Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/49929/Gau-18752.inp -scrdir=/home/scan-user-1/run/49929/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 18753. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 29-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.349642.cx1b/rwf ----------------------------------------------------------------- # opt rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0. 0. P 2.48048 -0.01738 -0.00051 P -2.48049 0.01738 0.00051 Cl 3.69166 -0.50703 -2.01692 Cl 3.6821 -1.5015 1.45773 Cl 3.64378 2.0032 0.58102 Cl -3.63328 -0.46124 -2.05283 Cl -3.67806 2.02022 0.57269 Cl -3.70582 -1.49601 1.40793 C 0.02964 1.49953 -1.48224 O 0.0447 2.34839 -2.31924 C 0.03139 1.48289 1.49885 O 0.04609 2.32188 2.34576 C -0.03139 -1.48288 -1.49885 O -0.04609 -2.32187 -2.34576 C -0.02965 -1.49952 1.48224 O -0.04469 -2.34838 2.31925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4805 estimate D2E/DX2 ! ! R2 R(1,3) 2.4805 estimate D2E/DX2 ! ! R3 R(1,10) 2.1087 estimate D2E/DX2 ! ! R4 R(1,12) 2.1087 estimate D2E/DX2 ! ! R5 R(1,14) 2.1087 estimate D2E/DX2 ! ! R6 R(1,16) 2.1087 estimate D2E/DX2 ! ! R7 R(2,4) 2.4026 estimate D2E/DX2 ! ! R8 R(2,5) 2.4027 estimate D2E/DX2 ! ! R9 R(2,6) 2.403 estimate D2E/DX2 ! ! R10 R(3,7) 2.403 estimate D2E/DX2 ! ! R11 R(3,8) 2.4027 estimate D2E/DX2 ! ! R12 R(3,9) 2.4026 estimate D2E/DX2 ! ! R13 R(10,11) 1.1922 estimate D2E/DX2 ! ! R14 R(12,13) 1.1922 estimate D2E/DX2 ! ! R15 R(14,15) 1.1922 estimate D2E/DX2 ! ! R16 R(16,17) 1.1922 estimate D2E/DX2 ! ! A1 A(2,1,10) 89.4718 estimate D2E/DX2 ! ! A2 A(2,1,12) 89.4378 estimate D2E/DX2 ! ! A3 A(2,1,14) 90.5622 estimate D2E/DX2 ! ! A4 A(2,1,16) 90.5282 estimate D2E/DX2 ! ! A5 A(3,1,10) 90.5283 estimate D2E/DX2 ! ! A6 A(3,1,12) 90.5623 estimate D2E/DX2 ! ! A7 A(3,1,14) 89.4376 estimate D2E/DX2 ! ! A8 A(3,1,16) 89.4716 estimate D2E/DX2 ! ! A9 A(10,1,12) 89.9627 estimate D2E/DX2 ! ! A10 A(10,1,14) 90.0374 estimate D2E/DX2 ! ! A11 A(12,1,16) 90.0374 estimate D2E/DX2 ! ! A12 A(14,1,16) 89.9626 estimate D2E/DX2 ! ! A13 A(1,2,4) 120.3773 estimate D2E/DX2 ! ! A14 A(1,2,5) 120.2851 estimate D2E/DX2 ! ! A15 A(1,2,6) 118.5652 estimate D2E/DX2 ! ! A16 A(4,2,5) 97.5484 estimate D2E/DX2 ! ! A17 A(4,2,6) 97.4943 estimate D2E/DX2 ! ! A18 A(5,2,6) 97.4934 estimate D2E/DX2 ! ! A19 A(1,3,7) 118.5651 estimate D2E/DX2 ! ! A20 A(1,3,8) 120.2851 estimate D2E/DX2 ! ! A21 A(1,3,9) 120.3775 estimate D2E/DX2 ! ! A22 A(7,3,8) 97.4934 estimate D2E/DX2 ! ! A23 A(7,3,9) 97.4943 estimate D2E/DX2 ! ! A24 A(8,3,9) 97.5484 estimate D2E/DX2 ! ! A25 L(1,10,11,2,-1) 180.0823 estimate D2E/DX2 ! ! A26 L(1,12,13,2,-1) 180.1464 estimate D2E/DX2 ! ! A27 L(1,14,15,3,-1) 180.147 estimate D2E/DX2 ! ! A28 L(1,16,17,3,-1) 180.0832 estimate D2E/DX2 ! ! A29 L(1,10,11,2,-2) 180.0922 estimate D2E/DX2 ! ! A30 L(1,12,13,2,-2) 179.9511 estimate D2E/DX2 ! ! A31 L(1,14,15,3,-2) 180.0484 estimate D2E/DX2 ! ! A32 L(1,16,17,3,-2) 179.9087 estimate D2E/DX2 ! ! D1 D(10,1,2,4) -58.7578 estimate D2E/DX2 ! ! D2 D(10,1,2,5) -180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,6) 60.6658 estimate D2E/DX2 ! ! D4 D(12,1,2,4) -148.7257 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 90.0322 estimate D2E/DX2 ! ! D6 D(12,1,2,6) -29.3021 estimate D2E/DX2 ! ! D7 D(14,1,2,4) 31.2744 estimate D2E/DX2 ! ! D8 D(14,1,2,5) -89.9678 estimate D2E/DX2 ! ! D9 D(14,1,2,6) 150.698 estimate D2E/DX2 ! ! D10 D(16,1,2,4) 121.2421 estimate D2E/DX2 ! ! D11 D(16,1,2,5) 0.0 estimate D2E/DX2 ! ! D12 D(16,1,2,6) -119.3343 estimate D2E/DX2 ! ! D13 D(4,2,3,7) -0.0895 estimate D2E/DX2 ! ! D14 D(4,2,3,8) -119.4237 estimate D2E/DX2 ! ! D15 D(4,2,3,9) 119.3341 estimate D2E/DX2 ! ! D16 D(5,2,3,7) -121.3315 estimate D2E/DX2 ! ! D17 D(5,2,3,8) 119.3343 estimate D2E/DX2 ! ! D18 D(5,2,3,9) -1.908 estimate D2E/DX2 ! ! D19 D(6,2,3,7) 119.3342 estimate D2E/DX2 ! ! D20 D(6,2,3,8) 0.0 estimate D2E/DX2 ! ! D21 D(6,2,3,9) -121.2423 estimate D2E/DX2 ! ! D22 D(10,1,3,7) 58.6684 estimate D2E/DX2 ! ! D23 D(10,1,3,8) -60.6658 estimate D2E/DX2 ! ! D24 D(10,1,3,9) 178.092 estimate D2E/DX2 ! ! D25 D(12,1,3,7) 148.6362 estimate D2E/DX2 ! ! D26 D(12,1,3,8) 29.3021 estimate D2E/DX2 ! ! D27 D(12,1,3,9) -91.9402 estimate D2E/DX2 ! ! D28 D(14,1,3,7) -31.3638 estimate D2E/DX2 ! ! D29 D(14,1,3,8) -150.698 estimate D2E/DX2 ! ! D30 D(14,1,3,9) 88.0598 estimate D2E/DX2 ! ! D31 D(16,1,3,7) -121.3316 estimate D2E/DX2 ! ! D32 D(16,1,3,8) 119.3343 estimate D2E/DX2 ! ! D33 D(16,1,3,9) -1.908 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000001 0.000003 0.000000 2 15 0 2.480485 -0.017380 -0.000508 3 15 0 -2.480486 0.017378 0.000508 4 17 0 3.691662 -0.507027 -2.016922 5 17 0 3.682101 -1.501505 1.457726 6 17 0 3.643785 2.003199 0.581021 7 17 0 -3.633277 -0.461245 -2.052825 8 17 0 -3.678057 2.020223 0.572692 9 17 0 -3.705824 -1.496006 1.407932 10 6 0 0.029644 1.499530 -1.482239 11 8 0 0.044699 2.348395 -2.319244 12 6 0 0.031389 1.482887 1.498852 13 8 0 0.046093 2.321882 2.345757 14 6 0 -0.031392 -1.482882 -1.498852 15 8 0 -0.046086 -2.321873 -2.345761 16 6 0 -0.029647 -1.499525 1.482237 17 8 0 -0.044685 -2.348381 2.319251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480547 0.000000 3 P 2.480546 4.961093 0.000000 4 Cl 4.237148 2.402629 6.514633 0.000000 5 Cl 4.235253 2.402698 6.512140 3.614174 0.000000 6 Cl 4.198518 2.402953 6.464300 3.612871 3.612898 7 Cl 4.198516 6.464294 2.402953 7.325170 8.180517 8 Cl 4.235252 6.512144 2.402698 8.210107 8.207178 9 Cl 4.237151 6.514634 2.402629 8.211608 7.388095 10 C 2.108670 3.240858 3.270484 4.209814 5.566870 11 O 3.300884 4.111749 4.146257 4.641678 6.505223 12 C 2.108670 3.239900 3.271432 5.451424 4.715504 13 O 3.300882 4.111371 4.146630 6.350265 5.350461 14 C 2.108670 3.271430 3.239895 3.883532 4.746760 15 O 3.300882 4.146620 4.111372 4.168040 5.388775 16 C 2.108670 3.270482 3.240853 5.203586 3.711829 17 O 3.300883 4.146243 4.111753 6.012759 3.917698 6 7 8 9 10 6 Cl 0.000000 7 Cl 8.121961 0.000000 8 Cl 7.321866 3.612897 0.000000 9 Cl 8.181991 3.612871 3.614175 0.000000 10 C 4.191985 4.193709 4.270938 5.592857 0.000000 11 O 4.635096 4.636006 4.725452 6.537406 1.192215 12 C 3.763315 5.461121 3.860893 4.780045 2.981138 13 O 4.019855 6.374252 4.135705 5.434397 3.915366 14 C 5.475907 3.784733 5.464540 4.685191 2.983082 15 O 6.394329 4.051628 6.368860 5.307160 3.918485 16 C 5.155130 5.153721 5.150416 3.676930 4.217340 17 O 5.963430 5.962745 5.944456 3.867943 5.409553 11 12 13 14 15 11 O 0.000000 12 C 3.914989 0.000000 13 O 4.665077 1.192215 0.000000 14 C 3.918866 4.217340 5.409552 0.000000 15 O 4.671225 5.409552 6.601765 1.192215 0.000000 16 C 5.409553 2.983082 3.918488 2.981136 3.915367 17 O 6.601767 3.918859 4.671220 3.914993 4.665087 16 17 16 C 0.000000 17 O 1.192215 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 0.000012 -0.004740 -0.003088 2 15 0 -2.480492 -0.016258 0.005866 3 15 0 2.480515 0.006771 -0.012040 4 17 0 -3.687117 -0.214926 2.074009 5 17 0 -3.688887 -1.687860 -1.226403 6 17 0 -3.641520 1.905174 -0.851043 7 17 0 3.637967 -0.181149 2.085381 8 17 0 3.680336 1.906609 -0.862923 9 17 0 3.699143 -1.692157 -1.195770 10 6 0 -0.022753 1.688274 1.253765 11 8 0 -0.033918 2.646374 1.963197 12 6 0 -0.032628 1.252855 -1.695387 13 8 0 -0.048036 1.964536 -2.651761 14 6 0 0.032652 -1.262336 1.689211 15 8 0 0.048050 -1.974012 2.645588 16 6 0 0.022778 -1.697754 -1.259939 17 8 0 0.033927 -2.655847 -1.969382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2771588 0.1225924 0.1225626 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 963.9852609986 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12067. 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. 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. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -623.542101222 A.U. after 19 cycles Convg = 0.7996D-09 -V/T = 2.2213 ********************************************************************** 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 -- -19.29695 -19.29692 -19.29685 -19.29682 -10.38931 Alpha occ. eigenvalues -- -10.38905 -10.38900 -10.38895 -2.55265 -1.58185 Alpha occ. eigenvalues -- -1.57430 -1.57424 -1.20118 -1.20074 -1.20030 Alpha occ. eigenvalues -- -1.20026 -0.86575 -0.86509 -0.83180 -0.83163 Alpha occ. eigenvalues -- -0.83143 -0.83128 -0.68710 -0.67361 -0.63266 Alpha occ. eigenvalues -- -0.61837 -0.60981 -0.60969 -0.52778 -0.51623 Alpha occ. eigenvalues -- -0.51460 -0.50912 -0.50897 -0.50634 -0.50549 Alpha occ. eigenvalues -- -0.50536 -0.50130 -0.49567 -0.46802 -0.46792 Alpha occ. eigenvalues -- -0.45543 -0.44400 -0.44377 -0.43545 -0.43527 Alpha occ. eigenvalues -- -0.42383 -0.36409 -0.36406 -0.36397 -0.36394 Alpha occ. eigenvalues -- -0.36137 -0.35180 -0.34996 -0.34988 -0.34980 Alpha occ. eigenvalues -- -0.34964 -0.34609 -0.34605 -0.30847 -0.30826 Alpha occ. eigenvalues -- -0.30546 Alpha virt. eigenvalues -- -0.21939 -0.19625 -0.17580 -0.17570 -0.14037 Alpha virt. eigenvalues -- -0.13990 -0.11894 -0.11859 -0.11832 -0.10913 Alpha virt. eigenvalues -- -0.07272 -0.06282 -0.06272 -0.05359 -0.03908 Alpha virt. eigenvalues -- -0.02482 0.01471 0.01485 0.02514 0.03455 Alpha virt. eigenvalues -- 0.18161 0.19271 0.21176 0.21458 0.21699 Alpha virt. eigenvalues -- 0.26100 0.26341 0.26734 0.26752 0.28625 Alpha virt. eigenvalues -- 0.30588 0.31458 0.33848 0.33899 0.35474 Alpha virt. eigenvalues -- 0.40624 0.41497 0.42725 0.45000 0.45882 Alpha virt. eigenvalues -- 0.47135 0.49784 0.50204 0.50555 0.52939 Alpha virt. eigenvalues -- 0.54132 0.54149 0.56003 0.61052 0.61154 Alpha virt. eigenvalues -- 0.62881 0.62930 0.65237 0.65818 0.66707 Alpha virt. eigenvalues -- 0.66976 0.67099 0.67733 0.67750 0.69746 Alpha virt. eigenvalues -- 0.70218 0.70281 0.71206 0.71588 0.72196 Alpha virt. eigenvalues -- 0.72707 0.74070 0.75244 0.76518 0.76840 Alpha virt. eigenvalues -- 0.76965 0.77654 0.77993 0.78136 0.79977 Alpha virt. eigenvalues -- 0.80690 0.83304 0.86146 0.87161 0.89787 Alpha virt. eigenvalues -- 0.90276 1.12422 1.16259 1.16363 1.62296 Alpha virt. eigenvalues -- 1.72367 1.72435 1.73674 5.75718 5.78816 Alpha virt. eigenvalues -- 5.88583 6.07025 6.16161 7.58928 10.92939 Alpha virt. eigenvalues -- 14.84911 16.08093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.889138 0.074054 0.073495 -0.032405 -0.030764 -0.033426 2 P 0.074054 4.075360 -0.004394 0.167841 0.170422 0.167533 3 P 0.073495 -0.004394 4.075739 0.000016 0.000016 0.000019 4 Cl -0.032405 0.167841 0.000016 7.039914 -0.019571 -0.019475 5 Cl -0.030764 0.170422 0.000016 -0.019571 7.033728 -0.019527 6 Cl -0.033426 0.167533 0.000019 -0.019475 -0.019527 7.042776 7 Cl -0.033318 0.000019 0.167246 0.000000 0.000000 0.000000 8 Cl -0.032101 0.000016 0.167893 0.000000 0.000000 0.000000 9 Cl -0.031001 0.000016 0.170691 0.000000 0.000000 0.000000 10 C 0.049896 -0.005523 -0.003392 0.001332 0.000042 0.001210 11 O 0.005448 -0.000808 -0.000789 0.000020 0.000000 0.000021 12 C 0.031739 -0.005373 -0.003277 0.000079 0.000363 0.003327 13 O 0.004450 -0.000898 -0.000877 0.000000 0.000004 -0.000126 14 C 0.033810 -0.003292 -0.005340 0.002824 0.000333 0.000070 15 O 0.004556 -0.000867 -0.000888 -0.000030 0.000003 0.000000 16 C 0.012513 -0.002875 -0.004861 0.000180 0.003701 0.000188 17 O 0.003534 -0.000961 -0.001008 0.000000 -0.000223 0.000000 7 8 9 10 11 12 1 Mo -0.033318 -0.032101 -0.031001 0.049896 0.005448 0.031739 2 P 0.000019 0.000016 0.000016 -0.005523 -0.000808 -0.005373 3 P 0.167246 0.167893 0.170691 -0.003392 -0.000789 -0.003277 4 Cl 0.000000 0.000000 0.000000 0.001332 0.000020 0.000079 5 Cl 0.000000 0.000000 0.000000 0.000042 0.000000 0.000363 6 Cl 0.000000 0.000000 0.000000 0.001210 0.000021 0.003327 7 Cl 7.043476 -0.019428 -0.019577 0.001110 0.000024 0.000078 8 Cl -0.019428 7.039887 -0.019615 0.001035 0.000022 0.002885 9 Cl -0.019577 -0.019615 7.032562 0.000034 0.000000 0.000311 10 C 0.001110 0.001035 0.000034 5.245046 0.592320 0.007417 11 O 0.000024 0.000022 0.000000 0.592320 7.491018 -0.000319 12 C 0.000078 0.002885 0.000311 0.007417 -0.000319 5.270333 13 O 0.000000 -0.000040 0.000003 -0.000226 0.000024 0.593933 14 C 0.003153 0.000077 0.000375 0.007698 -0.000310 -0.010233 15 O -0.000099 0.000000 0.000004 -0.000228 0.000023 0.000016 16 C 0.000190 0.000200 0.004423 -0.010149 0.000016 0.003114 17 O 0.000000 0.000000 -0.000323 0.000017 0.000000 -0.000288 13 14 15 16 17 1 Mo 0.004450 0.033810 0.004556 0.012513 0.003534 2 P -0.000898 -0.003292 -0.000867 -0.002875 -0.000961 3 P -0.000877 -0.005340 -0.000888 -0.004861 -0.001008 4 Cl 0.000000 0.002824 -0.000030 0.000180 0.000000 5 Cl 0.000004 0.000333 0.000003 0.003701 -0.000223 6 Cl -0.000126 0.000070 0.000000 0.000188 0.000000 7 Cl 0.000000 0.003153 -0.000099 0.000190 0.000000 8 Cl -0.000040 0.000077 0.000000 0.000200 0.000000 9 Cl 0.000003 0.000375 0.000004 0.004423 -0.000323 10 C -0.000226 0.007698 -0.000228 -0.010149 0.000017 11 O 0.000024 -0.000310 0.000023 0.000016 0.000000 12 C 0.593933 -0.010233 0.000016 0.003114 -0.000288 13 O 7.486591 0.000017 0.000000 -0.000367 0.000024 14 C 0.000017 5.267673 0.593688 0.003249 -0.000284 15 O 0.000000 0.593688 7.487173 -0.000370 0.000025 16 C -0.000367 0.003249 -0.000370 5.294984 0.595956 17 O 0.000024 -0.000284 0.000025 0.595956 7.482330 Mulliken atomic charges: 1 1 Mo 0.010380 2 P 0.369728 3 P 0.369711 4 Cl -0.140724 5 Cl -0.138526 6 Cl -0.142589 7 Cl -0.142874 8 Cl -0.140831 9 Cl -0.137903 10 C 0.112360 11 O -0.086709 12 C 0.105895 13 O -0.082509 14 C 0.106491 15 O -0.083008 16 C 0.099907 17 O -0.078800 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.010380 2 P 0.369728 3 P 0.369711 4 Cl -0.140724 5 Cl -0.138526 6 Cl -0.142589 7 Cl -0.142874 8 Cl -0.140831 9 Cl -0.137903 10 C 0.112360 11 O -0.086709 12 C 0.105895 13 O -0.082509 14 C 0.106491 15 O -0.083008 16 C 0.099907 17 O -0.078800 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4920.4739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.1000 Z= -0.0715 Tot= 0.1230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.4607 YY= -173.5299 ZZ= -173.5516 XY= 0.1161 XZ= -0.2482 YZ= 0.0756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6133 YY= 5.3175 ZZ= 5.2958 XY= 0.1161 XZ= -0.2482 YZ= 0.0756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0848 YYY= -1.1717 ZZZ= -2.7300 XYY= 0.1505 XXY= -0.5497 XXZ= -0.3594 XZZ= -0.1337 YZZ= 0.5648 YYZ= 2.2296 XYZ= 0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7450.6269 YYYY= -2159.5562 ZZZZ= -2157.3008 XXXY= -0.9375 XXXZ= -1.4999 YYYX= 0.6724 YYYZ= -26.1889 ZZZX= -1.2041 ZZZY= 26.6219 XXYY= -1557.6209 XXZZ= -1558.2310 YYZZ= -772.3707 XXYZ= 1.3495 YYXZ= -0.0986 ZZXY= 1.3156 N-N= 9.639852609986D+02 E-N=-3.329863651255D+03 KE= 5.105518622864D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12067. 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. 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 0.000032299 -0.000828900 0.000742578 2 15 0.031876167 0.000273755 0.000881061 3 15 -0.031901162 0.000293705 -0.001165780 4 17 -0.014605690 0.005280908 0.021446083 5 17 -0.013750890 0.015823287 -0.015683374 6 17 -0.013601324 -0.021512982 -0.006468960 7 17 0.013522969 0.005267795 0.021885829 8 17 0.014335363 -0.021327051 -0.006110052 9 17 0.013999952 0.016275106 -0.015055448 10 6 -0.000326144 0.018977924 -0.018678546 11 8 -0.000405569 -0.028786407 0.028344659 12 6 -0.000299522 0.020249299 0.019354492 13 8 -0.000459285 -0.029498496 -0.029290773 14 6 0.000309476 -0.019058624 -0.020292191 15 8 0.000443954 0.028939519 0.029635523 16 6 0.000343006 -0.020709601 0.020294102 17 8 0.000486399 0.030340762 -0.029839201 ------------------------------------------------------------------- Cartesian Forces: Max 0.031901162 RMS 0.017814900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042557851 RMS 0.012198887 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02905 0.02951 0.03120 Eigenvalues --- 0.03167 0.04440 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04440 0.04440 0.06421 Eigenvalues --- 0.06421 0.10136 0.10202 0.10202 0.11466 Eigenvalues --- 0.11466 0.11473 0.11473 0.11475 0.11475 Eigenvalues --- 0.13710 0.13710 0.13710 0.13710 0.17738 Eigenvalues --- 0.18025 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08834 1.08834 1.08834 1.08834 RFO step: Lambda=-3.90130545D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04572374 RMS(Int)= 0.00007457 Iteration 2 RMS(Cart)= 0.00017802 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68755 -0.01008 0.00000 -0.04615 -0.04615 4.64140 R2 4.68755 -0.00995 0.00000 -0.04557 -0.04557 4.64199 R3 3.98481 -0.01378 0.00000 -0.05052 -0.05052 3.93429 R4 3.98481 -0.01358 0.00000 -0.04978 -0.04978 3.93503 R5 3.98481 -0.01360 0.00000 -0.04986 -0.04986 3.93495 R6 3.98481 -0.01357 0.00000 -0.04975 -0.04975 3.93506 R7 4.54031 -0.02644 0.00000 -0.11101 -0.11101 4.42930 R8 4.54044 -0.02617 0.00000 -0.10990 -0.10990 4.43054 R9 4.54092 -0.02624 0.00000 -0.11024 -0.11024 4.43068 R10 4.54092 -0.02624 0.00000 -0.11024 -0.11024 4.43069 R11 4.54044 -0.02638 0.00000 -0.11078 -0.11078 4.42967 R12 4.54031 -0.02621 0.00000 -0.11006 -0.11006 4.43025 R13 2.25296 -0.04040 0.00000 -0.02314 -0.02314 2.22982 R14 2.25296 -0.04157 0.00000 -0.02381 -0.02381 2.22915 R15 2.25296 -0.04142 0.00000 -0.02372 -0.02372 2.22924 R16 2.25296 -0.04256 0.00000 -0.02437 -0.02437 2.22859 A1 1.56158 -0.00022 0.00000 -0.00157 -0.00159 1.55999 A2 1.56098 0.00109 0.00000 0.00248 0.00247 1.56346 A3 1.58061 -0.00105 0.00000 -0.00239 -0.00240 1.57821 A4 1.58002 -0.00004 0.00000 0.00098 0.00100 1.58102 A5 1.58002 -0.00213 0.00000 -0.00582 -0.00584 1.57418 A6 1.58061 -0.00102 0.00000 -0.00223 -0.00224 1.57837 A7 1.56098 0.00099 0.00000 0.00215 0.00215 1.56313 A8 1.56157 0.00239 0.00000 0.00640 0.00642 1.56800 A9 1.57014 -0.00008 0.00000 -0.00063 -0.00063 1.56951 A10 1.57145 -0.00017 0.00000 -0.00094 -0.00094 1.57051 A11 1.57145 0.00009 0.00000 0.00070 0.00070 1.57215 A12 1.57014 0.00016 0.00000 0.00087 0.00087 1.57101 A13 2.10098 -0.00312 0.00000 -0.00780 -0.00781 2.09317 A14 2.09937 -0.00080 0.00000 -0.00104 -0.00104 2.09833 A15 2.06935 -0.00158 0.00000 -0.00345 -0.00346 2.06589 A16 1.70254 0.00245 0.00000 0.00535 0.00535 1.70789 A17 1.70160 0.00309 0.00000 0.00573 0.00571 1.70731 A18 1.70158 0.00164 0.00000 0.00496 0.00497 1.70655 A19 2.06935 -0.00175 0.00000 -0.00392 -0.00393 2.06543 A20 2.09937 -0.00281 0.00000 -0.00687 -0.00688 2.09249 A21 2.10098 -0.00077 0.00000 -0.00113 -0.00112 2.09986 A22 1.70158 0.00304 0.00000 0.00584 0.00582 1.70740 A23 1.70160 0.00170 0.00000 0.00473 0.00474 1.70633 A24 1.70254 0.00222 0.00000 0.00496 0.00497 1.70751 A25 3.14303 -0.00024 0.00000 -0.00183 -0.00183 3.14120 A26 3.14415 -0.00012 0.00000 -0.00095 -0.00095 3.14319 A27 3.14416 -0.00015 0.00000 -0.00114 -0.00114 3.14302 A28 3.14304 -0.00011 0.00000 -0.00089 -0.00089 3.14215 A29 3.14320 -0.00005 0.00000 -0.00037 -0.00037 3.14283 A30 3.14074 0.00059 0.00000 0.00455 0.00455 3.14529 A31 3.14244 0.00051 0.00000 0.00397 0.00397 3.14640 A32 3.14000 0.00010 0.00000 0.00074 0.00074 3.14074 D1 -1.02552 -0.00013 0.00000 0.00027 0.00028 -1.02524 D2 -3.14159 0.00014 0.00000 0.00113 0.00113 -3.14046 D3 1.05882 -0.00003 0.00000 -0.00195 -0.00195 1.05687 D4 -2.59575 -0.00003 0.00000 0.00091 0.00092 -2.59483 D5 1.57136 0.00023 0.00000 0.00177 0.00177 1.57313 D6 -0.51142 0.00007 0.00000 -0.00131 -0.00131 -0.51272 D7 0.54584 -0.00029 0.00000 -0.00067 -0.00065 0.54519 D8 -1.57023 -0.00002 0.00000 0.00020 0.00020 -1.57003 D9 2.63018 -0.00019 0.00000 -0.00288 -0.00288 2.62730 D10 2.11607 -0.00014 0.00000 0.00020 0.00021 2.11628 D11 0.00000 0.00012 0.00000 0.00106 0.00106 0.00106 D12 -2.08278 -0.00004 0.00000 -0.00202 -0.00202 -2.08480 D13 -0.00156 -0.00009 0.00000 -0.00111 -0.00112 -0.00268 D14 -2.08434 0.00089 0.00000 0.00409 0.00405 -2.08028 D15 2.08277 0.00050 0.00000 0.00262 0.00260 2.08537 D16 -2.11763 -0.00038 0.00000 -0.00199 -0.00198 -2.11962 D17 2.08278 0.00059 0.00000 0.00321 0.00319 2.08597 D18 -0.03330 0.00020 0.00000 0.00174 0.00174 -0.03156 D19 2.08277 -0.00113 0.00000 -0.00693 -0.00691 2.07586 D20 0.00000 -0.00016 0.00000 -0.00173 -0.00174 -0.00174 D21 -2.11608 -0.00054 0.00000 -0.00320 -0.00319 -2.11927 D22 1.02396 0.00000 0.00000 -0.00152 -0.00152 1.02244 D23 -1.05882 -0.00017 0.00000 0.00009 0.00009 -1.05872 D24 3.10829 0.00009 0.00000 0.00068 0.00067 3.10897 D25 2.59419 -0.00012 0.00000 -0.00222 -0.00222 2.59198 D26 0.51142 -0.00029 0.00000 -0.00062 -0.00060 0.51082 D27 -1.60466 -0.00003 0.00000 -0.00003 -0.00002 -1.60468 D28 -0.54740 0.00013 0.00000 -0.00065 -0.00064 -0.54805 D29 -2.63018 -0.00003 0.00000 0.00095 0.00097 -2.62921 D30 1.53693 0.00023 0.00000 0.00154 0.00155 1.53848 D31 -2.11764 0.00001 0.00000 -0.00144 -0.00145 -2.11908 D32 2.08278 -0.00016 0.00000 0.00016 0.00017 2.08294 D33 -0.03330 0.00010 0.00000 0.00075 0.00075 -0.03255 Item Value Threshold Converged? Maximum Force 0.042558 0.000450 NO RMS Force 0.012199 0.000300 NO Maximum Displacement 0.138466 0.001800 NO RMS Displacement 0.045688 0.001200 NO Predicted change in Energy=-1.881533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000132 -0.004532 0.004945 2 15 0 2.455958 -0.016115 -0.001003 3 15 0 -2.456436 0.019594 -0.002356 4 17 0 3.618389 -0.492658 -1.979753 5 17 0 3.632842 -1.464049 1.418613 6 17 0 3.580634 1.962880 0.561047 7 17 0 -3.568056 -0.442433 -2.014337 8 17 0 -3.607022 1.984589 0.554107 9 17 0 -3.658316 -1.453696 1.369160 10 6 0 0.025803 1.475957 -1.458593 11 8 0 0.040974 2.315831 -2.287274 12 6 0 0.025642 1.460952 1.484060 13 8 0 0.038345 2.288776 2.324323 14 6 0 -0.026066 -1.467657 -1.476438 15 8 0 -0.039104 -2.299657 -2.312624 16 6 0 -0.024855 -1.485433 1.468666 17 8 0 -0.038198 -2.324678 2.297085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.456125 0.000000 3 P 2.456433 4.912524 0.000000 4 Cl 4.155838 2.343883 6.409056 0.000000 5 Cl 4.162589 2.344542 6.426481 3.534502 0.000000 6 Cl 4.123329 2.344615 6.367102 3.533661 3.532986 7 Cl 4.123025 6.365847 2.344619 7.186704 8.042498 8 Cl 4.155458 6.408642 2.344078 8.047594 8.065736 9 Cl 4.164549 6.428711 2.344388 8.067791 7.291333 10 C 2.081937 3.202577 3.225388 4.129616 5.471077 11 O 3.261907 4.061669 4.090307 4.558518 6.397078 12 C 2.082328 3.208361 3.232284 5.359331 4.644546 13 O 3.261940 4.069953 4.097139 6.251253 5.274885 14 C 2.082284 3.231768 3.208042 3.806048 4.665720 15 O 3.261939 4.096766 4.069368 4.093081 5.301279 16 C 2.082344 3.236241 3.215835 5.113749 3.658102 17 O 3.261661 4.102619 4.078101 5.917623 3.871554 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.970062 0.000000 8 Cl 7.187691 3.533958 0.000000 9 Cl 8.045398 3.532542 3.533942 0.000000 10 C 4.117385 4.111556 4.184146 5.491064 0.000000 11 O 4.557049 4.550561 4.635842 6.423674 1.179971 12 C 3.707000 5.364357 3.786193 4.698928 2.942691 13 O 3.970284 6.268142 4.063852 5.346376 3.869274 14 C 5.378495 3.726408 5.372556 4.614202 2.944125 15 O 6.287266 3.998970 6.269206 5.231622 3.871543 16 C 5.070916 5.076754 5.070442 3.634961 4.164281 17 O 5.873067 5.881420 5.860397 3.837304 5.343597 11 12 13 14 15 11 O 0.000000 12 C 3.867042 0.000000 13 O 4.611676 1.179616 0.000000 14 C 3.869978 4.164610 5.344223 0.000000 15 O 4.616253 5.344267 6.523879 1.179661 0.000000 16 C 5.344251 2.946858 3.870503 2.945158 3.867986 17 O 6.523567 3.872477 4.614169 3.869639 4.609776 16 17 16 C 0.000000 17 O 1.179317 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 -0.000010 -0.008908 -0.010623 2 15 0 -2.456096 -0.014306 0.001938 3 15 0 2.456366 0.007804 -0.008874 4 17 0 -3.614264 -0.661701 1.934117 5 17 0 -3.641359 -1.327114 -1.537078 6 17 0 -3.576473 2.009864 -0.378474 7 17 0 3.572368 -0.634261 1.950598 8 17 0 3.611206 2.011353 -0.392066 9 17 0 3.649909 -1.340995 -1.509658 10 6 0 -0.017333 1.335687 1.578787 11 8 0 -0.027623 2.098611 2.478883 12 6 0 -0.025656 1.582321 -1.353538 13 8 0 -0.038299 2.481592 -2.116851 14 6 0 0.025809 -1.597990 1.334760 15 8 0 0.038764 -2.501060 2.093640 16 6 0 0.016100 -1.353895 -1.600249 17 8 0 0.024564 -2.116210 -2.500022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2868318 0.1266506 0.1266286 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 978.2271270937 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3157 LenP2D= 12169. 