Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18276/Gau-4924.inp -scrdir=/home/scan-user-1/run/18276/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 4925. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 22-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3047046.cx1/rwf ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- transMo(CO)4(PCl3)2_1 optimisation ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0. 0.00013 C 0. 0. 2.10874 C 0. 0. -2.10847 C 2.01443 0.62321 0.00009 O 3.15435 0.97235 0.00006 O 0. 0. -3.30061 O 0. 0. 3.30088 P -0.7 2.38006 0.00004 Cl 0.04064 3.80675 -1.9805 Cl -0.05144 3.78531 1.6192 Cl -3.02522 2.98844 -0.00359 P 0.7 -2.38006 0.00004 Cl 1.9422 -3.25671 1.62269 Cl 1.95119 -3.2387 -1.97597 Cl -1.03755 -4.14875 -0.07396 C -2.01443 -0.62321 0.00009 O -3.15435 -0.97235 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1086 estimate D2E/DX2 ! ! R2 R(1,3) 2.1086 estimate D2E/DX2 ! ! R3 R(1,4) 2.1086 estimate D2E/DX2 ! ! R4 R(1,8) 2.4809 estimate D2E/DX2 ! ! R5 R(1,12) 2.4809 estimate D2E/DX2 ! ! R6 R(1,16) 2.1086 estimate D2E/DX2 ! ! R7 R(2,7) 1.1921 estimate D2E/DX2 ! ! R8 R(3,6) 1.1921 estimate D2E/DX2 ! ! R9 R(4,5) 1.1922 estimate D2E/DX2 ! ! R10 R(8,9) 2.5508 estimate D2E/DX2 ! ! R11 R(8,10) 2.2399 estimate D2E/DX2 ! ! R12 R(8,11) 2.4035 estimate D2E/DX2 ! ! R13 R(12,13) 2.2236 estimate D2E/DX2 ! ! R14 R(12,14) 2.4914 estimate D2E/DX2 ! ! R15 R(12,15) 2.4805 estimate D2E/DX2 ! ! R16 R(16,17) 1.1922 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0011 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0022 estimate D2E/DX2 ! ! A3 A(2,1,12) 90.0022 estimate D2E/DX2 ! ! A4 A(2,1,16) 90.0011 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.9989 estimate D2E/DX2 ! ! A6 A(3,1,8) 89.9978 estimate D2E/DX2 ! ! A7 A(3,1,12) 89.9978 estimate D2E/DX2 ! ! A8 A(3,1,16) 89.9989 estimate D2E/DX2 ! ! A9 A(4,1,8) 89.1986 estimate D2E/DX2 ! ! A10 A(4,1,12) 90.8014 estimate D2E/DX2 ! ! A11 A(8,1,16) 90.8014 estimate D2E/DX2 ! ! A12 A(12,1,16) 89.1986 estimate D2E/DX2 ! ! A13 A(1,8,9) 117.0448 estimate D2E/DX2 ! ! A14 A(1,8,10) 121.3428 estimate D2E/DX2 ! ! A15 A(1,8,11) 121.0516 estimate D2E/DX2 ! ! A16 A(9,8,10) 97.2559 estimate D2E/DX2 ! ! A17 A(9,8,11) 97.9412 estimate D2E/DX2 ! ! A18 A(10,8,11) 97.0313 estimate D2E/DX2 ! ! A19 A(1,12,13) 122.3995 estimate D2E/DX2 ! ! A20 A(1,12,14) 118.1875 estimate D2E/DX2 ! ! A21 A(1,12,15) 119.1054 estimate D2E/DX2 ! ! A22 A(13,12,14) 99.3431 estimate D2E/DX2 ! ! A23 A(13,12,15) 97.5838 estimate D2E/DX2 ! ! A24 A(14,12,15) 94.7255 estimate D2E/DX2 ! ! A25 L(1,2,7,8,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,6,8,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,5,8,-1) 180.1614 estimate D2E/DX2 ! ! A28 L(1,16,17,12,-1) 180.1614 estimate D2E/DX2 ! ! A29 L(1,2,7,8,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,3,6,8,-2) 180.0 estimate D2E/DX2 ! ! A31 L(1,4,5,8,-2) 180.0004 estimate D2E/DX2 ! ! A32 L(1,16,17,12,-2) 180.0004 estimate D2E/DX2 ! ! D1 D(2,1,8,9) 150.6626 estimate D2E/DX2 ! ! D2 D(2,1,8,10) 32.1758 estimate D2E/DX2 ! ! D3 D(2,1,8,11) -90.0996 estimate D2E/DX2 ! ! D4 D(3,1,8,9) -29.3374 estimate D2E/DX2 ! ! D5 D(3,1,8,10) -147.8242 estimate D2E/DX2 ! ! D6 D(3,1,8,11) 89.9004 estimate D2E/DX2 ! ! D7 D(4,1,8,9) 60.6614 estimate D2E/DX2 ! ! D8 D(4,1,8,10) -57.8253 estimate D2E/DX2 ! ! D9 D(4,1,8,11) 179.8992 estimate D2E/DX2 ! ! D10 D(16,1,8,9) -119.3363 estimate D2E/DX2 ! ! D11 D(16,1,8,10) 122.177 estimate D2E/DX2 ! ! D12 D(16,1,8,11) -0.0985 estimate D2E/DX2 ! ! D13 D(9,8,12,13) 120.4641 estimate D2E/DX2 ! ! D14 D(9,8,12,14) -3.4702 estimate D2E/DX2 ! ! D15 D(9,8,12,15) -117.3801 estimate D2E/DX2 ! ! D16 D(10,8,12,13) 1.9775 estimate D2E/DX2 ! ! D17 D(10,8,12,14) -121.9568 estimate D2E/DX2 ! ! D18 D(10,8,12,15) 124.1333 estimate D2E/DX2 ! ! D19 D(11,8,12,13) -120.3 estimate D2E/DX2 ! ! D20 D(11,8,12,14) 115.7657 estimate D2E/DX2 ! ! D21 D(11,8,12,15) 1.8558 estimate D2E/DX2 ! ! D22 D(2,1,12,13) -30.1984 estimate D2E/DX2 ! ! D23 D(2,1,12,14) -154.1328 estimate D2E/DX2 ! ! D24 D(2,1,12,15) 91.9555 estimate D2E/DX2 ! ! D25 D(3,1,12,13) 149.8016 estimate D2E/DX2 ! ! D26 D(3,1,12,14) 25.8672 estimate D2E/DX2 ! ! D27 D(3,1,12,15) -88.0445 estimate D2E/DX2 ! ! D28 D(4,1,12,13) 59.8028 estimate D2E/DX2 ! ! D29 D(4,1,12,14) -64.1316 estimate D2E/DX2 ! ! D30 D(4,1,12,15) -178.0433 estimate D2E/DX2 ! ! D31 D(16,1,12,13) -120.1995 estimate D2E/DX2 ! ! D32 D(16,1,12,14) 115.8661 estimate D2E/DX2 ! ! D33 D(16,1,12,15) 1.9544 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 0.000000 0.000000 0.000134 2 6 0 0.000000 0.000000 2.108738 3 6 0 0.000000 0.000000 -2.108467 4 6 0 2.014431 0.623208 0.000092 5 8 0 3.154353 0.972352 0.000062 6 8 0 0.000000 0.000000 -3.300606 7 8 0 0.000000 0.000000 3.300875 8 15 0 -0.700004 2.380064 0.000038 9 17 0 0.040642 3.806750 -1.980505 10 17 0 -0.051444 3.785308 1.619196 11 17 0 -3.025219 2.988442 -0.003591 12 15 0 0.700004 -2.380064 0.000038 13 17 0 1.942203 -3.256715 1.622686 14 17 0 1.951193 -3.238696 -1.975967 15 17 0 -1.037549 -4.148753 -0.073964 16 6 0 -2.014431 -0.623208 0.000092 17 8 0 -3.154353 -0.972352 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108604 0.000000 3 C 2.108601 4.217205 0.000000 4 C 2.108630 2.982064 2.982003 0.000000 