314 7.852722 7.844739 3.421264 17 Cl 2.241476 7.847905 6.909484 7.704389 3.410283 16 17 16 Cl 0.000000 17 Cl 3.420606 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 -0.000082 0.055437 0.000596 2 8 0 0.001943 3.287724 -0.018923 3 8 0 0.000374 0.101897 3.233280 4 8 0 0.001824 -3.177408 0.021951 5 8 0 -0.002970 0.059714 -3.232456 6 6 0 0.000661 2.115421 -0.012200 7 6 0 0.000242 0.079971 2.060688 8 6 0 0.000755 -2.003897 0.014195 9 6 0 -0.001453 0.053308 -2.059629 10 15 0 -2.445091 0.003069 0.000204 11 15 0 2.444985 0.003114 -0.000549 12 17 0 -3.612016 1.915155 -0.025811 13 17 0 -3.454134 -1.025035 1.717356 14 17 0 -3.451236 -1.067881 -1.692172 15 17 0 3.448428 -1.077754 -1.688079 16 17 0 3.613289 1.914194 -0.036983 17 17 0 3.455342 -1.015462 1.721629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991410 0.1332386 0.1331077 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0064593154 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576023676 A.U. after 14 cycles Convg = 0.5068D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000011925 0.000051490 0.000083260 2 8 0.000020449 -0.000169119 -0.000194627 3 8 0.000002419 -0.000070390 0.000365894 4 8 0.000013364 0.000212607 0.000231873 5 8 -0.000017506 0.000389862 -0.000014954 6 6 -0.000008460 0.000189429 0.000218184 7 6 0.000008931 0.000080043 -0.000433992 8 6 0.000002926 -0.000272767 -0.000285979 9 6 -0.000016196 -0.000462105 0.000001347 10 15 -0.000195452 0.000022800 -0.000031440 11 15 0.000199037 0.000040543 -0.000050892 12 17 0.000118961 -0.000017323 -0.000041618 13 17 0.000014763 0.000044365 0.000036031 14 17 -0.000000009 -0.000003416 0.000043644 15 17 -0.000024715 -0.000004935 0.000053612 16 17 -0.000102061 -0.000039518 -0.000011484 17 17 -0.000004526 0.000008433 0.000031141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462105 RMS 0.000155762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000413200 RMS 0.000111737 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 2 3 4 5 6 Trust test= 1.88D+00 RLast= 1.07D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00199 0.00229 0.02536 0.03015 0.03082 Eigenvalues --- 0.03502 0.04912 0.06421 0.09686 0.10140 Eigenvalues --- 0.10186 0.10492 0.11369 0.11461 0.11468 Eigenvalues --- 0.11469 0.11706 0.12366 0.13703 0.13705 Eigenvalues --- 0.13843 0.17796 0.20457 0.20885 0.22749 Eigenvalues --- 0.24971 0.24983 0.24987 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25019 Eigenvalues --- 0.26109 1.08973 1.09025 1.09047 1.15184 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=-2.78590506D-05. Quartic linear search produced a step of 0.29750. Iteration 1 RMS(Cart)= 0.01838131 RMS(Int)= 0.00011997 Iteration 2 RMS(Cart)= 0.00013412 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89288 0.00003 0.00005 0.00015 0.00020 3.89308 R2 3.89329 0.00005 0.00020 0.00027 0.00047 3.89376 R3 3.89166 0.00008 0.00026 0.00049 0.00075 3.89241 R4 3.89327 0.00005 0.00014 0.00026 0.00040 3.89367 R5 4.62146 -0.00006 -0.00007 -0.00007 -0.00013 4.62132 R6 4.62157 -0.00007 -0.00007 -0.00009 -0.00016 4.62141 R7 2.21537 -0.00026 -0.00010 -0.00001 -0.00011 2.21526 R8 2.21627 -0.00029 -0.00016 -0.00005 -0.00021 2.21605 R9 2.21766 -0.00031 -0.00016 -0.00009 -0.00025 2.21741 R10 2.21636 -0.00030 -0.00013 -0.00008 -0.00020 2.21615 R11 4.23335 0.00003 -0.00021 0.00030 0.00009 4.23344 R12 4.23559 -0.00001 0.00007 -0.00007 0.00000 4.23559 R13 4.23543 0.00001 0.00016 0.00005 0.00021 4.23565 R14 4.23523 0.00002 -0.00004 0.00034 0.00030 4.23553 R15 4.23336 0.00002 -0.00015 0.00026 0.00011 4.23347 R16 4.23578 -0.00002 0.00020 -0.00029 -0.00009 4.23569 A1 1.56510 -0.00004 -0.00031 -0.00040 -0.00071 1.56439 A2 1.56562 -0.00004 -0.00028 -0.00046 -0.00074 1.56488 A3 1.59257 0.00004 0.00034 0.00049 0.00083 1.59341 A4 1.59183 0.00009 0.00039 0.00067 0.00106 1.59289 A5 1.57610 0.00004 0.00032 0.00043 0.00075 1.57686 A6 1.57137 -0.00004 -0.00006 -0.00009 -0.00016 1.57121 A7 1.57136 0.00004 0.00005 0.00001 0.00006 1.57142 A8 1.57637 0.00004 0.00027 0.00043 0.00070 1.57707 A9 1.54979 -0.00009 -0.00042 -0.00071 -0.00114 1.54865 A10 1.54900 -0.00004 -0.00031 -0.00045 -0.00076 1.54823 A11 1.56995 0.00007 0.00013 0.00026 0.00039 1.57034 A12 1.57097 -0.00007 -0.00008 -0.00013 -0.00021 1.57076 A13 2.09729 0.00030 0.00059 0.00163 0.00222 2.09951 A14 2.04855 0.00000 -0.00017 -0.00070 -0.00087 2.04768 A15 2.04785 -0.00008 -0.00043 -0.00097 -0.00140 2.04644 A16 1.73747 -0.00020 -0.00026 -0.00029 -0.00056 1.73691 A17 1.73679 -0.00015 -0.00016 0.00009 -0.00007 1.73672 A18 1.72866 0.00007 0.00044 0.00021 0.00064 1.72930 A19 2.04687 -0.00002 -0.00032 0.00004 -0.00028 2.04659 A20 2.09804 0.00025 0.00047 0.00122 0.00169 2.09973 A21 2.04881 -0.00001 -0.00015 -0.00130 -0.00145 2.04736 A22 1.73724 -0.00016 -0.00042 0.00054 0.00012 1.73736 A23 1.72900 0.00004 0.00032 0.00024 0.00055 1.72956 A24 1.73663 -0.00015 0.00010 -0.00076 -0.00066 1.73597 A25 3.14233 -0.00005 -0.00007 -0.00021 -0.00028 3.14204 A26 3.14167 0.00000 -0.00001 0.00002 0.00001 3.14168 A27 3.14109 0.00003 0.00004 0.00013 0.00016 3.14125 A28 3.14234 -0.00004 -0.00006 -0.00015 -0.00021 3.14213 A29 3.14236 -0.00005 -0.00008 -0.00022 -0.00030 3.14206 A30 3.14211 -0.00003 -0.00005 -0.00014 -0.00019 3.14191 A31 3.14249 0.00000 -0.00003 -0.00011 -0.00014 3.14234 A32 3.14096 0.00001 0.00001 0.00003 0.00004 3.14101 A33 3.15047 0.00040 0.00055 0.00187 0.00242 3.15289 A34 3.14159 -0.00002 -0.00005 -0.00010 -0.00014 3.14144 A35 3.15007 0.00041 0.00056 0.00194 0.00250 3.15257 D1 0.00712 0.00000 -0.00033 0.01817 0.01783 0.02496 D2 -2.10704 0.00001 -0.00034 0.01775 0.01741 -2.08963 D3 2.11957 -0.00001 -0.00044 0.01889 0.01845 2.13803 D4 1.57223 -0.00005 -0.00065 0.01777 0.01712 1.58935 D5 -0.54193 -0.00003 -0.00065 0.01734 0.01670 -0.52523 D6 -2.59850 -0.00006 -0.00075 0.01849 0.01774 -2.58077 D7 -3.13486 0.00000 -0.00033 0.01820 0.01787 -3.11699 D8 1.03416 0.00002 -0.00033 0.01778 0.01745 1.05162 D9 -1.02241 -0.00001 -0.00043 0.01892 0.01850 -1.00392 D10 -1.55848 0.00004 -0.00005 0.01863 0.01857 -1.53991 D11 2.61055 0.00005 -0.00006 0.01820 0.01815 2.62870 D12 0.55397 0.00003 -0.00016 0.01935 0.01919 0.57316 D13 -2.12681 -0.00001 0.00015 -0.00737 -0.00720 -2.13401 D14 -0.00527 -0.00001 -0.00019 -0.00553 -0.00572 -0.01098 D15 2.11857 0.00002 0.00041 -0.00617 -0.00575 2.11281 D16 2.03236 -0.00002 0.00001 -0.00831 -0.00830 2.02406 D17 -2.12928 -0.00003 -0.00033 -0.00648 -0.00681 -2.13609 D18 -0.00545 0.00001 0.00027 -0.00712 -0.00685 -0.01230 D19 -0.00557 0.00001 0.00021 -0.00673 -0.00651 -0.01208 D20 2.11598 0.00000 -0.00012 -0.00489 -0.00502 2.11095 D21 -2.04337 0.00004 0.00047 -0.00553 -0.00506 -2.04844 D22 -2.12519 0.00002 0.00065 -0.02564 -0.02499 -2.15018 D23 -0.01232 -0.00001 0.00015 -0.02363 -0.02347 -0.03579 D24 2.10155 0.00000 0.00061 -0.02489 -0.02429 2.07727 D25 2.59288 0.00006 0.00096 -0.02524 -0.02427 2.56861 D26 -1.57743 0.00003 0.00046 -0.02322 -0.02276 -1.60019 D27 0.53644 0.00004 0.00092 -0.02449 -0.02358 0.51287 D28 1.01679 0.00002 0.00065 -0.02567 -0.02503 0.99177 D29 3.12966 -0.00001 0.00014 -0.02366 -0.02351 3.10615 D30 -1.03965 -0.00001 0.00060 -0.02493 -0.02433 -1.06398 D31 -0.55957 -0.00002 0.00037 -0.02610 -0.02573 -0.58530 D32 1.55330 -0.00005 -0.00013 -0.02409 -0.02422 1.52908 D33 -2.61601 -0.00005 0.00032 -0.02536 -0.02503 -2.64105 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.072297 0.001800 NO RMS Displacement 0.018382 0.001200 NO Predicted change in Energy=-1.032219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000146 0.029563 0.037318 2 8 0 0.006354 2.136119 2.489003 3 8 0 0.025279 2.502046 -2.045810 4 8 0 -0.008484 -2.076128 -2.416136 5 8 0 -0.023294 -2.403951 2.165869 6 6 0 0.004435 1.371898 1.600087 7 6 0 0.016093 1.601113 -1.295192 8 6 0 -0.005097 -1.311986 -1.525656 9 6 0 -0.015092 -1.525406 1.389077 10 15 0 2.444821 -0.024606 0.004257 11 15 0 -2.444844 0.011109 -0.011353 12 17 0 3.621829 1.173088 1.487110 13 17 0 3.462746 0.621270 -1.885304 14 17 0 3.430978 -2.019346 0.273349 15 17 0 -3.461493 -1.972092 0.227327 16 17 0 -3.614243 1.209478 1.476992 17 17 0 -3.440863 0.694966 -1.899288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232395 0.000000 3 O 3.233145 4.549592 0.000000 4 O 3.233179 6.465574 4.593251 0.000000 5 O 3.233152 4.551652 6.466020 4.593742 0.000000 6 C 2.060128 1.172267 3.817098 5.293307 3.818104 7 C 2.060487 3.821840 1.172686 3.844376 5.293490 8 C 2.059775 5.292169 3.849458 1.173405 3.849686 9 C 2.060440 3.823227 5.293434 3.844865 1.172738 10 P 2.445499 4.097417 4.054742 4.010705 4.052832 11 P 2.445544 4.095829 4.055279 4.009413 4.054222 12 Cl 4.065235 3.873356 5.213715 6.242749 5.151975 13 Cl 4.004522 5.777195 3.921640 4.427999 6.141372 14 Cl 4.003043 5.822806 6.117211 4.366515 3.957467 15 Cl 4.003207 5.832541 6.110862 4.349942 3.970599 16 Cl 4.065546 3.871892 5.227522 6.241246 5.140655 17 Cl 4.004216 5.763447 3.911668 4.441545 6.148867 6 7 8 9 10 6 C 0.000000 7 C 2.904362 0.000000 8 C 4.119903 2.922278 0.000000 9 C 2.905044 4.120849 2.922553 0.000000 10 P 3.233015 3.198476 3.162291 3.197077 0.000000 11 P 3.232252 3.198838 3.161655 3.197777 4.889821 12 Cl 3.624615 4.574467 5.329817 4.529755 2.240239 13 Cl 4.967023 3.631493 3.986573 5.236902 2.241377 14 Cl 5.000198 5.218188 3.942511 3.655711 2.241407 15 Cl 5.007933 5.213392 3.931331 3.664269 6.223103 16 Cl 3.624412 4.584509 5.329129 4.521196 6.356428 17 Cl 4.957210 3.624442 3.996491 5.242070 6.227563 11 12 13 14 15 11 P 0.000000 12 Cl 6.356108 0.000000 13 Cl 6.227649 3.420963 0.000000 14 Cl 6.223270 3.420713 3.410814 0.000000 15 Cl 2.241345 7.851921 7.689852 6.892787 0.000000 16 Cl 2.240258 7.236171 7.857150 7.842780 3.421605 17 Cl 2.241431 7.847159 6.904016 7.701301 3.411175 16 17 16 Cl 0.000000 17 Cl 3.419656 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 -0.000056 0.057507 -0.001480 2 8 0 0.001411 3.288528 -0.095687 3 8 0 0.000287 0.183089 3.229225 4 8 0 0.000911 -3.174246 0.094539 5 8 0 -0.001951 -0.008250 -3.233962 6 6 0 0.000544 2.116750 -0.061852 7 6 0 0.000218 0.131090 2.057693 8 6 0 0.000305 -2.001362 0.059604 9 6 0 -0.000979 0.009320 -2.061356 10 15 0 -2.444946 0.002946 -0.000219 11 15 0 2.444874 0.002739 -0.001372 12 17 0 -3.617846 1.908751 -0.104545 13 17 0 -3.451715 -0.956077 1.757750 14 17 0 -3.446937 -1.139094 -1.648146 15 17 0 3.445809 -1.159220 -1.635877 16 17 0 3.618289 1.906952 -0.127164 17 17 0 3.452261 -0.934742 1.767897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991125 0.1332401 0.1331214 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9878638526 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.576020862 A.U. after 14 cycles Convg = 0.5646D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. 