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. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.562762948 A.U. after 17 cycles Convg = 0.5100D-09 -V/T = 2.2203 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3157 LenP2D= 12169. 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. 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 0.000025323 -0.000166014 0.000063545 2 15 0.025306475 0.000159339 0.000811338 3 15 -0.025313930 0.000139157 -0.000869428 4 17 -0.010566339 0.003760235 0.015145899 5 17 -0.009943810 0.011121015 -0.011064171 6 17 -0.009776788 -0.015169142 -0.004642313 7 17 0.009726929 0.003795192 0.015442264 8 17 0.010385791 -0.015068857 -0.004352943 9 17 0.010145653 0.011450185 -0.010565105 10 6 -0.000315426 0.007450754 -0.007323833 11 8 -0.000182150 -0.011788458 0.011599518 12 6 -0.000377713 0.007978039 0.007895042 13 8 -0.000162175 -0.012180341 -0.012153380 14 6 0.000350846 -0.007743659 -0.008012324 15 8 0.000164786 0.011998957 0.012228364 16 6 0.000349527 -0.008361584 0.008209217 17 8 0.000183001 0.012625183 -0.012411689 ------------------------------------------------------------------- Cartesian Forces: Max 0.025313930 RMS 0.009951718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018791231 RMS 0.006596894 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.88D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0071D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02928 0.02992 0.03141 Eigenvalues --- 0.03209 0.04440 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04440 0.04442 0.06419 Eigenvalues --- 0.06422 0.07492 0.10137 0.10202 0.10357 Eigenvalues --- 0.11466 0.11469 0.11473 0.11474 0.11475 Eigenvalues --- 0.13710 0.13710 0.13710 0.14693 0.17754 Eigenvalues --- 0.18197 0.24886 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 1.08832 1.08834 1.08834 1.13323 RFO step: Lambda=-3.47961891D-03 EMin= 2.29999785D-03 Quartic linear search produced a step of 1.34832. Iteration 1 RMS(Cart)= 0.07061253 RMS(Int)= 0.00095474 Iteration 2 RMS(Cart)= 0.00109825 RMS(Int)= 0.00010048 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00010048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64140 -0.00498 -0.06223 0.02701 -0.03522 4.60619 R2 4.64199 -0.00494 -0.06144 0.02617 -0.03527 4.60671 R3 3.93429 -0.00610 -0.06811 0.03592 -0.03220 3.90209 R4 3.93503 -0.00599 -0.06712 0.03570 -0.03142 3.90361 R5 3.93495 -0.00600 -0.06723 0.03581 -0.03142 3.90352 R6 3.93506 -0.00599 -0.06708 0.03556 -0.03152 3.90354 R7 4.42930 -0.01879 -0.14968 -0.05359 -0.20327 4.22603 R8 4.43054 -0.01856 -0.14818 -0.05223 -0.20041 4.23013 R9 4.43068 -0.01861 -0.14864 -0.05233 -0.20097 4.22971 R10 4.43069 -0.01861 -0.14863 -0.05244 -0.20108 4.22961 R11 4.42967 -0.01876 -0.14936 -0.05376 -0.20312 4.22655 R12 4.43025 -0.01858 -0.14840 -0.05209 -0.20049 4.22976 R13 2.22982 -0.01654 -0.03120 0.01177 -0.01942 2.21040 R14 2.22915 -0.01721 -0.03210 0.01171 -0.02039 2.20876 R15 2.22924 -0.01713 -0.03199 0.01170 -0.02029 2.20895 R16 2.22859 -0.01771 -0.03286 0.01179 -0.02107 2.20752 A1 1.55999 -0.00023 -0.00214 -0.00260 -0.00493 1.55506 A2 1.56346 0.00092 0.00334 0.00287 0.00622 1.56967 A3 1.57821 -0.00087 -0.00323 -0.00261 -0.00581 1.57240 A4 1.58102 0.00013 0.00135 0.00313 0.00467 1.58569 A5 1.57418 -0.00182 -0.00787 -0.00720 -0.01527 1.55891 A6 1.57837 -0.00086 -0.00302 -0.00236 -0.00536 1.57301 A7 1.56313 0.00081 0.00290 0.00213 0.00506 1.56819 A8 1.56800 0.00191 0.00866 0.00667 0.01553 1.58352 A9 1.56951 0.00005 -0.00085 0.00347 0.00260 1.57211 A10 1.57051 -0.00001 -0.00127 0.00339 0.00214 1.57265 A11 1.57215 -0.00005 0.00094 -0.00384 -0.00287 1.56928 A12 1.57101 0.00002 0.00117 -0.00301 -0.00186 1.56915 A13 2.09317 -0.00302 -0.01053 -0.01369 -0.02437 2.06881 A14 2.09833 -0.00069 -0.00140 0.00022 -0.00111 2.09722 A15 2.06589 -0.00146 -0.00467 -0.00500 -0.00980 2.05609 A16 1.70789 0.00233 0.00721 0.00840 0.01565 1.72354 A17 1.70731 0.00285 0.00770 0.00622 0.01363 1.72094 A18 1.70655 0.00154 0.00670 0.00935 0.01611 1.72266 A19 2.06543 -0.00165 -0.00529 -0.00620 -0.01162 2.05380 A20 2.09249 -0.00275 -0.00928 -0.01253 -0.02194 2.07055 A21 2.09986 -0.00072 -0.00151 -0.00012 -0.00156 2.09830 A22 1.70740 0.00282 0.00785 0.00612 0.01369 1.72109 A23 1.70633 0.00164 0.00639 0.00945 0.01591 1.72224 A24 1.70751 0.00218 0.00670 0.00884 0.01558 1.72309 A25 3.14120 -0.00007 -0.00247 0.00444 0.00197 3.14316 A26 3.14319 -0.00005 -0.00129 0.00146 0.00018 3.14337 A27 3.14302 -0.00005 -0.00153 0.00221 0.00068 3.14370 A28 3.14215 -0.00004 -0.00120 0.00188 0.00068 3.14284 A29 3.14283 -0.00004 -0.00049 -0.00039 -0.00088 3.14195 A30 3.14529 0.00025 0.00614 -0.00705 -0.00091 3.14439 A31 3.14640 0.00020 0.00535 -0.00676 -0.00142 3.14499 A32 3.14074 0.00006 0.00099 -0.00007 0.00092 3.14166 D1 -1.02524 -0.00008 0.00038 0.00143 0.00189 -1.02335 D2 -3.14046 0.00014 0.00152 0.00231 0.00382 -3.13664 D3 1.05687 -0.00009 -0.00263 -0.00702 -0.00966 1.04721 D4 -2.59483 -0.00012 0.00124 -0.00202 -0.00064 -2.59548 D5 1.57313 0.00010 0.00239 -0.00114 0.00129 1.57442 D6 -0.51272 -0.00013 -0.00176 -0.01047 -0.01219 -0.52492 D7 0.54519 -0.00008 -0.00088 0.00483 0.00408 0.54927 D8 -1.57003 0.00013 0.00027 0.00571 0.00601 -1.56402 D9 2.62730 -0.00009 -0.00388 -0.00362 -0.00746 2.61983 D10 2.11628 -0.00007 0.00028 0.00181 0.00217 2.11845 D11 0.00106 0.00014 0.00143 0.00269 0.00410 0.00516 D12 -2.08480 -0.00008 -0.00273 -0.00664 -0.00938 -2.09418 D13 -0.00268 -0.00012 -0.00151 -0.00487 -0.00647 -0.00915 D14 -2.08028 0.00081 0.00546 0.00835 0.01344 -2.06684 D15 2.08537 0.00046 0.00350 0.00503 0.00834 2.09371 D16 -2.11962 -0.00036 -0.00267 -0.00610 -0.00867 -2.12828 D17 2.08597 0.00057 0.00430 0.00712 0.01124 2.09721 D18 -0.03156 0.00022 0.00234 0.00379 0.00614 -0.02542 D19 2.07586 -0.00109 -0.00932 -0.01791 -0.02704 2.04883 D20 -0.00174 -0.00016 -0.00234 -0.00469 -0.00713 -0.00886 D21 -2.11927 -0.00051 -0.00430 -0.00802 -0.01223 -2.13150 D22 1.02244 -0.00006 -0.00205 -0.00642 -0.00850 1.01394 D23 -1.05872 -0.00010 0.00013 0.00220 0.00239 -1.05633 D24 3.10897 0.00010 0.00091 0.00156 0.00246 3.11142 D25 2.59198 -0.00003 -0.00299 -0.00302 -0.00596 2.58602 D26 0.51082 -0.00007 -0.00081 0.00560 0.00493 0.51575 D27 -1.60468 0.00013 -0.00003 0.00497 0.00500 -1.59968 D28 -0.54805 -0.00007 -0.00087 -0.00987 -0.01070 -0.55874 D29 -2.62921 -0.00010 0.00131 -0.00125 0.00019 -2.62901 D30 1.53848 0.00010 0.00209 -0.00189 0.00026 1.53874 D31 -2.11908 -0.00007 -0.00195 -0.00680 -0.00878 -2.12786 D32 2.08294 -0.00010 0.00023 0.00182 0.00211 2.08505 D33 -0.03255 0.00010 0.00101 0.00119 0.00218 -0.03038 Item Value Threshold Converged? Maximum Force 0.018791 0.000450 NO RMS Force 0.006597 0.000300 NO Maximum Displacement 0.241837 0.001800 NO RMS Displacement 0.070843 0.001200 NO Predicted change in Energy=-1.548278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000175 -0.016575 0.018167 2 15 0 2.437228 -0.012331 -0.001975 3 15 0 -2.437411 0.025262 -0.010852 4 17 0 3.490415 -0.462352 -1.922755 5 17 0 3.575497 -1.393651 1.342322 6 17 0 3.482280 1.898804 0.513064 7 17 0 -3.461212 -0.394863 -1.956341 8 17 0 -3.482953 1.931792 0.512912 9 17 0 -3.603853 -1.370943 1.292980 10 6 0 0.017769 1.451946 -1.433359 11 8 0 0.026097 2.284055 -2.255371 12 6 0 0.011775 1.433541 1.489267 13 8 0 0.016473 2.252276 2.323417 14 6 0 -0.013079 -1.471295 -1.448308 15 8 0 -0.017974 -2.296690 -2.276006 16 6 0 -0.016383 -1.485356 1.470540 17 8 0 -0.024094 -2.315947 2.291927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.437490 0.000000 3 P 2.437768 4.874792 0.000000 4 Cl 4.018720 2.236318 6.247580 0.000000 5 Cl 4.054029 2.238490 6.324512 3.396364 0.000000 6 Cl 4.005133 2.238266 6.231163 3.392395 3.396560 7 Cl 4.002570 6.225550 2.238213 6.952035 7.835434 8 Cl 4.021275 6.252461 2.236592 7.764809 7.846541 9 Cl 4.055362 6.325931 2.238293 7.841883 7.179556 10 C 2.064898 3.169661 3.175982 3.995412 5.334722 11 O 3.234589 4.020539 4.026026 4.433383 6.250373 12 C 2.065699 3.193301 3.198768 5.228503 4.551343 13 O 3.234523 4.049191 4.053388 6.121067 5.188640 14 C 2.065655 3.197572 3.191135 3.676620 4.546595 15 O 3.234575 4.051855 4.046734 3.974716 5.178881 16 C 2.065663 3.218433 3.215255 4.985841 3.595337 17 O 3.233831 4.077590 4.075309 5.792333 3.835287 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.718222 0.000000 8 Cl 6.965311 3.392787 0.000000 9 Cl 7.843010 3.395757 3.395759 0.000000 10 C 3.998885 3.973352 4.034015 5.340204 0.000000 11 O 4.444981 4.407646 4.483404 6.255106 1.169692 12 C 3.635086 5.222730 3.662601 4.580003 2.922690 13 O 3.926084 6.117023 3.953052 5.224584 3.841079 14 C 5.236611 3.647796 5.240936 4.518671 2.923443 15 O 6.134563 3.946520 6.137117 5.143268 3.842344 16 C 4.960841 4.979913 4.960953 3.593684 4.130561 17 O 5.763951 5.792419 5.759504 3.834789 5.298728 11 12 13 14 15 11 O 0.000000 12 C 3.840039 0.000000 13 O 4.578909 1.168826 0.000000 14 C 3.841294 4.131349 5.300167 0.000000 15 O 4.581004 5.300263 6.469078 1.168924 0.000000 16 C 5.300252 2.919092 3.833845 2.918884 3.833389 17 O 6.468419 3.834606 4.568511 3.834438 4.567977 16 17 16 C 0.000000 17 O 1.168168 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 0.000078 0.036355 -0.006225 2 15 0 2.437331 0.004254 0.004858 3 15 0 -2.437449 0.002079 -0.005716 4 17 0 3.486903 -0.797804 1.809359 5 17 0 3.588350 1.908424 -0.240356 6 17 0 3.472486 -1.220604 -1.556556 7 17 0 -3.465077 -0.824575 1.802660 8 17 0 -3.492782 -1.199614 -1.569222 9 17 0 -3.591130 1.909521 -0.207315 10 6 0 0.004365 -2.009830 0.271102 11 8 0 0.004956 -3.168969 0.427874 12 6 0 0.008087 -0.238374 -2.053558 13 8 0 0.010572 -0.391328 -3.212330 14 6 0 -0.008843 0.317550 2.040182 15 8 0 -0.011463 0.479706 3.197801 16 6 0 -0.002469 2.083245 -0.284074 17 8 0 -0.002454 3.240790 -0.441258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007885 0.1329212 0.1328826 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 995.9936560200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12255. 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. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575697550 A.U. after 21 cycles Convg = 0.2859D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12255. 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. 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 0.000027366 0.000046460 -0.000060408 2 15 0.001600972 -0.000131026 0.000871759 3 15 -0.001600485 -0.000578556 -0.000018722 4 17 -0.000367886 -0.000316555 -0.001685719 5 17 -0.000073812 -0.000961005 0.000829193 6 17 -0.000183326 0.001446559 0.000172963 7 17 0.000232527 -0.000134441 -0.001470973 8 17 0.000359701 0.001633056 0.000359287 9 17 0.000081152 -0.000935884 0.000933271 10 6 -0.000357011 -0.006008597 0.005905308 11 8 0.000142303 0.004860886 -0.004795537 12 6 -0.000190212 -0.005854062 -0.006316139 13 8 0.000063803 0.004730537 0.005215241 14 6 0.000277910 0.006209209 0.005897061 15 8 -0.000100853 -0.005111852 -0.004765976 16 6 0.000175717 0.006269923 -0.006200238 17 8 -0.000087867 -0.005164651 0.005129630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006316139 RMS 0.003176446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007279603 RMS 0.001778328 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.29D-02 DEPred=-1.55D-02 R= 8.35D-01 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 8.4853D-01 1.5225D+00 Trust test= 8.35D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02971 0.03075 0.03251 Eigenvalues --- 0.03358 0.04440 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04440 0.04442 0.06420 Eigenvalues --- 0.06422 0.09563 0.10135 0.10201 0.10684 Eigenvalues --- 0.11466 0.11469 0.11473 0.11474 0.11475 Eigenvalues --- 0.13710 0.13710 0.13710 0.14596 0.17769 Eigenvalues --- 0.18731 0.24820 0.24986 0.24989 0.24995 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25016 1.08834 1.08834 1.08834 1.16644 RFO step: Lambda=-4.21324943D-04 EMin= 2.29999989D-03 Quartic linear search produced a step of -0.04681. Iteration 1 RMS(Cart)= 0.01257233 RMS(Int)= 0.00006283 Iteration 2 RMS(Cart)= 0.00009913 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60619 0.00097 0.00165 0.00560 0.00725 4.61344 R2 4.60671 0.00093 0.00165 0.00520 0.00686 4.61357 R3 3.90209 -0.00160 0.00151 -0.01426 -0.01275 3.88934 R4 3.90361 -0.00157 0.00147 -0.01403 -0.01256 3.89105 R5 3.90352 -0.00158 0.00147 -0.01406 -0.01259 3.89094 R6 3.90354 -0.00154 0.00148 -0.01379 -0.01232 3.89122 R7 4.22603 0.00134 0.00952 -0.00092 0.00860 4.23462 R8 4.23013 0.00105 0.00938 -0.00313 0.00625 4.23639 R9 4.22971 0.00119 0.00941 -0.00204 0.00737 4.23708 R10 4.22961 0.00120 0.00941 -0.00197 0.00744 4.23705 R11 4.22655 0.00131 0.00951 -0.00115 0.00835 4.23490 R12 4.22976 0.00109 0.00939 -0.00288 0.00651 4.23627 R13 2.21040 0.00683 0.00091 0.00485 0.00576 2.21616 R14 2.20876 0.00704 0.00095 0.00499 0.00595 2.21471 R15 2.20895 0.00698 0.00095 0.00495 0.00590 2.21485 R16 2.20752 0.00728 0.00099 0.00517 0.00616 2.21368 A1 1.55506 -0.00022 0.00023 -0.00225 -0.00204 1.55302 A2 1.56967 0.00023 -0.00029 0.00128 0.00099 1.57066 A3 1.57240 -0.00028 0.00027 -0.00146 -0.00118 1.57122 A4 1.58569 0.00040 -0.00022 0.00293 0.00273 1.58842 A5 1.55891 -0.00079 0.00071 -0.00490 -0.00420 1.55471 A6 1.57301 -0.00015 0.00025 -0.00064 -0.00039 1.57262 A7 1.56819 0.00021 -0.00024 0.00092 0.00068 1.56887 A8 1.58352 0.00061 -0.00073 0.00422 0.00351 1.58704 A9 1.57211 0.00010 -0.00012 0.00139 0.00127 1.57337 A10 1.57265 0.00007 -0.00010 0.00119 0.00109 1.57374 A11 1.56928 -0.00010 0.00013 -0.00146 -0.00133 1.56795 A12 1.56915 -0.00007 0.00009 -0.00112 -0.00103 1.56812 A13 2.06881 -0.00221 0.00114 -0.01163 -0.01051 2.05829 A14 2.09722 -0.00081 0.00005 -0.00114 -0.00108 2.09614 A15 2.05609 -0.00127 0.00046 -0.00499 -0.00455 2.05154 A16 1.72354 0.00193 -0.00073 0.00770 0.00697 1.73051 A17 1.72094 0.00210 -0.00064 0.00523 0.00455 1.72548 A18 1.72266 0.00146 -0.00075 0.00968 0.00894 1.73160 A19 2.05380 -0.00136 0.00054 -0.00580 -0.00527 2.04853 A20 2.07055 -0.00207 0.00103 -0.01052 -0.00952 2.06103 A21 2.09830 -0.00094 0.00007 -0.00175 -0.00167 2.09663 A22 1.72109 0.00208 -0.00064 0.00534 0.00466 1.72575 A23 1.72224 0.00158 -0.00074 0.00942 0.00869 1.73093 A24 1.72309 0.00194 -0.00073 0.00826 0.00753 1.73062 A25 3.14316 -0.00021 -0.00009 -0.00445 -0.00454 3.13862 A26 3.14337 -0.00008 -0.00001 -0.00167 -0.00168 3.14169 A27 3.14370 -0.00015 -0.00003 -0.00321 -0.00324 3.14047 A28 3.14284 -0.00009 -0.00003 -0.00190 -0.00194 3.14090 A29 3.14195 0.00001 0.00004 0.00019 0.00023 3.14218 A30 3.14439 0.00047 0.00004 0.01032 0.01037 3.15475 A31 3.14499 0.00043 0.00007 0.00932 0.00939 3.15437 A32 3.14166 0.00002 -0.00004 0.00058 0.00054 3.14219 D1 -1.02335 0.00000 -0.00009 -0.00112 -0.00121 -1.02456 D2 -3.13664 0.00008 -0.00018 0.00000 -0.00018 -3.13682 D3 1.04721 -0.00009 0.00045 -0.00851 -0.00806 1.03915 D4 -2.59548 -0.00010 0.00003 -0.00249 -0.00246 -2.59793 D5 1.57442 -0.00001 -0.00006 -0.00137 -0.00143 1.57299 D6 -0.52492 -0.00018 0.00057 -0.00988 -0.00931 -0.53422 D7 0.54927 0.00007 -0.00019 0.00009 -0.00010 0.54918 D8 -1.56402 0.00016 -0.00028 0.00121 0.00093 -1.56308 D9 2.61983 -0.00001 0.00035 -0.00730 -0.00695 2.61288 D10 2.11845 0.00000 -0.00010 -0.00105 -0.00115 2.11731 D11 0.00516 0.00009 -0.00019 0.00008 -0.00011 0.00505 D12 -2.09418 -0.00008 0.00044 -0.00843 -0.00799 -2.10217 D13 -0.00915 -0.00009 0.00030 -0.00850 -0.00820 -0.01735 D14 -2.06684 0.00038 -0.00063 0.00139 0.00073 -2.06611 D15 2.09371 0.00022 -0.00039 -0.00064 -0.00104 2.09267 D16 -2.12828 -0.00017 0.00041 -0.00856 -0.00815 -2.13643 D17 2.09721 0.00031 -0.00053 0.00133 0.00078 2.09800 D18 -0.02542 0.00014 -0.00029 -0.00070 -0.00099 -0.02641 D19 2.04883 -0.00057 0.00127 -0.01883 -0.01754 2.03128 D20 -0.00886 -0.00010 0.00033 -0.00895 -0.00861 -0.01748 D21 -2.13150 -0.00027 0.00057 -0.01097 -0.01039 -2.14189 D22 1.01394 -0.00008 0.00040 -0.00739 -0.00699 1.00695 D23 -1.05633 -0.00001 -0.00011 -0.00045 -0.00055 -1.05689 D24 3.11142 0.00007 -0.00011 -0.00064 -0.00076 3.11067 D25 2.58602 0.00001 0.00028 -0.00601 -0.00573 2.58029 D26 0.51575 0.00008 -0.00023 0.00094 0.00071 0.51646 D27 -1.59968 0.00016 -0.00023 0.00074 0.00051 -1.59917 D28 -0.55874 -0.00015 0.00050 -0.00858 -0.00808 -0.56682 D29 -2.62901 -0.00008 -0.00001 -0.00164 -0.00165 -2.63066 D30 1.53874 -0.00001 -0.00001 -0.00184 -0.00185 1.53690 D31 -2.12786 -0.00009 0.00041 -0.00747 -0.00705 -2.13492 D32 2.08505 -0.00002 -0.00010 -0.00052 -0.00062 2.08443 D33 -0.03038 0.00006 -0.00010 -0.00072 -0.00082 -0.03120 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.034642 0.001800 NO RMS Displacement 0.012634 0.001200 NO Predicted change in Energy=-2.463399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000226 -0.019811 0.022188 2 15 0 2.440955 -0.009131 -0.002109 3 15 0 -2.440927 0.025547 -0.014411 4 17 0 3.473381 -0.462231 -1.938672 5 17 0 3.584735 -1.390151 1.343332 6 17 0 3.474437 1.916781 0.497986 7 17 0 -3.450267 -0.381695 -1.974673 8 17 0 -3.468559 1.946430 0.511251 9 17 0 -3.611977 -1.373578 1.288076 10 6 0 0.015556 1.443951 -1.424581 11 8 0 0.028033 2.278349 -2.248563 12 6 0 0.008344 1.423794 1.490395 13 8 0 0.013175 2.237018 2.334294 14 6 0 -0.009282 -1.471455 -1.437986 15 8 0 -0.015983 -2.305845 -2.261055 16 6 0 -0.015694 -1.483891 1.470052 17 8 0 -0.025301 -2.316410 2.294104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.441326 0.000000 3 P 2.441396 4.882021 0.000000 4 Cl 4.013310 2.240866 6.238569 0.000000 5 Cl 4.058966 2.241798 6.336897 3.412475 0.000000 6 Cl 4.006253 2.242167 6.231440 3.405437 3.415051 7 Cl 4.002649 6.223851 2.242151 6.924211 7.843303 8 Cl 4.016792 6.245808 2.241013 7.745599 7.846916 9 Cl 4.059544 6.337530 2.241737 7.838670 7.196943 10 C 2.058152 3.165033 3.167768 3.981755 5.332215 11 O 3.230890 4.012645 4.020238 4.413302 6.245777 12 C 2.059054 3.193500 3.196634 5.227052 4.553075 13 O 3.230989 4.049454 4.053349 6.125129 5.185981 14 C 2.058995 3.194339 3.190685 3.660350 4.545250 15 O 3.231006 4.051454 4.045139 3.959609 5.176415 16 C 2.059145 3.221382 3.219284 4.983656 3.603877 17 O 3.230572 4.083938 4.080350 5.796132 3.846334 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.703802 0.000000 8 Cl 6.943073 3.405924 0.000000 9 Cl 7.852896 3.414017 3.412694 0.000000 10 C 3.985435 3.955694 4.017336 5.334414 0.000000 11 O 4.421761 4.387417 4.466867 6.252524 1.172742 12 C 3.638917 5.218092 3.649758 4.579624 2.915055 13 O 3.931274 6.117212 3.940863 5.222328 3.841627 14 C 5.231102 3.649108 5.239089 4.518894 2.915542 15 O 6.133996 3.946983 6.139040 5.137765 3.842089 16 C 4.968953 4.987711 4.960713 3.602574 4.117297 17 O 5.778764 5.804823 5.762499 3.842560 5.288724 11 12 13 14 15 11 O 0.000000 12 C 3.835422 0.000000 13 O 4.583068 1.171973 0.000000 14 C 3.836594 4.118033 5.289931 0.000000 15 O 4.584422 5.290008 6.461864 1.172047 0.000000 16 C 5.290034 2.907856 3.820067 2.908071 3.820572 17 O 6.461461 3.825730 4.553767 3.826578 4.555181 16 17 16 C 0.000000 17 O 1.171427 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 0.000002 0.044275 -0.004138 2 15 0 2.440984 0.003847 0.002769 3 15 0 -2.441033 0.002313 -0.003245 4 17 0 3.469878 -0.961208 1.743897 5 17 0 3.597426 1.922731 -0.075887 6 17 0 3.464411 -1.100450 -1.658688 7 17 0 -3.454211 -0.999102 1.728193 8 17 0 -3.478559 -1.067436 -1.676959 9 17 0 -3.599396 1.921331 -0.034051 10 6 0 0.002268 -2.011600 0.092615 11 8 0 0.007042 -3.183060 0.147220 12 6 0 0.004581 -0.047211 -2.061153 13 8 0 0.007218 -0.087503 -3.232430 14 6 0 -0.004988 0.147113 2.052281 15 8 0 -0.009298 0.217082 3.222230 16 6 0 -0.001943 2.101116 -0.101492 17 8 0 -0.003859 3.271207 -0.157411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2999030 0.1330969 0.1330055 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 996.3073563659 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12255. 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. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.575977646 A.U. after 16 cycles Convg = 0.3892D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12255. 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. 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 -0.000069651 0.000418090 -0.000455862 2 15 0.001491423 -0.000023578 0.000453799 3 15 -0.001505920 -0.000319430 -0.000022150 4 17 -0.000400357 -0.000048603 -0.000332200 5 17 -0.000208678 -0.000005078 0.000005806 6 17 -0.000286072 0.000123684 -0.000018471 7 17 0.000302526 0.000025132 -0.000142567 8 17 0.000388093 0.000292367 0.000040935 9 17 0.000222399 -0.000030415 0.000009726 10 6 0.000169537 -0.000354776 0.000369262 11 8 -0.000113973 0.000803158 -0.000798159 12 6 -0.000027199 -0.000716715 -0.000119998 13 8 -0.000005361 0.000849390 0.000801731 14 6 -0.000068636 0.000118776 0.000675949 15 8 0.000058678 -0.000784444 -0.000843459 16 6 0.000048089 0.000536898 -0.000498444 17 8 0.000005102 -0.000884455 0.000874102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505920 RMS 0.000512087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001243425 RMS 0.000428016 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.80D-04 DEPred=-2.46D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 5.62D-02 DXNew= 1.4270D+00 1.6848D-01 Trust test= 1.14D+00 RLast= 5.