5 O 3.300820 3.916877 3.916798 1.192193 0.000000 6 O 3.300740 5.409344 1.192139 3.916750 4.667957 7 O 3.300741 1.192137 5.409342 3.916821 4.668059 8 P 2.480869 3.255968 3.255841 3.233373 4.103379 9 Cl 4.291378 5.587030 3.809117 4.237162 4.653134 10 Cl 4.117349 3.817178 5.312878 4.109527 4.561957 11 Cl 4.252382 4.748123 4.744812 5.567083 6.500134 12 P 2.480869 3.255968 3.255841 3.278317 4.154819 13 Cl 4.124441 3.822903 5.319760 4.206165 4.689053 14 Cl 4.266296 5.566069 3.783367 4.338561 4.804707 15 Cl 4.277166 4.801338 4.735806 5.664952 6.618401 16 C 2.108630 2.982064 2.982003 4.217260 5.409449 17 O 3.300820 3.916877 3.916798 5.409449 6.601640 6 7 8 9 10 6 O 0.000000 7 O 6.601481 0.000000 8 P 4.129039 4.129193 0.000000 9 Cl 4.029350 6.510450 2.550791 0.000000 10 Cl 6.207709 4.142372 2.239869 3.600942 0.000000 11 Cl 5.380803 5.385372 2.403489 3.738625 3.480197 12 P 4.129039 4.129193 4.961738 6.529469 6.418579 13 Cl 6.214270 4.146644 6.433313 8.154229 7.318792 14 Cl 4.006367 6.491638 6.519502 7.299900 8.140785 15 Cl 5.357226 5.447770 6.537955 8.251509 8.172424 16 C 3.916750 3.916821 3.278317 5.269783 5.090170 17 O 4.667957 4.668059 4.154819 6.080333 5.906350 11 12 13 14 15 11 Cl 0.000000 12 P 6.534383 0.000000 13 Cl 8.143834 2.223637 0.000000 14 Cl 8.211711 2.491449 3.598709 0.000000 15 Cl 7.409138 2.480489 3.543060 3.657649 0.000000 16 C 3.750430 3.233373 5.022262 5.145072 3.659132 17 O 3.962900 4.103379 5.816021 5.925167 3.817834 16 17 16 C 0.000000 17 O 1.192193 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 -0.001220 -0.032374 0.050865 2 6 0 -0.007849 -1.548823 1.515976 3 6 0 0.005409 1.484072 -1.414244 4 6 0 -0.072472 1.432116 1.566289 5 8 0 -0.109400 2.260193 2.423172 6 8 0 0.009156 2.341425 -2.242572 7 8 0 -0.011597 -2.406175 2.344302 8 15 0 -2.481590 -0.060844 0.010037 9 17 0 -3.656914 2.123482 -0.584835 10 17 0 -3.671772 -0.530964 1.848370 11 17 0 -3.680283 -1.503010 -1.493310 12 15 0 2.479150 -0.003767 0.091559 13 17 0 3.646631 -0.500936 1.917585 14 17 0 3.642927 2.096469 -0.573234 15 17 0 3.728598 -1.441471 -1.497375 16 6 0 0.070031 -1.496805 -1.464618 17 8 0 0.106959 -2.324838 -2.321543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2775766 0.1234677 0.1218773 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 964.5484352792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3138 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -623.534793056 A.U. after 25 cycles Convg = 0.3873D-09 -V/T = 2.2212 ********************************************************************** 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 -- -19.29726 -19.29707 -19.29674 -19.29617 -10.38975 Alpha occ. eigenvalues -- -10.38957 -10.38860 -10.38783 -2.55259 -1.58169 Alpha occ. eigenvalues -- -1.57477 -1.57368 -1.20183 -1.20129 -1.19996 Alpha occ. eigenvalues -- -1.19921 -0.89109 -0.88754 -0.83791 -0.82887 Alpha occ. eigenvalues -- -0.81639 -0.81164 -0.68654 -0.67334 -0.63271 Alpha occ. eigenvalues -- -0.61839 -0.60974 -0.60949 -0.52795 -0.51628 Alpha occ. eigenvalues -- -0.51454 -0.50961 -0.50908 -0.50636 -0.50548 Alpha occ. eigenvalues -- -0.50532 -0.50102 -0.49552 -0.47243 -0.46745 Alpha occ. eigenvalues -- -0.46206 -0.45712 -0.44358 -0.43752 -0.43080 Alpha occ. eigenvalues -- -0.42707 -0.37630 -0.37478 -0.37271 -0.36762 Alpha occ. eigenvalues -- -0.35415 -0.35292 -0.34924 -0.34582 -0.34280 Alpha occ. eigenvalues -- -0.33813 -0.33686 -0.33662 -0.30830 -0.30737 Alpha occ. eigenvalues -- -0.30541 Alpha virt. eigenvalues -- -0.21891 -0.19530 -0.18365 -0.16033 -0.14782 Alpha virt. eigenvalues -- -0.12926 -0.11868 -0.11815 -0.11272 -0.10865 Alpha virt. eigenvalues -- -0.07262 -0.06275 -0.06251 -0.05352 -0.03739 Alpha virt. eigenvalues -- -0.02477 0.01387 0.01499 0.02482 0.03512 Alpha virt. eigenvalues -- 0.18186 0.19196 0.21205 0.21448 0.21718 Alpha virt. eigenvalues -- 0.26085 0.26193 0.26671 0.26875 0.28781 Alpha virt. eigenvalues -- 0.30683 0.31540 0.33737 0.33975 0.35630 Alpha virt. eigenvalues -- 0.40798 0.41550 0.42731 0.44973 0.45934 Alpha virt. eigenvalues -- 0.47159 0.49772 0.50104 0.50559 0.52956 Alpha virt. eigenvalues -- 0.54100 0.54224 0.55930 0.61056 0.61160 Alpha virt. eigenvalues -- 0.62677 0.62899 0.64947 0.65716 0.66589 Alpha virt. eigenvalues -- 0.66843 0.66992 0.67511 0.67685 0.69232 Alpha virt. eigenvalues -- 0.69951 0.70912 0.71148 0.71584 0.72463 Alpha virt. eigenvalues -- 0.72749 0.73876 0.75143 0.76492 0.76747 Alpha virt. eigenvalues -- 0.77259 0.77511 0.78144 0.78262 0.79753 Alpha virt. eigenvalues -- 0.80892 0.83183 0.86040 0.87032 0.89713 Alpha virt. eigenvalues -- 0.90200 1.12371 1.16033 1.16998 1.62307 Alpha virt. eigenvalues -- 1.72338 1.72451 1.73739 5.70418 5.78691 Alpha virt. eigenvalues -- 5.86508 6.21764 6.24869 7.65977 10.90203 Alpha virt. eigenvalues -- 14.80493 16.07605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.900464 0.036977 0.026538 0.050895 0.004970 0.005789 2 C 0.036977 5.270348 -0.010212 0.008191 -0.000332 0.000016 3 C 0.026538 -0.010212 5.274378 0.007561 -0.000296 0.593254 4 C 0.050895 0.008191 0.007561 5.245111 0.592572 -0.000235 5 O 0.004970 -0.000332 -0.000296 0.592572 7.492350 0.000023 6 O 0.005789 0.000016 0.593254 -0.000235 0.000023 7.480845 7 O 0.003488 0.593475 0.000017 -0.000248 0.000024 0.000000 8 P 0.073195 -0.006483 -0.003056 -0.006109 -0.000802 -0.000903 9 Cl -0.021845 0.000049 0.003818 0.001079 0.000011 -0.000190 10 Cl -0.048799 0.002273 0.000124 0.001562 0.000034 0.000000 11 Cl -0.029790 0.000290 0.000397 0.000043 0.000000 0.000003 12 P 0.072263 -0.006212 -0.003458 -0.003796 -0.000794 -0.000871 13 Cl -0.050738 0.002530 0.000119 0.001201 0.000035 0.000000 14 Cl -0.025051 0.000048 0.003781 0.000634 0.000021 -0.000206 15 Cl -0.024072 0.000197 0.000331 0.000025 0.000000 0.000003 16 C 0.009695 0.004010 0.002727 -0.010169 0.000016 -0.000375 17 O 0.003876 -0.000308 -0.000272 0.000017 0.000000 0.000024 7 8 9 10 11 12 1 Mo 0.003488 0.073195 -0.021845 -0.048799 -0.029790 0.072263 2 C 0.593475 -0.006483 0.000049 0.002273 0.000290 -0.006212 3 C 0.000017 -0.003056 0.003818 0.000124 0.000397 -0.003458 4 C -0.000248 -0.006109 0.001079 0.001562 0.000043 -0.003796 5 O 0.000024 -0.000802 0.000011 0.000034 0.000000 -0.000794 6 O 0.000000 -0.000903 -0.000190 0.000000 0.000003 -0.000871 7 O 7.493585 -0.000829 0.000000 0.000045 0.000003 -0.000832 8 P -0.000829 4.084037 0.165492 0.159073 0.171614 -0.004340 9 Cl 0.000000 0.165492 7.060235 -0.020248 -0.013952 0.000016 10 Cl 0.000045 0.159073 -0.020248 7.043703 -0.027996 0.000021 11 Cl 0.000003 0.171614 -0.013952 -0.027996 7.035369 0.000015 12 P -0.000832 -0.004340 0.000016 0.000021 0.000015 4.085082 13 Cl 0.000037 0.000020 0.000000 0.000000 0.000000 0.157465 14 Cl 0.000000 0.000016 0.000000 0.000000 0.000000 0.167722 15 Cl 0.000003 0.000015 0.000000 0.000000 0.000000 0.171146 16 C -0.000364 -0.002660 0.000133 0.000246 0.003707 -0.004247 17 O 0.000025 -0.000943 0.000000 0.000000 -0.000179 -0.001049 13 14 15 16 17 1 Mo -0.050738 -0.025051 -0.024072 0.009695 0.003876 2 C 0.002530 0.000048 0.000197 0.004010 -0.000308 3 C 0.000119 0.003781 0.000331 0.002727 -0.000272 4 C 0.001201 0.000634 0.000025 -0.010169 0.000017 5 O 0.000035 0.000021 0.000000 0.000016 0.000000 6 O 0.000000 -0.000206 0.000003 -0.000375 0.000024 7 O 0.000037 0.000000 0.000003 -0.000364 0.000025 8 P 0.000020 0.000016 0.000015 -0.002660 -0.000943 9 Cl 0.000000 0.000000 0.000000 0.000133 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000246 0.000000 11 Cl 0.000000 0.000000 0.000000 0.003707 -0.000179 12 P 0.157465 0.167722 0.171146 -0.004247 -0.001049 13 Cl 7.039026 -0.020698 -0.023956 0.000298 0.000000 14 Cl -0.020698 7.050886 -0.016799 0.000188 0.000000 15 Cl -0.023956 -0.016799 7.045563 0.005022 -0.000479 16 C 0.000298 0.000188 0.005022 5.296370 0.595999 17 O 0.000000 0.000000 -0.000479 0.595999 7.479956 Mulliken atomic charges: 1 1 Mo 0.012145 2 C 0.105143 3 C 0.104249 4 C 0.111665 5 O -0.087831 6 O -0.077175 7 O -0.088428 8 P 0.372664 9 Cl -0.174598 10 Cl -0.110038 11 Cl -0.139524 12 P 0.371869 13 Cl -0.105339 14 Cl -0.160542 15 Cl -0.156999 16 C 0.099405 17 O -0.076667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.012145 2 C 0.105143 3 C 0.104249 4 C 0.111665 5 O -0.087831 6 O -0.077175 7 O -0.088428 8 P 0.372664 9 Cl -0.174598 10 Cl -0.110038 11 Cl -0.139524 12 P 0.371869 13 Cl -0.105339 14 Cl -0.160542 15 Cl -0.156999 16 C 0.099405 17 O -0.076667 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4917.5569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0090 Y= -0.9311 Z= 1.4501 Tot= 1.7233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.2254 YY= -175.1955 ZZ= -172.0753 XY= 1.4053 XZ= 1.1475 YZ= -0.2007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3933 YY= 3.6366 ZZ= 6.7567 XY= 1.4053 XZ= 1.1475 YZ= -0.2007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4493 YYY= -5.0688 ZZZ= 1.6616 XYY= 0.7097 XXY= -12.0588 XXZ= 20.8685 XZZ= -0.0930 YZZ= 1.3512 YYZ= 2.5574 XYZ= -1.2421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7438.7860 YYYY= -2212.4642 ZZZZ= -2087.6582 XXXY= 16.6912 XXXZ= 9.2581 YYYX= 5.0418 YYYZ= 2.1939 ZZZX= 2.4771 ZZZY= -3.4429 XXYY= -1585.9493 XXZZ= -1531.0731 YYZZ= -779.5479 XXYZ= -2.8493 YYXZ= 1.8052 ZZXY= 3.0858 N-N= 9.645484352792D+02 E-N=-3.330971789961D+03 KE= 5.106078654740D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3138 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000722569 -0.000231273 0.001021812 2 6 0.000822874 0.000228039 0.023657558 3 6 0.000506490 -0.000072882 -0.031304803 4 6 0.024824280 0.006922266 0.000008196 5 8 -0.038052446 -0.011562520 0.000107410 6 8 -0.000330330 -0.000031277 0.043491798 7 8 -0.000230169 -0.000047815 -0.038927141 8 15 -0.011573204 0.023345070 -0.020414746 9 17 -0.009889707 -0.020193111 0.026281161 10 17 0.000052656 -0.004766239 -0.003439171 11 17 0.024476279 -0.007927586 -0.001102275 12 15 -0.006559899 -0.028415741 -0.023413452 13 17 -0.001079072 0.002811764 -0.002227387 14 17 -0.014939349 0.012387339 0.025245257 15 17 0.020657976 0.022719585 0.001275806 16 6 -0.029362520 -0.007882574 -0.000402242 17 8 0.041398707 0.012716954 0.000142218 ------------------------------------------------------------------- Cartesian Forces: Max 0.043491798 RMS 0.017908311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043491800 RMS 0.012069108 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. Eigenvalues --- 0.00230 0.00230 0.02692 0.02833 0.03214 Eigenvalues --- 0.03342 0.04441 0.04441 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04441 0.04441 0.06421 Eigenvalues --- 0.06422 0.08317 