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 -0.000009008 -0.000075390 0.000122076 2 8 0.000013448 -0.000058943 -0.000094673 3 8 0.000005212 -0.000030314 0.000264910 4 8 0.000009425 0.000088430 0.000069702 5 8 -0.000016636 0.000111658 0.000135233 6 6 -0.000006453 0.000036412 0.000070661 7 6 0.000012805 0.000021172 -0.000246159 8 6 0.000000789 -0.000084692 -0.000052917 9 6 -0.000011973 -0.000116011 -0.000196089 10 15 -0.000191098 0.000064559 -0.000096131 11 15 0.000192909 0.000159518 -0.000164048 12 17 0.000052383 -0.000032371 -0.000005816 13 17 0.000085835 -0.000007351 0.000021968 14 17 -0.000015641 0.000021649 0.000051866 15 17 0.000032643 0.000034045 0.000083111 16 17 -0.000042897 -0.000078931 0.000037174 17 17 -0.000111743 -0.000053440 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264910 RMS 0.000095626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315667 RMS 0.000087508 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 2 3 4 5 7 6 Trust test=-2.73D-01 RLast= 1.06D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83247. Iteration 1 RMS(Cart)= 0.01530209 RMS(Int)= 0.00008312 Iteration 2 RMS(Cart)= 0.00009295 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89308 -0.00003 -0.00016 0.00000 -0.00016 3.89291 R2 3.89376 -0.00002 -0.00039 0.00000 -0.00039 3.89336 R3 3.89241 -0.00002 -0.00062 0.00000 -0.00062 3.89179 R4 3.89367 -0.00004 -0.00033 0.00000 -0.00033 3.89333 R5 4.62132 -0.00007 0.00011 0.00000 0.00011 4.62144 R6 4.62141 -0.00007 0.00013 0.00000 0.00013 4.62154 R7 2.21526 -0.00011 0.00009 0.00000 0.00009 2.21535 R8 2.21605 -0.00019 0.00018 0.00000 0.00018 2.21623 R9 2.21741 -0.00011 0.00021 0.00000 0.00021 2.21762 R10 2.21615 0.00001 0.00017 0.00000 0.00017 2.21632 R11 4.23344 0.00001 -0.00007 0.00000 -0.00007 4.23337 R12 4.23559 0.00002 0.00000 0.00000 0.00000 4.23559 R13 4.23565 -0.00002 -0.00018 0.00000 -0.00018 4.23547 R14 4.23553 -0.00004 -0.00025 0.00000 -0.00025 4.23528 R15 4.23347 0.00000 -0.00009 0.00000 -0.00009 4.23338 R16 4.23569 0.00003 0.00007 0.00000 0.00007 4.23576 A1 1.56439 -0.00006 0.00059 0.00000 0.00059 1.56498 A2 1.56488 -0.00002 0.00062 0.00000 0.00062 1.56549 A3 1.59341 -0.00003 -0.00069 0.00000 -0.00069 1.59271 A4 1.59289 0.00000 -0.00089 0.00000 -0.00089 1.59201 A5 1.57686 0.00005 -0.00063 0.00000 -0.00063 1.57623 A6 1.57121 -0.00001 0.00013 0.00000 0.00013 1.57134 A7 1.57142 0.00009 -0.00005 0.00000 -0.00005 1.57137 A8 1.57707 0.00003 -0.00058 0.00000 -0.00058 1.57648 A9 1.54865 0.00000 0.00094 0.00000 0.00095 1.54960 A10 1.54823 0.00003 0.00064 0.00000 0.00064 1.54887 A11 1.57034 0.00003 -0.00033 0.00000 -0.00033 1.57001 A12 1.57076 -0.00010 0.00017 0.00000 0.00017 1.57094 A13 2.09951 0.00010 -0.00185 0.00000 -0.00185 2.09767 A14 2.04768 0.00021 0.00072 0.00000 0.00072 2.04840 A15 2.04644 -0.00009 0.00117 0.00000 0.00117 2.04761 A16 1.73691 -0.00019 0.00046 0.00000 0.00046 1.73738 A17 1.73672 -0.00003 0.00006 0.00000 0.00006 1.73678 A18 1.72930 -0.00006 -0.00053 0.00000 -0.00053 1.72877 A19 2.04659 -0.00014 0.00024 0.00000 0.00024 2.04683 A20 2.09973 0.00007 -0.00141 0.00000 -0.00141 2.09832 A21 2.04736 0.00029 0.00121 0.00000 0.00121 2.04857 A22 1.73736 -0.00002 -0.00010 0.00000 -0.00010 1.73726 A23 1.72956 -0.00008 -0.00046 0.00000 -0.00046 1.72910 A24 1.73597 -0.00018 0.00055 0.00000 0.00055 1.73652 A25 3.14204 -0.00003 0.00024 0.00000 0.00024 3.14228 A26 3.14168 -0.00001 0.00000 0.00000 0.00000 3.14168 A27 3.14125 0.00002 -0.00014 0.00000 -0.00014 3.14111 A28 3.14213 -0.00003 0.00017 0.00000 0.00017 3.14231 A29 3.14206 -0.00003 0.00025 0.00000 0.00025 3.14231 A30 3.14191 -0.00002 0.00016 0.00000 0.00016 3.14207 A31 3.14234 0.00007 0.00012 0.00000 0.00012 3.14246 A32 3.14101 -0.00003 -0.00004 0.00000 -0.00004 3.14097 A33 3.15289 0.00032 -0.00201 0.00000 -0.00201 3.15088 A34 3.14144 -0.00004 0.00012 0.00000 0.00012 3.14156 A35 3.15257 0.00029 -0.00208 0.00000 -0.00208 3.15049 D1 0.02496 0.00002 -0.01485 0.00000 -0.01485 0.01011 D2 -2.08963 0.00000 -0.01449 0.00000 -0.01449 -2.10412 D3 2.13803 -0.00002 -0.01536 0.00000 -0.01536 2.12266 D4 1.58935 -0.00004 -0.01425 0.00000 -0.01425 1.57510 D5 -0.52523 -0.00006 -0.01390 0.00000 -0.01390 -0.53913 D6 -2.58077 -0.00008 -0.01477 0.00000 -0.01477 -2.59553 D7 -3.11699 0.00001 -0.01488 0.00000 -0.01488 -3.13187 D8 1.05162 -0.00001 -0.01453 0.00000 -0.01453 1.03709 D9 -1.00392 -0.00003 -0.01540 0.00000 -0.01540 -1.01932 D10 -1.53991 0.00004 -0.01546 0.00000 -0.01546 -1.55536 D11 2.62870 0.00002 -0.01511 0.00000 -0.01511 2.61359 D12 0.57316 0.00000 -0.01597 0.00000 -0.01597 0.55719 D13 -2.13401 0.00010 0.00600 0.00000 0.00599 -2.12802 D14 -0.01098 -0.00004 0.00476 0.00000 0.00476 -0.00623 D15 2.11281 0.00008 0.00479 0.00000 0.00479 2.11760 D16 2.02406 0.00005 0.00691 0.00000 0.00691 2.03097 D17 -2.13609 -0.00009 0.00567 0.00000 0.00567 -2.13042 D18 -0.01230 0.00003 0.00570 0.00000 0.00570 -0.00660 D19 -0.01208 0.00002 0.00542 0.00000 0.00542 -0.00666 D20 2.11095 -0.00012 0.00418 0.00000 0.00418 2.11514 D21 -2.04844 0.00000 0.00422 0.00000 0.00422 -2.04422 D22 -2.15018 0.00004 0.02080 0.00000 0.02080 -2.12938 D23 -0.03579 -0.00005 0.01954 0.00000 0.01954 -0.01626 D24 2.07727 0.00003 0.02022 0.00000 0.02022 2.09748 D25 2.56861 0.00010 0.02021 0.00000 0.02021 2.58882 D26 -1.60019 0.00000 0.01895 0.00000 0.01895 -1.58125 D27 0.51287 0.00008 0.01963 0.00000 0.01963 0.53249 D28 0.99177 0.00005 0.02083 0.00000 0.02083 1.01260 D29 3.10615 -0.00005 0.01957 0.00000 0.01957 3.12572 D30 -1.06398 0.00003 0.02025 0.00000 0.02025 -1.04372 D31 -0.58530 0.00002 0.02142 0.00000 0.02142 -0.56388 D32 1.52908 -0.00008 0.02016 0.00000 0.02016 1.54924 D33 -2.64105 0.00000 0.02084 0.00000 0.02084 -2.62021 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.060202 0.001800 NO RMS Displacement 0.015302 0.001200 NO Predicted change in Energy=-1.669666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000186 0.029060 0.036308 2 8 0 0.005859 2.123376 2.498406 3 8 0 0.025566 2.509424 -2.037262 4 8 0 -0.009153 -2.064230 -2.427445 5 8 0 -0.022785 -2.417501 2.149734 6 6 0 0.004310 1.363536 1.605680 7 6 0 0.016311 1.606284 -1.289157 8 6 0 -0.005406 -1.304414 -1.533129 9 6 0 -0.014903 -1.533323 1.379221 10 15 0 2.444963 -0.024160 0.004796 11 15 0 -2.444909 0.012344 -0.011138 12 17 0 3.617184 1.190105 1.477873 13 17 0 3.464809 0.603961 -1.889709 14 17 0 3.434364 -2.014259 0.294755 15 17 0 -3.463896 -1.965442 0.259185 16 17 0 -3.609795 1.234403 1.461325 17 17 0 -3.443431 0.667970 -1.907790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232355 0.000000 3 O 3.233039 4.552110 0.000000 4 O 3.232960 6.465314 4.590398 0.000000 5 O 3.233072 4.554334 6.465900 4.590812 0.000000 6 C 2.060041 1.172314 3.818971 5.293001 3.820074 7 C 2.060280 3.822712 1.172778 3.843048 5.293235 8 C 2.059446 5.291800 3.847138 1.173514 3.847433 9 C 2.060263 3.824194 5.293184 3.843514 1.172827 10 P 2.445558 4.096246 4.054939 4.012526 4.051989 11 P 2.445613 4.093963 4.055100 4.010437 4.054651 12 Cl 4.063103 3.867060 5.195816 6.244399 5.168713 13 Cl 4.005454 5.790381 3.934584 4.413254 6.132671 14 Cl 4.004438 5.807818 6.125514 4.389839 3.944038 15 Cl 4.003445 5.811346 6.121636 4.377555 3.952186 16 Cl 4.063925 3.865069 5.204002 6.242446 5.164973 17 Cl 4.005774 5.781901 3.929587 4.419188 6.138766 6 7 8 9 10 6 C 0.000000 7 C 2.905022 0.000000 8 C 4.119487 2.920986 0.000000 9 C 2.905760 4.120479 2.921347 0.000000 10 P 3.231921 3.198595 3.163632 3.196491 0.000000 11 P 3.230866 3.198684 3.162513 3.197986 4.890034 12 Cl 3.619291 4.560257 5.330283 4.540798 2.240201 13 Cl 4.976922 3.641079 3.976360 5.230897 2.241378 14 Cl 4.989317 5.224959 3.959426 3.647576 2.241313 15 Cl 4.992353 5.221726 3.951012 3.651953 6.224780 16 Cl 3.619291 4.566409 5.329537 4.537653 6.353389 17 Cl 4.971439 3.637713 3.981292 5.234972 6.229784 11 12 13 14 15 11 P 0.000000 12 Cl 6.352421 0.000000 13 Cl 6.229271 3.421607 0.000000 14 Cl 6.226279 3.420692 3.409969 0.000000 15 Cl 2.241215 7.847570 7.695877 6.898524 0.000000 16 Cl 2.240208 7.227134 7.853465 7.844416 3.421320 17 Cl 2.241468 7.847779 6.908560 7.703871 3.410433 16 17 16 Cl 0.000000 17 Cl 3.420447 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 -0.000078 0.055789 0.000296 2 8 0 0.001852 3.288005 -0.029540 3 8 0 0.000360 0.113311 3.232824 4 8 0 0.001673 -3.177015 0.031963 5 8 0 -0.002800 0.050529 -3.232771 6 6 0 0.000641 2.115739 -0.019071 7 6 0 0.000238 0.087141 2.060337 8 6 0 0.000680 -2.003558 0.020451 9 6 0 -0.001374 0.047344 -2.059949 10 15 0 -2.445067 0.003049 0.000137 11 15 0 2.444967 0.003056 -0.000684 12 17 0 -3.612994 1.914335 -0.037725 13 17 0 -3.453727 -1.014771 1.723628 14 17 0 -3.450519 -1.078789 -1.685738 15 17 0 3.447994 -1.090428 -1.680349 16 17 0 3.614128 1.913314 -0.050819 17 17 0 3.454822 -1.003269 1.728963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991362 0.1332388 0.1331100 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0032279049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.576023996 A.U. after 14 cycles Convg = 0.4823D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000011481 0.000030770 0.000089567 2 8 0.000019278 -0.000150971 -0.000178096 3 8 0.000002838 -0.000063574 0.000349057 4 8 0.000012698 0.000191632 0.000204228 5 8 -0.000017390 0.000343188 0.000009876 6 6 -0.000008019 0.000164204 0.000193498 7 6 0.000009554 0.000069851 -0.000402729 8 6 0.000002438 -0.000241211 -0.000246315 9 6 -0.000015531 -0.000404049 -0.000031316 10 15 -0.000194748 0.000029567 -0.000041816 11 15 0.000198081 0.000060203 -0.000069220 12 17 0.000108074 -0.000019670 -0.000035763 13 17 0.000026335 0.000035681 0.000033736 14 17 -0.000002824 0.000000754 0.000044801 15 17 -0.000014799 0.000001528 0.000058207 16 17 -0.000092598 -0.000045771 -0.000003549 17 17 -0.000021905 -0.000002133 0.000025835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404049 RMS 0.000141679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393222 RMS 0.000103405 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 2 3 4 5 7 6 8 Eigenvalues --- 0.00045 0.00215 0.02617 0.03057 0.03404 Eigenvalues --- 0.03505 0.04945 0.06426 0.09474 0.10148 Eigenvalues --- 0.10186 0.10509 0.11427 0.11462 0.11469 Eigenvalues --- 0.11473 0.11814 0.12665 0.13703 0.13709 Eigenvalues --- 0.13873 0.18402 0.20180 0.20702 0.21271 Eigenvalues --- 0.24976 0.24983 0.24987 0.24990 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25793 Eigenvalues --- 0.27275 1.08971 1.09044 1.09579 1.18390 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=-8.27728330D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00483949 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89291 0.00002 0.00000 0.00002 0.00002 3.89293 R2 3.89336 0.00004 0.00000 0.00046 0.00046 3.89382 R3 3.89179 0.00006 0.00000 0.00092 0.00092 3.89271 R4 3.89333 0.00003 0.00000 0.00029 0.00029 3.89363 R5 4.62144 -0.00006 0.00000 -0.00114 -0.00114 4.62030 R6 4.62154 -0.00007 0.00000 -0.00122 -0.00122 4.62032 R7 2.21535 -0.00023 0.00000 -0.00030 -0.00030 2.21505 R8 2.21623 -0.00027 0.00000 -0.00045 -0.00045 2.21578 R9 2.21762 -0.00028 0.00000 -0.00047 -0.00047 2.21715 R10 2.21632 -0.00025 0.00000 -0.00038 -0.00038 2.21594 R11 4.23337 0.00002 0.00000 0.00040 0.00040 4.23376 R12 4.23559 -0.00001 0.00000 0.00018 0.00018 4.23577 R13 4.23547 0.00000 0.00000 0.00044 0.00044 4.23591 R14 4.23528 0.00001 0.00000 0.00045 0.00045 4.23573 R15 4.23338 0.00002 0.00000 0.00043 0.00043 4.23381 R16 4.23576 -0.00001 0.00000 0.00016 0.00016 4.23592 A1 1.56498 -0.00004 0.00000 -0.00178 -0.00178 1.56320 A2 1.56549 -0.00004 0.00000 -0.00164 -0.00164 1.56386 A3 1.59271 0.00003 0.00000 0.00090 0.00090 1.59361 A4 1.59201 0.00008 0.00000 0.00132 0.00132 1.59333 A5 1.57623 0.00005 0.00000 0.00181 0.00181 1.57804 A6 1.57134 -0.00004 0.00000 -0.00021 -0.00021 1.57114 A7 1.57137 0.00005 0.00000 0.00051 0.00051 1.57188 A8 1.57648 0.00004 0.00000 0.00160 0.00160 1.57809 A9 1.54960 -0.00008 0.00000 -0.00138 -0.00138 1.54822 A10 1.54887 -0.00003 0.00000 -0.00084 -0.00085 1.54802 A11 1.57001 0.00007 0.00000 0.00060 0.00060 1.57061 A12 1.57094 -0.00008 0.00000 -0.00073 -0.00073 1.57021 A13 2.09767 0.00027 0.00000 0.00298 0.00298 2.10065 A14 2.04840 0.00003 0.00000 -0.00014 -0.00014 2.04827 A15 2.04761 -0.00008 0.00000 -0.00164 -0.00164 2.04597 A16 1.73738 -0.00020 0.00000 -0.00155 -0.00155 1.73582 A17 1.73678 -0.00013 0.00000 -0.00113 -0.00113 1.73565 A18 1.72877 0.00005 0.00000 0.00114 0.00114 1.72992 A19 2.04683 -0.00004 0.00000 -0.00138 -0.00138 2.04544 A20 2.09832 0.00022 0.00000 0.00240 0.00240 2.10072 A21 2.04857 0.00004 0.00000 0.00017 0.00017 2.04874 A22 1.73726 -0.00014 0.00000 -0.00204 -0.00204 1.73522 A23 1.72910 0.00002 0.00000 0.00072 0.00072 1.72981 A24 1.73652 -0.00015 0.00000 -0.00020 -0.00020 1.73632 A25 3.14228 -0.00004 0.00000 -0.00046 -0.00046 3.14182 A26 3.14168 0.00000 0.00000 -0.00002 -0.00002 3.14166 A27 3.14111 0.00003 0.00000 0.00027 0.00027 3.14139 A28 3.14231 -0.00004 0.00000 -0.00037 -0.00037 3.14194 A29 3.14231 -0.00004 0.00000 -0.00047 -0.00047 3.14183 A30 3.14207 -0.00003 0.00000 -0.00031 -0.00031 3.14177 A31 3.14246 0.00001 0.00000 0.00021 0.00021 3.14268 A32 3.14097 0.00000 0.00000 0.00002 0.00002 3.14099 A33 3.15088 0.00039 0.00000 0.00405 0.00405 3.15493 A34 3.14156 -0.00003 0.00000 -0.00028 -0.00028 3.14129 A35 3.15049 0.00039 0.00000 0.00412 0.00412 3.15461 D1 0.01011 0.00000 0.00000 0.00073 0.00073 0.01084 D2 -2.10412 0.00001 0.00000 0.00035 0.00035 -2.10378 D3 2.12266 -0.00002 0.00000 0.00025 0.00025 2.12291 D4 1.57510 -0.00005 0.00000 -0.00106 -0.00106 1.57404 D5 -0.53913 -0.00003 0.00000 -0.00144 -0.00144 -0.54057 D6 -2.59553 -0.00006 0.00000 -0.00154 -0.00154 -2.59707 D7 -3.13187 0.00000 0.00000 0.00076 0.00076 -3.13111 D8 1.03709 0.00001 0.00000 0.00038 0.00038 1.03747 D9 -1.01932 -0.00001 0.00000 0.00028 0.00028 -1.01903 D10 -1.55536 0.00004 0.00000 0.00235 0.00235 -1.55301 D11 2.61359 0.00005 0.00000 0.00197 0.00197 2.61556 D12 0.55719 0.00002 0.00000 0.00188 0.00188 0.55906 D13 -2.12802 0.00001 0.00000 0.00143 0.00143 -2.12659 D14 -0.00623 -0.00002 0.00000 -0.00039 -0.00039 -0.00662 D15 2.11760 0.00003 0.00000 0.00237 0.00237 2.11997 D16 2.03097 -0.00001 0.00000 0.00046 0.00046 2.03143 D17 -2.13042 -0.00004 0.00000 -0.00136 -0.00136 -2.13178 D18 -0.00660 0.00001 0.00000 0.00140 0.00140 -0.00519 D19 -0.00666 0.00001 0.00000 0.00127 0.00127 -0.00538 D20 2.11514 -0.00002 0.00000 -0.00055 -0.00055 2.11459 D21 -2.04422 0.00003 0.00000 0.00222 0.00221 -2.04201 D22 -2.12938 0.00002 0.00000 0.00103 0.00103 -2.12834 D23 -0.01626 -0.00002 0.00000 -0.00111 -0.00111 -0.01736 D24 2.09748 0.00000 0.00000 0.00105 0.00105 2.09854 D25 2.58882 0.00007 0.00000 0.00280 0.00280 2.59162 D26 -1.58125 0.00003 0.00000 0.00066 0.00066 -1.58058 D27 0.53249 0.00004 0.00000 0.00282 0.00282 0.53532 D28 1.01260 0.00002 0.00000 0.00100 0.00100 1.01360 D29 3.12572 -0.00002 0.00000 -0.00114 -0.00114 3.12458 D30 -1.04372 0.00000 0.00000 0.00102 0.00102 -1.04270 D31 -0.56388 -0.00001 0.00000 -0.00062 -0.00062 -0.56450 D32 1.54924 -0.00006 0.00000 -0.00276 -0.00276 1.54648 D33 -2.62021 -0.00004 0.00000 -0.00060 -0.00060 -2.62081 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.013743 0.001800 NO RMS Displacement 0.004840 0.001200 NO Predicted change in Energy=-4.138979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000102 0.029981 0.036438 2 8 0 0.006847 2.124257 2.498368 3 8 0 0.026626 2.516265 -2.029990 4 8 0 -0.007916 -2.063444 -2.427515 5 8 0 -0.025376 -2.410561 2.156682 6 6 0 0.004565 1.364512 1.605774 7 6 0 0.016900 1.609699 -1.286421 8 6 0 -0.004853 -1.303917 -1.533279 9 6 0 -0.016273 -1.530266 1.382055 10 15 0 2.444213 -0.025044 0.003059 11 15 0 -2.444295 0.011171 -0.012921 12 17 0 3.624246 1.185137 1.473578 13 17 0 3.462858 0.603002 -1.892230 14 17 0 3.429155 -2.017745 0.292146 15 17 0 -3.459192 -1.968766 0.259011 16 17 0 -3.616099 1.229007 1.457894 17 17 0 -3.442234 0.663847 -1.910997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232204 0.000000 3 O 3.233022 4.545337 0.000000 4 O 3.233195 6.465399 4.597058 0.000000 5 O 3.233007 4.547787 6.465643 4.597353 0.000000 6 C 2.060051 1.172153 3.813896 5.293246 3.815177 7 C 2.060521 3.819620 1.172540 3.846387 5.293320 8 C 2.059932 5.292136 3.852467 1.173263 3.852389 9 C 2.060419 3.821286 5.293232 3.846709 1.172625 10 P 2.444958 4.097172 4.054166 4.009450 4.053104 11 P 2.444968 4.096316 4.055800 4.008769 4.052547 12 Cl 4.066224 3.875270 5.195167 6.242147 5.168696 13 Cl 4.004846 5.790991 3.935383 4.409391 6.135392 14 Cl 4.002120 5.808252 6.125909 4.383160 3.945197 15 Cl 4.001405 5.812142 6.124210 4.374665 3.948092 16 Cl 4.066339 3.874249 5.204980 6.241444 5.160238 17 Cl 4.005492 5.785452 3.934286 4.415818 6.137827 6 7 8 9 10 6 C 0.000000 7 C 2.902595 0.000000 8 C 4.119983 2.924136 0.000000 9 C 2.903485 4.120831 2.924131 0.000000 10 P 3.232870 3.197967 3.161293 3.197079 0.000000 11 P 3.232432 3.199152 3.160984 3.196448 4.888668 12 Cl 3.626534 4.561885 5.329817 4.542595 2.240412 13 Cl 4.977522 3.640751 3.973689 5.232220 2.241473 14 Cl 4.989298 5.224338 3.954003 3.646438 2.241548 15 Cl 4.992206 5.222738 3.948010 3.647903 6.220430 16 Cl 3.626215 4.568903 5.329533 4.536308 6.357403 17 Cl 4.973834 3.640102 3.978738 5.234074 6.228037 11 12 13 14 15 11 P 0.000000 12 Cl 6.357285 0.000000 13 Cl 6.227079 3.419590 0.000000 14 Cl 6.221493 3.419399 3.411883 0.000000 15 Cl 2.241454 7.848399 7.691333 6.888600 0.000000 16 Cl 2.240434 7.240496 7.856643 7.844487 3.418727 17 Cl 2.241553 7.852531 6.905386 7.698101 3.411726 16 17 16 Cl 0.000000 17 Cl 3.420388 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 0.057583 -0.002775 2 8 0 -0.000651 3.289100 -0.069415 3 8 0 0.001901 0.027969 -3.235661 4 8 0 -0.000588 -3.174965 0.061937 5 8 0 -0.000971 0.157814 3.228678 6 6 0 -0.000241 2.117203 -0.044909 7 6 0 0.001130 0.031092 -2.063125 8 6 0 -0.000212 -2.001933 0.038632 9 6 0 -0.000731 0.114019 2.056871 10 15 0 2.444351 0.002163 0.000083 11 15 0 -2.444317 0.002219 -0.000717 12 17 0 3.620212 1.909123 -0.017145 13 17 0 3.452379 -1.067304 -1.692348 14 17 0 3.444675 -1.031303 1.719337 15 17 0 -3.443916 -1.040749 1.713090 16 17 0 -3.620274 1.909218 -0.005713 17 17 0 -3.452998 -1.058151 -1.698579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991637 0.1332250 0.1331281 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0043201400 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576029018 A.U. after 19 cycles Convg = 0.2105D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12108. 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 -0.000002767 0.000120026 0.000052559 2 8 0.000007046 0.000065527 0.000075455 3 8 -0.000000309 0.000236049 0.000004421 4 8 0.000005929 -0.000082305 -0.000101284 5 8 -0.000007186 0.000021219 0.000185032 6 6 -0.000001824 -0.000076859 -0.000080811 7 6 -0.000010508 -0.000298483 -0.000038238 8 6 -0.000003762 0.000104499 0.000115340 9 6 0.000012169 -0.000056937 -0.000238183 10 15 0.000009304 -0.000014895 0.000019693 11 15 -0.000010360 -0.000000171 0.000000259 12 17 -0.000014049 0.000004412 0.000007142 13 17 0.000000927 -0.000029792 0.000016888 14 17 0.000004227 0.000020778 -0.000025021 15 17 -0.000005889 -0.000011721 -0.000026019 16 17 0.000016861 0.000020544 -0.000014038 17 17 0.000000191 -0.000021892 0.000046804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298483 RMS 0.000080436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260450 RMS 0.000053570 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 2 3 4 5 7 6 8 9 Trust test= 1.21D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00045 0.00214 0.02516 0.03064 0.03363 Eigenvalues --- 0.03509 0.04484 0.06424 0.09495 0.10153 Eigenvalues --- 0.10186 0.10459 0.11353 0.11463 0.11469 Eigenvalues --- 0.11473 0.11798 0.12061 0.13704 0.13712 Eigenvalues --- 0.13785 0.18250 0.19861 0.20644 0.21222 Eigenvalues --- 0.24974 0.24981 0.24986 0.24988 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.27051 Eigenvalues --- 0.27907 1.08962 1.09042 1.09744 1.22128 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=-8.60594349D-07. Quartic linear search produced a step of 0.16695. Iteration 1 RMS(Cart)= 0.00131019 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89293 -0.00001 0.00000 -0.00009 -0.00009 3.89284 R2 3.89382 -0.00003 0.00008 -0.00016 -0.00008 3.89374 R3 3.89271 -0.00003 0.00015 -0.00015 0.00000 3.89271 R4 3.89363 -0.00001 0.00005 -0.00003 0.00001 3.89364 R5 4.62030 0.00000 -0.00019 0.00008 -0.00011 4.62019 R6 4.62032 0.00000 -0.00020 0.00007 -0.00013 4.62019 R7 2.21505 0.00010 -0.00005 0.00009 0.00004 2.21508 R8 2.21578 0.00018 -0.00008 0.00014 0.00006 2.21584 R9 2.21715 0.00013 -0.00008 0.00009 0.00001 2.21716 R10 2.21594 0.00011 -0.00006 0.00009 0.00003 2.21597 R11 4.23376 0.00000 0.00007 -0.00013 -0.00006 4.23370 R12 4.23577 -0.00002 0.00003 -0.00013 -0.00010 4.23567 R13 4.23591 -0.00002 0.00007 -0.00010 -0.00003 4.23588 R14 4.23573 0.00001 0.00008 0.00006 0.00013 4.23587 R15 4.23381 -0.00001 0.00007 -0.00016 -0.00009 4.23372 R16 4.23592 -0.00005 0.00003 -0.00028 -0.00025 4.23567 A1 1.56320 -0.00001 -0.00030 -0.00023 -0.00053 1.56267 A2 1.56386 -0.00001 -0.00027 -0.00023 -0.00050 1.56335 A3 1.59361 -0.00004 0.00015 -0.00004 0.00011 1.59372 A4 1.59333 -0.00002 0.00022 0.00006 0.00028 1.59361 A5 1.57804 0.00001 0.00030 0.00018 0.00048 1.57852 A6 1.57114 0.00004 -0.00003 0.00018 0.00014 1.57128 A7 1.57188 0.00000 0.00009 0.00004 0.00013 1.57201 A8 1.57809 0.00002 0.00027 0.00028 0.00055 1.57864 A9 1.54822 0.00002 -0.00023 -0.00005 -0.00028 1.54795 A10 1.54802 0.00003 -0.00014 0.00003 -0.00012 1.54791 A11 1.57061 -0.00003 0.00010 -0.00011 -0.00001 1.57061 A12 1.57021 -0.00001 -0.00012 -0.00009 -0.00021 1.57000 A13 2.10065 -0.00005 0.00050 0.00000 0.00050 2.10115 A14 2.04827 0.00003 -0.00002 0.00005 0.00003 2.04829 A15 2.04597 0.00004 -0.00027 -0.00010 -0.00037 2.04560 A16 1.73582 0.00001 -0.00026 0.00013 -0.00013 1.73569 A17 1.73565 0.00002 -0.00019 0.00011 -0.00007 1.73558 A18 1.72992 -0.00006 0.00019 -0.00020 -0.00001 1.72990 A19 2.04544 0.00001 -0.00023 -0.00003 -0.00026 2.04519 A20 2.10072 -0.00005 0.00040 -0.00007 0.00033 2.10105 A21 2.04874 0.00006 0.00003 0.00005 0.00008 2.04881 A22 1.73522 0.00004 -0.00034 0.00032 -0.00002 1.73520 A23 1.72981 -0.00005 0.00012 -0.00014 -0.00002 1.72980 A24 1.73632 -0.00002 -0.00003 -0.00013 -0.00016 1.73616 A25 3.14182 -0.00002 -0.00008 -0.00008 -0.00016 3.14165 A26 3.14166 0.00001 0.00000 0.00004 0.00003 3.14169 A27 3.14139 0.00001 0.00005 0.00007 0.00011 3.14150 A28 3.14194 -0.00001 -0.00006 -0.00006 -0.00012 3.14182 A29 3.14183 -0.00001 -0.00008 -0.00008 -0.00016 3.14167 A30 3.14177 -0.00001 -0.00005 -0.00006 -0.00011 3.14166 A31 3.14268 0.00004 0.00004 0.00021 0.00024 3.14292 A32 3.14099 0.00000 0.00000 -0.00002 -0.00001 3.14098 A33 3.15493 0.00026 0.00068 0.00125 0.00193 3.15686 A34 3.14129 0.00000 -0.00005 -0.00003 -0.00008 3.14121 A35 3.15461 0.00026 0.00069 0.00127 0.00195 3.15657 D1 0.01084 -0.00001 0.00012 -0.00007 0.00005 0.01089 D2 -2.10378 -0.00001 0.00006 -0.00032 -0.00026 -2.10404 D3 2.12291 0.00001 0.00004 0.00000 0.00005 2.12296 D4 1.57404 -0.00001 -0.00018 -0.00030 -0.00048 1.57356 D5 -0.54057 -0.00002 -0.00024 -0.00055 -0.00079 -0.54136 D6 -2.59707 0.00000 -0.00026 -0.00022 -0.00048 -2.59755 D7 -3.13111 -0.00001 0.00013 -0.00013 0.00000 -3.13111 D8 1.03747 -0.00001 0.00006 -0.00037 -0.00031 1.03715 D9 -1.01903 0.00001 0.00005 -0.00005 0.00000 -1.01903 D10 -1.55301 0.00001 0.00039 0.00016 0.00055 -1.55246 D11 2.61556 0.00000 0.00033 -0.00009 0.00024 2.61580 D12 0.55906 0.00002 0.00031 0.00024 0.00055 0.55961 D13 -2.12659 0.00001 0.00024 -0.00054 -0.00030 -2.12689 D14 -0.00662 0.00001 -0.00006 -0.00025 -0.00032 -0.00693 D15 2.11997 0.00000 0.00040 -0.00036 0.00003 2.12001 D16 2.03143 0.00000 0.00008 -0.00088 -0.00080 2.03062 D17 -2.13178 0.00000 -0.00023 -0.00059 -0.00082 -2.13260 D18 -0.00519 -0.00001 0.00023 -0.00070 -0.00047 -0.00566 D19 -0.00538 0.00000 0.00021 -0.00055 -0.00034 -0.00572 D20 2.11459 0.00000 -0.00009 -0.00026 -0.00035 2.11424 D21 -2.04201 -0.00001 0.00037 -0.00037 0.00000 -2.04201 D22 -2.12834 -0.00001 0.00017 -0.00056 -0.00039 -2.12873 D23 -0.01736 0.00001 -0.00018 -0.00017 -0.00036 -0.01772 D24 2.09854 0.00000 0.00018 -0.00039 -0.00021 2.09833 D25 2.59162 0.00000 0.00047 -0.00033 0.00014 2.59176 D26 -1.58058 0.00002 0.00011 0.00006 0.00017 -1.58042 D27 0.53532 0.00001 0.00047 -0.00015 0.00032 0.53563 D28 1.01360 -0.00001 0.00017 -0.00051 -0.00034 1.01326 D29 3.12458 0.00002 -0.00019 -0.00012 -0.00031 3.12427 D30 -1.04270 0.00000 0.00017 -0.00033 -0.00016 -1.04286 D31 -0.56450 -0.00002 -0.00010 -0.00079 -0.00089 -0.56539 D32 1.54648 0.00000 -0.00046 -0.00041 -0.00087 1.54561 D33 -2.62081 -0.00001 -0.00010 -0.00062 -0.00072 -2.62152 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004605 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-5.762517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000075 0.030100 0.036204 2 8 0 0.007205 2.124485 2.498003 3 8 0 0.026500 2.518463 -2.027684 4 8 0 -0.007477 -2.063283 -2.427798 5 8 0 -0.025818 -2.408127 2.159119 6 6 0 0.004662 1.364677 1.605438 7 6 0 0.016816 1.610420 -1.285868 8 6 0 -0.004669 -1.303803 -1.533511 9 6 0 -0.016461 -1.529409 1.382686 10 15 0 2.444113 -0.025386 0.002665 11 15 0 -2.444244 0.010679 -0.013336 12 17 0 3.625405 1.184171 1.472638 13 17 0 3.462766 0.601858 -1.892822 14 17 0 3.427947 -2.018615 0.291756 15 17 0 -3.458170 -1.969928 0.257918 16 17 0 -3.617069 1.227495 1.457439 17 17 0 -3.442307 0.663337 -1.911196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232175 0.000000 3 O 3.232999 4.542844 0.000000 4 O 3.233204 6.465379 