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.02979 0.03045 0.03175 Eigenvalues --- 0.03431 0.04423 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04440 0.04531 0.06297 Eigenvalues --- 0.06421 0.09440 0.10134 0.10201 0.10681 Eigenvalues --- 0.11454 0.11466 0.11469 0.11474 0.11474 Eigenvalues --- 0.13708 0.13710 0.13710 0.17236 0.17804 Eigenvalues --- 0.18509 0.20845 0.24976 0.24979 0.24992 Eigenvalues --- 0.24993 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25206 1.08764 1.08834 1.08834 1.09396 RFO step: Lambda=-6.87769905D-05 EMin= 2.29397012D-03 Quartic linear search produced a step of 0.18407. Iteration 1 RMS(Cart)= 0.01090031 RMS(Int)= 0.00004014 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61344 0.00060 0.00133 0.00569 0.00703 4.62046 R2 4.61357 0.00059 0.00126 0.00570 0.00696 4.62053 R3 3.88934 0.00062 -0.00235 0.00462 0.00227 3.89161 R4 3.89105 0.00058 -0.00231 0.00426 0.00195 3.89300 R5 3.89094 0.00059 -0.00232 0.00434 0.00203 3.89296 R6 3.89122 0.00051 -0.00227 0.00366 0.00140 3.89262 R7 4.23462 0.00011 0.00158 -0.00115 0.00043 4.23505 R8 4.23639 -0.00010 0.00115 -0.00328 -0.00213 4.23426 R9 4.23708 -0.00003 0.00136 -0.00258 -0.00123 4.23586 R10 4.23705 -0.00002 0.00137 -0.00244 -0.00107 4.23598 R11 4.23490 0.00008 0.00154 -0.00145 0.00008 4.23498 R12 4.23627 -0.00009 0.00120 -0.00320 -0.00200 4.23427 R13 2.21616 0.00113 0.00106 0.00064 0.00170 2.21786 R14 2.21471 0.00117 0.00109 0.00066 0.00175 2.21646 R15 2.21485 0.00115 0.00109 0.00064 0.00173 2.21658 R16 2.21368 0.00124 0.00113 0.00073 0.00186 2.21554 A1 1.55302 -0.00031 -0.00038 -0.00234 -0.00274 1.55028 A2 1.57066 0.00010 0.00018 0.00062 0.00081 1.57147 A3 1.57122 -0.00008 -0.00022 -0.00044 -0.00065 1.57057 A4 1.58842 0.00022 0.00050 0.00190 0.00242 1.59084 A5 1.55471 -0.00039 -0.00077 -0.00273 -0.00353 1.55118 A6 1.57262 -0.00005 -0.00007 -0.00012 -0.00018 1.57244 A7 1.56887 0.00005 0.00013 0.00018 0.00031 1.56918 A8 1.58704 0.00048 0.00065 0.00318 0.00385 1.59089 A9 1.57337 0.00017 0.00023 0.00295 0.00319 1.57656 A10 1.57374 0.00016 0.00020 0.00304 0.00325 1.57698 A11 1.56795 -0.00018 -0.00024 -0.00322 -0.00347 1.56448 A12 1.56812 -0.00015 -0.00019 -0.00277 -0.00296 1.56516 A13 2.05829 -0.00109 -0.00194 -0.00619 -0.00814 2.05015 A14 2.09614 -0.00006 -0.00020 0.00093 0.00074 2.09688 A15 2.05154 -0.00047 -0.00084 -0.00218 -0.00303 2.04851 A16 1.73051 0.00074 0.00128 0.00344 0.00473 1.73524 A17 1.72548 0.00095 0.00084 0.00243 0.00323 1.72871 A18 1.73160 0.00038 0.00165 0.00346 0.00512 1.73672 A19 2.04853 -0.00053 -0.00097 -0.00272 -0.00371 2.04482 A20 2.06103 -0.00099 -0.00175 -0.00549 -0.00726 2.05377 A21 2.09663 -0.00012 -0.00031 0.00070 0.00041 2.09703 A22 1.72575 0.00093 0.00086 0.00227 0.00308 1.72883 A23 1.73093 0.00046 0.00160 0.00347 0.00508 1.73601 A24 1.73062 0.00071 0.00139 0.00370 0.00510 1.73571 A25 3.13862 0.00028 -0.00084 0.00755 0.00672 3.14534 A26 3.14169 0.00002 -0.00031 0.00062 0.00031 3.14200 A27 3.14047 0.00014 -0.00060 0.00389 0.00329 3.14376 A28 3.14090 0.00003 -0.00036 0.00093 0.00058 3.14148 A29 3.14218 -0.00001 0.00004 -0.00027 -0.00022 3.14196 A30 3.15475 -0.00010 0.00191 -0.00270 -0.00080 3.15396 A31 3.15437 -0.00008 0.00173 -0.00235 -0.00063 3.15375 A32 3.14219 0.00000 0.00010 0.00003 0.00013 3.14232 D1 -1.02456 -0.00002 -0.00022 -0.00048 -0.00070 -1.02525 D2 -3.13682 0.00002 -0.00003 -0.00041 -0.00044 -3.13726 D3 1.03915 -0.00003 -0.00148 -0.00434 -0.00583 1.03333 D4 -2.59793 -0.00018 -0.00045 -0.00342 -0.00387 -2.60180 D5 1.57299 -0.00014 -0.00026 -0.00335 -0.00361 1.56938 D6 -0.53422 -0.00019 -0.00171 -0.00729 -0.00900 -0.54322 D7 0.54918 0.00015 -0.00002 0.00257 0.00256 0.55174 D8 -1.56308 0.00019 0.00017 0.00264 0.00281 -1.56027 D9 2.61288 0.00014 -0.00128 -0.00129 -0.00257 2.61032 D10 2.11731 0.00000 -0.00021 -0.00021 -0.00042 2.11689 D11 0.00505 0.00004 -0.00002 -0.00014 -0.00016 0.00489 D12 -2.10217 -0.00001 -0.00147 -0.00407 -0.00554 -2.10771 D13 -0.01735 -0.00004 -0.00151 -0.00451 -0.00603 -0.02337 D14 -2.06611 0.00025 0.00014 0.00151 0.00160 -2.06451 D15 2.09267 0.00013 -0.00019 -0.00056 -0.00077 2.09190 D16 -2.13643 -0.00011 -0.00150 -0.00528 -0.00676 -2.14319 D17 2.09800 0.00018 0.00014 0.00074 0.00086 2.09886 D18 -0.02641 0.00005 -0.00018 -0.00132 -0.00151 -0.02792 D19 2.03128 -0.00033 -0.00323 -0.01044 -0.01364 2.01765 D20 -0.01748 -0.00004 -0.00159 -0.00442 -0.00601 -0.02349 D21 -2.14189 -0.00017 -0.00191 -0.00648 -0.00838 -2.15026 D22 1.00695 -0.00002 -0.00129 -0.00403 -0.00532 1.00163 D23 -1.05689 -0.00001 -0.00010 -0.00007 -0.00016 -1.05705 D24 3.11067 0.00003 -0.00014 -0.00086 -0.00099 3.10967 D25 2.58029 0.00015 -0.00105 -0.00108 -0.00213 2.57816 D26 0.51646 0.00016 0.00013 0.00288 0.00302 0.51948 D27 -1.59917 0.00020 0.00009 0.00209 0.00219 -1.59698 D28 -0.56682 -0.00018 -0.00149 -0.00708 -0.00856 -0.57539 D29 -2.63066 -0.00017 -0.00030 -0.00311 -0.00341 -2.63407 D30 1.53690 -0.00013 -0.00034 -0.00390 -0.00424 1.53266 D31 -2.13492 -0.00003 -0.00130 -0.00430 -0.00560 -2.14052 D32 2.08443 -0.00002 -0.00011 -0.00034 -0.00044 2.08399 D33 -0.03120 0.00002 -0.00015 -0.00113 -0.00128 -0.03247 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.028026 0.001800 NO RMS Displacement 0.010935 0.001200 NO Predicted change in Energy=-4.099705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000171 -0.022872 0.025873 2 15 0 2.444653 -0.006929 -0.002713 3 15 0 -2.444338 0.027379 -0.018130 4 17 0 3.458550 -0.461058 -1.949064 5 17 0 3.594590 -1.383744 1.339914 6 17 0 3.468377 1.926517 0.485322 7 17 0 -3.440622 -0.368196 -1.986792 8 17 0 -3.455296 1.957208 0.507286 9 17 0 -3.622279 -1.369851 1.278342 10 6 0 0.015602 1.441898 -1.421585 11 8 0 0.020195 2.276940 -2.246275 12 6 0 0.006277 1.416631 1.499558 13 8 0 0.009562 2.228237 2.346305 14 6 0 -0.007238 -1.479867 -1.430490 15 8 0 -0.008976 -2.317166 -2.251934 16 6 0 -0.014965 -1.487228 1.474516 17 8 0 -0.023517 -2.320228 2.299493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445044 0.000000 3 P 2.445079 4.889136 0.000000 4 Cl 4.006886 2.241094 6.229861 0.000000 5 Cl 4.062140 2.240674 6.348559 3.418659 0.000000 6 Cl 4.005252 2.241518 6.230602 3.409816 3.421123 7 Cl 4.000846 6.221218 2.241582 6.899901 7.848090 8 Cl 4.011279 6.239177 2.241057 7.725473 7.845770 9 Cl 4.062351 6.348726 2.240678 7.834552 7.217145 10 C 2.059353 3.164267 3.165732 3.969051 5.330974 11 O 3.232987 4.015922 4.012366 4.405367 6.248012 12 C 2.060087 3.198284 3.199830 5.228470 4.554512 13 O 3.232954 4.055062 4.056595 6.130091 5.187644 14 C 2.060067 3.196852 3.194684 3.649463 4.545057 15 O 3.232996 4.051726 4.051883 3.944694 5.172845 16 C 2.059884 3.228500 3.228604 4.983898 3.613546 17 O 3.232296 4.091867 4.091823 5.799271 3.858561 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.688389 0.000000 8 Cl 6.923776 3.410007 0.000000 9 Cl 7.859538 3.420148 3.419317 0.000000 10 C 3.974017 3.942256 4.004151 5.331953 0.000000 11 O 4.412979 4.363638 4.445600 6.244167 1.173640 12 C 3.643460 5.217409 3.641334 4.580375 2.921268 13 O 3.939250 6.117268 3.932008 5.222744 3.849073 14 C 5.230075 3.651494 5.239996 4.518672 2.921867 15 O 6.131346 3.955373 6.144972 5.139670 3.849758 16 C 4.976528 4.996800 4.963421 3.614551 4.119237 17 O 5.789593 5.818872 5.769365 3.859670 5.291649 11 12 13 14 15 11 O 0.000000 12 C 3.843383 0.000000 13 O 4.592850 1.172901 0.000000 14 C 3.844458 4.120080 5.292872 0.000000 15 O 4.594202 5.292935 6.465665 1.172963 0.000000 16 C 5.292871 2.904044 3.816451 2.905026 3.817756 17 O 6.465282 3.821636 4.548827 3.823513 4.551451 16 17 16 C 0.000000 17 O 1.172412 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 0.000067 0.051540 -0.004186 2 15 0 2.444613 0.002451 0.000821 3 15 0 -2.444523 0.002709 -0.001254 4 17 0 3.454742 -1.000306 1.731895 5 17 0 3.608531 1.916573 -0.044446 6 17 0 3.456933 -1.086158 -1.676839 7 17 0 -3.444991 -1.043339 1.710335 8 17 0 -3.466670 -1.042835 -1.699603 9 17 0 -3.608438 1.917360 0.005942 10 6 0 0.000863 -2.006952 0.055365 11 8 0 -0.003081 -3.180103 0.088970 12 6 0 0.001932 0.003839 -2.063720 13 8 0 0.002689 -0.012230 -3.236511 14 6 0 -0.002238 0.123851 2.054610 15 8 0 -0.001185 0.175955 3.226414 16 6 0 0.000252 2.110530 -0.064890 17 8 0 0.000224 3.282413 -0.100089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992285 0.1331994 0.1330808 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 995.9839733992 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. 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. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576022563 A.U. after 15 cycles Convg = 0.2428D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. 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. 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 0.000147631 -0.000041808 0.000043630 2 15 0.000078208 -0.000004812 0.000120308 3 15 -0.000070531 -0.000066336 -0.000029061 4 17 -0.000069588 -0.000015118 -0.000074008 5 17 0.000041116 0.000075337 -0.000032720 6 17 -0.000020105 -0.000022906 0.000022154 7 17 0.000023877 -0.000024431 0.000008578 8 17 0.000063877 0.000052836 0.000020889 9 17 -0.000028632 0.000035585 -0.000064622 10 6 -0.000374456 0.000467691 -0.000471899 11 8 0.000183091 -0.000383348 0.000389939 12 6 0.000037439 0.000512483 0.000367279 13 8 -0.000004679 -0.000450136 -0.000285444 14 6 0.000157528 -0.000368554 -0.000528085 15 8 -0.000093234 0.000287815 0.000456076 16 6 -0.000107617 -0.000392869 0.000386611 17 8 0.000036075 0.000338571 -0.000329627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528085 RMS 0.000241229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546036 RMS 0.000160351 Search for a local minimum. Step number 5 out of a maximum of 91 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 2 3 4 5 DE= -4.49D-05 DEPred=-4.10D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.4270D+00 1.0819D-01 Trust test= 1.10D+00 RLast= 3.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.02755 0.03001 0.03143 Eigenvalues --- 0.03488 0.04400 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04448 0.04792 0.06257 Eigenvalues --- 0.06421 0.09388 0.10132 0.10202 0.10525 Eigenvalues --- 0.11421 0.11466 0.11469 0.11474 0.11474 Eigenvalues --- 0.13703 0.13710 0.13710 0.16320 0.17806 Eigenvalues --- 0.17848 0.21076 0.24967 0.24972 0.24989 Eigenvalues --- 0.24991 0.24997 0.25000 0.25000 0.25113 Eigenvalues --- 0.25860 1.08807 1.08834 1.08834 1.19831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.16087399D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06808 -0.06808 Iteration 1 RMS(Cart)= 0.00598572 RMS(Int)= 0.00001236 Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62046 0.00003 0.00048 0.00109 0.00157 4.62204 R2 4.62053 0.00001 0.00047 0.00090 0.00137 4.62190 R3 3.89161 0.00012 0.00015 0.00063 0.00078 3.89239 R4 3.89300 0.00010 0.00013 0.00050 0.00063 3.89363 R5 3.89296 0.00011 0.00014 0.00055 0.00069 3.89365 R6 3.89262 0.00008 0.00010 0.00029 0.00038 3.89300 R7 4.23505 0.00004 0.00003 0.00027 0.00030 4.23535 R8 4.23426 -0.00004 -0.00014 -0.00075 -0.00089 4.23337 R9 4.23586 -0.00002 -0.00008 -0.00045 -0.00053 4.23533 R10 4.23598 -0.00001 -0.00007 -0.00034 -0.00041 4.23557 R11 4.23498 0.00002 0.00001 0.00011 0.00011 4.23509 R12 4.23427 -0.00004 -0.00014 -0.00072 -0.00086 4.23341 R13 2.21786 -0.00055 0.00012 -0.00024 -0.00013 2.21773 R14 2.21646 -0.00052 0.00012 -0.00021 -0.00009 2.21638 R15 2.21658 -0.00052 0.00012 -0.00022 -0.00010 2.21648 R16 2.21554 -0.00047 0.00013 -0.00015 -0.00002 2.21552 A1 1.55028 -0.00003 -0.00019 -0.00077 -0.00096 1.54932 A2 1.57147 -0.00005 0.00006 -0.00008 -0.00002 1.57145 A3 1.57057 -0.00003 -0.00004 -0.00023 -0.00027 1.57031 A4 1.59084 0.00030 0.00016 0.00192 0.00209 1.59293 A5 1.55118 -0.00037 -0.00024 -0.00237 -0.00261 1.54857 A6 1.57244 0.00007 -0.00001 0.00028 0.00027 1.57271 A7 1.56918 0.00002 0.00002 0.00014 0.00016 1.56934 A8 1.59089 0.00010 0.00026 0.00122 0.00148 1.59237 A9 1.57656 0.00004 0.00022 0.00092 0.00114 1.57770 A10 1.57698 0.00004 0.00022 0.00097 0.00119 1.57818 A11 1.56448 -0.00004 -0.00024 -0.00103 -0.00126 1.56321 A12 1.56516 -0.00004 -0.00020 -0.00087 -0.00107 1.56409 A13 2.05015 -0.00027 -0.00055 -0.00237 -0.00293 2.04722 A14 2.09688 0.00024 0.00005 0.00133 0.00139 2.09827 A15 2.04851 -0.00002 -0.00021 -0.00067 -0.00088 2.04763 A16 1.73524 0.00002 0.00032 0.00098 0.00131 1.73655 A17 1.72871 0.00020 0.00022 0.00075 0.00097 1.72967 A18 1.73672 -0.00015 0.00035 0.00037 0.00072 1.73744 A19 2.04482 -0.00004 -0.00025 -0.00083 -0.00108 2.04374 A20 2.05377 -0.00023 -0.00049 -0.00203 -0.00253 2.05125 A21 2.09703 0.00020 0.00003 0.00106 0.00109 2.09813 A22 1.72883 0.00019 0.00021 0.00081 0.00101 1.72984 A23 1.73601 -0.00011 0.00035 0.00046 0.00081 1.73682 A24 1.73571 0.00001 0.00035 0.00095 0.00130 1.73702 A25 3.14534 -0.00041 0.00046 -0.00945 -0.00900 3.13634 A26 3.14200 0.00001 0.00002 0.00019 0.00021 3.14221 A27 3.14376 -0.00020 0.00022 -0.00470 -0.00447 3.13929 A28 3.14148 0.00007 0.00004 0.00171 0.00175 3.14323 A29 3.14196 0.00001 -0.00002 0.00031 0.00029 3.14225 A30 3.15396 0.00021 -0.00005 0.00540 0.00535 3.15931 A31 3.15375 0.00021 -0.00004 0.00539 0.00535 3.15910 A32 3.14232 0.00001 0.00001 0.00023 0.00024 3.14257 D1 -1.02525 -0.00001 -0.00005 0.00027 0.00023 -1.02503 D2 -3.13726 0.00000 -0.00003 -0.00012 -0.00015 -3.13741 D3 1.03333 0.00002 -0.00040 -0.00128 -0.00168 1.03165 D4 -2.60180 -0.00005 -0.00026 -0.00065 -0.00091 -2.60272 D5 1.56938 -0.00004 -0.00025 -0.00105 -0.00129 1.56808 D6 -0.54322 -0.00002 -0.00061 -0.00221 -0.00282 -0.54604 D7 0.55174 0.00003 0.00017 0.00125 0.00143 0.55316 D8 -1.56027 0.00004 0.00019 0.00086 0.00105 -1.55922 D9 2.61032 0.00006 -0.00017 -0.00030 -0.00048 2.60984 D10 2.11689 -0.00001 -0.00003 0.00038 0.00035 2.11724 D11 0.00489 0.00000 -0.00001 -0.00002 -0.00003 0.00486 D12 -2.10771 0.00002 -0.00038 -0.00118 -0.00155 -2.10927 D13 -0.02337 0.00000 -0.00041 -0.00066 -0.00107 -0.02444 D14 -2.06451 0.00013 0.00011 0.00194 0.00204 -2.06247 D15 2.09190 0.00006 -0.00005 0.00075 0.00070 2.09260 D16 -2.14319 -0.00006 -0.00046 -0.00160 -0.00206 -2.14525 D17 2.09886 0.00007 0.00006 0.00099 0.00105 2.09991 D18 -0.02792 0.00000 -0.00010 -0.00020 -0.00030 -0.02822 D19 2.01765 -0.00013 -0.00093 -0.00349 -0.00441 2.01323 D20 -0.02349 0.00000 -0.00041 -0.00090 -0.00131 -0.02479 D21 -2.15026 -0.00007 -0.00057 -0.00208 -0.00265 -2.15291 D22 1.00163 0.00002 -0.00036 -0.00092 -0.00128 1.00034 D23 -1.05705 -0.00002 -0.00001 0.00039 0.00039 -1.05666 D24 3.10967 0.00001 -0.00007 -0.00004 -0.00011 3.10956 D25 2.57816 0.00006 -0.00015 -0.00001 -0.00015 2.57801 D26 0.51948 0.00002 0.00021 0.00131 0.00152 0.52100 D27 -1.59698 0.00004 0.00015 0.00087 0.00102 -1.59596 D28 -0.57539 -0.00002 -0.00058 -0.00190 -0.00248 -0.57787 D29 -2.63407 -0.00006 -0.00023 -0.00058 -0.00081 -2.63488 D30 1.53266 -0.00004 -0.00029 -0.00102 -0.00131 1.53135 D31 -2.14052 0.00002 -0.00038 -0.00103 -0.00141 -2.14193 D32 2.08399 -0.00002 -0.00003 0.00029 0.00026 2.08425 D33 -0.03247 0.00000 -0.00009 -0.00015 -0.00024 -0.03271 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.014873 0.001800 NO RMS Displacement 0.005993 0.001200 NO Predicted change in Energy=-6.705809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000397 -0.024378 0.027538 2 15 0 2.445198 -0.004637 -0.003843 3 15 0 -2.445177 0.028001 -0.020145 4 17 0 3.451785 -0.457415 -1.954482 5 17 0 3.601216 -1.378116 1.336189 6 17 0 3.464545 1.931824 0.480098 7 17 0 -3.436513 -0.364351 -1.991700 8 17 0 -3.450204 1.961352 0.503948 9 17 0 -3.628110 -1.367191 1.273187 10 6 0 0.013441 1.440780 -1.420135 11 8 0 0.027488 2.275932 -2.244512 12 6 0 0.005577 1.413598 1.503183 13 8 0 0.008395 2.220687 2.354176 14 6 0 -0.006279 -1.483296 -1.427417 15 8 0 -0.012696 -2.324769 -2.244487 16 6 0 -0.015576 -1.488776 1.476423 17 8 0 -0.022294 -2.321572 2.301608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445876 0.000000 3 P 2.445806 4.890511 0.000000 4 Cl 4.004184 2.241253 6.225066 0.000000 5 Cl 4.064085 2.240203 6.354185 3.420313 0.000000 6 Cl 4.004667 2.241238 6.228932 3.411130 3.421589 7 Cl 3.999975 6.218963 2.241366 6.889027 7.850618 8 Cl 4.008898 6.235282 2.241116 7.715684 7.846477 9 Cl 4.063876 6.353930 2.240222 7.833929 7.229608 10 C 2.059767 3.163631 3.162391 3.963696 5.330632 11 O 3.233329 4.008356 4.014358 4.391027 6.240595 12 C 2.060422 3.199105 3.201031 5.228048 4.555236 13 O 3.233209 4.055901 4.057743 6.131371 5.186140 14 C 2.060430 3.197301 3.195725 3.645331 4.545614 15 O 3.233272 4.055211 4.049714 3.946358 5.174722 16 C 2.060087 3.232533 3.231608 4.985721 3.621201 17 O 3.232487 4.095340 4.096510 5.801604 3.866777 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.681589 0.000000 8 Cl 6.914853 3.411355 0.000000 9 Cl 7.862457 3.420802 3.420902 0.000000 10 C 3.970155 3.935399 3.996239 5.329125 0.000000 11 O 4.399463 4.362833 4.443797 6.245794 1.173573 12 C 3.644135 5.217595 3.638809 4.581415 2.923455 13 O 3.942155 6.118533 3.930967 5.221644 3.854050 14 C 5.229558 3.651980 5.239885 4.519336 2.924152 15 O 6.134586 3.953437 6.143386 5.134413 3.854815 16 C 4.980402 4.999502 4.964450 3.620288 4.119854 17 O 5.793731 5.824097 5.772832 3.869161 5.292253 11 12 13 14 15 11 O 0.000000 12 C 3.845689 0.000000 13 O 4.599059 1.172855 0.000000 14 C 3.847152 4.120746 5.293406 0.000000 15 O 4.600876 5.293463 6.466012 1.172911 0.000000 16 C 5.293415 2.902574 3.811973 2.903861 3.813668 17 O 6.465813 3.819654 4.542667 3.822119 4.546106 16 17 16 C 0.000000 17 O 1.172401 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 0.000104 0.055208 0.003830 2 15 0 -2.445192 0.002144 -0.000846 3 15 0 2.445319 0.001506 0.001147 4 17 0 -3.447703 -1.024792 -1.722354 5 17 0 -3.614570 1.912788 0.021583 6 17 0 -3.454028 -1.071006 1.688457 7 17 0 3.441133 -1.069591 -1.697330 8 17 0 3.460642 -1.027497 1.713710 9 17 0 3.614859 1.911961 -0.029383 10 6 0 0.000616 -2.004264 -0.031018 11 8 0 -0.005254 -3.177664 -0.050287 12 6 0 -0.002034 0.034575 2.064148 13 8 0 -0.002778 0.038719 3.236995 14 6 0 0.001945 0.105274 -2.055990 15 8 0 0.005953 0.149449 -3.228063 16 6 0 0.000934 2.114976 0.040078 17 8 0 -0.000512 3.287180 0.061570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990839 0.1332360 0.1331162 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 995.9491770324 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576026160 A.U. after 19 cycles Convg = 0.2325D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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. 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 -0.000276052 0.000165139 -0.000178726 2 15 -0.000307818 0.000011174 0.000008452 3 15 0.000280515 -0.000045092 0.000019292 4 17 0.000024112 -0.000010102 0.000003280 5 17 0.000099455 0.000037222 -0.000013823 6 17 0.000051760 -0.000021238 0.000027020 7 17 -0.000055295 -0.000011116 0.000013884 8 17 -0.000031251 -0.000003596 -0.000001633 9 17 -0.000090470 0.000021110 -0.000031157 10 6 0.000550862 0.000295070 -0.000282507 11 8 -0.000271057 -0.000297019 0.000294765 12 6 -0.000061318 0.000143118 0.000366554 13 8 0.000034367 -0.000253572 -0.000302505 14 6 -0.000231221 -0.000369342 -0.000151661 15 8 0.000117226 0.000302373 0.000258743 16 6 0.000279588 -0.000226759 0.000232546 17 8 -0.000113402 0.000262630 -0.000262523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550862 RMS 0.000202696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000589935 RMS 0.000142483 Search for a local minimum. Step number 6 out of a maximum of 91 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 2 3 4 5 6 DE= -3.60D-06 DEPred=-6.71D-06 R= 5.36D-01 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.4270D+00 5.1134D-02 Trust test= 5.36D-01 RLast= 1.