Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18271/Gau-5545.inp -scrdir=/home/scan-user-1/run/18271/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 5547. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 22-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3047036.cx1/rwf ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=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=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- cisMo(CO)4(PCl3)2_1 optimisation -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00369 1.03547 -0.00001 C 0.00063 1.06775 2.10785 C 0.00034 1.06775 -2.10787 C 1.3679 2.57946 -0.00012 C -1.47261 2.47362 0.00011 O 2.12188 3.506 -0.00019 O -2.29711 3.33819 0.00018 O -0.0006 1.12728 -3.29909 O -0.00016 1.12726 3.29907 P -1.85558 -0.68924 0.01624 P 1.89982 -0.63052 0.00011 Cl 2.8371 -1.4547 -2.0615 Cl 1.10199 -2.77197 0.7654 Cl 3.2283 0.75231 1.45987 Cl -1.12603 -2.30542 -1.61085 Cl -3.4651 -0.53747 -1.77105 Cl -2.53317 -1.42836 2.20771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1081 estimate D2E/DX2 ! ! R2 R(1,3) 2.1081 estimate D2E/DX2 ! ! R3 R(1,4) 2.0603 estimate D2E/DX2 ! ! R4 R(1,5) 2.061 estimate D2E/DX2 ! ! R5 R(1,10) 2.5361 estimate D2E/DX2 ! ! R6 R(1,11) 2.5241 estimate D2E/DX2 ! ! R7 R(2,9) 1.1927 estimate D2E/DX2 ! ! R8 R(3,8) 1.1927 estimate D2E/DX2 ! ! R9 R(4,6) 1.1945 estimate D2E/DX2 ! ! R10 R(5,7) 1.1947 estimate D2E/DX2 ! ! R11 R(10,15) 2.4066 estimate D2E/DX2 ! ! R12 R(10,16) 2.41 estimate D2E/DX2 ! ! R13 R(10,17) 2.41 estimate D2E/DX2 ! ! R14 R(11,12) 2.41 estimate D2E/DX2 ! ! R15 R(11,13) 2.41 estimate D2E/DX2 ! ! R16 R(11,14) 2.41 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.4006 estimate D2E/DX2 ! ! A2 A(2,1,5) 89.3251 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.1686 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.6388 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.3999 estimate D2E/DX2 ! ! A6 A(3,1,5) 89.3259 estimate D2E/DX2 ! ! A7 A(3,1,10) 90.8969 estimate D2E/DX2 ! ! A8 A(3,1,11) 90.6501 estimate D2E/DX2 ! ! A9 A(4,1,5) 87.2126 estimate D2E/DX2 ! ! A10 A(4,1,11) 89.8409 estimate D2E/DX2 ! ! A11 A(5,1,10) 87.0999 estimate D2E/DX2 ! ! A12 A(10,1,11) 95.8465 estimate D2E/DX2 ! ! A13 A(1,10,15) 103.305 estimate D2E/DX2 ! ! A14 A(1,10,16) 116.2343 estimate D2E/DX2 ! ! A15 A(1,10,17) 114.8677 estimate D2E/DX2 ! ! A16 A(15,10,16) 75.1281 estimate D2E/DX2 ! ! A17 A(15,10,17) 119.6082 estimate D2E/DX2 ! ! A18 A(16,10,17) 120.3923 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.1883 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.7443 estimate D2E/DX2 ! ! A21 A(1,11,14) 92.0288 estimate D2E/DX2 ! ! A22 A(12,11,13) 95.5389 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A25 L(1,2,9,10,-1) 181.3664 estimate D2E/DX2 ! ! A26 L(1,3,8,11,-1) 181.2571 estimate D2E/DX2 ! ! A27 L(1,4,6,11,-1) 182.3251 estimate D2E/DX2 ! ! A28 L(1,5,7,10,-1) 182.1091 estimate D2E/DX2 ! ! A29 L(1,2,9,10,-2) 181.8913 estimate D2E/DX2 ! ! A30 L(1,3,8,11,-2) 182.0306 estimate D2E/DX2 ! ! A31 L(1,4,6,11,-2) 179.9995 estimate D2E/DX2 ! ! A32 L(1,5,7,10,-2) 179.9825 estimate D2E/DX2 ! ! D1 D(2,1,10,15) -134.8284 estimate D2E/DX2 ! ! D2 D(2,1,10,16) 145.3949 estimate D2E/DX2 ! ! D3 D(2,1,10,17) -2.8242 estimate D2E/DX2 ! ! D4 D(3,1,10,15) 46.5763 estimate D2E/DX2 ! ! D5 D(3,1,10,16) -33.2003 estimate D2E/DX2 ! ! D6 D(3,1,10,17) 178.5805 estimate D2E/DX2 ! ! D7 D(5,1,10,15) 135.8558 estimate D2E/DX2 ! ! D8 D(5,1,10,16) 56.0792 estimate D2E/DX2 ! ! D9 D(5,1,10,17) -92.14 estimate D2E/DX2 ! ! D10 D(11,1,10,15) -44.169 estimate D2E/DX2 ! ! D11 D(11,1,10,16) -123.9457 estimate D2E/DX2 ! ! D12 D(11,1,10,17) 87.8352 estimate D2E/DX2 ! ! D13 D(2,1,11,12) -179.4094 estimate D2E/DX2 ! ! D14 D(2,1,11,13) 70.8874 estimate D2E/DX2 ! ! D15 D(2,1,11,14) -52.088 estimate D2E/DX2 ! ! D16 D(3,1,11,12) -0.6125 estimate D2E/DX2 ! ! D17 D(3,1,11,13) -110.3157 estimate D2E/DX2 ! ! D18 D(3,1,11,14) 126.7089 estimate D2E/DX2 ! ! D19 D(4,1,11,12) -90.0106 estimate D2E/DX2 ! ! D20 D(4,1,11,13) 160.2862 estimate D2E/DX2 ! ! D21 D(4,1,11,14) 37.3108 estimate D2E/DX2 ! ! D22 D(10,1,11,12) 90.3557 estimate D2E/DX2 ! ! D23 D(10,1,11,13) -19.3475 estimate D2E/DX2 ! ! D24 D(10,1,11,14) -142.323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003688 1.035474 -0.000010 2 6 0 0.000633 1.067750 2.107850 3 6 0 0.000336 1.067749 -2.107869 4 6 0 1.367896 2.579463 -0.000118 5 6 0 -1.472609 2.473617 0.000107 6 8 0 2.121875 3.505997 -0.000190 7 8 0 -2.297106 3.338187 0.000175 8 8 0 -0.000602 1.127279 -3.299086 9 8 0 -0.000155 1.127264 3.299068 10 15 0 -1.855576 -0.689237 0.016239 11 15 0 1.899818 -0.630520 0.000105 12 17 0 2.837105 -1.454699 -2.061503 13 17 0 1.101993 -2.771968 0.765402 14 17 0 3.228299 0.752311 1.459873 15 17 0 -1.126032 -2.305417 -1.610852 16 17 0 -3.465099 -0.537469 -1.771052 17 17 0 -2.533170 -1.428362 2.207714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108109 0.000000 3 C 2.108109 4.215719 0.000000 4 C 2.060331 2.932271 2.932254 0.000000 5 C 2.060997 2.930782 2.930801 2.842476 0.000000 6 O 3.254259 3.858568 3.858535 1.194550 3.739803 7 O 3.255171 3.857043 3.857069 3.742713 1.194687 8 O 3.300356 5.407264 1.192704 3.855492 3.855399 9 O 3.300357 1.192704 5.407265 3.855525 3.855377 10 P 2.536091 3.302628 3.323138 4.590799 3.185996 11 P 2.524054 3.306602 3.306918 3.253757 4.583550 12 Cl 4.298717 5.638424 3.796334 4.762599 6.185106 13 Cl 4.035931 4.214095 4.920646 5.412443 5.893251 14 Cl 3.550993 3.307144 4.821621 2.988504 5.214628 15 Cl 3.877194 5.145520 3.590819 5.716310 5.055143 16 Cl 4.200383 5.443703 3.833981 6.017417 4.021649 17 Cl 4.168955 3.558189 5.592270 6.012944 4.606925 6 7 8 9 10 6 O 0.000000 7 O 4.422166 0.000000 8 O 4.587584 4.587719 0.000000 9 O 4.587645 4.587686 6.598154 0.000000 10 P 5.781036 4.051586 4.210943 4.185598 0.000000 11 P 4.142473 5.776228 4.193581 4.193192 3.755888 12 Cl 5.419324 7.320000 4.031229 6.591835 5.188854 13 Cl 6.406179 7.033736 5.739329 4.778934 3.694080 14 Cl 3.307377 6.272764 5.763167 3.734454 5.477949 15 Cl 6.849501 5.984738 3.987497 6.095754 2.406595 16 Cl 7.120382 4.418389 4.136304 6.362648 2.409980 17 Cl 7.133876 5.258226 6.577998 3.760112 2.409980 11 12 13 14 15 11 P 0.000000 12 Cl 2.409980 0.000000 13 Cl 2.409980 3.568921 0.000000 14 Cl 2.409980 4.174208 4.174208 0.000000 15 Cl 3.815263 4.078389 3.290645 6.143228 0.000000 16 Cl 5.650486 6.375221 5.681981 7.543472 2.936416 17 Cl 5.016122 6.860522 4.135209 6.205572 4.163018 16 17 16 Cl 0.000000 17 Cl 4.182435 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.273852 -0.927250 -0.269393 2 6 0 -0.554306 -1.619333 1.702026 3 6 0 -0.003951 -0.295422 -2.262398 4 6 0 -1.978695 -1.932636 -0.841824 5 6 0 0.767466 -2.652668 -0.701019 6 8 0 -2.939856 -2.554528 -1.182955 7 8 0 1.333165 -3.671842 -0.962827 8 8 0 0.136990 0.024554 -3.402702 9 8 0 -0.724366 -2.047531 2.802148 10 15 0 1.949447 0.094433 0.397582 11 15 0 -1.658156 1.124851 0.223992 12 17 0 -2.073263 2.787317 -1.470675 13 17 0 -0.440848 2.593231 1.697092 14 17 0 -3.477632 -0.203449 1.080222 15 17 0 1.881202 2.277477 -0.613044 16 17 0 3.684004 0.056187 -1.275097 17 17 0 2.503118 -0.119564 2.733317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2120514 0.1766256 0.1577567 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 988.0250500693 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= 17458 LenC2= 3155 LenP2D= 12143. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 8 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.475049115 A.U. after 31 cycles Convg = 0.4097D-09 -V/T = 2.2207 ********************************************************************** 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 -- -19.28681 -19.28427 -19.28418 -19.28194 -10.37995 Alpha occ. eigenvalues -- -10.37842 -10.37830 -10.37642 -2.53832 -1.56548 Alpha occ. eigenvalues -- -1.56433 -1.55941 -1.19093 -1.18851 -1.18805 Alpha occ. eigenvalues -- -1.18655 -0.86674 -0.86066 -0.84349 -0.83843 Alpha occ. eigenvalues -- -0.83494 -0.81028 -0.68182 -0.67143 -0.62156 Alpha occ. eigenvalues -- -0.60644 -0.60408 -0.59939 -0.51515 -0.50576 Alpha occ. eigenvalues -- -0.50546 -0.50407 -0.49931 -0.49738 -0.49119 Alpha occ. eigenvalues -- -0.48956 -0.48874 -0.48601 -0.48343 -0.46261 Alpha occ. eigenvalues -- -0.45647 -0.44727 -0.43907 -0.42683 -0.41436 Alpha occ. eigenvalues -- -0.40878 -0.37890 -0.37020 -0.36626 -0.36442 Alpha occ. eigenvalues -- -0.36109 -0.35958 -0.35470 -0.35125 -0.34884 Alpha occ. eigenvalues -- -0.34594 -0.33877 -0.30529 -0.29710 -0.29203 Alpha occ. eigenvalues -- -0.28863 Alpha virt. eigenvalues -- -0.23819 -0.22263 -0.17772 -0.16633 -0.14127 Alpha virt. eigenvalues -- -0.12810 -0.10985 -0.10772 -0.08036 -0.07918 Alpha virt. eigenvalues -- -0.07272 -0.06674 -0.04870 -0.04669 -0.03090 Alpha virt. eigenvalues -- -0.01978 0.01517 0.02026 0.02702 0.06437 Alpha virt. eigenvalues -- 0.14978 0.18937 0.20921 0.21507 0.24491 Alpha virt. eigenvalues -- 0.25168 0.26706 0.27293 0.27819 0.28832 Alpha virt. eigenvalues -- 0.31691 0.32212 0.35038 0.37210 0.37313 Alpha virt. eigenvalues -- 0.40903 0.41874 0.43192 0.45919 0.46032 Alpha virt. eigenvalues -- 0.46971 0.47734 0.49383 0.50011 0.53686 Alpha virt. eigenvalues -- 0.54692 0.55328 0.57776 0.61049 0.62333 Alpha virt. eigenvalues -- 0.63027 0.63525 0.64497 0.66340 0.67126 Alpha virt. eigenvalues -- 0.67245 0.68234 0.69006 0.69719 0.70550 Alpha virt. eigenvalues -- 0.71353 0.71602 0.72431 0.73090 0.73765 Alpha virt. eigenvalues -- 0.73991 0.74693 0.75539 0.76124 0.76579 Alpha virt. eigenvalues -- 0.77532 0.78844 0.80015 0.81542 0.82221 Alpha virt. eigenvalues -- 0.84007 0.87283 0.88557 0.88777 0.90554 Alpha virt. eigenvalues -- 0.93863 1.15462 1.16167 1.20632 1.60170 Alpha virt. eigenvalues -- 1.73891 1.75217 1.76337 5.65238 6.02440 Alpha virt. eigenvalues -- 6.24103 6.32513 6.80990 6.99938 11.59623 Alpha virt. eigenvalues -- 13.79796 16.68360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.799491 0.031233 0.012275 0.035687 0.040890 0.003309 2 C 0.031233 5.305438 -0.009279 -0.002941 -0.011345 -0.000236 3 C 0.012275 -0.009279 5.308648 -0.014881 -0.006650 -0.000152 4 C 0.035687 -0.002941 -0.014881 5.362912 -0.011728 0.583229 5 C 0.040890 -0.011345 -0.006650 -0.011728 5.338139 -0.000607 6 O 0.003309 -0.000236 -0.000152 0.583229 -0.000607 7.513356 7 O 0.002784 -0.000234 -0.000041 -0.000571 0.580543 0.000045 8 O 0.004910 0.000016 0.592242 -0.000010 -0.000056 0.000030 9 O 0.004987 0.590107 0.000012 0.000025 -0.000079 0.000028 10 P 0.055970 0.004682 0.005743 -0.007623 0.002593 0.000026 11 P 0.059766 0.006517 0.013238 -0.000262 -0.008228 -0.000721 12 Cl -0.024761 -0.000048 0.001434 0.000080 0.000057 0.000004 13 Cl -0.029646 -0.001303 -0.000039 0.000004 0.000115 0.000000 14 Cl -0.015970 -0.015058 -0.000040 -0.026359 0.000735 -0.004448 15 Cl -0.017413 -0.000010 -0.004998 0.000172 0.000319 0.000000 16 Cl -0.026801 -0.000099 0.000389 0.000082 0.000861 0.000000 17 Cl -0.037035 0.002348 -0.000084 0.000107 0.000280 0.000000 7 8 9 10 11 12 1 Mo 0.002784 0.004910 0.004987 0.055970 0.059766 -0.024761 2 C -0.000234 0.000016 0.590107 0.004682 0.006517 -0.000048 3 C -0.000041 0.592242 0.000012 0.005743 0.013238 0.001434 4 C -0.000571 -0.000010 0.000025 -0.007623 -0.000262 0.000080 5 C 0.580543 -0.000056 -0.000079 0.002593 -0.008228 0.000057 6 O 0.000045 0.000030 0.000028 0.000026 -0.000721 0.000004 7 O 7.515042 0.000025 0.000029 -0.001153 0.000030 0.000000 8 O 0.000025 7.496879 0.000000 -0.000781 -0.001140 0.000004 9 O 0.000029 0.000000 7.498927 -0.000958 -0.000905 0.000000 10 P -0.001153 -0.000781 -0.000958 4.148247 0.003147 0.000115 11 P 0.000030 -0.001140 -0.000905 0.003147 4.143130 0.160452 12 Cl 0.000000 0.000004 0.000000 0.000115 0.160452 7.002542 13 Cl 0.000000 0.000000 0.000051 -0.008437 0.143086 -0.021092 14 Cl -0.000001 0.000000 -0.000120 0.000214 0.107566 -0.003254 15 Cl -0.000001 -0.000126 0.000000 0.126291 -0.007297 -0.000213 16 Cl 0.000060 -0.000020 0.000000 0.157610 0.000076 0.000000 17 Cl 0.000003 0.000000 -0.000627 0.151226 -0.000143 0.000000 13 14 15 16 17 1 Mo -0.029646 -0.015970 -0.017413 -0.026801 -0.037035 2 C -0.001303 -0.015058 -0.000010 -0.000099 0.002348 3 C -0.000039 -0.000040 -0.004998 0.000389 -0.000084 4 C 0.000004 -0.026359 0.000172 0.000082 0.000107 5 C 0.000115 0.000735 0.000319 0.000861 0.000280 6 O 0.000000 -0.004448 0.000000 0.000000 0.000000 7 O 0.000000 -0.000001 -0.000001 0.000060 0.000003 8 O 0.000000 0.000000 -0.000126 -0.000020 0.000000 9 O 0.000051 -0.000120 0.000000 0.000000 -0.000627 10 P -0.008437 0.000214 0.126291 0.157610 0.151226 11 P 0.143086 0.107566 -0.007297 0.000076 -0.000143 12 Cl -0.021092 -0.003254 -0.000213 0.000000 0.000000 13 Cl 7.063185 -0.002415 -0.012980 0.000012 -0.000110 14 Cl -0.002415 7.111474 0.000001 0.000000 -0.000002 15 Cl -0.012980 0.000001 7.161984 -0.083871 -0.002691 16 Cl 0.000012 0.000000 -0.083871 7.085562 -0.003797 17 Cl -0.000110 -0.000002 -0.002691 -0.003797 7.033079 Mulliken atomic charges: 1 1 Mo 0.100325 2 C 0.100211 3 C 0.102182 4 C 0.082078 5 C 0.074163 6 O -0.093865 7 O -0.096561 8 O -0.091974 9 O -0.091477 10 P 0.363087 11 P 0.381687 12 Cl -0.115319 13 Cl -0.130428 14 Cl -0.152323 15 Cl -0.159168 16 Cl -0.130062 17 Cl -0.142554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.100325 2 C 0.100211 3 C 0.102182 4 C 0.082078 5 C 0.074163 6 O -0.093865 7 O -0.096561 8 O -0.091974 9 O -0.091477 10 P 0.363087 11 P 0.381687 12 Cl -0.115319 13 Cl -0.130428 14 Cl -0.152323 15 Cl -0.159168 16 Cl -0.130062 17 Cl -0.142554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4683.7531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0897 Y= -1.6668 Z= 0.0038 Tot= 1.9914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -176.1278 YY= -174.0145 ZZ= -174.3755 XY= -3.2372 XZ= 2.5768 YZ= 0.9774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2885 YY= 0.8248 ZZ= 0.4638 XY= -3.2372 XZ= 2.5768 YZ= 0.9774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2684 YYY= -10.9866 ZZZ= -11.8034 XYY= -7.5493 XXY= 6.5867 XXZ= 3.4560 XZZ= -2.5630 YZZ= -1.4236 YYZ= 1.2408 XYZ= -0.2138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4319.8694 YYYY= -3176.0375 ZZZZ= -2444.4821 XXXY= -26.0718 XXXZ= 4.5758 YYYX= 38.4925 YYYZ= -46.5814 ZZZX= 4.9951 ZZZY= 24.6724 XXYY= -1246.8328 XXZZ= -1103.1995 YYZZ= -912.1725 XXYZ= -15.4650 YYXZ= 4.8304 ZZXY= 0.1059 N-N= 9.880250500693D+02 E-N=-3.378870303613D+03 KE= 5.107352118244D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3155 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.012396504 0.028687020 0.001303586 2 6 -0.000494295 0.001378701 0.026463408 3 6 -0.001140907 0.000323308 -0.025874219 4 6 0.013061825 0.019617185 -0.004242509 5 6 -0.013317872 0.015754597 -0.000056418 6 8 -0.025776646 -0.027900988 -0.000495624 7 8 0.024596555 -0.026288775 -0.000151813 8 8 0.000222964 -0.001642875 0.040972107 9 8 -0.000010290 -0.001438855 -0.040444931 10 15 0.004677377 -0.012030621 -0.027525567 11 15 -0.015222386 -0.010785676 -0.009482353 12 17 -0.001641814 0.010903088 0.026972605 13 17 0.021549598 0.019239403 0.002123869 14 17 0.010022861 -0.025925881 -0.006880292 15 17 0.007121066 -0.007313437 0.017789106 16 17 -0.010159841 0.015011696 0.027014784 17 17 -0.001091690 0.002412109 -0.027485739 ------------------------------------------------------------------- Cartesian Forces: Max 0.040972107 RMS 0.017445201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068918411 RMS 0.018742852 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.04002 0.04408 0.04408 Eigenvalues --- 0.04409 0.04409 0.04434 0.04434 0.04434 Eigenvalues --- 0.04434 0.06308 0.08146 0.08661 0.09048 Eigenvalues --- 0.09282 0.09407 0.09589 0.10492 0.10943 Eigenvalues --- 0.11283 0.11283 0.11283 0.11283 0.11283 Eigenvalues --- 0.11371 0.13696 0.13729 0.13729 0.15245 Eigenvalues --- 0.15432 0.15458 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.07539 1.07610 1.08576 1.08576 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 --- 1000.000001000.00000 RFO step: Lambda=-8.34343313D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.09461069 RMS(Int)= 0.00291513 Iteration 2 RMS(Cart)= 0.00353268 RMS(Int)= 0.00065515 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00065514 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00065514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98375 -0.01398 0.00000 -0.03132 -0.03132 3.95243 R2 3.98375 -0.01512 0.00000 -0.03386 -0.03386 3.94989 R3 3.89346 -0.01463 0.00000 -0.03038 -0.03038 3.86308 R4 3.89472 -0.01543 0.00000 -0.03208 -0.03208 3.86264 R5 4.79252 0.00084 0.00000 0.00239 0.00239 4.79491 R6 4.76977 0.01539 0.00000 0.04316 0.04316 4.81293 R7 2.25388 -0.04047 0.00000 -0.01711 -0.01711 2.23678 R8 2.25388 -0.04100 0.00000 -0.01734 -0.01734 2.23655 R9 2.25737 -0.03791 0.00000 -0.01616 -0.01616 2.24121 R10 2.25763 -0.03600 0.00000 -0.01536 -0.01536 2.24227 R11 4.54781 -0.00496 0.00000 -0.01243 -0.01243 4.53538 R12 4.55420 -0.01230 0.00000 -0.03099 -0.03099 4.52321 R13 4.55420 -0.02543 0.00000 -0.06404 -0.06404 4.49016 R14 4.55420 -0.02744 0.00000 -0.06911 -0.06911 4.48509 R15 4.55420 -0.02356 0.00000 -0.05933 -0.05933 4.49488 R16 4.55420 -0.01352 0.00000 -0.03405 -0.03405 4.52015 A1 1.56033 0.00450 0.00000 0.01279 0.01285 1.57319 A2 1.55902 -0.00090 0.00000 -0.00340 -0.00329 1.55573 A3 1.57374 0.00633 0.00000 0.01598 0.01605 1.58979 A4 1.58195 -0.00362 0.00000 -0.00785 -0.00800 1.57394 A5 1.56032 -0.00374 0.00000 -0.01059 -0.01068 1.54964 A6 1.55903 0.00039 0.00000 0.00191 0.00177 1.56080 A7 1.58645 -0.00771 0.00000 -0.01917 -0.01927 1.56718 A8 1.58214 0.00411 0.00000 0.00938 0.00956 1.59170 A9 1.52215 -0.01229 0.00000 -0.01825 -0.01816 1.50398 A10 1.56802 0.00884 0.00000 0.01309 0.01317 1.58119 A11 1.52018 -0.01179 0.00000 -0.01749 -0.01741 1.50277 A12 1.67284 0.01523 0.00000 0.02258 0.02266 1.69549 A13 1.80301 0.00391 0.00000 0.02099 0.02105 1.82406 A14 2.02867 -0.00205 0.00000 -0.00729 -0.00805 2.02062 A15 2.00482 0.01731 0.00000 0.01281 0.01214 2.01696 A16 1.31123 0.02828 0.00000 0.08641 0.08636 1.39759 A17 2.08756 -0.01950 0.00000 -0.03354 -0.03340 2.05415 A18 2.10124 -0.02443 0.00000 -0.04851 -0.04944 2.05180 A19 2.11514 0.00525 0.00000 0.01087 0.01024 2.12537 A20 1.91540 0.03441 0.00000 0.05296 0.05135 1.96675 A21 1.60621 0.06892 0.00000 0.09839 0.09592 1.70212 A22 1.66747 -0.01710 0.00000 -0.01831 -0.01872 1.64875 A23 2.09440 -0.04467 0.00000 -0.06652 -0.06742 2.02698 A24 2.09440 -0.04360 0.00000 -0.07341 -0.07721 2.01718 A25 3.16544 0.00081 0.00000 0.00312 0.00312 3.16856 A26 3.16353 0.00025 0.00000 0.00098 0.00098 3.16452 A27 3.18217 0.00538 0.00000 0.02085 0.02085 3.20302 A28 3.17840 -0.00077 0.00000 -0.00299 -0.00299 3.17541 A29 3.17460 0.00078 0.00000 0.00302 0.00302 3.17762 A30 3.17703 0.00073 0.00000 0.00282 0.00282 3.17986 A31 3.14158 -0.00084 0.00000 -0.00326 -0.00326 3.13832 A32 3.14129 0.00027 0.00000 0.00103 0.00103 3.14232 D1 -2.35320 0.01228 0.00000 0.02756 0.02750 -2.32570 D2 2.53762 -0.02102 0.00000 -0.07817 -0.07815 2.45947 D3 -0.04929 0.00244 0.00000 0.01010 0.00986 -0.03944 D4 0.81291 0.01295 0.00000 0.02924 0.02916 0.84207 D5 -0.57946 -0.02035 0.00000 -0.07650 -0.07649 -0.65595 D6 3.11682 0.00310 0.00000 0.01178 0.01151 3.12833 D7 2.37113 0.01354 0.00000 0.03184 0.03196 2.40309 D8 0.97877 -0.01975 0.00000 -0.07390 -0.07370 0.90507 D9 -1.60815 0.00370 0.00000 0.01438 0.01431 -1.59384 D10 -0.77090 0.00935 0.00000 0.02139 0.02155 -0.74935 D11 -2.16326 -0.02395 0.00000 -0.08434 -0.08410 -2.24736 D12 1.53301 -0.00050 0.00000 0.00394 0.00390 1.53692 D13 -3.13128 0.00156 0.00000 0.00268 0.00258 -3.12871 D14 1.23722 -0.00568 0.00000 -0.02064 -0.01990 1.21732 D15 -0.90911 0.00163 0.00000 0.00100 0.00034 -0.90877 D16 -0.01069 0.00251 0.00000 0.00517 0.00506 -0.00563 D17 -1.92537 -0.00473 0.00000 -0.01815 -0.01742 -1.94279 D18 2.21149 0.00259 0.00000 0.00348 0.00282 2.21430 D19 -1.57098 0.00617 0.00000 0.01564 0.01549 -1.55549 D20 2.79752 -0.00107 0.00000 -0.00768 -0.00699 2.79054 D21 0.65120 0.00624 0.00000 0.01396 0.01325 0.66445 D22 1.57700 -0.00462 0.00000 -0.01285 -0.01286 1.56414 D23 -0.33768 -0.01186 0.00000 -0.03616 -0.03534 -0.37302 D24 -2.48400 -0.00454 0.00000 -0.01453 -0.01510 -2.49911 Item Value Threshold Converged? Maximum Force 0.068918 0.000450 NO RMS Force 0.018743 0.000300 NO Maximum Displacement 0.347790 0.001800 NO RMS Displacement 0.092692 0.001200 NO Predicted change in Energy=-3.474948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.002119 1.031711 -0.000785 2 6 0 -0.005800 1.066733 2.090456 3 6 0 -0.011389 1.058827 -2.090781 4 6 0 1.313158 2.596384 -0.029562 5 6 0 -1.475408 2.448545 0.003689 6 8 0 2.019041 3.549229 -0.049730 7 8 0 -2.302357 3.299472 0.005980 8 8 0 -0.015423 1.117879 -3.272830 9 8 0 -0.005354 1.131803 3.272316 10 15 0 -1.881121 -0.673283 -0.023743 11 15 0 1.930450 -0.626991 0.022375 12 17 0 2.894452 -1.450863 -1.983864 13 17 0 1.286035 -2.775375 0.814112 14 17 0 3.387295 0.609531 1.461160 15 17 0 -1.164340 -2.336974 -1.598052 16 17 0 -3.538302 -0.372911 -1.724555 17 17 0 -2.617522 -1.416299 2.109669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.091538 0.000000 3 C 2.090192 4.181248 0.000000 4 C 2.044256 2.928132 2.892599 0.000000 5 C 2.044021 2.902370 2.908862 2.792680 0.000000 6 O 3.228835 3.852682 3.806657 1.185997 3.664087 7 O 3.230152 3.821562 3.829547 3.683414 1.186561 8 O 3.273206 5.363539 1.183530 3.803931 3.825939 9 O 3.274633 1.183650 5.363597 3.845240 3.818218 10 P 2.537357 3.318783 3.281577 4.571014 3.148200 11 P 2.546891 3.300716 3.328385 3.282362 4.589024 12 Cl 4.299523 5.599092 3.841078 4.764451 6.184774 13 Cl 4.100891 4.249669 4.982250 5.437676 5.964201 14 Cl 3.715326 3.481112 4.936517 3.236029 5.399266 15 Cl 3.905132 5.150973 3.619881 5.739005 5.056039 16 Cl 4.177192 5.394947 3.824018 5.935181 3.899099 17 Cl 4.157777 3.603736 5.528287 6.010673 4.547153 6 7 8 9 10 6 O 0.000000 7 O 4.328968 0.000000 8 O 4.520937 4.554120 0.000000 9 O 4.580187 4.543563 6.545169 0.000000 10 P 5.748177 3.995135 4.152789 4.200101 0.000000 11 P 4.177782 5.773564 4.205874 4.171668 3.812131 12 Cl 5.432139 7.316555 4.089895 6.535019 5.220421 13 Cl 6.425273 7.101648 5.792610 4.793380 3.892515 14 Cl 3.577252 6.459525 5.852142 3.881124 5.621988 15 Cl 6.868667 5.969717 4.007606 6.090661 2.400019 16 Cl 7.005161 4.243667 4.126777 6.301953 2.393582 17 Cl 7.128618 5.173329 6.493403 3.829882 2.376091 11 12 13 14 15 11 P 0.000000 12 Cl 2.373406 0.000000 13 Cl 2.378586 3.488554 0.000000 14 Cl 2.391963 4.044293 4.036279 0.000000 15 Cl 3.889414 4.172269 3.466276 6.225596 0.000000 16 Cl 5.746614 6.527599 5.957424 7.686213 3.083706 17 Cl 5.065950 6.865862 4.331664 6.370430 4.087367 16 17 16 Cl 0.000000 17 Cl 4.078942 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.129572 0.971683 -0.194344 2 6 0 0.384091 1.524133 1.806793 3 6 0 -0.129501 0.480975 -2.209533 4 6 0 1.622949 2.255050 -0.743687 5 6 0 -1.136517 2.557621 -0.438959 6 8 0 2.438476 3.050787 -1.072788 7 8 0 -1.839991 3.500967 -0.591107 8 8 0 -0.269182 0.245052 -3.360869 9 8 0 0.536276 1.879244 2.925616 10 15 0 -1.943023 -0.370596 0.389449 11 15 0 1.819722 -0.910415 0.101898 12 17 0 2.418553 -2.346057 -1.690696 13 17 0 1.003582 -2.667558 1.481765 14 17 0 3.587942 0.400875 1.037527 15 17 0 -1.643768 -2.463502 -0.746456 16 17 0 -3.741341 -0.246102 -1.185285 17 17 0 -2.505160 -0.437102 2.697130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2144016 0.1734933 0.1540131 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 987.4746485260 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= 17458 LenC2= 3155 LenP2D= 12156. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.509632600 A.U. after 28 cycles Convg = 0.5090D-09 -V/T = 2.2204 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3155 LenP2D= 12156. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.011130214 0.020727872 -0.000109740 2 6 0.001307807 0.000814257 0.013199310 3 6 -0.000556869 -0.000459703 -0.013791542 4 6 0.006552270 0.008099252 -0.001826073 5 6 -0.005754449 0.007861868 0.000536427 6 8 -0.013325695 -0.017006346 0.000426632 7 8 0.014425011 -0.015195071 -0.000243142 8 8 0.000200992 -0.000871056 0.023774384 9 8 -0.000279889 -0.000987302 -0.023078613 10 15 0.004959536 -0.010848284 -0.026050614 11 15 -0.009297875 -0.008535316 -0.004066628 12 17 -0.001719060 0.011108478 0.022704195 13 17 0.015537241 0.019818558 0.000801535 14 17 0.000494009 -0.022422968 -0.011618286 15 17 -0.000145420 -0.001184953 0.018002213 16 17 -0.000372730 0.007109676 0.025905943 17 17 -0.000894667 0.001971036 -0.024566001 ------------------------------------------------------------------- Cartesian Forces: Max 0.026050614 RMS 0.012287847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042393687 RMS 0.012868868 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.46D-02 DEPred=-3.47D-02 R= 9.95D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9957D-01 Trust test= 9.95D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18164745 RMS(Int)= 0.01076413 Iteration 2 RMS(Cart)= 0.01234942 RMS(Int)= 0.00286226 Iteration 3 RMS(Cart)= 0.00009438 RMS(Int)= 0.00286194 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00286194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95243 -0.00989 -0.06263 0.00000 -0.06263 3.88980 R2 3.94989 -0.01000 -0.06771 0.00000 -0.06771 3.88218 R3 3.86308 -0.01116 -0.06076 0.00000 -0.06076 3.80233 R4 3.86264 -0.01133 -0.06416 0.00000 -0.06416 3.79848 R5 4.79491 -0.00058 0.00478 0.00000 0.00478 4.79969 R6 4.81293 0.00390 0.08631 0.00000 0.08631 4.89924 R7 2.23678 -0.02310 -0.03422 0.00000 -0.03422 2.20256 R8 2.23655 -0.02379 -0.03467 0.00000 -0.03467 2.20188 R9 2.24121 -0.02160 -0.03232 0.00000 -0.03232 2.20889 R10 2.24227 -0.02095 -0.03071 0.00000 -0.03071 2.21156 R11 4.53538 -0.01103 -0.02486 0.00000 -0.02486 4.51052 R12 4.52321 -0.01726 -0.06198 0.00000 -0.06198 4.46124 R13 4.49016 -0.02240 -0.12808 0.00000 -0.12808 4.36208 R14 4.48509 -0.02375 -0.13823 0.00000 -0.13823 4.34686 R15 4.49488 -0.02184 -0.11865 0.00000 -0.11865 4.37622 R16 4.52015 -0.01828 -0.06809 0.00000 -0.06809 4.45206 A1 1.57319 0.00135 0.02571 0.00000 0.02610 1.59929 A2 1.55573 -0.00018 -0.00657 0.00000 -0.00587 1.54986 A3 1.58979 0.00425 0.03211 0.00000 0.03247 1.62226 A4 1.57394 -0.00353 -0.01600 0.00000 -0.01685 1.55709 A5 1.54964 -0.00110 -0.02136 0.00000 -0.02191 1.52774 A6 1.56080 0.00093 0.00353 0.00000 0.00268 1.56347 A7 1.56718 -0.00447 -0.03853 0.00000 -0.03909 1.52809 A8 1.59170 0.00270 0.01912 0.00000 0.02021 1.61191 A9 1.50398 -0.00248 -0.03633 0.00000 -0.03581 1.46817 A10 1.58119 -0.00325 0.02635 0.00000 0.02683 1.60803 A11 1.50277 -0.00024 -0.03481 0.00000 -0.03423 1.46855 A12 1.69549 0.00612 0.04532 0.00000 0.04570 1.74119 A13 1.82406 0.00991 0.04211 0.00000 0.04215 1.86621 A14 2.02062 -0.00050 -0.01609 0.00000 -0.02020 2.00042 A15 2.01696 0.01697 0.02428 0.00000 0.02095 2.03791 A16 1.39759 0.01563 0.17272 0.00000 0.17177 1.56936 A17 2.05415 -0.02022 -0.06681 0.00000 -0.06610 1.98805 A18 2.05180 -0.02209 -0.09889 0.00000 -0.10421 1.94758 A19 2.12537 0.00309 0.02047 0.00000 0.01811 2.14348 A20 1.96675 0.01944 0.10270 0.00000 0.09404 2.06079 A21 1.70212 0.04239 0.19183 0.00000 0.18042 1.88254 A22 1.64875 -0.00796 -0.03743 0.00000 -0.03855 1.61021 A23 2.02698 -0.03136 -0.13484 0.00000 -0.13771 1.88927 A24 2.01718 -0.03184 -0.15443 0.00000 -0.16993 1.84725 A25 3.16856 -0.00005 0.00624 0.00000 0.00624 3.17480 A26 3.16452 0.00024 0.00197 0.00000 0.00197 3.16649 A27 3.20302 0.00131 0.04170 0.00000 0.04170 3.24472 A28 3.17541 -0.00056 -0.00599 0.00000 -0.00599 3.16942 A29 3.17762 0.00065 0.00603 0.00000 0.00603 3.18365 A30 3.17986 0.00054 0.00565 0.00000 0.00565 3.18551 A31 3.13832 0.00010 -0.00652 0.00000 -0.00652 3.13180 A32 3.14232 0.00035 0.00206 0.00000 0.00206 3.14438 D1 -2.32570 0.00875 0.05501 0.00000 0.05479 -2.27091 D2 2.45947 -0.01345 -0.15630 0.00000 -0.15621 2.30326 D3 -0.03944 0.00297 0.01971 0.00000 0.01819 -0.02125 D4 0.84207 0.00799 0.05832 0.00000 0.05796 0.90003 D5 -0.65595 -0.01421 -0.15299 0.00000 -0.15304 -0.80899 D6 3.12833 0.00221 0.02302 0.00000 0.02136 -3.13350 D7 2.40309 0.00922 0.06391 0.00000 0.06475 2.46784 D8 0.90507 -0.01298 -0.14739 0.00000 -0.14625 0.75883 D9 -1.59384 0.00345 0.02862 0.00000 0.02815 -1.56569 D10 -0.74935 0.00584 0.04310 0.00000 0.04417 -0.70517 D11 -2.24736 -0.01636 -0.16821 0.00000 -0.16682 -2.41418 D12 1.53692 0.00006 0.00781 0.00000 0.00757 1.54449 D13 -3.12871 0.00320 0.00515 0.00000 0.00479 -3.12392 D14 1.21732 -0.00410 -0.03981 0.00000 -0.03712 1.18019 D15 -0.90877 0.00045 0.00067 0.00000 -0.00185 -0.91062 D16 -0.00563 0.00336 0.01011 0.00000 0.00972 0.00409 D17 -1.94279 -0.00394 -0.03484 0.00000 -0.03219 -1.97499 D18 2.21430 0.00061 0.00563 0.00000 0.00308 2.21739 D19 -1.55549 0.00450 0.03099 0.00000 0.03037 -1.52511 D20 2.79054 -0.00280 -0.01397 0.00000 -0.01154 2.77899 D21 0.66445 0.00176 0.02651 0.00000 0.02373 0.68818 D22 1.56414 -0.00068 -0.02573 0.00000 -0.02554 1.53860 D23 -0.37302 -0.00798 -0.07068 0.00000 -0.06745 -0.44047 D24 -2.49911 -0.00342 -0.03021 0.00000 -0.03218 -2.53128 Item Value Threshold Converged? Maximum Force 0.042394 0.000450 NO RMS Force 0.012869 0.000300 NO Maximum Displacement 0.646546 0.001800 NO RMS Displacement 0.175537 0.001200 NO Predicted change in Energy=-3.202193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.010758 1.021990 -0.001545 2 6 0 -0.017091 1.061044 2.056469 3 6 0 -0.030310 1.040288 -2.055730 4 6 0 1.206328 2.622060 -0.085496 5 6 0 -1.477034 2.396863 0.009933 6 8 0 1.813719 3.618961 -0.145282 7 8 0 -2.308073 3.220857 0.015357 8 8 0 -0.039872 1.099123 -3.219387 9 8 0 -0.014649 1.136010 3.219597 10 15 0 -1.927001 -0.641746 -0.106561 11 15 0 1.993913 -0.620380 0.071324 12 17 0 3.005842 -1.437055 -1.826105 13 17 0 1.628173 -2.750275 0.903610 14 17 0 3.656753 0.329476 1.443598 15 17 0 -1.245716 -2.394505 -1.576530 16 17 0 -3.653940 -0.059183 -1.607096 17 17 0 -2.768988 -1.386109 1.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058394 0.000000 3 C 2.054359 4.112272 0.000000 4 C 2.012106 2.919168 2.813022 0.000000 5 C 2.010068 2.846780 2.863611 2.694486 0.000000 6 O 3.177048 3.839598 3.701325 1.168893 3.513783 7 O 3.180087 3.752270 3.772597 3.566475 1.170308 8 O 3.218898 5.276043 1.165183 3.700490 3.765378 9 O 3.223161 1.165543 5.276218 3.823973 3.745699 10 P 2.539889 3.350514 3.197802 4.524448 3.073953 11 P 2.592565 3.288179 3.373374 3.340404 4.599456 12 Cl 4.298348 5.518424 3.925325 4.769107 6.177875 13 Cl 4.211340 4.308379 5.086907 5.478893 6.077335 14 Cl 4.002331 3.795778 5.132736 3.687635 5.717102 15 Cl 3.959563 5.162269 3.674868 5.779414 5.052483 16 Cl 4.125470 5.282356 3.813241 5.755566 3.658670 17 Cl 4.130329 3.685517 5.395588 5.987433 4.425960 6 7 8 9 10 6 O 0.000000 7 O 4.144088 0.000000 8 O 4.385830 4.484424 0.000000 9 O 4.564032 4.457974 6.439139 0.000000 10 P 5.669931 3.883269 4.035043 4.228573 0.000000 11 P 4.248694 5.767609 4.233409 4.126845 3.925005 12 Cl 5.459818 7.302384 4.201167 6.418966 5.284154 13 Cl 6.457690 7.206763 5.882121 4.813093 4.255068 14 Cl 4.091702 6.780789 6.000069 4.157386 5.875762 15 Cl 6.897129 5.932537 4.044561 6.081356 2.386865 16 Cl 6.749885 3.899022 4.123426 6.161971 2.360785 17 Cl 7.090477 5.002509 6.319173 3.957689 2.308314 11 12 13 14 15 11 P 0.000000 12 Cl 2.300259 0.000000 13 Cl 2.315798 3.327741 0.000000 14 Cl 2.355929 3.772966 3.727143 0.000000 15 Cl 4.044519 4.365174 3.812729 6.369886 0.000000 16 Cl 5.918638 6.804351 6.437883 7.931206 3.354730 17 Cl 5.162478 6.878042 4.712556 6.667131 3.935860 16 17 16 Cl 0.000000 17 Cl 3.861568 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.067236 0.981356 -0.090055 2 6 0 0.170464 1.353956 1.920332 3 6 0 -0.332672 0.665327 -2.102531 4 6 0 1.059649 2.575460 -0.577431 5 6 0 -1.580627 2.304037 -0.113183 6 8 0 1.611174 3.563785 -0.869564 7 8 0 -2.440465 3.097667 -0.134431 8 8 0 -0.483665 0.534150 -3.250418 9 8 0 0.308453 1.616860 3.047422 10 15 0 -1.907360 -0.723117 0.309630 11 15 0 2.001997 -0.578496 -0.009238 12 17 0 2.815056 -1.667808 -1.864912 13 17 0 1.832157 -2.553149 1.188601 14 17 0 3.773430 0.621475 0.976914 15 17 0 -1.330104 -2.674370 -0.937971 16 17 0 -3.825003 -0.433842 -1.036577 17 17 0 -2.469095 -1.150257 2.507428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2232421 0.1667230 0.1469287 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 989.5662057708 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= 17458 LenC2= 3162 LenP2D= 12213. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.547140217 A.U. after 20 cycles Convg = 0.4122D-09 -V/T = 2.2194 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12213. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.007910124 0.005542952 -0.001714866 2 6 0.003280865 -0.000506771 -0.013283058 3 6 0.001481768 -0.002427267 0.012253556 4 6 -0.005505435 -0.014656616 0.003400499 5 6 0.009506597 -0.009737498 -0.000071724 6 8 0.008372155 0.011542483 -0.001100754 7 8 -0.008006205 0.008714384 0.000314865 8 8 -0.000271442 0.000868637 -0.014215554 9 8 -0.000857183 0.000629737 0.014398620 10 15 0.005769581 -0.007637761 -0.021481853 11 15 0.001482529 -0.007613507 0.002650118 12 17 -0.000856808 0.010777717 0.010538641 13 17 0.004028684 0.015129844 0.002001878 14 17 -0.010362992 -0.013364505 -0.013527639 15 17 -0.007468674 0.006213412 0.015806499 16 17 0.009045595 -0.003720568 0.020638723 17 17 -0.001728910 0.000245328 -0.016607951 ------------------------------------------------------------------- Cartesian Forces: Max 0.021481853 RMS 0.009236510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020653537 RMS 0.008276403 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.04382 0.04408 0.04409 Eigenvalues --- 0.04419 0.04428 0.04434 0.04434 0.04435 Eigenvalues --- 0.04750 0.05003 0.06049 0.06948 0.09012 Eigenvalues --- 0.09034 0.09047 0.09349 0.09622 0.10745 Eigenvalues --- 0.11283 0.11283 0.11283 0.11339 0.11437 Eigenvalues --- 0.11731 0.13410 0.13729 0.14114 0.15432 Eigenvalues --- 0.15681 0.15775 0.19029 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.27084 1.07562 1.07983 1.08576 1.12617 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 --- 1000.000001000.00000 RFO step: Lambda=-3.16884774D-02 EMin= 2.29997817D-03 Quartic linear search produced a step of 0.64097. Iteration 1 RMS(Cart)= 0.13110189 RMS(Int)= 0.00881542 Iteration 2 RMS(Cart)= 0.01083167 RMS(Int)= 0.00156272 Iteration 3 RMS(Cart)= 0.00004288 RMS(Int)= 0.00156246 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00156246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88980 0.00111 -0.04014 0.02792 -0.01222 3.87758 R2 3.88218 0.00194 -0.04340 0.03469 -0.00871 3.87346 R3 3.80233 -0.00084 -0.03894 0.01233 -0.02661 3.77572 R4 3.79848 -0.00179 -0.04113 0.00424 -0.03689 3.76159 R5 4.79969 -0.00096 0.00307 -0.00832 -0.00526 4.79444 R6 4.89924 -0.00749 0.05532 -0.08887 -0.03355 4.86569 R7 2.20256 0.01441 -0.02193 0.02466 0.00272 2.20528 R8 2.20188 0.01424 -0.02222 0.02468 0.00246 2.20433 R9 2.20889 0.01425 -0.02072 0.02433 0.00361 2.21250 R10 2.21156 0.01182 -0.01969 0.02096 0.00127 2.21283 R11 4.51052 -0.01643 -0.01593 -0.13818 -0.15412 4.35640 R12 4.46124 -0.02065 -0.03973 -0.16907 -0.20879 4.25245 R13 4.36208 -0.01395 -0.08210 -0.09371 -0.17581 4.18627 R14 4.34686 -0.01290 -0.08860 -0.07970 -0.16830 4.17856 R15 4.37622 -0.01383 -0.07605 -0.09231 -0.16836 4.20787 R16 4.45206 -0.02058 -0.04365 -0.16587 -0.20952 4.24254 A1 1.59929 -0.00204 0.01673 -0.01961 -0.00325 1.59604 A2 1.54986 0.00074 -0.00376 0.01037 0.00663 1.55649 A3 1.62226 0.00116 0.02081 0.00085 0.02149 1.64375 A4 1.55709 -0.00194 -0.01080 -0.01487 -0.02593 1.53117 A5 1.52774 0.00160 -0.01404 0.01523 0.00088 1.52861 A6 1.56347 0.00184 0.00171 0.01503 0.01655 1.58002 A7 1.52809 0.00032 -0.02505 0.01127 -0.01411 1.51398 A8 1.61191 -0.00073 0.01295 -0.01108 0.00229 1.61420 A9 1.46817 0.00798 -0.02296 0.04048 0.01781 1.48598 A10 1.60803 -0.01051 0.01720 -0.04551 -0.02801 1.58001 A11 1.46855 0.01026 -0.02194 0.04901 0.02737 1.49592 A12 1.74119 -0.00768 0.02929 -0.04442 -0.01489 1.72631 A13 1.86621 0.01449 0.02702 0.07973 0.10292 1.96913 A14 2.00042 0.00352 -0.01295 0.01097 -0.00635 1.99407 A15 2.03791 0.01550 0.01343 0.04925 0.06031 2.09823 A16 1.56936 0.00051 0.11010 0.02479 0.12919 1.69855 A17 1.98805 -0.01936 -0.04237 -0.07443 -0.11817 1.86988 A18 1.94758 -0.01841 -0.06680 -0.09411 -0.16333 1.78425 A19 2.14348 -0.00351 0.01161 -0.01444 -0.00448 2.13900 A20 2.06079 -0.00040 0.06028 -0.00051 0.05441 2.11520 A21 1.88254 0.01491 0.11564 0.01844 0.13098 2.01352 A22 1.61021 0.00764 -0.02471 0.08376 0.05601 1.66621 A23 1.88927 -0.01160 -0.08827 -0.05356 -0.14116 1.74811 A24 1.84725 -0.01119 -0.10892 -0.03906 -0.15360 1.69365 A25 3.17480 -0.00193 0.00400 -0.03694 -0.03294 3.14186 A26 3.16649 0.00047 0.00126 0.00840 0.00966 3.17614 A27 3.24472 -0.00251 0.02673 -0.04887 -0.02214 3.22258 A28 3.16942 0.00124 -0.00384 0.02756 0.02372 3.19315 A29 3.18365 0.00054 0.00387 0.00782 0.01169 3.19534 A30 3.18551 0.00004 0.00362 -0.00151 0.00212 3.18762 A31 3.13180 -0.00061 -0.00418 -0.01491 -0.01909 3.11271 A32 3.14438 -0.00042 0.00132 -0.01053 -0.00921 3.13517 D1 -2.27091 0.00457 0.03512 0.02848 0.06443 -2.20648 D2 2.30326 -0.00463 -0.10012 -0.04462 -0.14555 2.15772 D3 -0.02125 0.00327 0.01166 0.03666 0.04805 0.02680 D4 0.90003 0.00201 0.03715 0.00358 0.04141 0.94144 D5 -0.80899 -0.00720 -0.09809 -0.06953 -0.16856 -0.97754 D6 -3.13350 0.00071 0.01369 0.01176 0.02503 -3.10847 D7 2.46784 0.00340 0.04150 0.01547 0.05794 2.52577 D8 0.75883 -0.00581 -0.09374 -0.05764 -0.15204 0.60679 D9 -1.56569 0.00209 0.01804 0.02364 0.04155 -1.52413 D10 -0.70517 0.00241 0.02831 0.01127 0.04073 -0.66444 D11 -2.41418 -0.00679 -0.10693 -0.06184 -0.16924 -2.58343 D12 1.54449 0.00111 0.00485 0.01944 0.02435 1.56884 D13 -3.12392 0.00483 0.00307 0.06257 0.06615 -3.05777 D14 1.18019 -0.00300 -0.02380 -0.04750 -0.07087 1.10933 D15 -0.91062 0.00012 -0.00118 -0.01034 -0.01268 -0.92330 D16 0.00409 0.00401 0.00623 0.05603 0.06280 0.06689 D17 -1.97499 -0.00381 -0.02064 -0.05404 -0.07421 -2.04920 D18 2.21739 -0.00069 0.00198 -0.01688 -0.01603 2.20136 D19 -1.52511 0.00285 0.01947 0.04297 0.06304 -1.46208 D20 2.77899 -0.00498 -0.00740 -0.06710 -0.07398 2.70502 D21 0.68818 -0.00186 0.01521 -0.02993 -0.01579 0.67239 D22 1.53860 0.00394 -0.01637 0.06403 0.04834 1.58695 D23 -0.44047 -0.00388 -0.04324 -0.04604 -0.08867 -0.52915 D24 -2.53128 -0.00076 -0.02062 -0.00888 -0.03049 -2.56177 Item Value Threshold Converged? Maximum Force 0.020654 0.000450 NO RMS Force 0.008276 0.000300 NO Maximum Displacement 0.462783 0.001800 NO RMS Displacement 0.128625 0.001200 NO Predicted change in Energy=-2.250645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.034477 1.036307 -0.021134 2 6 0 -0.025626 1.062160 2.030610 3 6 0 -0.027611 1.042345 -2.070863 4 6 0 1.205372 2.601289 -0.096630 5 6 0 -1.483797 2.400653 -0.003600 6 8 0 1.855173 3.572477 -0.169650 7 8 0 -2.294147 3.245716 0.016327 8 8 0 -0.030575 1.102476 -3.235791 9 8 0 -0.051395 1.112314 3.196232 10 15 0 -1.904491 -0.671271 -0.176502 11 15 0 1.969621 -0.576246 0.092561 12 17 0 3.042955 -1.269477 -1.712098 13 17 0 1.774874 -2.594853 1.012081 14 17 0 3.700685 0.127157 1.337119 15 17 0 -1.348681 -2.489993 -1.479491 16 17 0 -3.680903 0.010131 -1.378121 17 17 0 -2.855682 -1.453766 1.664803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.051926 0.000000 3 C 2.049749 4.101521 0.000000 4 C 1.998023 2.899900 2.801455 0.000000 5 C 1.990547 2.838281 2.870375 2.698248 0.000000 6 O 3.166227 3.831480 3.682533 1.170803 3.542522 7 O 3.160538 3.737839 3.787926 3.560151 1.170980 8 O 3.215341 5.266558 1.166483 3.691658 3.774146 9 O 3.218308 1.166984 5.267613 3.826153 3.735039 10 P 2.537107 3.377316 3.169820 4.515227 3.105415 11 P 2.574813 3.228223 3.359937 3.273621 4.560403 12 Cl 4.200784 5.372205 3.860261 4.579222 6.072916 13 Cl 4.186479 4.201541 5.097324 5.343544 6.050259 14 Cl 4.077112 3.903915 5.133429 3.795201 5.817660 15 Cl 4.035929 5.166147 3.817375 5.861453 5.110277 16 Cl 4.023788 5.107570 3.859003 5.677324 3.525788 17 Cl 4.123353 3.804329 5.308837 6.003188 4.418392 6 7 8 9 10 6 O 0.000000 7 O 4.166319 0.000000 8 O 4.365566 4.504831 0.000000 9 O 4.584383 4.437694 6.432064 0.000000 10 P 5.669613 3.941041 4.002123 4.241518 0.000000 11 P 4.158576 5.726510 4.230464 4.070444 3.884607 12 Cl 5.218667 7.201324 4.170659 6.272131 5.214703 13 Cl 6.280040 7.187538 5.913909 4.674276 4.318637 14 Cl 4.188854 6.885340 5.982061 4.301737 5.860591 15 Cl 6.980966 6.002477 4.210442 6.043339 2.305310 16 Cl 6.693194 3.786369 4.238992 5.942461 2.250297 17 Cl 7.128849 5.011779 6.207369 4.098056 2.215280 11 12 13 14 15 11 P 0.000000 12 Cl 2.211200 0.000000 13 Cl 2.226706 3.284175 0.000000 14 Cl 2.245057 3.417735 3.350184 0.000000 15 Cl 4.140640 4.564014 3.996939 6.346562 0.000000 16 Cl 5.868149 6.852679 6.501117 7.866007 3.420549 17 Cl 5.150294 6.799362 4.813540 6.752232 3.637499 16 17 16 Cl 0.000000 17 Cl 3.476114 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.088575 0.993933 -0.015517 2 6 0 0.143936 1.153662 2.016927 3 6 0 -0.306563 0.866676 -2.049665 4 6 0 1.070348 2.591891 -0.324585 5 6 0 -1.581946 2.306497 0.080915 6 8 0 1.667881 3.577775 -0.528953 7 8 0 -2.419186 3.123043 0.139860 8 8 0 -0.439596 0.850665 -3.208427 9 8 0 0.243988 1.278728 3.172868 10 15 0 -1.892784 -0.782682 0.143798 11 15 0 1.980316 -0.538770 -0.028753 12 17 0 2.876985 -1.311212 -1.896566 13 17 0 1.970382 -2.498644 1.028135 14 17 0 3.807014 0.302609 0.969013 15 17 0 -1.408994 -2.662478 -1.099892 16 17 0 -3.816575 -0.241742 -0.890731 17 17 0 -2.603647 -1.475442 2.124259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2344713 0.1671496 0.1457006 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.1204868695 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= 17458 LenC2= 3164 LenP2D= 12234. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.571074334 A.U. after 18 cycles Convg = 0.5375D-09 -V/T = 2.2187 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12234. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.001987970 -0.007299000 -0.001505492 2 6 -0.001936833 -0.000218615 -0.010861956 3 6 -0.000736013 -0.000042023 0.010695017 4 6 -0.003403828 -0.008294442 0.002717211 5 6 0.006249197 -0.004501643 -0.000318776 6 8 0.007604256 0.009751357 -0.000743408 7 8 -0.008997799 0.008642681 0.000429713 8 8 0.000616839 0.000143920 -0.013762556 9 8 0.000734717 0.000492813 0.013315451 10 15 0.010846455 -0.000653264 -0.011287676 11 15 -0.002987982 0.001280213 0.003148328 12 17 0.002648175 0.002851240 -0.007101146 13 17 -0.004630775 -0.002773448 0.004594020 14 17 -0.001059914 0.002339874 -0.001395081 15 17 -0.005030373 0.004482218 0.008236453 16 17 0.001078320 -0.002032136 0.003956441 17 17 -0.002982410 -0.004169745 -0.000116542 ------------------------------------------------------------------- Cartesian Forces: Max 0.013762556 RMS 0.005724698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013750061 RMS 0.005073833 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.39D-02 DEPred=-2.25D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 7.11D-01 DXNew= 8.4853D-01 2.1315D+00 Trust test= 1.06D+00 RLast= 7.11D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.04163 0.04408 0.04409 Eigenvalues --- 0.04411 0.04420 0.04434 0.04434 0.04436 Eigenvalues --- 0.04544 0.04861 0.05251 0.05480 0.09044 Eigenvalues --- 0.09095 0.09188 0.09440 0.10409 0.10806 Eigenvalues --- 0.11283 0.11283 0.11294 0.11320 0.11564 Eigenvalues --- 0.12317 0.13422 0.13728 0.14123 0.15452 Eigenvalues --- 0.15592 0.15772 0.18744 0.24664 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25006 0.25053 Eigenvalues --- 0.26559 1.07569 1.07947 1.08577 1.10721 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 --- 1000.000001000.00000 RFO step: Lambda=-7.10277324D-03 EMin= 2.29990566D-03 Quartic linear search produced a step of 0.08609. Iteration 1 RMS(Cart)= 0.07209736 RMS(Int)= 0.00157536 Iteration 2 RMS(Cart)= 0.00200546 RMS(Int)= 0.00040721 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00040721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87758 0.00246 -0.00105 0.01003 0.00898 3.88656 R2 3.87346 0.00307 -0.00075 0.01397 0.01322 3.88668 R3 3.77572 0.00367 -0.00229 0.01813 0.01584 3.79156 R4 3.76159 0.00484 -0.00318 0.02704 0.02386 3.78545 R5 4.79444 -0.00134 -0.00045 -0.01461 -0.01507 4.77937 R6 4.86569 -0.00704 -0.00289 -0.06265 -0.06554 4.80015 R7 2.20528 0.01330 0.00023 0.01122 0.01145 2.21673 R8 2.20433 0.01375 0.00021 0.01161 0.01182 2.21615 R9 2.21250 0.01236 0.00031 0.01042 0.01073 2.22322 R10 2.21283 0.01247 0.00011 0.01075 0.01086 2.22369 R11 4.35640 -0.00940 -0.01327 -0.07510 -0.08837 4.26803 R12 4.25245 -0.00358 -0.01797 -0.02352 -0.04149 4.21095 R13 4.18627 0.00266 -0.01513 0.02070 0.00557 4.19184 R14 4.17856 0.00619 -0.01449 0.04962 0.03513 4.21369 R15 4.20787 0.00482 -0.01449 0.03987 0.02538 4.23324 R16 4.24254 -0.00086 -0.01804 -0.00025 -0.01829 4.22425 A1 1.59604 -0.00154 -0.00028 -0.01081 -0.01109 1.58495 A2 1.55649 -0.00060 0.00057 -0.00359 -0.00284 1.55366 A3 1.64375 -0.00190 0.00185 -0.01429 -0.01245 1.63130 A4 1.53117 0.00110 -0.00223 0.00512 0.00273 1.53390 A5 1.52861 0.00177 0.00008 0.01367 0.01377 1.54238 A6 1.58002 0.00030 0.00143 -0.00095 0.00034 1.58037 A7 1.51398 0.00169 -0.00122 0.01098 0.00981 1.52379 A8 1.61420 -0.00078 0.00020 -0.00039 -0.00008 1.61412 A9 1.48598 0.00547 0.00153 0.01997 0.02150 1.50748 A10 1.58001 -0.00575 -0.00241 -0.02308 -0.02549 1.55453 A11 1.49592 0.00854 0.00236 0.03303 0.03541 1.53132 A12 1.72631 -0.00848 -0.00128 -0.03131 -0.03260 1.69370 A13 1.96913 0.00858 0.00886 0.03994 0.04759 2.01672 A14 1.99407 0.00254 -0.00055 0.01897 0.01724 2.01131 A15 2.09823 0.00645 0.00519 0.01109 0.01656 2.11479 A16 1.69855 -0.00315 0.01112 0.01801 0.02670 1.72525 A17 1.86988 -0.01134 -0.01017 -0.05805 -0.06804 1.80184 A18 1.78425 -0.00652 -0.01406 -0.03623 -0.05003 1.73422 A19 2.13900 -0.00628 -0.00039 -0.02438 -0.02517 2.11383 A20 2.11520 -0.00849 0.00468 -0.02084 -0.01620 2.09901 A21 2.01352 -0.00250 0.01128 -0.01890 -0.00807 2.00546 A22 1.66621 0.01181 0.00482 0.05891 0.06369 1.72990 A23 1.74811 0.00380 -0.01215 -0.00356 -0.01635 1.73176 A24 1.69365 0.00660 -0.01322 0.02666 0.01340 1.70705 A25 3.14186 0.00161 -0.00284 0.04197 0.03913 3.18099 A26 3.17614 -0.00190 0.00083 -0.04120 -0.04037 3.13578 A27 3.22258 -0.00199 -0.00191 -0.02891 -0.03081 3.19177 A28 3.19315 -0.00110 0.00204 -0.03085 -0.02881 3.16434 A29 3.19534 -0.00120 0.00101 -0.02549 -0.02449 3.17085 A30 3.18762 -0.00009 0.00018 -0.00048 -0.00029 3.18733 A31 3.11271 0.00001 -0.00164 0.00437 0.00273 3.11543 A32 3.13517 -0.00043 -0.00079 -0.00568 -0.00647 3.12870 D1 -2.20648 0.00146 0.00555 0.00515 0.01107 -2.19541 D2 2.15772 -0.00156 -0.01253 -0.05430 -0.06744 2.09028 D3 0.02680 -0.00027 0.00414 -0.02960 -0.02556 0.00123 D4 0.94144 0.00160 0.00357 0.00890 0.01287 0.95431 D5 -0.97754 -0.00142 -0.01451 -0.05055 -0.06564 -1.04318 D6 -3.10847 -0.00013 0.00215 -0.02585 -0.02376 -3.13223 D7 2.52577 0.00128 0.00499 0.00521 0.01078 2.53656 D8 0.60679 -0.00174 -0.01309 -0.05424 -0.06773 0.53906 D9 -1.52413 -0.00045 0.00358 -0.02955 -0.02585 -1.54999 D10 -0.66444 0.00170 0.00351 0.00599 0.01007 -0.65437 D11 -2.58343 -0.00132 -0.01457 -0.05346 -0.06844 -2.65187 D12 1.56884 -0.00003 0.00210 -0.02877 -0.02657 1.54227 D13 -3.05777 0.00165 0.00569 0.00854 0.01413 -3.04364 D14 1.10933 -0.00109 -0.00610 -0.03667 -0.04277 1.06655 D15 -0.92330 -0.00123 -0.00109 -0.04035 -0.04134 -0.96464 D16 0.06689 0.00187 0.00541 0.01136 0.01666 0.08356 D17 -2.04920 -0.00087 -0.00639 -0.03385 -0.04023 -2.08943 D18 2.20136 -0.00101 -0.00138 -0.03753 -0.03880 2.16256 D19 -1.46208 0.00035 0.00543 -0.00133 0.00399 -1.45808 D20 2.70502 -0.00239 -0.00637 -0.04654 -0.05290 2.65211 D21 0.67239 -0.00253 -0.00136 -0.05022 -0.05147 0.62092 D22 1.58695 0.00315 0.00416 0.02131 0.02536 1.61231 D23 -0.52915 0.00041 -0.00763 -0.02390 -0.03153 -0.56068 D24 -2.56177 0.00027 -0.00262 -0.02758 -0.03010 -2.59188 Item Value Threshold Converged? Maximum Force 0.013750 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 0.221273 0.001800 NO RMS Displacement 0.072241 0.001200 NO Predicted change in Energy=-4.164791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.042560 1.050641 -0.038787 2 6 0 -0.062229 1.064204 2.017752 3 6 0 -0.014360 1.068327 -2.095260 4 6 0 1.256234 2.579731 -0.064844 5 6 0 -1.484074 2.441547 -0.027412 6 8 0 1.972266 3.512298 -0.106313 7 8 0 -2.312488 3.277012 -0.007161 8 8 0 0.032486 1.106162 -3.266452 9 8 0 -0.057063 1.122032 3.189360 10 15 0 -1.866301 -0.694424 -0.197657 11 15 0 1.918685 -0.558902 0.084299 12 17 0 2.999079 -1.201659 -1.757326 13 17 0 1.680193 -2.555803 1.071068 14 17 0 3.658538 0.167395 1.285264 15 17 0 -1.363405 -2.519632 -1.429217 16 17 0 -3.706845 -0.049850 -1.275814 17 17 0 -2.796862 -1.551660 1.624355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.056678 0.000000 3 C 2.056743 4.113293 0.000000 4 C 2.006405 2.893505 2.832198 0.000000 5 C 2.003176 2.846298 2.884751 2.744045 0.000000 6 O 3.181798 3.826746 3.724995 1.176479 3.619256 7 O 3.179671 3.749727 3.810491 3.636661 1.176725 8 O 3.229015 5.285220 1.172739 3.730853 3.817667 9 O 3.228969 1.173045 5.285066 3.799931 3.758338 10 P 2.529134 3.354919 3.184003 4.526361 3.163762 11 P 2.540129 3.208853 3.336917 3.211245 4.538055 12 Cl 4.156656 5.362552 3.787855 4.494542 6.030274 13 Cl 4.148023 4.127554 5.102104 5.276717 6.016041 14 Cl 4.028816 3.896783 5.072455 3.662406 5.774197 15 Cl 4.052749 5.139897 3.890628 5.893006 5.156831 16 Cl 4.020983 5.037055 3.944142 5.745720 3.564587 17 Cl 4.138139 3.804698 5.333122 6.029044 4.516353 6 7 8 9 10 6 O 0.000000 7 O 4.292354 0.000000 8 O 4.420262 4.564480 0.000000 9 O 4.548957 4.466389 6.456453 0.000000 10 P 5.695563 4.000959 4.032989 4.247909 0.000000 11 P 4.076011 5.711867 4.190193 4.046051 3.797892 12 Cl 5.099174 7.164797 4.050206 6.261728 5.134371 13 Cl 6.188165 7.150232 5.910923 4.586032 4.201430 14 Cl 3.996045 6.855161 5.894714 4.282827 5.784949 15 Cl 7.018614 6.043516 4.297711 6.024907 2.258546 16 Cl 6.805067 3.823837 4.391081 5.884896 2.228341 17 Cl 7.168226 5.119818 6.244134 4.135743 2.218226 11 12 13 14 15 11 P 0.000000 12 Cl 2.229791 0.000000 13 Cl 2.240136 3.401908 0.000000 14 Cl 2.235377 3.400963 3.372764 0.000000 15 Cl 4.111850 4.569023 3.939064 6.309393 0.000000 16 Cl 5.809960 6.821138 6.388101 7.800974 3.408088 17 Cl 5.059025 6.719464 4.621521 6.688971 3.509426 16 17 16 Cl 0.000000 17 Cl 3.390351 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.036451 1.011147 -0.004041 2 6 0 0.147514 1.085981 2.043026 3 6 0 -0.211506 0.967408 -2.052853 4 6 0 1.273633 2.517404 -0.205364 5 6 0 -1.451139 2.425107 0.105899 6 8 0 1.994400 3.436528 -0.346100 7 8 0 -2.262299 3.274207 0.181597 8 8 0 -0.280202 0.969742 -3.223576 9 8 0 0.269276 1.178418 3.206067 10 15 0 -1.890022 -0.707879 0.071733 11 15 0 1.905761 -0.625817 -0.024595 12 17 0 2.790105 -1.340415 -1.942733 13 17 0 1.739461 -2.588436 1.042492 14 17 0 3.765352 0.107282 0.976105 15 17 0 -1.535704 -2.576750 -1.145974 16 17 0 -3.819417 -0.065610 -0.839546 17 17 0 -2.647183 -1.495441 2.002272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2346248 0.1697749 0.1471891 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.1741235361 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= 17458 LenC2= 3162 LenP2D= 12225. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -623.575816750 A.U. after 17 cycles Convg = 0.5803D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.001663608 -0.002324843 -0.000989319 2 6 0.001504786 0.001022325 -0.000376986 3 6 0.002715537 -0.000310583 0.000725085 4 6 0.001332736 -0.000036963 0.000801614 5 6 -0.002022233 0.000452048 -0.000183671 6 8 0.000076598 -0.000065868 0.000175665 7 8 0.000841680 0.000284907 0.000078096 8 8 -0.001116831 0.000328892 -0.001046678 9 8 -0.000941333 -0.000503734 0.000763466 10 15 0.007003802 0.000782141 -0.003444033 11 15 -0.001971663 -0.000222225 0.000489485 12 17 0.000080667 0.000534258 -0.001941385 13 17 -0.001633832 -0.000126187 0.000599824 14 17 0.000451141 0.001608711 0.000312944 15 17 -0.002165297 0.001162091 0.002854649 16 17 -0.001581065 0.000355863 -0.000929256 17 17 -0.000911086 -0.002940835 0.002110502 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003802 RMS 0.001654858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004685680 RMS 0.001706241 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.74D-03 DEPred=-4.16D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.4270D+00 8.4851D-01 Trust test= 1.14D+00 RLast= 2.83D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.04087 0.04405 0.04410 Eigenvalues --- 0.04413 0.04424 0.04434 0.04438 0.04452 Eigenvalues --- 0.04789 0.04927 0.05527 0.05590 0.08769 Eigenvalues --- 0.09121 0.09302 0.09414 0.10449 0.10583 Eigenvalues --- 0.11007 0.11184 0.11283 0.11284 0.11622 Eigenvalues --- 0.12095 0.13572 0.13729 0.14167 0.15296 Eigenvalues --- 0.15432 0.15711 0.18719 0.20348 0.24997 Eigenvalues --- 0.24999 0.25000 0.25003 0.25041 0.25174 Eigenvalues --- 0.25531 1.07587 1.08054 1.08575 1.12235 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 --- 1000.000001000.00000 RFO step: Lambda=-1.72540752D-03 EMin= 2.30002300D-03 Quartic linear search produced a step of 0.32008. Iteration 1 RMS(Cart)= 0.07148125 RMS(Int)= 0.00138656 Iteration 2 RMS(Cart)= 0.00171025 RMS(Int)= 0.00022701 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00022701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88656 0.00038 0.00287 0.00022 0.00309 3.88965 R2 3.88668 0.00035 0.00423 -0.00067 0.00356 3.89024 R3 3.79156 0.00082 0.00507 0.00305 0.00812 3.79967 R4 3.78545 0.00136 0.00764 0.00693 0.01456 3.80002 R5 4.77937 -0.00129 -0.00482 -0.01647 -0.02129 4.75808 R6 4.80015 -0.00354 -0.02098 -0.03815 -0.05913 4.74102 R7 2.21673 0.00073 0.00367 -0.00027 0.00339 2.22013 R8 2.21615 0.00101 0.00378 0.00000 0.00378 2.21994 R9 2.22322 -0.00001 0.00343 -0.00112 0.00231 2.22553 R10 2.22369 -0.00039 0.00348 -0.00159 0.00189 2.22558 R11 4.26803 -0.00298 -0.02829 -0.02092 -0.04921 4.21882 R12 4.21095 0.00186 -0.01328 0.02703 0.01375 4.22471 R13 4.19184 0.00325 0.00178 0.03423 0.03601 4.22785 R14 4.21369 0.00149 0.01124 0.00884 0.02009 4.23378 R15 4.23324 0.00055 0.00812 -0.00007 0.00806 4.24130 R16 4.22425 0.00104 -0.00585 0.01387 0.00801 4.23226 A1 1.58495 -0.00109 -0.00355 -0.01203 -0.01555 1.56939 A2 1.55366 0.00004 -0.00091 0.00234 0.00159 1.55525 A3 1.63130 -0.00086 -0.00399 -0.00653 -0.01052 1.62078 A4 1.53390 0.00047 0.00087 0.00161 0.00233 1.53622 A5 1.54238 0.00037 0.00441 0.00279 0.00713 1.54951 A6 1.58037 0.00030 0.00011 0.00170 0.00153 1.58190 A7 1.52379 0.00166 0.00314 0.01640 0.01947 1.54326 A8 1.61412 -0.00086 -0.00003 -0.00633 -0.00605 1.60807 A9 1.50748 0.00286 0.00688 0.01232 0.01923 1.52671 A10 1.55453 -0.00181 -0.00816 -0.00769 -0.01582 1.53871 A11 1.53132 0.00349 0.01133 0.01416 0.02553 1.55686 A12 1.69370 -0.00468 -0.01044 -0.02005 -0.03048 1.66323 A13 2.01672 0.00457 0.01523 0.01575 0.03047 2.04719 A14 2.01131 -0.00032 0.00552 0.00507 0.00997 2.02129 A15 2.11479 0.00107 0.00530 -0.00258 0.00296 2.11775 A16 1.72525 -0.00174 0.00855 -0.00379 0.00357 1.72882 A17 1.80184 -0.00469 -0.02178 -0.02604 -0.04757 1.75428 A18 1.73422 -0.00016 -0.01601 0.00889 -0.00699 1.72723 A19 2.11383 -0.00198 -0.00806 -0.00809 -0.01637 2.09746 A20 2.09901 -0.00286 -0.00518 -0.01137 -0.01650 2.08251 A21 2.00546 -0.00185 -0.00258 -0.01133 -0.01423 1.99123 A22 1.72990 0.00344 0.02039 0.00956 0.03004 1.75994 A23 1.73176 0.00208 -0.00523 0.01112 0.00539 1.73715 A24 1.70705 0.00304 0.00429 0.01930 0.02359 1.73064 A25 3.18099 -0.00235 0.01253 -0.07248 -0.05996 3.12104 A26 3.13578 0.00243 -0.01292 0.07664 0.06372 3.19949 A27 3.19177 -0.00023 -0.00986 0.00179 -0.00807 3.18370 A28 3.16434 0.00178 -0.00922 0.05407 0.04485 3.20918 A29 3.17085 0.00039 -0.00784 0.01587 0.00803 3.17888 A30 3.18733 -0.00080 -0.00009 -0.02219 -0.02229 3.16505 A31 3.11543 0.00029 0.00087 0.00943 0.01031 3.12574 A32 3.12870 -0.00007 -0.00207 0.00040 -0.00167 3.12703 D1 -2.19541 0.00070 0.00354 -0.01993 -0.01624 -2.21165 D2 2.09028 -0.00010 -0.02159 -0.03023 -0.05216 2.03812 D3 0.00123 -0.00051 -0.00818 -0.04589 -0.05420 -0.05297 D4 0.95431 0.00034 0.00412 -0.02378 -0.01960 0.93471 D5 -1.04318 -0.00046 -0.02101 -0.03407 -0.05552 -1.09870 D6 -3.13223 -0.00087 -0.00761 -0.04974 -0.05756 3.09340 D7 2.53656 0.00041 0.00345 -0.02341 -0.01955 2.51700 D8 0.53906 -0.00039 -0.02168 -0.03370 -0.05547 0.48359 D9 -1.54999 -0.00079 -0.00827 -0.04937 -0.05751 -1.60750 D10 -0.65437 0.00081 0.00322 -0.02024 -0.01661 -0.67098 D11 -2.65187 0.00001 -0.02191 -0.03054 -0.05252 -2.70439 D12 1.54227 -0.00040 -0.00850 -0.04620 -0.05456 1.48770 D13 -3.04364 0.00034 0.00452 -0.02820 -0.02378 -3.06742 D14 1.06655 0.00024 -0.01369 -0.02172 -0.03540 1.03116 D15 -0.96464 -0.00011 -0.01323 -0.02980 -0.04294 -1.00759 D16 0.08356 -0.00038 0.00533 -0.03742 -0.03219 0.05137 D17 -2.08943 -0.00049 -0.01288 -0.03094 -0.04381 -2.13324 D18 2.16256 -0.00084 -0.01242 -0.03901 -0.05136 2.11120 D19 -1.45808 -0.00068 0.00128 -0.03998 -0.03884 -1.49692 D20 2.65211 -0.00079 -0.01693 -0.03351 -0.05045 2.60166 D21 0.62092 -0.00114 -0.01648 -0.04158 -0.05800 0.56292 D22 1.61231 0.00101 0.00812 -0.02242 -0.01436 1.59795 D23 -0.56068 0.00090 -0.01009 -0.01594 -0.02598 -0.58666 D24 -2.59188 0.00055 -0.00964 -0.02402 -0.03353 -2.62540 Item Value Threshold Converged? Maximum Force 0.004686 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.223645 0.001800 NO RMS Displacement 0.072018 0.001200 NO Predicted change in Energy=-1.239545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.042364 1.060974 -0.055582 2 6 0 -0.083246 1.076362 2.002269 3 6 0 0.024338 1.085147 -2.112988 4 6 0 1.296728 2.560780 -0.037373 5 6 0 -1.481824 2.465090 -0.063412 6 8 0 2.044009 3.471005 -0.043694 7 8 0 -2.267989 3.341912 -0.050593 8 8 0 0.022760 1.157814 -3.285478 9 8 0 -0.147120 1.092243 3.175264 10 15 0 -1.822011 -0.714030 -0.203502 11 15 0 1.878143 -0.547495 0.081339 12 17 0 2.921848 -1.216713 -1.784757 13 17 0 1.595415 -2.509709 1.133531 14 17 0 3.636772 0.224566 1.233307 15 17 0 -1.358548 -2.529834 -1.416819 16 17 0 -3.727102 -0.101670 -1.200313 17 17 0 -2.678515 -1.659024 1.634652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058315 0.000000 3 C 2.058628 4.116672 0.000000 4 C 2.010700 2.875406 2.846866 0.000000 5 C 2.010883 2.855104 2.893705 2.780321 0.000000 6 O 3.187686 3.800722 3.748782 1.177701 3.666572 7 O 3.186865 3.757666 3.821155 3.649321 1.177725 8 O 3.232003 5.289436 1.174741 3.760518 3.788728 9 O 3.232696 1.174841 5.291036 3.816063 3.762335 10 P 2.517869 3.330801 3.208142 4.525319 3.200337 11 P 2.508838 3.189660 3.304116 3.164413 4.515086 12 Cl 4.118793 5.350733 3.715085 4.468089 5.992581 13 Cl 4.104399 4.053704 5.092264 5.212494 5.970821 14 Cl 3.987086 3.892992 4.998796 3.542362 5.735979 15 Cl 4.059460 5.130420 3.932571 5.904889 5.176503 16 Cl 4.029820 4.992191 4.039160 5.803442 3.594729 17 Cl 4.147840 3.788522 5.374075 6.033652 4.617771 6 7 8 9 10 6 O 0.000000 7 O 4.313935 0.000000 8 O 4.466035 4.525737 0.000000 9 O 4.563031 4.468249 6.463308 0.000000 10 P 5.699664 4.083251 4.050377 4.181381 0.000000 11 P 4.023865 5.686414 4.205471 4.045096 3.714837 12 Cl 5.077066 7.121993 4.036738 6.273090 5.025660 13 Cl 6.111959 7.111224 5.954125 4.492122 4.085453 14 Cl 3.834970 6.799444 5.861011 4.340726 5.722210 15 Cl 7.033700 6.096807 4.358744 5.972790 2.232505 16 Cl 6.885310 3.912687 4.471653 5.778181 2.235618 17 Cl 7.171908 5.293197 6.280059 4.043626 2.237280 11 12 13 14 15 11 P 0.000000 12 Cl 2.240421 0.000000 13 Cl 2.244399 3.456540 0.000000 14 Cl 2.239616 3.420103 3.413701 0.000000 15 Cl 4.080480 4.492378 3.902639 6.289921 0.000000 16 Cl 5.767163 6.767085 6.290840 7.762446 3.398957 17 Cl 4.940790 6.576630 4.386486 6.602411 3.436873 16 17 16 Cl 0.000000 17 Cl 3.400281 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.009903 1.023816 -0.008497 2 6 0 -0.164406 1.032167 -2.060988 3 6 0 0.116659 1.053506 2.046022 4 6 0 -1.427321 2.445722 0.101156 5 6 0 1.342228 2.506798 -0.135595 6 8 0 -2.220896 3.312433 0.178817 7 8 0 2.072871 3.426439 -0.221938 8 8 0 0.224808 1.131453 3.213175 9 8 0 -0.212551 1.046310 -3.234757 10 15 0 1.873189 -0.647449 -0.030882 11 15 0 -1.840803 -0.690871 0.035381 12 17 0 -2.664198 -1.409357 1.991215 13 17 0 -1.548259 -2.638789 -1.040426 14 17 0 -3.741124 -0.024309 -0.944594 15 17 0 1.629670 -2.480964 1.219319 16 17 0 3.826220 0.075744 0.781921 17 17 0 2.604357 -1.551013 -1.942527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2333350 0.1730004 0.1490686 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4484191241 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= 17458 LenC2= 3164 LenP2D= 12227. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576483138 A.U. after 23 cycles Convg = 0.6068D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.004200630 -0.002514842 0.001105061 2 6 -0.005017197 -0.001557945 0.002895437 3 6 -0.004523132 0.001855260 -0.003087916 4 6 0.000864718 0.004106104 -0.000539511 5 6 -0.000235851 0.004967899 -0.000483956 6 8 -0.001966229 -0.003046469 0.000206477 7 8 0.001178077 -0.003652419 -0.000061334 8 8 0.002019008 -0.000934949 0.003151257 9 8 0.002056962 0.000968598 -0.003169349 10 15 0.000742938 0.001185106 0.001164313 11 15 0.000026202 -0.000501891 -0.000477592 12 17 -0.000399324 -0.000318567 0.000968009 13 17 0.000654852 0.001016584 -0.000622161 14 17 0.000461800 -0.000734130 0.000141160 15 17 -0.000062075 -0.001244954 -0.000797801 16 17 -0.000581595 0.000482605 -0.000551888 17 17 0.000580216 -0.000075991 0.000159795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017197 RMS 0.002012418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004579474 RMS 0.001464691 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -6.66D-04 DEPred=-1.24D-03 R= 5.38D-01 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.4270D+00 8.0446D-01 Trust test= 5.38D-01 RLast= 2.68D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.03873 0.04407 0.04413 Eigenvalues --- 0.04417 0.04433 0.04436 0.04440 0.04489 Eigenvalues --- 0.04881 0.05008 0.05717 0.06469 0.08584 Eigenvalues --- 0.09199 0.09510 0.09617 0.10166 0.10488 Eigenvalues --- 0.11008 0.11281 0.11284 0.11570 0.11972 Eigenvalues --- 0.12578 0.13729 0.13789 0.14175 0.15040 Eigenvalues --- 0.15398 0.15639 0.18419 0.20558 0.24997 Eigenvalues --- 0.24999 0.25001 0.25021 0.25148 0.25377 Eigenvalues --- 0.26444 1.07587 1.08042 1.08575 1.15644 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 --- 1000.000001000.00000 RFO step: Lambda=-6.83127778D-04 EMin= 2.29446008D-03 Quartic linear search produced a step of -0.30094. Iteration 1 RMS(Cart)= 0.03870865 RMS(Int)= 0.00070629 Iteration 2 RMS(Cart)= 0.00077841 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88965 -0.00022 -0.00093 0.00193 0.00100 3.89065 R2 3.89024 -0.00014 -0.00107 0.00262 0.00155 3.89179 R3 3.79967 0.00005 -0.00244 0.00503 0.00258 3.80226 R4 3.80002 0.00025 -0.00438 0.00859 0.00420 3.80422 R5 4.75808 -0.00073 0.00641 -0.01629 -0.00988 4.74820 R6 4.74102 0.00092 0.01780 -0.02420 -0.00640 4.73462 R7 2.22013 -0.00326 -0.00102 -0.00014 -0.00116 2.21896 R8 2.21994 -0.00321 -0.00114 0.00009 -0.00105 2.21889 R9 2.22553 -0.00360 -0.00069 -0.00093 -0.00162 2.22391 R10 2.22558 -0.00351 -0.00057 -0.00119 -0.00175 2.22382 R11 4.21882 0.00143 0.01481 -0.01593 -0.00112 4.21770 R12 4.22471 0.00087 -0.00414 0.01056 0.00642 4.23113 R13 4.22785 -0.00006 -0.01084 0.01719 0.00636 4.23421 R14 4.23378 -0.00090 -0.00605 0.00301 -0.00304 4.23074 R15 4.24130 -0.00126 -0.00242 -0.00574 -0.00817 4.23313 R16 4.23226 0.00018 -0.00241 0.00241 0.00000 4.23226 A1 1.56939 0.00108 0.00468 -0.00232 0.00235 1.57174 A2 1.55525 -0.00069 -0.00048 -0.00334 -0.00382 1.55143 A3 1.62078 -0.00118 0.00316 -0.01243 -0.00923 1.61155 A4 1.53622 0.00136 -0.00070 0.01025 0.00956 1.54578 A5 1.54951 0.00040 -0.00215 0.00707 0.00494 1.55445 A6 1.58190 -0.00144 -0.00046 -0.00861 -0.00901 1.57289 A7 1.54326 -0.00044 -0.00586 0.00704 0.00123 1.54448 A8 1.60807 0.00089 0.00182 0.00211 0.00385 1.61193 A9 1.52671 -0.00252 -0.00579 0.00271 -0.00308 1.52363 A10 1.53871 0.00238 0.00476 -0.00123 0.00353 1.54224 A11 1.55686 -0.00003 -0.00768 0.01269 0.00500 1.56186 A12 1.66323 0.00015 0.00917 -0.01516 -0.00599 1.65724 A13 2.04719 0.00120 -0.00917 0.01778 0.00867 2.05586 A14 2.02129 -0.00069 -0.00300 0.00249 -0.00042 2.02087 A15 2.11775 -0.00107 -0.00089 -0.00054 -0.00146 2.11629 A16 1.72882 -0.00026 -0.00107 -0.00161 -0.00252 1.72630 A17 1.75428 -0.00018 0.01431 -0.02368 -0.00940 1.74487 A18 1.72723 0.00116 0.00210 0.00158 0.00367 1.73090 A19 2.09746 0.00060 0.00493 -0.00595 -0.00099 2.09647 A20 2.08251 0.00052 0.00497 -0.00869 -0.00372 2.07878 A21 1.99123 0.00186 0.00428 -0.00048 0.00385 1.99508 A22 1.75994 -0.00105 -0.00904 0.01000 0.00095 1.76089 A23 1.73715 -0.00113 -0.00162 0.00268 0.00113 1.73828 A24 1.73064 -0.00152 -0.00710 0.00641 -0.00068 1.72997 A25 3.12104 0.00458 0.01804 0.03923 0.05728 3.17831 A26 3.19949 -0.00451 -0.01917 -0.03757 -0.05674 3.14275 A27 3.18370 -0.00094 0.00243 -0.02094 -0.01851 3.16519 A28 3.20918 -0.00347 -0.01350 -0.03018 -0.04368 3.16551 A29 3.17888 -0.00096 -0.00242 -0.01008 -0.01250 3.16638 A30 3.16505 0.00110 0.00671 0.00591 0.01262 3.17766 A31 3.12574 0.00029 -0.00310 0.00908 0.00598 3.13172 A32 3.12703 -0.00009 0.00050 -0.00267 -0.00217 3.12486 D1 -2.21165 -0.00110 0.00489 -0.04441 -0.03955 -2.25120 D2 2.03812 -0.00113 0.01570 -0.05841 -0.04268 1.99544 D3 -0.05297 -0.00120 0.01631 -0.06270 -0.04638 -0.09935 D4 0.93471 0.00101 0.00590 -0.03282 -0.02690 0.90781 D5 -1.09870 0.00098 0.01671 -0.04682 -0.03003 -1.12873 D6 3.09340 0.00091 0.01732 -0.05111 -0.03373 3.05966 D7 2.51700 -0.00043 0.00588 -0.04189 -0.03606 2.48094 D8 0.48359 -0.00046 0.01669 -0.05589 -0.03919 0.44440 D9 -1.60750 -0.00052 0.01731 -0.06018 -0.04289 -1.65039 D10 -0.67098 0.00016 0.00500 -0.03595 -0.03102 -0.70200 D11 -2.70439 0.00013 0.01581 -0.04996 -0.03415 -2.73854 D12 1.48770 0.00006 0.01642 -0.05425 -0.03785 1.44985 D13 -3.06742 -0.00128 0.00716 -0.04174 -0.03459 -3.10201 D14 1.03116 -0.00083 0.01065 -0.04154 -0.03091 1.00025 D15 -1.00759 -0.00072 0.01292 -0.04323 -0.03033 -1.03792 D16 0.05137 0.00014 0.00969 -0.03738 -0.02767 0.02370 D17 -2.13324 0.00059 0.01318 -0.03718 -0.02399 -2.15723 D18 2.11120 0.00070 0.01546 -0.03887 -0.02341 2.08779 D19 -1.49692 -0.00032 0.01169 -0.04435 -0.03263 -1.52955 D20 2.60166 0.00013 0.01518 -0.04414 -0.02895 2.57270 D21 0.56292 0.00024 0.01745 -0.04583 -0.02838 0.53454 D22 1.59795 -0.00021 0.00432 -0.03065 -0.02632 1.57163 D23 -0.58666 0.00024 0.00782 -0.03045 -0.02264 -0.60930 D24 -2.62540 0.00035 0.01009 -0.03213 -0.02206 -2.64747 Item Value Threshold Converged? Maximum Force 0.004579 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.114158 0.001800 NO RMS Displacement 0.038759 0.001200 NO Predicted change in Energy=-5.074068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.042654 1.064363 -0.056339 2 6 0 -0.113968 1.076926 2.001231 3 6 0 0.024322 1.098176 -2.114421 4 6 0 1.295575 2.566465 -0.021030 5 6 0 -1.480640 2.473057 -0.075765 6 8 0 2.057823 3.463032 -0.010907 7 8 0 -2.301979 3.315804 -0.070295 8 8 0 0.081730 1.143073 -3.286342 9 8 0 -0.139121 1.129793 3.173995 10 15 0 -1.812652 -0.712455 -0.209279 11 15 0 1.870454 -0.547475 0.082523 12 17 0 2.881615 -1.254530 -1.785608 13 17 0 1.585708 -2.485535 1.169162 14 17 0 3.649973 0.227776 1.199738 15 17 0 -1.382018 -2.504752 -1.467712 16 17 0 -3.744769 -0.084174 -1.150227 17 17 0 -2.618105 -1.712126 1.627128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058844 0.000000 3 C 2.059449 4.118029 0.000000 4 C 2.012067 2.880118 2.855564 0.000000 5 C 2.013107 2.851471 2.882937 2.778325 0.000000 6 O 3.188680 3.802483 3.761973 1.176842 3.674912 7 O 3.189629 3.753823 3.808937 3.675096 1.176797 8 O 3.233355 5.291606 1.174185 3.763207 3.810205 9 O 3.232437 1.174225 5.291036 3.785573 3.763638 10 P 2.512641 3.312668 3.206621 4.521928 3.205549 11 P 2.505451 3.202820 3.308011 3.168253 4.514255 12 Cl 4.113268 5.361842 3.715840 4.497695 5.987298 13 Cl 4.093310 4.033902 5.105176 5.198407 5.961541 14 Cl 3.989122 3.940901 4.988646 3.535948 5.743812 15 Cl 4.065028 5.144894 3.921366 5.914358 5.169703 16 Cl 4.027578 4.945964 4.066161 5.805691 3.580528 17 Cl 4.144382 3.766891 5.373956 6.028238 4.659338 6 7 8 9 10 6 O 0.000000 7 O 4.362692 0.000000 8 O 4.473883 4.554754 0.000000 9 O 4.518205 4.470125 6.464125 0.000000 10 P 5.696896 4.060250 4.062016 4.200135 0.000000 11 P 4.015968 5.688363 4.172138 4.050781 3.698329 12 Cl 5.107209 7.120386 3.979957 6.277539 4.981445 13 Cl 6.082837 7.092665 5.939718 4.479396 4.073421 14 Cl 3.803614 6.824561 5.804743 4.366756 5.719233 15 Cl 7.040542 6.056234 4.330888 6.024961 2.231911 16 Cl 6.895709 3.848084 4.550957 5.759628 2.239017 17 Cl 7.164477 5.316132 6.291538 4.076109 2.240645 11 12 13 14 15 11 P 0.000000 12 Cl 2.238813 0.000000 13 Cl 2.240076 3.453318 0.000000 14 Cl 2.239614 3.420511 3.409425 0.000000 15 Cl 4.100334 4.454512 3.969996 6.316877 0.000000 16 Cl 5.767587 6.758876 6.289681 7.765427 3.397438 17 Cl 4.887677 6.488688 4.298830 6.575308 3.425523 16 17 16 Cl 0.000000 17 Cl 3.410763 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.012287 1.027709 -0.001598 2 6 0 -0.140423 1.048002 -2.056350 3 6 0 0.117497 1.053968 2.053590 4 6 0 -1.433244 2.448401 0.102948 5 6 0 1.336016 2.518657 -0.110024 6 8 0 -2.244048 3.298509 0.172743 7 8 0 2.102303 3.408347 -0.188161 8 8 0 0.170752 1.093383 3.225904 9 8 0 -0.231526 1.104281 -3.225682 10 15 0 1.865089 -0.641981 -0.032579 11 15 0 -1.832311 -0.693820 0.032100 12 17 0 -2.615666 -1.462452 1.983470 13 17 0 -1.540732 -2.609856 -1.091167 14 17 0 -3.753482 -0.022854 -0.903193 15 17 0 1.663286 -2.458706 1.248127 16 17 0 3.838813 0.097440 0.722979 17 17 0 2.546927 -1.589283 -1.945223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2333752 0.1734899 0.1494449 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.7463203162 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= 17458 LenC2= 3164 LenP2D= 12225. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576839719 A.U. after 16 cycles Convg = 0.3239D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.002234137 0.001336945 0.000045344 2 6 0.001461487 0.000534750 0.001837699 3 6 0.001952111 -0.000459662 -0.001662382 4 6 0.001659738 0.001227219 0.000094020 5 6 -0.002269529 0.000670701 0.000008026 6 8 -0.001894179 -0.001300693 -0.000096360 7 8 0.002104848 -0.001195633 -0.000122984 8 8 -0.000965403 0.000358990 0.002254491 9 8 -0.000819463 -0.000329023 -0.002193525 10 15 -0.000514315 0.000395136 0.001324261 11 15 -0.000084104 0.000192325 -0.000523538 12 17 -0.000121075 -0.000429022 0.000761828 13 17 0.000485077 0.000065779 -0.000340223 14 17 0.000479430 -0.000678638 0.000062838 15 17 0.000368949 -0.001174075 -0.001075122 16 17 -0.000164002 0.000195907 -0.000108256 17 17 0.000554566 0.000588994 -0.000266117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269529 RMS 0.001084008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002325928 RMS 0.000884979 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -3.57D-04 DEPred=-5.07D-04 R= 7.03D-01 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.6888D-01 Trust test= 7.03D-01 RLast= 1.90D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00230 0.04264 0.04407 0.04415 Eigenvalues --- 0.04421 0.04433 0.04437 0.04461 0.04498 Eigenvalues --- 0.04848 0.04959 0.05728 0.08349 0.08666 Eigenvalues --- 0.09300 0.09547 0.09640 0.09988 0.10584 Eigenvalues --- 0.11277 0.11284 0.11400 0.11636 0.12178 Eigenvalues --- 0.13320 0.13736 0.13867 0.14273 0.14961 Eigenvalues --- 0.15413 0.15691 0.18039 0.20770 0.24984 Eigenvalues --- 0.24999 0.25001 0.25069 0.25296 0.25616 Eigenvalues --- 0.26617 1.07583 1.07964 1.08576 1.13026 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 --- 1000.000001000.00000 RFO step: Lambda=-1.73741701D-04 EMin= 2.10211768D-03 Quartic linear search produced a step of -0.21861. Iteration 1 RMS(Cart)= 0.01941675 RMS(Int)= 0.00012625 Iteration 2 RMS(Cart)= 0.00013717 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89065 -0.00038 -0.00022 -0.00053 -0.00075 3.88991 R2 3.89179 -0.00056 -0.00034 -0.00112 -0.00146 3.89034 R3 3.80226 -0.00021 -0.00056 0.00064 0.00008 3.80233 R4 3.80422 -0.00025 -0.00092 0.00068 -0.00024 3.80399 R5 4.74820 -0.00017 0.00216 -0.00359 -0.00143 4.74678 R6 4.73462 0.00112 0.00140 0.00778 0.00918 4.74380 R7 2.21896 -0.00219 0.00025 -0.00161 -0.00135 2.21761 R8 2.21889 -0.00228 0.00023 -0.00164 -0.00141 2.21747 R9 2.22391 -0.00222 0.00035 -0.00175 -0.00139 2.22252 R10 2.22382 -0.00233 0.00038 -0.00184 -0.00146 2.22236 R11 4.21770 0.00162 0.00025 0.01114 0.01138 4.22908 R12 4.23113 0.00024 -0.00140 0.00228 0.00087 4.23200 R13 4.23421 -0.00068 -0.00139 -0.00287 -0.00426 4.22994 R14 4.23074 -0.00056 0.00066 -0.00335 -0.00269 4.22806 R15 4.23313 -0.00028 0.00179 -0.00317 -0.00139 4.23174 R16 4.23226 0.00018 0.00000 0.00067 0.00068 4.23293 A1 1.57174 -0.00014 -0.00051 0.00022 -0.00030 1.57144 A2 1.55143 0.00022 0.00084 0.00002 0.00085 1.55228 A3 1.61155 0.00002 0.00202 -0.00272 -0.00071 1.61084 A4 1.54578 0.00013 -0.00209 0.00419 0.00211 1.54789 A5 1.55445 -0.00036 -0.00108 -0.00001 -0.00108 1.55337 A6 1.57289 0.00004 0.00197 -0.00347 -0.00149 1.57140 A7 1.54448 0.00049 -0.00027 0.00227 0.00200 1.54648 A8 1.61193 -0.00041 -0.00084 -0.00065 -0.00149 1.61043 A9 1.52363 -0.00006 0.00067 -0.00223 -0.00156 1.52207 A10 1.54224 0.00174 -0.00077 0.00678 0.00601 1.54825 A11 1.56186 -0.00046 -0.00109 -0.00055 -0.00165 1.56021 A12 1.65724 -0.00124 0.00131 -0.00427 -0.00296 1.65428 A13 2.05586 0.00003 -0.00190 0.00175 -0.00014 2.05572 A14 2.02087 -0.00006 0.00009 -0.00091 -0.00081 2.02005 A15 2.11629 -0.00121 0.00032 -0.00369 -0.00337 2.11292 A16 1.72630 0.00008 0.00055 -0.00168 -0.00113 1.72518 A17 1.74487 0.00080 0.00206 0.00173 0.00379 1.74866 A18 1.73090 0.00071 -0.00080 0.00346 0.00265 1.73356 A19 2.09647 0.00085 0.00022 0.00226 0.00247 2.09894 A20 2.07878 0.00052 0.00081 -0.00106 -0.00025 2.07854 A21 1.99508 0.00176 -0.00084 0.00788 0.00702 2.00210 A22 1.76089 -0.00127 -0.00021 -0.00593 -0.00614 1.75475 A23 1.73828 -0.00129 -0.00025 -0.00064 -0.00091 1.73737 A24 1.72997 -0.00135 0.00015 -0.00419 -0.00404 1.72593 A25 3.17831 -0.00173 -0.01252 0.00020 -0.01232 3.16599 A26 3.14275 0.00210 0.01240 0.00473 0.01713 3.15989 A27 3.16519 0.00134 0.00405 0.01236 0.01640 3.18159 A28 3.16551 0.00148 0.00955 0.00275 0.01230 3.17780 A29 3.16638 0.00071 0.00273 0.00473 0.00746 3.17384 A30 3.17766 -0.00031 -0.00276 0.00144 -0.00132 3.17635 A31 3.13172 -0.00008 -0.00131 -0.00013 -0.00144 3.13029 A32 3.12486 0.00025 0.00047 0.00269 0.00316 3.12802 D1 -2.25120 0.00005 0.00865 -0.02724 -0.01860 -2.26980 D2 1.99544 -0.00003 0.00933 -0.02558 -0.01624 1.97920 D3 -0.09935 0.00008 0.01014 -0.02646 -0.01632 -0.11566 D4 0.90781 -0.00020 0.00588 -0.02380 -0.01792 0.88989 D5 -1.12873 -0.00028 0.00656 -0.02213 -0.01556 -1.14430 D6 3.05966 -0.00017 0.00737 -0.02301 -0.01564 3.04403 D7 2.48094 -0.00015 0.00788 -0.02727 -0.01939 2.46155 D8 0.44440 -0.00023 0.00857 -0.02560 -0.01704 0.42736 D9 -1.65039 -0.00012 0.00938 -0.02648 -0.01711 -1.66750 D10 -0.70200 0.00014 0.00678 -0.02343 -0.01665 -0.71865 D11 -2.73854 0.00006 0.00747 -0.02176 -0.01430 -2.75284 D12 1.44985 0.00017 0.00828 -0.02265 -0.01437 1.43548 D13 -3.10201 -0.00018 0.00756 -0.02520 -0.01764 -3.11965 D14 1.00025 0.00033 0.00676 -0.01709 -0.01033 0.98992 D15 -1.03792 0.00028 0.00663 -0.01714 -0.01050 -1.04842 D16 0.02370 -0.00065 0.00605 -0.02498 -0.01894 0.00476 D17 -2.15723 -0.00014 0.00524 -0.01686 -0.01162 -2.16885 D18 2.08779 -0.00019 0.00512 -0.01692 -0.01180 2.07599 D19 -1.52955 -0.00037 0.00713 -0.02527 -0.01814 -1.54769 D20 2.57270 0.00014 0.00633 -0.01716 -0.01083 2.56188 D21 0.53454 0.00009 0.00620 -0.01721 -0.01100 0.52354 D22 1.57163 -0.00024 0.00575 -0.02292 -0.01717 1.55446 D23 -0.60930 0.00027 0.00495 -0.01480 -0.00985 -0.61916 D24 -2.64747 0.00023 0.00482 -0.01486 -0.01003 -2.65749 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.067926 0.001800 NO RMS Displacement 0.019419 0.001200 NO Predicted change in Energy=-1.185566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.040192 1.065482 -0.055452 2 6 0 -0.117798 1.080680 2.001477 3 6 0 0.033901 1.099506 -2.112515 4 6 0 1.291749 2.573155 -0.017639 5 6 0 -1.481571 2.470392 -0.082914 6 8 0 2.035003 3.484589 -0.008327 7 8 0 -2.294022 3.320658 -0.084211 8 8 0 0.079025 1.156196 -3.283713 9 8 0 -0.161467 1.129645 3.173150 10 15 0 -1.807607 -0.712732 -0.209635 11 15 0 1.873395 -0.553084 0.086253 12 17 0 2.866820 -1.290475 -1.777957 13 17 0 1.589165 -2.481204 1.189076 14 17 0 3.668425 0.213024 1.185533 15 17 0 -1.385328 -2.494496 -1.496237 16 17 0 -3.748981 -0.077431 -1.127636 17 17 0 -2.589225 -1.726487 1.626599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058449 0.000000 3 C 2.058678 4.116831 0.000000 4 C 2.012107 2.879433 2.853477 0.000000 5 C 2.012983 2.852343 2.880150 2.775991 0.000000 6 O 3.187591 3.801663 3.757744 1.176106 3.660663 7 O 3.188479 3.755468 3.803519 3.663461 1.176023 8 O 3.231735 5.289393 1.173437 3.761079 3.795746 9 O 3.231516 1.173508 5.289360 3.791660 3.760615 10 P 2.511886 3.310710 3.208786 4.521053 3.202286 11 P 2.510308 3.209692 3.308983 3.181584 4.519493 12 Cl 4.119256 5.367909 3.721474 4.528489 5.993813 13 Cl 4.096661 4.032461 5.112811 5.204917 5.963697 14 Cl 4.002570 3.969141 4.987257 3.558993 5.764297 15 Cl 4.069237 5.159701 3.912910 5.918960 5.163028 16 Cl 4.026282 4.931334 4.082323 5.802298 3.567071 17 Cl 4.137868 3.758812 5.371033 6.020996 4.665096 6 7 8 9 10 6 O 0.000000 7 O 4.332793 0.000000 8 O 4.469387 4.533549 0.000000 9 O 4.526813 4.467519 6.461394 0.000000 10 P 5.694179 4.064550 4.062293 4.188958 0.000000 11 P 4.042012 5.692301 4.183069 4.062163 3.696324 12 Cl 5.159917 7.124999 4.003161 6.288160 4.964240 13 Cl 6.101084 7.096619 5.959618 4.476549 4.077002 14 Cl 3.846622 6.842544 5.809262 4.411223 5.726294 15 Cl 7.047127 6.052732 4.320527 6.036175 2.237934 16 Cl 6.884425 3.840918 4.563347 5.729228 2.239479 17 Cl 7.156240 5.337385 6.288130 4.055036 2.238388 11 12 13 14 15 11 P 0.000000 12 Cl 2.237391 0.000000 13 Cl 2.239342 3.442895 0.000000 14 Cl 2.239971 3.418385 3.403263 0.000000 15 Cl 4.110064 4.428294 4.007330 6.329532 0.000000 16 Cl 5.771558 6.757456 6.296117 7.775154 3.400724 17 Cl 4.864619 6.445892 4.268485 6.566157 3.433848 16 17 16 Cl 0.000000 17 Cl 3.413243 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 -0.003961 1.030659 -0.002707 2 6 0 -0.129867 1.053367 -2.057177 3 6 0 0.123014 1.057287 2.051879 4 6 0 -1.406126 2.470059 0.100434 5 6 0 1.361841 2.505689 -0.107451 6 8 0 -2.190877 3.343286 0.170189 7 8 0 2.127409 3.395431 -0.180215 8 8 0 0.190541 1.109573 3.222204 9 8 0 -0.204115 1.106533 -3.227126 10 15 0 1.855861 -0.657421 -0.034584 11 15 0 -1.839764 -0.681119 0.033261 12 17 0 -2.607328 -1.470473 1.980999 13 17 0 -1.570314 -2.590691 -1.104976 14 17 0 -3.769900 -0.003579 -0.879421 15 17 0 1.650843 -2.460321 1.275327 16 17 0 3.844280 0.072325 0.692690 17 17 0 2.502305 -1.627647 -1.945383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326263 0.1737588 0.1493198 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5365390253 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= 17458 LenC2= 3161 LenP2D= 12216. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 9 forward-backward iterations SCF Done: E(RB3LYP) = -623.576990946 A.U. after 15 cycles Convg = 0.4991D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3161 LenP2D= 12216. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.000417785 -0.000198853 0.000186620 2 6 0.000199042 0.000173567 0.000492804 3 6 0.000441361 0.000120034 -0.000455472 4 6 -0.000193184 0.001004181 0.000009075 5 6 -0.000199204 0.000399717 -0.000066721 6 8 -0.000329196 -0.000721273 0.000012478 7 8 0.000586216 -0.000548257 -0.000052854 8 8 -0.000179657 0.000027300 0.000761081 9 8 -0.000185815 -0.000075502 -0.000739748 10 15 -0.000198466 0.000079987 0.000386353 11 15 -0.000126094 0.000336044 -0.000275852 12 17 -0.000098438 -0.000228190 0.000359370 13 17 0.000091928 -0.000024909 -0.000188820 14 17 0.000310534 -0.000295679 -0.000011082 15 17 0.000138617 -0.000318699 -0.000218114 16 17 -0.000158711 0.000007124 -0.000005521 17 17 0.000318852 0.000263408 -0.000193595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004181 RMS 0.000340850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001173283 RMS 0.000367889 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.51D-04 DEPred=-1.19D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.4270D+00 2.5014D-01 Trust test= 1.28D+00 RLast= 8.34D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00179 0.00232 0.04161 0.04333 0.04412 Eigenvalues --- 0.04417 0.04425 0.04434 0.04475 0.04518 Eigenvalues --- 0.04952 0.05040 0.05685 0.08227 0.08788 Eigenvalues --- 0.09230 0.09441 0.09657 0.09841 0.10713 Eigenvalues --- 0.11054 0.11282 0.11294 0.11621 0.12059 Eigenvalues --- 0.13228 0.13733 0.13866 0.14073 0.14793 Eigenvalues --- 0.15445 0.15611 0.17613 0.20563 0.21686 Eigenvalues --- 0.24998 0.25001 0.25034 0.25168 0.25660 Eigenvalues --- 0.26349 1.07557 1.07844 1.08576 1.09848 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.71228576D-05. DIIS coeffs: 1.40182 -0.40182 Iteration 1 RMS(Cart)= 0.03262526 RMS(Int)= 0.00035575 Iteration 2 RMS(Cart)= 0.00038334 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88991 -0.00025 -0.00030 -0.00153 -0.00183 3.88808 R2 3.89034 -0.00029 -0.00059 -0.00180 -0.00238 3.88795 R3 3.80233 -0.00013 0.00003 0.00029 0.00032 3.80265 R4 3.80399 -0.00038 -0.00009 -0.00178 -0.00187 3.80212 R5 4.74678 -0.00009 -0.00057 -0.00414 -0.00471 4.74207 R6 4.74380 0.00027 0.00369 -0.00034 0.00335 4.74714 R7 2.21761 -0.00074 -0.00054 -0.00079 -0.00133 2.21628 R8 2.21747 -0.00076 -0.00057 -0.00079 -0.00136 2.21612 R9 2.22252 -0.00077 -0.00056 -0.00096 -0.00152 2.22100 R10 2.22236 -0.00080 -0.00059 -0.00108 -0.00166 2.22070 R11 4.22908 0.00040 0.00457 0.00217 0.00674 4.23582 R12 4.23200 0.00014 0.00035 0.00213 0.00248 4.23449 R13 4.22994 -0.00039 -0.00171 -0.00282 -0.00453 4.22541 R14 4.22806 -0.00027 -0.00108 -0.00232 -0.00340 4.22465 R15 4.23174 -0.00008 -0.00056 -0.00137 -0.00193 4.22982 R16 4.23293 0.00014 0.00027 0.00141 0.00168 4.23462 A1 1.57144 -0.00006 -0.00012 -0.00220 -0.00235 1.56909 A2 1.55228 0.00004 0.00034 0.00037 0.00071 1.55299 A3 1.61084 -0.00017 -0.00029 -0.00405 -0.00431 1.60653 A4 1.54789 0.00029 0.00085 0.00574 0.00658 1.55447 A5 1.55337 -0.00014 -0.00043 0.00037 -0.00006 1.55331 A6 1.57140 -0.00014 -0.00060 -0.00418 -0.00479 1.56662 A7 1.54648 0.00035 0.00080 0.00566 0.00645 1.55294 A8 1.61043 -0.00019 -0.00060 -0.00198 -0.00255 1.60788 A9 1.52207 -0.00057 -0.00063 -0.00327 -0.00388 1.51819 A10 1.54825 0.00117 0.00241 0.00716 0.00959 1.55784 A11 1.56021 0.00012 -0.00066 0.00304 0.00239 1.56260 A12 1.65428 -0.00075 -0.00119 -0.00742 -0.00860 1.64568 A13 2.05572 -0.00002 -0.00006 0.00274 0.00267 2.05839 A14 2.02005 0.00031 -0.00033 0.00351 0.00318 2.02323 A15 2.11292 -0.00065 -0.00135 -0.00464 -0.00599 2.10693 A16 1.72518 -0.00004 -0.00045 0.00076 0.00030 1.72547 A17 1.74866 0.00033 0.00152 -0.00362 -0.00211 1.74655 A18 1.73356 0.00018 0.00107 0.00143 0.00250 1.73606 A19 2.09894 0.00039 0.00099 0.00021 0.00115 2.10009 A20 2.07854 -0.00005 -0.00010 -0.00400 -0.00411 2.07443 A21 2.00210 0.00098 0.00282 0.00934 0.01214 2.01424 A22 1.75475 -0.00048 -0.00247 -0.00483 -0.00732 1.74743 A23 1.73737 -0.00068 -0.00037 -0.00076 -0.00118 1.73620 A24 1.72593 -0.00048 -0.00162 -0.00048 -0.00209 1.72384 A25 3.16599 -0.00041 -0.00495 -0.00481 -0.00976 3.15623 A26 3.15989 0.00035 0.00688 0.00229 0.00917 3.16906 A27 3.18159 -0.00045 0.00659 -0.02156 -0.01497 3.16662 A28 3.17780 0.00009 0.00494 -0.00386 0.00108 3.17889 A29 3.17384 0.00019 0.00300 0.00405 0.00705 3.18089 A30 3.17635 -0.00008 -0.00053 -0.00099 -0.00152 3.17483 A31 3.13029 0.00001 -0.00058 0.00143 0.00085 3.13114 A32 3.12802 0.00010 0.00127 0.00257 0.00384 3.13187 D1 -2.26980 0.00002 -0.00747 -0.01516 -0.02264 -2.29243 D2 1.97920 -0.00016 -0.00653 -0.02132 -0.02785 1.95135 D3 -0.11566 -0.00015 -0.00656 -0.02264 -0.02920 -0.14487 D4 0.88989 0.00012 -0.00720 -0.01138 -0.01859 0.87131 D5 -1.14430 -0.00007 -0.00625 -0.01754 -0.02380 -1.16810 D6 3.04403 -0.00005 -0.00628 -0.01886 -0.02515 3.01887 D7 2.46155 -0.00003 -0.00779 -0.01570 -0.02348 2.43807 D8 0.42736 -0.00021 -0.00685 -0.02185 -0.02870 0.39866 D9 -1.66750 -0.00020 -0.00687 -0.02318 -0.03005 -1.69755 D10 -0.71865 0.00027 -0.00669 -0.01001 -0.01669 -0.73534 D11 -2.75284 0.00008 -0.00575 -0.01617 -0.02190 -2.77475 D12 1.43548 0.00010 -0.00578 -0.01750 -0.02325 1.41222 D13 -3.11965 -0.00021 -0.00709 -0.03155 -0.03867 3.12486 D14 0.98992 0.00018 -0.00415 -0.01976 -0.02394 0.96598 D15 -1.04842 0.00005 -0.00422 -0.02390 -0.02813 -1.07655 D16 0.00476 -0.00039 -0.00761 -0.03334 -0.04096 -0.03621 D17 -2.16885 0.00000 -0.00467 -0.02156 -0.02624 -2.19509 D18 2.07599 -0.00013 -0.00474 -0.02569 -0.03043 2.04557 D19 -1.54769 -0.00030 -0.00729 -0.03405 -0.04133 -1.58902 D20 2.56188 0.00008 -0.00435 -0.02226 -0.02660 2.53528 D21 0.52354 -0.00004 -0.00442 -0.02639 -0.03079 0.49275 D22 1.55446 -0.00008 -0.00690 -0.02811 -0.03500 1.51945 D23 -0.61916 0.00031 -0.00396 -0.01632 -0.02028 -0.63943 D24 -2.65749 0.00018 -0.00403 -0.02046 -0.02446 -2.68196 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.106857 0.001800 NO RMS Displacement 0.032654 0.001200 NO Predicted change in Energy=-5.897715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038953 1.071370 -0.055152 2 6 0 -0.133846 1.088172 2.000072 3 6 0 0.049340 1.112736 -2.110258 4 6 0 1.283293 2.587353 -0.003056 5 6 0 -1.482468 2.472296 -0.097393 6 8 0 2.033742 3.491666 0.016266 7 8 0 -2.295045 3.321121 -0.110659 8 8 0 0.093521 1.179357 -3.280249 9 8 0 -0.200100 1.134552 3.170085 10 15 0 -1.795567 -0.713833 -0.211414 11 15 0 1.870009 -0.555314 0.087354 12 17 0 2.819849 -1.347021 -1.775135 13 17 0 1.581650 -2.462427 1.223075 14 17 0 3.697982 0.197547 1.142427 15 17 0 -1.381199 -2.482805 -1.524183 16 17 0 -3.757599 -0.083170 -1.091100 17 17 0 -2.533313 -1.754183 1.625173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057482 0.000000 3 C 2.057417 4.114483 0.000000 4 C 2.012275 2.875473 2.852618 0.000000 5 C 2.011993 2.852006 2.871666 2.769760 0.000000 6 O 3.187319 3.796144 3.757560 1.175300 3.662754 7 O 3.186600 3.756598 3.790976 3.654381 1.175144 8 O 3.229622 5.286001 1.172719 3.760054 3.779684 9 O 3.229878 1.172805 5.286276 3.792085 3.756386 10 P 2.509394 3.301394 3.216464 4.518917 3.203505 11 P 2.512079 3.221020 3.305560 3.198244 4.521024 12 Cl 4.120643 5.376492 3.720004 4.580455 5.992656 13 Cl 4.092424 4.019130 5.122585 5.205064 5.956840 14 Cl 4.020254 4.026372 4.972938 3.585251 5.792124 15 Cl 4.073307 5.169926 3.913801 5.926199 5.157422 16 Cl 4.029204 4.904995 4.118454 5.807420 3.562875 17 Cl 4.126630 3.738579 5.370546 6.005542 4.683442 6 7 8 9 10 6 O 0.000000 7 O 4.334005 0.000000 8 O 4.469703 4.509845 0.000000 9 O 4.526877 4.464657 6.457169 0.000000 10 P 5.692246 4.067000 4.070696 4.170920 0.000000 11 P 4.050914 5.693298 4.183987 4.079734 3.681146 12 Cl 5.219192 7.122091 4.010090 6.303451 4.914083 13 Cl 6.091961 7.089221 5.979720 4.461360 4.064595 14 Cl 3.858646 6.873378 5.789314 4.492707 5.730844 15 Cl 7.051886 6.043072 4.320879 6.042881 2.241501 16 Cl 6.895313 3.832692 4.606243 5.682987 2.240794 17 Cl 7.139013 5.369227 6.290395 4.021868 2.235989 11 12 13 14 15 11 P 0.000000 12 Cl 2.235589 0.000000 13 Cl 2.238324 3.430237 0.000000 14 Cl 2.240863 3.415988 3.400121 0.000000 15 Cl 4.108847 4.359104 4.040584 6.331917 0.000000 16 Cl 5.769025 6.732611 6.286801 7.788012 3.404862 17 Cl 4.815746 6.354857 4.194784 6.547620 3.431719 16 17 16 Cl 0.000000 17 Cl 3.416036 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.002095 1.039045 -0.002969 2 6 0 -0.106968 1.064788 -2.057398 3 6 0 0.115175 1.071705 2.051078 4 6 0 -1.383604 2.495507 0.085402 5 6 0 1.380353 2.502018 -0.093681 6 8 0 -2.170969 3.365971 0.146046 7 8 0 2.152536 3.385738 -0.154803 8 8 0 0.183726 1.133595 3.220155 9 8 0 -0.158498 1.116760 -3.227917 10 15 0 1.841628 -0.667507 -0.032223 11 15 0 -1.838952 -0.669711 0.032271 12 17 0 -2.565113 -1.506770 1.973890 13 17 0 -1.581216 -2.559643 -1.138976 14 17 0 -3.793104 0.004455 -0.832748 15 17 0 1.636170 -2.456046 1.303158 16 17 0 3.851509 0.046814 0.654274 17 17 0 2.439271 -1.670118 -1.939378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2319083 0.1746339 0.1495150 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.7313315224 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= 17458 LenC2= 3163 LenP2D= 12226. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577036778 A.U. after 15 cycles Convg = 0.7457D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000232211 0.000825859 0.000150691 2 6 -0.000552906 -0.000380606 -0.000586645 3 6 -0.000342202 -0.000033944 0.000524174 4 6 0.000450105 -0.001327877 0.000065885 5 6 0.000491347 -0.000826778 -0.000037690 6 8 -0.000028269 0.000897422 0.000007096 7 8 -0.000573441 0.000678139 -0.000012133 8 8 0.000237430 0.000018966 -0.000684142 9 8 0.000252304 0.000200793 0.000677055 10 15 -0.000223850 -0.000377959 -0.000329105 11 15 0.000136851 0.000342918 0.000017937 12 17 0.000016588 -0.000025350 -0.000124511 13 17 -0.000135591 -0.000169219 0.000133165 14 17 -0.000013603 -0.000011634 -0.000112233 15 17 0.000012647 0.000229576 0.000068834 16 17 0.000111430 -0.000154403 0.000157724 17 17 -0.000071050 0.000114097 0.000083897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327877 RMS 0.000401006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001320343 RMS 0.000294310 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.58D-05 DEPred=-5.90D-05 R= 7.77D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2685D-01 Trust test= 7.77D-01 RLast= 1.42D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00132 0.00239 0.03636 0.04368 0.04413 Eigenvalues --- 0.04423 0.04427 0.04434 0.04462 0.04518 Eigenvalues --- 0.04972 0.05568 0.06823 0.08421 0.08704 Eigenvalues --- 0.09188 0.09367 0.09691 0.09811 0.10653 Eigenvalues --- 0.11199 0.11288 0.11310 0.11614 0.12292 Eigenvalues --- 0.13283 0.13741 0.13880 0.14277 0.14642 Eigenvalues --- 0.15464 0.15632 0.17811 0.20650 0.21403 Eigenvalues --- 0.24999 0.25029 0.25108 0.25180 0.26199 Eigenvalues --- 0.26968 1.07603 1.08049 1.08576 1.15658 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.43713569D-05. DIIS coeffs: 0.69709 0.55902 -0.25611 Iteration 1 RMS(Cart)= 0.01743853 RMS(Int)= 0.00011892 Iteration 2 RMS(Cart)= 0.00012925 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88808 0.00010 0.00036 -0.00029 0.00007 3.88815 R2 3.88795 0.00015 0.00035 -0.00014 0.00021 3.88816 R3 3.80265 -0.00005 -0.00008 0.00014 0.00007 3.80271 R4 3.80212 -0.00004 0.00051 -0.00095 -0.00044 3.80167 R5 4.74207 0.00025 0.00106 -0.00119 -0.00013 4.74194 R6 4.74714 -0.00009 0.00134 -0.00272 -0.00138 4.74576 R7 2.21628 0.00067 0.00006 0.00008 0.00013 2.21641 R8 2.21612 0.00069 0.00005 0.00010 0.00015 2.21627 R9 2.22100 0.00067 0.00010 -0.00007 0.00004 2.22103 R10 2.22070 0.00089 0.00013 -0.00001 0.00012 2.22082 R11 4.23582 -0.00022 0.00087 -0.00140 -0.00053 4.23529 R12 4.23449 -0.00020 -0.00053 0.00052 -0.00001 4.23448 R13 4.22541 0.00004 0.00028 -0.00039 -0.00011 4.22530 R14 4.22465 0.00012 0.00034 -0.00054 -0.00020 4.22445 R15 4.22982 0.00023 0.00023 0.00032 0.00055 4.23036 R16 4.23462 -0.00007 -0.00034 0.00045 0.00011 4.23473 A1 1.56909 0.00005 0.00064 -0.00146 -0.00082 1.56827 A2 1.55299 0.00002 0.00000 0.00050 0.00050 1.55349 A3 1.60653 -0.00017 0.00112 -0.00401 -0.00288 1.60365 A4 1.55447 0.00014 -0.00145 0.00453 0.00307 1.55754 A5 1.55331 0.00009 -0.00026 0.00119 0.00094 1.55424 A6 1.56662 -0.00003 0.00107 -0.00300 -0.00193 1.56468 A7 1.55294 0.00005 -0.00144 0.00419 0.00275 1.55569 A8 1.60788 -0.00011 0.00039 -0.00197 -0.00158 1.60630 A9 1.51819 0.00060 0.00078 0.00029 0.00107 1.51926 A10 1.55784 -0.00037 -0.00136 0.00282 0.00145 1.55929 A11 1.56260 0.00009 -0.00115 0.00295 0.00180 1.56441 A12 1.64568 -0.00032 0.00185 -0.00640 -0.00455 1.64113 A13 2.05839 -0.00019 -0.00084 0.00238 0.00154 2.05993 A14 2.02323 0.00037 -0.00117 0.00332 0.00215 2.02538 A15 2.10693 -0.00020 0.00095 -0.00362 -0.00267 2.10426 A16 1.72547 -0.00007 -0.00038 0.00040 0.00003 1.72550 A17 1.74655 0.00029 0.00161 -0.00244 -0.00083 1.74572 A18 1.73606 -0.00018 -0.00008 -0.00018 -0.00026 1.73580 A19 2.10009 -0.00008 0.00028 -0.00075 -0.00048 2.09962 A20 2.07443 -0.00026 0.00118 -0.00381 -0.00263 2.07180 A21 2.01424 0.00014 -0.00188 0.00583 0.00395 2.01819 A22 1.74743 0.00019 0.00065 -0.00203 -0.00138 1.74605 A23 1.73620 -0.00004 0.00012 -0.00025 -0.00014 1.73606 A24 1.72384 0.00012 -0.00040 0.00120 0.00080 1.72464 A25 3.15623 0.00073 -0.00020 0.00885 0.00866 3.16489 A26 3.16906 -0.00039 0.00161 -0.00458 -0.00297 3.16608 A27 3.16662 0.00132 0.00874 0.00850 0.01724 3.18386 A28 3.17889 0.00012 0.00282 0.00005 0.00288 3.18176 A29 3.18089 -0.00012 -0.00022 0.00045 0.00022 3.18111 A30 3.17483 0.00019 0.00012 0.00229 0.00241 3.17724 A31 3.13114 0.00004 -0.00063 0.00208 0.00146 3.13260 A32 3.13187 0.00001 -0.00035 0.00167 0.00131 3.13318 D1 -2.29243 -0.00001 0.00209 -0.00895 -0.00685 -2.29928 D2 1.95135 -0.00007 0.00428 -0.01424 -0.00996 1.94138 D3 -0.14487 0.00002 0.00467 -0.01391 -0.00924 -0.15411 D4 0.87131 0.00000 0.00104 -0.00650 -0.00545 0.86585 D5 -1.16810 -0.00006 0.00322 -0.01179 -0.00857 -1.17667 D6 3.01887 0.00003 0.00361 -0.01146 -0.00785 3.01103 D7 2.43807 -0.00004 0.00215 -0.00958 -0.00744 2.43063 D8 0.39866 -0.00010 0.00433 -0.01488 -0.01055 0.38812 D9 -1.69755 0.00000 0.00472 -0.01455 -0.00983 -1.70738 D10 -0.73534 0.00010 0.00079 -0.00492 -0.00413 -0.73947 D11 -2.77475 0.00004 0.00297 -0.01022 -0.00724 -2.78199 D12 1.41222 0.00014 0.00336 -0.00989 -0.00652 1.40570 D13 3.12486 -0.00013 0.00719 -0.03070 -0.02351 3.10135 D14 0.96598 -0.00007 0.00461 -0.02266 -0.01805 0.94792 D15 -1.07655 -0.00014 0.00583 -0.02625 -0.02042 -1.09697 D16 -0.03621 0.00000 0.00756 -0.03094 -0.02339 -0.05959 D17 -2.19509 0.00006 0.00497 -0.02290 -0.01793 -2.21302 D18 2.04557 -0.00001 0.00619 -0.02649 -0.02029 2.02527 D19 -1.58902 -0.00008 0.00787 -0.03227 -0.02440 -1.61342 D20 2.53528 -0.00002 0.00528 -0.02422 -0.01894 2.51634 D21 0.49275 -0.00009 0.00651 -0.02782 -0.02130 0.47145 D22 1.51945 0.00003 0.00621 -0.02711 -0.02091 1.49855 D23 -0.63943 0.00009 0.00362 -0.01907 -0.01545 -0.65488 D24 -2.68196 0.00002 0.00484 -0.02266 -0.01781 -2.69977 Item Value Threshold Converged? Maximum Force 0.001320 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.058755 0.001800 NO RMS Displacement 0.017444 0.001200 NO Predicted change in Energy=-2.642388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038267 1.073348 -0.054578 2 6 0 -0.142834 1.087135 2.000239 3 6 0 0.057327 1.119540 -2.109362 4 6 0 1.284643 2.588414 0.007677 5 6 0 -1.481965 2.473563 -0.102577 6 8 0 2.019791 3.505082 0.033232 7 8 0 -2.292337 3.324503 -0.120128 8 8 0 0.109796 1.188364 -3.278965 9 8 0 -0.207549 1.138997 3.170178 10 15 0 -1.790507 -0.715748 -0.214280 11 15 0 1.866487 -0.557245 0.086637 12 17 0 2.788933 -1.378113 -1.776870 13 17 0 1.577462 -2.450467 1.245758 14 17 0 3.712177 0.194425 1.111404 15 17 0 -1.377552 -2.479360 -1.534207 16 17 0 -3.759857 -0.089620 -1.080742 17 17 0 -2.514455 -1.765399 1.622436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057522 0.000000 3 C 2.057526 4.114601 0.000000 4 C 2.012310 2.874341 2.854076 0.000000 5 C 2.011758 2.852594 2.868795 2.771185 0.000000 6 O 3.186949 3.793749 3.759360 1.175320 3.653050 7 O 3.186351 3.757944 3.786798 3.654168 1.175207 8 O 3.229833 5.286214 1.172800 3.760640 3.778211 9 O 3.229863 1.172875 5.286217 3.785348 3.757144 10 P 2.509325 3.296863 3.220886 4.519214 3.206147 11 P 2.511347 3.225404 3.302587 3.199992 4.520369 12 Cl 4.119345 5.379521 3.716247 4.602264 5.989927 13 Cl 4.088853 4.005407 5.129580 5.197010 5.951821 14 Cl 4.024655 4.055622 4.958538 3.583618 5.800632 15 Cl 4.074889 5.170757 3.916856 5.928492 5.156735 16 Cl 4.031841 4.894901 4.134129 5.814077 3.565881 17 Cl 4.123393 3.728844 5.372454 5.999691 4.691536 6 7 8 9 10 6 O 0.000000 7 O 4.318632 0.000000 8 O 4.470560 4.506838 0.000000 9 O 4.516618 4.466418 6.457135 0.000000 10 P 5.691664 4.072386 4.077878 4.171377 0.000000 11 P 4.065570 5.692675 4.178563 4.084984 3.672775 12 Cl 5.264374 7.118897 4.002608 6.307775 4.883818 13 Cl 6.093803 7.084580 5.989011 4.446786 4.060070 14 Cl 3.871314 6.882460 5.765449 4.527143 5.732834 15 Cl 7.057787 6.043284 4.325343 6.049186 2.241220 16 Cl 6.896894 3.838311 4.630297 5.674391 2.240789 17 Cl 7.131826 5.384513 6.295645 4.019059 2.235933 11 12 13 14 15 11 P 0.000000 12 Cl 2.235484 0.000000 13 Cl 2.238612 3.428393 0.000000 14 Cl 2.240921 3.415755 3.401547 0.000000 15 Cl 4.104321 4.316391 4.057234 6.328802 0.000000 16 Cl 5.765171 6.710548 6.282768 7.792142 3.404683 17 Cl 4.796975 6.311196 4.165932 6.547749 3.430260 16 17 16 Cl 0.000000 17 Cl 3.415616 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.001416 1.042326 -0.001800 2 6 0 -0.097923 1.069891 -2.056738 3 6 0 0.107070 1.075076 2.052750 4 6 0 -1.385698 2.497890 0.079682 5 6 0 1.380657 2.504569 -0.083722 6 8 0 -2.158878 3.381378 0.134615 7 8 0 2.151101 3.390305 -0.138480 8 8 0 0.167294 1.136293 3.222402 9 8 0 -0.151245 1.129783 -3.226868 10 15 0 1.836869 -0.668516 -0.030946 11 15 0 -1.835389 -0.669969 0.030683 12 17 0 -2.533001 -1.539007 1.968593 13 17 0 -1.580204 -2.543416 -1.167841 14 17 0 -3.804047 0.004214 -0.800936 15 17 0 1.633083 -2.454494 1.307643 16 17 0 3.853041 0.039905 0.643090 17 17 0 2.420982 -1.677027 -1.939116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314123 0.1751363 0.1496451 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.7680799771 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= 17458 LenC2= 3162 LenP2D= 12227. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577053874 A.U. after 14 cycles Convg = 0.8491D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000181025 -0.000409131 0.000008285 2 6 0.000130372 0.000137102 -0.000417229 3 6 0.000108893 0.000000864 0.000427844 4 6 -0.000802676 -0.000188148 0.000037792 5 6 0.000671842 -0.000358042 0.000045939 6 8 0.000619287 0.000308277 0.000025636 7 8 -0.000632421 0.000464851 -0.000022615 8 8 0.000017003 0.000018919 -0.000527079 9 8 -0.000044261 -0.000058254 0.000516975 10 15 -0.000432943 -0.000272689 -0.000323151 11 15 0.000233263 0.000213135 0.000072574 12 17 0.000059564 0.000010344 -0.000152465 13 17 -0.000092391 -0.000110003 0.000151415 14 17 -0.000053663 -0.000007372 -0.000108055 15 17 0.000056892 0.000261069 0.000066378 16 17 0.000068565 -0.000129448 0.000115317 17 17 -0.000088351 0.000118527 0.000082439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802676 RMS 0.000287322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000773023 RMS 0.000218697 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.71D-05 DEPred=-2.64D-05 R= 6.47D-01 SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.4270D+00 2.3718D-01 Trust test= 6.47D-01 RLast= 7.91D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00113 0.00242 0.04084 0.04354 0.04416 Eigenvalues --- 0.04423 0.04432 0.04449 0.04501 0.04538 Eigenvalues --- 0.04988 0.05537 0.08238 0.08637 0.08698 Eigenvalues --- 0.09256 0.09598 0.09703 0.10296 0.10776 Eigenvalues --- 0.11206 0.11305 0.11307 0.11599 0.12320 Eigenvalues --- 0.13447 0.13744 0.14172 0.14236 0.14589 Eigenvalues --- 0.15476 0.15641 0.18381 0.20435 0.21611 Eigenvalues --- 0.24999 0.25037 0.25165 0.25318 0.26383 Eigenvalues --- 0.28671 1.07591 1.08093 1.08576 1.17502 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.54829890D-06. DIIS coeffs: 0.82078 0.19152 -0.05083 0.03853 Iteration 1 RMS(Cart)= 0.00843713 RMS(Int)= 0.00003302 Iteration 2 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88815 0.00010 -0.00001 0.00049 0.00048 3.88863 R2 3.88816 0.00011 -0.00001 0.00051 0.00050 3.88866 R3 3.80271 -0.00003 -0.00001 -0.00030 -0.00031 3.80240 R4 3.80167 0.00005 0.00007 0.00002 0.00009 3.80176 R5 4.74194 0.00030 0.00002 0.00279 0.00281 4.74475 R6 4.74576 0.00004 -0.00006 0.00137 0.00131 4.74706 R7 2.21641 0.00052 0.00001 0.00025 0.00027 2.21668 R8 2.21627 0.00053 0.00001 0.00026 0.00027 2.21654 R9 2.22103 0.00063 0.00003 0.00032 0.00034 2.22138 R10 2.22082 0.00077 0.00001 0.00046 0.00047 2.22129 R11 4.23529 -0.00023 -0.00026 -0.00007 -0.00033 4.23496 R12 4.23448 -0.00014 0.00000 -0.00066 -0.00066 4.23382 R13 4.22530 0.00004 0.00013 0.00006 0.00019 4.22549 R14 4.22445 0.00015 0.00010 0.00059 0.00069 4.22514 R15 4.23036 0.00018 -0.00007 0.00124 0.00118 4.23154 R16 4.23473 -0.00010 -0.00003 -0.00044 -0.00046 4.23427 A1 1.56827 -0.00011 0.00013 -0.00078 -0.00065 1.56761 A2 1.55349 0.00003 -0.00011 0.00052 0.00041 1.55389 A3 1.60365 0.00006 0.00049 -0.00032 0.00017 1.60382 A4 1.55754 -0.00001 -0.00055 0.00083 0.00028 1.55781 A5 1.55424 -0.00002 -0.00013 -0.00008 -0.00021 1.55404 A6 1.56468 0.00006 0.00034 -0.00016 0.00018 1.56487 A7 1.55569 0.00006 -0.00049 0.00118 0.00070 1.55638 A8 1.60630 -0.00010 0.00031 -0.00124 -0.00093 1.60536 A9 1.51926 -0.00029 -0.00018 -0.00044 -0.00062 1.51864 A10 1.55929 -0.00012 -0.00037 0.00027 -0.00011 1.55918 A11 1.56441 -0.00020 -0.00023 -0.00062 -0.00085 1.56356 A12 1.64113 0.00060 0.00082 0.00071 0.00154 1.64267 A13 2.05993 -0.00034 -0.00024 -0.00073 -0.00097 2.05896 A14 2.02538 0.00035 -0.00032 0.00121 0.00090 2.02628 A15 2.10426 -0.00013 0.00054 -0.00164 -0.00111 2.10315 A16 1.72550 0.00001 0.00004 -0.00012 -0.00008 1.72542 A17 1.74572 0.00034 -0.00002 0.00221 0.00218 1.74790 A18 1.73580 -0.00019 -0.00003 -0.00062 -0.00064 1.73516 A19 2.09962 -0.00009 0.00000 -0.00010 -0.00010 2.09952 A20 2.07180 -0.00018 0.00043 -0.00091 -0.00048 2.07132 A21 2.01819 0.00005 -0.00083 0.00139 0.00056 2.01875 A22 1.74605 0.00021 0.00039 -0.00040 -0.00001 1.74604 A23 1.73606 -0.00002 0.00004 -0.00028 -0.00023 1.73583 A24 1.72464 0.00010 -0.00001 0.00032 0.00030 1.72494 A25 3.16489 -0.00015 -0.00120 0.00011 -0.00109 3.16380 A26 3.16608 -0.00001 -0.00001 0.00048 0.00046 3.16655 A27 3.18386 -0.00064 -0.00391 0.00037 -0.00353 3.18032 A28 3.18176 -0.00031 -0.00098 -0.00234 -0.00331 3.17845 A29 3.18111 -0.00008 -0.00024 -0.00072 -0.00096 3.18015 A30 3.17724 -0.00002 -0.00040 0.00057 0.00017 3.17741 A31 3.13260 -0.00001 -0.00020 0.00021 0.00002 3.13261 A32 3.13318 0.00001 -0.00031 0.00078 0.00047 3.13365 D1 -2.29928 0.00003 0.00167 0.00050 0.00217 -2.29712 D2 1.94138 0.00001 0.00207 0.00024 0.00231 1.94369 D3 -0.15411 0.00008 0.00193 0.00146 0.00339 -0.15072 D4 0.86585 -0.00006 0.00144 0.00016 0.00160 0.86745 D5 -1.17667 -0.00008 0.00184 -0.00010 0.00174 -1.17492 D6 3.01103 -0.00001 0.00170 0.00112 0.00282 3.01385 D7 2.43063 0.00001 0.00179 0.00000 0.00179 2.43242 D8 0.38812 -0.00002 0.00219 -0.00026 0.00193 0.39005 D9 -1.70738 0.00005 0.00205 0.00096 0.00301 -1.70437 D10 -0.73947 0.00005 0.00118 0.00133 0.00250 -0.73697 D11 -2.78199 0.00003 0.00158 0.00107 0.00265 -2.77934 D12 1.40570 0.00009 0.00144 0.00229 0.00373 1.40943 D13 3.10135 0.00008 0.00442 -0.01543 -0.01101 3.09033 D14 0.94792 0.00005 0.00334 -0.01373 -0.01039 0.93753 D15 -1.09697 0.00002 0.00372 -0.01463 -0.01091 -1.10788 D16 -0.05959 -0.00005 0.00442 -0.01629 -0.01187 -0.07146 D17 -2.21302 -0.00008 0.00334 -0.01459 -0.01125 -2.22427 D18 2.02527 -0.00011 0.00372 -0.01548 -0.01176 2.01351 D19 -1.61342 -0.00003 0.00456 -0.01623 -0.01167 -1.62509 D20 2.51634 -0.00006 0.00348 -0.01453 -0.01105 2.50529 D21 0.47145 -0.00009 0.00386 -0.01543 -0.01157 0.45988 D22 1.49855 0.00003 0.00398 -0.01516 -0.01118 1.48736 D23 -0.65488 -0.00001 0.00290 -0.01346 -0.01056 -0.66544 D24 -2.69977 -0.00003 0.00328 -0.01436 -0.01108 -2.71085 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.035483 0.001800 NO RMS Displacement 0.008437 0.001200 NO Predicted change in Energy=-6.438508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038354 1.072941 -0.053654 2 6 0 -0.143859 1.084744 2.001382 3 6 0 0.060293 1.121576 -2.108506 4 6 0 1.283284 2.588758 0.011906 5 6 0 -1.482168 2.473099 -0.101775 6 8 0 2.021081 3.503466 0.039650 7 8 0 -2.295557 3.321489 -0.119993 8 8 0 0.114148 1.192269 -3.278078 9 8 0 -0.209416 1.133996 3.171528 10 15 0 -1.792854 -0.715747 -0.216460 11 15 0 1.868212 -0.556712 0.086245 12 17 0 2.777940 -1.390937 -1.778020 13 17 0 1.586132 -2.442313 1.260599 14 17 0 3.721066 0.201415 1.092627 15 17 0 -1.376745 -2.479253 -1.535242 16 17 0 -3.760122 -0.090278 -1.087216 17 17 0 -2.521785 -1.761097 1.620859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057776 0.000000 3 C 2.057793 4.115120 0.000000 4 C 2.012145 2.873466 2.853853 0.000000 5 C 2.011805 2.853396 2.869280 2.770203 0.000000 6 O 3.187072 3.792832 3.759344 1.175502 3.654369 7 O 3.186744 3.759396 3.787325 3.655461 1.175457 8 O 3.230233 5.286854 1.172944 3.760460 3.778578 9 O 3.230292 1.173015 5.286932 3.785194 3.758671 10 P 2.510812 3.298450 3.223313 4.520457 3.205997 11 P 2.512038 3.226540 3.301841 3.200258 4.521079 12 Cl 4.120151 5.380501 3.715852 4.612570 5.990751 13 Cl 4.089404 3.997720 5.136182 5.192555 5.952462 14 Cl 4.025762 4.067402 4.949264 3.579127 5.801792 15 Cl 4.074859 5.170086 3.919143 5.929094 5.156717 16 Cl 4.033967 4.898722 4.136085 5.815605 3.568063 17 Cl 4.123493 3.728021 5.374485 5.999043 4.687930 6 7 8 9 10 6 O 0.000000 7 O 4.323421 0.000000 8 O 4.470497 4.507079 0.000000 9 O 4.516432 4.468917 6.457980 0.000000 10 P 5.693281 4.069556 4.080525 4.172204 0.000000 11 P 4.063322 5.693852 4.177840 4.085830 3.677000 12 Cl 5.275599 7.120140 4.002364 6.308534 4.877142 13 Cl 6.085408 7.084840 5.998043 4.434594 4.071889 14 Cl 3.860343 6.885134 5.752801 4.543152 5.740924 15 Cl 7.058217 6.041171 4.329009 6.047471 2.241045 16 Cl 6.899793 3.836747 4.631930 5.678315 2.240440 17 Cl 7.131162 5.377213 6.298420 4.016614 2.236032 11 12 13 14 15 11 P 0.000000 12 Cl 2.235848 0.000000 13 Cl 2.239234 3.429140 0.000000 14 Cl 2.240677 3.415507 3.402273 0.000000 15 Cl 4.105500 4.301719 4.073909 6.330826 0.000000 16 Cl 5.768251 6.701879 6.294977 7.797755 3.404175 17 Cl 4.803922 6.306860 4.179572 6.565339 3.433342 16 17 16 Cl 0.000000 17 Cl 3.414496 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.001338 1.041734 -0.001686 2 6 0 -0.096951 1.070511 -2.056912 3 6 0 0.103804 1.073640 2.053306 4 6 0 -1.384876 2.497994 0.078585 5 6 0 1.380707 2.504051 -0.081221 6 8 0 -2.160823 3.379334 0.132914 7 8 0 2.154326 3.387453 -0.134262 8 8 0 0.162536 1.134870 3.223177 9 8 0 -0.149314 1.129627 -3.227266 10 15 0 1.839330 -0.668568 -0.030538 11 15 0 -1.837178 -0.669761 0.029622 12 17 0 -2.521540 -1.554558 1.965546 13 17 0 -1.590696 -2.533971 -1.186165 14 17 0 -3.811406 0.011715 -0.781947 15 17 0 1.632260 -2.456623 1.304478 16 17 0 3.853865 0.038046 0.649106 17 17 0 2.428201 -1.669630 -1.941282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314992 0.1749147 0.1495582 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6132069260 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= 17458 LenC2= 3162 LenP2D= 12226. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577062890 A.U. after 13 cycles Convg = 0.6415D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000168036 0.000053575 0.000031566 2 6 0.000010079 -0.000012738 -0.000244685 3 6 -0.000011028 -0.000026048 0.000249364 4 6 -0.000304953 -0.000224061 0.000027504 5 6 0.000161527 -0.000347746 0.000000569 6 8 0.000252809 0.000182112 0.000015653 7 8 -0.000197390 0.000262815 0.000006201 8 8 0.000044700 0.000005950 -0.000249538 9 8 0.000011284 -0.000000804 0.000237022 10 15 -0.000200161 -0.000140115 -0.000264523 11 15 0.000142085 0.000111679 0.000039836 12 17 0.000032684 0.000034557 -0.000089356 13 17 -0.000100707 -0.000016120 0.000090770 14 17 -0.000046290 -0.000028626 -0.000084802 15 17 0.000028249 0.000174845 0.000129169 16 17 0.000056805 -0.000079306 0.000088002 17 17 -0.000047729 0.000050033 0.000017246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347746 RMS 0.000143182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000326187 RMS 0.000104703 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.02D-06 DEPred=-6.44D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 4.05D-02 DXNew= 1.4270D+00 1.2140D-01 Trust test= 1.40D+00 RLast= 4.05D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00088 0.00209 0.04102 0.04363 0.04403 Eigenvalues --- 0.04421 0.04425 0.04466 0.04507 0.04888 Eigenvalues --- 0.05270 0.05535 0.08015 0.08615 0.08732 Eigenvalues --- 0.09308 0.09394 0.09697 0.10431 0.10819 Eigenvalues --- 0.11195 0.11270 0.11308 0.11547 0.11997 Eigenvalues --- 0.13507 0.13748 0.14058 0.14330 0.14478 Eigenvalues --- 0.15481 0.15717 0.17832 0.20104 0.21686 Eigenvalues --- 0.23574 0.25016 0.25096 0.25527 0.25663 Eigenvalues --- 0.29619 1.07610 1.07824 1.08574 1.11132 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.82335298D-06. DIIS coeffs: 1.69728 -0.54029 -0.12827 -0.09755 0.06883 Iteration 1 RMS(Cart)= 0.01601891 RMS(Int)= 0.00010984 Iteration 2 RMS(Cart)= 0.00012273 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88863 -0.00001 0.00035 -0.00048 -0.00013 3.88850 R2 3.88866 0.00000 0.00042 -0.00047 -0.00006 3.88861 R3 3.80240 -0.00006 -0.00020 -0.00082 -0.00102 3.80138 R4 3.80176 -0.00003 -0.00005 -0.00034 -0.00039 3.80137 R5 4.74475 0.00011 0.00190 0.00127 0.00317 4.74792 R6 4.74706 -0.00005 0.00016 0.00044 0.00060 4.74766 R7 2.21668 0.00024 0.00026 -0.00001 0.00026 2.21693 R8 2.21654 0.00025 0.00027 0.00001 0.00029 2.21683 R9 2.22138 0.00030 0.00030 0.00007 0.00037 2.22175 R10 2.22129 0.00033 0.00040 0.00009 0.00050 2.22179 R11 4.23496 -0.00021 -0.00090 -0.00144 -0.00234 4.23262 R12 4.23382 -0.00011 -0.00045 -0.00104 -0.00149 4.23233 R13 4.22549 0.00001 0.00028 -0.00032 -0.00004 4.22545 R14 4.22514 0.00008 0.00054 0.00024 0.00078 4.22592 R15 4.23154 0.00007 0.00095 0.00018 0.00113 4.23267 R16 4.23427 -0.00009 -0.00030 -0.00112 -0.00142 4.23285 A1 1.56761 -0.00004 -0.00063 -0.00042 -0.00105 1.56657 A2 1.55389 0.00003 0.00032 0.00053 0.00085 1.55475 A3 1.60382 0.00000 -0.00041 -0.00028 -0.00069 1.60313 A4 1.55781 0.00000 0.00072 0.00022 0.00094 1.55875 A5 1.55404 0.00002 0.00008 0.00025 0.00033 1.55437 A6 1.56487 0.00005 -0.00021 0.00030 0.00008 1.56495 A7 1.55638 0.00003 0.00096 0.00048 0.00145 1.55783 A8 1.60536 -0.00008 -0.00087 -0.00104 -0.00191 1.60346 A9 1.51864 0.00009 -0.00027 0.00056 0.00030 1.51894 A10 1.55918 -0.00006 0.00001 0.00037 0.00038 1.55957 A11 1.56356 -0.00015 -0.00013 -0.00111 -0.00124 1.56232 A12 1.64267 0.00012 0.00031 0.00014 0.00046 1.64312 A13 2.05896 -0.00017 -0.00035 -0.00032 -0.00067 2.05829 A14 2.02628 0.00020 0.00111 0.00104 0.00215 2.02843 A15 2.10315 -0.00004 -0.00113 -0.00095 -0.00208 2.10107 A16 1.72542 0.00002 0.00004 0.00109 0.00113 1.72655 A17 1.74790 0.00012 0.00107 0.00034 0.00141 1.74931 A18 1.73516 -0.00013 -0.00060 -0.00103 -0.00162 1.73353 A19 2.09952 -0.00007 -0.00028 -0.00027 -0.00055 2.09897 A20 2.07132 -0.00025 -0.00085 -0.00134 -0.00219 2.06913 A21 2.01875 0.00010 0.00088 0.00197 0.00286 2.02161 A22 1.74604 0.00023 -0.00001 0.00073 0.00072 1.74676 A23 1.73583 -0.00004 -0.00016 -0.00092 -0.00107 1.73475 A24 1.72494 0.00009 0.00055 -0.00022 0.00034 1.72527 A25 3.16380 0.00002 0.00117 0.00058 0.00175 3.16554 A26 3.16655 -0.00007 -0.00106 -0.00075 -0.00181 3.16473 A27 3.18032 -0.00018 -0.00132 -0.00178 -0.00310 3.17723 A28 3.17845 0.00009 -0.00267 0.00546 0.00279 3.18124 A29 3.18015 -0.00004 -0.00095 -0.00055 -0.00149 3.17865 A30 3.17741 0.00002 0.00055 0.00087 0.00141 3.17883 A31 3.13261 0.00001 0.00036 0.00025 0.00061 3.13323 A32 3.13365 -0.00001 0.00043 -0.00017 0.00026 3.13391 D1 -2.29712 0.00007 0.00106 0.00908 0.01014 -2.28698 D2 1.94369 0.00001 0.00036 0.00693 0.00729 1.95099 D3 -0.15072 0.00005 0.00120 0.00830 0.00950 -0.14122 D4 0.86745 -0.00001 0.00096 0.00828 0.00923 0.87669 D5 -1.17492 -0.00006 0.00026 0.00613 0.00639 -1.16854 D6 3.01385 -0.00003 0.00109 0.00750 0.00859 3.02244 D7 2.43242 0.00004 0.00074 0.00858 0.00932 2.44174 D8 0.39005 -0.00002 0.00004 0.00644 0.00648 0.39652 D9 -1.70437 0.00002 0.00087 0.00781 0.00868 -1.69568 D10 -0.73697 0.00007 0.00176 0.00928 0.01105 -0.72592 D11 -2.77934 0.00001 0.00106 0.00714 0.00820 -2.77114 D12 1.40943 0.00005 0.00190 0.00851 0.01041 1.41984 D13 3.09033 0.00002 -0.01127 -0.00978 -0.02104 3.06929 D14 0.93753 0.00000 -0.01006 -0.00921 -0.01927 0.91826 D15 -1.10788 -0.00001 -0.01090 -0.00950 -0.02040 -1.12828 D16 -0.07146 -0.00001 -0.01182 -0.00993 -0.02174 -0.09321 D17 -2.22427 -0.00002 -0.01061 -0.00936 -0.01997 -2.24424 D18 2.01351 -0.00003 -0.01145 -0.00965 -0.02110 1.99241 D19 -1.62509 -0.00003 -0.01191 -0.01020 -0.02211 -1.64720 D20 2.50529 -0.00004 -0.01070 -0.00964 -0.02033 2.48496 D21 0.45988 -0.00005 -0.01154 -0.00993 -0.02146 0.43842 D22 1.48736 0.00002 -0.01090 -0.00951 -0.02041 1.46695 D23 -0.66544 0.00001 -0.00969 -0.00895 -0.01864 -0.68408 D24 -2.71085 -0.00001 -0.01053 -0.00924 -0.01977 -2.73062 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.069780 0.001800 NO RMS Displacement 0.016016 0.001200 NO Predicted change in Energy=-5.313322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038963 1.073453 -0.052174 2 6 0 -0.147099 1.079714 2.002681 3 6 0 0.064726 1.127432 -2.106614 4 6 0 1.280533 2.590064 0.021165 5 6 0 -1.484397 2.471646 -0.100169 6 8 0 2.020184 3.503347 0.054272 7 8 0 -2.296684 3.321457 -0.118248 8 8 0 0.123881 1.200824 -3.275916 9 8 0 -0.211808 1.126313 3.173118 10 15 0 -1.794269 -0.716297 -0.220421 11 15 0 1.868874 -0.555558 0.083485 12 17 0 2.753165 -1.413407 -1.782790 13 17 0 1.595607 -2.426689 1.283918 14 17 0 3.736804 0.207924 1.055701 15 17 0 -1.367472 -2.484883 -1.526819 16 17 0 -3.757046 -0.097380 -1.103876 17 17 0 -2.534740 -1.750541 1.618542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057708 0.000000 3 C 2.057763 4.115027 0.000000 4 C 2.011605 2.871531 2.853931 0.000000 5 C 2.011598 2.854438 2.869236 2.770123 0.000000 6 O 3.186817 3.790437 3.760082 1.175698 3.656549 7 O 3.186721 3.760913 3.787295 3.653882 1.175719 8 O 3.230364 5.286935 1.173095 3.760129 3.779804 9 O 3.230353 1.173150 5.286969 3.782123 3.760826 10 P 2.512491 3.298637 3.226907 4.521591 3.205224 11 P 2.512354 3.228247 3.299082 3.200775 4.521297 12 Cl 4.120132 5.381169 3.713278 4.631488 5.990141 13 Cl 4.087537 3.981019 5.145006 5.182820 5.949438 14 Cl 4.029013 4.091637 4.932534 3.574650 5.807014 15 Cl 4.074466 5.162657 3.928890 5.929863 5.159087 16 Cl 4.037458 4.905911 4.136615 5.819387 3.573829 17 Cl 4.122516 3.722733 5.377429 5.995729 4.678039 6 7 8 9 10 6 O 0.000000 7 O 4.324141 0.000000 8 O 4.470764 4.508557 0.000000 9 O 4.512126 4.471963 6.458194 0.000000 10 P 5.694814 4.070174 4.085426 4.173188 0.000000 11 P 4.061829 5.694192 4.173183 4.087023 3.679241 12 Cl 5.299672 7.119734 3.997095 6.308904 4.858612 13 Cl 6.071048 7.082174 6.009735 4.411309 4.084083 14 Cl 3.848305 6.890226 5.727300 4.573667 5.751125 15 Cl 7.059388 6.046577 4.343721 6.038683 2.239805 16 Cl 6.905282 3.846111 4.632999 5.688480 2.239653 17 Cl 7.127245 5.366403 6.303534 4.011110 2.236010 11 12 13 14 15 11 P 0.000000 12 Cl 2.236260 0.000000 13 Cl 2.239832 3.430944 0.000000 14 Cl 2.239926 3.413692 3.402645 0.000000 15 Cl 4.097477 4.265352 4.084540 6.322519 0.000000 16 Cl 5.768079 6.676503 6.306991 7.804791 3.404279 17 Cl 4.814167 6.296400 4.198681 6.594288 3.434394 16 17 16 Cl 0.000000 17 Cl 3.411530 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.000924 1.042305 -0.001128 2 6 0 -0.092650 1.072128 -2.056491 3 6 0 0.096226 1.072862 2.054200 4 6 0 -1.384930 2.498407 0.074574 5 6 0 1.381143 2.503830 -0.075081 6 8 0 -2.163777 3.377632 0.125824 7 8 0 2.153089 3.389244 -0.124628 8 8 0 0.148450 1.132872 3.224594 9 8 0 -0.144748 1.132243 -3.226941 10 15 0 1.841381 -0.667837 -0.028426 11 15 0 -1.837436 -0.669870 0.027434 12 17 0 -2.496468 -1.583702 1.959129 13 17 0 -1.600649 -2.515763 -1.218944 14 17 0 -3.823237 0.017319 -0.748214 15 17 0 1.622602 -2.465694 1.289365 16 17 0 3.851928 0.030996 0.668268 17 17 0 2.443422 -1.650832 -1.944413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315465 0.1748440 0.1495304 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5596486436 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= 17458 LenC2= 3162 LenP2D= 12225. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577067945 A.U. after 13 cycles Convg = 0.9961D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.000322614 -0.000053872 -0.000049564 2 6 0.000123651 0.000019007 0.000039837 3 6 0.000107510 -0.000033000 -0.000000025 4 6 0.000152066 -0.000099492 0.000021990 5 6 0.000033087 0.000184890 0.000048551 6 8 -0.000079881 0.000037133 -0.000003117 7 8 -0.000007678 -0.000147229 -0.000007056 8 8 -0.000046494 0.000007399 0.000004618 9 8 -0.000042742 -0.000021315 -0.000030555 10 15 0.000084375 0.000042547 -0.000021856 11 15 0.000082493 0.000009581 -0.000020909 12 17 -0.000010338 0.000023144 -0.000016222 13 17 -0.000092999 0.000063350 0.000010720 14 17 0.000034350 0.000008488 0.000011804 15 17 -0.000020219 -0.000038869 0.000015017 16 17 0.000010146 0.000030544 -0.000032885 17 17 -0.000004712 -0.000032306 0.000029651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322614 RMS 0.000074557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000271590 RMS 0.000067906 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.06D-06 DEPred=-5.31D-06 R= 9.51D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 1.4270D+00 2.3444D-01 Trust test= 9.51D-01 RLast= 7.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00068 0.00197 0.04051 0.04389 0.04414 Eigenvalues --- 0.04420 0.04427 0.04485 0.04612 0.04917 Eigenvalues --- 0.05529 0.06363 0.07906 0.08602 0.09057 Eigenvalues --- 0.09330 0.09468 0.09724 0.10555 0.10724 Eigenvalues --- 0.11195 0.11302 0.11355 0.11629 0.12036 Eigenvalues --- 0.13524 0.13752 0.13987 0.14374 0.14481 Eigenvalues --- 0.15484 0.15790 0.18002 0.20384 0.21780 Eigenvalues --- 0.23023 0.25089 0.25240 0.25705 0.26693 Eigenvalues --- 0.29402 1.07650 1.08059 1.08572 1.12531 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.85172254D-07. DIIS coeffs: 0.78033 0.64301 -0.31593 -0.12026 0.01285 Iteration 1 RMS(Cart)= 0.00525402 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88850 0.00000 0.00026 -0.00031 -0.00004 3.88846 R2 3.88861 0.00000 0.00028 -0.00034 -0.00006 3.88855 R3 3.80138 0.00000 0.00009 -0.00032 -0.00023 3.80115 R4 3.80137 0.00001 0.00010 -0.00016 -0.00006 3.80131 R5 4.74792 -0.00005 0.00054 -0.00028 0.00026 4.74818 R6 4.74766 -0.00006 0.00023 -0.00057 -0.00034 4.74732 R7 2.21693 -0.00003 0.00009 -0.00007 0.00002 2.21696 R8 2.21683 -0.00001 0.00009 -0.00004 0.00004 2.21687 R9 2.22175 -0.00002 0.00009 -0.00004 0.00005 2.22180 R10 2.22179 -0.00010 0.00013 -0.00010 0.00003 2.22182 R11 4.23262 0.00002 0.00023 -0.00074 -0.00050 4.23211 R12 4.23233 0.00001 0.00002 -0.00028 -0.00027 4.23206 R13 4.22545 0.00004 0.00013 0.00005 0.00018 4.22563 R14 4.22592 0.00000 0.00014 -0.00003 0.00011 4.22603 R15 4.23267 -0.00004 0.00033 -0.00037 -0.00003 4.23264 R16 4.23285 0.00004 0.00011 -0.00022 -0.00012 4.23273 A1 1.56657 -0.00003 -0.00010 -0.00032 -0.00042 1.56614 A2 1.55475 0.00001 0.00003 0.00023 0.00025 1.55500 A3 1.60313 0.00003 -0.00003 -0.00010 -0.00013 1.60299 A4 1.55875 -0.00006 0.00016 -0.00016 0.00000 1.55875 A5 1.55437 0.00000 -0.00006 0.00016 0.00010 1.55446 A6 1.56495 0.00006 -0.00009 0.00037 0.00028 1.56523 A7 1.55783 0.00000 0.00019 0.00031 0.00049 1.55832 A8 1.60346 -0.00002 -0.00011 -0.00044 -0.00055 1.60290 A9 1.51894 0.00009 -0.00016 0.00040 0.00024 1.51918 A10 1.55957 -0.00009 -0.00010 0.00005 -0.00005 1.55952 A11 1.56232 0.00003 0.00008 -0.00017 -0.00010 1.56222 A12 1.64312 -0.00002 0.00017 -0.00029 -0.00012 1.64300 A13 2.05829 0.00011 -0.00013 0.00043 0.00030 2.05859 A14 2.02843 -0.00011 0.00010 0.00019 0.00029 2.02871 A15 2.10107 0.00001 -0.00022 -0.00033 -0.00056 2.10052 A16 1.72655 0.00000 -0.00028 0.00064 0.00036 1.72691 A17 1.74931 -0.00008 0.00055 -0.00063 -0.00008 1.74923 A18 1.73353 0.00007 0.00002 -0.00029 -0.00026 1.73327 A19 2.09897 -0.00001 0.00001 -0.00017 -0.00016 2.09881 A20 2.06913 -0.00027 0.00005 -0.00150 -0.00145 2.06767 A21 2.02161 0.00008 -0.00012 0.00133 0.00121 2.02282 A22 1.74676 0.00018 -0.00021 0.00070 0.00048 1.74724 A23 1.73475 -0.00002 0.00014 -0.00032 -0.00019 1.73457 A24 1.72527 0.00010 0.00017 0.00009 0.00025 1.72553 A25 3.16554 -0.00010 0.00021 -0.00100 -0.00079 3.16475 A26 3.16473 0.00009 0.00016 0.00050 0.00066 3.16539 A27 3.17723 0.00019 0.00123 0.00073 0.00195 3.17918 A28 3.18124 -0.00024 -0.00172 -0.00192 -0.00364 3.17760 A29 3.17865 0.00003 -0.00015 0.00017 0.00002 3.17867 A30 3.17883 -0.00004 0.00004 -0.00025 -0.00021 3.17861 A31 3.13323 0.00000 0.00002 0.00022 0.00024 3.13346 A32 3.13391 0.00000 0.00023 -0.00008 0.00016 3.13406 D1 -2.28698 0.00004 -0.00176 0.00674 0.00498 -2.28199 D2 1.95099 0.00005 -0.00134 0.00533 0.00399 1.95498 D3 -0.14122 0.00004 -0.00127 0.00588 0.00461 -0.13661 D4 0.87669 -0.00003 -0.00170 0.00615 0.00445 0.88114 D5 -1.16854 -0.00002 -0.00128 0.00474 0.00346 -1.16507 D6 3.02244 -0.00003 -0.00121 0.00529 0.00408 3.02652 D7 2.44174 0.00003 -0.00179 0.00652 0.00473 2.44648 D8 0.39652 0.00003 -0.00137 0.00511 0.00374 0.40026 D9 -1.69568 0.00003 -0.00130 0.00566 0.00436 -1.69132 D10 -0.72592 -0.00001 -0.00160 0.00657 0.00497 -0.72095 D11 -2.77114 -0.00001 -0.00118 0.00516 0.00398 -2.76716 D12 1.41984 -0.00001 -0.00111 0.00570 0.00460 1.42443 D13 3.06929 0.00000 -0.00207 -0.00393 -0.00600 3.06329 D14 0.91826 0.00002 -0.00180 -0.00326 -0.00506 0.91320 D15 -1.12828 0.00004 -0.00197 -0.00329 -0.00526 -1.13354 D16 -0.09321 -0.00003 -0.00223 -0.00408 -0.00632 -0.09952 D17 -2.24424 0.00000 -0.00196 -0.00341 -0.00538 -2.24961 D18 1.99241 0.00001 -0.00213 -0.00345 -0.00558 1.98683 D19 -1.64720 -0.00003 -0.00217 -0.00425 -0.00642 -1.65362 D20 2.48496 0.00000 -0.00190 -0.00358 -0.00548 2.47948 D21 0.43842 0.00001 -0.00207 -0.00361 -0.00568 0.43273 D22 1.46695 -0.00003 -0.00205 -0.00382 -0.00587 1.46108 D23 -0.68408 0.00000 -0.00178 -0.00315 -0.00492 -0.68901 D24 -2.73062 0.00001 -0.00195 -0.00318 -0.00513 -2.73575 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.019621 0.001800 NO RMS Displacement 0.005254 0.001200 NO Predicted change in Energy=-1.691286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038596 1.073867 -0.051859 2 6 0 -0.146724 1.078185 2.002978 3 6 0 0.066379 1.129549 -2.106157 4 6 0 1.280869 2.590230 0.023762 5 6 0 -1.484238 2.471824 -0.099050 6 8 0 2.018775 3.504903 0.058329 7 8 0 -2.299747 3.318566 -0.117045 8 8 0 0.125556 1.204260 -3.275398 9 8 0 -0.212116 1.123047 3.173457 10 15 0 -1.793857 -0.715994 -0.221458 11 15 0 1.869068 -0.555198 0.082246 12 17 0 2.745594 -1.419925 -1.784587 13 17 0 1.596175 -2.421823 1.289726 14 17 0 3.741674 0.208236 1.045318 15 17 0 -1.363648 -2.488170 -1.521398 16 17 0 -3.754184 -0.099079 -1.111374 17 17 0 -2.539689 -1.745060 1.618361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057684 0.000000 3 C 2.057732 4.114978 0.000000 4 C 2.011484 2.870819 2.853968 0.000000 5 C 2.011564 2.854767 2.869598 2.770365 0.000000 6 O 3.186669 3.789460 3.760207 1.175724 3.655561 7 O 3.186805 3.761557 3.787732 3.656653 1.175734 8 O 3.230348 5.286897 1.173119 3.760334 3.779859 9 O 3.230355 1.173162 5.286958 3.781826 3.761223 10 P 2.512628 3.298521 3.227784 4.521636 3.205156 11 P 2.512174 3.228090 3.298055 3.200486 4.521104 12 Cl 4.119837 5.380679 3.712333 4.636474 5.989843 13 Cl 4.085606 3.974479 5.146313 5.179070 5.946884 14 Cl 4.030330 4.097995 4.928327 3.573938 5.808921 15 Cl 4.074728 5.159556 3.933803 5.930526 5.161313 16 Cl 4.037817 4.909064 4.134709 5.820024 3.575891 17 Cl 4.122068 3.720876 5.378382 5.994510 4.673926 6 7 8 9 10 6 O 0.000000 7 O 4.326096 0.000000 8 O 4.471126 4.508611 0.000000 9 O 4.511556 4.472796 6.458200 0.000000 10 P 5.694771 4.067493 4.086327 4.172460 0.000000 11 P 4.062930 5.694275 4.172445 4.086981 3.679009 12 Cl 5.308346 7.119653 3.996681 6.308483 4.852371 13 Cl 6.068032 7.078791 6.012617 4.402779 4.084832 14 Cl 3.848447 6.893766 5.721622 4.582392 5.753349 15 Cl 7.060683 6.047038 4.350665 6.033952 2.239538 16 Cl 6.905357 3.845046 4.629695 5.692066 2.239512 17 Cl 7.125686 5.358125 6.304831 4.007737 2.236108 11 12 13 14 15 11 P 0.000000 12 Cl 2.236318 0.000000 13 Cl 2.239815 3.431671 0.000000 14 Cl 2.239865 3.413421 3.402956 0.000000 15 Cl 4.093715 4.253973 4.082570 6.318461 0.000000 16 Cl 5.766605 6.666705 6.307675 7.806001 3.404488 17 Cl 4.817941 6.294441 4.203734 6.602973 3.434148 16 17 16 Cl 0.000000 17 Cl 3.411115 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.000565 1.042670 -0.000976 2 6 0 -0.092263 1.072185 -2.056354 3 6 0 0.093835 1.073240 2.054413 4 6 0 -1.385417 2.498564 0.073152 5 6 0 1.381024 2.503960 -0.074149 6 8 0 -2.162701 3.379272 0.123243 7 8 0 2.156365 3.386452 -0.123184 8 8 0 0.145597 1.133638 3.224832 9 8 0 -0.143227 1.131526 -3.226906 10 15 0 1.841030 -0.667674 -0.027682 11 15 0 -1.837570 -0.669488 0.027164 12 17 0 -2.489200 -1.591338 1.957627 13 17 0 -1.601736 -2.509853 -1.227511 14 17 0 -3.826841 0.018072 -0.739031 15 17 0 1.617863 -2.470239 1.282466 16 17 0 3.849670 0.028323 0.676853 17 17 0 2.448657 -1.643762 -1.945551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315760 0.1748638 0.1495564 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5868107343 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= 17458 LenC2= 3162 LenP2D= 12226. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577069243 A.U. after 13 cycles Convg = 0.6050D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.000019000 0.000012114 -0.000006133 2 6 0.000000225 -0.000016028 0.000073419 3 6 -0.000022263 -0.000001261 -0.000049840 4 6 0.000070338 0.000081119 -0.000001759 5 6 -0.000207447 -0.000024590 0.000013049 6 8 -0.000033139 -0.000054820 0.000000640 7 8 0.000131059 -0.000039171 0.000009514 8 8 -0.000000980 -0.000007728 0.000041142 9 8 0.000007183 0.000000468 -0.000060475 10 15 0.000090871 0.000081612 0.000047811 11 15 0.000048287 -0.000041786 -0.000035638 12 17 -0.000000739 0.000015206 0.000001557 13 17 -0.000058260 0.000039692 0.000014885 14 17 0.000019225 0.000012784 0.000014081 15 17 -0.000031702 -0.000066034 -0.000019941 16 17 -0.000002134 0.000041507 -0.000062705 17 17 0.000008475 -0.000033083 0.000020391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207447 RMS 0.000051372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000177099 RMS 0.000053524 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.30D-06 DEPred=-1.69D-06 R= 7.68D-01 SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.4270D+00 7.5278D-02 Trust test= 7.68D-01 RLast= 2.51D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00061 0.00172 0.04168 0.04395 0.04414 Eigenvalues --- 0.04424 0.04430 0.04481 0.04814 0.04958 Eigenvalues --- 0.05529 0.07803 0.08545 0.08941 0.09296 Eigenvalues --- 0.09451 0.09672 0.10333 0.10489 0.10847 Eigenvalues --- 0.11174 0.11308 0.11409 0.11637 0.12124 Eigenvalues --- 0.13626 0.13761 0.13971 0.14350 0.14522 Eigenvalues --- 0.15534 0.15865 0.18112 0.20161 0.21576 Eigenvalues --- 0.21917 0.25096 0.25365 0.25832 0.28260 Eigenvalues --- 0.29861 1.07624 1.08106 1.08566 1.15146 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.01526322D-07. DIIS coeffs: 1.08380 0.03583 -0.27800 0.12238 0.03599 Iteration 1 RMS(Cart)= 0.00388360 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88846 0.00001 -0.00010 0.00024 0.00014 3.88860 R2 3.88855 0.00001 -0.00010 0.00021 0.00011 3.88866 R3 3.80115 0.00004 -0.00009 0.00025 0.00016 3.80131 R4 3.80131 0.00001 -0.00005 0.00010 0.00005 3.80135 R5 4.74818 -0.00006 -0.00004 -0.00014 -0.00018 4.74800 R6 4.74732 -0.00001 -0.00011 0.00006 -0.00005 4.74727 R7 2.21696 -0.00006 -0.00001 0.00001 -0.00001 2.21695 R8 2.21687 -0.00004 -0.00001 0.00003 0.00002 2.21689 R9 2.22180 -0.00006 -0.00001 0.00002 0.00001 2.22181 R10 2.22182 -0.00012 -0.00002 -0.00001 -0.00003 2.22179 R11 4.23211 0.00006 -0.00025 0.00052 0.00027 4.23238 R12 4.23206 0.00004 -0.00010 0.00024 0.00015 4.23221 R13 4.22563 0.00003 -0.00002 0.00037 0.00035 4.22599 R14 4.22603 -0.00001 0.00000 0.00009 0.00009 4.22612 R15 4.23264 -0.00002 -0.00007 0.00009 0.00002 4.23265 R16 4.23273 0.00003 -0.00011 0.00031 0.00020 4.23293 A1 1.56614 0.00001 -0.00003 0.00000 -0.00003 1.56612 A2 1.55500 -0.00001 0.00004 -0.00010 -0.00006 1.55494 A3 1.60299 0.00002 -0.00002 0.00019 0.00017 1.60317 A4 1.55875 -0.00004 -0.00004 -0.00038 -0.00042 1.55833 A5 1.55446 0.00001 0.00005 0.00002 0.00006 1.55453 A6 1.56523 0.00002 0.00007 0.00034 0.00041 1.56564 A7 1.55832 -0.00004 0.00001 -0.00020 -0.00019 1.55813 A8 1.60290 0.00003 -0.00007 0.00015 0.00008 1.60298 A9 1.51918 0.00010 0.00011 0.00024 0.00036 1.51954 A10 1.55952 0.00004 0.00001 -0.00002 -0.00001 1.55951 A11 1.56222 -0.00012 -0.00009 -0.00055 -0.00063 1.56159 A12 1.64300 -0.00002 -0.00003 0.00034 0.00030 1.64331 A13 2.05859 0.00014 0.00004 0.00038 0.00042 2.05901 A14 2.02871 -0.00014 0.00006 -0.00053 -0.00046 2.02825 A15 2.10052 0.00001 -0.00002 -0.00008 -0.00011 2.10041 A16 1.72691 -0.00002 0.00018 -0.00030 -0.00012 1.72678 A17 1.74923 -0.00009 -0.00015 0.00018 0.00003 1.74926 A18 1.73327 0.00010 -0.00011 0.00037 0.00026 1.73353 A19 2.09881 0.00003 -0.00005 0.00019 0.00015 2.09896 A20 2.06767 -0.00018 -0.00021 -0.00104 -0.00125 2.06642 A21 2.02282 0.00002 0.00021 0.00015 0.00036 2.02318 A22 1.74724 0.00010 0.00018 0.00043 0.00061 1.74785 A23 1.73457 -0.00001 -0.00010 0.00015 0.00005 1.73462 A24 1.72553 0.00008 -0.00002 0.00030 0.00029 1.72581 A25 3.16475 0.00001 0.00000 0.00010 0.00011 3.16486 A26 3.16539 -0.00001 -0.00013 -0.00008 -0.00021 3.16519 A27 3.17918 -0.00002 -0.00027 0.00018 -0.00009 3.17909 A28 3.17760 0.00015 0.00045 0.00030 0.00075 3.17835 A29 3.17867 0.00000 -0.00003 -0.00026 -0.00029 3.17838 A30 3.17861 -0.00001 0.00004 -0.00024 -0.00020 3.17841 A31 3.13346 0.00000 0.00004 0.00007 0.00011 3.13357 A32 3.13406 -0.00001 -0.00008 0.00002 -0.00006 3.13400 D1 -2.28199 0.00000 0.00153 0.00319 0.00473 -2.27726 D2 1.95498 0.00003 0.00120 0.00374 0.00495 1.95992 D3 -0.13661 0.00001 0.00132 0.00378 0.00510 -0.13151 D4 0.88114 -0.00001 0.00142 0.00297 0.00439 0.88553 D5 -1.16507 0.00002 0.00109 0.00352 0.00461 -1.16046 D6 3.02652 0.00001 0.00120 0.00356 0.00477 3.03129 D7 2.44648 0.00001 0.00150 0.00332 0.00482 2.45129 D8 0.40026 0.00004 0.00116 0.00387 0.00503 0.40530 D9 -1.69132 0.00003 0.00128 0.00391 0.00519 -1.68614 D10 -0.72095 -0.00004 0.00149 0.00284 0.00433 -0.71662 D11 -2.76716 -0.00001 0.00116 0.00339 0.00455 -2.76261 D12 1.42443 -0.00002 0.00127 0.00343 0.00471 1.42914 D13 3.06329 -0.00001 -0.00043 -0.00234 -0.00277 3.06052 D14 0.91320 -0.00001 -0.00043 -0.00211 -0.00255 0.91066 D15 -1.13354 0.00001 -0.00042 -0.00180 -0.00222 -1.13576 D16 -0.09952 0.00001 -0.00041 -0.00232 -0.00273 -0.10225 D17 -2.24961 0.00001 -0.00041 -0.00209 -0.00251 -2.25212 D18 1.98683 0.00003 -0.00040 -0.00178 -0.00218 1.98465 D19 -1.65362 0.00000 -0.00046 -0.00233 -0.00279 -1.65641 D20 2.47948 0.00000 -0.00046 -0.00211 -0.00257 2.47691 D21 0.43273 0.00002 -0.00045 -0.00180 -0.00224 0.43049 D22 1.46108 -0.00003 -0.00041 -0.00250 -0.00291 1.45818 D23 -0.68901 -0.00002 -0.00041 -0.00227 -0.00269 -0.69169 D24 -2.73575 0.00000 -0.00040 -0.00196 -0.00236 -2.73811 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.016375 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-5.695326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038526 1.073795 -0.051656 2 6 0 -0.145658 1.076533 2.003309 3 6 0 0.065912 1.130544 -2.106009 4 6 0 1.280589 2.590545 0.024522 5 6 0 -1.485121 2.470865 -0.096986 6 8 0 2.018326 3.505345 0.059533 7 8 0 -2.300548 3.317691 -0.113763 8 8 0 0.124847 1.205569 -3.275252 9 8 0 -0.210211 1.120393 3.173869 10 15 0 -1.793751 -0.715879 -0.222203 11 15 0 1.869601 -0.554774 0.081340 12 17 0 2.742814 -1.422598 -1.785666 13 17 0 1.596573 -2.418888 1.292681 14 17 0 3.744067 0.209449 1.040403 15 17 0 -1.361003 -2.491795 -1.516430 16 17 0 -3.750767 -0.099647 -1.120039 17 17 0 -2.545851 -1.739732 1.618202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057757 0.000000 3 C 2.057789 4.115116 0.000000 4 C 2.011567 2.870891 2.854156 0.000000 5 C 2.011590 2.854744 2.870250 2.770964 0.000000 6 O 3.186760 3.789488 3.760474 1.175730 3.656335 7 O 3.186796 3.761428 3.788508 3.656831 1.175720 8 O 3.230422 5.287063 1.173129 3.760639 3.780786 9 O 3.230427 1.173159 5.287103 3.781827 3.761338 10 P 2.512535 3.298766 3.227438 4.521602 3.204103 11 P 2.512145 3.227444 3.298194 3.200499 4.521111 12 Cl 4.120027 5.380080 3.713079 4.638986 5.990503 13 Cl 4.084069 3.969676 5.147085 5.177112 5.944552 14 Cl 4.030844 4.099876 4.927185 3.573563 5.809653 15 Cl 4.075284 5.157382 3.937643 5.931502 5.163160 16 Cl 4.037220 4.912791 4.129473 5.819081 3.575937 17 Cl 4.122018 3.720293 5.378619 5.994394 4.668635 6 7 8 9 10 6 O 0.000000 7 O 4.326421 0.000000 8 O 4.471579 4.509835 0.000000 9 O 4.511481 4.472824 6.458381 0.000000 10 P 5.694738 4.066730 4.085841 4.172865 0.000000 11 P 4.062900 5.694225 4.172491 4.086017 3.679435 12 Cl 5.311710 7.120471 3.997484 6.307468 4.850185 13 Cl 6.065893 7.076297 6.014040 4.396572 4.085267 14 Cl 3.847495 6.894247 5.719780 4.584519 5.754810 15 Cl 7.061813 6.049822 4.355652 6.030848 2.239681 16 Cl 6.904332 3.846288 4.622653 5.697516 2.239590 17 Cl 7.125447 5.351393 6.305023 4.006948 2.236295 11 12 13 14 15 11 P 0.000000 12 Cl 2.236366 0.000000 13 Cl 2.239824 3.432591 0.000000 14 Cl 2.239970 3.413613 3.403458 0.000000 15 Cl 4.091665 4.249351 4.079666 6.316317 0.000000 16 Cl 5.765326 6.660319 6.308260 7.806125 3.404477 17 Cl 4.823099 6.297370 4.210332 6.610312 3.434440 16 17 16 Cl 0.000000 17 Cl 3.411696 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.000297 1.042484 -0.000697 2 6 0 -0.093575 1.071933 -2.056101 3 6 0 0.094158 1.072587 2.054730 4 6 0 -1.385666 2.498480 0.074035 5 6 0 1.381295 2.503255 -0.074778 6 8 0 -2.162986 3.379149 0.124383 7 8 0 2.156272 3.386016 -0.124380 8 8 0 0.146197 1.132422 3.225176 9 8 0 -0.145407 1.131122 -3.226618 10 15 0 1.841116 -0.667335 -0.027857 11 15 0 -1.837903 -0.669563 0.027383 12 17 0 -2.485822 -1.595952 1.956978 13 17 0 -1.602157 -2.506369 -1.232530 14 17 0 -3.828831 0.018888 -0.734002 15 17 0 1.615424 -2.474732 1.275428 16 17 0 3.847177 0.027567 0.685302 17 17 0 2.454765 -1.636347 -1.947614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316026 0.1748429 0.1495663 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5880027800 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= 17458 LenC2= 3162 LenP2D= 12226. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577070255 A.U. after 12 cycles Convg = 0.4177D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.000032187 -0.000010739 0.000014497 2 6 0.000005087 -0.000009133 0.000053478 3 6 -0.000029945 0.000004619 -0.000044761 4 6 0.000047345 0.000093090 -0.000000959 5 6 -0.000106576 0.000026452 -0.000003005 6 8 -0.000045897 -0.000069889 -0.000003838 7 8 0.000076775 -0.000045319 0.000011171 8 8 0.000000765 -0.000004676 0.000057540 9 8 0.000001463 0.000000642 -0.000064030 10 15 0.000094942 0.000036734 0.000052710 11 15 0.000034138 -0.000018842 -0.000037819 12 17 0.000001829 0.000003190 0.000029264 13 17 -0.000025886 0.000036447 -0.000001191 14 17 -0.000000926 -0.000011934 0.000003311 15 17 -0.000043326 -0.000046031 -0.000002356 16 17 0.000009525 0.000033184 -0.000044749 17 17 0.000012874 -0.000017796 -0.000019262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106576 RMS 0.000039583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150750 RMS 0.000042161 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.01D-06 DEPred=-5.70D-07 R= 1.78D+00 SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.4270D+00 5.6627D-02 Trust test= 1.78D+00 RLast= 1.89D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00050 0.00130 0.04198 0.04398 0.04401 Eigenvalues --- 0.04424 0.04436 0.04459 0.04715 0.04967 Eigenvalues --- 0.05352 0.07812 0.08283 0.08648 0.09273 Eigenvalues --- 0.09524 0.09633 0.10138 0.10543 0.10911 Eigenvalues --- 0.11274 0.11361 0.11524 0.11697 0.12282 Eigenvalues --- 0.13679 0.13759 0.14101 0.14318 0.14717 Eigenvalues --- 0.15337 0.15562 0.16535 0.19193 0.20725 Eigenvalues --- 0.22467 0.24783 0.25622 0.26035 0.27124 Eigenvalues --- 0.30918 1.07854 1.07917 1.08577 1.13229 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.45072265D-07. DIIS coeffs: 2.61784 -1.43969 -0.21883 -0.01347 0.05415 Iteration 1 RMS(Cart)= 0.00964357 RMS(Int)= 0.00003716 Iteration 2 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88860 -0.00001 0.00019 -0.00020 -0.00001 3.88859 R2 3.88866 -0.00001 0.00014 -0.00022 -0.00008 3.88858 R3 3.80131 0.00002 0.00027 -0.00003 0.00024 3.80155 R4 3.80135 0.00001 0.00008 0.00007 0.00015 3.80150 R5 4.74800 -0.00006 -0.00052 -0.00039 -0.00091 4.74710 R6 4.74727 0.00000 -0.00024 0.00021 -0.00003 4.74723 R7 2.21695 -0.00006 -0.00003 -0.00005 -0.00008 2.21687 R8 2.21689 -0.00006 0.00001 -0.00004 -0.00003 2.21686 R9 2.22181 -0.00008 -0.00001 -0.00007 -0.00008 2.22173 R10 2.22179 -0.00009 -0.00008 -0.00001 -0.00009 2.22170 R11 4.23238 0.00003 0.00046 -0.00018 0.00028 4.23266 R12 4.23221 0.00002 0.00029 -0.00018 0.00011 4.23232 R13 4.22599 -0.00001 0.00060 -0.00049 0.00011 4.22610 R14 4.22612 -0.00002 0.00010 -0.00033 -0.00023 4.22589 R15 4.23265 -0.00003 -0.00009 -0.00021 -0.00030 4.23236 R16 4.23293 0.00000 0.00038 -0.00043 -0.00005 4.23288 A1 1.56612 0.00001 -0.00004 0.00005 0.00001 1.56612 A2 1.55494 -0.00001 -0.00011 -0.00010 -0.00022 1.55472 A3 1.60317 0.00002 0.00027 0.00023 0.00051 1.60368 A4 1.55833 -0.00003 -0.00073 -0.00021 -0.00094 1.55740 A5 1.55453 0.00000 0.00012 -0.00003 0.00008 1.55461 A6 1.56564 0.00000 0.00070 0.00003 0.00073 1.56637 A7 1.55813 -0.00003 -0.00032 -0.00026 -0.00059 1.55754 A8 1.60298 0.00004 0.00016 0.00029 0.00045 1.60343 A9 1.51954 0.00002 0.00064 -0.00014 0.00051 1.52005 A10 1.55951 0.00006 -0.00003 0.00036 0.00032 1.55983 A11 1.56159 -0.00006 -0.00094 -0.00028 -0.00122 1.56037 A12 1.64331 -0.00002 0.00036 0.00007 0.00044 1.64374 A13 2.05901 0.00015 0.00082 0.00102 0.00184 2.06085 A14 2.02825 -0.00013 -0.00084 -0.00085 -0.00169 2.02656 A15 2.10041 0.00003 -0.00013 0.00024 0.00011 2.10052 A16 1.72678 -0.00003 -0.00018 -0.00023 -0.00040 1.72638 A17 1.74926 -0.00011 -0.00015 -0.00038 -0.00053 1.74873 A18 1.73353 0.00008 0.00048 0.00005 0.00053 1.73406 A19 2.09896 0.00006 0.00024 0.00055 0.00079 2.09975 A20 2.06642 -0.00011 -0.00217 -0.00089 -0.00306 2.06336 A21 2.02318 0.00003 0.00065 0.00076 0.00141 2.02459 A22 1.74785 0.00003 0.00104 0.00006 0.00110 1.74896 A23 1.73462 -0.00004 0.00011 -0.00029 -0.00018 1.73444 A24 1.72581 0.00003 0.00048 -0.00031 0.00017 1.72598 A25 3.16486 0.00000 0.00002 -0.00009 -0.00007 3.16479 A26 3.16519 -0.00001 -0.00017 -0.00014 -0.00031 3.16488 A27 3.17909 -0.00002 0.00053 -0.00058 -0.00005 3.17904 A28 3.17835 0.00005 0.00064 -0.00026 0.00038 3.17873 A29 3.17838 0.00001 -0.00036 0.00007 -0.00029 3.17809 A30 3.17841 0.00000 -0.00044 0.00022 -0.00021 3.17819 A31 3.13357 0.00000 0.00019 -0.00026 -0.00007 3.13350 A32 3.13400 -0.00001 -0.00011 -0.00063 -0.00074 3.13326 D1 -2.27726 -0.00001 0.00801 0.00345 0.01146 -2.26581 D2 1.95992 0.00002 0.00829 0.00364 0.01193 1.97186 D3 -0.13151 0.00001 0.00851 0.00417 0.01268 -0.11883 D4 0.88553 0.00000 0.00744 0.00353 0.01097 0.89650 D5 -1.16046 0.00003 0.00772 0.00373 0.01145 -1.14902 D6 3.03129 0.00002 0.00794 0.00425 0.01219 3.04348 D7 2.45129 0.00000 0.00816 0.00356 0.01172 2.46301 D8 0.40530 0.00003 0.00844 0.00376 0.01220 0.41749 D9 -1.68614 0.00002 0.00866 0.00428 0.01294 -1.67320 D10 -0.71662 -0.00003 0.00731 0.00326 0.01057 -0.70605 D11 -2.76261 -0.00001 0.00759 0.00346 0.01105 -2.75157 D12 1.42914 -0.00001 0.00781 0.00398 0.01179 1.44093 D13 3.06052 -0.00001 -0.00409 -0.00296 -0.00705 3.05347 D14 0.91066 -0.00001 -0.00367 -0.00268 -0.00636 0.90430 D15 -1.13576 0.00001 -0.00311 -0.00216 -0.00527 -1.14103 D16 -0.10225 0.00000 -0.00401 -0.00294 -0.00695 -0.10920 D17 -2.25212 0.00001 -0.00359 -0.00266 -0.00625 -2.25837 D18 1.98465 0.00003 -0.00303 -0.00214 -0.00517 1.97948 D19 -1.65641 0.00000 -0.00413 -0.00291 -0.00704 -1.66344 D20 2.47691 0.00000 -0.00371 -0.00264 -0.00634 2.47057 D21 0.43049 0.00002 -0.00314 -0.00212 -0.00526 0.42524 D22 1.45818 -0.00003 -0.00431 -0.00318 -0.00749 1.45068 D23 -0.69169 -0.00002 -0.00389 -0.00290 -0.00680 -0.69849 D24 -2.73811 0.00000 -0.00333 -0.00238 -0.00571 -2.74382 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.040037 0.001800 NO RMS Displacement 0.009645 0.001200 NO Predicted change in Energy=-1.130206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.038159 1.073726 -0.051113 2 6 0 -0.142899 1.072753 2.003972 3 6 0 0.064476 1.133367 -2.105434 4 6 0 1.279668 2.591711 0.026180 5 6 0 -1.486934 2.468788 -0.091906 6 8 0 2.016596 3.507084 0.061830 7 8 0 -2.303322 3.314681 -0.105295 8 8 0 0.122515 1.209661 -3.274624 9 8 0 -0.205974 1.114251 3.174657 10 15 0 -1.792734 -0.715681 -0.224070 11 15 0 1.870999 -0.553831 0.079118 12 17 0 2.736151 -1.430153 -1.787524 13 17 0 1.597688 -2.411455 1.300036 14 17 0 3.750265 0.210908 1.028271 15 17 0 -1.355131 -2.501051 -1.503829 16 17 0 -3.741151 -0.100437 -1.141226 17 17 0 -2.560760 -1.726903 1.616810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057752 0.000000 3 C 2.057747 4.115081 0.000000 4 C 2.011696 2.870991 2.854336 0.000000 5 C 2.011669 2.854479 2.871327 2.771848 0.000000 6 O 3.186849 3.789630 3.760630 1.175688 3.657378 7 O 3.186814 3.760676 3.790139 3.657566 1.175672 8 O 3.230374 5.287037 1.173113 3.760900 3.782251 9 O 3.230386 1.173117 5.287047 3.781921 3.761125 10 P 2.512055 3.299185 3.226102 4.521185 3.201847 11 P 2.512128 3.225929 3.298853 3.201079 4.521193 12 Cl 4.120841 5.378559 3.716255 4.646101 5.992605 13 Cl 4.080206 3.957887 5.149148 5.172573 5.938785 14 Cl 4.032578 4.105057 4.925046 3.574389 5.812149 15 Cl 4.077232 5.152305 3.947937 5.934586 5.168191 16 Cl 4.034743 4.920981 4.115186 5.815420 3.575399 17 Cl 4.121772 3.719411 5.378485 5.994115 4.655817 6 7 8 9 10 6 O 0.000000 7 O 4.327429 0.000000 8 O 4.471870 4.512255 0.000000 9 O 4.511669 4.472007 6.458346 0.000000 10 P 5.694249 4.064311 4.084237 4.173464 0.000000 11 P 4.063560 5.694239 4.173090 4.083953 3.679818 12 Cl 5.321107 7.123176 4.001397 6.305024 4.844136 13 Cl 6.061166 7.069758 6.017983 4.381552 4.085769 14 Cl 3.847648 6.896688 5.716028 4.590733 5.757757 15 Cl 7.065233 6.056212 4.369042 6.023221 2.239827 16 Cl 6.900232 3.847536 4.603874 5.709622 2.239649 17 Cl 7.124940 5.333806 6.304720 4.005503 2.236353 11 12 13 14 15 11 P 0.000000 12 Cl 2.236242 0.000000 13 Cl 2.239667 3.433959 0.000000 14 Cl 2.239946 3.413240 3.403561 0.000000 15 Cl 4.087212 4.238619 4.072938 6.311206 0.000000 16 Cl 5.761166 6.643891 6.309022 7.805444 3.404044 17 Cl 4.835399 6.303556 4.226304 6.628011 3.433837 16 17 16 Cl 0.000000 17 Cl 3.412547 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.000045 1.042221 -0.000136 2 6 0 -0.096489 1.071503 -2.055414 3 6 0 0.096008 1.071647 2.055162 4 6 0 -1.384725 2.499443 0.076258 5 6 0 1.382900 2.501215 -0.076682 6 8 0 -2.161284 3.380670 0.127629 7 8 0 2.158567 3.383187 -0.128364 8 8 0 0.149127 1.130713 3.225583 9 8 0 -0.149945 1.130345 -3.225834 10 15 0 1.840367 -0.667412 -0.028253 11 15 0 -1.839018 -0.668870 0.028168 12 17 0 -2.478209 -1.606772 1.954968 13 17 0 -1.604553 -2.496834 -1.244499 14 17 0 -3.833906 0.021182 -0.721234 15 17 0 1.609057 -2.486594 1.257787 16 17 0 3.839988 0.024525 0.705753 17 17 0 2.468799 -1.619695 -1.951663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316689 0.1748243 0.1495877 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6230214987 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= 17458 LenC2= 3163 LenP2D= 12227. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071548 A.U. after 13 cycles Convg = 0.5727D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000011868 -0.000001525 0.000028350 2 6 -0.000011170 -0.000003030 -0.000007121 3 6 -0.000030534 0.000015381 -0.000006453 4 6 -0.000028059 0.000047480 -0.000010831 5 6 0.000031928 0.000011167 0.000006434 6 8 -0.000004482 -0.000024063 -0.000001014 7 8 -0.000008881 0.000007246 -0.000004603 8 8 0.000007152 0.000000353 0.000007887 9 8 0.000000000 0.000005231 0.000001184 10 15 0.000074822 -0.000046413 0.000044748 11 15 -0.000022195 0.000026179 -0.000027390 12 17 0.000007406 -0.000026285 0.000028226 13 17 0.000014712 -0.000018675 -0.000006157 14 17 -0.000012064 -0.000003671 -0.000000006 15 17 -0.000034316 -0.000015606 -0.000003586 16 17 -0.000002660 0.000025455 -0.000025535 17 17 0.000006474 0.000000777 -0.000024134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074822 RMS 0.000022112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100585 RMS 0.000028409 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.29D-06 DEPred=-1.13D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.4270D+00 1.3980D-01 Trust test= 1.14D+00 RLast= 4.66D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00046 0.00130 0.04176 0.04236 0.04408 Eigenvalues --- 0.04416 0.04441 0.04455 0.04690 0.04987 Eigenvalues --- 0.05301 0.07521 0.08255 0.08616 0.09275 Eigenvalues --- 0.09603 0.09638 0.10158 0.10566 0.10855 Eigenvalues --- 0.11281 0.11372 0.11447 0.11750 0.12110 Eigenvalues --- 0.13629 0.13753 0.14067 0.14191 0.14623 Eigenvalues --- 0.14850 0.15557 0.16214 0.18965 0.20983 Eigenvalues --- 0.22692 0.24567 0.25699 0.26177 0.26936 Eigenvalues --- 0.30525 1.07686 1.08122 1.08582 1.11268 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.31638993D-07. DIIS coeffs: 1.45423 -0.97670 0.39946 0.08829 0.03471 Iteration 1 RMS(Cart)= 0.00276866 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88859 -0.00001 -0.00007 0.00005 -0.00001 3.88858 R2 3.88858 0.00000 -0.00008 0.00008 0.00000 3.88858 R3 3.80155 0.00000 0.00009 -0.00003 0.00006 3.80162 R4 3.80150 0.00000 0.00006 -0.00007 -0.00001 3.80150 R5 4.74710 0.00000 -0.00046 0.00012 -0.00034 4.74675 R6 4.74723 0.00001 0.00003 -0.00009 -0.00005 4.74718 R7 2.21687 0.00000 -0.00004 0.00003 -0.00002 2.21685 R8 2.21686 -0.00001 -0.00004 0.00003 -0.00001 2.21685 R9 2.22173 -0.00002 -0.00006 0.00002 -0.00004 2.22169 R10 2.22170 0.00001 -0.00005 0.00003 -0.00002 2.22168 R11 4.23266 0.00001 0.00013 0.00010 0.00023 4.23289 R12 4.23232 0.00002 0.00006 0.00026 0.00032 4.23264 R13 4.22610 -0.00002 -0.00016 0.00002 -0.00013 4.22596 R14 4.22589 -0.00001 -0.00019 0.00008 -0.00011 4.22578 R15 4.23236 0.00001 -0.00018 0.00028 0.00010 4.23245 R16 4.23288 -0.00001 -0.00006 0.00003 -0.00003 4.23285 A1 1.56612 0.00001 0.00011 0.00000 0.00011 1.56623 A2 1.55472 -0.00001 -0.00013 -0.00008 -0.00021 1.55451 A3 1.60368 0.00001 0.00018 0.00003 0.00021 1.60388 A4 1.55740 0.00000 -0.00024 0.00005 -0.00019 1.55721 A5 1.55461 -0.00001 -0.00002 -0.00007 -0.00009 1.55452 A6 1.56637 -0.00002 0.00008 -0.00005 0.00003 1.56640 A7 1.55754 -0.00001 -0.00028 0.00003 -0.00025 1.55730 A8 1.60343 0.00003 0.00030 0.00008 0.00038 1.60381 A9 1.52005 -0.00007 0.00000 -0.00017 -0.00016 1.51988 A10 1.55983 0.00006 0.00015 0.00023 0.00037 1.56021 A11 1.56037 0.00004 -0.00017 0.00010 -0.00007 1.56030 A12 1.64374 -0.00002 0.00004 -0.00016 -0.00012 1.64362 A13 2.06085 0.00010 0.00060 0.00045 0.00105 2.06190 A14 2.02656 -0.00009 -0.00063 -0.00041 -0.00105 2.02552 A15 2.10052 0.00002 0.00025 -0.00006 0.00019 2.10070 A16 1.72638 -0.00002 -0.00020 -0.00016 -0.00037 1.72601 A17 1.74873 -0.00006 -0.00029 0.00006 -0.00023 1.74850 A18 1.73406 0.00004 0.00019 0.00011 0.00030 1.73436 A19 2.09975 0.00008 0.00032 0.00028 0.00061 2.10036 A20 2.06336 0.00003 -0.00048 -0.00029 -0.00077 2.06259 A21 2.02459 -0.00003 0.00020 0.00006 0.00026 2.02485 A22 1.74896 -0.00008 0.00010 -0.00023 -0.00014 1.74882 A23 1.73444 -0.00002 -0.00005 0.00006 0.00001 1.73445 A24 1.72598 -0.00001 -0.00012 0.00012 0.00000 1.72598 A25 3.16479 0.00001 -0.00005 0.00009 0.00004 3.16482 A26 3.16488 -0.00001 -0.00005 -0.00002 -0.00007 3.16481 A27 3.17904 -0.00003 -0.00011 -0.00009 -0.00020 3.17884 A28 3.17873 0.00000 0.00013 -0.00009 0.00004 3.17877 A29 3.17809 0.00001 0.00007 0.00011 0.00018 3.17827 A30 3.17819 0.00001 -0.00001 0.00006 0.00005 3.17824 A31 3.13350 0.00000 -0.00014 0.00009 -0.00005 3.13345 A32 3.13326 0.00001 -0.00033 0.00049 0.00016 3.13342 D1 -2.26581 -0.00003 0.00177 0.00061 0.00238 -2.26343 D2 1.97186 -0.00001 0.00209 0.00083 0.00292 1.97478 D3 -0.11883 0.00000 0.00219 0.00112 0.00331 -0.11552 D4 0.89650 0.00000 0.00182 0.00075 0.00257 0.89907 D5 -1.14902 0.00002 0.00214 0.00096 0.00310 -1.14591 D6 3.04348 0.00003 0.00224 0.00125 0.00350 3.04698 D7 2.46301 -0.00002 0.00190 0.00069 0.00260 2.46561 D8 0.41749 0.00000 0.00223 0.00091 0.00313 0.42063 D9 -1.67320 0.00001 0.00233 0.00120 0.00353 -1.66967 D10 -0.70605 -0.00002 0.00154 0.00066 0.00220 -0.70385 D11 -2.75157 -0.00001 0.00187 0.00087 0.00274 -2.74883 D12 1.44093 0.00000 0.00197 0.00116 0.00313 1.44406 D13 3.05347 -0.00001 -0.00029 -0.00240 -0.00269 3.05078 D14 0.90430 0.00000 -0.00027 -0.00203 -0.00229 0.90201 D15 -1.14103 0.00000 0.00012 -0.00201 -0.00189 -1.14292 D16 -0.10920 0.00000 -0.00020 -0.00247 -0.00267 -0.11187 D17 -2.25837 0.00000 -0.00018 -0.00209 -0.00227 -2.26064 D18 1.97948 0.00001 0.00021 -0.00207 -0.00186 1.97762 D19 -1.66344 0.00000 -0.00018 -0.00241 -0.00259 -1.66603 D20 2.47057 0.00001 -0.00016 -0.00203 -0.00219 2.46838 D21 0.42524 0.00002 0.00023 -0.00201 -0.00178 0.42345 D22 1.45068 -0.00002 -0.00045 -0.00244 -0.00289 1.44780 D23 -0.69849 -0.00001 -0.00043 -0.00206 -0.00249 -0.70098 D24 -2.74382 0.00000 -0.00004 -0.00204 -0.00208 -2.74590 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010844 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-1.899430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.037971 1.073663 -0.050870 2 6 0 -0.142205 1.071744 2.004233 3 6 0 0.063819 1.134457 -2.105198 4 6 0 1.279145 2.592301 0.026545 5 6 0 -1.487241 2.468245 -0.090269 6 8 0 2.015805 3.507859 0.062245 7 8 0 -2.303882 3.313889 -0.102965 8 8 0 0.121453 1.211385 -3.274361 9 8 0 -0.205077 1.112845 3.174935 10 15 0 -1.791956 -0.715983 -0.224702 11 15 0 1.871383 -0.553680 0.078632 12 17 0 2.733942 -1.433904 -1.787305 13 17 0 1.598415 -2.409119 1.303039 14 17 0 3.752123 0.211631 1.024359 15 17 0 -1.354214 -2.503669 -1.501386 16 17 0 -3.737913 -0.099977 -1.146964 17 17 0 -2.564332 -1.724269 1.615884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057746 0.000000 3 C 2.057747 4.115071 0.000000 4 C 2.011728 2.871164 2.854235 0.000000 5 C 2.011665 2.854168 2.871362 2.771629 0.000000 6 O 3.186865 3.789853 3.760465 1.175666 3.657238 7 O 3.186798 3.760365 3.790102 3.657260 1.175660 8 O 3.230368 5.287019 1.173107 3.760738 3.782332 9 O 3.230368 1.173109 5.287020 3.782072 3.760666 10 P 2.511874 3.299363 3.225569 4.521009 3.201598 11 P 2.512100 3.225598 3.299425 3.201664 4.521163 12 Cl 4.121480 5.378314 3.718479 4.649388 5.993754 13 Cl 4.079288 3.954471 5.150533 5.171612 5.937277 14 Cl 4.032869 4.106792 4.924360 3.574751 5.812542 15 Cl 4.078455 5.151884 3.951123 5.936166 5.169998 16 Cl 4.033413 4.922610 4.110378 5.813463 3.574618 17 Cl 4.121770 3.719570 5.378284 5.994254 4.652768 6 7 8 9 10 6 O 0.000000 7 O 4.327196 0.000000 8 O 4.471610 4.512264 0.000000 9 O 4.511901 4.471488 6.458309 0.000000 10 P 5.694052 4.064080 4.083663 4.173766 0.000000 11 P 4.064140 5.694199 4.173760 4.083636 3.679457 12 Cl 5.325183 7.124480 4.004246 6.304569 4.841579 13 Cl 6.060067 7.068068 6.020137 4.377306 4.085990 14 Cl 3.847803 6.897106 5.714916 4.593103 5.758249 15 Cl 7.066856 6.058170 4.372947 6.022264 2.239947 16 Cl 6.898112 3.847188 4.597847 5.712327 2.239817 17 Cl 7.125069 5.329662 6.304442 4.005738 2.236283 11 12 13 14 15 11 P 0.000000 12 Cl 2.236185 0.000000 13 Cl 2.239718 3.433758 0.000000 14 Cl 2.239930 3.413199 3.403594 0.000000 15 Cl 4.086978 4.235466 4.073297 6.310858 0.000000 16 Cl 5.759525 6.638848 6.309599 7.804639 3.403729 17 Cl 4.838283 6.303786 4.230290 6.632889 3.433543 16 17 16 Cl 0.000000 17 Cl 3.413055 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 0.000032 1.042183 -0.000016 2 6 0 -0.097530 1.071624 -2.055237 3 6 0 0.097357 1.071673 2.055217 4 6 0 -1.383896 2.500197 0.077373 5 6 0 1.383397 2.500634 -0.077596 6 8 0 -2.160094 3.381676 0.129365 7 8 0 2.159338 3.382323 -0.129733 8 8 0 0.151178 1.130752 3.225599 9 8 0 -0.151491 1.130701 -3.225614 10 15 0 1.839675 -0.667905 -0.028646 11 15 0 -1.839336 -0.668534 0.028617 12 17 0 -2.475413 -1.611182 1.954063 13 17 0 -1.606195 -2.493618 -1.248508 14 17 0 -3.835514 0.022597 -0.716297 15 17 0 1.608192 -2.490041 1.253383 16 17 0 3.837594 0.024006 0.710515 17 17 0 2.471699 -1.616084 -1.952825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316533 0.1748359 0.1495876 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6257022886 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= 17458 LenC2= 3164 LenP2D= 12227. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071848 A.U. after 12 cycles Convg = 0.4843D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000018927 0.000016312 0.000022487 2 6 -0.000003498 -0.000000497 -0.000012914 3 6 -0.000010881 0.000005455 0.000008034 4 6 -0.000026635 -0.000000936 -0.000000509 5 6 0.000032243 -0.000002991 -0.000013258 6 8 0.000008360 0.000007736 -0.000002329 7 8 -0.000019963 0.000019952 0.000004468 8 8 0.000003918 0.000002416 -0.000007270 9 8 -0.000001593 0.000001922 0.000010722 10 15 0.000025059 -0.000059813 0.000003229 11 15 -0.000022700 0.000016042 -0.000009937 12 17 0.000007816 -0.000017382 0.000012152 13 17 0.000014025 -0.000015527 -0.000004863 14 17 -0.000012549 0.000000266 -0.000003275 15 17 -0.000015857 0.000010653 0.000011450 16 17 0.000004301 0.000011691 -0.000002939 17 17 -0.000000972 0.000004701 -0.000015249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059813 RMS 0.000015177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055290 RMS 0.000016320 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -3.00D-07 DEPred=-1.90D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.32D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00043 0.00132 0.03740 0.04267 0.04408 Eigenvalues --- 0.04419 0.04439 0.04480 0.04563 0.05052 Eigenvalues --- 0.05380 0.07466 0.08479 0.08605 0.09276 Eigenvalues --- 0.09503 0.09652 0.10143 0.10535 0.10937 Eigenvalues --- 0.11168 0.11299 0.11382 0.12037 0.12093 Eigenvalues --- 0.13309 0.13717 0.13770 0.14136 0.14398 Eigenvalues --- 0.14916 0.15562 0.16227 0.18866 0.20512 Eigenvalues --- 0.21483 0.22926 0.25642 0.25790 0.26301 Eigenvalues --- 0.29035 1.07747 1.08174 1.08572 1.13964 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.85143615D-08. DIIS coeffs: 1.57542 -0.56486 -0.19548 0.16812 0.01680 Iteration 1 RMS(Cart)= 0.00156238 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88858 0.00000 -0.00003 0.00003 0.00000 3.88857 R2 3.88858 0.00000 -0.00002 0.00002 0.00000 3.88858 R3 3.80162 -0.00001 0.00001 -0.00003 -0.00002 3.80159 R4 3.80150 0.00000 -0.00001 0.00004 0.00003 3.80153 R5 4.74675 0.00001 -0.00018 0.00025 0.00007 4.74683 R6 4.74718 0.00000 -0.00001 -0.00005 -0.00007 4.74712 R7 2.21685 0.00001 -0.00001 0.00001 0.00000 2.21686 R8 2.21685 0.00001 -0.00001 0.00001 0.00000 2.21685 R9 2.22169 0.00001 -0.00003 0.00003 0.00000 2.22168 R10 2.22168 0.00003 -0.00001 0.00002 0.00001 2.22169 R11 4.23289 -0.00002 0.00009 -0.00022 -0.00013 4.23276 R12 4.23264 0.00000 0.00016 -0.00001 0.00015 4.23279 R13 4.22596 -0.00001 -0.00014 0.00001 -0.00014 4.22582 R14 4.22578 0.00000 -0.00008 0.00007 -0.00001 4.22577 R15 4.23245 0.00001 0.00005 0.00007 0.00012 4.23257 R16 4.23285 -0.00001 -0.00005 -0.00004 -0.00009 4.23276 A1 1.56623 0.00000 0.00007 0.00000 0.00008 1.56631 A2 1.55451 0.00000 -0.00012 0.00002 -0.00009 1.55442 A3 1.60388 0.00000 0.00009 0.00004 0.00013 1.60401 A4 1.55721 0.00000 -0.00004 0.00000 -0.00004 1.55716 A5 1.55452 -0.00001 -0.00006 -0.00002 -0.00009 1.55444 A6 1.56640 -0.00001 -0.00006 -0.00001 -0.00007 1.56633 A7 1.55730 0.00000 -0.00012 -0.00001 -0.00013 1.55716 A8 1.60381 0.00001 0.00022 -0.00001 0.00020 1.60401 A9 1.51988 -0.00004 -0.00016 -0.00006 -0.00022 1.51966 A10 1.56021 0.00002 0.00022 0.00001 0.00023 1.56044 A11 1.56030 0.00003 0.00007 0.00005 0.00011 1.56041 A12 1.64362 -0.00001 -0.00012 0.00001 -0.00011 1.64351 A13 2.06190 0.00004 0.00054 0.00013 0.00067 2.06258 A14 2.02552 -0.00004 -0.00054 -0.00021 -0.00075 2.02477 A15 2.10070 0.00001 0.00014 0.00004 0.00017 2.10088 A16 1.72601 0.00000 -0.00020 0.00007 -0.00013 1.72588 A17 1.74850 -0.00003 -0.00014 0.00003 -0.00011 1.74839 A18 1.73436 0.00001 0.00013 -0.00005 0.00008 1.73444 A19 2.10036 0.00004 0.00033 0.00011 0.00044 2.10080 A20 2.06259 0.00004 -0.00022 0.00005 -0.00017 2.06242 A21 2.02485 -0.00003 0.00008 -0.00013 -0.00005 2.02481 A22 1.74882 -0.00006 -0.00019 -0.00007 -0.00025 1.74857 A23 1.73445 -0.00001 0.00000 -0.00002 -0.00002 1.73442 A24 1.72598 -0.00001 -0.00005 0.00004 -0.00002 1.72597 A25 3.16482 0.00000 0.00002 -0.00002 -0.00001 3.16482 A26 3.16481 0.00000 -0.00001 0.00001 -0.00001 3.16481 A27 3.17884 0.00000 -0.00014 0.00011 -0.00002 3.17881 A28 3.17877 0.00000 -0.00005 0.00012 0.00007 3.17883 A29 3.17827 0.00000 0.00015 -0.00004 0.00012 3.17839 A30 3.17824 0.00001 0.00007 0.00003 0.00009 3.17834 A31 3.13345 -0.00001 -0.00005 -0.00013 -0.00018 3.13327 A32 3.13342 -0.00001 0.00009 -0.00034 -0.00025 3.13317 D1 -2.26343 -0.00001 0.00053 0.00076 0.00129 -2.26214 D2 1.97478 -0.00001 0.00083 0.00074 0.00156 1.97634 D3 -0.11552 0.00000 0.00102 0.00098 0.00200 -0.11351 D4 0.89907 0.00000 0.00070 0.00074 0.00145 0.90051 D5 -1.14591 0.00001 0.00100 0.00072 0.00172 -1.14419 D6 3.04698 0.00002 0.00119 0.00097 0.00216 3.04914 D7 2.46561 -0.00001 0.00065 0.00073 0.00138 2.46699 D8 0.42063 -0.00001 0.00094 0.00071 0.00165 0.42228 D9 -1.66967 0.00000 0.00113 0.00096 0.00209 -1.66758 D10 -0.70385 -0.00001 0.00049 0.00076 0.00125 -0.70260 D11 -2.74883 0.00000 0.00079 0.00074 0.00152 -2.74730 D12 1.44406 0.00001 0.00098 0.00098 0.00196 1.44603 D13 3.05078 0.00000 -0.00101 -0.00035 -0.00136 3.04941 D14 0.90201 0.00000 -0.00083 -0.00042 -0.00125 0.90076 D15 -1.14292 0.00000 -0.00064 -0.00040 -0.00105 -1.14397 D16 -0.11187 0.00000 -0.00100 -0.00037 -0.00137 -0.11324 D17 -2.26064 0.00000 -0.00082 -0.00044 -0.00125 -2.26189 D18 1.97762 0.00000 -0.00063 -0.00042 -0.00105 1.97657 D19 -1.66603 0.00000 -0.00094 -0.00035 -0.00129 -1.66732 D20 2.46838 0.00000 -0.00076 -0.00041 -0.00117 2.46721 D21 0.42345 0.00000 -0.00057 -0.00040 -0.00097 0.42248 D22 1.44780 0.00000 -0.00111 -0.00039 -0.00149 1.44630 D23 -0.70098 0.00000 -0.00092 -0.00045 -0.00138 -0.70235 D24 -2.74590 0.00000 -0.00074 -0.00044 -0.00117 -2.74708 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006010 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-8.043671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.037872 1.073573 -0.050693 2 6 0 -0.141871 1.071199 2.004420 3 6 0 0.063436 1.135045 -2.105026 4 6 0 1.278810 2.592573 0.026730 5 6 0 -1.487260 2.468075 -0.089439 6 8 0 2.015242 3.508319 0.062284 7 8 0 -2.303927 3.313712 -0.101522 8 8 0 0.120850 1.212414 -3.274172 9 8 0 -0.204690 1.112107 3.175132 10 15 0 -1.791566 -0.716362 -0.225035 11 15 0 1.871559 -0.553661 0.078345 12 17 0 2.732959 -1.435987 -1.787128 13 17 0 1.599310 -2.408111 1.304524 14 17 0 3.752925 0.212305 1.022177 15 17 0 -1.353882 -2.505288 -1.499884 16 17 0 -3.736034 -0.099638 -1.150145 17 17 0 -2.566696 -1.722855 1.615286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057744 0.000000 3 C 2.057748 4.115067 0.000000 4 C 2.011717 2.871267 2.854103 0.000000 5 C 2.011681 2.854046 2.871275 2.771306 0.000000 6 O 3.186853 3.790064 3.760215 1.175665 3.656864 7 O 3.186818 3.760099 3.790122 3.656842 1.175667 8 O 3.230369 5.287012 1.173108 3.760540 3.782224 9 O 3.230365 1.173110 5.287011 3.782193 3.760460 10 P 2.511913 3.299596 3.225385 4.521023 3.201816 11 P 2.512065 3.225498 3.299719 3.202000 4.521140 12 Cl 4.121966 5.378333 3.719895 4.651229 5.994505 13 Cl 4.079106 3.953120 5.151494 5.171297 5.936938 14 Cl 4.032738 4.107546 4.923736 3.574610 5.812377 15 Cl 4.079251 5.151735 3.953101 5.937155 5.171217 16 Cl 4.032569 4.923428 4.107579 5.812202 3.574245 17 Cl 4.121947 3.719938 5.378281 5.994527 4.651361 6 7 8 9 10 6 O 0.000000 7 O 4.326653 0.000000 8 O 4.471223 4.512283 0.000000 9 O 4.512178 4.471054 6.458293 0.000000 10 P 5.694056 4.064390 4.083473 4.174040 0.000000 11 P 4.064553 5.694173 4.174131 4.083587 3.679266 12 Cl 5.327440 7.125386 4.006051 6.304489 4.840384 13 Cl 6.059728 7.067636 6.021503 4.375559 4.086514 14 Cl 3.847681 6.896875 5.714088 4.594298 5.758415 15 Cl 7.067874 6.059601 4.375413 6.021791 2.239881 16 Cl 6.896703 3.847271 4.594401 5.713732 2.239896 17 Cl 7.125389 5.327616 6.304404 4.006146 2.236210 11 12 13 14 15 11 P 0.000000 12 Cl 2.236179 0.000000 13 Cl 2.239781 3.433438 0.000000 14 Cl 2.239880 3.413121 3.403580 0.000000 15 Cl 4.086946 4.234168 4.073756 6.310752 0.000000 16 Cl 5.758509 6.636222 6.310336 7.803896 3.403545 17 Cl 4.840177 6.304368 4.233409 6.635830 3.433279 16 17 16 Cl 0.000000 17 Cl 3.413179 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 1.042132 0.000017 2 6 0 -0.097988 1.071740 -2.055179 3 6 0 0.098009 1.071687 2.055218 4 6 0 -1.383430 2.500563 0.077958 5 6 0 1.383488 2.500478 -0.077929 6 8 0 -2.159350 3.382257 0.130430 7 8 0 2.159427 3.382152 -0.130493 8 8 0 0.152158 1.130855 3.225581 9 8 0 -0.152118 1.130983 -3.225540 10 15 0 1.839348 -0.668339 -0.028806 11 15 0 -1.839466 -0.668414 0.028796 12 17 0 -2.474176 -1.613666 1.953411 13 17 0 -1.607476 -2.492139 -1.250589 14 17 0 -3.836160 0.023633 -0.713732 15 17 0 1.607855 -2.492068 1.250838 16 17 0 3.836145 0.023870 0.713342 17 17 0 2.473807 -1.614043 -1.953317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316352 0.1748408 0.1495790 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6187721455 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= 17458 LenC2= 3164 LenP2D= 12227. 