4.599309 0.000000 5 O 3.233015 4.545382 6.465551 4.599898 0.000000 6 C 2.060003 1.172172 3.811991 5.293207 3.813337 7 C 2.060478 3.818643 1.172573 3.847166 5.293248 8 C 2.059933 5.292108 3.854205 1.173271 3.854283 9 C 2.060426 3.820397 5.293179 3.847712 1.172638 10 P 2.444898 4.097216 4.054422 4.008799 4.053185 11 P 2.444897 4.096901 4.056002 4.008587 4.052032 12 Cl 4.066724 3.876459 5.194680 6.241569 5.167910 13 Cl 4.004782 5.791255 3.936939 4.408147 6.135833 14 Cl 4.001606 5.808122 6.126559 4.381793 3.945536 15 Cl 4.001090 5.813005 6.124750 4.373678 3.948117 16 Cl 4.066619 3.875916 5.204640 6.241269 5.158215 17 Cl 4.005415 5.785768 3.935439 4.415811 6.137895 6 7 8 9 10 6 C 0.000000 7 C 2.901756 0.000000 8 C 4.119936 2.924806 0.000000 9 C 2.902722 4.120779 2.924935 0.000000 10 P 3.232967 3.198117 3.160811 3.197025 0.000000 11 P 3.232782 3.199270 3.160747 3.196072 4.888516 12 Cl 3.627671 4.562122 5.329577 4.542554 2.240379 13 Cl 4.977770 3.641450 3.972878 5.232234 2.241419 14 Cl 4.989118 5.224424 3.952899 3.646011 2.241532 15 Cl 4.992656 5.222806 3.947101 3.647536 6.219594 16 Cl 3.627349 4.569189 5.329417 4.535470 6.357988 17 Cl 4.973951 3.640540 3.978648 5.233948 6.227933 11 12 13 14 15 11 P 0.000000 12 Cl 6.358131 0.000000 13 Cl 6.226935 3.419336 0.000000 14 Cl 6.220429 3.419256 3.411814 0.000000 15 Cl 2.241524 7.848625 7.690196 6.886372 0.000000 16 Cl 2.240388 7.242620 7.857464 7.843997 3.418716 17 Cl 2.241420 7.853289 6.905371 7.697159 3.411655 16 17 16 Cl 0.000000 17 Cl 3.420017 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 0.057832 0.002558 2 8 0 0.000244 3.289793 0.039708 3 8 0 -0.001879 0.061172 3.235555 4 8 0 0.000181 -3.175184 -0.032417 5 8 0 0.001512 0.131934 -3.229608 6 6 0 0.000108 2.117703 0.025889 7 6 0 -0.001119 0.051240 2.063025 8 6 0 0.000044 -2.001979 -0.019949 9 6 0 0.000976 0.096499 -2.057505 10 15 0 -2.444263 0.001940 -0.000120 11 15 0 2.444253 0.001952 0.000731 12 17 0 -3.621409 1.908147 -0.000552 13 17 0 -3.452345 -1.052627 1.701532 14 17 0 -3.443416 -1.047611 -1.710267 15 17 0 3.442945 -1.057637 -1.703475 16 17 0 3.621201 1.908246 -0.012504 17 17 0 3.453016 -1.042625 1.708133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991751 0.1332270 0.1331303 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0078386706 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030082 A.U. after 19 cycles Convg = 0.1673D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. 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 -0.000000115 0.000095519 0.000042342 2 8 0.000002366 0.000049158 0.000055101 3 8 -0.000001008 0.000162109 -0.000000749 4 8 0.000002987 -0.000067167 -0.000081592 5 8 -0.000002787 0.000008513 0.000128824 6 6 0.000000131 -0.000055752 -0.000056830 7 6 -0.000008828 -0.000205410 -0.000023641 8 6 -0.000003398 0.000082958 0.000087726 9 6 0.000010782 -0.000031125 -0.000163078 10 15 0.000023160 -0.000028760 0.000016570 11 15 -0.000024500 -0.000019486 0.000005304 12 17 -0.000026252 0.000013259 0.000016655 13 17 -0.000001096 -0.000024527 0.000003064 14 17 0.000010788 0.000012894 -0.000023681 15 17 -0.000003169 -0.000003741 -0.000025052 16 17 0.000024797 0.000026723 -0.000000099 17 17 -0.000003858 -0.000015163 0.000019135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205410 RMS 0.000057698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173508 RMS 0.000041171 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 2 3 4 5 7 6 8 9 10 Trust test= 1.85D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00045 0.00210 0.02457 0.03073 0.03208 Eigenvalues --- 0.03512 0.03857 0.06421 0.09408 0.10080 Eigenvalues --- 0.10185 0.10227 0.10650 0.11462 0.11466 Eigenvalues --- 0.11472 0.11489 0.11914 0.13668 0.13705 Eigenvalues --- 0.13716 0.16586 0.18883 0.20535 0.21113 Eigenvalues --- 0.24919 0.24980 0.24986 0.24988 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25551 Eigenvalues --- 0.27299 1.08959 1.09061 1.09660 1.16255 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=-3.28926343D-06. Quartic linear search produced a step of 0.30646. Iteration 1 RMS(Cart)= 0.01152691 RMS(Int)= 0.00005690 Iteration 2 RMS(Cart)= 0.00006372 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.00001 -0.00003 -0.00013 -0.00016 3.89268 R2 3.89374 -0.00002 -0.00003 -0.00030 -0.00032 3.89341 R3 3.89271 -0.00001 0.00000 -0.00031 -0.00031 3.89240 R4 3.89364 -0.00001 0.00000 -0.00013 -0.00013 3.89351 R5 4.62019 0.00001 -0.00003 0.00008 0.00004 4.62023 R6 4.62019 0.00001 -0.00004 0.00007 0.00003 4.62021 R7 2.21508 0.00007 0.00001 0.00007 0.00008 2.21516 R8 2.21584 0.00013 0.00002 0.00018 0.00020 2.21604 R9 2.21716 0.00011 0.00000 0.00012 0.00013 2.21729 R10 2.21597 0.00008 0.00001 0.00005 0.00006 2.21602 R11 4.23370 0.00000 -0.00002 -0.00005 -0.00007 4.23364 R12 4.23567 -0.00001 -0.00003 -0.00016 -0.00020 4.23547 R13 4.23588 -0.00001 -0.00001 -0.00003 -0.00004 4.23584 R14 4.23587 0.00000 0.00004 0.00005 0.00010 4.23596 R15 4.23372 0.00000 -0.00003 -0.00006 -0.00009 4.23363 R16 4.23567 -0.00002 -0.00008 -0.00025 -0.00032 4.23535 A1 1.56267 -0.00001 -0.00016 0.00018 0.00002 1.56269 A2 1.56335 -0.00001 -0.00015 0.00005 -0.00010 1.56325 A3 1.59372 -0.00004 0.00003 -0.00034 -0.00031 1.59342 A4 1.59361 -0.00003 0.00009 -0.00032 -0.00023 1.59337 A5 1.57852 0.00000 0.00015 -0.00020 -0.00005 1.57847 A6 1.57128 0.00003 0.00004 0.00015 0.00019 1.57147 A7 1.57201 -0.00001 0.00004 -0.00012 -0.00009 1.57192 A8 1.57864 0.00001 0.00017 -0.00003 0.00014 1.57878 A9 1.54795 0.00003 -0.00008 0.00037 0.00028 1.54823 A10 1.54791 0.00003 -0.00004 0.00029 0.00026 1.54816 A11 1.57061 -0.00003 0.00000 -0.00017 -0.00017 1.57044 A12 1.57000 0.00000 -0.00006 0.00012 0.00006 1.57006 A13 2.10115 -0.00009 0.00015 -0.00094 -0.00079 2.10035 A14 2.04829 0.00002 0.00001 -0.00008 -0.00008 2.04822 A15 2.04560 0.00006 -0.00011 0.00098 0.00087 2.04648 A16 1.73569 0.00005 -0.00004 0.00000 -0.00004 1.73565 A17 1.73558 0.00003 -0.00002 0.00027 0.00025 1.73583 A18 1.72990 -0.00006 0.00000 -0.00019 -0.00019 1.72972 A19 2.04519 0.00002 -0.00008 0.00058 0.00050 2.04569 A20 2.10105 -0.00008 0.00010 -0.00074 -0.00064 2.10041 A21 2.04881 0.00004 0.00002 0.00010 0.00012 2.04894 A22 1.73520 0.00005 -0.00001 0.00035 0.00035 1.73555 A23 1.72980 -0.00005 0.00000 -0.00018 -0.00018 1.72961 A24 1.73616 0.00002 -0.00005 -0.00007 -0.00012 1.73603 A25 3.14165 0.00000 -0.00005 0.00002 -0.00003 3.14163 A26 3.14169 0.00001 0.00001 0.00005 0.00006 3.14176 A27 3.14150 0.00001 0.00003 0.00001 0.00004 3.14154 A28 3.14182 0.00000 -0.00004 0.00003 0.00000 3.14181 A29 3.14167 0.00000 -0.00005 0.00003 -0.00002 3.14165 A30 3.14166 0.00000 -0.00003 0.00001 -0.00003 3.14163 A31 3.14292 0.00003 0.00007 0.00004 0.00011 3.14303 A32 3.14098 0.00000 0.00000 0.00001 0.00000 3.14098 A33 3.15686 0.00017 0.00059 0.00051 0.00110 3.15796 A34 3.14121 0.00000 -0.00002 0.00005 0.00002 3.14123 A35 3.15657 0.00017 0.00060 0.00054 0.00114 3.15770 D1 0.01089 -0.00001 0.00001 -0.00907 -0.00905 0.00183 D2 -2.10404 -0.00001 -0.00008 -0.00807 -0.00815 -2.11219 D3 2.12296 0.00001 0.00001 -0.00858 -0.00857 2.11439 D4 1.57356 -0.00001 -0.00015 -0.00888 -0.00903 1.56453 D5 -0.54136 -0.00001 -0.00024 -0.00789 -0.00813 -0.54949 D6 -2.59755 0.00000 -0.00015 -0.00840 -0.00855 -2.60609 D7 -3.13111 -0.00001 0.00000 -0.00909 -0.00909 -3.14019 D8 1.03715 -0.00001 -0.00010 -0.00810 -0.00819 1.02896 D9 -1.01903 0.00001 0.00000 -0.00861 -0.00861 -1.02764 D10 -1.55246 0.00000 0.00017 -0.00911 -0.00894 -1.56141 D11 2.61580 0.00000 0.00007 -0.00812 -0.00805 2.60775 D12 0.55961 0.00002 0.00017 -0.00863 -0.00846 0.55115 D13 -2.12689 0.00001 -0.00009 0.00780 0.00771 -2.11918 D14 -0.00693 0.00001 -0.00010 0.00841 0.00832 0.00139 D15 2.12001 0.00000 0.00001 0.00722 0.00723 2.12724 D16 2.03062 0.00001 -0.00025 0.00910 0.00885 2.03947 D17 -2.13260 0.00001 -0.00025 0.00971 0.00946 -2.12314 D18 -0.00566 0.00000 -0.00014 0.00852 0.00837 0.00271 D19 -0.00572 0.00000 -0.00010 0.00834 0.00823 0.00251 D20 2.11424 0.00000 -0.00011 0.00895 0.00884 2.12308 D21 -2.04201 -0.00001 0.00000 0.00776 0.00775 -2.03425 D22 -2.12873 -0.00001 -0.00012 0.01697 0.01685 -2.11188 D23 -0.01772 0.00001 -0.00011 0.01736 0.01726 -0.00047 D24 2.09833 0.00000 -0.00006 0.01664 0.01657 2.11490 D25 2.59176 -0.00001 0.00004 0.01679 0.01683 2.60859 D26 -1.58042 0.00002 0.00005 0.01719 0.01724 -1.56318 D27 0.53563 0.00001 0.00010 0.01646 0.01656 0.55219 D28 1.01326 -0.00001 -0.00010 0.01699 0.01688 1.03015 D29 3.12427 0.00001 -0.00010 0.01739 0.01729 3.14156 D30 -1.04286 0.00000 -0.00005 0.01666 0.01661 -1.02626 D31 -0.56539 -0.00002 -0.00027 0.01702 0.01674 -0.54865 D32 1.54561 0.00000 -0.00027 0.01742 0.01715 1.56276 D33 -2.62152 -0.00001 -0.00022 0.01669 0.01647 -2.60505 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.048998 0.001800 NO RMS Displacement 0.011527 0.001200 NO Predicted change in Energy=-6.584373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000067 0.029532 0.035663 2 8 0 0.007305 2.114930 2.505024 3 8 0 0.026221 2.525914 -2.018403 4 8 0 -0.007432 -2.054748 -2.435919 5 8 0 -0.025709 -2.415470 2.150706 6 6 0 0.004704 1.358346 1.609670 7 6 0 0.016675 1.614491 -1.280579 8 6 0 -0.004675 -1.298497 -1.538813 9 6 0 -0.016387 -1.534667 1.376592 10 15 0 2.444143 -0.025633 0.002657 11 15 0 -2.444278 0.010733 -0.013498 12 17 0 3.623521 1.192705 1.466852 13 17 0 3.462697 0.593231 -1.895513 14 17 0 3.430086 -2.016353 0.301521 15 17 0 -3.460250 -1.965133 0.283846 16 17 0 -3.615132 1.248537 1.441175 17 17 0 -3.442283 0.639217 -1.919330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232132 0.000000 3 O 3.232924 4.542099 0.000000 4 O 3.233110 6.465241 4.599774 0.000000 5 O 3.232972 4.544354 6.465404 4.600823 0.000000 6 C 2.059919 1.172213 3.811378 5.293029 3.812523 7 C 2.060306 3.818548 1.172676 3.846909 5.293023 8 C 2.059771 5.291903 3.854489 1.173338 3.854947 9 C 2.060359 3.820141 5.293026 3.847831 1.172669 10 P 2.444921 4.096587 4.054803 4.009262 4.052851 11 P 2.444912 4.096444 4.055755 4.009059 4.052125 12 Cl 4.065795 3.873669 5.183147 6.241906 5.177206 13 Cl 4.004622 5.798278 3.944583 4.398366 6.131324 14 Cl 4.002669 5.799858 6.131928 4.394494 3.939708 15 Cl 4.001759 5.796937 6.133949 4.396260 3.934976 16 Cl 4.065846 3.873559 5.182647 6.241718 5.178062 17 Cl 4.005432 5.801060 3.949679 4.395738 6.129378 6 7 8 9 10 6 C 0.000000 7 C 2.901602 0.000000 8 C 4.119690 2.924489 0.000000 9 C 2.902463 4.120539 2.924978 0.000000 10 P 3.232453 3.198328 3.161175 3.196731 0.000000 11 P 3.232375 3.199034 3.161065 3.196133 4.888583 12 Cl 3.625420 4.553637 5.329532 4.549245 2.240344 13 Cl 4.982913 3.646393 3.965922 5.228637 2.241315 14 Cl 4.983281 5.228522 3.962288 3.642248 2.241511 15 Cl 4.980886 5.229736 3.963267 3.638624 6.221140 16 Cl 3.625418 4.553228 5.329456 4.549874 6.356701 17 Cl 4.985249 3.650144 3.964426 5.227393 6.227847 11 12 13 14 15 11 P 0.000000 12 Cl 6.356624 0.000000 13 Cl 6.226848 3.419171 0.000000 14 Cl 6.222256 3.419571 3.411444 0.000000 15 Cl 2.241575 7.845460 7.695584 6.890549 0.000000 16 Cl 2.240341 7.238913 7.852297 7.848147 3.419221 17 Cl 2.241250 7.854817 6.905174 7.695043 3.411296 16 17 16 Cl 0.000000 17 Cl 3.419670 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 0.000001 0.057014 0.000901 2 8 0 0.000049 3.288563 -0.060452 3 8 0 -0.001435 0.159799 3.232190 4 8 0 0.000230 -3.175469 0.064556 5 8 0 0.001239 0.033949 -3.231988 6 6 0 0.000005 2.116555 -0.038544 7 6 0 -0.000875 0.113170 2.060441 8 6 0 0.000110 -2.002362 0.041244 9 6 0 0.000795 0.033106 -2.059319 10 15 0 -2.444294 0.001681 -0.000281 11 15 0 2.444289 0.001801 0.000687 12 17 0 -3.619447 1.908633 -0.041430 13 17 0 -3.452254 -1.014378 1.724577 14 17 0 -3.445640 -1.084389 -1.686142 15 17 0 3.444907 -1.080414 -1.688169 16 17 0 3.619465 1.908800 -0.037352 17 17 0 3.452919 -1.018507 1.722557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991883 0.1332298 0.1331275 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0189019301 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12108. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.576029540 A.U. after 14 cycles Convg = 0.3617D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12108. 