0.09422 0.09648 0.10136 Eigenvalues --- 0.10194 0.10194 0.11452 0.13711 0.13711 Eigenvalues --- 0.13712 0.13712 0.17094 0.17174 0.17841 Eigenvalues --- 0.18487 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08846 1.08846 1.08874 1.08875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.07120187D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.04507257 RMS(Int)= 0.00010604 Iteration 2 RMS(Cart)= 0.00016947 RMS(Int)= 0.00001326 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98468 -0.01527 0.00000 -0.05112 -0.05112 3.93356 R2 3.98468 -0.01219 0.00000 -0.04080 -0.04080 3.94388 R3 3.98473 -0.01401 0.00000 -0.04690 -0.04690 3.93783 R4 4.68816 -0.01002 0.00000 -0.04182 -0.04182 4.64635 R5 4.68816 -0.00966 0.00000 -0.04031 -0.04031 4.64785 R6 3.98473 -0.01293 0.00000 -0.04328 -0.04328 3.94145 R7 2.25281 -0.03893 0.00000 -0.02052 -0.02052 2.23229 R8 2.25282 -0.04349 0.00000 -0.02293 -0.02293 2.22989 R9 2.25292 -0.03977 0.00000 -0.02097 -0.02097 2.23195 R10 4.82030 -0.03457 0.00000 -0.16616 -0.16616 4.65414 R11 4.23274 -0.00546 0.00000 -0.01536 -0.01536 4.21738 R12 4.54194 -0.02568 0.00000 -0.09851 -0.09851 4.44343 R13 4.20207 -0.00334 0.00000 -0.00907 -0.00907 4.19300 R14 4.70816 -0.03179 0.00000 -0.14029 -0.14029 4.56787 R15 4.68745 -0.03071 0.00000 -0.13328 -0.13328 4.55417 R16 2.25292 -0.04331 0.00000 -0.02284 -0.02284 2.23008 A1 1.57082 -0.00029 0.00000 -0.00136 -0.00137 1.56944 A2 1.57084 -0.00201 0.00000 -0.00530 -0.00530 1.56553 A3 1.57084 -0.00195 0.00000 -0.00520 -0.00520 1.56563 A4 1.57082 0.00029 0.00000 0.00137 0.00139 1.57220 A5 1.57078 0.00007 0.00000 0.00011 0.00012 1.57090 A6 1.57076 0.00221 0.00000 0.00571 0.00571 1.57647 A7 1.57076 0.00176 0.00000 0.00478 0.00478 1.57554 A8 1.57078 -0.00007 0.00000 -0.00012 -0.00014 1.57064 A9 1.55681 -0.00057 0.00000 -0.00242 -0.00244 1.55437 A10 1.58478 -0.00245 0.00000 -0.00628 -0.00630 1.57849 A11 1.58478 -0.00064 0.00000 -0.00006 -0.00004 1.58474 A12 1.55681 0.00366 0.00000 0.00876 0.00878 1.56559 A13 2.04282 -0.00150 0.00000 -0.00435 -0.00437 2.03844 A14 2.11783 -0.00340 0.00000 -0.00607 -0.00608 2.11175 A15 2.11275 -0.00249 0.00000 -0.00474 -0.00475 2.10800 A16 1.69744 0.00330 0.00000 0.00620 0.00618 1.70362 A17 1.70940 0.00156 0.00000 0.00178 0.00177 1.71117 A18 1.69351 0.00472 0.00000 0.01148 0.01148 1.70500 A19 2.13627 -0.00215 0.00000 -0.00604 -0.00606 2.13021 A20 2.06276 -0.00234 0.00000 -0.00523 -0.00526 2.05751 A21 2.07878 -0.00190 0.00000 -0.00174 -0.00172 2.07706 A22 1.73387 0.00273 0.00000 0.00253 0.00248 1.73635 A23 1.70316 0.00310 0.00000 0.00697 0.00699 1.71014 A24 1.65327 0.00253 0.00000 0.00807 0.00808 1.66136 A25 3.14159 -0.00004 0.00000 -0.00030 -0.00030 3.14129 A26 3.14159 -0.00014 0.00000 -0.00099 -0.00099 3.14060 A27 3.14441 -0.00020 0.00000 -0.00139 -0.00139 3.14301 A28 3.14441 0.00008 0.00000 0.00056 0.00056 3.14497 A29 3.14159 -0.00040 0.00000 -0.00282 -0.00282 3.13877 A30 3.14159 0.00056 0.00000 0.00390 0.00390 3.14550 A31 3.14160 -0.00018 0.00000 -0.00129 -0.00129 3.14031 A32 3.14160 -0.00024 0.00000 -0.00170 -0.00170 3.13990 D1 2.62956 0.00036 0.00000 0.00046 0.00045 2.63001 D2 0.56157 0.00003 0.00000 0.00102 0.00103 0.56260 D3 -1.57254 -0.00107 0.00000 -0.00551 -0.00550 -1.57803 D4 -0.51203 0.00058 0.00000 0.00171 0.00171 -0.51033 D5 -2.58002 0.00025 0.00000 0.00228 0.00228 -2.57774 D6 1.56906 -0.00085 0.00000 -0.00425 -0.00424 1.56482 D7 1.05874 0.00062 0.00000 0.00174 0.00174 1.06048 D8 -1.00924 0.00028 0.00000 0.00231 0.00231 -1.00693 D9 3.13983 -0.00081 0.00000 -0.00422 -0.00421 3.13562 D10 -2.08281 0.00062 0.00000 0.00176 0.00176 -2.08105 D11 2.13239 0.00029 0.00000 0.00232 0.00234 2.13473 D12 -0.00172 -0.00081 0.00000 -0.00421 -0.00418 -0.00590 D13 2.10249 -0.00115 0.00000 -0.00577 -0.00575 2.09675 D14 -0.06057 0.00081 0.00000 0.00660 0.00659 -0.05398 D15 -2.04867 -0.00147 0.00000 -0.00512 -0.00512 -2.05379 D16 0.03451 -0.00018 0.00000 -0.00142 -0.00141 0.03310 D17 -2.12855 0.00178 0.00000 0.01095 0.01092 -2.11763 D18 2.16653 -0.00050 0.00000 -0.00076 -0.00078 2.16575 D19 -2.09963 -0.00022 0.00000 -0.00533 -0.00533 -2.10497 D20 2.02049 0.00174 0.00000 0.00703 0.00700 2.02749 D21 0.03239 -0.00054 0.00000 -0.00468 -0.00470 0.02769 D22 -0.52706 -0.00015 0.00000 -0.00227 -0.00228 -0.52934 D23 -2.69012 0.00042 0.00000 0.00606 0.00606 -2.68407 D24 1.60493 0.00041 0.00000 0.00051 0.00051 1.60543 D25 2.61453 -0.00037 0.00000 -0.00352 -0.00353 2.61100 D26 0.45147 0.00020 0.00000 0.00481 0.00481 0.45627 D27 -1.53667 0.00019 0.00000 -0.00074 -0.00074 -1.53741 D28 1.04376 -0.00046 0.00000 -0.00370 -0.00369 1.04006 D29 -1.11931 0.00011 0.00000 0.00463 0.00464 -1.11466 D30 -3.10744 0.00010 0.00000 -0.00092 -0.00091 -3.10835 D31 -2.09788 -0.00046 0.00000 -0.00371 -0.00369 -2.10157 D32 2.02224 0.00011 0.00000 0.00462 0.00464 2.02689 D33 0.03411 0.00009 0.00000 -0.00094 -0.00091 0.03320 Item Value Threshold Converged? Maximum Force 0.043492 0.000450 NO RMS Force 0.012069 0.000300 NO Maximum Displacement 0.137770 0.001800 NO RMS Displacement 0.045070 0.001200 NO Predicted change in Energy=-1.885550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.009341 -0.003152 -0.014275 2 6 0 -0.006889 -0.003028 2.067274 3 6 0 -0.009045 -0.003371 -2.101284 4 6 0 1.982791 0.608132 -0.013840 5 8 0 3.112418 0.952993 -0.012438 6 8 0 -0.012569 -0.003346 -3.281285 7 8 0 -0.008045 -0.003323 3.248552 8 15 0 -0.691905 2.358907 -0.000674 9 17 0 0.028787 3.733845 -1.912702 10 17 0 -0.026370 3.738164 1.622709 11 17 0 -2.966672 2.954132 -0.006313 12 15 0 0.694050 -2.359933 -0.002264 13 17 0 1.940295 -3.208550 1.625610 14 17 0 1.922296 -3.182974 -1.914573 15 17 0 -0.990145 -4.082489 -0.067133 16 6 0 -2.004817 -0.610052 -0.014821 17 8 0 -3.135016 -0.949618 -0.013630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.081550 0.000000 3 C 2.087009 4.168559 0.000000 4 C 2.083809 2.943362 2.949368 0.000000 5 O 3.264904 3.869012 3.875750 1.181096 0.000000 6 O 3.267012 5.348562 1.180007 3.877057 4.622282 7 O 3.262827 1.181278 5.349836 3.870466 4.613663 8 P 2.458740 3.213159 3.234071 3.196777 4.055811 9 Cl 4.191733 5.459460 3.742162 4.146552 4.566500 10 Cl 4.083804 3.767564 5.278969 4.063511 4.503652 11 Cl 4.182272 4.669569 4.677957 5.477313 6.399994 12 P 2.459536 3.213924 3.233205 3.235800 4.101718 13 Cl 4.094493 3.776501 5.287989 4.154114 4.623366 14 Cl 4.177753 5.448754 3.724891 4.241336 4.705393 15 Cl 4.195922 4.707918 4.662567 5.553658 6.495390 16 C 2.085725 2.948782 2.950338 4.169531 5.350627 17 O 3.265829 3.874452 3.876258 5.349629 6.530724 6 7 8 9 10 6 O 0.000000 7 O 6.529838 0.000000 8 P 4.099286 4.074955 0.000000 9 Cl 3.980117 6.372309 2.462865 0.000000 10 Cl 6.168326 4.079513 2.231739 3.535844 0.000000 11 Cl 5.310258 5.300392 2.351359 3.635251 3.451637 12 P 4.099365 4.076071 4.918163 6.420785 6.351877 13 Cl 6.177752 4.086985 6.369446 8.023114 7.219738 14 Cl 3.965052 6.363510 6.419462 7.171315 8.013228 15 Cl 5.284490 5.347699 6.448639 8.095643 8.058973 16 C 3.873878 3.873606 3.246330 5.158191 5.050024 17 O 4.617648 4.616845 4.112821 5.962462 5.858037 11 12 13 14 15 11 Cl 0.000000 12 P 6.452921 0.000000 13 Cl 8.044883 2.218840 0.000000 14 Cl 8.075118 2.417211 3.540321 0.000000 15 Cl 7.309199 2.409963 3.495229 3.564334 0.000000 16 C 3.691699 3.216539 5.000711 5.064701 3.618026 17 O 3.907385 4.080547 5.792120 5.846183 3.797132 16 17 16 C 0.000000 17 O 1.180109 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 -0.001038 -0.028400 0.028821 2 6 0 -0.007042 -1.552694 1.446334 3 6 0 0.005804 1.501680 -1.390481 4 6 0 -0.060832 1.388134 1.555947 5 8 0 -0.093040 2.190202 2.422340 6 8 0 0.008548 2.364400 -2.195541 7 8 0 -0.010775 -2.419465 2.248900 8 15 0 -2.459586 -0.053240 0.010695 9 17 0 -3.587499 2.072131 -0.514960 10 17 0 -3.617424 -0.554917 1.851453 11 17 0 -3.638004 -1.430313 -1.487267 12 15 0 2.457876 -0.007726 0.080114 13 17 0 3.602099 -0.539992 1.905134 14 17 0 3.583774 2.048103 -0.510503 15 17 0 3.671013 -1.378669 -1.487284 16 6 0 0.053640 -1.446240 -1.499901 17 8 0 0.080584 -2.249615 -2.363915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2860661 0.1268163 0.1257072 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 977.1296234695 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3156 LenP2D= 12161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.555626578 A.U. after 16 cycles Convg = 0.5477D-09 -V/T = 2.2203 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3156 LenP2D= 12161. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000288285 0.000131271 0.002080142 2 6 0.000267580 0.000095557 0.010413908 3 6 -0.000012870 -0.000062725 -0.014430573 4 6 0.011088821 0.002751840 -0.000148350 5 8 -0.017547650 -0.005280237 0.000059661 6 8 -0.000107811 -0.000045224 0.020271280 7 8 -0.000075149 -0.000028473 -0.017967634 8 15 -0.009163811 0.020201831 -0.019671766 9 17 -0.008240367 -0.016671601 0.021908368 10 17 0.000598371 -0.002898735 -0.001315892 11 17 0.018334074 -0.005968979 -0.000752964 12 15 -0.006104803 -0.024770852 -0.021282952 13 17 0.000218630 0.001887119 -0.000443226 14 17 -0.011609455 0.009996822 0.020247597 15 17 0.016212159 0.018083195 0.001274905 16 6 -0.013478693 -0.003256056 -0.000299624 17 8 0.019332689 0.005835248 0.000057121 ------------------------------------------------------------------- Cartesian Forces: Max 0.024770852 RMS 0.011335361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028726974 RMS 0.007240852 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= -2.08D-02 DEPred=-1.89D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.537 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.78920. Iteration 1 RMS(Cart)= 0.07252609 RMS(Int)= 0.01296562 Iteration 2 RMS(Cart)= 0.01247301 RMS(Int)= 0.00006709 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00006698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93356 -0.00755 -0.09147 0.00000 -0.09147 3.84209 R2 3.94388 -0.00584 -0.07300 0.00000 -0.07300 3.87087 R3 3.93783 -0.00692 -0.08392 0.00000 -0.08392 3.85391 R4 4.64635 -0.00555 -0.07482 0.00000 -0.07482 4.57153 R5 4.64785 -0.00535 -0.07213 0.00000 -0.07213 4.57572 R6 3.94145 -0.00635 -0.07744 0.00000 -0.07744 3.86401 R7 2.23229 -0.01797 -0.03672 0.00000 -0.03672 2.19558 R8 2.22989 -0.02027 -0.04102 0.00000 -0.04102 2.18887 R9 2.23195 -0.01832 -0.03752 0.00000 -0.03752 2.19443 R10 4.65414 -0.02873 -0.29729 0.00000 -0.29729 4.35685 R11 4.21738 -0.00257 -0.02749 0.00000 -0.02749 4.18989 R12 4.44343 -0.01925 -0.17626 0.00000 -0.17626 4.26717 R13 4.19300 -0.00092 -0.01622 0.00000 -0.01622 4.17678 R14 4.56787 -0.02532 -0.25101 0.00000 -0.25101 4.31686 