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.02228 0.02991 0.03118 Eigenvalues --- 0.03508 0.04159 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04454 0.05638 0.06420 Eigenvalues --- 0.08469 0.10017 0.10130 0.10212 0.10756 Eigenvalues --- 0.11413 0.11466 0.11469 0.11474 0.11474 Eigenvalues --- 0.13672 0.13710 0.13710 0.15278 0.17772 Eigenvalues --- 0.17909 0.21251 0.24962 0.24967 0.24986 Eigenvalues --- 0.24989 0.24997 0.25000 0.25000 0.25382 Eigenvalues --- 0.28570 1.08790 1.08834 1.08834 1.16686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.97986184D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63444 0.44865 -0.08309 Iteration 1 RMS(Cart)= 0.00218907 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62204 -0.00013 0.00001 -0.00047 -0.00046 4.62158 R2 4.62190 -0.00010 0.00008 -0.00043 -0.00035 4.62155 R3 3.89239 -0.00001 -0.00010 0.00017 0.00007 3.89246 R4 3.89363 -0.00003 -0.00007 0.00002 -0.00005 3.89358 R5 3.89365 -0.00003 -0.00008 0.00005 -0.00003 3.89362 R6 3.89300 -0.00005 -0.00002 -0.00014 -0.00016 3.89284 R7 4.23535 0.00001 -0.00007 0.00026 0.00018 4.23554 R8 4.23337 0.00002 0.00015 -0.00014 0.00001 4.23338 R9 4.23533 0.00001 0.00009 -0.00006 0.00003 4.23536 R10 4.23557 0.00001 0.00006 0.00001 0.00007 4.23564 R11 4.23509 0.00001 -0.00003 0.00018 0.00015 4.23524 R12 4.23341 0.00002 0.00015 -0.00015 0.00000 4.23340 R13 2.21773 -0.00042 0.00019 -0.00043 -0.00024 2.21749 R14 2.21638 -0.00039 0.00018 -0.00040 -0.00022 2.21615 R15 2.21648 -0.00040 0.00018 -0.00040 -0.00023 2.21626 R16 2.21552 -0.00037 0.00016 -0.00036 -0.00019 2.21532 A1 1.54932 -0.00030 0.00012 -0.00101 -0.00089 1.54843 A2 1.57145 0.00001 0.00007 -0.00006 0.00001 1.57147 A3 1.57031 0.00010 0.00004 0.00014 0.00018 1.57049 A4 1.59293 -0.00015 -0.00056 0.00071 0.00014 1.59307 A5 1.54857 0.00020 0.00066 -0.00078 -0.00012 1.54845 A6 1.57271 -0.00001 -0.00011 0.00015 0.00003 1.57274 A7 1.56934 -0.00009 -0.00003 -0.00012 -0.00015 1.56919 A8 1.59237 0.00024 -0.00022 0.00109 0.00087 1.59324 A9 1.57770 0.00005 -0.00015 0.00079 0.00064 1.57834 A10 1.57818 0.00006 -0.00017 0.00088 0.00071 1.57889 A11 1.56321 -0.00006 0.00017 -0.00089 -0.00071 1.56250 A12 1.56409 -0.00005 0.00015 -0.00078 -0.00064 1.56345 A13 2.04722 -0.00001 0.00039 -0.00095 -0.00055 2.04667 A14 2.09827 0.00023 -0.00044 0.00127 0.00082 2.09909 A15 2.04763 0.00007 0.00007 -0.00010 -0.00003 2.04760 A16 1.73655 -0.00014 -0.00008 0.00006 -0.00003 1.73652 A17 1.72967 -0.00003 -0.00009 0.00018 0.00009 1.72977 A18 1.73744 -0.00020 0.00016 -0.00055 -0.00039 1.73705 A19 2.04374 0.00008 0.00009 -0.00013 -0.00005 2.04369 A20 2.05125 0.00001 0.00032 -0.00079 -0.00047 2.05078 A21 2.09813 0.00020 -0.00037 0.00112 0.00075 2.09888 A22 1.72984 -0.00005 -0.00011 0.00011 -0.00001 1.72982 A23 1.73682 -0.00018 0.00013 -0.00040 -0.00028 1.73654 A24 1.73702 -0.00014 -0.00005 0.00002 -0.00003 1.73699 A25 3.13634 0.00059 0.00385 0.00152 0.00536 3.14171 A26 3.14221 -0.00008 -0.00005 -0.00092 -0.00097 3.14124 A27 3.13929 0.00025 0.00191 0.00025 0.00216 3.14145 A28 3.14323 -0.00026 -0.00059 -0.00233 -0.00293 3.14030 A29 3.14225 0.00000 -0.00013 0.00020 0.00007 3.14232 A30 3.15931 -0.00004 -0.00202 0.00279 0.00077 3.16007 A31 3.15910 -0.00005 -0.00201 0.00272 0.00071 3.15981 A32 3.14257 0.00000 -0.00008 0.00010 0.00002 3.14259 D1 -1.02503 -0.00001 -0.00014 0.00029 0.00014 -1.02488 D2 -3.13741 -0.00001 0.00002 -0.00007 -0.00005 -3.13746 D3 1.03165 0.00001 0.00013 -0.00035 -0.00022 1.03143 D4 -2.60272 -0.00006 0.00001 -0.00051 -0.00050 -2.60321 D5 1.56808 -0.00006 0.00017 -0.00086 -0.00069 1.56739 D6 -0.54604 -0.00004 0.00028 -0.00115 -0.00086 -0.54690 D7 0.55316 0.00005 -0.00031 0.00116 0.00085 0.55402 D8 -1.55922 0.00005 -0.00015 0.00081 0.00066 -1.55856 D9 2.60984 0.00006 -0.00004 0.00052 0.00049 2.61032 D10 2.11724 0.00000 -0.00016 0.00038 0.00022 2.11746 D11 0.00486 0.00000 0.00000 0.00003 0.00002 0.00488 D12 -2.10927 0.00001 0.00011 -0.00026 -0.00015 -2.10942 D13 -0.02444 0.00000 -0.00011 0.00029 0.00018 -0.02427 D14 -2.06247 0.00004 -0.00061 0.00167 0.00105 -2.06142 D15 2.09260 0.00002 -0.00032 0.00094 0.00062 2.09322 D16 -2.14525 -0.00002 0.00019 -0.00041 -0.00021 -2.14547 D17 2.09991 0.00002 -0.00031 0.00097 0.00066 2.10057 D18 -0.02822 0.00000 -0.00002 0.00025 0.00023 -0.02798 D19 2.01323 -0.00003 0.00048 -0.00109 -0.00061 2.01263 D20 -0.02479 0.00001 -0.00002 0.00029 0.00027 -0.02452 D21 -2.15291 -0.00001 0.00027 -0.00043 -0.00016 -2.15308 D22 1.00034 0.00001 0.00003 0.00001 0.00004 1.00038 D23 -1.05666 0.00000 -0.00015 0.00065 0.00050 -1.05617 D24 3.10956 0.00000 -0.00004 0.00033 0.00029 3.10985 D25 2.57801 0.00006 -0.00012 0.00080 0.00068 2.57869 D26 0.52100 0.00005 -0.00030 0.00144 0.00114 0.52213 D27 -1.59596 0.00005 -0.00019 0.00112 0.00093 -1.59503 D28 -0.57787 -0.00005 0.00019 -0.00087 -0.00068 -0.57854 D29 -2.63488 -0.00006 0.00001 -0.00023 -0.00022 -2.63509 D30 1.53135 -0.00006 0.00013 -0.00055 -0.00043 1.53092 D31 -2.14193 0.00000 0.00005 -0.00008 -0.00003 -2.14196 D32 2.08425 0.00000 -0.00013 0.00056 0.00043 2.08468 D33 -0.03271 0.00000 -0.00002 0.00024 0.00022 -0.03249 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.008756 0.001800 NO RMS Displacement 0.002189 0.001200 NO Predicted change in Energy=-3.485088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000219 -0.024758 0.027885 2 15 0 2.445117 -0.004205 -0.004178 3 15 0 -2.444773 0.028554 -0.020863 4 17 0 3.450239 -0.456395 -1.955818 5 17 0 3.603548 -1.376650 1.334836 6 17 0 3.463901 1.932713 0.479194 7 17 0 -3.435315 -0.363386 -1.992943 8 17 0 -3.448362 1.963038 0.502136 9 17 0 -3.630231 -1.365237 1.271662 10 6 0 0.014563 1.440517 -1.419713 11 8 0 0.022854 2.275730 -2.243922 12 6 0 0.005686 1.412152 1.504529 13 8 0 0.009614 2.218060 2.356475 14 6 0 -0.006375 -1.484599 -1.426122 15 8 0 -0.010433 -2.326994 -2.242085 16 6 0 -0.014802 -1.489091 1.476718 17 8 0 -0.024609 -2.321776 2.301837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445633 0.000000 3 P 2.445621 4.890028 0.000000 4 Cl 4.003380 2.241349 6.223375 0.000000 5 Cl 4.064833 2.240207 6.355683 3.420348 0.000000 6 Cl 4.004435 2.241254 6.228026 3.411350 3.421039 7 Cl 3.999787 6.218012 2.241403 6.886282 7.851522 8 Cl 4.008234 6.233739 2.241193 7.712710 7.847059 9 Cl 4.064585 6.355315 2.240220 7.834263 7.234063 10 C 2.059803 3.162049 3.162081 3.961005 5.329614 11 O 3.233247 4.010226 4.010109 4.392548 6.242496 12 C 2.060394 3.198920 3.200924 5.227850 4.555307 13 O 3.233058 4.054975 4.058287 6.130782 5.184790 14 C 2.060415 3.197390 3.195336 3.644992 4.545997 15 O 3.233134 4.053801 4.050734 3.944280 5.172850 16 C 2.060000 3.232513 3.232763 4.985507 3.622875 17 O 3.232297 4.097364 4.095874 5.803607 3.871935 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.680020 0.000000 8 Cl 6.912368 3.411428 0.000000 9 Cl 7.863281 3.420430 3.420915 0.000000 10 C 3.968128 3.935012 3.994795 5.329191 0.000000 11 O 4.401571 4.357391 4.437112 6.241875 1.173444 12 C 3.644385 5.217790 3.638505 4.581267 2.924393 13 O 3.941790 6.119545 3.932074 5.221619 3.855411 14 C 5.229825 3.651853 5.239433 4.519360 2.925199 15 O 6.133633 3.955710 6.144467 5.135594 3.856301 16 C 4.980479 5.000567 4.965515 3.623357 4.119803 17 O 5.795896 5.823516 5.772403 3.869978 5.292100 11 12 13 14 15 11 O 0.000000 12 C 3.846680 0.000000 13 O 4.600778 1.172738 0.000000 14 C 3.848341 4.120683 5.293201 0.000000 15 O 4.602844 5.293259 6.465653 1.172792 0.000000 16 C 5.293246 2.901449 3.810188 2.902855 3.812033 17 O 6.465543 3.818225 4.540294 3.820847 4.543948 16 17 16 C 0.000000 17 O 1.172298 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 -0.000028 0.056192 0.003612 2 15 0 -2.445049 0.001681 -0.000830 3 15 0 2.444979 0.001440 0.001079 4 17 0 -3.445893 -1.033465 -1.718511 5 17 0 -3.617122 1.910753 0.013839 6 17 0 -3.453191 -1.065507 1.692681 7 17 0 3.440205 -1.077026 -1.693123 8 17 0 3.458994 -1.022063 1.717810 9 17 0 3.616765 1.910385 -0.036761 10 6 0 -0.000145 -2.003442 -0.022775 11 8 0 -0.000081 -3.176798 -0.037148 12 6 0 -0.002150 0.045347 2.063977 13 8 0 -0.004043 0.055736 3.236668 14 6 0 0.002116 0.099258 -2.056351 15 8 0 0.003774 0.140110 -3.228430 16 6 0 -0.000108 2.116003 0.031544 17 8 0 0.001357 3.288180 0.048322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990991 0.1332434 0.1331263 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 995.9801190541 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576029610 A.U. after 13 cycles Convg = 0.6529D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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. 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 0.000077020 0.000114653 -0.000124537 2 15 -0.000240030 -0.000003971 -0.000005604 3 15 0.000243172 -0.000014053 0.000010896 4 17 0.000029742 0.000000165 0.000016491 5 17 0.000072191 0.000019730 -0.000008324 6 17 0.000045273 -0.000012220 0.000014134 7 17 -0.000045469 -0.000012007 0.000012573 8 17 -0.000029803 -0.000015048 0.000000192 9 17 -0.000073636 0.000015494 -0.000017041 10 6 -0.000034194 0.000139513 -0.000127657 11 8 0.000012684 -0.000134350 0.000131557 12 6 0.000044540 0.000030930 0.000182285 13 8 -0.000020820 -0.000098606 -0.000136590 14 6 -0.000031559 -0.000185638 -0.000034756 15 8 0.000010655 0.000137859 0.000101682 16 6 -0.000122764 -0.000092794 0.000096079 17 8 0.000062997 0.000110346 -0.000111382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243172 RMS 0.000092395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187939 RMS 0.000062310 Search for a local minimum. Step number 7 out of a maximum of 91 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 2 3 4 5 6 7 DE= -3.45D-06 DEPred=-3.49D-06 R= 9.90D-01 SS= 1.41D+00 RLast= 7.72D-03 DXNew= 1.4270D+00 2.3149D-02 Trust test= 9.90D-01 RLast= 7.72D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.02285 0.02984 0.03096 Eigenvalues --- 0.03511 0.04120 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04441 0.04907 0.05569 0.06420 Eigenvalues --- 0.09582 0.10062 0.10130 0.10321 0.10669 Eigenvalues --- 0.11454 0.11466 0.11469 0.11474 0.11474 Eigenvalues --- 0.13661 0.13710 0.13710 0.15950 0.17751 Eigenvalues --- 0.18299 0.21467 0.23206 0.24961 0.24972 Eigenvalues --- 0.24987 0.24991 0.24999 0.25001 0.25011 Eigenvalues --- 0.29627 1.06891 1.08796 1.08834 1.08837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.54217467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09899 -0.06717 -0.05937 0.02755 Iteration 1 RMS(Cart)= 0.00184603 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62158 -0.00009 -0.00019 -0.00075 -0.00094 4.62063 R2 4.62155 -0.00009 -0.00018 -0.00076 -0.00094 4.62061 R3 3.89246 0.00000 -0.00003 0.00019 0.00016 3.89263 R4 3.89358 -0.00001 -0.00004 0.00002 -0.00001 3.89357 R5 3.89362 -0.00001 -0.00004 0.00004 0.00001 3.89363 R6 3.89284 -0.00002 -0.00004 -0.00010 -0.00014 3.89269 R7 4.23554 0.00000 0.00002 0.00019 0.00021 4.23575 R8 4.23338 0.00002 0.00003 0.00021 0.00024 4.23362 R9 4.23536 0.00001 0.00002 0.00020 0.00022 4.23558 R10 4.23564 0.00001 0.00002 0.00020 0.00023 4.23586 R11 4.23524 0.00000 0.00002 0.00018 0.00019 4.23544 R12 4.23340 0.00002 0.00003 0.00021 0.00024 4.23364 R13 2.21749 -0.00019 -0.00007 -0.00018 -0.00026 2.21723 R14 2.21615 -0.00017 -0.00007 -0.00015 -0.00022 2.21593 R15 2.21626 -0.00017 -0.00007 -0.00015 -0.00023 2.21603 R16 2.21532 -0.00016 -0.00007 -0.00013 -0.00020 2.21513 A1 1.54843 0.00001 -0.00004 -0.00033 -0.00038 1.54805 A2 1.57147 -0.00003 -0.00002 -0.00010 -0.00012 1.57135 A3 1.57049 0.00003 0.00003 0.00018 0.00021 1.57070 A4 1.59307 0.00006 0.00001 0.00051 0.00052 1.59359 A5 1.54845 -0.00004 0.00000 -0.00046 -0.00046 1.54799 A6 1.57274 0.00002 0.00002 0.00010 0.00012 1.57286 A7 1.56919 -0.00002 -0.00002 -0.00009 -0.00011 1.56908 A8 1.59324 -0.00003 0.00003 0.00029 0.00031 1.59355 A9 1.57834 0.00003 0.00001 0.00083 0.00085 1.57919 A10 1.57889 0.00004 0.00002 0.00093 0.00095 1.57984 A11 1.56250 -0.00003 -0.00002 -0.00092 -0.00094 1.56156 A12 1.56345 -0.00003 -0.00002 -0.00085 -0.00086 1.56259 A13 2.04667 0.00003 0.00008 -0.00034 -0.00026 2.04641 A14 2.09909 0.00015 0.00011 0.00094 0.00105 2.10014 A15 2.04760 0.00006 0.00005 0.00008 0.00013 2.04773 A16 1.73652 -0.00011 -0.00009 -0.00022 -0.00032 1.73620 A17 1.72977 -0.00005 -0.00005 -0.00008 -0.00013 1.72964 A18 1.73705 -0.00014 -0.00016 -0.00058 -0.00073 1.73631 A19 2.04369 0.00006 0.00006 0.00008 0.00015 2.04384 A20 2.05078 0.00003 0.00007 -0.00033 -0.00026 2.05052 A21 2.09888 0.00015 0.00010 0.00094 0.00103 2.09991 A22 1.72982 -0.00005 -0.00005 -0.00013 -0.00018 1.72965 A23 1.73654 -0.00014 -0.00014 -0.00049 -0.00063 1.73591 A24 1.73699 -0.00012 -0.00010 -0.00028 -0.00038 1.73661 A25 3.14171 -0.00003 0.00006 0.00036 0.00042 3.14213 A26 3.14124 0.00005 -0.00010 0.00086 0.00076 3.14200 A27 3.14145 0.00002 -0.00002 0.00095 0.00093 3.14238 A28 3.14030 0.00014 -0.00025 0.00264 0.00239 3.14269 A29 3.14232 0.00000 0.00002 -0.00001 0.00002 3.14234 A30 3.16007 -0.00004 0.00027 -0.00045 -0.00018 3.15989 A31 3.15981 -0.00004 0.00026 -0.00048 -0.00022 3.15958 A32 3.14259 0.00000 0.00001 -0.00003 -0.00002 3.14257 D1 -1.02488 0.00000 0.00004 0.00020 0.00025 -1.02464 D2 -3.13746 0.00000 0.00000 -0.00002 -0.00002 -3.13748 D3 1.03143 0.00000 0.00009 -0.00014 -0.00005 1.03138 D4 -2.60321 -0.00003 0.00003 -0.00063 -0.00060 -2.60382 D5 1.56739 -0.00003 -0.00001 -0.00086 -0.00087 1.56652 D6 -0.54690 -0.00003 0.00007 -0.00097 -0.00090 -0.54780 D7 0.55402 0.00003 0.00006 0.00114 0.00119 0.55521 D8 -1.55856 0.00003 0.00002 0.00091 0.00093 -1.55764 D9 2.61032 0.00004 0.00010 0.00079 0.00090 2.61122 D10 2.11746 0.00000 0.00004 0.00029 0.00034 2.11780 D11 0.00488 0.00000 0.00001 0.00006 0.00007 0.00495 D12 -2.10942 0.00001 0.00009 -0.00005 0.00004 -2.10938 D13 -0.02427 0.00000 0.00015 0.00070 0.00085 -0.02342 D14 -2.06142 0.00001 0.00012 0.00142 0.00155 -2.05987 D15 2.09322 0.00001 0.00010 0.00112 0.00123 2.09444 D16 -2.14547 -0.00001 0.00010 0.00029 0.00039 -2.14508 D17 2.10057 0.00000 0.00008 0.00102 0.00109 2.10166 D18 -0.02798 0.00000 0.00006 0.00072 0.00077 -0.02721 D19 2.01263 -0.00001 0.00018 0.00002 0.00020 2.01282 D20 -0.02452 0.00000 0.00015 0.00075 0.00090 -0.02363 D21 -2.15308 0.00000 0.00013 0.00045 0.00058 -2.15250 D22 1.00038 0.00001 0.00011 0.00050 0.00061 1.00100 D23 -1.05617 0.00000 0.00007 0.00089 0.00096 -1.05521 D24 3.10985 0.00000 0.00005 0.00074 0.00079 3.11064 D25 2.57869 0.00004 0.00012 0.00133 0.00145 2.58014 D26 0.52213 0.00003 0.00008 0.00172 0.00180 0.52394 D27 -1.59503 0.00003 0.00006 0.00157 0.00163 -1.59340 D28 -0.57854 -0.00003 0.00009 -0.00044 -0.00035 -0.57889 D29 -2.63509 -0.00003 0.00005 -0.00004 0.00000 -2.63509 D30 1.53092 -0.00003 0.00003 -0.00020 -0.00017 1.53076 D31 -2.14196 0.00000 0.00011 0.00041 0.00052 -2.14144 D32 2.08468 0.00000 0.00006 0.00081 0.00087 2.08554 D33 -0.03249 0.00000 0.00005 0.00065 0.00070 -0.03179 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005076 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-9.039740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000313 -0.025045 0.028054 2 15 0 2.444512 -0.003826 -0.004512 3 15 0 -2.444333 0.029130 -0.021521 4 17 0 3.448875 -0.455090 -1.956885 5 17 0 3.605668 -1.375327 1.333326 6 17 0 3.463182 1.933301 0.478801 7 17 0 -3.434712 -0.363370 -1.993706 8 17 0 -3.446897 1.964753 0.499666 9 17 0 -3.632761 -1.362551 1.270765 10 6 0 0.014541 1.440486 -1.419405 11 8 0 0.022374 2.275728 -2.243397 12 6 0 0.005783 1.410410 1.506102 13 8 0 0.008932 2.215520 2.358643 14 6 0 -0.006776 -1.486075 -1.424761 15 8 0 -0.009918 -2.328925 -2.240085 16 6 0 -0.015268 -1.489385 1.476768 17 8 0 -0.022487 -2.322062 2.301774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445134 0.000000 3 P 2.445123 4.888986 0.000000 4 Cl 4.002726 2.241461 6.221736 0.000000 5 Cl 4.065721 2.240336 6.356935 3.420075 0.000000 6 Cl 4.004258 2.241370 6.226951 3.411332 3.420165 7 Cl 3.999635 6.217029 2.241522 6.884297 7.852398 8 Cl 4.007575 6.232031 2.241296 7.709861 7.847916 9 Cl 4.065456 6.356549 2.240344 7.835227 7.238710 10 C 2.059889 3.161127 3.161024 3.959387 5.329402 11 O 3.233197 4.009455 4.008563 4.390941 6.242046 12 C 2.060386 3.198346 3.200724 5.227548 4.555145 13 O 3.232934 4.054880 4.057585 6.131000 5.184782 14 C 2.060418 3.197340 3.194779 3.645217 4.546323 15 O 3.233019 4.053159 4.050780 3.943946 5.172144 16 C 2.059924 3.232893 3.232819 4.985983 3.625570 17 O 3.232118 4.096250 4.097700 5.802768 3.872687 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.679123 0.000000 8 Cl 6.910182 3.411336 0.000000 9 Cl 7.863984 3.419702 3.420540 0.000000 10 C 3.967263 3.934599 3.992399 5.328870 0.000000 11 O 4.400770 4.356447 4.433616 6.240707 1.173308 12 C 3.644499 5.218425 3.638847 4.580796 2.925675 13 O 3.942752 6.119829 3.932103 5.219962 3.856729 14 C 5.230324 3.651700 5.238900 4.519832 2.926644 15 O 6.133623 3.956428 6.144488 5.136626 3.857794 16 C 4.980997 5.000470 4.966073 3.625573 4.119813 17 O 5.794932 5.825024 5.775029 3.875270 5.292005 11 12 13 14 15 11 O 0.000000 12 C 3.848090 0.000000 13 O 4.602454 1.172621 0.000000 14 C 3.849958 4.120648 5.293034 0.000000 15 O 4.604767 5.293089 6.465341 1.172672 0.000000 16 C 5.293120 2.900020 3.808493 2.901543 3.810492 17 O 6.465313 3.816444 4.538048 3.819186 4.541881 16 17 16 C 0.000000 17 O 1.172194 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 0.000022 0.056976 0.003279 2 15 0 -2.444473 0.001230 -0.000863 3 15 0 2.444513 0.001405 0.001058 4 17 0 -3.444345 -1.043114 -1.713681 5 17 0 -3.619565 1.908645 0.004845 6 17 0 -3.452365 -1.058532 1.697606 7 17 0 3.439783 -1.084335 -1.688625 8 17 0 3.457644 -1.016138 1.721982 9 17 0 3.618979 1.908687 -0.044218 10 6 0 0.000164 -2.002845 -0.013383 11 8 0 0.000874 -3.176120 -0.022200 12 6 0 -0.002348 0.057602 2.063664 13 8 0 -0.003498 0.074361 3.236165 14 6 0 0.002499 0.092279 -2.056835 15 8 0 0.003256 0.128521 -3.228946 16 6 0 -0.000015 2.116818 0.021671 17 8 0 -0.001326 3.288957 0.033003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991379 0.1332443 0.1331317 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 996.0079978799 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030418 A.U. after 13 cycles Convg = 0.5598D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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. 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 -0.000063165 -0.000035731 0.000043500 2 15 -0.000077061 -0.000007067 -0.000018901 3 15 0.000072961 0.000011664 -0.000003371 4 17 0.000013705 0.000003027 0.000021762 5 17 0.000021536 0.000006001 -0.000008082 6 17 0.000012850 -0.000006587 0.000003714 7 17 -0.000016790 -0.000005147 0.000010298 8 17 -0.000011972 -0.000016940 -0.000001877 9 17 -0.000018617 0.000010748 -0.000002519 10 6 -0.000015900 -0.000030704 0.000029096 11 8 0.000017543 0.000031159 -0.000029558 12 6 -0.000004007 0.000009234 -0.000075848 13 8 0.000008213 0.000014196 0.000053816 14 6 0.000056543 0.000075775 -0.000008498 15 8 -0.000031757 -0.000053126 -0.000013779 16 6 0.000084730 0.000023537 -0.000031008 17 8 -0.000048810 -0.000030038 0.000031255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084730 RMS 0.000034571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107597 RMS 0.000025529 Search for a local minimum. Step number 8 out of a maximum of 91 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 2 3 4 5 6 7 8 DE= -8.08D-07 DEPred=-9.04D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 6.47D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.02195 0.02970 0.03084 Eigenvalues --- 0.03511 0.04002 0.04440 0.04440 0.04440 Eigenvalues --- 0.04441 0.04467 0.04732 0.06420 0.08319 Eigenvalues --- 0.09095 0.09826 0.10130 0.10243 0.10548 Eigenvalues --- 0.11448 0.11466 0.11471 0.11474 0.11474 Eigenvalues --- 0.13661 0.13710 0.13710 0.15826 0.17715 Eigenvalues --- 0.18746 0.19858 0.21847 0.24960 0.24984 Eigenvalues --- 0.24989 0.24996 0.24999 0.25010 0.25176 Eigenvalues --- 0.29224 1.08768 1.08831 1.08834 1.16467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.39208316D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81205 0.34379 -0.08015 -0.13077 0.05508 Iteration 1 RMS(Cart)= 0.00067115 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62063 -0.00003 -0.00016 -0.00025 -0.00041 4.62023 R2 4.62061 -0.00003 -0.00016 -0.00022 -0.00038 4.62023 R3 3.89263 0.00000 -0.00009 0.00016 0.00007 3.89270 R4 3.89357 0.00000 -0.00007 0.00011 0.00005 3.89361 R5 3.89363 0.00000 -0.00007 0.00011 0.00004 3.89367 R6 3.89269 0.00000 -0.00005 0.00010 0.00006 3.89275 R7 4.23575 -0.00001 -0.00001 -0.00004 -0.00005 4.23570 R8 4.23362 0.00000 0.00001 0.00011 0.00011 4.23373 R9 4.23558 0.00000 -0.00001 0.00009 0.00008 4.23566 R10 4.23586 0.00000 0.00000 0.00007 0.00007 4.23593 R11 4.23544 -0.00001 -0.00001 -0.00001 -0.00002 4.23542 R12 4.23364 0.00000 0.00000 0.00010 0.00010 4.23374 R13 2.21723 0.00004 -0.00009 0.00009 0.00000 2.21723 R14 2.21593 0.00005 -0.00010 0.00010 0.00000 2.21594 R15 2.21603 0.00005 -0.00010 0.00010 0.00000 2.21603 R16 2.21513 0.00004 -0.00010 0.00010 0.00000 2.21513 A1 1.54805 -0.00002 0.00001 -0.00008 -0.00006 1.54799 A2 1.57135 -0.00002 -0.00002 -0.00007 -0.00010 1.57125 A3 1.57070 -0.00001 0.00000 0.00002 0.00002 1.57071 A4 1.59359 -0.00002 -0.00005 0.00002 -0.00004 1.59356 A5 1.54799 0.00002 0.00006 0.00002 0.00009 1.54808 A6 1.57286 0.00001 0.00001 0.00003 0.00004 1.57290 A7 1.56908 0.00002 -0.00001 0.00005 0.00004 1.56912 A8 1.59355 0.00001 -0.00002 0.00004 0.00001 1.59357 A9 1.57919 -0.00001 -0.00015 0.00016 0.00001 1.57920 A10 1.57984 -0.00001 -0.00016 0.00018 0.00002 1.57986 A11 1.56156 0.00001 0.00016 -0.00016 0.00000 1.56156 A12 1.56259 0.00001 0.00014 -0.00018 -0.00003 1.56256 A13 2.04641 0.00004 0.00019 0.00003 0.00022 2.04663 A14 2.10014 0.00004 0.00000 0.00025 0.00024 2.10038 A15 2.04773 0.00001 0.00007 0.00002 0.00009 2.04782 A16 1.73620 -0.00005 -0.00011 -0.00015 -0.00025 1.73595 A17 1.72964 -0.00003 -0.00007 -0.00008 -0.00014 1.72950 A18 1.73631 -0.00004 -0.00015 -0.00015 -0.00031 1.73601 A19 2.04384 0.00003 0.00009 0.00010 0.00019 2.04402 A20 2.05052 0.00003 0.00018 -0.00004 0.00015 2.05067 A21 2.09991 0.00003 -0.00002 0.00023 0.00021 2.10012 A22 1.72965 -0.00003 -0.00006 -0.00007 -0.00013 1.72952 A23 1.73591 -0.00004 -0.00014 -0.00014 -0.00028 1.73563 A24 1.73661 -0.00004 -0.00012 -0.00017 -0.00029 1.73632 A25 3.14213 -0.00004 -0.00030 -0.00018 -0.00048 3.14165 A26 3.14200 -0.00002 -0.00030 0.00019 -0.00011 3.14189 A27 3.14238 -0.00007 -0.00036 -0.00059 -0.00095 3.14144 A28 3.14269 -0.00011 -0.00080 -0.00055 -0.00136 3.14133 A29 3.14234 0.00000 0.00004 -0.00002 0.00002 3.14235 A30 3.15989 0.00005 0.00060 -0.00010 0.00050 3.16039 A31 3.15958 0.00005 0.00059 -0.00006 0.00053 3.16011 A32 3.14257 0.00000 0.00002 -0.00001 0.00001 3.14258 D1 -1.02464 0.00000 0.00003 0.00006 0.00009 -1.02454 D2 -3.13748 0.00000 0.00001 0.00002 0.00003 -3.13746 D3 1.03138 0.00000 0.00017 -0.00001 0.00016 1.03154 D4 -2.60382 0.00001 0.00018 -0.00010 0.00008 -2.60373 D5 1.56652 0.00001 0.00016 -0.00014 0.00001 1.56654 D6 -0.54780 0.00001 0.00032 -0.00017 0.00015 -0.54765 D7 0.55521 -0.00001 -0.00012 0.00024 0.00012 0.55533 D8 -1.55764 -0.00001 -0.00015 0.00020 0.00005 -1.55759 D9 2.61122 -0.00001 0.00001 0.00017 0.00019 2.61141 D10 2.11780 0.00000 0.00002 0.00007 0.00009 2.11788 D11 0.00495 0.00000 0.00000 0.00002 0.00002 0.00497 D12 -2.10938 0.00000 0.00016 0.00000 0.00016 -2.10922 D13 -0.02342 0.00000 0.00012 0.00073 0.00085 -0.02257 D14 -2.05987 0.00000 -0.00006 0.00080 0.00074 -2.05913 D15 2.09444 0.00000 -0.00004 0.00089 0.00086 2.09530 D16 -2.14508 0.00000 0.00011 0.00065 0.00076 -2.14432 D17 2.10166 0.00000 -0.00007 0.00072 0.00065 2.10231 D18 -0.02721 0.00000 -0.00005 0.00081 0.00077 -0.02645 D19 2.01282 0.00001 0.00029 0.00064 0.00092 2.01375 D20 -0.02363 0.00000 0.00011 0.00071 0.00081 -0.02281 D21 -2.15250 0.00001 0.00013 0.00080 0.00093 -2.15157 D22 1.00100 0.00000 0.00009 0.00067 0.00076 1.00176 D23 -1.05521 0.00000 -0.00006 0.00072 0.00065 -1.05456 D24 3.11064 0.00000 -0.00006 0.00079 0.00073 3.11137 D25 2.58014 -0.00001 -0.00006 0.00083 0.00077 2.58091 D26 0.52394 -0.00001 -0.00021 0.00088 0.00066 0.52460 D27 -1.59340 -0.00001 -0.00021 0.00094 0.00074 -1.59266 D28 -0.57889 0.00001 0.00024 0.00050 0.00074 -0.57815 D29 -2.63509 0.00001 0.00009 0.00054 0.00063 -2.63446 D30 1.53076 0.00001 0.00010 0.00061 0.00071 1.53146 D31 -2.14144 0.00001 0.00010 0.00067 0.00077 -2.14067 D32 2.08554 0.00000 -0.00005 0.00071 0.00066 2.08621 D33 -0.03179 0.00000 -0.00005 0.00078 0.00074 -0.03106 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002677 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-2.281774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000244 -0.025027 0.027943 2 15 0 2.444364 -0.003628 -0.004597 3 15 0 -2.444069 0.029032 -0.021506 4 17 0 3.449203 -0.454406 -1.956809 5 17 0 3.606102 -1.375034 1.332932 6 17 0 3.463093 1.933399 0.479194 7 17 0 -3.434956 -0.364787 -1.993215 8 17 0 -3.446962 1.964764 0.498601 9 17 0 -3.632802 -1.361709 1.271606 10 6 0 0.014649 1.440659 -1.419416 11 8 0 0.023064 2.275978 -2.243319 12 6 0 0.005935 1.410299 1.506150 13 8 0 0.009264 2.214997 2.359082 14 6 0 -0.006625 -1.485979 -1.424983 15 8 0 -0.010837 -2.329088 -2.240036 16 6 0 -0.015030 -1.489529 1.476537 17 8 0 -0.023745 -2.322269 2.301465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444918 0.000000 3 P 2.444923 4.888571 0.000000 4 Cl 4.002785 2.241436 6.221717 0.000000 5 Cl 4.065863 2.240395 6.356923 3.419732 0.000000 6 Cl 4.004218 2.241414 6.226707 3.411145 3.419802 7 Cl 3.999720 6.217028 2.241558 6.884838 7.852410 8 Cl 4.007575 6.231813 2.241287 7.709638 7.848316 9 Cl 4.065574 6.356494 2.240398 7.835857 7.239176 10 C 2.059928 3.160885 3.161034 3.959321 5.329360 11 O 3.233233 4.008887 4.008986 4.390388 6.241604 12 C 2.060411 3.198043 3.200648 5.227361 4.555138 13 O 3.232956 4.054502 4.057645 6.130726 5.184453 14 C 2.060441 3.197219 3.194705 3.645508 4.546449 15 O 3.233039 4.053759 4.050089 3.945444 5.172868 16 C 2.059954 3.232688 3.232706 4.986005 3.625786 17 O 3.232148 4.097021 4.096679 5.803721 3.874416 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.679684 0.000000 8 Cl 6.910154 3.411172 0.000000 9 Cl 7.863675 3.419364 3.420160 0.000000 10 C 3.967276 3.935562 3.992020 5.329049 0.000000 11 O 4.400368 4.358221 4.433516 6.241220 1.173306 12 C 3.644204 5.218832 3.639380 4.580332 2.925736 13 O 3.942362 6.120492 3.933129 5.219203 3.857029 14 C 5.230390 3.651494 5.238676 4.520641 2.926721 15 O 6.134427 3.955249 6.143636 5.136738 3.858116 16 C 4.980810 5.000011 4.966554 3.625826 4.119881 17 O 5.795638 5.823433 5.774719 3.874090 5.292075 11 12 13 14 15 11 O 0.000000 12 C 3.848144 0.000000 13 O 4.602826 1.172623 0.000000 14 C 3.850049 4.120695 5.293074 0.000000 15 O 4.605193 5.293128 6.465370 1.172673 0.000000 16 C 5.293186 2.900054 3.808279 2.901534 3.810222 17 O 6.465380 3.816473 4.537752 3.819174 4.541524 16 17 16 C 0.000000 17 O 1.172194 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 -0.000019 0.056904 0.003203 2 15 0 -2.444301 0.001347 -0.001007 3 15 0 2.444269 0.001206 0.001188 4 17 0 -3.444632 -1.042896 -1.713586 5 17 0 -3.619743 1.908617 0.004690 6 17 0 -3.452528 -1.058103 1.697516 7 17 0 3.440044 -1.083160 -1.689127 8 17 0 3.457466 -1.017508 1.721369 9 17 0 3.619279 1.908253 -0.042501 10 6 0 -0.000165 -2.002956 -0.013541 11 8 0 -0.000179 -3.176228 -0.022388 12 6 0 -0.002646 0.057472 2.063612 13 8 0 -0.004075 0.074648 3.236108 14 6 0 0.002554 0.092335 -2.056932 15 8 0 0.004479 0.129108 -3.229027 16 6 0 0.000023 2.116775 0.021658 17 8 0 0.000351 3.288914 0.033036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991602 0.1332391 0.1331283 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 996.0051551676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030624 A.U. after 11 cycles Convg = 0.6126D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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. 