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 0.000000706 0.000026357 -0.000007852 2 8 0.000000706 -0.000016190 -0.000003718 3 8 -0.000003881 0.000033813 0.000043233 4 8 0.000001470 0.000002482 0.000010605 5 8 0.000002741 0.000071360 0.000025110 6 6 0.000000592 0.000036717 0.000019325 7 6 -0.000014275 -0.000026433 -0.000073220 8 6 -0.000000812 -0.000021810 -0.000036200 9 6 0.000014614 -0.000089201 -0.000000725 10 15 0.000016509 -0.000022483 0.000034532 11 15 -0.000017303 -0.000072083 0.000067035 12 17 -0.000001488 0.000012108 0.000014090 13 17 -0.000016698 -0.000008679 -0.000019192 14 17 0.000012939 0.000015206 -0.000020262 15 17 -0.000029064 0.000013160 -0.000033790 16 17 0.000001295 0.000030828 -0.000004778 17 17 0.000031952 0.000014849 -0.000014192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089201 RMS 0.000030121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114008 RMS 0.000034410 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 2 3 4 5 7 6 8 9 11 10 Trust test=-8.24D-01 RLast= 7.02D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.79965. Iteration 1 RMS(Cart)= 0.00921709 RMS(Int)= 0.00003638 Iteration 2 RMS(Cart)= 0.00004075 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89268 0.00003 0.00013 0.00000 0.00013 3.89281 R2 3.89341 0.00002 0.00026 0.00000 0.00026 3.89367 R3 3.89240 0.00003 0.00025 0.00000 0.00025 3.89265 R4 3.89351 0.00003 0.00010 0.00000 0.00010 3.89362 R5 4.62023 0.00001 -0.00003 0.00000 -0.00003 4.62020 R6 4.62021 0.00001 -0.00002 0.00000 -0.00002 4.62019 R7 2.21516 -0.00001 -0.00006 0.00000 -0.00006 2.21510 R8 2.21604 0.00000 -0.00016 0.00000 -0.00016 2.21588 R9 2.21729 -0.00001 -0.00010 0.00000 -0.00010 2.21719 R10 2.21602 -0.00004 -0.00005 0.00000 -0.00005 2.21598 R11 4.23364 0.00002 0.00005 0.00000 0.00005 4.23369 R12 4.23547 0.00001 0.00016 0.00000 0.00016 4.23563 R13 4.23584 -0.00001 0.00003 0.00000 0.00003 4.23587 R14 4.23596 0.00000 -0.00008 0.00000 -0.00008 4.23589 R15 4.23363 0.00001 0.00007 0.00000 0.00007 4.23370 R16 4.23535 0.00000 0.00026 0.00000 0.00026 4.23561 A1 1.56269 -0.00001 -0.00001 0.00000 -0.00001 1.56267 A2 1.56325 -0.00002 0.00008 0.00000 0.00008 1.56333 A3 1.59342 -0.00001 0.00024 0.00000 0.00024 1.59366 A4 1.59337 -0.00001 0.00019 0.00000 0.00019 1.59356 A5 1.57847 0.00001 0.00004 0.00000 0.00004 1.57851 A6 1.57147 0.00001 -0.00015 0.00000 -0.00015 1.57132 A7 1.57192 -0.00007 0.00007 0.00000 0.00007 1.57199 A8 1.57878 0.00002 -0.00011 0.00000 -0.00011 1.57867 A9 1.54823 0.00001 -0.00023 0.00000 -0.00023 1.54800 A10 1.54816 0.00001 -0.00021 0.00000 -0.00021 1.54796 A11 1.57044 -0.00001 0.00014 0.00000 0.00014 1.57057 A12 1.57006 0.00007 -0.00005 0.00000 -0.00005 1.57001 A13 2.10035 -0.00002 0.00063 0.00000 0.00063 2.10099 A14 2.04822 -0.00006 0.00006 0.00000 0.00006 2.04828 A15 2.04648 0.00006 -0.00070 0.00000 -0.00070 2.04578 A16 1.73565 0.00006 0.00003 0.00000 0.00003 1.73568 A17 1.73583 -0.00002 -0.00020 0.00000 -0.00020 1.73563 A18 1.72972 -0.00001 0.00015 0.00000 0.00015 1.72987 A19 2.04569 0.00011 -0.00040 0.00000 -0.00040 2.04529 A20 2.10041 -0.00002 0.00051 0.00000 0.00051 2.10092 A21 2.04894 -0.00011 -0.00010 0.00000 -0.00010 2.04884 A22 1.73555 -0.00004 -0.00028 0.00000 -0.00028 1.73527 A23 1.72961 -0.00001 0.00015 0.00000 0.00015 1.72976 A24 1.73603 0.00007 0.00010 0.00000 0.00010 1.73613 A25 3.14163 0.00000 0.00002 0.00000 0.00002 3.14165 A26 3.14176 0.00001 -0.00005 0.00000 -0.00005 3.14171 A27 3.14154 0.00000 -0.00003 0.00000 -0.00003 3.14151 A28 3.14181 0.00001 0.00000 0.00000 0.00000 3.14182 A29 3.14165 0.00000 0.00002 0.00000 0.00002 3.14167 A30 3.14163 0.00000 0.00002 0.00000 0.00002 3.14165 A31 3.14303 -0.00006 -0.00009 0.00000 -0.00009 3.14294 A32 3.14098 0.00002 0.00000 0.00000 0.00000 3.14098 A33 3.15796 0.00009 -0.00088 0.00000 -0.00088 3.15708 A34 3.14123 0.00001 -0.00002 0.00000 -0.00002 3.14121 A35 3.15770 0.00011 -0.00091 0.00000 -0.00091 3.15679 D1 0.00183 0.00000 0.00724 0.00000 0.00724 0.00907 D2 -2.11219 -0.00001 0.00652 0.00000 0.00652 -2.10567 D3 2.11439 0.00001 0.00685 0.00000 0.00685 2.12124 D4 1.56453 -0.00001 0.00722 0.00000 0.00722 1.57175 D5 -0.54949 -0.00001 0.00650 0.00000 0.00650 -0.54299 D6 -2.60609 0.00000 0.00683 0.00000 0.00683 -2.59926 D7 -3.14019 0.00000 0.00727 0.00000 0.00727 -3.13293 D8 1.02896 -0.00001 0.00655 0.00000 0.00655 1.03551 D9 -1.02764 0.00001 0.00688 0.00000 0.00688 -1.02076 D10 -1.56141 0.00002 0.00715 0.00000 0.00715 -1.55425 D11 2.60775 0.00001 0.00643 0.00000 0.00643 2.61419 D12 0.55115 0.00003 0.00676 0.00000 0.00676 0.55792 D13 -2.11918 -0.00004 -0.00617 0.00000 -0.00617 -2.12535 D14 0.00139 0.00002 -0.00665 0.00000 -0.00665 -0.00526 D15 2.12724 -0.00004 -0.00578 0.00000 -0.00578 2.12146 D16 2.03947 -0.00002 -0.00708 0.00000 -0.00708 2.03240 D17 -2.12314 0.00004 -0.00756 0.00000 -0.00756 -2.13071 D18 0.00271 -0.00001 -0.00669 0.00000 -0.00669 -0.00398 D19 0.00251 -0.00001 -0.00658 0.00000 -0.00658 -0.00407 D20 2.12308 0.00005 -0.00707 0.00000 -0.00707 2.11601 D21 -2.03425 -0.00001 -0.00620 0.00000 -0.00620 -2.04046 D22 -2.11188 -0.00002 -0.01347 0.00000 -0.01347 -2.12535 D23 -0.00047 0.00002 -0.01380 0.00000 -0.01380 -0.01427 D24 2.11490 -0.00001 -0.01325 0.00000 -0.01325 2.10165 D25 2.60859 -0.00001 -0.01346 0.00000 -0.01346 2.59513 D26 -1.56318 0.00003 -0.01379 0.00000 -0.01379 -1.57696 D27 0.55219 0.00000 -0.01324 0.00000 -0.01324 0.53895 D28 1.03015 -0.00002 -0.01350 0.00000 -0.01350 1.01665 D29 3.14156 0.00002 -0.01383 0.00000 -0.01383 3.12774 D30 -1.02626 -0.00001 -0.01328 0.00000 -0.01328 -1.03954 D31 -0.54865 -0.00003 -0.01339 0.00000 -0.01339 -0.56204 D32 1.56276 0.00000 -0.01372 0.00000 -0.01372 1.54905 D33 -2.60505 -0.00002 -0.01317 0.00000 -0.01317 -2.61822 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.039171 0.001800 NO RMS Displacement 0.009217 0.001200 NO Predicted change in Energy=-5.163776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000073 0.029986 0.036095 2 8 0 0.007225 2.122572 2.499412 3 8 0 0.026444 2.519959 -2.025827 4 8 0 -0.007468 -2.061575 -2.429428 5 8 0 -0.025796 -2.409600 2.157435 6 6 0 0.004671 1.363410 1.606287 7 6 0 0.016788 1.611238 -1.284810 8 6 0 -0.004671 -1.302741 -1.534576 9 6 0 -0.016446 -1.530464 1.381466 10 15 0 2.444119 -0.025435 0.002663 11 15 0 -2.444250 0.010690 -0.013369 12 17 0 3.625027 1.185884 1.471483 13 17 0 3.462752 0.600130 -1.893364 14 17 0 3.428376 -2.018166 0.293714 15 17 0 -3.458587 -1.968995 0.263118 16 17 0 -3.616682 1.231728 1.454204 17 17 0 -3.442301 0.658513 -1.912851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232166 0.000000 3 O 3.232984 4.542695 0.000000 4 O 3.233185 6.465351 4.599402 0.000000 5 O 3.233007 4.545176 6.465522 4.600083 0.000000 6 C 2.059986 1.172180 3.811868 5.293172 3.813174 7 C 2.060443 3.818624 1.172593 3.847115 5.293203 8 C 2.059901 5.292067 3.854262 1.173285 3.854416 9 C 2.060413 3.820345 5.293148 3.847736 1.172645 10 P 2.444903 4.097090 4.054499 4.008892 4.053118 11 P 2.444900 4.096809 4.055953 4.008682 4.052051 12 Cl 4.066538 3.875889 5.192373 6.241644 5.169773 13 Cl 4.004750 5.792666 3.938465 4.406186 6.134935 14 Cl 4.001818 5.806470 6.127641 4.384337 3.944361 15 Cl 4.001224 5.809801 6.126616 4.378195 3.945456 16 Cl 4.066464 3.875405 5.200243 6.241383 5.162196 17 Cl 4.005418 5.788848 3.938266 4.411780 6.136208 6 7 8 9 10 6 C 0.000000 7 C 2.901725 0.000000 8 C 4.119887 2.924742 0.000000 9 C 2.902671 4.120731 2.924944 0.000000 10 P 3.232864 3.198159 3.160884 3.196966 0.000000 11 P 3.232700 3.199223 3.160810 3.196084 4.888529 12 Cl 3.627212 4.560424 5.329573 4.543895 2.240372 13 Cl 4.978803 3.642437 3.971482 5.231517 2.241398 14 Cl 4.987951 5.225250 3.954779 3.645251 2.241528 15 Cl 4.990309 5.224211 3.950334 3.645730 6.219904 16 Cl 3.626936 4.565997 5.329443 4.538358 6.357731 17 Cl 4.976226 3.642446 3.975791 5.232650 6.227915 11 12 13 14 15 11 P 0.000000 12 Cl 6.357830 0.000000 13 Cl 6.226918 3.419303 0.000000 14 Cl 6.220795 3.419319 3.411740 0.000000 15 Cl 2.241535 7.847994 7.691278 6.887206 0.000000 16 Cl 2.240379 7.241875 7.856431 7.844832 3.418817 17 Cl 2.241386 7.853595 6.905327 7.696735 3.411584 16 17 16 Cl 0.000000 17 Cl 3.419948 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 -0.000004 0.057672 0.002213 2 8 0 0.000205 3.289794 0.019115 3 8 0 -0.001790 0.081453 3.235110 4 8 0 0.000191 -3.175480 -0.012487 5 8 0 0.001458 0.111796 -3.230340 6 6 0 0.000087 2.117631 0.012640 7 6 0 -0.001070 0.063981 2.062647 8 6 0 0.000058 -2.002207 -0.007373 9 6 0 0.000940 0.083475 -2.058037 10 15 0 -2.444269 0.001889 -0.000153 11 15 0 2.444260 0.001922 0.000722 12 17 0 -3.621016 1.908313 -0.009042 13 17 0 -3.452327 -1.044734 1.706383 14 17 0 -3.443862 -1.055294 -1.705329 15 17 0 3.443339 -1.062488 -1.700263 16 17 0 3.620854 1.908380 -0.017783 17 17 0 3.452995 -1.037538 1.711216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991778 0.1332275 0.1331297 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0100195833 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030262 A.U. after 13 cycles Convg = 0.8762D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. 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 0.000000035 0.000081804 0.000032307 2 8 0.000002049 0.000035907 0.000043192 3 8 -0.000001621 0.000136412 0.000008242 4 8 0.000002685 -0.000053280 -0.000063313 5 8 -0.000001700 0.000021172 0.000108003 6 6 0.000000300 -0.000037111 -0.000041589 7 6 -0.000009907 -0.000169710 -0.000033898 8 6 -0.000003000 0.000061955 0.000063109 9 6 0.000011534 -0.000042838 -0.000130607 10 15 0.000021753 -0.000027458 0.000020372 11 15 -0.000022965 -0.000029887 0.000017974 12 17 -0.000021187 0.000013068 0.000016102 13 17 -0.000004324 -0.000021317 -0.000001397 14 17 0.000011182 0.000013323 -0.000022994 15 17 -0.000008200 -0.000000432 -0.000026865 16 17 0.000019839 0.000027546 -0.000001080 17 17 0.000003526 -0.000009151 0.000012442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169710 RMS 0.000047758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160808 RMS 0.000035783 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 2 3 4 5 7 6 8 9 11 10 12 Eigenvalues --- 0.00021 0.00157 0.02418 0.03029 0.03266 Eigenvalues --- 0.03408 0.03532 0.06420 0.09452 0.09994 Eigenvalues --- 0.10186 0.10452 0.10560 0.11448 0.11464 Eigenvalues --- 0.11472 0.11489 0.12022 0.13422 0.13705 Eigenvalues --- 0.13717 0.14296 0.19145 0.20723 0.21293 Eigenvalues --- 0.22170 0.24981 0.24986 0.24988 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25034 0.25161 Eigenvalues --- 0.29110 1.08949 1.09064 1.09583 1.21405 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=-1.25778020D-06. Quartic linear search produced a step of 0.51345. Iteration 1 RMS(Cart)= 0.00236467 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89281 0.00000 -0.00002 -0.00002 -0.00004 3.89277 R2 3.89367 -0.00001 -0.00003 -0.00007 -0.00011 3.89357 R3 3.89265 -0.00001 -0.00003 0.00005 0.00002 3.89267 R4 3.89362 0.00000 -0.00001 0.00007 0.00006 3.89367 R5 4.62020 0.00001 0.00000 0.00004 0.00004 4.62024 R6 4.62019 0.00001 0.00000 0.00004 0.00004 4.62023 R7 2.21510 0.00006 0.00001 0.00005 0.00006 2.21516 R8 2.21588 0.00010 0.00002 0.00009 0.00011 2.21599 R9 2.21719 0.00008 0.00001 0.00006 0.00008 2.21726 R10 2.21598 0.00006 0.00001 0.00006 0.00006 2.21604 R11 4.23369 0.00001 -0.00001 0.00006 0.00006 4.23375 R12 4.23563 -0.00001 -0.00002 0.00001 -0.00001 4.23562 R13 4.23587 -0.00001 0.00000 -0.00008 -0.00008 4.23579 R14 4.23589 0.00000 0.00001 0.00001 0.00002 4.23591 R15 4.23370 0.00000 -0.00001 0.00004 0.00003 4.23374 R16 4.23561 -0.00001 -0.00003 -0.00007 -0.00010 4.23550 A1 1.56267 -0.00001 0.00000 -0.00067 -0.00067 1.56200 A2 1.56333 -0.00001 -0.00001 -0.00066 -0.00067 1.56267 A3 1.59366 -0.00003 -0.00003 -0.00013 -0.00016 1.59350 A4 1.59356 -0.00002 -0.00002 0.00005 0.00003 1.59359 A5 1.57851 0.00000 -0.00001 0.00055 0.00054 1.57905 A6 1.57132 0.00003 0.00002 0.00025 0.00027 1.57158 A7 1.57199 -0.00002 -0.00001 -0.00002 -0.00003 1.57196 A8 1.57867 0.00001 0.00001 0.00078 0.00080 1.57946 A9 1.54800 0.00003 0.00003 -0.00003 