R15 4.55417 -0.02429 -0.23846 0.00000 -0.23846 4.31571 R16 2.23008 -0.02019 -0.04086 0.00000 -0.04086 2.18922 A1 1.56944 -0.00003 -0.00246 0.00000 -0.00252 1.56692 A2 1.56553 -0.00068 -0.00948 0.00000 -0.00951 1.55603 A3 1.56563 -0.00066 -0.00931 0.00000 -0.00933 1.55630 A4 1.57220 0.00015 0.00248 0.00000 0.00255 1.57475 A5 1.57090 0.00008 0.00022 0.00000 0.00029 1.57119 A6 1.57647 0.00080 0.01022 0.00000 0.01021 1.58668 A7 1.57554 0.00054 0.00855 0.00000 0.00855 1.58409 A8 1.57064 -0.00020 -0.00024 0.00000 -0.00031 1.57033 A9 1.55437 -0.00006 -0.00436 0.00000 -0.00445 1.54992 A10 1.57849 -0.00195 -0.01127 0.00000 -0.01135 1.56713 A11 1.58474 -0.00052 -0.00008 0.00000 0.00002 1.58476 A12 1.56559 0.00254 0.01570 0.00000 0.01579 1.58138 A13 2.03844 -0.00082 -0.00782 0.00000 -0.00792 2.03053 A14 2.11175 -0.00363 -0.01088 0.00000 -0.01090 2.10085 A15 2.10800 -0.00168 -0.00849 0.00000 -0.00851 2.09949 A16 1.70362 0.00286 0.01106 0.00000 0.01099 1.71461 A17 1.71117 0.00117 0.00317 0.00000 0.00309 1.71426 A18 1.70500 0.00390 0.02054 0.00000 0.02057 1.72557 A19 2.13021 -0.00271 -0.01084 0.00000 -0.01096 2.11926 A20 2.05751 -0.00178 -0.00940 0.00000 -0.00952 2.04798 A21 2.07706 -0.00137 -0.00308 0.00000 -0.00302 2.07404 A22 1.73635 0.00249 0.00444 0.00000 0.00421 1.74055 A23 1.71014 0.00279 0.01250 0.00000 0.01256 1.72270 A24 1.66136 0.00244 0.01446 0.00000 0.01451 1.67587 A25 3.14129 0.00001 -0.00054 0.00000 -0.00054 3.14075 A26 3.14060 -0.00001 -0.00178 0.00000 -0.00178 3.13882 A27 3.14301 -0.00017 -0.00250 0.00000 -0.00250 3.14052 A28 3.14497 0.00006 0.00100 0.00000 0.00100 3.14596 A29 3.13877 -0.00017 -0.00504 0.00000 -0.00504 3.13373 A30 3.14550 0.00029 0.00699 0.00000 0.00699 3.15248 A31 3.14031 -0.00014 -0.00231 0.00000 -0.00231 3.13800 A32 3.13990 -0.00013 -0.00303 0.00000 -0.00303 3.13687 D1 2.63001 0.00018 0.00080 0.00000 0.00077 2.63078 D2 0.56260 0.00002 0.00184 0.00000 0.00186 0.56446 D3 -1.57803 -0.00040 -0.00983 0.00000 -0.00977 -1.58780 D4 -0.51033 0.00013 0.00305 0.00000 0.00302 -0.50731 D5 -2.57774 -0.00002 0.00408 0.00000 0.00411 -2.57363 D6 1.56482 -0.00045 -0.00759 0.00000 -0.00751 1.55731 D7 1.06048 0.00020 0.00310 0.00000 0.00307 1.06355 D8 -1.00693 0.00004 0.00414 0.00000 0.00416 -1.00277 D9 3.13562 -0.00038 -0.00753 0.00000 -0.00746 3.12816 D10 -2.08105 0.00032 0.00315 0.00000 0.00319 -2.07786 D11 2.13473 0.00017 0.00418 0.00000 0.00427 2.13900 D12 -0.00590 -0.00026 -0.00748 0.00000 -0.00735 -0.01325 D13 2.09675 -0.00099 -0.01029 0.00000 -0.01018 2.08657 D14 -0.05398 0.00083 0.01178 0.00000 0.01174 -0.04224 D15 -2.05379 -0.00096 -0.00916 0.00000 -0.00916 -2.06295 D16 0.03310 -0.00025 -0.00253 0.00000 -0.00252 0.03058 D17 -2.11763 0.00157 0.01954 0.00000 0.01939 -2.09823 D18 2.16575 -0.00022 -0.00140 0.00000 -0.00150 2.16425 D19 -2.10497 -0.00058 -0.00954 0.00000 -0.00955 -2.11451 D20 2.02749 0.00124 0.01253 0.00000 0.01236 2.03986 D21 0.02769 -0.00055 -0.00842 0.00000 -0.00853 0.01916 D22 -0.52934 -0.00024 -0.00408 0.00000 -0.00413 -0.53346 D23 -2.68407 0.00063 0.01084 0.00000 0.01081 -2.67325 D24 1.60543 -0.00018 0.00091 0.00000 0.00090 1.60633 D25 2.61100 -0.00019 -0.00632 0.00000 -0.00636 2.60465 D26 0.45627 0.00067 0.00860 0.00000 0.00858 0.46486 D27 -1.53741 -0.00014 -0.00133 0.00000 -0.00133 -1.53875 D28 1.04006 -0.00027 -0.00660 0.00000 -0.00656 1.03351 D29 -1.11466 0.00060 0.00831 0.00000 0.00838 -1.10628 D30 -3.10835 -0.00021 -0.00162 0.00000 -0.00154 -3.10988 D31 -2.10157 -0.00038 -0.00661 0.00000 -0.00650 -2.10806 D32 2.02689 0.00049 0.00831 0.00000 0.00844 2.03533 D33 0.03320 -0.00032 -0.00162 0.00000 -0.00148 0.03173 Item Value Threshold Converged? Maximum Force 0.028727 0.000450 NO RMS Force 0.007241 0.000300 NO Maximum Displacement 0.246846 0.001800 NO RMS Displacement 0.080621 0.001200 NO Predicted change in Energy=-1.934638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.025687 -0.008713 -0.039576 2 6 0 -0.019026 -0.008315 1.993559 3 6 0 -0.024859 -0.009376 -2.087953 4 6 0 1.926439 0.581502 -0.038179 5 8 0 3.037634 0.918711 -0.034142 6 8 0 -0.034466 -0.009273 -3.246212 7 8 0 -0.022269 -0.009056 3.155404 8 15 0 -0.677262 2.320734 -0.002168 9 17 0 0.006900 3.603220 -1.791776 10 17 0 0.018037 3.653178 1.627893 11 17 0 -2.861684 2.892727 -0.011445 12 15 0 0.683472 -2.323668 -0.006352 13 17 0 1.936449 -3.121688 1.630243 14 17 0 1.868328 -3.083924 -1.805391 15 17 0 -0.905593 -3.963194 -0.055929 16 6 0 -1.986974 -0.586926 -0.041128 17 8 0 -3.099612 -0.909603 -0.037934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.033146 0.000000 3 C 2.048377 4.081516 0.000000 4 C 2.039400 2.874140 2.891067 0.000000 5 O 3.200638 3.783401 3.802413 1.161241 0.000000 6 O 3.206648 5.239794 1.158299 3.806000 4.540522 7 O 3.194982 1.161849 5.243357 3.787505 4.516300 8 P 2.419147 3.136984 3.194611 3.131371 3.970786 9 Cl 4.014639 5.231884 3.624855 3.986291 4.413752 10 Cl 4.023904 3.679893 5.217628 3.981581 4.399731 11 Cl 4.057342 4.529546 4.558691 5.316823 6.220869 12 P 2.421369 3.139110 3.192294 3.160061 4.006978 13 Cl 4.040902 3.694452 5.230506 4.061693 4.506397 14 Cl 4.020239 5.239609 3.621719 4.069614 4.530528 15 Cl 4.051225 4.541748 4.531831 5.354903 6.275549 16 C 2.044744 2.889215 2.893605 4.084120 5.245348 17 O 3.203220 3.798591 3.803563 5.242574 6.403791 6 7 8 9 