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 0.000050910 -0.000013159 0.000020429 2 15 0.000004982 -0.000000665 -0.000007018 3 15 -0.000000756 -0.000002879 -0.000003822 4 17 0.000001474 0.000000709 0.000006460 5 17 -0.000000420 -0.000000642 -0.000003938 6 17 -0.000001165 -0.000000874 0.000000933 7 17 -0.000002306 -0.000001504 0.000004358 8 17 0.000002193 -0.000003120 -0.000001123 9 17 -0.000000692 0.000006300 0.000002398 10 6 -0.000013696 -0.000029588 0.000029600 11 8 0.000005663 0.000025303 -0.000025098 12 6 -0.000026272 -0.000013317 -0.000044525 13 8 0.000010035 0.000019617 0.000032210 14 6 -0.000028713 0.000045153 0.000012385 15 8 0.000013990 -0.000031618 -0.000018691 16 6 -0.000028627 0.000023796 -0.000027639 17 8 0.000013399 -0.000023511 0.000023083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050910 RMS 0.000019313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036919 RMS 0.000011552 Search for a local minimum. Step number 9 out of a maximum of 91 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 2 3 4 5 6 7 8 9 DE= -2.06D-07 DEPred=-2.28D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 4.09D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.02348 0.02940 0.03103 Eigenvalues --- 0.03510 0.03850 0.04439 0.04440 0.04440 Eigenvalues --- 0.04441 0.04457 0.05805 0.06419 0.08943 Eigenvalues --- 0.09475 0.09995 0.10131 0.10363 0.10522 Eigenvalues --- 0.11425 0.11467 0.11469 0.11474 0.11474 Eigenvalues --- 0.13666 0.13710 0.13710 0.15908 0.17601 Eigenvalues --- 0.18664 0.18958 0.21894 0.24966 0.24988 Eigenvalues --- 0.24990 0.24998 0.25003 0.25026 0.26326 Eigenvalues --- 0.30239 1.08779 1.08830 1.08834 1.17775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.22881607D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95111 0.05535 -0.01310 0.00639 0.00026 Iteration 1 RMS(Cart)= 0.00055155 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62023 0.00000 0.00002 -0.00008 -0.00007 4.62016 R2 4.62023 0.00000 0.00001 -0.00010 -0.00009 4.62015 R3 3.89270 -0.00001 0.00000 0.00000 -0.00001 3.89269 R4 3.89361 0.00000 0.00000 0.00000 -0.00001 3.89361 R5 3.89367 -0.00001 0.00000 -0.00001 -0.00001 3.89366 R6 3.89275 0.00000 0.00000 0.00000 0.00000 3.89275 R7 4.23570 -0.00001 0.00000 -0.00005 -0.00005 4.23565 R8 4.23373 0.00000 0.00000 0.00001 0.00001 4.23374 R9 4.23566 0.00000 0.00000 0.00001 0.00001 4.23567 R10 4.23593 0.00000 0.00000 0.00000 0.00000 4.23593 R11 4.23542 0.00000 0.00000 -0.00004 -0.00003 4.23538 R12 4.23374 0.00000 0.00000 0.00001 0.00000 4.23374 R13 2.21723 0.00004 0.00000 0.00002 0.00002 2.21724 R14 2.21594 0.00004 0.00000 0.00002 0.00002 2.21596 R15 2.21603 0.00004 0.00000 0.00002 0.00002 2.21605 R16 2.21513 0.00003 0.00000 0.00002 0.00002 2.21514 A1 1.54799 0.00001 0.00001 0.00000 0.00001 1.54799 A2 1.57125 0.00002 0.00000 0.00003 0.00004 1.57128 A3 1.57071 0.00002 0.00000 0.00008 0.00007 1.57079 A4 1.59356 0.00001 0.00000 0.00003 0.00003 1.59359 A5 1.54808 -0.00001 -0.00001 0.00000 0.00000 1.54808 A6 1.57290 -0.00002 0.00000 -0.00009 -0.00009 1.57281 A7 1.56912 -0.00001 0.00000 -0.00002 -0.00002 1.56909 A8 1.59357 -0.00002 0.00000 -0.00003 -0.00004 1.59353 A9 1.57920 0.00000 0.00000 -0.00003 -0.00003 1.57917 A10 1.57986 0.00000 0.00000 -0.00004 -0.00004 1.57982 A11 1.56156 0.00001 0.00000 0.00005 0.00005 1.56162 A12 1.56256 0.00000 0.00000 0.00002 0.00002 1.56258 A13 2.04663 0.00001 -0.00001 0.00010 0.00009 2.04671 A14 2.10038 0.00000 -0.00001 0.00008 0.00007 2.10045 A15 2.04782 0.00000 0.00000 0.00001 0.00001 2.04783 A16 1.73595 -0.00001 0.00001 -0.00011 -0.00010 1.73585 A17 1.72950 0.00000 0.00001 -0.00004 -0.00003 1.72947 A18 1.73601 0.00000 0.00001 -0.00010 -0.00009 1.73592 A19 2.04402 0.00001 -0.00001 0.00011 0.00010 2.04413 A20 2.05067 0.00000 -0.00001 0.00000 -0.00001 2.05066 A21 2.10012 0.00000 -0.00001 0.00009 0.00008 2.10020 A22 1.72952 0.00000 0.00000 -0.00004 -0.00003 1.72949 A23 1.73563 -0.00001 0.00001 -0.00009 -0.00007 1.73555 A24 1.73632 0.00000 0.00001 -0.00013 -0.00012 1.73620 A25 3.14165 -0.00001 -0.00001 -0.00017 -0.00018 3.14147 A26 3.14189 -0.00002 0.00002 -0.00051 -0.00049 3.14140 A27 3.14144 0.00003 0.00004 0.00048 0.00052 3.14196 A28 3.14133 0.00003 0.00010 0.00013 0.00023 3.14156 A29 3.14235 0.00000 0.00000 0.00001 0.00001 3.14236 A30 3.16039 0.00001 -0.00003 0.00043 0.00040 3.16079 A31 3.16011 0.00001 -0.00003 0.00044 0.00041 3.16052 A32 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -1.02454 0.00000 0.00000 0.00002 0.00002 -1.02452 D2 -3.13746 0.00000 0.00000 0.00001 0.00001 -3.13744 D3 1.03154 0.00000 -0.00001 0.00007 0.00006 1.03160 D4 -2.60373 0.00000 0.00000 0.00006 0.00005 -2.60368 D5 1.56654 0.00001 0.00000 0.00005 0.00005 1.56658 D6 -0.54765 0.00001 -0.00001 0.00010 0.00010 -0.54756 D7 0.55533 -0.00001 0.00000 -0.00002 -0.00002 0.55530 D8 -1.55759 0.00000 0.00000 -0.00003 -0.00003 -1.55762 D9 2.61141 0.00000 -0.00001 0.00003 0.00002 2.61143 D10 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 D11 0.00497 0.00000 0.00000 -0.00001 -0.00001 0.00496 D12 -2.10922 0.00000 -0.00001 0.00005 0.00004 -2.10918 D13 -0.02257 0.00000 -0.00004 0.00081 0.00077 -0.02180 D14 -2.05913 0.00000 -0.00003 0.00077 0.00074 -2.05839 D15 2.09530 0.00000 -0.00004 0.00092 0.00088 2.09619 D16 -2.14432 0.00000 -0.00003 0.00077 0.00074 -2.14357 D17 2.10231 0.00000 -0.00003 0.00074 0.00071 2.10302 D18 -0.02645 0.00000 -0.00003 0.00089 0.00085 -0.02559 D19 2.01375 0.00000 -0.00004 0.00085 0.00082 2.01456 D20 -0.02281 0.00000 -0.00004 0.00082 0.00078 -0.02203 D21 -2.15157 0.00001 -0.00004 0.00097 0.00093 -2.15064 D22 1.00176 0.00000 -0.00003 0.00079 0.00076 1.00252 D23 -1.05456 0.00000 -0.00003 0.00075 0.00072 -1.05383 D24 3.11137 0.00000 -0.00003 0.00086 0.00083 3.11220 D25 2.58091 0.00000 -0.00003 0.00076 0.00073 2.58164 D26 0.52460 0.00000 -0.00003 0.00072 0.00069 0.52529 D27 -1.59266 0.00000 -0.00003 0.00083 0.00080 -1.59186 D28 -0.57815 0.00000 -0.00003 0.00083 0.00080 -0.57735 D29 -2.63446 0.00000 -0.00003 0.00079 0.00076 -2.63370 D30 1.53146 0.00001 -0.00003 0.00090 0.00087 1.53233 D31 -2.14067 0.00000 -0.00003 0.00081 0.00078 -2.13989 D32 2.08621 0.00000 -0.00003 0.00077 0.00074 2.08695 D33 -0.03106 0.00000 -0.00003 0.00088 0.00085 -0.03021 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002316 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-4.419172D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000296 -0.025047 0.027881 2 15 0 2.444277 -0.003594 -0.004604 3 15 0 -2.444076 0.029051 -0.021512 4 17 0 3.449331 -0.454089 -1.956740 5 17 0 3.606155 -1.375067 1.332740 6 17 0 3.462981 1.933370 0.479518 7 17 0 -3.435256 -0.366012 -1.992822 8 17 0 -3.446872 1.965126 0.497425 9 17 0 -3.632956 -1.360643 1.272595 10 6 0 0.014584 1.440781 -1.419328 11 8 0 0.023201 2.276191 -2.243151 12 6 0 0.005747 1.410179 1.506181 13 8 0 0.009578 2.214571 2.359416 14 6 0 -0.006770 -1.485791 -1.425246 15 8 0 -0.010428 -2.329059 -2.240152 16 6 0 -0.015154 -1.489722 1.476298 17 8 0 -0.023644 -2.322573 2.301131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444883 0.000000 3 P 2.444877 4.888491 0.000000 4 Cl 4.002840 2.241409 6.221799 0.000000 5 Cl 4.065920 2.240399 6.356952 3.419571 0.000000 6 Cl 4.004205 2.241420 6.226619 3.411085 3.419685 7 Cl 3.999805 6.217175 2.241556 6.885245 7.852326 8 Cl 4.007511 6.231655 2.241269 7.709290 7.848556 9 Cl 4.065630 6.356538 2.240401 7.836404 7.239376 10 C 2.059924 3.160865 3.160993 3.959398 5.329377 11 O 3.233239 4.008756 4.009086 4.390311 6.241494 12 C 2.060408 3.198070 3.200468 5.227388 4.555284 13 O 3.232961 4.054207 4.057799 6.130484 5.184103 14 C 2.060435 3.197306 3.194632 3.645755 4.546645 15 O 3.233040 4.053522 4.050394 3.945347 5.172555 16 C 2.059953 3.232715 3.232610 4.986074 3.625967 17 O 3.232157 4.096915 4.096742 5.803641 3.874402 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.680188 0.000000 8 Cl 6.909949 3.411110 0.000000 9 Cl 7.863321 3.419257 3.419979 0.000000 10 C 3.967330 3.936342 3.991310 5.329068 0.000000 11 O 4.400289 4.359452 4.432711 6.241355 1.173315 12 C 3.644205 5.219040 3.639524 4.579539 2.925683 13 O 3.941964 6.121132 3.933991 5.218370 3.857160 14 C 5.230484 3.651104 5.238301 4.521419 2.926655 15 O 6.134287 3.955271 6.143574 5.138087 3.858246 16 C 4.980819 4.999461 4.966977 3.625831 4.119877 17 O 5.795505 5.822822 5.775484 3.874317 5.292080 11 12 13 14 15 11 O 0.000000 12 C 3.848087 0.000000 13 O 4.603000 1.172634 0.000000 14 C 3.849984 4.120687 5.293072 0.000000 15 O 4.605373 5.293125 6.465369 1.172683 0.000000 16 C 5.293191 2.900130 3.808188 2.901559 3.810054 17 O 6.465394 3.816575 4.537640 3.819211 4.541307 16 17 16 C 0.000000 17 O 1.172204 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 0.000016 0.056878 0.003167 2 15 0 -2.444232 0.001333 -0.001003 3 15 0 2.444258 0.001184 0.001177 4 17 0 -3.444782 -1.041814 -1.714087 5 17 0 -3.619807 1.908520 0.005902 6 17 0 -3.452437 -1.059072 1.696945 7 17 0 3.440312 -1.080784 -1.690508 8 17 0 3.457363 -1.019845 1.720015 9 17 0 3.619426 1.908199 -0.039685 10 6 0 -0.000124 -2.002966 -0.014868 11 8 0 -0.000344 -3.176242 -0.024445 12 6 0 -0.002475 0.056086 2.063573 13 8 0 -0.004408 0.072838 3.236086 14 6 0 0.002682 0.093517 -2.056941 15 8 0 0.004050 0.131353 -3.229013 16 6 0 0.000137 2.116738 0.022871 17 8 0 0.000242 3.288879 0.034955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991698 0.1332363 0.1331263 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 996.0035957801 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030652 A.U. after 11 cycles Convg = 0.5154D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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. 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 -0.000044632 0.000015874 -0.000010102 2 15 0.000019168 -0.000001697 0.000000325 3 15 -0.000022231 -0.000006713 -0.000003925 4 17 -0.000001498 0.000000734 -0.000002038 5 17 -0.000005774 -0.000003887 -0.000000278 6 17 -0.000004560 0.000002197 -0.000000299 7 17 0.000001350 -0.000000916 0.000000777 8 17 0.000005793 0.000004850 -0.000000530 9 17 0.000004198 0.000001680 0.000005350 10 6 0.000011695 -0.000011871 0.000014395 11 8 -0.000005286 0.000010084 -0.000011284 12 6 0.000035579 -0.000025071 -0.000000198 13 8 -0.000018340 0.000016790 0.000004153 14 6 0.000036656 -0.000000509 0.000022947 15 8 -0.000014712 -0.000002656 -0.000015496 16 6 0.000001837 0.000010843 -0.000012101 17 8 0.000000757 -0.000009732 0.000008302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044632 RMS 0.000013648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041228 RMS 0.000009754 Search for a local minimum. Step number 10 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 DE= -2.75D-08 DEPred=-4.42D-08 R= 6.21D-01 Trust test= 6.21D-01 RLast= 3.77D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00230 0.02388 0.02886 0.03092 Eigenvalues --- 0.03509 0.04003 0.04439 0.04440 0.04440 Eigenvalues --- 0.04441 0.05065 0.06412 0.08804 0.09205 Eigenvalues --- 0.09733 0.10125 0.10198 0.10361 0.10931 Eigenvalues --- 0.11437 0.11467 0.11472 0.11474 0.11484 Eigenvalues --- 0.13665 0.13710 0.13711 0.15994 0.17455 Eigenvalues --- 0.18539 0.20124 0.21889 0.24954 0.24975 Eigenvalues --- 0.24988 0.24998 0.25004 0.25333 0.29066 Eigenvalues --- 0.32092 1.08777 1.08828 1.08835 1.10649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.59186569D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70478 0.35624 -0.04694 -0.02728 0.01320 Iteration 1 RMS(Cart)= 0.00051069 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62016 0.00001 -0.00001 0.00001 0.00000 4.62016 R2 4.62015 0.00001 -0.00001 0.00002 0.00001 4.62016 R3 3.89269 0.00000 0.00001 -0.00004 -0.00003 3.89266 R4 3.89361 0.00000 0.00001 -0.00003 -0.00003 3.89358 R5 3.89366 0.00000 0.00001 -0.00004 -0.00003 3.89363 R6 3.89275 0.00000 0.00000 -0.00003 -0.00003 3.89272 R7 4.23565 0.00000 0.00001 -0.00003 -0.00002 4.23563 R8 4.23374 0.00000 0.00001 -0.00001 0.00000 4.23374 R9 4.23567 0.00000 0.00000 0.00000 0.00000 4.23567 R10 4.23593 0.00000 0.00001 -0.00001 -0.00001 4.23592 R11 4.23538 0.00000 0.00001 -0.00002 -0.00001 4.23537 R12 4.23374 0.00000 0.00001 -0.00001 0.00000 4.23374 R13 2.21724 0.00002 -0.00001 0.00002 0.00001 2.21726 R14 2.21596 0.00001 -0.00001 0.00002 0.00002 2.21597 R15 2.21605 0.00001 -0.00001 0.00002 0.00001 2.21606 R16 2.21514 0.00001 -0.00001 0.00002 0.00001 2.21516 A1 1.54799 0.00000 0.00000 -0.00001 -0.00001 1.54798 A2 1.57128 -0.00001 -0.00002 -0.00001 -0.00003 1.57126 A3 1.57079 -0.00002 -0.00002 0.00000 -0.00002 1.57077 A4 1.59359 -0.00001 -0.00001 0.00000 -0.00001 1.59358 A5 1.54808 0.00001 0.00000 0.00003 0.00003 1.54810 A6 1.57281 0.00001 0.00003 -0.00005 -0.00002 1.57279 A7 1.56909 0.00003 0.00001 0.00006 0.00007 1.56917 A8 1.59353 0.00000 0.00001 -0.00001 0.00000 1.59352 A9 1.57917 0.00000 0.00001 -0.00001 0.00001 1.57917 A10 1.57982 0.00000 0.00002 -0.00002 0.00000 1.57982 A11 1.56162 0.00000 -0.00002 0.00003 0.00001 1.56163 A12 1.56258 0.00000 -0.00001 0.00000 -0.00002 1.56256 A13 2.04671 0.00000 -0.00001 0.00004 0.00003 2.04675 A14 2.10045 -0.00001 0.00000 0.00002 0.00002 2.10047 A15 2.04783 -0.00001 0.00000 -0.00002 -0.00002 2.04781 A16 1.73585 0.00001 0.00001 -0.00004 -0.00003 1.73582 A17 1.72947 0.00000 0.00000 0.00000 0.00000 1.72947 A18 1.73592 0.00002 0.00000 -0.00001 -0.00001 1.73591 A19 2.04413 0.00000 -0.00002 0.00009 0.00007 2.04420 A20 2.05066 -0.00002 0.00001 -0.00008 -0.00006 2.05060 A21 2.10020 -0.00001 -0.00001 0.00003 0.00003 2.10023 A22 1.72949 0.00001 0.00000 0.00000 0.00000 1.72949 A23 1.73555 0.00001 0.00000 0.00000 0.00000 1.73555 A24 1.73620 0.00001 0.00001 -0.00006 -0.00004 1.73616 A25 3.14147 0.00001 -0.00004 0.00015 0.00011 3.14158 A26 3.14140 0.00004 0.00016 0.00018 0.00034 3.14174 A27 3.14196 -0.00003 -0.00023 -0.00002 -0.00024 3.14172 A28 3.14156 0.00000 -0.00008 0.00012 0.00004 3.14160 A29 3.14236 0.00000 0.00000 -0.00002 -0.00002 3.14234 A30 3.16079 -0.00002 -0.00010 0.00010 0.00000 3.16079 A31 3.16052 -0.00002 -0.00010 0.00011 0.00001 3.16053 A32 3.14258 0.00000 0.00000 -0.00002 -0.00002 3.14255 D1 -1.02452 0.00000 0.00000 0.00000 0.00001 -1.02452 D2 -3.13744 0.00000 0.00000 0.00001 0.00000 -3.13744 D3 1.03160 0.00000 -0.00001 0.00002 0.00002 1.03162 D4 -2.60368 0.00000 -0.00001 0.00001 0.00000 -2.60368 D5 1.56658 0.00000 -0.00002 0.00001 0.00000 1.56658 D6 -0.54756 0.00000 -0.00002 0.00003 0.00001 -0.54755 D7 0.55530 0.00000 0.00002 -0.00001 0.00000 0.55531 D8 -1.55762 0.00000 0.00002 -0.00001 0.00000 -1.55761 D9 2.61143 0.00000 0.00001 0.00000 0.00002 2.61144 D10 2.11788 0.00000 0.00001 -0.00002 -0.00001 2.11787 D11 0.00496 0.00000 0.00000 -0.00002 -0.00001 0.00494 D12 -2.10918 0.00000 0.00000 0.00000 0.00000 -2.10918 D13 -0.02180 0.00000 -0.00017 0.00088 0.00071 -0.02109 D14 -2.05839 0.00000 -0.00016 0.00086 0.00070 -2.05769 D15 2.09619 0.00000 -0.00020 0.00104 0.00084 2.09702 D16 -2.14357 0.00000 -0.00016 0.00085 0.00069 -2.14289 D17 2.10302 0.00000 -0.00016 0.00084 0.00067 2.10369 D18 -0.02559 0.00000 -0.00020 0.00101 0.00082 -0.02478 D19 2.01456 0.00000 -0.00017 0.00090 0.00073 2.01529 D20 -0.02203 0.00000 -0.00017 0.00088 0.00071 -0.02132 D21 -2.15064 0.00001 -0.00021 0.00106 0.00085 -2.14979 D22 1.00252 0.00000 -0.00017 0.00088 0.00071 1.00323 D23 -1.05383 0.00000 -0.00017 0.00087 0.00070 -1.05313 D24 3.11220 0.00000 -0.00019 0.00099 0.00080 3.11300 D25 2.58164 0.00000 -0.00016 0.00087 0.00072 2.58236 D26 0.52529 0.00000 -0.00015 0.00086 0.00071 0.52600 D27 -1.59186 0.00000 -0.00018 0.00099 0.00081 -1.59106 D28 -0.57735 0.00000 -0.00019 0.00090 0.00071 -0.57664 D29 -2.63370 0.00000 -0.00018 0.00089 0.00070 -2.63299 D30 1.53233 0.00000 -0.00021 0.00101 0.00080 1.53314 D31 -2.13989 0.00000 -0.00018 0.00090 0.00073 -2.13916 D32 2.08695 0.00000 -0.00017 0.00089 0.00072 2.08767 D33 -0.03021 0.00000 -0.00020 0.00102 0.00082 -0.02939 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-2.667762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000272 -0.025073 0.027836 2 15 0 2.444301 -0.003586 -0.004586 3 15 0 -2.444060 0.029059 -0.021503 4 17 0 3.449470 -0.453856 -1.956702 5 17 0 3.606193 -1.375166 1.332635 6 17 0 3.462935 1.933354 0.479788 7 17 0 -3.435458 -0.367163 -1.992466 8 17 0 -3.446658 1.965529 0.496322 9 17 0 -3.632985 -1.359666 1.273601 10 6 0 0.014651 1.440884 -1.419220 11 8 0 0.023168 2.276370 -2.242978 12 6 0 0.005776 1.409988 1.506275 13 8 0 0.009211 2.214299 2.359599 14 6 0 -0.006646 -1.485663 -1.425426 15 8 0 -0.010531 -2.328857 -2.240418 16 6 0 -0.015127 -1.489907 1.476073 17 8 0 -0.023565 -2.322874 2.300800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444883 0.000000 3 P 2.444884 4.888499 0.000000 4 Cl 4.002870 2.241399 6.221888 0.000000 5 Cl 4.065937 2.240398 6.356972 3.419519 0.000000 6 Cl 4.004186 2.241422 6.226574 3.411076 3.419674 7 Cl 3.999893 6.217348 2.241552 6.885566 7.852211 8 Cl 4.007437 6.231510 2.241264 7.708912 7.848718 9 Cl 4.065670 6.356580 2.240401 7.836869 7.239436 10 C 2.059909 3.160836 3.161031 3.959408 5.329355 11 O 3.233231 4.008801 4.009061 4.390402 6.241538 12 C 2.060393 3.198014 3.200432 5.227347 4.555244 13 O 3.232956 4.054386 4.057519 6.130652 5.184323 14 C 2.060420 3.197261 3.194740 3.645767 4.546616 15 O 3.233032 4.053644 4.050359 3.945596 5.172710 16 C 2.059939 3.232690 3.232600 4.986058 3.625976 17 O 3.232150 4.096860 4.096763 5.803579 3.874357 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.680641 0.000000 8 Cl 6.909688 3.411106 0.000000 9 Cl 7.862964 3.419251 3.419913 0.000000 10 C 3.967294 3.937117 3.990640 5.329129 0.000000 11 O 4.400354 4.360403 4.431713 6.241357 1.173323 12 C 3.644110 5.219343 3.639770 4.578832 2.925671 13 O 3.942186 6.121287 3.934045 5.217107 3.857159 14 C 5.230441 3.650936 5.238084 4.522273 2.926631 15 O 6.134406 3.954725 6.143164 5.139050 3.858231 16 C 4.980785 4.998998 4.967429 3.625859 4.119847 17 O 5.795450 5.822194 5.776166 3.874379 5.292058 11 12 13 14 15 11 O 0.000000 12 C 3.848092 0.000000 13 O 4.603017 1.172643 0.000000 14 C 3.849957 4.120657 5.293051 0.000000 15 O 4.605350 5.293103 6.465355 1.172691 0.000000 16 C 5.293170 2.900128 3.808196 2.901514 3.810008 17 O 6.465380 3.816594 4.537672 3.819157 4.541240 16 17 16 C 0.000000 17 O 1.172211 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 -0.000001 0.056863 0.003119 2 15 0 -2.444249 0.001330 -0.000971 3 15 0 2.444249 0.001191 0.001141 4 17 0 -3.444930 -1.041341 -1.714256 5 17 0 -3.619845 1.908501 0.006486 6 17 0 -3.452360 -1.059509 1.696764 7 17 0 3.440495 -1.079077 -1.691511 8 17 0 3.457187 -1.021524 1.719068 9 17 0 3.619456 1.908225 -0.037644 10 6 0 -0.000176 -2.002961 -0.015472 11 8 0 -0.000292 -3.176242 -0.025382 12 6 0 -0.002472 0.055528 2.063510 13 8 0 -0.003995 0.071973 3.236037 14 6 0 0.002540 0.094053 -2.056964 15 8 0 0.004122 0.132209 -3.229033 16 6 0 0.000110 2.116703 0.023340 17 8 0 0.000159 3.288849 0.035699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991730 0.1332351 0.1331255 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 996.0037417241 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030689 A.U. after 10 cycles Convg = 0.6166D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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. 