0.00000 1.54800 A10 1.54796 0.00003 0.00003 0.00011 0.00014 1.54810 A11 1.57057 -0.00002 -0.00002 -0.00011 -0.00013 1.57045 A12 1.57001 0.00001 0.00001 -0.00006 -0.00005 1.56996 A13 2.10099 -0.00008 -0.00008 -0.00008 -0.00016 2.10082 A14 2.04828 0.00000 -0.00001 0.00005 0.00004 2.04832 A15 2.04578 0.00006 0.00009 0.00003 0.00012 2.04590 A16 1.73568 0.00005 0.00000 0.00019 0.00018 1.73587 A17 1.73563 0.00002 0.00003 0.00014 0.00016 1.73579 A18 1.72987 -0.00005 -0.00002 -0.00034 -0.00036 1.72951 A19 2.04529 0.00004 0.00005 0.00018 0.00023 2.04552 A20 2.10092 -0.00007 -0.00007 -0.00020 -0.00027 2.10065 A21 2.04884 0.00001 0.00001 0.00002 0.00003 2.04887 A22 1.73527 0.00003 0.00004 0.00047 0.00051 1.73578 A23 1.72976 -0.00004 -0.00002 -0.00025 -0.00026 1.72950 A24 1.73613 0.00003 -0.00001 -0.00023 -0.00024 1.73589 A25 3.14165 0.00000 0.00000 -0.00016 -0.00016 3.14149 A26 3.14171 0.00001 0.00001 0.00008 0.00008 3.14179 A27 3.14151 0.00001 0.00000 0.00013 0.00014 3.14165 A28 3.14182 0.00000 0.00000 -0.00010 -0.00010 3.14171 A29 3.14167 0.00000 0.00000 -0.00017 -0.00017 3.14150 A30 3.14165 0.00000 0.00000 -0.00011 -0.00011 3.14154 A31 3.14294 0.00001 0.00001 0.00019 0.00021 3.14315 A32 3.14098 0.00000 0.00000 -0.00001 -0.00001 3.14097 A33 3.15708 0.00016 0.00011 0.00265 0.00277 3.15984 A34 3.14121 0.00000 0.00000 -0.00010 -0.00010 3.14111 A35 3.15679 0.00016 0.00012 0.00268 0.00280 3.15959 D1 0.00907 0.00000 -0.00093 0.00265 0.00172 0.01079 D2 -2.10567 -0.00001 -0.00084 0.00240 0.00156 -2.10411 D3 2.12124 0.00001 -0.00088 0.00280 0.00192 2.12316 D4 1.57175 -0.00001 -0.00093 0.00198 0.00105 1.57281 D5 -0.54299 -0.00001 -0.00084 0.00173 0.00089 -0.54210 D6 -2.59926 0.00000 -0.00088 0.00214 0.00126 -2.59800 D7 -3.13293 -0.00001 -0.00093 0.00252 0.00159 -3.13134 D8 1.03551 -0.00001 -0.00084 0.00227 0.00143 1.03694 D9 -1.02076 0.00001 -0.00089 0.00268 0.00179 -1.01896 D10 -1.55425 0.00001 -0.00092 0.00331 0.00239 -1.55186 D11 2.61419 0.00001 -0.00083 0.00306 0.00223 2.61642 D12 0.55792 0.00002 -0.00087 0.00347 0.00259 0.56051 D13 -2.12535 0.00000 0.00079 -0.00204 -0.00124 -2.12659 D14 -0.00526 0.00001 0.00086 -0.00153 -0.00067 -0.00594 D15 2.12146 -0.00001 0.00074 -0.00190 -0.00115 2.12031 D16 2.03240 0.00000 0.00091 -0.00241 -0.00150 2.03090 D17 -2.13071 0.00001 0.00097 -0.00190 -0.00093 -2.13164 D18 -0.00398 -0.00001 0.00086 -0.00227 -0.00141 -0.00539 D19 -0.00407 0.00000 0.00085 -0.00204 -0.00119 -0.00526 D20 2.11601 0.00001 0.00091 -0.00153 -0.00062 2.11539 D21 -2.04046 -0.00001 0.00080 -0.00190 -0.00110 -2.04155 D22 -2.12535 -0.00001 0.00173 -0.00485 -0.00312 -2.12847 D23 -0.01427 0.00001 0.00177 -0.00416 -0.00238 -0.01665 D24 2.10165 0.00000 0.00170 -0.00468 -0.00297 2.09868 D25 2.59513 -0.00001 0.00173 -0.00418 -0.00245 2.59269 D26 -1.57696 0.00002 0.00177 -0.00349 -0.00171 -1.57867 D27 0.53895 0.00001 0.00170 -0.00400 -0.00230 0.53665 D28 1.01665 -0.00001 0.00174 -0.00473 -0.00299 1.01366 D29 3.12774 0.00001 0.00178 -0.00403 -0.00225 3.12548 D30 -1.03954 0.00000 0.00171 -0.00455 -0.00284 -1.04238 D31 -0.56204 -0.00002 0.00172 -0.00551 -0.00379 -0.56583 D32 1.54905 0.00000 0.00176 -0.00482 -0.00305 1.54600 D33 -2.61822 -0.00001 0.00169 -0.00534 -0.00364 -2.62186 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009573 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-5.599222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000045 0.029482 0.035466 2 8 0 0.007634 2.123739 2.497379 3 8 0 0.025801 2.521018 -2.024546 4 8 0 -0.007038 -2.063390 -2.429014 5 8 0 -0.025771 -2.405638 2.161997 6 6 0 0.004802 1.363948 1.604746 7 6 0 0.016409 1.610688 -1.285409 8 6 0 -0.004509 -1.304109 -1.534487 9 6 0 -0.016349 -1.529185 1.382950 10 15 0 2.444117 -0.025979 0.002361 11 15 0 -2.444303 0.010000 -0.013697 12 17 0 3.624534 1.183914 1.472797 13 17 0 3.463142 0.601212 -1.892911 14 17 0 3.428486 -2.018948 0.291056 15 17 0 -3.458825 -1.970260 0.258052 16 17 0 -3.616161 1.228606 1.456380 17 17 0 -3.442742 0.662038 -1.911468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232179 0.000000 3 O 3.232965 4.539379 0.000000 4 O 3.233237 6.465416 4.602332 0.000000 5 O 3.233049 4.541899 6.465427 4.603788 0.000000 6 C 2.059967 1.172213 3.809332 5.293204 3.810675 7 C 2.060386 3.817431 1.172652 3.848016 5.293133 8 C 2.059912 5.292091 3.856510 1.173325 3.857177 9 C 2.060442 3.819212 5.293104 3.849224 1.172678 10 P 2.444925 4.096688 4.055095 4.008839 4.053043 11 P 2.444920 4.096997 4.055877 4.009110 4.051944 12 Cl 4.066393 3.874920 5.193277 6.241588 5.165715 13 Cl 4.004816 5.790791 3.939327 4.407909 6.136444 14 Cl 4.001949 5.807921 6.127933 4.382189 3.947385 15 Cl 4.001537 5.813067 6.125720 4.375366 3.949737 16 Cl 4.066183 3.875155 5.201064 6.241738 5.157182 17 Cl 4.005429 5.786155 3.936926 4.415865 6.138358 6 7 8 9 10 6 C 0.000000 7 C 2.900692 0.000000 8 C 4.119879 2.925494 0.000000 9 C 2.901700 4.120681 2.926130 0.000000 10 P 3.232614 3.198562 3.160900 3.196803 0.000000 11 P 3.232746 3.199149 3.161057 3.196041 4.888579 12 Cl 3.626607 4.561623 5.329537 4.541476 2.240403 13 Cl 4.977498 3.642536 3.972823 5.232276 2.241391 14 Cl 4.989126 5.225110 3.953361 3.646778 2.241485 15 Cl 4.992719 5.223285 3.948323 3.648368 6.220156 16 Cl 3.626528 4.567161 5.329537 4.535356 6.357289 17 Cl 4.974133 3.641100 3.978604 5.234006 6.228260 11 12 13 14 15 11 P 0.000000 12 Cl 6.357556 0.000000 13 Cl 6.227270 3.419587 0.000000 14 Cl 6.220865 3.419543 3.411180 0.000000 15 Cl 2.241547 7.848465 7.691082 6.887563 0.000000 16 Cl 2.240397 7.240851 7.856711 7.844211 3.419575 17 Cl 2.241332 7.853152 6.906177 7.697569 3.411168 16 17 16 Cl 0.000000 17 Cl 3.419573 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 0.057178 0.001575 2 8 0 -0.000216 3.289296 -0.018292 3 8 0 -0.000923 0.122385 3.233882 4 8 0 -0.000248 -3.175980 0.024171 5 8 0 0.001204 0.079189 -3.231400 6 6 0 -0.000057 2.117104 -0.011439 7 6 0 -0.000556 0.088311 2.061725 8 6 0 -0.000115 -2.002686 0.015693 9 6 0 0.000688 0.060915 -2.058864 10 15 0 -2.444282 0.001582 -0.000187 11 15 0 2.444298 0.001532 0.000242 12 17 0 -3.620563 1.908049 -0.034105 13 17 0 -3.452593 -1.022769 1.719653 14 17 0 -3.444097 -1.078020 -1.691069 15 17 0 3.443457 -1.087262 -1.685208 16 17 0 3.620281 1.907946 -0.044794 17 17 0 3.453575 -1.013188 1.725140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991727 0.1332308 0.1331229 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9978029453 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030635 A.U. after 13 cycles Convg = 0.5558D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. 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 0.000001835 0.000015673 0.000035526 2 8 -0.000002890 0.000000399 -0.000003918 3 8 -0.000000561 -0.000000420 0.000021078 4 8 -0.000001193 0.000003592 0.000000868 5 8 0.000002266 0.000004787 0.000019892 6 6 0.000001471 -0.000004708 0.000000570 7 6 -0.000000143 0.000001173 -0.000025508 8 6 -0.000000301 -0.000001827 0.000001946 9 6 -0.000000062 -0.000004173 -0.000026049 10 15 0.000021410 -0.000015207 -0.000011490 11 15 -0.000021555 -0.000007325 -0.000013812 12 17 -0.000019344 0.000001016 0.000004102 13 17 -0.000003429 -0.000003734 -0.000003214 14 17 0.000001994 0.000004944 0.000000511 15 17 0.000005521 0.000012451 0.000003069 16 17 0.000016111 -0.000001565 0.000006743 17 17 -0.000001129 -0.000005075 -0.000010313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035526 RMS 0.000011221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049038 RMS 0.000010897 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 2 3 4 5 7 6 8 9 11 10 12 13 Trust test= 6.66D-01 RLast= 1.28D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00022 0.00146 0.02468 0.03004 0.03057 Eigenvalues --- 0.03183 0.03515 0.06416 0.09466 0.09717 Eigenvalues --- 0.10186 0.10271 0.10530 0.11461 0.11465 Eigenvalues --- 0.11475 0.11514 0.12065 0.13200 0.13706 Eigenvalues --- 0.13716 0.14119 0.19098 0.20710 0.21272 Eigenvalues --- 0.21737 0.24981 0.24986 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25003 0.25070 0.25209 Eigenvalues --- 0.28072 1.08951 1.09061 1.09650 1.20460 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=-7.53956386D-07. Quartic linear search produced a step of 0.38472. Iteration 1 RMS(Cart)= 0.00990846 RMS(Int)= 0.00004270 Iteration 2 RMS(Cart)= 0.00004774 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89277 -0.00001 -0.00001 0.00000 -0.00001 3.89276 R2 3.89357 0.00000 -0.00004 0.00015 0.00011 3.89368 R3 3.89267 0.00000 0.00001 0.00006 0.00006 3.89273 R4 3.89367 0.00000 0.00002 -0.00005 -0.00003 3.89365 R5 4.62024 0.00000 0.00002 -0.00018 -0.00017 4.62007 R6 4.62023 0.00000 0.00001 -0.00019 -0.00018 4.62005 R7 2.21516 0.00000 0.00002 -0.00007 -0.00005 2.21511 R8 2.21599 -0.00001 0.00004 -0.00015 -0.00011 2.21588 R9 2.21726 0.00000 0.00003 -0.00009 -0.00006 2.21721 R10 2.21604 0.00001 0.00002 -0.00002 0.00001 2.21605 R11 4.23375 -0.00001 0.00002 0.00004 0.00006 4.23381 R12 4.23562 0.00000 0.00000 0.00007 0.00007 4.23568 R13 4.23579 0.00000 -0.00003 0.00000 -0.00003 4.23576 R14 4.23591 -0.00001 0.00001 -0.00015 -0.00014 4.23577 R15 4.23374 0.00000 0.00001 0.00006 0.00007 4.23381 R16 4.23550 0.00001 -0.00004 0.00020 0.00016 4.23567 A1 1.56200 0.00000 -0.00026 -0.00005 -0.00031 1.56169 A2 1.56267 0.00000 -0.00026 0.00013 -0.00012 1.56254 A3 1.59350 0.00000 -0.00006 0.00008 0.00002 1.59352 A4 1.59359 0.00000 0.00001 0.00001 0.00003 1.59361 A5 1.57905 0.00000 0.00021 0.00003 0.00024 1.57929 A6 1.57158 0.00000 0.00010 -0.00008 0.00002 1.57160 A7 1.57196 -0.00001 -0.00001 0.00029 0.00027 1.57223 A8 1.57946 0.00000 0.00031 -0.00011 0.00020 1.57966 A9 1.54800 0.00000 0.00000 -0.00004 -0.00004 1.54796 A10 1.54810 0.00000 0.00005 -0.00006 -0.00001 1.54809 A11 1.57045 0.00000 -0.00005 0.00006 0.00001 1.57045 A12 1.56996 0.00001 -0.00002 -0.00026 -0.00028 1.56969 A13 2.10082 -0.00005 -0.00006 0.00006 -0.00001 2.10082 A14 2.04832 0.00000 0.00002 0.00052 0.00054 2.04886 A15 2.04590 0.00002 0.00005 -0.00042 -0.00037 2.04553 A16 1.73587 0.00003 0.00007 0.00002 0.00009 1.73596 A17 1.73579 0.00001 0.00006 -0.00031 -0.00025 1.73554 A18 1.72951 -0.00001 -0.00014 0.00010 -0.00004 1.72947 A19 2.04552 0.00001 0.00009 -0.00071 -0.00062 2.04491 A20 2.10065 -0.00004 -0.00010 0.00005 -0.00006 2.10059 A21 2.04887 0.00000 0.00001 0.00082 0.00083 2.04970 A22 1.73578 0.00002 0.00020 -0.00052 -0.00032 1.73546 A23 1.72950 0.00000 -0.00010 0.00008 -0.00002 1.72948 A24 1.73589 0.00003 -0.00009 0.00024 0.00015 1.73604 A25 3.14149 0.00001 -0.00006 0.00005 -0.00001 3.14148 A26 3.14179 0.00000 0.00003 -0.00005 -0.00002 3.14177 A27 3.14165 0.00000 0.00005 -0.00004 0.00001 3.14166 A28 3.14171 0.00001 -0.00004 0.00001 -0.00003 3.14168 A29 3.14150 0.00001 -0.00006 0.00005 -0.00002 3.14148 A30 3.14154 0.00000 -0.00004 0.00003 -0.00002 3.14152 A31 3.14315 -0.00001 0.00008 0.00020 0.00028 3.14342 A32 3.14097 0.00000 0.00000 -0.00008 -0.00008 3.14088 A33 3.15984 0.00003 0.00106 -0.00052 0.00055 3.16039 A34 3.14111 -0.00001 -0.00004 -0.00007 -0.00011 3.14100 A35 3.15959 0.00003 0.00108 -0.00058 0.00050 3.16009 D1 0.01079 0.00000 0.00066 0.00704 0.00770 0.01849 D2 -2.10411 0.00000 0.00060 0.00644 0.00704 -2.09708 D3 2.12316 0.00000 0.00074 0.00621 0.00695 2.13011 D4 1.57281 0.00000 0.00041 0.00698 0.00739 1.58019 D5 -0.54210 0.00000 0.00034 0.00638 0.00672 -0.53537 D6 -2.59800 -0.00001 0.00048 0.00615 0.00664 -2.59136 D7 -3.13134 0.00000 0.00061 0.00701 0.00763 -3.12371 D8 1.03694 0.00000 0.00055 0.00641 0.00696 1.04391 D9 -1.01896 0.00000 0.00069 0.00619 0.00688 -1.01209 D10 -1.55186 0.00000 0.00092 0.00690 0.00782 -1.54404 D11 2.61642 0.00000 0.00086 0.00630 0.00716 2.62357 D12 0.56051 0.00000 0.00100 0.00607 0.00707 0.56758 D13 -2.12659 0.00000 -0.00048 -0.00568 -0.00616 -2.13274 D14 -0.00594 0.00000 -0.00026 -0.00748 -0.00774 -0.01368 D15 2.12031 0.00000 -0.00044 -0.00586 -0.00630 2.11401 D16 2.03090 0.00000 -0.00058 -0.00654 -0.00711 2.02379 D17 -2.13164 0.00000 -0.00036 -0.00834 -0.00869 -2.14033 D18 -0.00539 0.00000 -0.00054 -0.00671 -0.00725 -0.01265 D19 -0.00526 0.00000 -0.00046 -0.00672 -0.00718 -0.01244 D20 2.11539 0.00000 -0.00024 -0.00852 -0.00876 2.10663 D21 -2.04155 0.00000 -0.00042 -0.00690 -0.00732 -2.04888 D22 -2.12847 0.00001 -0.00120 -0.01299 -0.01418 -2.14266 D23 -0.01665 0.00000 -0.00092 -0.01442 -0.01533 -0.03198 D24 2.09868 0.00000 -0.00114 -0.01320 -0.01434 2.08434 D25 2.59269 0.00001 -0.00094 -0.01294 -0.01388 2.57881 D26 -1.57867 0.00000 -0.00066 -0.01437 -0.01503 -1.59370 D27 0.53665 0.00000 -0.00089 -0.01315 -0.01403 0.52262 D28 1.01366 0.00001 -0.00115 -0.01296 -0.01411 0.99955 D29 3.12548 0.00000 -0.00087 -0.01439 -0.01526 3.11022 D30 -1.04238 0.00000 -0.00109 -0.01317 -0.01427 -1.05664 D31 -0.56583 0.00000 -0.00146 -0.01286 -0.01431 -0.58014 D32 1.54600 -0.00001 -0.00117 -0.01429 -0.01546 1.53054 D33 -2.62186 0.00000 -0.00140 -0.01307 -0.01447 -2.63633 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.041116 0.001800 NO RMS Displacement 0.009909 0.001200 NO Predicted change in Energy=-7.976949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000045 0.029715 0.035021 2 8 0 0.007722 2.131734 2.490268 3 8 0 0.026270 2.515720 -2.031655 4 8 0 -0.007031 -2.070640 -2.423089 5 8 0 -0.026299 -2.398137 2.169818 6 6 0 0.004848 1.369101 1.600095 7 6 0 0.016690 1.607221 -1.290361 8 6 0 -0.004515 -1.308710 -1.530857 9 6 0 -0.016659 -1.524531 1.387576 10 15 0 2.444023 -0.026188 0.002245 11 15 0 -2.444212 0.009832 -0.013876 12 17 0 3.624385 1.176733 1.478482 13 17 0 3.464705 0.607938 -1.889867 14 17 0 3.427110 -2.020815 0.283636 15 17 0 -3.456653 -1.974250 0.236294 16 17 0 -3.616171 1.210013 1.471258 17 17 0 -3.444983 0.682399 -1.903339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232148 0.000000 3 O 3.232965 4.538235 0.000000 4 O 3.233240 6.465388 4.603154 0.000000 5 O 3.233035 4.541318 6.465380 4.604608 0.000000 6 C 2.059960 1.172188 3.808517 5.293200 3.810201 7 C 2.060446 3.816851 1.172596 3.848414 5.293163 8 C 2.059946 5.292093 3.857203 1.173295 3.857761 9 C 2.060428 3.819005 5.293072 3.849609 1.172682 10 P 2.444837 4.096638 4.055067 4.008702 4.053024 11 P 2.444827 4.096973 4.056377 4.009055 4.051313 12 Cl 4.066334 3.875047 5.201959 6.241383 5.156077 13 Cl 4.005422 5.784312 3.934790 4.417245 6.140410 14 Cl 4.001408 5.814216 6.124250 4.372890 3.952985 15 Cl 4.000643 5.825925 6.118348 4.356777 3.960496 16 Cl 4.066067 3.875635 5.219449 6.241355 5.137501 17 Cl 4.006426 5.772827 3.927739 4.434961 6.145544 6 7 8 9 10 6 C 0.000000 7 C 2.900272 0.000000 8 C 4.119905 2.925909 0.000000 9 C 2.901505 4.120719 2.926427 0.000000 10 P 3.232573 3.198562 3.160792 3.196737 0.000000 11 P 3.232709 3.199547 3.160997 3.195520 4.888394 12 Cl 3.626685 4.568071 5.329397 4.534567 2.240435 13 Cl 4.972908 3.639613 3.979689 5.235356 2.241427 14 Cl 4.993644 5.222172 3.946585 3.650278 2.241468 15 Cl 5.001994 5.217444 3.934847 3.655305 6.218336 16 Cl 3.626801 4.580610 5.329233 4.521197 6.357054 17 Cl 4.964569 3.635136 3.992503 5.239663 6.230067 11 12 13 14 15 11 P 0.000000 12 Cl 6.357410 0.000000 13 Cl 6.228353 3.419766 0.000000 14 Cl 6.219684 3.419194 3.411139 0.000000 15 Cl 2.241473 7.849384 7.687227 6.884084 0.000000 16 Cl 2.240435 7.240636 7.861200 7.839420 3.419081 17 Cl 2.241419 7.852200 6.910103 7.701681 3.411151 16 17 16 Cl 0.000000 17 Cl 3.419882 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 0.056997 0.003714 2 8 0 -0.000218 3.288240 0.080175 3 8 0 -0.001478 0.027425 3.236543 4 8 0 -0.000334 -3.175411 -0.069643 5 8 0 0.001830 0.176114 -3.227125 6 6 0 -0.000047 2.116390 0.052045 7 6 0 -0.000891 0.027413 2.063948 8 6 0 -0.000158 -2.002411 -0.043362 9 6 0 0.001061 0.122339 -2.055677 10 15 0 -2.444188 0.001448 -0.000131 11 15 0 2.444205 0.001353 0.000474 12 17 0 -3.620481 1.908232 0.007649 13 17 0 -3.454156 -1.061511 1.695179 14 17 0 -3.442677 -1.039439 -1.715869 15 17 0 3.441359 -1.061293 -1.702662 16 17 0 3.620111 1.908306 -0.017536 17 17 0 3.455899 -1.039543 1.708388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991775 0.1332310 0.1331236 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0003942140 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030255 A.U. after 14 cycles Convg = 0.3030D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000002599 0.000034714 0.000019382 2 8 -0.000003176 0.000038615 0.000026384 3 8 0.000001306 0.000039979 -0.000021015 4 8 -0.000001570 -0.000025095 -0.000039976 5 8 0.000000752 -0.000035518 0.000035949 6 6 0.000000521 -0.000047586 -0.000023761 7 6 0.000005399 -0.000044681 0.000024681 8 6 0.000001027 0.000033055 0.000042793 9 6 -0.000005200 0.000031014 -0.000051385 10 15 0.000049321 -0.000009336 -0.000011319 11 15 -0.000049438 0.000029686 -0.000039547 12 17 -0.000025101 0.000001879 0.000003162 13 17 -0.000001270 -0.000006838 0.000005606 14 17 -0.000010574 -0.000007523 0.000001393 15 17 0.000022916 -0.000013040 0.000011400 16 17 0.000023748 -0.000001954 0.000006530 17 17 -0.000011260 -0.000017371 0.000009723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051385 RMS 0.000025445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070779 RMS 0.000022970 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 7 6 8 9 11 10 12 14 13 Trust test=-4.76D-01 RLast= 6.05D-02 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 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 3.89276 0.00000 0.00000 0.00000 0.00000 3.89276 R2 3.89368 -0.00001 0.00000 0.00000 0.00000 3.89368 R3 3.89273 -0.00001 0.00000 0.00000 0.00000 3.89273 R4 3.89365 -0.00001 0.00000 0.00000 0.00000 3.89364 R5 4.62007 0.00001 0.00000 0.00001 0.00001 4.62008 R6 4.62005 0.00001 0.00000 0.00001 0.00001 4.62006 R7 2.21511 0.00005 0.00000 0.00002 0.00002 2.21514 R8 2.21588 0.00004 0.00000 0.00002 0.00002 2.21591 R9 2.21721 0.00005 0.00000 0.00002 0.00002 2.21723 R10 2.21605 0.00005 0.00000 0.00003 0.00003 2.21607 R11 4.23381 -0.00001 0.00000 -0.00001 -0.00001 4.23380 R12 4.23568 -0.00001 0.00000 0.00000 0.00000 4.23568 R13 4.23576 0.00000 0.00000 0.00000 0.00000 4.23576 R14 4.23577 0.00000 0.00000 0.00000 0.00000 4.23577 R15 4.23381 -0.00001 0.00000 0.00000 0.00000 4.23380 R16 4.23567 -0.00001 0.00000 0.00000 0.00000 4.23566 A1 1.56169 0.00000 0.00000 0.00000 0.00000 1.56169 A2 1.56254 0.00001 0.00000 0.00000 0.00000 1.56254 A3 1.59352 0.00001 0.00000 0.00000 0.00000 1.59352 A4 1.59361 -0.00001 0.00000 0.00000 0.00000 1.59361 A5 1.57929 0.00000 0.00000 0.00000 0.00000 1.57929 A6 1.57160 0.00001 0.00000 0.00001 0.00001 1.57161 A7 1.57223 0.00004 0.00000 0.00002 0.00002 1.57225 A8 1.57966 0.00000 0.00000 0.00000 0.00000 1.57966 A9 1.54796 0.00000 0.00000 0.00000 0.00000 1.54796 A10 1.54809 0.00000 0.00000 0.00000 0.00000 1.54809 A11 1.57045 -0.00002 0.00000 -0.00001 -0.00001 1.57044 A12 1.56969 -0.00004 0.00000 -0.00002 -0.00002 1.56967 A13 2.10082 -0.00006 0.00000 -0.00003 -0.00003 2.10079 A14 2.04886 0.00002 0.00000 0.00001 0.00001 2.04887 A15 2.04553 -0.00002 0.00000 -0.00001 -0.00001 2.04552 A16 1.73596 0.00002 0.00000 0.00001 0.00001 1.73596 A17 1.73554 0.00005 0.00000 0.00002 0.00002 1.73556 A18 1.72947 0.00000 0.00000 0.00000 0.00000 1.72947 A19 2.04491 -0.00007 0.00000 -0.00003 -0.00003 2.04487 A20 2.10059 -0.00005 0.00000 -0.00003 -0.00003 2.10057 A21 2.04970 0.00007 0.00000 0.00003 0.00003 2.04973 A22 1.73546 0.00007 0.00000 0.00004 0.00004 1.73549 A23 1.72948 0.00000 0.00000 0.00000 0.00000 1.72948 A24 1.73604 -0.00001 0.00000 0.00000 0.00000 1.73604 A25 3.14148 0.00001 0.00000 0.00000 0.00000 3.14148 A26 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 A27 3.14166 0.00000 0.00000 0.00000 0.00000 3.14166 A28 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A29 3.14148 0.00001 0.00000 0.00000 0.00000 3.14148 A30 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A31 3.14342 0.00005 0.00000 0.00003 0.00003 3.14345 A32 3.14088 -0.00002 0.00000 -0.00001 -0.00001 3.14087 A33 3.16039 0.00001 0.00000 0.00001 0.00001 3.16040 A34 3.14100 -0.00001 0.00000 -0.00001 -0.00001 3.14100 A35 3.16009 0.00001 0.00000 0.00000 0.00000 3.16010 D1 0.01849 0.00000 0.00000 0.00000 0.00000 0.01849 D2 -2.09708 0.00000 0.00000 0.00000 0.00000 -2.09708 D3 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 D4 1.58019 0.00000 0.00000 0.00000 0.00000 1.58019 D5 -0.53537 0.00000 0.00000 0.00000 0.00000 -0.53537 D6 -2.59136 0.00000 0.00000 0.00000 0.00000 -2.59137 D7 -3.12371 -0.00001 0.00000 0.00000 0.00000 -3.12372 D8 1.04391 0.00000 0.00000 0.00000 0.00000 1.04390 D9 -1.01209 0.00000 0.00000 0.00000 0.00000 -1.01209 D10 -1.54404 -0.00001 0.00000 0.00000 0.00000 -1.54405 D11 2.62357 0.00000 0.00000 0.00000 0.00000 2.62357 D12 0.56758 -0.00001 0.00000 0.00000 0.00000 0.56758 D13 -2.13274 0.00003 0.00000 0.00001 0.00001 -2.13273 D14 -0.01368 -0.00001 0.00000 0.00000 0.00000 -0.01368 D15 2.11401 0.00002 0.00000 0.00001 0.00001 2.11402 D16 2.02379 0.00001 0.00000 0.00001 0.00001 2.02379 D17 -2.14033 -0.00003 0.00000 -0.00001 -0.00001 -2.14034 D18 -0.01265 0.00001 0.00000 0.00000 0.00000 -0.01264 D19 -0.01244 0.00001 0.00000 0.00000 0.00000 -0.01244 D20 2.10663 -0.00003 0.00000 -0.00001 -0.00001 2.10661 D21 -2.04888 0.00000 0.00000 0.00000 0.00000 -2.04888 D22 -2.14266 0.00001 0.00000 0.00000 0.00000 -2.14265 D23 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D24 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 D25 2.57881 0.00001 0.00000 0.00000 0.00000 2.57881 D26 -1.59370 0.00000 0.00000 0.00000 0.00000 -1.59370 D27 0.52262 0.00000 0.00000 0.00000 0.00000 0.52262 D28 0.99955 0.00001 0.00000 0.00001 0.00001 0.99955 D29 3.11022 0.00000 0.00000 0.00000 0.00000 3.11022 D30 -1.05664 0.00001 0.00000 0.00000 0.00000 -1.05664 D31 -0.58014 0.00001 0.00000 0.00001 0.00001 -0.58014 D32 1.53054 0.00000 0.00000 0.00000 0.00000 1.53054 D33 -2.63633 0.00001 0.00000 0.00000 0.00000 -2.63633 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.606581D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.06 -DE/DX = 0.0 ! ! R2 R(1,7) 2.0604 -DE/DX = 0.0 ! ! R3 R(1,8) 2.0599 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0604 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4448 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4448 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1722 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1726 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1733 -DE/DX = 0.0 ! ! R10 R(5,9) 1.1727 -DE/DX = 0.0001 ! ! R11 R(10,12) 2.2404 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2414 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2415 -DE/DX = 0.0 ! ! R14 R(11,15) 2.2415 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2404 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2414 -DE/DX = 0.0 ! ! A1 A(6,1,7) 89.4783 -DE/DX = 0.0 ! ! A2 A(6,1,9) 89.5271 -DE/DX = 0.0 ! ! A3 A(6,1,10) 91.302 -DE/DX = 0.0 ! ! A4 A(6,1,11) 91.3073 -DE/DX = 0.0 ! ! A5 A(7,1,8) 90.4868 -DE/DX = 0.0 ! ! A6 A(7,1,10) 90.0462 -DE/DX = 0.0 ! ! A7 A(7,1,11) 90.0824 -DE/DX = 0.0 ! ! A8 A(8,1,9) 90.5078 -DE/DX = 0.0 ! ! A9 A(8,1,10) 88.6916 -DE/DX = 0.0 ! ! A10 A(8,1,11) 88.6992 -DE/DX = 0.0 ! ! A11 A(9,1,10) 89.9803 -DE/DX = 0.0 ! ! A12 A(9,1,11) 89.9363 -DE/DX = 0.0 ! ! A13 A(1,10,12) 120.3679 -DE/DX = -0.0001 ! ! A14 A(1,10,13) 117.391 -DE/DX = 0.0 ! ! A15 A(1,10,14) 117.2002 -DE/DX = 0.0 ! ! A16 A(12,10,13) 99.4629 -DE/DX = 0.0 ! ! A17 A(12,10,14) 99.4391 -DE/DX = 0.0 ! ! A18 A(13,10,14) 99.0913 -DE/DX = 0.0 ! ! A19 A(1,11,15) 117.1645 -DE/DX = -0.0001 ! ! A20 A(1,11,16) 120.3551 -DE/DX = -0.0001 ! ! A21 A(1,11,17) 117.4391 -DE/DX = 0.0001 ! ! A22 A(15,11,16) 99.4345 -DE/DX = 0.0001 ! ! A23 A(15,11,17) 99.0919 -DE/DX = 0.0 ! ! A24 A(16,11,17) 99.4678 -DE/DX = 0.0 ! ! A25 L(1,6,2,10,-1) 179.9934 -DE/DX = 0.0 ! ! A26 L(1,7,3,10,-1) 180.0103 -DE/DX = 0.0 ! ! A27 L(1,8,4,11,-1) 180.0038 -DE/DX = 0.0 ! ! A28 L(1,9,5,11,-1) 180.0052 -DE/DX = 0.0 ! ! A29 L(6,1,8,7,-2) 179.9935 -DE/DX = 0.0 ! ! A30 L(7,1,9,6,-2) 179.996 -DE/DX = 0.0 ! ! A31 L(10,1,11,6,-2) 180.1049 -DE/DX = 0.0001 ! ! A32 L(1,6,2,10,-2) 179.9594 -DE/DX = 0.0 ! ! A33 L(1,7,3,10,-2) 181.0771 -DE/DX = 0.0 ! ! A34 L(1,8,4,11,-2) 179.9663 -DE/DX = 0.0 ! ! A35 L(1,9,5,11,-2) 181.06 -DE/DX = 0.0 ! ! D1 D(6,1,10,12) 1.0593 -DE/DX = 0.0 ! ! D2 D(6,1,10,13) -120.1537 -DE/DX = 0.0 ! ! D3 D(6,1,10,14) 122.0466 -DE/DX = 0.0 ! ! D4 D(7,1,10,12) 90.5385 -DE/DX = 0.0 ! ! D5 D(7,1,10,13) -30.6745 -DE/DX = 0.0 ! ! D6 D(7,1,10,14) -148.4742 -DE/DX = 0.0 ! ! D7 D(8,1,10,12) -178.9756 -DE/DX = 0.0 ! ! D8 D(8,1,10,13) 59.8114 -DE/DX = 0.0 ! ! D9 D(8,1,10,14) -57.9883 -DE/DX = 0.0 ! ! D10 D(9,1,10,12) -88.4672 -DE/DX = 0.0 ! ! D11 D(9,1,10,13) 150.3198 -DE/DX = 0.0 ! ! D12 D(9,1,10,14) 32.5201 -DE/DX = 0.0 ! ! D13 D(12,10,11,15) -122.1973 -DE/DX = 0.0 ! ! D14 D(12,10,11,16) -0.7836 -DE/DX = 0.0 ! ! D15 D(12,10,11,17) 121.1236 -DE/DX = 0.0 ! ! D16 D(13,10,11,15) 115.9546 -DE/DX = 0.0 ! ! D17 D(13,10,11,16) -122.6318 -DE/DX = 0.0 ! ! D18 D(13,10,11,17) -0.7245 -DE/DX = 0.0 ! ! D19 D(14,10,11,15) -0.7129 -DE/DX = 0.0 ! ! D20 D(14,10,11,16) 120.7008 -DE/DX = 0.0 ! ! D21 D(14,10,11,17) -117.392 -DE/DX = 0.0 ! ! D22 D(6,1,11,15) -122.7652 -DE/DX = 0.0 ! ! D23 D(6,1,11,16) -1.8323 -DE/DX = 0.0 ! ! D24 D(6,1,11,17) 119.4239 -DE/DX = 0.0 ! ! D25 D(7,1,11,15) 147.7548 -DE/DX = 0.0 ! ! D26 D(7,1,11,16) -91.3123 -DE/DX = 0.0 ! ! D27 D(7,1,11,17) 29.9438 -DE/DX = 0.0 ! ! D28 D(8,1,11,15) 57.2697 -DE/DX = 0.0 ! ! D29 D(8,1,11,16) 178.2026 -DE/DX = 0.0 ! ! D30 D(8,1,11,17) -60.5413 -DE/DX = 0.0 ! ! D31 D(9,1,11,15) -33.2397 -DE/DX = 0.0 ! ! D32 D(9,1,11,16) 87.6932 -DE/DX = 0.0 ! ! D33 D(9,1,11,17) -151.0506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000045 0.029715 0.035021 2 8 0 0.007722 2.131734 2.490268 3 8 0 0.026270 2.515720 -2.031655 4 8 0 -0.007031 -2.070640 -2.423089 5 8 0 -0.026299 -2.398137 2.169818 6 6 0 0.004848 1.369101 1.600095 7 6 0 0.016690 1.607221 -1.290361 8 6 0 -0.004515 -1.308710 -1.530857 9 6 0 -0.016659 -1.524531 1.387576 10 15 0 2.444023 -0.026188 0.002245 11 15 0 -2.444212 0.009832 -0.013876 12 17 0 3.624385 1.176733 1.478482 13 17 0 3.464705 0.607938 -1.889867 14 17 0 3.427110 -2.020815 0.283636 15 17 0 -3.456653 -1.974250 0.236294 16 17 0 -3.616171 1.210013 1.471258 17 17 0 -3.444983 0.682399 -1.903339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232148 0.000000 3 O 3.232965 4.538235 0.000000 4 O 3.233240 6.465388 4.603154 0.000000 5 O 3.233035 4.541318 6.465380 4.604608 0.000000 6 C 2.059960 1.172188 3.808517 5.293200 3.810201 7 C 2.060446 3.816851 1.172596 3.848414 5.293163 8 C 2.059946 5.292093 3.857203 1.173295 3.857761 9 C 2.060428 3.819005 5.293072 3.849609 1.172682 10 P 2.444837 4.096638 4.055067 4.008702 4.053024 11 P 2.444827 4.096973 4.056377 4.009055 4.051313 12 Cl 4.066334 3.875047 5.201959 6.241383 5.156077 13 Cl 4.005422 5.784312 3.934790 4.417245 6.140410 14 Cl 4.001408 5.814216 6.124250 4.372890 3.952985 15 Cl 4.000643 5.825925 6.118348 4.356777 3.960496 16 Cl 4.066067 3.875635 5.219449 6.241355 5.137501 17 Cl 4.006426 5.772827 3.927739 4.434961 6.145544 6 7 8 9 10 6 C 0.000000 7 C 2.900272 0.000000 8 C 4.119905 2.925909 0.000000 9 C 2.901505 4.120719 2.926427 0.000000 10 P 3.232573 3.198562 3.160792 3.196737 0.000000 11 P 3.232709 3.199547 3.160997 3.195520 4.888394 12 Cl 3.626685 4.568071 5.329397 4.534567 2.240435 13 Cl 4.972908 3.639613 3.979689 5.235356 2.241427 14 Cl 4.993644 5.222172 3.946585 3.650278 2.241468 15 Cl 5.001994 5.217444 3.934847 3.655305 6.218336 16 Cl 3.626801 4.580610 5.329233 4.521197 6.357054 17 Cl 4.964569 3.635136 3.992503 5.239663 6.230067 11 12 13 14 15 11 P 0.000000 12 Cl 6.357410 0.000000 13 Cl 6.228353 3.419766 0.000000 14 Cl 6.219684 3.419194 3.411139 0.000000 15 Cl 2.241473 7.849384 7.687227 6.884084 0.000000 16 Cl 2.240435 7.240636 7.861200 7.839420 3.419081 17 Cl 2.241419 7.852200 6.910103 7.701681 3.411151 16 17 16 Cl 0.000000 17 Cl 3.419882 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 0.056997 0.003714 2 8 0 -0.000218 3.288240 0.080175 3 8 0 -0.001478 0.027425 3.236543 4 8 0 -0.000334 -3.175411 -0.069643 5 8 0 0.001830 0.176114 -3.227125 6 6 0 -0.000047 2.116390 0.052045 7 6 0 -0.000891 0.027413 2.063948 8 6 0 -0.000158 -2.002411 -0.043362 9 6 0 0.001061 0.122339 -2.055677 10 15 0 -2.444188 0.001448 -0.000131 11 15 0 2.444205 0.001353 0.000474 12 17 0 -3.620481 1.908232 0.007649 13 17 0 -3.454156 -1.061511 1.695179 14 17 0 -3.442677 -1.039439 -1.715869 15 17 0 3.441359 -1.061293 -1.702662 16 17 0 3.620111 1.908306 -0.017536 17 17 0 3.455899 -1.039543 1.708388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991775 0.1332310 0.1331236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28399 -19.28311 -19.28304 -19.28280 -10.37115 Alpha occ. eigenvalues -- -10.37091 -10.37073 -10.37073 -2.53009 -1.55949 Alpha occ. eigenvalues -- -1.55487 -1.55467 -1.20141 -1.20054 -1.19994 Alpha occ. eigenvalues -- -1.19977 -0.90486 -0.90412 -0.85126 -0.85124 Alpha occ. eigenvalues -- -0.85061 -0.85060 -0.67899 -0.66681 -0.62325 Alpha occ. eigenvalues -- -0.60729 -0.59713 -0.59684 -0.52217 -0.51373 Alpha occ. eigenvalues -- -0.50929 -0.50729 -0.50697 -0.50443 -0.50129 Alpha occ. eigenvalues -- -0.50113 -0.49717 -0.49046 -0.47152 -0.47104 Alpha occ. eigenvalues -- -0.46718 -0.46511 -0.46467 -0.44295 -0.44275 Alpha occ. eigenvalues -- -0.43795 -0.37767 -0.37752 -0.37748 -0.37741 Alpha occ. eigenvalues -- -0.36849 -0.35887 -0.35845 -0.35842 -0.35793 Alpha occ. eigenvalues -- -0.35264 -0.35258 -0.35088 -0.29547 -0.29489 Alpha occ. eigenvalues -- -0.29420 Alpha virt. eigenvalues -- -0.18306 -0.16606 -0.14273 -0.14199 -0.10851 Alpha virt. eigenvalues -- -0.10631 -0.10066 -0.10030 -0.09850 -0.08858 Alpha virt. eigenvalues -- -0.05059 -0.03730 -0.03700 -0.02652 -0.01550 Alpha virt. eigenvalues -- 0.00913 0.01918 0.01937 0.02444 0.04423 Alpha virt. eigenvalues -- 0.19277 0.21687 0.21824 0.22082 0.22379 Alpha virt. eigenvalues -- 0.26683 0.27159 0.29707 0.29758 0.30813 Alpha virt. eigenvalues -- 0.31682 0.32355 0.34948 0.34996 0.37042 Alpha virt. eigenvalues -- 0.42287 0.43769 0.43854 0.45967 0.46554 Alpha virt. eigenvalues -- 0.49122 0.50132 0.52820 0.53587 0.54355 Alpha virt. eigenvalues -- 0.56081 0.56099 0.56868 0.62377 0.62955 Alpha virt. eigenvalues -- 0.64062 0.64109 0.65723 0.66250 0.66303 Alpha virt. eigenvalues -- 0.66339 0.66765 0.67494 0.68158 0.68889 Alpha virt. eigenvalues -- 0.71656 0.72028 0.72215 0.72370 0.72465 Alpha virt. eigenvalues -- 0.73577 0.76098 0.76401 0.77700 0.78440 Alpha virt. eigenvalues -- 0.78811 0.79070 0.79697 0.80228 0.82244 Alpha virt. eigenvalues -- 0.82787 0.86432 0.89056 0.89333 0.91808 Alpha virt. eigenvalues -- 0.92693 1.16134 1.20549 1.20922 1.66934 Alpha virt. eigenvalues -- 1.74718 1.74878 1.76674 6.01884 6.17106 Alpha virt. eigenvalues -- 6.27228 6.56744 6.78046 7.88036 12.42705 Alpha virt. eigenvalues -- 15.96723 17.25007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315950 0.010151 0.009846 0.010356 0.009898 -0.055400 2 O 0.010151 7.473160 0.000042 0.000000 0.000041 0.597787 3 O 0.009846 0.000042 7.477922 0.000030 0.000000 -0.000641 4 O 0.010356 0.000000 0.000030 7.483440 0.000029 0.000029 5 O 0.009898 0.000041 0.000000 0.000029 7.478752 -0.000636 6 C -0.055400 0.597787 -0.000641 0.000029 -0.000636 5.381974 7 C -0.019634 -0.000556 0.596569 -0.000367 0.000029 0.007262 8 C 0.008394 0.000028 -0.000249 0.594706 -0.000241 -0.012334 9 C -0.015468 -0.000537 0.000029 -0.000343 0.596277 0.007633 10 P -0.009414 -0.001187 -0.001148 -0.001146 -0.001141 -0.003918 11 P -0.009438 -0.001185 -0.001153 -0.001146 -0.001137 -0.003916 12 Cl -0.052751 -0.000013 0.000006 0.000000 0.000007 0.002680 13 Cl -0.057653 0.000000 0.000022 0.000057 0.000000 0.000326 14 Cl -0.058002 0.000000 0.000000 0.000061 0.000033 0.000315 15 Cl -0.058091 0.000000 0.000000 0.000062 0.000036 0.000306 16 Cl -0.052768 -0.000013 0.000005 0.000000 0.000008 0.002672 17 Cl -0.057548 0.000000 0.000019 0.000055 0.000000 0.000335 7 8 9 10 11 12 1 Mo -0.019634 0.008394 -0.015468 -0.009414 -0.009438 -0.052751 2 O -0.000556 0.000028 -0.000537 -0.001187 -0.001185 -0.000013 3 O 0.596569 -0.000249 0.000029 -0.001148 -0.001153 0.000006 4 O -0.000367 0.594706 -0.000343 -0.001146 -0.001146 0.000000 5 O 0.000029 -0.000241 0.596277 -0.001141 -0.001137 0.000007 6 C 0.007262 -0.012334 0.007633 -0.003918 -0.003916 0.002680 7 C 5.333237 0.011706 -0.012639 -0.005944 -0.005841 0.000658 8 C 0.011706 5.289719 0.012040 -0.008932 -0.008919 0.000066 9 C -0.012639 0.012040 5.327363 -0.006114 -0.006219 0.000701 10 P -0.005944 -0.008932 -0.006114 4.253941 -0.004784 0.167407 11 P -0.005841 -0.008919 -0.006219 -0.004784 4.253957 0.000031 12 Cl 0.000658 0.000066 0.000701 0.167407 0.000031 7.064050 13 Cl 0.002300 0.001880 0.000130 0.162732 0.000047 -0.033759 14 Cl 0.000138 0.001973 0.002274 0.162395 0.000048 -0.033779 15 Cl 0.000143 0.001997 0.002289 0.000048 0.162278 0.000000 16 Cl 0.000645 0.000066 0.000715 0.000031 0.167386 0.000000 17 Cl 0.002290 0.001853 0.000125 0.000046 0.162875 0.000000 13 14 15 16 17 1 Mo -0.057653 -0.058002 -0.058091 -0.052768 -0.057548 2 O 0.000000 0.000000 0.000000 -0.000013 0.000000 3 O 0.000022 0.000000 0.000000 0.000005 0.000019 4 O 0.000057 0.000061 0.000062 0.000000 0.000055 5 O 0.000000 0.000033 0.000036 0.000008 0.000000 6 C 0.000326 0.000315 0.000306 0.002672 0.000335 7 C 0.002300 0.000138 0.000143 0.000645 0.002290 8 C 0.001880 0.001973 0.001997 0.000066 0.001853 9 C 0.000130 0.002274 0.002289 0.000715 0.000125 10 P 0.162732 0.162395 0.000048 0.000031 0.000046 11 P 0.000047 0.000048 0.162278 0.167386 0.162875 12 Cl -0.033759 -0.033779 0.000000 0.000000 0.000000 13 Cl 7.078318 -0.034075 0.000000 0.000000 0.000000 14 Cl -0.034075 7.079266 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.079528 -0.033780 -0.034076 16 Cl 0.000000 0.000000 -0.033780 7.064117 -0.033757 17 Cl 0.000000 0.000000 -0.034076 -0.033757 7.077990 Mulliken atomic charges: 1 1 Mo 0.081573 2 O -0.077717 3 O -0.081299 4 O -0.085823 5 O -0.081953 6 C 0.075527 7 C 0.090002 8 C 0.106248 9 C 0.091745 10 P 0.297127 11 P 0.297116 12 Cl -0.115302 13 Cl -0.120324 14 Cl -0.120645 15 Cl -0.120739 16 Cl -0.115328 17 Cl -0.120208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081573 2 O -0.077717 3 O -0.081299 4 O -0.085823 5 O -0.081953 6 C 0.075527 7 C 0.090002 8 C 0.106248 9 C 0.091745 10 P 0.297127 11 P 0.297116 12 Cl -0.115302 13 Cl -0.120324 14 Cl -0.120645 15 Cl -0.120739 16 Cl -0.115328 17 Cl -0.120208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4591.4130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3051 Z= 0.0219 Tot= 0.3059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6957 YY= -173.1358 ZZ= -173.2899 XY= -0.0015 XZ= 0.0045 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3219 YY= 2.2380 ZZ= 2.0839 XY= -0.0015 XZ= 0.0045 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= -1.3407 ZZZ= 0.0373 XYY= 0.0031 XXY= 1.9014 XXZ= 0.1086 XZZ= -0.0015 YZZ= 1.9996 YYZ= 0.0371 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6734.2244 YYYY= -2110.9397 ZZZZ= -2105.0514 XXXY= -0.0139 XXXZ= -0.0255 YYYX= -0.0045 YYYZ= -4.5834 ZZZX= 0.0617 ZZZY= 4.5316 XXYY= -1428.1913 XXZZ= -1430.3326 YYZZ= -636.7905 XXYZ= -0.1127 YYXZ= 0.0136 ZZXY= -0.0038 N-N= 9.960003942140D+02 E-N=-3.394765762663D+03 KE= 5.115346097479D+02 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Trans Opt2||0,1|Mo,0.0000446274,0.0297150132,0.0350209771|O,0.0077219703,2.1 317336598,2.4902683421|O,0.026270197,2.515720373,-2.0316549598|O,-0.00 70307913,-2.0706399004,-2.4230885143|O,-0.026299082,-2.3981366979,2.16 9818349|C,0.004847771,1.3691009982,1.6000951308|C,0.0166896426,1.60722 07124,-1.2903608098|C,-0.004515285,-1.3087103741,-1.5308567511|C,-0.01 66593317,-1.5245310779,1.3875761662|P,2.4440225164,-0.026187638,0.0022 450569|P,-2.4442119949,0.0098316924,-0.0138760602|Cl,3.6243849873,1.17 67330525,1.478482221|Cl,3.4647054082,0.6079379907,-1.889866732|Cl,3.42 71103836,-2.0208149419,0.2836355972|Cl,-3.4566531692,-1.9742502415,0.2 362941768|Cl,-3.6161710419,1.2100133303,1.4712584629|Cl,-3.444983268,0 .6823989893,-1.9033389528||Version=IA32W-G03RevE.01|State=1-A|HF=-623. 5760303|RMSD=3.030e-010|RMSF=2.544e-005|Thermal=0.|Dipole=0.0003159,0. 0825671,0.0875476|PG=C01 [X(C4Cl6Mo1O4P2)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 1 hours 43 minutes 45.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 12:52:47 2011.