10 6 O 0.000000 7 O 6.401628 0.000000 8 P 4.045484 3.978341 0.000000 9 Cl 3.894509 6.125682 2.305546 0.000000 10 Cl 6.096983 3.968233 2.217193 3.420052 0.000000 11 Cl 5.184447 5.148937 2.258088 3.450095 3.399780 12 P 4.045806 3.981482 4.839636 6.226836 6.231873 13 Cl 6.111583 3.981353 6.254295 7.788309 7.041244 14 Cl 3.892309 6.135035 6.240350 6.941397 7.784572 15 Cl 5.154635 5.169925 6.288305 7.816421 7.854774 16 C 3.797174 3.796290 3.189255 4.959599 4.978371 17 O 4.527556 4.525310 4.037838 5.752560 5.771801 11 12 13 14 15 11 Cl 0.000000 12 P 6.307054 0.000000 13 Cl 7.867046 2.210256 0.000000 14 Cl 7.830174 2.284385 3.436517 0.000000 15 Cl 7.129651 2.283777 3.410060 3.395345 0.000000 16 C 3.588033 3.185712 4.961023 4.920465 3.545249 17 O 3.809859 4.038849 5.747873 5.703683 3.760115 16 17 16 C 0.000000 17 O 1.158488 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 0.000831 -0.013142 0.016906 2 6 0 0.005672 -1.978547 -0.503519 3 6 0 -0.006338 1.968808 0.534278 4 6 0 0.040572 0.501230 -1.956161 5 8 0 0.064402 0.790974 -3.080421 6 8 0 -0.007205 3.087095 0.836088 7 8 0 0.009413 -3.103466 -0.794098 8 15 0 2.419790 -0.041285 0.006103 9 17 0 3.463675 1.947613 -0.513644 10 17 0 3.519282 -1.354637 -1.401792 11 17 0 3.561718 -0.521504 1.894053 12 15 0 -2.419547 -0.038330 -0.047581 13 17 0 -3.521910 -1.374644 -1.420277 14 17 0 -3.477694 1.935483 -0.497915 15 17 0 -3.567846 -0.492837 1.873478 16 6 0 -0.024876 -0.528729 1.995413 17 8 0 -0.034304 -0.824783 3.115393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020562 0.1331790 0.1329912 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 1000.5828557472 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.571676331 A.U. after 21 cycles Convg = 0.8462D-09 -V/T = 2.2184 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12286. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002081180 0.000575604 0.003703477 2 6 -0.000734906 -0.000164107 -0.014330692 3 6 -0.000748168 -0.000084349 0.019371993 4 6 -0.015387029 -0.005224891 -0.000537122 5 8 0.023589197 0.007206073 0.000096061 6 8 -0.000039953 -0.000066674 -0.026870044 7 8 0.000132479 -0.000019405 0.023782409 8 15 -0.003976774 0.010203872 -0.013359457 9 17 -0.002414995 -0.005491202 0.007501576 10 17 0.001801061 0.000588348 0.003170800 11 17 0.002895879 -0.001353627 0.000297615 12 15 -0.004853593 -0.013026754 -0.013283159 13 17 0.002846194 0.000278906 0.003334754 14 17 -0.001407746 0.003548742 0.005763777 15 17 0.003618216 0.005060988 0.001608037 16 6 0.018098111 0.005355600 -0.000270316 17 8 -0.025499153 -0.007387123 0.000020292 ------------------------------------------------------------------- Cartesian Forces: Max 0.026870044 RMS 0.009614422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026869446 RMS 0.006318202 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02837 0.02936 0.03296 Eigenvalues --- 0.03410 0.04441 0.04441 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04441 0.04442 0.06411 Eigenvalues --- 0.06423 0.07063 0.08953 0.09551 0.10132 Eigenvalues --- 0.10194 0.10364 0.11243 0.13711 0.13711 Eigenvalues --- 0.13712 0.15002 0.17140 0.17667 0.17945 Eigenvalues --- 0.18756 0.24805 0.24978 0.24985 0.24988 Eigenvalues --- 0.24989 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.25029 1.08846 1.08860 1.08873 1.13527 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.30878890D-03 EMin= 2.29993426D-03 Quartic linear search produced a step of -0.01866. Iteration 1 RMS(Cart)= 0.03027361 RMS(Int)= 0.00036605 Iteration 2 RMS(Cart)= 0.00043650 RMS(Int)= 0.00008786 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84209 0.00945 0.00171 0.05349 0.05520 3.89729 R2 3.87087 0.00750 0.00136 0.04244 0.04381 3.91468 R3 3.85391 0.00842 0.00157 0.04744 0.04901 3.90291 R4 4.57153 0.00422 0.00140 0.02913 0.03053 4.60206 R5 4.57572 0.00398 0.00135 0.02733 0.02867 4.60440 R6 3.86401 0.00767 0.00145 0.04312 0.04456 3.90857 R7 2.19558 0.02378 0.00069 0.01719 0.01787 2.21345 R8 2.18887 0.02687 0.00077 0.01946 0.02022 2.20909 R9 2.19443 0.02467 0.00070 0.01789 0.01859 2.21302 R10 4.35685 -0.00959 0.00555 -0.13845 -0.13290 4.22395 R11 4.18989 0.00325 0.00051 0.01473 0.01524 4.20513 R12 4.26717 -0.00315 0.00329 -0.04538 -0.04209 4.22508 R13 4.17678 0.00398 0.00030 0.01912 0.01942 4.19620 R14 4.31686 -0.00645 0.00468 -0.09122 -0.08653 4.23033 R15 4.31571 -0.00619 0.00445 -0.08584 -0.08139 4.23432 R16 2.18922 0.02655 0.00076 0.01920 0.01996 2.20919 A1 1.56692 0.00049 0.00005 0.00619 0.00625 1.57317 A2 1.55603 0.00231 0.00018 0.00913 0.00932 1.56535 A3 1.55630 0.00218 0.00017 0.00871 0.00890 1.56520 A4 1.57475 -0.00014 -0.00005 -0.00149 -0.00155 1.57320 A5 1.57119 0.00012 -0.00001 0.00186 0.00184 1.57303 A6 1.58668 -0.00226 -0.00019 -0.00884 -0.00904 1.57764 A7 1.58409 -0.00221 -0.00016 -0.00881 -0.00897 1.57512 A8 1.57033 -0.00047 0.00001 -0.00657 -0.00655 1.56378 A9 1.54992 0.00098 0.00008 0.00138 0.00134 1.55126 A10 1.56713 -0.00075 0.00021 -0.00598 -0.00590 1.56123 A11 1.58476 -0.00040 0.00000 0.00041 0.00050 1.58525 A12 1.58138 0.00017 -0.00029 0.00433 0.00412 1.58549 A13 2.03053 0.00058 0.00015 0.00387 0.00400 2.03452 A14 2.10085 -0.00441 0.00020 -0.02171 -0.02156 2.07929 A15 2.09949 -0.00027 0.00016 -0.00065 -0.00054 2.09895 A16 1.71461 0.00211 -0.00021 0.00690 0.00667 1.72129 