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 -0.000000665 0.000014049 -0.000008311 2 15 0.000023020 -0.000001138 0.000002079 3 15 -0.000022770 -0.000007075 -0.000004765 4 17 -0.000002372 0.000000649 -0.000004563 5 17 -0.000006785 -0.000004134 0.000000875 6 17 -0.000005076 0.000002129 -0.000000343 7 17 0.000001632 -0.000000360 0.000000397 8 17 0.000006442 0.000007122 -0.000000930 9 17 0.000006003 0.000000279 0.000005512 10 6 -0.000000947 0.000001715 0.000000640 11 8 0.000000053 -0.000000075 -0.000001205 12 6 -0.000002676 -0.000011174 0.000014173 13 8 -0.000000450 0.000006295 -0.000006890 14 6 0.000004481 -0.000014482 0.000008296 15 8 -0.000000224 0.000008351 -0.000004667 16 6 0.000000175 -0.000002476 0.000001378 17 8 0.000000159 0.000000327 -0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023020 RMS 0.000007008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019379 RMS 0.000005987 Search for a local minimum. Step number 11 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 11 DE= -3.76D-08 DEPred=-2.67D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.45D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00230 0.02377 0.02845 0.03060 Eigenvalues --- 0.03509 0.04279 0.04435 0.04440 0.04440 Eigenvalues --- 0.04441 0.06309 0.06405 0.08735 0.09276 Eigenvalues --- 0.09745 0.10125 0.10338 0.10423 0.10833 Eigenvalues --- 0.11460 0.11465 0.11473 0.11475 0.11556 Eigenvalues --- 0.13665 0.13710 0.13711 0.15969 0.17486 Eigenvalues --- 0.18771 0.21828 0.22112 0.24298 0.24981 Eigenvalues --- 0.24988 0.24998 0.25039 0.25392 0.29469 Eigenvalues --- 0.33680 1.08770 1.08825 1.08832 1.17437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.10249765D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.05160 -0.84307 -0.15006 -0.05489 -0.00359 Iteration 1 RMS(Cart)= 0.00241499 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62016 0.00001 -0.00004 0.00005 0.00001 4.62016 R2 4.62016 0.00001 -0.00003 0.00004 0.00002 4.62018 R3 3.89266 0.00000 -0.00003 -0.00004 -0.00007 3.89260 R4 3.89358 0.00000 -0.00003 -0.00004 -0.00007 3.89351 R5 3.89363 0.00000 -0.00003 -0.00005 -0.00008 3.89355 R6 3.89272 0.00000 -0.00003 -0.00005 -0.00007 3.89265 R7 4.23563 0.00000 -0.00003 -0.00002 -0.00005 4.23557 R8 4.23374 0.00000 0.00001 -0.00001 0.00000 4.23374 R9 4.23567 0.00000 0.00001 0.00000 0.00001 4.23569 R10 4.23592 0.00000 0.00000 -0.00003 -0.00003 4.23589 R11 4.23537 0.00000 -0.00002 0.00001 -0.00001 4.23536 R12 4.23374 0.00000 0.00001 0.00000 0.00001 4.23375 R13 2.21726 0.00000 0.00002 0.00003 0.00004 2.21730 R14 2.21597 0.00000 0.00002 0.00003 0.00005 2.21602 R15 2.21606 0.00000 0.00002 0.00002 0.00004 2.21611 R16 2.21516 0.00000 0.00002 0.00003 0.00004 2.21520 A1 1.54798 0.00000 -0.00002 0.00000 -0.00002 1.54796 A2 1.57126 0.00001 -0.00003 0.00001 -0.00002 1.57124 A3 1.57077 -0.00001 -0.00001 0.00001 0.00000 1.57077 A4 1.59358 0.00000 0.00000 0.00000 0.00000 1.59358 A5 1.54810 0.00000 0.00003 0.00002 0.00005 1.54815 A6 1.57279 -0.00001 -0.00004 -0.00018 -0.00022 1.57257 A7 1.56917 0.00001 0.00007 0.00016 0.00024 1.56940 A8 1.59352 0.00000 -0.00001 -0.00002 -0.00003 1.59349 A9 1.57917 0.00000 0.00000 0.00006 0.00006 1.57923 A10 1.57982 0.00000 -0.00001 0.00002 0.00001 1.57984 A11 1.56163 0.00000 0.00002 0.00001 0.00003 1.56166 A12 1.56256 0.00000 -0.00002 -0.00008 -0.00010 1.56246 A13 2.04675 0.00000 0.00006 0.00004 0.00010 2.04685 A14 2.10047 -0.00001 0.00005 0.00003 0.00008 2.10054 A15 2.04781 -0.00001 -0.00001 -0.00008 -0.00009 2.04773 A16 1.73582 0.00001 -0.00007 -0.00003 -0.00010 1.73572 A17 1.72947 0.00001 -0.00002 0.00002 0.00000 1.72947 A18 1.73591 0.00002 -0.00005 0.00002 -0.00002 1.73589 A19 2.04420 0.00000 0.00011 0.00023 0.00033 2.04453 A20 2.05060 -0.00002 -0.00006 -0.00028 -0.00034 2.05025 A21 2.10023 -0.00001 0.00006 0.00006 0.00012 2.10035 A22 1.72949 0.00001 -0.00001 0.00002 0.00001 1.72950 A23 1.73555 0.00001 -0.00004 0.00005 0.00001 1.73556 A24 1.73616 0.00002 -0.00009 -0.00006 -0.00015 1.73601 A25 3.14158 0.00000 0.00005 -0.00016 -0.00011 3.14147 A26 3.14174 0.00000 0.00025 -0.00009 0.00016 3.14190 A27 3.14172 0.00000 -0.00020 0.00000 -0.00019 3.14152 A28 3.14160 0.00000 0.00002 -0.00007 -0.00005 3.14155 A29 3.14234 0.00000 -0.00002 -0.00007 -0.00009 3.14225 A30 3.16079 -0.00002 0.00011 -0.00022 -0.00011 3.16068 A31 3.16053 -0.00002 0.00013 -0.00019 -0.00006 3.16047 A32 3.14255 0.00000 -0.00003 -0.00009 -0.00012 3.14244 D1 -1.02452 0.00000 0.00002 0.00002 0.00004 -1.02448 D2 -3.13744 0.00000 0.00001 0.00000 0.00001 -3.13743 D3 1.03162 0.00000 0.00004 0.00002 0.00006 1.03167 D4 -2.60368 0.00000 0.00001 -0.00004 -0.00002 -2.60370 D5 1.56658 0.00000 0.00000 -0.00005 -0.00005 1.56653 D6 -0.54755 0.00000 0.00004 -0.00004 0.00000 -0.54755 D7 0.55531 0.00000 0.00001 0.00004 0.00005 0.55536 D8 -1.55761 0.00000 0.00000 0.00002 0.00002 -1.55759 D9 2.61144 0.00000 0.00003 0.00004 0.00007 2.61151 D10 2.11787 0.00000 -0.00001 -0.00004 -0.00005 2.11782 D11 0.00494 0.00000 -0.00002 -0.00006 -0.00008 0.00487 D12 -2.10918 0.00000 0.00002 -0.00005 -0.00003 -2.10921 D13 -0.02109 0.00000 0.00096 0.00243 0.00339 -0.01770 D14 -2.05769 0.00000 0.00093 0.00244 0.00338 -2.05432 D15 2.09702 0.00000 0.00112 0.00291 0.00403 2.10105 D16 -2.14289 0.00000 0.00092 0.00234 0.00326 -2.13963 D17 2.10369 0.00000 0.00090 0.00235 0.00325 2.10694 D18 -0.02478 0.00000 0.00108 0.00282 0.00390 -0.02088 D19 2.01529 0.00000 0.00099 0.00244 0.00342 2.01871 D20 -0.02132 0.00000 0.00096 0.00245 0.00341 -0.01791 D21 -2.14979 0.00001 0.00115 0.00291 0.00406 -2.14573 D22 1.00323 0.00000 0.00095 0.00243 0.00338 1.00661 D23 -1.05313 0.00000 0.00093 0.00245 0.00338 -1.04975 D24 3.11300 0.00000 0.00106 0.00278 0.00384 3.11684 D25 2.58236 0.00000 0.00095 0.00249 0.00345 2.58580 D26 0.52600 0.00000 0.00093 0.00251 0.00344 0.52944 D27 -1.59106 0.00000 0.00106 0.00284 0.00390 -1.58716 D28 -0.57664 0.00000 0.00096 0.00242 0.00338 -0.57326 D29 -2.63299 0.00000 0.00094 0.00243 0.00337 -2.62962 D30 1.53314 0.00000 0.00107 0.00276 0.00383 1.53697 D31 -2.13916 0.00000 0.00097 0.00250 0.00347 -2.13569 D32 2.08767 0.00000 0.00095 0.00251 0.00347 2.09113 D33 -0.02939 0.00000 0.00108 0.00284 0.00392 -0.02546 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010492 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-5.916233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000260 -0.025223 0.027642 2 15 0 2.444317 -0.003474 -0.004511 3 15 0 -2.444057 0.029042 -0.021466 4 17 0 3.449933 -0.452625 -1.956622 5 17 0 3.606352 -1.375512 1.332117 6 17 0 3.462535 1.933406 0.481015 7 17 0 -3.436473 -0.372715 -1.990777 8 17 0 -3.445662 1.967445 0.490996 9 17 0 -3.633158 -1.355070 1.278412 10 6 0 0.014706 1.441389 -1.418700 11 8 0 0.023380 2.277220 -2.242139 12 6 0 0.005524 1.409034 1.506812 13 8 0 0.008616 2.212984 2.360515 14 6 0 -0.006333 -1.485124 -1.426255 15 8 0 -0.010275 -2.327921 -2.241689 16 6 0 -0.015119 -1.490835 1.475036 17 8 0 -0.023622 -2.324349 2.299242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444885 0.000000 3 P 2.444893 4.888512 0.000000 4 Cl 4.002975 2.241370 6.222215 0.000000 5 Cl 4.066028 2.240399 6.357075 3.419355 0.000000 6 Cl 4.004088 2.241429 6.226308 3.411066 3.419648 7 Cl 4.000291 6.218142 2.241536 6.886955 7.851663 8 Cl 4.007021 6.230723 2.241258 7.706933 7.849443 9 Cl 4.065816 6.356760 2.240404 7.839007 7.239738 10 C 2.059873 3.160786 3.161092 3.959474 5.329338 11 O 3.233219 4.008676 4.009232 4.390312 6.241430 12 C 2.060358 3.197966 3.200072 5.227342 4.555237 13 O 3.232948 4.054463 4.056974 6.130726 5.184459 14 C 2.060379 3.197238 3.195095 3.645973 4.546661 15 O 3.233014 4.053769 4.050675 3.946016 5.172925 16 C 2.059901 3.232666 3.232535 4.986055 3.626124 17 O 3.232135 4.096885 4.096662 5.803560 3.874575 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.682724 0.000000 8 Cl 6.908288 3.411104 0.000000 9 Cl 7.861219 3.419255 3.419691 0.000000 10 C 3.967180 3.940670 3.987208 5.329306 0.000000 11 O 4.400178 4.365308 4.427216 6.241640 1.173346 12 C 3.643919 5.220642 3.640658 4.575199 2.925705 13 O 3.942111 6.122763 3.935407 5.211955 3.857183 14 C 5.230398 3.649931 5.236895 4.526146 2.926598 15 O 6.134528 3.952800 6.141631 5.144204 3.858191 16 C 4.980721 4.996771 4.969574 3.625920 4.119774 17 O 5.795491 5.818994 5.779240 3.874318 5.292008 11 12 13 14 15 11 O 0.000000 12 C 3.848208 0.000000 13 O 4.603126 1.172669 0.000000 14 C 3.849906 4.120580 5.293001 0.000000 15 O 4.605264 5.293047 6.465328 1.172713 0.000000 16 C 5.293120 2.900117 3.808269 2.901311 3.809827 17 O 6.465353 3.816667 4.537862 3.818891 4.540952 16 17 16 C 0.000000 17 O 1.172234 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 -0.000009 0.056835 0.002885 2 15 0 -2.444262 0.001364 -0.000849 3 15 0 2.444249 0.001173 0.001000 4 17 0 -3.445460 -1.039212 -1.715067 5 17 0 -3.619956 1.908465 0.009097 6 17 0 -3.451935 -1.061449 1.695921 7 17 0 3.441395 -1.071143 -1.696152 8 17 0 3.456254 -1.029569 1.714666 9 17 0 3.619687 1.908243 -0.027986 10 6 0 -0.000276 -2.002931 -0.018190 11 8 0 -0.000576 -3.176221 -0.029598 12 6 0 -0.002163 0.053134 2.063238 13 8 0 -0.003311 0.068138 3.235811 14 6 0 0.002176 0.096540 -2.057110 15 8 0 0.003784 0.136070 -3.229156 16 6 0 0.000153 2.116612 0.025414 17 8 0 0.000293 3.288768 0.038982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991817 0.1332318 0.1331232 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 996.0033046923 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030773 A.U. after 11 cycles Convg = 0.9725D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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. 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 0.000019463 -0.000002337 0.000008974 2 15 0.000031334 0.000003682 0.000007081 3 15 -0.000030010 -0.000008995 -0.000008204 4 17 -0.000005021 0.000000841 -0.000012095 5 17 -0.000011795 -0.000004752 0.000004340 6 17 -0.000005372 0.000001282 -0.000001259 7 17 0.000002158 0.000001448 -0.000000355 8 17 0.000009125 0.000013666 -0.000001902 9 17 0.000011463 -0.000003844 0.000005332 10 6 0.000003104 0.000039702 -0.000038991 11 8 -0.000004474 -0.000030561 0.000029489 12 6 -0.000020837 0.000038204 0.000047258 13 8 0.000007519 -0.000029160 -0.000036725 14 6 -0.000017668 -0.000046726 -0.000043167 15 8 0.000011188 0.000038324 0.000031473 16 6 -0.000002906 -0.000042162 0.000040857 17 8 0.000002731 0.000031387 -0.000032107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047258 RMS 0.000023066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049465 RMS 0.000014333 Search for a local minimum. Step number 12 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 11 12 DE= -8.40D-08 DEPred=-5.92D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.64D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00230 0.02381 0.02828 0.03054 Eigenvalues --- 0.03509 0.04292 0.04435 0.04440 0.04440 Eigenvalues --- 0.04441 0.06401 0.06934 0.08723 0.09066 Eigenvalues --- 0.09665 0.10125 0.10344 0.10444 0.10736 Eigenvalues --- 0.11464 0.11465 0.11473 0.11475 0.11622 Eigenvalues --- 0.13665 0.13710 0.13711 0.16032 0.17473 Eigenvalues --- 0.18892 0.21738 0.22690 0.23982 0.24981 Eigenvalues --- 0.24988 0.24998 0.25054 0.27369 0.30068 Eigenvalues --- 0.33635 1.08775 1.08826 1.08832 1.63329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.77639598D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.16791 -0.78656 0.02876 -0.50440 0.09429 Iteration 1 RMS(Cart)= 0.00512736 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62016 0.00001 0.00002 0.00001 0.00002 4.62019 R2 4.62018 0.00001 0.00002 0.00001 0.00003 4.62021 R3 3.89260 0.00001 -0.00010 0.00008 -0.00002 3.89257 R4 3.89351 0.00001 -0.00010 0.00007 -0.00002 3.89349 R5 3.89355 0.00001 -0.00011 0.00007 -0.00004 3.89351 R6 3.89265 0.00001 -0.00010 0.00007 -0.00003 3.89262 R7 4.23557 0.00001 -0.00009 0.00003 -0.00005 4.23552 R8 4.23374 0.00000 -0.00001 -0.00001 -0.00002 4.23372 R9 4.23569 0.00000 0.00001 -0.00001 0.00000 4.23569 R10 4.23589 0.00000 -0.00005 -0.00003 -0.00008 4.23581 R11 4.23536 0.00001 -0.00003 0.00005 0.00002 4.23539 R12 4.23375 0.00000 0.00000 -0.00001 -0.00001 4.23374 R13 2.21730 -0.00004 0.00006 -0.00002 0.00004 2.21735 R14 2.21602 -0.00005 0.00007 -0.00002 0.00006 2.21608 R15 2.21611 -0.00005 0.00006 -0.00003 0.00004 2.21614 R16 2.21520 -0.00004 0.00006 -0.00002 0.00004 2.21525 A1 1.54796 0.00001 -0.00002 -0.00004 -0.00006 1.54790 A2 1.57124 0.00002 -0.00001 0.00001 0.00000 1.57124 A3 1.57077 0.00000 0.00002 -0.00002 0.00000 1.57077 A4 1.59358 0.00000 0.00001 0.00003 0.00004 1.59362 A5 1.54815 -0.00001 0.00006 -0.00005 0.00001 1.54816 A6 1.57257 -0.00002 -0.00030 -0.00020 -0.00050 1.57207 A7 1.56940 0.00000 0.00029 0.00021 0.00050 1.56990 A8 1.59349 0.00000 -0.00005 0.00007 0.00001 1.59351 A9 1.57923 0.00000 0.00006 0.00003 0.00009 1.57932 A10 1.57984 0.00000 0.00000 -0.00003 -0.00003 1.57981 A11 1.56166 0.00000 0.00006 0.00004 0.00010 1.56176 A12 1.56246 0.00000 -0.00011 -0.00005 -0.00016 1.56230 A13 2.04685 -0.00002 0.00015 -0.00005 0.00010 2.04695 A14 2.10054 -0.00003 0.00010 0.00000 0.00010 2.10064 A15 2.04773 0.00000 -0.00011 -0.00005 -0.00017 2.04756 A16 1.73572 0.00003 -0.00014 0.00005 -0.00009 1.73563 A17 1.72947 0.00001 0.00001 0.00003 0.00004 1.72951 A18 1.73589 0.00002 -0.00004 0.00005 0.00001 1.73591 A19 2.04453 0.00001 0.00044 0.00028 0.00071 2.04524 A20 2.05025 -0.00003 -0.00044 -0.00042 -0.00086 2.04939 A21 2.10035 -0.00003 0.00016 0.00004 0.00020 2.10055 A22 1.72950 0.00001 0.00001 0.00003 0.00004 1.72954 A23 1.73556 0.00001 0.00001 0.00008 0.00009 1.73565 A24 1.73601 0.00003 -0.00021 0.00003 -0.00019 1.73582 A25 3.14147 0.00001 -0.00012 0.00015 0.00004 3.14150 A26 3.14190 -0.00002 0.00013 0.00001 0.00014 3.14204 A27 3.14152 0.00002 -0.00002 0.00005 0.00004 3.14156 A28 3.14155 0.00001 0.00018 -0.00008 0.00010 3.14165 A29 3.14225 0.00000 -0.00011 -0.00006 -0.00018 3.14208 A30 3.16068 -0.00001 -0.00001 0.00014 0.00013 3.16081 A31 3.16047 -0.00001 0.00005 0.00017 0.00023 3.16070 A32 3.14244 0.00000 -0.00015 -0.00008 -0.00023 3.14221 D1 -1.02448 0.00000 0.00004 0.00002 0.00006 -1.02442 D2 -3.13743 0.00000 0.00001 -0.00001 0.00001 -3.13743 D3 1.03167 0.00000 0.00008 -0.00003 0.00006 1.03173 D4 -2.60370 0.00000 -0.00001 -0.00002 -0.00003 -2.60373 D5 1.56653 0.00000 -0.00004 -0.00004 -0.00008 1.56645 D6 -0.54755 0.00000 0.00003 -0.00006 -0.00003 -0.54758 D7 0.55536 0.00000 0.00004 -0.00001 0.00003 0.55539 D8 -1.55759 0.00000 0.00001 -0.00003 -0.00002 -1.55761 D9 2.61151 0.00000 0.00008 -0.00005 0.00003 2.61154 D10 2.11782 0.00000 -0.00007 -0.00006 -0.00013 2.11769 D11 0.00487 0.00000 -0.00010 -0.00008 -0.00019 0.00468 D12 -2.10921 0.00000 -0.00003 -0.00010 -0.00013 -2.10935 D13 -0.01770 0.00000 0.00447 0.00266 0.00713 -0.01057 D14 -2.05432 0.00000 0.00444 0.00278 0.00722 -2.04709 D15 2.10105 0.00000 0.00530 0.00325 0.00856 2.10961 D16 -2.13963 0.00000 0.00430 0.00253 0.00684 -2.13279 D17 2.10694 0.00000 0.00428 0.00266 0.00694 2.11387 D18 -0.02088 0.00000 0.00514 0.00313 0.00827 -0.01261 D19 2.01871 0.00000 0.00452 0.00258 0.00710 2.02581 D20 -0.01791 0.00000 0.00450 0.00270 0.00720 -0.01071 D21 -2.14573 0.00000 0.00536 0.00318 0.00853 -2.13720 D22 1.00661 0.00000 0.00446 0.00267 0.00713 1.01374 D23 -1.04975 0.00000 0.00445 0.00275 0.00720 -1.04255 D24 3.11684 0.00000 0.00506 0.00309 0.00815 3.12499 D25 2.58580 0.00000 0.00453 0.00270 0.00723 2.59303 D26 0.52944 0.00000 0.00451 0.00279 0.00730 0.53674 D27 -1.58716 0.00000 0.00512 0.00313 0.00825 -1.57890 D28 -0.57326 0.00000 0.00447 0.00270 0.00717 -0.56609 D29 -2.62962 0.00000 0.00446 0.00278 0.00724 -2.62238 D30 1.53697 0.00000 0.00507 0.00312 0.00819 1.54516 D31 -2.13569 0.00000 0.00458 0.00274 0.00732 -2.12837 D32 2.09113 0.00000 0.00456 0.00283 0.00739 2.09852 D33 -0.02546 0.00000 0.00517 0.00317 0.00834 -0.01712 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.021844 0.001800 NO RMS Displacement 0.005127 0.001200 NO Predicted change in Energy=-9.316158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000260 -0.025604 0.027299 2 15 0 2.444331 -0.003220 -0.004338 3 15 0 -2.444073 0.029059 -0.021462 4 17 0 3.450628 -0.450035 -1.956602 5 17 0 3.606624 -1.376217 1.331064 6 17 0 3.461642 1.933563 0.483473 7 17 0 -3.438568 -0.384274 -1.987278 8 17 0 -3.443253 1.971724 0.479521 9 17 0 -3.633576 -1.345180 1.288473 10 6 0 0.014755 1.442437 -1.417573 11 8 0 0.023414 2.278992 -2.240311 12 6 0 0.004871 1.407044 1.508014 13 8 0 0.007432 2.210006 2.362689 14 6 0 -0.005687 -1.484005 -1.428075 15 8 0 -0.009222 -2.326123 -2.244240 16 6 0 -0.015131 -1.492922 1.472943 17 8 0 -0.023528 -2.327575 2.296030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444898 0.000000 3 P 2.444911 4.888541 0.000000 4 Cl 4.003078 2.241341 6.222684 0.000000 5 Cl 4.066149 2.240389 6.357284 3.419195 0.000000 6 Cl 4.003897 2.241429 6.225717 3.411103 3.419660 7 Cl 4.001141 6.219787 2.241495 6.889578 7.850482 8 Cl 4.005999 6.228818 2.241270 7.702286 7.850771 9 Cl 4.066058 6.357136 2.240397 7.843325 7.240392 10 C 2.059861 3.160696 3.161107 3.959448 5.329291 11 O 3.233231 4.008604 4.009237 4.390202 6.241367 12 C 2.060345 3.197971 3.199291 5.227384 4.555269 13 O 3.232964 4.054585 4.055932 6.130880 5.184537 14 C 2.060358 3.197240 3.195880 3.646169 4.546785 15 O 3.233011 4.053760 4.051681 3.946265 5.172955 16 C 2.059886 3.232728 3.232558 4.986068 3.626411 17 O 3.232143 4.096908 4.096770 5.803430 3.874822 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.686993 0.000000 8 Cl 6.905001 3.411136 0.000000 9 Cl 7.857499 3.419344 3.419427 0.000000 10 C 3.966888 3.948022 3.979564 5.329523 0.000000 11 O 4.399969 4.375195 4.416976 6.241836 1.173370 12 C 3.643648 5.223328 3.642282 4.567410 2.925818 13 O 3.942009 6.125963 3.938315 5.200984 3.857408 14 C 5.230311 3.647847 5.234296 4.534367 2.926533 15 O 6.134512 3.949331 6.138642 5.155409 3.858238 16 C 4.980742 4.992209 4.974201 3.626155 4.119746 17 O 5.795608 5.812542 5.786034 3.874625 5.292004 11 12 13 14 15 11 O 0.000000 12 C 3.848451 0.000000 13 O 4.603544 1.172700 0.000000 14 C 3.849769 4.120545 5.292994 0.000000 15 O 4.605233 5.293028 6.465334 1.172732 0.000000 16 C 5.293116 2.900247 3.808390 2.901048 3.809424 17 O 6.465374 3.816956 4.538177 3.818493 4.540293 16 17 16 C 0.000000 17 O 1.172258 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 0.000012 0.056900 -0.002338 2 15 0 2.444278 0.001354 0.000542 3 15 0 -2.444263 0.001180 -0.000653 4 17 0 3.446276 -1.036658 1.715809 5 17 0 3.620217 1.908272 -0.012782 6 17 0 3.450932 -1.064092 -1.695181 7 17 0 -3.443266 -1.056052 1.704795 8 17 0 -3.454033 -1.044958 -1.706306 9 17 0 -3.620141 1.908164 0.009492 10 6 0 0.000340 -2.002818 0.021913 11 8 0 0.000632 -3.176112 0.035289 12 6 0 0.001374 0.050207 -2.062672 13 8 0 0.001913 0.063626 -3.235295 14 6 0 -0.001388 0.099721 2.057575 15 8 0 -0.002510 0.141224 3.229572 16 6 0 -0.000173 2.116630 -0.027647 17 8 0 -0.000214 3.288793 -0.042593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991854 0.1332297 0.1331222 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 996.0005970463 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. 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. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.576030869 A.U. after 20 cycles Convg = 0.8337D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. 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. 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 0.000023204 -0.000002430 0.000007240 2 15 0.000030751 0.000007643 0.000013710 3 15 -0.000029751 -0.000009196 -0.000011508 4 17 -0.000005969 0.000002105 -0.000019426 5 17 -0.000015091 -0.000005346 0.000008995 6 17 -0.000002175 -0.000000134 -0.000002902 7 17 -0.000000342 0.000003648 -0.000001221 8 17 0.000009463 0.000019618 -0.000003232 9 17 0.000016193 -0.000009643 0.000004773 10 6 -0.000002697 0.000074244 -0.000073962 11 8 -0.000003072 -0.000062713 0.000061183 12 6 -0.000028326 0.000065981 0.000090992 13 8 0.000011730 -0.000057659 -0.000073968 14 6 -0.000020142 -0.000089943 -0.000073071 15 8 0.000012480 0.000075900 0.000060319 16 6 0.000004705 -0.000075094 0.000075650 17 8 -0.000000961 0.000063018 -0.000063570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090992 RMS 0.000041626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096520 RMS 0.000024479 Search for a local minimum. Step number 13 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.57D-08 DEPred=-9.32D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.48D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00230 0.02422 0.02823 0.03054 Eigenvalues --- 0.03510 0.04342 0.04435 0.04440 0.04440 Eigenvalues --- 0.04442 0.06400 0.07006 0.08640 0.08999 Eigenvalues --- 0.09646 0.10128 0.10347 0.10379 0.10711 Eigenvalues --- 0.11463 0.11465 0.11473 0.11475 0.11616 Eigenvalues --- 0.13666 0.13710 0.13712 0.16064 0.17461 Eigenvalues --- 0.18943 0.20879 0.22040 0.23603 0.24981 Eigenvalues --- 0.24988 0.25000 0.25051 0.27595 0.29313 Eigenvalues --- 0.33256 1.08776 1.08825 1.08831 1.90935 Eigenvalue 1 is 8.99D-05 Eigenvector: D15 D21 D33 D18 D27 1 0.24549 0.24472 0.23934 0.23748 0.23713 D30 D24 D32 D31 D26 1 0.23507 0.23403 0.21281 0.21073 0.21060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.17156309D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.50237 -2.41202 -0.92093 0.91274 0.91783 Iteration 1 RMS(Cart)= 0.00470152 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62019 0.00001 0.00009 0.00000 0.00009 4.62028 R2 4.62021 0.00000 0.00009 -0.00001 0.00008 4.62029 R3 3.89257 0.00002 0.00008 -0.00004 0.00005 3.89262 R4 3.89349 0.00002 0.00008 -0.00001 0.00007 3.89356 R5 3.89351 0.00002 0.00007 -0.00001 0.00006 3.89358 R6 3.89262 0.00002 0.00007 -0.00001 0.00006 3.89268 R7 4.23552 0.00001 0.00005 0.00001 0.00006 4.23558 R8 4.23372 0.00000 -0.00003 0.00000 -0.00003 4.23370 R9 4.23569 0.00000 -0.00003 -0.00001 -0.00004 4.23565 R10 4.23581 0.00000 -0.00007 -0.00001 -0.00008 4.23573 R11 4.23539 0.00001 0.00010 0.00002 0.00011 4.23550 R12 4.23374 0.00000 -0.00003 -0.00001 -0.00003 4.23370 R13 2.21735 -0.00009 -0.00002 -0.00002 -0.00004 2.21731 R14 2.21608 -0.00009 -0.00001 -0.00002 -0.00003 2.21605 R15 2.21614 -0.00010 -0.00003 -0.00002 -0.00005 2.21609 R16 2.21525 -0.00009 -0.00001 -0.00002 -0.00004 2.21521 A1 1.54790 0.00001 -0.00005 0.00008 0.00003 1.54793 A2 1.57124 0.00002 0.00004 0.00000 0.00004 1.57128 A3 1.57077 0.00000 -0.00002 -0.00002 -0.00004 1.57073 A4 1.59362 0.00000 0.00005 -0.00005 -0.00001 1.59361 A5 1.54816 -0.00002 -0.00008 0.00002 -0.00006 1.54809 A6 1.57207 -0.00002 -0.00043 -0.00007 -0.00050 1.57157 A7 1.56990 0.00000 0.00042 0.00008 0.00050 1.57040 A8 1.59351 0.00001 0.00009 -0.00005 0.00004 1.59354 A9 1.57932 0.00000 0.00010 -0.00005 0.00005 1.57937 A10 1.57981 0.00000 -0.00002 -0.00010 -0.00011 1.57969 A11 1.56176 0.00000 0.00006 0.00009 0.00014 1.56190 A12 1.56230 0.00000 -0.00014 0.00007 -0.00007 1.56222 A13 2.04695 -0.00002 -0.00009 0.00005 -0.00004 2.04691 A14 2.10064 -0.00004 -0.00001 -0.00011 -0.00012 2.10052 A15 2.04756 0.00001 -0.00015 0.00010 -0.00005 2.04751 A16 1.73563 0.00004 0.00010 0.00002 0.00012 1.73575 A17 1.72951 0.00001 0.00009 -0.00006 0.00003 1.72954 A18 1.73591 0.00002 0.00013 -0.00001 0.00012 1.73602 A19 2.04524 0.00002 0.00055 0.00022 0.00076 2.04601 A20 2.04939 -0.00003 -0.00086 -0.00008 -0.00094 2.04845 A21 2.10055 -0.00004 0.00007 -0.00010 -0.00004 2.10051 A22 1.72954 0.00001 0.00007 -0.00005 0.00002 1.72956 A23 1.73565 0.00002 0.00019 0.00000 0.00019 1.73584 A24 1.73582 0.00005 0.00005 0.00002 0.00006 1.73589 A25 3.14150 0.00001 0.00013 -0.00006 0.00007 3.14157 A26 3.14204 -0.00003 -0.00011 0.00002 -0.00010 3.14194 A27 3.14156 0.00003 0.00020 -0.00001 0.00019 3.14175 A28 3.14165 0.00000 -0.00009 0.00007 -0.00002 3.14162 A29 3.14208 0.00000 -0.00015 -0.00003 -0.00019 3.14189 A30 3.16081 -0.00002 -0.00007 -0.00014 -0.00020 3.16060 A31 3.16070 -0.00002 0.00000 -0.00014 -0.00014 3.16056 A32 3.14221 0.00000 -0.00019 -0.00004 -0.00023 3.14198 D1 -1.02442 0.00000 0.00003 -0.00001 0.00002 -1.02440 D2 -3.13743 0.00000 -0.00002 0.00002 0.00000 -3.13742 D3 1.03173 0.00000 -0.00005 0.00004 -0.00001 1.03172 D4 -2.60373 0.00000 -0.00007 0.00005 -0.00002 -2.60376 D5 1.56645 0.00000 -0.00012 0.00007 -0.00004 1.56640 D6 -0.54758 0.00000 -0.00015 0.00010 -0.00005 -0.54764 D7 0.55539 0.00000 0.00001 -0.00011 -0.00009 0.55530 D8 -1.55761 0.00000 -0.00003 -0.00008 -0.00011 -1.55773 D9 2.61154 0.00000 -0.00007 -0.00005 -0.00012 2.61142 D10 2.11769 0.00000 -0.00013 -0.00004 -0.00017 2.11752 D11 0.00468 0.00000 -0.00017 -0.00002 -0.00019 0.00449 D12 -2.10935 0.00000 -0.00021 0.00001 -0.00020 -2.10955 D13 -0.01057 0.00000 0.00561 0.00082 0.00643 -0.00414 D14 -2.04709 0.00000 0.00583 0.00074 0.00657 -2.04053 D15 2.10961 0.00000 0.00685 0.00096 0.00781 2.11742 D16 -2.13279 0.00000 0.00536 0.00083 0.00620 -2.12659 D17 2.11387 0.00000 0.00558 0.00075 0.00633 2.12021 D18 -0.01261 0.00000 0.00660 0.00098 0.00758 -0.00503 D19 2.02581 0.00000 0.00548 0.00091 0.00639 2.03219 D20 -0.01071 0.00000 0.00569 0.00083 0.00652 -0.00419 D21 -2.13720 0.00000 0.00672 0.00105 0.00777 -2.12943 D22 1.01374 0.00000 0.00563 0.00084 0.00647 1.02021 D23 -1.04255 0.00000 0.00580 0.00079 0.00659 -1.03596 D24 3.12499 0.00000 0.00653 0.00094 0.00748 3.13246 D25 2.59303 0.00000 0.00574 0.00078 0.00653 2.59956 D26 0.53674 0.00000 0.00591 0.00074 0.00665 0.54339 D27 -1.57890 0.00000 0.00664 0.00089 0.00753 -1.57137 D28 -0.56609 0.00000 0.00566 0.00094 0.00660 -0.55950 D29 -2.62238 0.00000 0.00582 0.00089 0.00672 -2.61567 D30 1.54516 0.00000 0.00656 0.00105 0.00760 1.55276 D31 -2.12837 0.00000 0.00579 0.00087 0.00666 -2.12171 D32 2.09852 0.00000 0.00596 0.00083 0.00678 2.10531 D33 -0.01712 0.00000 0.00669 0.00098 0.00767 -0.00945 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.019875 0.001800 NO RMS Displacement 0.004702 0.001200 NO Predicted change in Energy=-1.857941D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000269 -0.025984 0.027021 2 15 0 2.444372 -0.003000 -0.004072 3 15 0 -2.444123 0.029010 -0.021461 4 17 0 3.451128 -0.447797 -1.956596 5 17 0 3.606455 -1.377021 1.330435 6 17 0 3.461016 1.933616 0.485691 7 17 0 -3.440706 -0.394791 -1.983938 8 17 0 -3.440833 1.975692 0.469009 9 17 0 -3.633563 -1.336299 1.297805 10 6 0 0.014649 1.443378 -1.416545 11 8 0 0.023174 2.280542 -2.238638 12 6 0 0.004134 1.405291 1.509116 13 8 0 0.006393 2.207569 2.364413 14 6 0 -0.004967 -1.482933 -1.429855 15 8 0 -0.007865 -2.324119 -2.246944 16 6 0 -0.015097 -1.494900 1.471085 17 8 0 -0.023498 -2.330579 2.293102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444947 0.000000 3 P 2.444953 4.888631 0.000000 4 Cl 4.003100 2.241372 6.223028 0.000000 5 Cl 4.066036 2.240375 6.357204 3.419379 0.000000 6 Cl 4.003862 2.241410 6.225383 3.411157 3.419805 7 Cl 4.002072 6.221536 2.241451 6.892092 7.849352 8 Cl 4.004939 6.226931 2.241330 7.697791 7.851561 9 Cl 4.066035 6.357190 2.240380 7.846873 7.240206 10 C 2.059886 3.160798 3.161053 3.959493 5.329317 11 O 3.233237 4.008746 4.009093 4.390245 6.241470 12 C 2.060381 3.198091 3.198558 5.227510 4.555207 13 O 3.232986 4.054637 4.055063 6.130928 5.184481 14 C 2.060391 3.197236 3.196722 3.646033 4.546733 15 O 3.233017 4.053582 4.052819 3.945823 5.172807 16 C 2.059916 3.232777 3.232671 4.985994 3.626199 17 O 3.232154 4.096952 4.096863 5.803260 3.874604 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.691185 0.000000 8 Cl 6.901998 3.411179 0.000000 9 Cl 7.853976 3.419572 3.419551 0.000000 10 C 3.966899 3.954779 3.972283 5.329517 0.000000 11 O 4.400123 4.384147 4.407225 6.241771 1.173351 12 C 3.643702 5.225767 3.643484 4.560023 2.925928 13 O 3.941962 6.128860 3.940773 5.190947 3.857421 14 C 5.230217 3.646281 5.231916 4.541844 2.926407 15 O 6.134227 3.946629 6.135963 5.165919 3.857992 16 C 4.980873 4.988208 4.978436 3.626083 4.119802 17 O 5.795855 5.806691 5.792189 3.874503 5.292040 11 12 13 14 15 11 O 0.000000 12 C 3.848647 0.000000 13 O 4.603660 1.172684 0.000000 14 C 3.849502 4.120615 5.293052 0.000000 15 O 4.604773 5.293073 6.465370 1.172704 0.000000 16 C 5.293153 2.900504 3.808775 2.900983 3.809382 17 O 6.465391 3.817344 4.538806 3.818279 4.540077 16 17 16 C 0.000000 17 O 1.172238 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 0.000006 0.056976 -0.001678 2 15 0 2.444319 0.001334 0.000207 3 15 0 -2.444311 0.001249 -0.000287 4 17 0 3.446860 -1.039111 1.713723 5 17 0 3.620082 1.908358 -0.010972 6 17 0 3.450187 -1.061879 -1.697357 7 17 0 -3.445227 -1.046869 1.709602 8 17 0 -3.451805 -1.054297 -1.701563 9 17 0 -3.620119 1.908282 -0.002113 10 6 0 0.000202 -2.002799 0.019780 11 8 0 0.000341 -3.176089 0.031736 12 6 0 0.000517 0.053172 -2.062056 13 8 0 0.000684 0.068050 -3.234645 14 6 0 -0.000542 0.096767 2.058329 15 8 0 -0.000958 0.136421 3.230362 16 6 0 -0.000100 2.116773 -0.023804 17 8 0 -0.000124 3.288939 -0.036735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991722 0.1332337 0.1331249 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 996.0007246291 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031002 A.U. after 12 cycles Convg = 0.5327D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. 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. 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 0.000010089 -0.000005007 0.000006425 2 15 0.000004536 0.000007523 0.000009361 3 15 -0.000004821 -0.000004648 -0.000010096 4 17 -0.000002586 0.000002050 -0.000011106 5 17 -0.000006158 -0.000002099 0.000006448 6 17 0.000003983 -0.000002131 -0.000001683 7 17 -0.000004995 0.000002631 0.000000714 8 17 0.000004115 0.000010552 -0.000002385 9 17 0.000007522 -0.000006972 0.000001913 10 6 -0.000004857 0.000038706 -0.000039672 11 8 -0.000000352 -0.000034599 0.000034292 12 6 -0.000010927 0.000035674 0.000046784 13 8 0.000005074 -0.000033131 -0.000040036 14 6 -0.000007204 -0.000045439 -0.000039784 15 8 0.000004429 0.000041364 0.000033817 16 6 0.000002622 -0.000039254 0.000040044 17 8 -0.000000468 0.000034780 -0.000035035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046784 RMS 0.000022111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053245 RMS 0.000013516 Search for a local minimum. Step number 14 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.33D-07 DEPred=-1.86D-08 R= 7.14D+00 Trust test= 7.14D+00 RLast= 3.17D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00230 0.02461 0.02814 0.03050 Eigenvalues --- 0.03510 0.04227 0.04436 0.04440 0.04440 Eigenvalues --- 0.04442 0.06399 0.07150 0.08608 0.09211 Eigenvalues --- 0.09626 0.10141 0.10295 0.10346 0.10627 Eigenvalues --- 0.11457 0.11465 0.11473 0.11475 0.11521 Eigenvalues --- 0.13670 0.13710 0.13710 0.16054 0.17439 Eigenvalues --- 0.18577 0.19475 0.21968 0.23144 0.24982 Eigenvalues --- 0.24989 0.25003 0.25058 0.26216 0.28973 Eigenvalues --- 0.32292 1.08780 1.08825 1.08832 1.37579 Eigenvalue 1 is 7.63D-05 Eigenvector: D15 D21 D33 D18 D30 1 0.24520 0.24507 0.24041 0.23795 0.23793 D27 D24 D32 D31 D29 1 0.23696 0.23477 0.21292 0.21062 0.21045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.63795180D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78872 -0.99822 0.20348 0.10126 -0.09524 Iteration 1 RMS(Cart)= 0.00293717 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62028 0.00000 0.00007 -0.00006 0.00001 4.62029 R2 4.62029 0.00000 0.00006 -0.00006 -0.00001 4.62029 R3 3.89262 0.00001 0.00004 0.00000 0.00004 3.89266 R4 3.89356 0.00001 0.00006 -0.00001 0.00005 3.89360 R5 3.89358 0.00001 0.00005 -0.00001 0.00005 3.89362 R6 3.89268 0.00001 0.00005 0.00000 0.00005 3.89273 R7 4.23558 0.00001 0.00006 0.00002 0.00008 4.23566 R8 4.23370 0.00000 -0.00002 0.00003 0.00001 4.23371 R9 4.23565 0.00000 -0.00003 0.00001 -0.00002 4.23563 R10 4.23573 0.00000 -0.00005 0.00001 -0.00004 4.23569 R11 4.23550 0.00001 0.00008 0.00002 0.00010 4.23560 R12 4.23370 0.00000 -0.00002 0.00003 0.00000 4.23371 R13 2.21731 -0.00005 -0.00004 -0.00001 -0.00004 2.21727 R14 2.21605 -0.00005 -0.00003 -0.00001 -0.00004 2.21601 R15 2.21609 -0.00005 -0.00005 -0.00001 -0.00006 2.21603 R16 2.21521 -0.00005 -0.00004 -0.00001 -0.00005 2.21516 A1 1.54793 0.00001 0.00004 0.00003 0.00007 1.54800 A2 1.57128 0.00001 0.00003 -0.00002 0.00001 1.57128 A3 1.57073 0.00000 -0.00003 0.00001 -0.00002 1.57071 A4 1.59361 0.00000 -0.00001 -0.00002 -0.00003 1.59358 A5 1.54809 -0.00001 -0.00005 0.00000 -0.00005 1.54804 A6 1.57157 -0.00001 -0.00029 -0.00002 -0.00031 1.57126 A7 1.57040 0.00000 0.00030 0.00003 0.00032 1.57072 A8 1.59354 0.00000 0.00003 -0.00001 0.00002 1.59356 A9 1.57937 0.00000 0.00002 0.00000 0.00002 1.57939 A10 1.57969 0.00000 -0.00008 -0.00003 -0.00011 1.57958 A11 1.56190 0.00000 0.00009 0.00001 0.00010 1.56201 A12 1.56222 0.00000 -0.00003 0.00001 -0.00001 1.56221 A13 2.04691 -0.00002 -0.00005 0.00000 -0.00005 2.04686 A14 2.10052 -0.00002 -0.00012 -0.00001 -0.00013 2.10039 A15 2.04751 0.00002 -0.00001 0.00009 0.00009 2.04760 A16 1.73575 0.00002 0.00011 0.00000 0.00011 1.73586 A17 1.72954 0.00000 0.00002 -0.00004 -0.00002 1.72952 A18 1.73602 0.00000 0.00009 -0.00006 0.00003 1.73606 A19 2.04601 0.00002 0.00046 0.00015 0.00061 2.04661 A20 2.04845 -0.00002 -0.00057 -0.00005 -0.00062 2.04782 A21 2.10051 -0.00002 -0.00007 -0.00002 -0.00009 2.10042 A22 1.72956 0.00000 0.00001 -0.00004 -0.00003 1.72952 A23 1.73584 0.00000 0.00013 -0.00004 0.00009 1.73593 A24 1.73589 0.00003 0.00009 0.00000 0.00008 1.73597 A25 3.14157 0.00000 0.00006 -0.00003 0.00003 3.14160 A26 3.14194 -0.00001 -0.00007 -0.00001 -0.00009 3.14185 A27 3.14175 0.00001 0.00012 -0.00002 0.00010 3.14185 A28 3.14162 0.00000 -0.00003 0.00001 -0.00003 3.14160 A29 3.14189 0.00000 -0.00011 0.00000 -0.00011 3.14177 A30 3.16060 -0.00001 -0.00019 0.00003 -0.00015 3.16045 A31 3.16056 -0.00001 -0.00015 0.00001 -0.00014 3.16042 A32 3.14198 0.00000 -0.00013 -0.00001 -0.00014 3.14184 D1 -1.02440 0.00000 0.00001 -0.00003 -0.00002 -1.02442 D2 -3.13742 0.00000 0.00000 -0.00001 -0.00001 -3.13744 D3 1.03172 0.00000 -0.00002 0.00000 -0.00002 1.03170 D4 -2.60376 0.00000 -0.00001 -0.00003 -0.00004 -2.60379 D5 1.56640 0.00000 -0.00002 -0.00001 -0.00003 1.56637 D6 -0.54764 0.00000 -0.00003 0.00000 -0.00004 -0.54767 D7 0.55530 0.00000 -0.00008 -0.00005 -0.00013 0.55517 D8 -1.55773 0.00000 -0.00008 -0.00004 -0.00012 -1.55785 D9 2.61142 0.00000 -0.00010 -0.00003 -0.00013 2.61129 D10 2.11752 0.00000 -0.00011 -0.00004 -0.00014 2.11738 D11 0.00449 0.00000 -0.00011 -0.00002 -0.00013 0.00436 D12 -2.10955 0.00000 -0.00013 -0.00002 -0.00014 -2.10969 D13 -0.00414 0.00000 0.00363 0.00033 0.00396 -0.00018 D14 -2.04053 0.00000 0.00371 0.00030 0.00402 -2.03651 D15 2.11742 0.00000 0.00442 0.00042 0.00484 2.12227 D16 -2.12659 0.00000 0.00350 0.00034 0.00384 -2.12275 D17 2.12021 0.00000 0.00359 0.00031 0.00389 2.12410 D18 -0.00503 0.00000 0.00430 0.00042 0.00472 -0.00031 D19 2.03219 0.00000 0.00360 0.00036 0.00396 2.03616 D20 -0.00419 0.00000 0.00368 0.00034 0.00402 -0.00017 D21 -2.12943 0.00000 0.00440 0.00045 0.00485 -2.12458 D22 1.02021 0.00000 0.00366 0.00036 0.00402 1.02423 D23 -1.03596 0.00000 0.00374 0.00034 0.00408 -1.03188 D24 3.13246 0.00000 0.00424 0.00043 0.00467 3.13713 D25 2.59956 0.00000 0.00368 0.00036 0.00405 2.60360 D26 0.54339 0.00000 0.00376 0.00035 0.00411 0.54750 D27 -1.57137 0.00000 0.00427 0.00043 0.00469 -1.56668 D28 -0.55950 0.00000 0.00375 0.00039 0.00414 -0.55536 D29 -2.61567 0.00000 0.00383 0.00037 0.00420 -2.61147 D30 1.55276 0.00000 0.00433 0.00045 0.00479 1.55755 D31 -2.12171 0.00000 0.00377 0.00038 0.00414 -2.11757 D32 2.10531 0.00000 0.00385 0.00036 0.00420 2.10951 D33 -0.00945 0.00000 0.00435 0.00044 0.00479 -0.00466 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012383 0.001800 NO RMS Displacement 0.002937 0.001200 NO Predicted change in Energy=-2.870962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000276 -0.026213 0.026825 2 15 0 2.444370 -0.002846 -0.003847 3 15 0 -2.444126 0.028942 -0.021487 4 17 0 3.451438 -0.446469 -1.956523 5 17 0 3.606185 -1.377531 1.330220 6 17 0 3.460817 1.933566 0.487093 7 17 0 -3.442265 -0.401344 -1.981739 8 17 0 -3.439274 1.978115 0.462469 9 17 0 -3.633375 -1.330839 1.303651 10 6 0 0.014528 1.443966 -1.415938 11 8 0 0.022955 2.281499 -2.237623 12 6 0 0.003651 1.404232 1.509758 13 8 0 0.005739 2.206107 2.365403 14 6 0 -0.004469 -1.482210 -1.431038 15 8 0 -0.006962 -2.322742 -2.248758 16 6 0 -0.015064 -1.496127 1.469909 17 8 0 -0.023472 -2.332434 2.291252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444950 0.000000 3 P 2.444950 4.888632 0.000000 4 Cl 4.003075 2.241413 6.223187 0.000000 5 Cl 4.065890 2.240381 6.357007 3.419577 0.000000 6 Cl 4.003966 2.241400 6.225319 3.411146 3.419848 7 Cl 4.002792 6.222808 2.241431 6.893897 7.848736 8 Cl 4.004226 6.225667 2.241385 7.694936 7.851869 9 Cl 4.065924 6.357051 2.240381 7.848911 7.239759 10 C 2.059905 3.160917 3.160976 3.959586 5.329374 11 O 3.233234 4.008895 4.008960 4.390367 6.241598 12 C 2.060407 3.198121 3.198085 5.227565 4.555073 13 O 3.232991 4.054595 4.054520 6.130909 5.184330 14 C 2.060415 3.197219 3.197240 3.645845 4.546683 15 O 3.233012 4.053464 4.053508 3.945418 5.172749 16 C 2.059942 3.232749 3.232715 4.985865 3.625882 17 O 3.232155 4.096915 4.096880 5.803056 3.874252 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.694119 0.000000 8 Cl 6.900279 3.411156 0.000000 9 Cl 7.851793 3.419688 3.419713 0.000000 10 C 3.967132 3.959131 3.967680 5.329438 0.000000 11 O 4.400457 4.389861 4.401088 6.241663 1.173328 12 C 3.643903 5.227331 3.644158 4.555332 2.925986 13 O 3.942066 6.130675 3.942240 5.184636 3.857393 14 C 5.230196 3.645543 5.230402 4.546470 2.926277 15 O 6.134046 3.945172 6.134239 5.172461 3.857738 16 C 4.981011 4.985794 4.981015 3.625898 4.119847 17 O 5.796035 5.803078 5.795945 3.874267 5.292061 11 12 13 14 15 11 O 0.000000 12 C 3.848745 0.000000 13 O 4.603676 1.172662 0.000000 14 C 3.849265 4.120666 5.293085 0.000000 15 O 4.604352 5.293098 6.465378 1.172675 0.000000 16 C 5.293176 2.900693 3.809052 2.901000 3.809441 17 O 6.465389 3.817610 4.539240 3.818205 4.540050 16 17 16 C 0.000000 17 O 1.172213 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 0.000001 0.056985 -0.001101 2 15 0 2.444317 0.001311 -0.000006 3 15 0 -2.444315 0.001303 -0.000051 4 17 0 3.447181 -1.045141 1.709712 5 17 0 3.619849 1.908510 -0.004825 6 17 0 3.449933 -1.055958 -1.701416 7 17 0 -3.446716 -1.045602 1.709685 8 17 0 -3.450346 -1.055547 -1.701455 9 17 0 -3.619910 1.908465 -0.004305 10 6 0 0.000042 -2.002871 0.013154 11 8 0 0.000059 -3.176173 0.021110 12 6 0 -0.000004 0.060423 -2.061505 13 8 0 -0.000031 0.079284 -3.234016 14 6 0 -0.000004 0.089344 2.059060 15 8 0 0.000007 0.124639 3.231203 16 6 0 -0.000024 2.116875 -0.015770 17 8 0 -0.000032 3.289057 -0.024333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991643 0.1332368 0.1331264 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 996.0025381725 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031087 A.U. after 12 cycles Convg = 0.5350D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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. 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 0.000000877 -0.000002503 0.000001389 2 15 -0.000002468 0.000004391 0.000003746 3 15 0.000001851 -0.000001419 -0.000006119 4 17 -0.000001326 0.000000892 -0.000002218 5 17 -0.000000529 0.000000645 0.000002015 6 17 0.000003350 -0.000002440 -0.000000333 7 17 -0.000003588 0.000000986 0.000001912 8 17 0.000001420 0.000001587 -0.000000630 9 17 0.000001478 -0.000002048 -0.000000070 10 6 -0.000002121 0.000001773 -0.000002449 11 8 0.000000434 -0.000002406 0.000002744 12 6 0.000000311 0.000001322 0.000003145 13 8 0.000000411 -0.000002487 -0.000002450 14 6 -0.000000648 -0.000002091 -0.000002518 15 8 -0.000000057 0.000003154 0.000001984 16 6 0.000000771 -0.000001837 0.000002742 17 8 -0.000000168 0.000002483 -0.000002890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006119 RMS 0.000002222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012413 RMS 0.000002904 Search for a local minimum. Step number 15 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.59D-08 DEPred=-2.87D-08 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.97D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00229 0.02487 0.02792 0.03030 Eigenvalues --- 0.03510 0.04173 0.04435 0.04440 0.04440 Eigenvalues --- 0.04441 0.06399 0.07176 0.08615 0.09496 Eigenvalues --- 0.09642 0.10109 0.10306 0.10352 0.10578 Eigenvalues --- 0.11375 0.11465 0.11469 0.11473 0.11475 Eigenvalues --- 0.13671 0.13708 0.13710 0.16069 0.16790 Eigenvalues --- 0.17610 0.18924 0.21794 0.22765 0.24611 Eigenvalues --- 0.24986 0.24992 0.25026 0.25078 0.28933 Eigenvalues --- 0.32225 1.08787 1.08825 1.08832 1.21848 Eigenvalue 1 is 6.24D-05 Eigenvector: D15 D21 D33 D30 D27 1 0.24508 0.24500 0.24136 0.23864 0.23841 D18 D24 D32 D31 D29 1 0.23781 0.23577 0.21291 0.21093 0.21019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.37718242D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.70136 -1.05262 0.42531 -0.02588 -0.04816 Iteration 1 RMS(Cart)= 0.00092169 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62029 0.00000 -0.00003 0.00001 -0.00001 4.62028 R2 4.62029 0.00000 -0.00003 0.00002 -0.00001 4.62027 R3 3.89266 0.00000 0.00000 -0.00001 0.00000 3.89265 R4 3.89360 0.00000 0.00000 0.00000 0.00000 3.89361 R5 3.89362 0.00000 0.00000 0.00000 0.00000 3.89362 R6 3.89273 0.00000 0.00001 -0.00001 0.00000 3.89273 R7 4.23566 0.00000 0.00003 -0.00001 0.00002 4.23568 R8 4.23371 0.00000 0.00002 -0.00001 0.00001 4.23371 R9 4.23563 0.00000 0.00000 -0.00001 -0.00001 4.23562 R10 4.23569 0.00000 0.00000 -0.00001 -0.00002 4.23567 R11 4.23560 0.00000 0.00003 -0.00001 0.00002 4.23563 R12 4.23371 0.00000 0.00001 -0.00001 0.00000 4.23371 R13 2.21727 0.00000 -0.00001 0.00001 -0.00001 2.21726 R14 2.21601 0.00000 -0.00001 0.00001 0.00000 2.21601 R15 2.21603 0.00000 -0.00002 0.00001 -0.00001 2.21603 R16 2.21516 0.00000 -0.00001 0.00001 -0.00001 2.21516 A1 1.54800 0.00000 0.00003 0.00000 0.00003 1.54803 A2 1.57128 0.00000 -0.00001 -0.00001 -0.00002 1.57127 A3 1.57071 0.00000 0.00000 0.00001 0.00001 1.57072 A4 1.59358 0.00000 -0.00002 0.00000 -0.00002 1.59357 A5 1.54804 0.00000 -0.00001 0.00000 -0.00002 1.54802 A6 1.57126 0.00000 -0.00009 0.00000 -0.00009 1.57117 A7 1.57072 0.00000 0.00010 0.00000 0.00009 1.57082 A8 1.59356 0.00000 0.00000 0.00000 0.00000 1.59357 A9 1.57939 0.00000 0.00001 0.00001 0.00002 1.57940 A10 1.57958 0.00000 -0.00004 0.00000 -0.00004 1.57955 A11 1.56201 0.00000 0.00003 -0.00001 0.00002 1.56203 A12 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A13 2.04686 -0.00001 -0.00001 -0.00003 -0.00004 2.04682 A14 2.10039 0.00000 -0.00004 0.00000 -0.00004 2.10035 A15 2.04760 0.00001 0.00006 0.00002 0.00008 2.04768 A16 1.73586 0.00001 0.00003 0.00002 0.00004 1.73590 A17 1.72952 0.00000 -0.00002 0.00000 -0.00002 1.72950 A18 1.73606 -0.00001 -0.00002 -0.00001 -0.00003 1.73603 A19 2.04661 0.00001 0.00023 0.00003 0.00026 2.04687 A20 2.04782 -0.00001 -0.00019 -0.00003 -0.00021 2.04761 A21 2.10042 -0.00001 -0.00003 -0.00001 -0.00005 2.10037 A22 1.72952 0.00000 -0.00003 0.00000 -0.00002 1.72950 A23 1.73593 0.00000 0.00000 0.00000 0.00000 1.73593 A24 1.73597 0.00001 0.00001 0.00001 0.00002 1.73599 A25 3.14160 0.00000 -0.00001 0.00000 -0.00001 3.14159 A26 3.14185 0.00000 -0.00001 -0.00001 -0.00002 3.14184 A27 3.14185 0.00000 0.00000 0.00001 0.00001 3.14185 A28 3.14160 0.00000 -0.00001 -0.00001 -0.00001 3.14159 A29 3.14177 0.00000 -0.00003 0.00000 -0.00003 3.14174 A30 3.16045 0.00000 -0.00003 0.00001 -0.00002 3.16043 A31 3.16042 0.00000 -0.00004 0.00000 -0.00003 3.16039 A32 3.14184 0.00000 -0.00004 0.00000 -0.00005 3.14179 D1 -1.02442 0.00000 -0.00002 -0.00006 -0.00008 -1.02449 D2 -3.13744 0.00000 -0.00001 -0.00005 -0.00006 -3.13750 D3 1.03170 0.00000 0.00000 -0.00006 -0.00007 1.03164 D4 -2.60379 0.00000 -0.00002 -0.00007 -0.00009 -2.60388 D5 1.56637 0.00000 -0.00001 -0.00006 -0.00008 1.56630 D6 -0.54767 0.00000 -0.00001 -0.00007 -0.00008 -0.54776 D7 0.55517 0.00000 -0.00005 -0.00006 -0.00011 0.55506 D8 -1.55785 0.00000 -0.00005 -0.00005 -0.00010 -1.55795 D9 2.61129 0.00000 -0.00004 -0.00006 -0.00010 2.61119 D10 2.11738 0.00000 -0.00005 -0.00006 -0.00011 2.11727 D11 0.00436 0.00000 -0.00005 -0.00005 -0.00010 0.00426 D12 -2.10969 0.00000 -0.00004 -0.00006 -0.00010 -2.10979 D13 -0.00018 0.00000 0.00121 -0.00004 0.00117 0.00099 D14 -2.03651 0.00000 0.00121 -0.00004 0.00116 -2.03535 D15 2.12227 0.00000 0.00148 -0.00001 0.00147 2.12373 D16 -2.12275 0.00000 0.00118 -0.00004 0.00114 -2.12161 D17 2.12410 0.00000 0.00118 -0.00004 0.00113 2.12523 D18 -0.00031 0.00000 0.00145 -0.00001 0.00144 0.00113 D19 2.03616 0.00000 0.00123 -0.00004 0.00119 2.03734 D20 -0.00017 0.00000 0.00122 -0.00005 0.00118 0.00101 D21 -2.12458 0.00000 0.00150 -0.00001 0.00148 -2.12310 D22 1.02423 0.00000 0.00124 0.00002 0.00126 1.02549 D23 -1.03188 0.00000 0.00124 0.00002 0.00126 -1.03062 D24 3.13713 0.00000 0.00144 0.00004 0.00148 3.13861 D25 2.60360 0.00000 0.00125 0.00003 0.00128 2.60488 D26 0.54750 0.00000 0.00125 0.00003 0.00128 0.54877 D27 -1.56668 0.00000 0.00145 0.00005 0.00150 -1.56518 D28 -0.55536 0.00000 0.00128 0.00002 0.00130 -0.55406 D29 -2.61147 0.00000 0.00128 0.00001 0.00130 -2.61017 D30 1.55755 0.00000 0.00148 0.00004 0.00152 1.55906 D31 -2.11757 0.00000 0.00128 0.00002 0.00130 -2.11627 D32 2.10951 0.00000 0.00128 0.00001 0.00129 2.11080 D33 -0.00466 0.00000 0.00148 0.00004 0.00152 -0.00314 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003863 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-2.393933D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000277 -0.026278 0.026740 2 15 0 2.444365 -0.002771 -0.003751 3 15 0 -2.444120 0.028907 -0.021526 4 17 0 3.451527 -0.446145 -1.956447 5 17 0 3.606085 -1.377585 1.330272 6 17 0 3.460831 1.933554 0.487460 7 17 0 -3.442871 -0.403388 -1.981014 8 17 0 -3.438756 1.978849 0.460441 9 17 0 -3.633271 -1.329146 1.305473 10 6 0 0.014488 1.444160 -1.415756 11 8 0 0.022900 2.281818 -2.237309 12 6 0 0.003504 1.403877 1.509954 13 8 0 0.005528 2.205597 2.365742 14 6 0 -0.004309 -1.481962 -1.431437 15 8 0 -0.006702 -2.322294 -2.249356 16 6 0 -0.015052 -1.496505 1.469506 17 8 0 -0.023468 -2.333016 2.290636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444944 0.000000 3 P 2.444943 4.888620 0.000000 4 Cl 4.003032 2.241423 6.223202 0.000000 5 Cl 4.065842 2.240385 6.356930 3.419648 0.000000 6 Cl 4.004057 2.241394 6.225367 3.411119 3.419806 7 Cl 4.003091 6.223311 2.241422 6.894574 7.848659 8 Cl 4.003969 6.225222 2.241398 7.694019 7.851881 9 Cl 4.065867 6.356964 2.240384 7.849470 7.239560 10 C 2.059903 3.160960 3.160944 3.959651 5.329398 11 O 3.233228 4.008942 4.008926 4.390461 6.241641 12 C 2.060408 3.198087 3.197943 5.227560 4.554932 13 O 3.232991 4.054541 4.054356 6.130902 5.184149 14 C 2.060415 3.197232 3.197382 3.645731 4.546743 15 O 3.233008 4.053475 4.053687 3.945260 5.172856 16 C 2.059942 3.232717 3.232713 4.985737 3.625763 17 O 3.232151 4.096883 4.096869 5.802895 3.874119 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.695177 0.000000 8 Cl 6.899788 3.411124 0.000000 9 Cl 7.851155 3.419690 3.419758 0.000000 10 C 3.967243 3.960591 3.966220 5.329396 0.000000 11 O 4.400571 4.391763 4.399171 6.241631 1.173325 12 C 3.644058 5.227864 3.644342 4.553830 2.926008 13 O 3.942216 6.131276 3.942674 5.182609 3.857407 14 C 5.230211 3.645417 5.229898 4.547900 2.926224 15 O 6.134019 3.944802 6.133663 5.174472 3.857656 16 C 4.981112 4.985071 4.981772 3.625800 4.119844 17 O 5.796154 5.801963 5.797067 3.874142 5.292054 11 12 13 14 15 11 O 0.000000 12 C 3.848785 0.000000 13 O 4.603715 1.172660 0.000000 14 C 3.849182 4.120668 5.293085 0.000000 15 O 4.604222 5.293096 6.465375 1.172670 0.000000 16 C 5.293170 2.900724 3.809098 2.900999 3.809452 17 O 6.465379 3.817664 4.539327 3.818178 4.540035 16 17 16 C 0.000000 17 O 1.172210 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 0.000000 0.056966 -0.000800 2 15 0 2.444310 0.001298 -0.000069 3 15 0 -2.444309 0.001308 0.000025 4 17 0 3.447248 -1.050075 1.706597 5 17 0 3.619762 1.908558 0.000512 6 17 0 3.449952 -1.051019 -1.704522 7 17 0 -3.447325 -1.048334 1.707708 8 17 0 -3.449836 -1.052770 -1.703412 9 17 0 -3.619798 1.908543 -0.001506 10 6 0 -0.000013 -2.002920 0.007389 11 8 0 -0.000019 -3.176237 0.011921 12 6 0 -0.000133 0.066505 -2.061187 13 8 0 -0.000216 0.088816 -3.233634 14 6 0 0.000138 0.083186 2.059448 15 8 0 0.000239 0.114958 3.231688 16 6 0 0.000002 2.116890 -0.009330 17 8 0 -0.000005 3.289089 -0.014358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991642 0.1332374 0.1331264 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 996.0034709052 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031118 A.U. after 11 cycles Convg = 0.7466D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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. 