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071941 A.U. after 11 cycles Convg = 0.8658D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000014261 0.000017049 -0.000001498 2 6 -0.000003330 -0.000000894 -0.000007941 3 6 0.000003398 -0.000002351 0.000009244 4 6 -0.000013995 -0.000011471 -0.000001659 5 6 0.000011585 -0.000004166 0.000006649 6 8 0.000006844 0.000009608 0.000001469 7 8 -0.000007468 0.000008387 -0.000004446 8 8 0.000000821 0.000002111 -0.000007952 9 8 -0.000000603 0.000000427 0.000007023 10 15 -0.000002855 -0.000028320 -0.000008532 11 15 -0.000015314 0.000002196 0.000000651 12 17 0.000002103 -0.000005148 0.000001442 13 17 0.000005377 -0.000007049 -0.000002345 14 17 -0.000002924 0.000004184 0.000000061 15 17 0.000000167 0.000008629 0.000007032 16 17 0.000003171 0.000004019 0.000002614 17 17 -0.000001238 0.000002789 -0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028320 RMS 0.000007721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021029 RMS 0.000006120 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.34D-08 DEPred=-8.04D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.41D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00042 0.00130 0.03820 0.04250 0.04412 Eigenvalues --- 0.04419 0.04443 0.04469 0.04569 0.05037 Eigenvalues --- 0.05382 0.07572 0.08454 0.08642 0.08814 Eigenvalues --- 0.09537 0.09641 0.10188 0.10552 0.10978 Eigenvalues --- 0.11054 0.11291 0.11387 0.11992 0.12125 Eigenvalues --- 0.13190 0.13685 0.13775 0.14216 0.14344 Eigenvalues --- 0.14905 0.15580 0.16130 0.17080 0.18926 Eigenvalues --- 0.21320 0.22918 0.25606 0.25837 0.26363 Eigenvalues --- 0.29110 1.07822 1.08071 1.08580 1.13292 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.32042 -0.36589 -0.04092 0.16536 -0.07895 Iteration 1 RMS(Cart)= 0.00015624 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88857 0.00000 0.00001 -0.00002 -0.00001 3.88856 R2 3.88858 0.00000 0.00002 -0.00003 -0.00001 3.88857 R3 3.80159 -0.00001 -0.00002 -0.00004 -0.00006 3.80154 R4 3.80153 0.00000 0.00000 0.00000 0.00000 3.80153 R5 4.74683 0.00001 0.00010 0.00005 0.00015 4.74698 R6 4.74712 0.00000 -0.00002 -0.00005 -0.00007 4.74705 R7 2.21686 0.00001 0.00001 0.00000 0.00001 2.21686 R8 2.21685 0.00001 0.00001 0.00000 0.00001 2.21686 R9 2.22168 0.00001 0.00001 0.00000 0.00001 2.22170 R10 2.22169 0.00001 0.00001 0.00000 0.00001 2.22170 R11 4.23276 -0.00001 -0.00005 -0.00007 -0.00013 4.23263 R12 4.23279 0.00000 0.00004 -0.00004 0.00000 4.23279 R13 4.22582 0.00000 -0.00002 -0.00001 -0.00003 4.22579 R14 4.22577 0.00000 0.00003 -0.00001 0.00002 4.22579 R15 4.23257 0.00000 0.00006 -0.00001 0.00005 4.23262 R16 4.23276 0.00000 -0.00001 0.00000 -0.00001 4.23275 A1 1.56631 0.00000 0.00002 0.00000 0.00002 1.56633 A2 1.55442 0.00000 -0.00001 -0.00001 -0.00002 1.55440 A3 1.60401 0.00000 0.00000 -0.00002 -0.00002 1.60399 A4 1.55716 0.00000 0.00004 0.00000 0.00004 1.55720 A5 1.55444 0.00000 -0.00003 0.00001 -0.00002 1.55442 A6 1.56633 0.00000 -0.00005 0.00004 -0.00002 1.56631 A7 1.55716 0.00000 0.00000 0.00002 0.00002 1.55718 A8 1.60401 0.00000 0.00002 -0.00002 -0.00001 1.60401 A9 1.51966 -0.00001 -0.00008 -0.00001 -0.00009 1.51957 A10 1.56044 0.00001 0.00003 0.00003 0.00006 1.56050 A11 1.56041 0.00001 0.00009 0.00001 0.00010 1.56051 A12 1.64351 -0.00001 -0.00004 -0.00003 -0.00007 1.64344 A13 2.06258 0.00000 0.00004 0.00003 0.00007 2.06265 A14 2.02477 -0.00001 -0.00008 -0.00005 -0.00014 2.02463 A15 2.10088 0.00000 0.00003 -0.00001 0.00002 2.10089 A16 1.72588 0.00001 0.00000 0.00006 0.00006 1.72594 A17 1.74839 0.00000 0.00002 0.00000 0.00002 1.74841 A18 1.73444 0.00000 -0.00001 -0.00001 -0.00002 1.73442 A19 2.10080 0.00001 0.00006 0.00001 0.00006 2.10086 A20 2.06242 0.00002 0.00015 0.00003 0.00018 2.06259 A21 2.02481 -0.00002 -0.00012 -0.00002 -0.00014 2.02467 A22 1.74857 -0.00002 -0.00012 -0.00002 -0.00014 1.74843 A23 1.73442 0.00000 0.00001 -0.00001 0.00000 1.73442 A24 1.72597 0.00000 0.00000 0.00001 0.00001 1.72598 A25 3.16482 0.00000 0.00001 0.00004 0.00005 3.16487 A26 3.16481 0.00000 0.00001 0.00006 0.00007 3.16488 A27 3.17881 0.00000 0.00000 0.00001 0.00001 3.17883 A28 3.17883 0.00000 0.00005 -0.00003 0.00002 3.17885 A29 3.17839 0.00000 0.00003 -0.00003 0.00000 3.17839 A30 3.17834 0.00000 0.00003 0.00003 0.00006 3.17839 A31 3.13327 0.00000 -0.00004 0.00005 0.00001 3.13328 A32 3.13317 0.00001 -0.00003 0.00021 0.00018 3.13335 D1 -2.26214 0.00000 -0.00031 0.00035 0.00004 -2.26210 D2 1.97634 0.00000 -0.00027 0.00029 0.00001 1.97636 D3 -0.11351 0.00000 -0.00020 0.00036 0.00016 -0.11335 D4 0.90051 0.00000 -0.00025 0.00032 0.00007 0.90058 D5 -1.14419 0.00000 -0.00022 0.00026 0.00005 -1.14415 D6 3.04914 0.00000 -0.00014 0.00033 0.00019 3.04933 D7 2.46699 0.00000 -0.00031 0.00036 0.00005 2.46704 D8 0.42228 0.00000 -0.00027 0.00030 0.00003 0.42231 D9 -1.66758 0.00000 -0.00020 0.00037 0.00017 -1.66741 D10 -0.70260 0.00000 -0.00027 0.00034 0.00007 -0.70253 D11 -2.74730 0.00000 -0.00023 0.00028 0.00005 -2.74725 D12 1.44603 0.00000 -0.00016 0.00035 0.00019 1.44622 D13 3.04941 0.00000 0.00008 -0.00009 -0.00001 3.04940 D14 0.90076 0.00000 0.00005 -0.00010 -0.00005 0.90071 D15 -1.14397 0.00000 0.00003 -0.00012 -0.00009 -1.14406 D16 -0.11324 0.00000 0.00007 -0.00008 -0.00001 -0.11325 D17 -2.26189 0.00000 0.00004 -0.00009 -0.00004 -2.26194 D18 1.97657 0.00000 0.00002 -0.00011 -0.00009 1.97648 D19 -1.66732 0.00000 0.00009 -0.00009 0.00001 -1.66731 D20 2.46721 0.00000 0.00007 -0.00010 -0.00003 2.46718 D21 0.42248 0.00000 0.00005 -0.00012 -0.00007 0.42241 D22 1.44630 0.00000 0.00007 -0.00007 0.00001 1.44631 D23 -0.70235 0.00000 0.00005 -0.00008 -0.00003 -0.70238 D24 -2.74708 0.00000 0.00003 -0.00010 -0.00007 -2.74715 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.806695D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0577 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0577 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0117 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0117 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5119 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5121 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1731 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1731 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1757 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1757 -DE/DX = 0.0 ! ! R11 R(10,15) 2.2399 -DE/DX = 0.0 ! ! R12 R(10,16) 2.2399 -DE/DX = 0.0 ! ! R13 R(10,17) 2.2362 -DE/DX = 0.0 ! ! R14 R(11,12) 2.2362 -DE/DX = 0.0 ! ! R15 R(11,13) 2.2398 -DE/DX = 0.0 ! ! R16 R(11,14) 2.2399 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.7429 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.0616 -DE/DX = 0.0 ! ! A3 A(2,1,10) 91.9032 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.2188 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.0627 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.7441 -DE/DX = 0.0 ! ! A7 A(3,1,10) 89.2189 -DE/DX = 0.0 ! ! A8 A(3,1,11) 91.9032 -DE/DX = 0.0 ! ! A9 A(4,1,5) 87.07 -DE/DX = 0.0 ! ! A10 A(4,1,11) 89.4066 -DE/DX = 0.0 ! ! A11 A(5,1,10) 89.4051 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.166 -DE/DX = 0.0 ! ! A13 A(1,10,15) 118.177 -DE/DX = 0.0 ! ! A14 A(1,10,16) 116.0105 -DE/DX = 0.0 ! ! A15 A(1,10,17) 120.3714 -DE/DX = 0.0 ! ! A16 A(15,10,16) 98.8857 -DE/DX = 0.0 ! ! A17 A(15,10,17) 100.1752 -DE/DX = 0.0 ! ! A18 A(16,10,17) 99.376 -DE/DX = 0.0 ! ! A19 A(1,11,12) 120.367 -DE/DX = 0.0 ! ! A20 A(1,11,13) 118.1678 -DE/DX = 0.0 ! ! A21 A(1,11,14) 116.0128 -DE/DX = 0.0 ! ! A22 A(12,11,13) 100.1855 -DE/DX = 0.0 ! ! A23 A(12,11,14) 99.3751 -DE/DX = 0.0 ! ! A24 A(13,11,14) 98.8905 -DE/DX = 0.0 ! ! A25 L(1,2,9,10,-1) 181.3308 -DE/DX = 0.0 ! ! A26 L(1,3,8,11,-1) 181.3301 -DE/DX = 0.0 ! ! A27 L(1,4,6,11,-1) 182.1326 -DE/DX = 0.0 ! ! A28 L(1,5,7,10,-1) 182.1336 -DE/DX = 0.0 ! ! A29 L(1,2,9,10,-2) 182.1083 -DE/DX = 0.0 ! ! A30 L(1,3,8,11,-2) 182.1053 -DE/DX = 0.0 ! ! A31 L(1,4,6,11,-2) 179.5232 -DE/DX = 0.0 ! ! A32 L(1,5,7,10,-2) 179.5174 -DE/DX = 0.0 ! ! D1 D(2,1,10,15) -129.6109 -DE/DX = 0.0 ! ! D2 D(2,1,10,16) 113.2361 -DE/DX = 0.0 ! ! D3 D(2,1,10,17) -6.5038 -DE/DX = 0.0 ! ! D4 D(3,1,10,15) 51.5956 -DE/DX = 0.0 ! ! D5 D(3,1,10,16) -65.5573 -DE/DX = 0.0 ! ! D6 D(3,1,10,17) 174.7027 -DE/DX = 0.0 ! ! D7 D(5,1,10,15) 141.3478 -DE/DX = 0.0 ! ! D8 D(5,1,10,16) 24.1949 -DE/DX = 0.0 ! ! D9 D(5,1,10,17) -95.5451 -DE/DX = 0.0 ! ! D10 D(11,1,10,15) -40.2559 -DE/DX = 0.0 ! ! D11 D(11,1,10,16) -157.4088 -DE/DX = 0.0 ! ! D12 D(11,1,10,17) 82.8512 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 174.7186 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) 51.6096 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -65.5445 -DE/DX = 0.0 ! ! D16 D(3,1,11,12) -6.488 -DE/DX = 0.0 ! ! D17 D(3,1,11,13) -129.5969 -DE/DX = 0.0 ! ! D18 D(3,1,11,14) 113.2489 -DE/DX = 0.0 ! ! D19 D(4,1,11,12) -95.5304 -DE/DX = 0.0 ! ! D20 D(4,1,11,13) 141.3606 -DE/DX = 0.0 ! ! D21 D(4,1,11,14) 24.2065 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) 82.8671 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) -40.2418 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) -157.396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.037872 1.073573 -0.050693 2 6 0 -0.141871 1.071199 2.004420 3 6 0 0.063436 1.135045 -2.105026 4 6 0 1.278810 2.592573 0.026730 5 6 0 -1.487260 2.468075 -0.089439 6 8 0 2.015242 3.508319 0.062284 7 8 0 -2.303927 3.313712 -0.101522 8 8 0 0.120850 1.212414 -3.274172 9 8 0 -0.204690 1.112107 3.175132 10 15 0 -1.791566 -0.716362 -0.225035 11 15 0 1.871559 -0.553661 0.078345 12 17 0 2.732959 -1.435987 -1.787128 13 17 0 1.599310 -2.408111 1.304524 14 17 0 3.752925 0.212305 1.022177 15 17 0 -1.353882 -2.505288 -1.499884 16 17 0 -3.736034 -0.099638 -1.150145 17 17 0 -2.566696 -1.722855 1.615286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057744 0.000000 3 C 2.057748 4.115067 0.000000 4 C 2.011717 2.871267 2.854103 0.000000 5 C 2.011681 2.854046 2.871275 2.771306 0.000000 6 O 3.186853 3.790064 3.760215 1.175665 3.656864 7 O 3.186818 3.760099 3.790122 3.656842 1.175667 8 O 3.230369 5.287012 1.173108 3.760540 3.782224 9 O 3.230365 1.173110 5.287011 3.782193 3.760460 10 P 2.511913 3.299596 3.225385 4.521023 3.201816 11 P 2.512065 3.225498 3.299719 3.202000 4.521140 12 Cl 4.121966 5.378333 3.719895 4.651229 5.994505 13 Cl 4.079106 3.953120 5.151494 5.171297 5.936938 14 Cl 4.032738 4.107546 4.923736 3.574610 5.812377 15 Cl 4.079251 5.151735 3.953101 5.937155 5.171217 16 Cl 4.032569 4.923428 4.107579 5.812202 3.574245 17 Cl 4.121947 3.719938 5.378281 5.994527 4.651361 6 7 8 9 10 6 O 0.000000 7 O 4.326653 0.000000 8 O 4.471223 4.512283 0.000000 9 O 4.512178 4.471054 6.458293 0.000000 10 P 5.694056 4.064390 4.083473 4.174040 0.000000 11 P 4.064553 5.694173 4.174131 4.083587 3.679266 12 Cl 5.327440 7.125386 4.006051 6.304489 4.840384 13 Cl 6.059728 7.067636 6.021503 4.375559 4.086514 14 Cl 3.847681 6.896875 5.714088 4.594298 5.758415 15 Cl 7.067874 6.059601 4.375413 6.021791 2.239881 16 Cl 6.896703 3.847271 4.594401 5.713732 2.239896 17 Cl 7.125389 5.327616 6.304404 4.006146 2.236210 11 12 13 14 15 11 P 0.000000 12 Cl 2.236179 0.000000 13 Cl 2.239781 3.433438 0.000000 14 Cl 2.239880 3.413121 3.403580 0.000000 15 Cl 4.086946 4.234168 4.073756 6.310752 0.000000 16 Cl 5.758509 6.636222 6.310336 7.803896 3.403545 17 Cl 4.840177 6.304368 4.233409 6.635830 3.433279 16 17 16 Cl 0.000000 17 Cl 3.413179 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 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 1.042132 0.000017 2 6 0 -0.097988 1.071740 -2.055179 3 6 0 0.098009 1.071687 2.055218 4 6 0 -1.383430 2.500563 0.077958 5 6 0 1.383488 2.500478 -0.077929 6 8 0 -2.159350 3.382257 0.130430 7 8 0 2.159427 3.382152 -0.130493 8 8 0 0.152158 1.130855 3.225581 9 8 0 -0.152118 1.130983 -3.225540 10 15 0 1.839348 -0.668339 -0.028806 11 15 0 -1.839466 -0.668414 0.028796 12 17 0 -2.474176 -1.613666 1.953411 13 17 0 -1.607476 -2.492139 -1.250589 14 17 0 -3.836160 0.023633 -0.713732 15 17 0 1.607855 -2.492068 1.250838 16 17 0 3.836145 0.023870 0.713342 17 17 0 2.473807 -1.614043 -1.953317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316352 0.1748408 0.1495790 ********************************************************************** 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 -- -19.28271 -19.28270 -19.27748 -19.27747 -10.37014 Alpha occ. eigenvalues -- -10.37013 -10.36916 -10.36915 -2.52824 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20004 -1.19934 -1.19426 Alpha occ. eigenvalues -- -1.19367 -0.90608 -0.90423 -0.85185 -0.85162 Alpha occ. eigenvalues -- -0.85118 -0.85035 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59876 -0.59655 -0.51890 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50113 -0.49655 Alpha occ. eigenvalues -- -0.49415 -0.49194 -0.48893 -0.48685 -0.47134 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46214 -0.44286 -0.43838 Alpha occ. eigenvalues -- -0.43802 -0.37982 -0.37949 -0.37611 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36010 -0.35820 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.35402 -0.35303 -0.35126 -0.29475 -0.29375 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13173 -0.12984 Alpha virt. eigenvalues -- -0.12586 -0.09879 -0.09819 -0.06681 -0.06492 Alpha virt. eigenvalues -- -0.05928 -0.04775 -0.03322 -0.03178 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05632 Alpha virt. eigenvalues -- 0.17514 0.20347 0.21440 0.21962 0.24193 Alpha virt. eigenvalues -- 0.24425 0.27065 0.28817 0.29066 0.30726 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35756 0.36741 0.39018 Alpha virt. eigenvalues -- 0.42538 0.42701 0.45913 0.47470 0.47538 Alpha virt. eigenvalues -- 0.47958 0.49206 0.51455 0.52552 0.52708 Alpha virt. eigenvalues -- 0.56708 0.57111 0.57416 0.62459 0.62882 Alpha virt. eigenvalues -- 0.63730 0.63920 0.64763 0.65392 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67120 0.67698 0.68676 0.69285 Alpha virt. eigenvalues -- 0.70514 0.71565 0.71662 0.72331 0.72473 Alpha virt. eigenvalues -- 0.73334 0.75735 0.76854 0.77032 0.78511 Alpha virt. eigenvalues -- 0.79533 0.79794 0.79952 0.82039 0.82681 Alpha virt. eigenvalues -- 0.83239 0.86246 0.89189 0.89952 0.91646 Alpha virt. eigenvalues -- 0.93954 1.19157 1.19827 1.23420 1.63285 Alpha virt. eigenvalues -- 1.74866 1.76748 1.77345 5.93363 6.26411 Alpha virt. eigenvalues -- 6.32623 6.39276 6.84723 7.80025 12.49348 Alpha virt. eigenvalues -- 15.33199 17.56811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167430 -0.033386 -0.033397 -0.017942 -0.017950 0.007016 2 C -0.033386 5.385380 -0.009485 -0.010029 -0.010891 -0.000032 3 C -0.033397 -0.009485 5.385389 -0.010889 -0.010026 -0.000423 4 C -0.017942 -0.010029 -0.010889 5.433614 -0.018596 0.585601 5 C -0.017950 -0.010891 -0.010026 -0.018596 5.433626 -0.000443 6 O 0.007016 -0.000032 -0.000423 0.585601 -0.000443 7.494499 7 O 0.007013 -0.000423 -0.000032 -0.000443 0.585603 0.000067 8 O 0.009028 0.000014 0.593912 -0.000204 0.000009 0.000048 9 O 0.009026 0.593912 0.000014 0.000009 -0.000204 0.000035 10 P -0.015790 0.009829 0.007001 -0.007432 0.001690 0.000025 11 P -0.015752 0.007007 0.009834 0.001699 -0.007429 -0.001250 12 Cl -0.041246 -0.000043 -0.000952 0.000246 0.000114 0.000003 13 Cl -0.044346 -0.000866 -0.000044 0.000087 0.000128 0.000000 14 Cl -0.042566 -0.001105 -0.000227 -0.000295 0.000172 0.000047 15 Cl -0.044334 -0.000044 -0.000865 0.000128 0.000087 0.000000 16 Cl -0.042580 -0.000227 -0.001106 0.000172 -0.000296 0.000000 17 Cl -0.041254 -0.000950 -0.000043 0.000114 0.000246 0.000000 7 8 9 10 11 12 1 Mo 0.007013 0.009028 0.009026 -0.015790 -0.015752 -0.041246 2 C -0.000423 0.000014 0.593912 0.009829 0.007007 -0.000043 3 C -0.000032 0.593912 0.000014 0.007001 0.009834 -0.000952 4 C -0.000443 -0.000204 0.000009 -0.007432 0.001699 0.000246 5 C 0.585603 0.000009 -0.000204 0.001690 -0.007429 0.000114 6 O 0.000067 0.000048 0.000035 0.000025 -0.001250 0.000003 7 O 7.494508 0.000035 0.000048 -0.001251 0.000025 0.000000 8 O 0.000035 7.481991 0.000000 -0.001125 -0.001105 0.000161 9 O 0.000048 0.000000 7.481995 -0.001105 -0.001125 0.000000 10 P -0.001251 -0.001125 -0.001105 4.220391 0.001826 -0.000309 11 P 0.000025 -0.001105 -0.001125 0.001826 4.220376 0.159400 12 Cl 0.000000 0.000161 0.000000 -0.000309 0.159400 7.063959 13 Cl 0.000000 0.000000 0.000095 -0.001866 0.154986 -0.032086 14 Cl 0.000000 0.000001 0.000069 0.000061 0.156399 -0.034013 15 Cl 0.000000 0.000095 0.000000 0.155014 -0.001862 0.000036 16 Cl 0.000047 0.000069 0.000001 0.156418 0.000061 0.000000 17 Cl 0.000003 0.000000 0.000161 0.159422 -0.000309 0.000000 13 14 15 16 17 1 Mo -0.044346 -0.042566 -0.044334 -0.042580 -0.041254 2 C -0.000866 -0.001105 -0.000044 -0.000227 -0.000950 3 C -0.000044 -0.000227 -0.000865 -0.001106 -0.000043 4 C 0.000087 -0.000295 0.000128 0.000172 0.000114 5 C 0.000128 0.000172 0.000087 -0.000296 0.000246 6 O 0.000000 0.000047 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000047 0.000003 8 O 0.000000 0.000001 0.000095 0.000069 0.000000 9 O 0.000095 0.000069 0.000000 0.000001 0.000161 10 P -0.001866 0.000061 0.155014 0.156418 0.159422 11 P 0.154986 0.156399 -0.001862 0.000061 -0.000309 12 Cl -0.032086 -0.034013 0.000036 0.000000 0.000000 13 Cl 7.080483 -0.034089 -0.000046 0.000000 0.000036 14 Cl -0.034089 7.077875 0.000000 0.000000 0.000000 15 Cl -0.000046 0.000000 7.080490 -0.034092 -0.032099 16 Cl 0.000000 0.000000 -0.034092 7.077879 -0.034009 17 Cl 0.000036 0.000000 -0.032099 -0.034009 7.063965 Mulliken atomic charges: 1 1 Mo 0.191031 2 C 0.071341 3 C 0.071338 4 C 0.044159 5 C 0.044161 6 O -0.085193 7 O -0.085198 8 O -0.082929 9 O -0.082932 10 P 0.317201 11 P 0.317218 12 Cl -0.115270 13 Cl -0.122471 14 Cl -0.122329 15 Cl -0.122506 16 Cl -0.122336 17 Cl -0.115284 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191031 2 C 0.071341 3 C 0.071338 4 C 0.044159 5 C 0.044161 6 O -0.085193 7 O -0.085198 8 O -0.082929 9 O -0.082932 10 P 0.317201 11 P 0.317218 12 Cl -0.115270 13 Cl -0.122471 14 Cl -0.122329 15 Cl -0.122506 16 Cl -0.122336 17 Cl -0.115284 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.2281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 1.3115 Z= 0.0000 Tot= 1.3115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0814 YY= -173.3842 ZZ= -173.1412 XY= 0.0016 XZ= -0.5396 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5458 YY= 1.1514 ZZ= 1.3944 XY= 0.0016 XZ= -0.5396 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0102 YYY= 4.3944 ZZZ= 0.0002 XYY= -0.0062 XXY= -0.5705 XXZ= 0.0003 XZZ= -0.0018 YZZ= 4.9575 YYZ= 0.0004 XYZ= 0.2347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.4526 YYYY= -3090.5194 ZZZZ= -2111.4755 XXXY= 0.0034 XXXZ= 1.2105 YYYX= 0.0048 YYYZ= 0.0089 ZZZX= -9.3464 ZZZY= 0.0056 XXYY= -1340.7761 XXZZ= -1087.2022 YYZZ= -815.2328 XXYZ= 0.0026 YYXZ= 1.9731 ZZXY= 0.0021 N-N= 9.966187721455D+02 E-N=-3.396147716479D+03 KE= 5.115410168139D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\22-O ct-2009\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=con ver=9\\cisMo(CO)4(PCl3)2_1 optimisation\\0,1\Mo,-0.0378722818,1.073573 3064,-0.0506928523\C,-0.1418709257,1.0711986267,2.004419802\C,0.063436 0256,1.135044644,-2.1050261771\C,1.2788099304,2.5925730076,0.026729884 2\C,-1.4872602569,2.4680745583,-0.0894392825\O,2.0152419865,3.50831947 55,0.062284022\O,-2.3039266909,3.3137120319,-0.1015220918\O,0.12085005 74,1.2124144244,-3.2741715386\O,-0.2046896765,1.1121065997,3.175131774 6\P,-1.791565805,-0.7163623921,-0.2250348202\P,1.8715593914,-0.5536611 852,0.0783447977\Cl,2.7329586423,-1.4359874929,-1.7871282524\Cl,1.5993 096377,-2.4081108405,1.3045240128\Cl,3.7529252686,0.2123051362,1.02217 72615\Cl,-1.3538817681,-2.505288384,-1.4998844255\Cl,-3.7360336126,-0. 0996377997,-1.1501448492\Cl,-2.5666960824,-1.7228553362,1.6152859448\\ Version=EM64L-G09RevA.02\State=1-A\HF=-623.5770719\RMSD=8.658e-10\RMSF =7.721e-06\Dipole=-0.022899,0.5154228,0.0069006\Quadrupole=-1.7815072, 0.851302,0.9302052,-0.1121823,-0.6785074,-0.0327455\PG=C01 [X(C4Cl6Mo1 O4P2)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 1 hours 22 minutes 42.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 18:32:49 2011.