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 -0.000000574 -0.000000122 0.000000275 2 15 -0.000000824 0.000001259 0.000000600 3 15 0.000000559 -0.000000555 -0.000002596 4 17 -0.000000338 0.000000004 -0.000000074 5 17 0.000000393 0.000000664 0.000000596 6 17 0.000000791 -0.000000759 0.000000190 7 17 -0.000001159 0.000000146 0.000000917 8 17 0.000000435 -0.000000138 0.000000187 9 17 -0.000000038 -0.000000346 0.000000053 10 6 0.000000431 -0.000002344 0.000001804 11 8 -0.000000107 0.000002285 -0.000001873 12 6 0.000001114 -0.000002184 -0.000002269 13 8 -0.000000153 0.000001666 0.000002468 14 6 -0.000000050 0.000002725 0.000001713 15 8 -0.000000424 -0.000002056 -0.000001880 16 6 -0.000000212 0.000001619 -0.000001894 17 8 0.000000158 -0.000001864 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002725 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003999 RMS 0.000001056 Search for a local minimum. Step number 16 out of a maximum of 91 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.09D-08 DEPred=-2.39D-09 R= 1.29D+01 Trust test= 1.29D+01 RLast= 6.08D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00219 0.02467 0.02665 0.03034 Eigenvalues --- 0.03508 0.04285 0.04430 0.04437 0.04440 Eigenvalues --- 0.04446 0.06399 0.07245 0.08613 0.09442 Eigenvalues --- 0.09664 0.09919 0.10310 0.10348 0.10606 Eigenvalues --- 0.11325 0.11456 0.11465 0.11473 0.11476 Eigenvalues --- 0.13664 0.13709 0.13717 0.14620 0.16105 Eigenvalues --- 0.17728 0.19236 0.20562 0.21998 0.23488 Eigenvalues --- 0.24988 0.24997 0.25043 0.25202 0.28887 Eigenvalues --- 0.32315 1.08789 1.08825 1.08832 1.23254 Eigenvalue 1 is 4.02D-05 Eigenvector: D33 D21 D15 D30 D27 1 0.24439 0.24384 0.24318 0.24178 0.24166 D24 D18 D32 D31 D29 1 0.23866 0.23562 0.21383 0.21284 0.21122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.66723984D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.50832 -0.56730 0.05635 0.05159 -0.04896 Iteration 1 RMS(Cart)= 0.00055111 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62028 0.00000 -0.00001 0.00000 0.00000 4.62027 R2 4.62027 0.00000 0.00000 0.00000 0.00000 4.62027 R3 3.89265 0.00000 -0.00001 0.00001 0.00000 3.89265 R4 3.89361 0.00000 0.00000 0.00000 0.00000 3.89361 R5 3.89362 0.00000 0.00000 0.00000 0.00000 3.89362 R6 3.89273 0.00000 0.00000 0.00001 0.00000 3.89273 R7 4.23568 0.00000 0.00000 0.00000 0.00001 4.23568 R8 4.23371 0.00000 0.00000 0.00000 0.00000 4.23372 R9 4.23562 0.00000 -0.00001 0.00000 -0.00001 4.23561 R10 4.23567 0.00000 -0.00001 0.00000 -0.00001 4.23566 R11 4.23563 0.00000 0.00001 0.00000 0.00001 4.23564 R12 4.23371 0.00000 0.00000 0.00000 0.00000 4.23372 R13 2.21726 0.00000 0.00000 0.00000 0.00000 2.21727 R14 2.21601 0.00000 0.00000 0.00000 0.00000 2.21601 R15 2.21603 0.00000 0.00000 0.00000 0.00000 2.21603 R16 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A1 1.54803 0.00000 0.00001 0.00000 0.00001 1.54804 A2 1.57127 0.00000 -0.00001 -0.00001 -0.00002 1.57125 A3 1.57072 0.00000 0.00001 0.00001 0.00002 1.57074 A4 1.59357 0.00000 -0.00001 0.00000 -0.00001 1.59356 A5 1.54802 0.00000 0.00000 0.00001 0.00000 1.54802 A6 1.57117 0.00000 -0.00005 0.00000 -0.00005 1.57113 A7 1.57082 0.00000 0.00005 0.00000 0.00005 1.57087 A8 1.59357 0.00000 0.00000 0.00000 0.00000 1.59356 A9 1.57940 0.00000 0.00001 0.00000 0.00002 1.57942 A10 1.57955 0.00000 -0.00001 0.00000 -0.00001 1.57953 A11 1.56203 0.00000 0.00001 0.00000 0.00001 1.56203 A12 1.56221 0.00000 -0.00001 0.00000 -0.00001 1.56220 A13 2.04682 0.00000 -0.00001 0.00000 -0.00001 2.04681 A14 2.10035 0.00000 -0.00001 0.00000 -0.00001 2.10034 A15 2.04768 0.00000 0.00003 0.00000 0.00003 2.04771 A16 1.73590 0.00000 0.00001 0.00000 0.00001 1.73592 A17 1.72950 0.00000 -0.00001 0.00000 0.00000 1.72949 A18 1.73603 0.00000 -0.00002 -0.00001 -0.00002 1.73600 A19 2.04687 0.00000 0.00013 0.00001 0.00014 2.04701 A20 2.04761 0.00000 -0.00011 -0.00001 -0.00012 2.04749 A21 2.10037 0.00000 -0.00001 0.00000 -0.00001 2.10036 A22 1.72950 0.00000 -0.00001 0.00000 -0.00001 1.72949 A23 1.73593 0.00000 0.00000 0.00000 0.00000 1.73593 A24 1.73599 0.00000 0.00000 0.00000 0.00000 1.73599 A25 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 A26 3.14184 0.00000 0.00000 -0.00001 -0.00001 3.14183 A27 3.14185 0.00000 0.00000 -0.00001 -0.00001 3.14184 A28 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 A29 3.14174 0.00000 -0.00002 0.00001 -0.00001 3.14173 A30 3.16043 0.00000 0.00000 0.00000 0.00001 3.16043 A31 3.16039 0.00000 0.00000 0.00000 0.00000 3.16039 A32 3.14179 0.00000 -0.00003 0.00001 -0.00002 3.14177 D1 -1.02449 0.00000 -0.00003 -0.00007 -0.00010 -1.02459 D2 -3.13750 0.00000 -0.00003 -0.00008 -0.00011 -3.13760 D3 1.03164 0.00000 -0.00003 -0.00006 -0.00009 1.03154 D4 -2.60388 0.00000 -0.00005 -0.00007 -0.00012 -2.60400 D5 1.56630 0.00000 -0.00004 -0.00008 -0.00012 1.56617 D6 -0.54776 0.00000 -0.00004 -0.00007 -0.00011 -0.54786 D7 0.55506 0.00000 -0.00005 -0.00007 -0.00012 0.55494 D8 -1.55795 0.00000 -0.00004 -0.00008 -0.00012 -1.55807 D9 2.61119 0.00000 -0.00004 -0.00007 -0.00011 2.61108 D10 2.11727 0.00000 -0.00005 -0.00007 -0.00013 2.11714 D11 0.00426 0.00000 -0.00005 -0.00008 -0.00013 0.00413 D12 -2.10979 0.00000 -0.00005 -0.00007 -0.00012 -2.10991 D13 0.00099 0.00000 0.00069 -0.00004 0.00065 0.00164 D14 -2.03535 0.00000 0.00069 -0.00005 0.00064 -2.03471 D15 2.12373 0.00000 0.00086 -0.00003 0.00083 2.12456 D16 -2.12161 0.00000 0.00067 -0.00005 0.00062 -2.12099 D17 2.12523 0.00000 0.00067 -0.00006 0.00061 2.12584 D18 0.00113 0.00000 0.00084 -0.00004 0.00080 0.00193 D19 2.03734 0.00000 0.00070 -0.00003 0.00067 2.03801 D20 0.00101 0.00000 0.00070 -0.00004 0.00065 0.00166 D21 -2.12310 0.00000 0.00087 -0.00003 0.00084 -2.12226 D22 1.02549 0.00000 0.00074 0.00003 0.00076 1.02625 D23 -1.03062 0.00000 0.00073 0.00002 0.00075 -1.02987 D24 3.13861 0.00000 0.00086 0.00003 0.00089 3.13950 D25 2.60488 0.00000 0.00075 0.00003 0.00078 2.60566 D26 0.54877 0.00000 0.00075 0.00002 0.00077 0.54954 D27 -1.56518 0.00000 0.00087 0.00004 0.00091 -1.56427 D28 -0.55406 0.00000 0.00075 0.00003 0.00078 -0.55328 D29 -2.61017 0.00000 0.00075 0.00002 0.00077 -2.60940 D30 1.55906 0.00000 0.00087 0.00003 0.00091 1.55997 D31 -2.11627 0.00000 0.00076 0.00003 0.00079 -2.11548 D32 2.11080 0.00000 0.00075 0.00002 0.00078 2.11158 D33 -0.00314 0.00000 0.00088 0.00004 0.00091 -0.00223 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-6.755254D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4449 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 2.0599 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0604 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0604 -DE/DX = 0.0 ! ! R6 R(1,16) 2.0599 -DE/DX = 0.0 ! ! R7 R(2,4) 2.2414 -DE/DX = 0.0 ! ! R8 R(2,5) 2.2404 -DE/DX = 0.0 ! ! R9 R(2,6) 2.2414 -DE/DX = 0.0 ! ! R10 R(3,7) 2.2414 -DE/DX = 0.0 ! ! R11 R(3,8) 2.2414 -DE/DX = 0.0 ! ! R12 R(3,9) 2.2404 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1733 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1727 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1727 -DE/DX = 0.0 ! ! R16 R(16,17) 1.1722 -DE/DX = 0.0 ! ! A1 A(2,1,10) 88.6956 -DE/DX = 0.0 ! ! A2 A(2,1,12) 90.0269 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.9956 -DE/DX = 0.0 ! ! A4 A(2,1,16) 91.3047 -DE/DX = 0.0 ! ! A5 A(3,1,10) 88.6951 -DE/DX = 0.0 ! ! A6 A(3,1,12) 90.0217 -DE/DX = 0.0 ! ! A7 A(3,1,14) 90.0011 -DE/DX = 0.0 ! ! A8 A(3,1,16) 91.3046 -DE/DX = 0.0 ! ! A9 A(10,1,12) 90.493 -DE/DX = 0.0 ! ! A10 A(10,1,14) 90.5014 -DE/DX = 0.0 ! ! A11 A(12,1,16) 89.4975 -DE/DX = 0.0 ! ! A12 A(14,1,16) 89.5081 -DE/DX = 0.0 ! ! A13 A(1,2,4) 117.2741 -DE/DX = 0.0 ! ! A14 A(1,2,5) 120.341 -DE/DX = 0.0 ! ! A15 A(1,2,6) 117.3235 -DE/DX = 0.0 ! ! A16 A(4,2,5) 99.4599 -DE/DX = 0.0 ! ! A17 A(4,2,6) 99.0929 -DE/DX = 0.0 ! ! A18 A(5,2,6) 99.467 -DE/DX = 0.0 ! ! A19 A(1,3,7) 117.277 -DE/DX = 0.0 ! ! A20 A(1,3,8) 117.3193 -DE/DX = 0.0 ! ! A21 A(1,3,9) 120.3424 -DE/DX = 0.0 ! ! A22 A(7,3,8) 99.093 -DE/DX = 0.0 ! ! A23 A(7,3,9) 99.4616 -DE/DX = 0.0 ! ! A24 A(8,3,9) 99.4651 -DE/DX = 0.0 ! ! A25 L(1,10,11,2,-1) 179.9999 -DE/DX = 0.0 ! ! A26 L(1,12,13,2,-1) 180.0141 -DE/DX = 0.0 ! ! A27 L(1,14,15,3,-1) 180.0148 -DE/DX = 0.0 ! ! A28 L(1,16,17,3,-1) 179.9996 -DE/DX = 0.0 ! ! A29 L(1,10,11,2,-2) 180.0084 -DE/DX = 0.0 ! ! A30 L(1,12,13,2,-2) 181.079 -DE/DX = 0.0 ! ! A31 L(1,14,15,3,-2) 181.0767 -DE/DX = 0.0 ! ! A32 L(1,16,17,3,-2) 180.0113 -DE/DX = 0.0 ! ! D1 D(10,1,2,4) -58.6991 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) -179.7653 -DE/DX = 0.0 ! ! D3 D(10,1,2,6) 59.1085 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) -149.1916 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) 89.7421 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -31.3841 -DE/DX = 0.0 ! ! D7 D(14,1,2,4) 31.8025 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) -89.2638 -DE/DX = 0.0 ! ! D9 D(14,1,2,6) 149.61 -DE/DX = 0.0 ! ! D10 D(16,1,2,4) 121.3104 -DE/DX = 0.0 ! ! D11 D(16,1,2,5) 0.2441 -DE/DX = 0.0 ! ! D12 D(16,1,2,6) -120.8821 -DE/DX = 0.0 ! ! D13 D(4,2,3,7) 0.0567 -DE/DX = 0.0 ! ! D14 D(4,2,3,8) -116.6169 -DE/DX = 0.0 ! ! D15 D(4,2,3,9) 121.681 -DE/DX = 0.0 ! ! D16 D(5,2,3,7) -121.5595 -DE/DX = 0.0 ! ! D17 D(5,2,3,8) 121.7669 -DE/DX = 0.0 ! ! D18 D(5,2,3,9) 0.0648 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) 116.7312 -DE/DX = 0.0 ! ! D20 D(6,2,3,8) 0.0576 -DE/DX = 0.0 ! ! D21 D(6,2,3,9) -121.6445 -DE/DX = 0.0 ! ! D22 D(10,1,3,7) 58.7562 -DE/DX = 0.0 ! ! D23 D(10,1,3,8) -59.0504 -DE/DX = 0.0 ! ! D24 D(10,1,3,9) 179.8293 -DE/DX = 0.0 ! ! D25 D(12,1,3,7) 149.2488 -DE/DX = 0.0 ! ! D26 D(12,1,3,8) 31.4423 -DE/DX = 0.0 ! ! D27 D(12,1,3,9) -89.6781 -DE/DX = 0.0 ! ! D28 D(14,1,3,7) -31.7453 -DE/DX = 0.0 ! ! D29 D(14,1,3,8) -149.5518 -DE/DX = 0.0 ! ! D30 D(14,1,3,9) 89.3278 -DE/DX = 0.0 ! ! D31 D(16,1,3,7) -121.2533 -DE/DX = 0.0 ! ! D32 D(16,1,3,8) 120.9402 -DE/DX = 0.0 ! ! D33 D(16,1,3,9) -0.1802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000277 -0.026278 0.026740 2 15 0 2.444365 -0.002771 -0.003751 3 15 0 -2.444120 0.028907 -0.021526 4 17 0 3.451527 -0.446145 -1.956447 5 17 0 3.606085 -1.377585 1.330272 6 17 0 3.460831 1.933554 0.487460 7 17 0 -3.442871 -0.403388 -1.981014 8 17 0 -3.438756 1.978849 0.460441 9 17 0 -3.633271 -1.329146 1.305473 10 6 0 0.014488 1.444160 -1.415756 11 8 0 0.022900 2.281818 -2.237309 12 6 0 0.003504 1.403877 1.509954 13 8 0 0.005528 2.205597 2.365742 14 6 0 -0.004309 -1.481962 -1.431437 15 8 0 -0.006702 -2.322294 -2.249356 16 6 0 -0.015052 -1.496505 1.469506 17 8 0 -0.023468 -2.333016 2.290636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444944 0.000000 3 P 2.444943 4.888620 0.000000 4 Cl 4.003032 2.241423 6.223202 0.000000 5 Cl 4.065842 2.240385 6.356930 3.419648 0.000000 6 Cl 4.004057 2.241394 6.225367 3.411119 3.419806 7 Cl 4.003091 6.223311 2.241422 6.894574 7.848659 8 Cl 4.003969 6.225222 2.241398 7.694019 7.851881 9 Cl 4.065867 6.356964 2.240384 7.849470 7.239560 10 C 2.059903 3.160960 3.160944 3.959651 5.329398 11 O 3.233228 4.008942 4.008926 4.390461 6.241641 12 C 2.060408 3.198087 3.197943 5.227560 4.554932 13 O 3.232991 4.054541 4.054356 6.130902 5.184149 14 C 2.060415 3.197232 3.197382 3.645731 4.546743 15 O 3.233008 4.053475 4.053687 3.945260 5.172856 16 C 2.059942 3.232717 3.232713 4.985737 3.625763 17 O 3.232151 4.096883 4.096869 5.802895 3.874119 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.695177 0.000000 8 Cl 6.899788 3.411124 0.000000 9 Cl 7.851155 3.419690 3.419758 0.000000 10 C 3.967243 3.960591 3.966220 5.329396 0.000000 11 O 4.400571 4.391763 4.399171 6.241631 1.173325 12 C 3.644058 5.227864 3.644342 4.553830 2.926008 13 O 3.942216 6.131276 3.942674 5.182609 3.857407 14 C 5.230211 3.645417 5.229898 4.547900 2.926224 15 O 6.134019 3.944802 6.133663 5.174472 3.857656 16 C 4.981112 4.985071 4.981772 3.625800 4.119844 17 O 5.796154 5.801963 5.797067 3.874142 5.292054 11 12 13 14 15 11 O 0.000000 12 C 3.848785 0.000000 13 O 4.603715 1.172660 0.000000 14 C 3.849182 4.120668 5.293085 0.000000 15 O 4.604222 5.293096 6.465375 1.172670 0.000000 16 C 5.293170 2.900724 3.809098 2.900999 3.809452 17 O 6.465379 3.817664 4.539327 3.818178 4.540035 16 17 16 C 0.000000 17 O 1.172210 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 0.000000 0.056966 -0.000800 2 15 0 2.444310 0.001298 -0.000069 3 15 0 -2.444309 0.001308 0.000025 4 17 0 3.447248 -1.050075 1.706597 5 17 0 3.619762 1.908558 0.000512 6 17 0 3.449952 -1.051019 -1.704522 7 17 0 -3.447325 -1.048334 1.707708 8 17 0 -3.449836 -1.052770 -1.703412 9 17 0 -3.619798 1.908543 -0.001506 10 6 0 -0.000013 -2.002920 0.007389 11 8 0 -0.000019 -3.176237 0.011921 12 6 0 -0.000133 0.066505 -2.061187 13 8 0 -0.000216 0.088816 -3.233634 14 6 0 0.000138 0.083186 2.059448 15 8 0 0.000239 0.114958 3.231688 16 6 0 0.000002 2.116890 -0.009330 17 8 0 -0.000005 3.289089 -0.014358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991642 0.1332374 0.1331264 ********************************************************************** 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 -- -19.28397 -19.28306 -19.28305 -19.28278 -10.37113 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53008 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20138 -1.20051 -1.19991 Alpha occ. eigenvalues -- -1.19973 -0.90487 -0.90413 -0.85127 -0.85126 Alpha occ. eigenvalues -- -0.85063 -0.85062 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59712 -0.59683 -0.52215 -0.51371 Alpha occ. eigenvalues -- -0.50928 -0.50727 -0.50695 -0.50441 -0.50127 Alpha occ. eigenvalues -- -0.50111 -0.49714 -0.49043 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46717 -0.46513 -0.46468 -0.44295 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37768 -0.37754 -0.37749 -0.37742 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35847 -0.35844 -0.35794 Alpha occ. eigenvalues -- -0.35265 -0.35259 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29419 Alpha virt. eigenvalues -- -0.18306 -0.16607 -0.14272 -0.14196 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10065 -0.10029 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00914 0.01919 0.01938 0.02444 0.04423 Alpha virt. eigenvalues -- 0.19278 0.21688 0.21823 0.22081 0.22380 Alpha virt. eigenvalues -- 0.26682 0.27161 0.29709 0.29757 0.30810 Alpha virt. eigenvalues -- 0.31685 0.32353 0.34949 0.34996 0.37039 Alpha virt. eigenvalues -- 0.42288 0.43771 0.43855 0.45962 0.46556 Alpha virt. eigenvalues -- 0.49122 0.50131 0.52818 0.53589 0.54353 Alpha virt. eigenvalues -- 0.56081 0.56099 0.56866 0.62378 0.62955 Alpha virt. eigenvalues -- 0.64068 0.64105 0.65721 0.66252 0.66305 Alpha virt. eigenvalues -- 0.66336 0.66766 0.67494 0.68162 0.68892 Alpha virt. eigenvalues -- 0.71656 0.72027 0.72225 0.72358 0.72457 Alpha virt. eigenvalues -- 0.73576 0.76087 0.76405 0.77716 0.78497 Alpha virt. eigenvalues -- 0.78755 0.79063 0.79700 0.80232 0.82240 Alpha virt. eigenvalues -- 0.82787 0.86432 0.89052 0.89336 0.91805 Alpha virt. eigenvalues -- 0.92694 1.16135 1.20548 1.20924 1.66935 Alpha virt. eigenvalues -- 1.74720 1.74880 1.76676 6.01880 6.17135 Alpha virt. eigenvalues -- 6.27247 6.56734 6.78072 7.88003 12.42750 Alpha virt. eigenvalues -- 15.96762 17.25092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315753 -0.009362 -0.009361 -0.057864 -0.052776 -0.057787 2 P -0.009362 4.253896 -0.004781 0.162510 0.167371 0.162585 3 P -0.009361 -0.004781 4.253896 0.000047 0.000031 0.000047 4 Cl -0.057864 0.162510 0.000047 7.078880 -0.033752 -0.034079 5 Cl -0.052776 0.167371 0.000031 -0.033752 7.064094 -0.033745 6 Cl -0.057787 0.162585 0.000047 -0.034079 -0.033745 7.078656 7 Cl -0.057858 0.000047 0.162519 0.000000 0.000000 0.000000 8 Cl -0.057794 0.000047 0.162575 0.000000 0.000000 0.000000 9 Cl -0.052775 0.000031 0.167372 0.000000 0.000000 0.000000 10 C 0.008418 -0.008915 -0.008916 0.001936 0.000066 0.001919 11 O 0.010361 -0.001146 -0.001146 0.000059 0.000000 0.000058 12 C -0.017845 -0.005987 -0.006000 0.000135 0.000674 0.002290 13 O 0.009869 -0.001146 -0.001145 0.000000 0.000006 0.000027 14 C -0.017205 -0.006051 -0.006038 0.002289 0.000684 0.000133 15 O 0.009873 -0.001145 -0.001145 0.000029 0.000007 0.000000 16 C -0.055492 -0.003912 -0.003912 0.000319 0.002669 0.000322 17 O 0.010146 -0.001186 -0.001186 0.000000 -0.000014 0.000000 7 8 9 10 11 12 1 Mo -0.057858 -0.057794 -0.052775 0.008418 0.010361 -0.017845 2 P 0.000047 0.000047 0.000031 -0.008915 -0.001146 -0.005987 3 P 0.162519 0.162575 0.167372 -0.008916 -0.001146 -0.006000 4 Cl 0.000000 0.000000 0.000000 0.001936 0.000059 0.000135 5 Cl 0.000000 0.000000 0.000000 0.000066 0.000000 0.000674 6 Cl 0.000000 0.000000 0.000000 0.001919 0.000058 0.002290 7 Cl 7.078857 -0.034079 -0.033749 0.001935 0.000059 0.000135 8 Cl -0.034079 7.078682 -0.033749 0.001921 0.000059 0.002292 9 Cl -0.033749 -0.033749 7.064090 0.000066 0.000000 0.000676 10 C 0.001935 0.001921 0.000066 5.289705 0.594666 0.011855 11 O 0.000059 0.000059 0.000000 0.594666 7.483541 -0.000358 12 C 0.000135 0.002292 0.000676 0.011855 -0.000358 5.330757 13 O 0.000000 0.000027 0.000006 -0.000246 0.000030 0.596415 14 C 0.002287 0.000133 0.000683 0.011899 -0.000353 -0.012643 15 O 0.000028 0.000000 0.000007 -0.000244 0.000030 0.000029 16 C 0.000319 0.000321 0.002669 -0.012339 0.000029 0.007413 17 O 0.000000 0.000000 -0.000014 0.000028 0.000000 -0.000549 13 14 15 16 17 1 Mo 0.009869 -0.017205 0.009873 -0.055492 0.010146 2 P -0.001146 -0.006051 -0.001145 -0.003912 -0.001186 3 P -0.001145 -0.006038 -0.001145 -0.003912 -0.001186 4 Cl 0.000000 0.002289 0.000029 0.000319 0.000000 5 Cl 0.000006 0.000684 0.000007 0.002669 -0.000014 6 Cl 0.000027 0.000133 0.000000 0.000322 0.000000 7 Cl 0.000000 0.002287 0.000028 0.000319 0.000000 8 Cl 0.000027 0.000133 0.000000 0.000321 0.000000 9 Cl 0.000006 0.000683 0.000007 0.002669 -0.000014 10 C -0.000246 0.011899 -0.000244 -0.012339 0.000028 11 O 0.000030 -0.000353 0.000030 0.000029 0.000000 12 C 0.596415 -0.012643 0.000029 0.007413 -0.000549 13 O 7.478355 0.000029 0.000000 -0.000640 0.000042 14 C 0.000029 5.329842 0.596383 0.007461 -0.000545 15 O 0.000000 0.596383 7.478452 -0.000638 0.000042 16 C -0.000640 0.007461 -0.000638 5.382128 0.597784 17 O 0.000042 -0.000545 0.000042 0.597784 7.473183 Mulliken atomic charges: 1 1 Mo 0.081699 2 P 0.297143 3 P 0.297143 4 Cl -0.120509 5 Cl -0.115315 6 Cl -0.120425 7 Cl -0.120501 8 Cl -0.120435 9 Cl -0.115313 10 C 0.106245 11 O -0.085889 12 C 0.090710 13 O -0.081629 14 C 0.091012 15 O -0.081705 16 C 0.075497 17 O -0.077728 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081699 2 P 0.297143 3 P 0.297143 4 Cl -0.120509 5 Cl -0.115315 6 Cl -0.120425 7 Cl -0.120501 8 Cl -0.120435 9 Cl -0.115313 10 C 0.106245 11 O -0.085889 12 C 0.090710 13 O -0.081629 14 C 0.091012 15 O -0.081705 16 C 0.075497 17 O -0.077728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.3270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3045 Z= -0.0042 Tot= 0.3045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6819 YY= -173.1393 ZZ= -173.2918 XY= -0.0002 XZ= -0.0007 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3109 YY= 2.2317 ZZ= 2.0792 XY= -0.0002 XZ= -0.0007 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.3345 ZZZ= -0.0108 XYY= 0.0001 XXY= 1.8966 XXZ= -0.0247 XZZ= -0.0001 YZZ= 1.9951 YYZ= 0.0012 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.7115 YYYY= -2111.3448 ZZZZ= -2105.2570 XXXY= -0.0016 XXXZ= 0.0027 YYYX= -0.0007 YYYZ= 0.8086 ZZZX= -0.0087 ZZZY= -0.8009 XXYY= -1428.1653 XXZZ= -1430.2574 YYZZ= -636.6132 XXYZ= 0.0176 YYXZ= -0.0004 ZZXY= -0.0003 N-N= 9.960034709052D+02 E-N=-3.394772559329D+03 KE= 5.115343088592D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\29-N ov-2011\0\\# opt rb3lyp/lanl2dz geom=connectivity int=ultrafine scf=co nver=9\\Title Card Required\\0,1\Mo,-0.000276781,-0.0262782231,0.02674 00204\P,2.4443645006,-0.0027707679,-0.0037508006\P,-2.4441201862,0.028 9073953,-0.0215264703\Cl,3.4515268067,-0.4461447842,-1.9564470819\Cl,3 .6060847972,-1.377585036,1.3302719255\Cl,3.4608308134,1.9335537898,0.4 874602576\Cl,-3.4428708592,-0.4033877339,-1.9810137557\Cl,-3.438755752 3,1.9788488339,0.4604409452\Cl,-3.6332710522,-1.329146344,1.3054734259 \C,0.0144880292,1.444159897,-1.4157556854\O,0.022900023,2.2818176129,- 2.2373094915\C,0.0035042756,1.4038769174,1.5099544824\O,0.0055281627,2 .2055967595,2.365741924\C,-0.0043089413,-1.4819616982,-1.4314368161\O, -0.0067021522,-2.3222935915,-2.2493560219\C,-0.0150518263,-1.496505493 9,1.4695056491\O,-0.0234681676,-2.3330160031,2.2906357032\\Version=EM6 4L-G09RevB.01\State=1-A\HF=-623.5760311\RMSD=7.466e-10\RMSF=1.285e-06\ Dipole=-0.0008558,-0.0846771,0.0847368\Quadrupole=-3.2047692,1.6047239 ,1.6000452,0.0319014,-0.0174936,-0.0565274\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 1 hours 13 minutes 43.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 14:38:18 2011.