A17 1.71426 0.00079 -0.00006 0.00965 0.00958 1.72384 A18 1.72557 0.00243 -0.00038 0.00796 0.00752 1.73309 A19 2.11926 -0.00417 0.00020 -0.02856 -0.02858 2.09067 A20 2.04798 -0.00066 0.00018 -0.00128 -0.00149 2.04649 A21 2.07404 -0.00058 0.00006 0.00710 0.00712 2.08116 A22 1.74055 0.00216 -0.00008 -0.00592 -0.00646 1.73410 A23 1.72270 0.00240 -0.00023 0.00733 0.00718 1.72988 A24 1.67587 0.00270 -0.00027 0.03202 0.03159 1.70746 A25 3.14075 0.00013 0.00001 0.00236 0.00237 3.14312 A26 3.13882 0.00026 0.00003 0.00462 0.00465 3.14347 A27 3.14052 -0.00010 0.00005 -0.00221 -0.00216 3.13836 A28 3.14596 0.00002 -0.00002 0.00045 0.00043 3.14639 A29 3.13373 0.00032 0.00009 0.00548 0.00558 3.13931 A30 3.15248 -0.00026 -0.00013 -0.00407 -0.00420 3.14828 A31 3.13800 -0.00002 0.00004 -0.00058 -0.00053 3.13747 A32 3.13687 0.00009 0.00006 0.00128 0.00134 3.13821 D1 2.63078 -0.00033 -0.00001 -0.00967 -0.00971 2.62107 D2 0.56446 -0.00008 -0.00003 -0.00422 -0.00421 0.56024 D3 -1.58780 0.00113 0.00018 0.00739 0.00755 -1.58025 D4 -0.50731 -0.00094 -0.00006 -0.01772 -0.01780 -0.52511 D5 -2.57363 -0.00069 -0.00008 -0.01227 -0.01231 -2.58593 D6 1.55731 0.00052 0.00014 -0.00067 -0.00054 1.55676 D7 1.06355 -0.00076 -0.00006 -0.01566 -0.01576 1.04779 D8 -1.00277 -0.00050 -0.00008 -0.01021 -0.01027 -1.01304 D9 3.12816 0.00070 0.00014 0.00140 0.00150 3.12966 D10 -2.07786 -0.00044 -0.00006 -0.01104 -0.01113 -2.08899 D11 2.13900 -0.00018 -0.00008 -0.00559 -0.00563 2.13337 D12 -0.01325 0.00102 0.00014 0.00602 0.00613 -0.00712 D13 2.08657 -0.00068 0.00019 -0.01935 -0.01901 2.06756 D14 -0.04224 0.00087 -0.00022 0.02258 0.02229 -0.01996 D15 -2.06295 -0.00002 0.00017 -0.02150 -0.02128 -2.08423 D16 0.03058 -0.00041 0.00005 -0.01115 -0.01103 0.01955 D17 -2.09823 0.00114 -0.00036 0.03078 0.03026 -2.06797 D18 2.16425 0.00025 0.00003 -0.01330 -0.01331 2.15094 D19 -2.11451 -0.00116 0.00018 -0.00868 -0.00837 -2.12288 D20 2.03986 0.00039 -0.00023 0.03325 0.03293 2.07278 D21 0.01916 -0.00050 0.00016 -0.01083 -0.01064 0.00851 D22 -0.53346 -0.00035 0.00008 -0.00705 -0.00695 -0.54042 D23 -2.67325 0.00120 -0.00020 0.03212 0.03197 -2.64128 D24 1.60633 -0.00156 -0.00002 -0.01772 -0.01777 1.58856 D25 2.60465 0.00026 0.00012 0.00101 0.00115 2.60580 D26 0.46486 0.00181 -0.00016 0.04019 0.04007 0.50493 D27 -1.53875 -0.00095 0.00002 -0.00966 -0.00967 -1.54841 D28 1.03351 0.00014 0.00012 -0.00080 -0.00070 1.03281 D29 -1.10628 0.00169 -0.00016 0.03837 0.03822 -1.06806 D30 -3.10988 -0.00107 0.00003 -0.01147 -0.01152 -3.12140 D31 -2.10806 -0.00023 0.00012 -0.00559 -0.00548 -2.11354 D32 2.03533 0.00133 -0.00016 0.03358 0.03345 2.06878 D33 0.03173 -0.00143 0.00003 -0.01626 -0.01630 0.01543 Item Value Threshold Converged? Maximum Force 0.026869 0.000450 NO RMS Force 0.006318 0.000300 NO Maximum Displacement 0.086440 0.001800 NO RMS Displacement 0.030337 0.001200 NO Predicted change in Energy=-3.862363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.034686 -0.011112 -0.039096 2 6 0 -0.031683 -0.013608 2.023256 3 6 0 -0.046089 -0.013921 -2.110620 4 6 0 1.945842 0.574602 -0.046180 5 8 0 3.067770 0.910314 -0.046441 6 8 0 -0.057656 -0.019208 -3.279553 7 8 0 -0.031478 -0.017295 3.194557 8 15 0 -0.679498 2.337213 -0.022055 9 17 0 0.009518 3.575759 -1.750484 10 17 0 0.034423 3.644774 1.630938 11 17 0 -2.840021 2.912484 -0.030325 12 15 0 0.678646 -2.340876 -0.029324 13 17 0 1.949364 -3.098520 1.626580 14 17 0 1.891892 -3.048881 -1.772328 15 17 0 -0.870099 -3.959934 -0.057628 16 6 0 -2.021066 -0.587530 -0.041883 17 8 0 -3.145354 -0.907925 -0.040499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062355 0.000000 3 C 2.071558 4.133901 0.000000 4 C 2.065334 2.922184 2.928492 0.000000 5 O 3.236404 3.839777 3.848528 1.171078 0.000000 6 O 3.240549 5.302875 1.169002 3.849846 4.591874 7 O 3.233660 1.171307 5.305198 3.842201 4.579286 8 P 2.435303 3.182659 3.207981 3.162244 4.009819 9 Cl 3.974475 5.208298 3.608129 3.957391 4.400144 10 Cl 4.019862 3.679951 5.233716 3.986502 4.414982 11 Cl 4.051838 4.545984 4.549453 5.326389 6.237863 12 P 2.436542 3.183367 3.204958 3.179007 4.034655 13 Cl 4.030263 3.687626 5.240540 4.036083 4.485597 14 Cl 3.992973 5.226804 3.616794 4.013992 4.476226 15 Cl 4.036267 4.539439 4.523802 5.337759 6.263086 16 C 2.068326 2.924351 2.917059 4.133634 5.304697 17 O 3.237365 3.841073 3.832765 5.302660 6.473711 6 7 8 9 10 6 O 0.000000 7 O 6.474163 0.000000 8 P 4.068255 4.038592 0.000000 9 Cl 3.907218 6.112703 2.235220 0.000000 10 Cl 6.127492 3.982461 2.225260 3.382218 0.000000 11 Cl 5.185928 5.183761 2.235814 3.393929 3.399775 12 P 4.061560 4.036919 4.871254 6.198120 6.244957 13 Cl 6.130289 3.984500 6.259082 7.727456 7.009924 14 Cl 3.905302 6.128606 6.219767 6.886920 7.735465 15 Cl 5.154627 5.179227 6.300131 7.773426 7.842257 16 C 3.828900 3.841637 3.217813 4.937162 4.993572 17 O 4.562364 4.577667 4.075747 5.742882 5.799289 11 12 13 14 15 11 Cl 0.000000 12 P 6.322879 0.000000 13 Cl 7.862297 2.220534 0.000000 14 Cl 7.807909 2.238593 3.399757 0.000000 15 Cl 7.149228 2.240705 3.395285 3.376212 0.000000 16 C 3.594568 3.219134 4.985294 4.935983 3.563436 17 O 3.832605 4.083681 5.790856 5.740799 3.806814 16 17 16 C 0.000000 17 O 1.169051 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 0.000474 -0.017762 -0.028468 2 6 0 0.003676 1.420112 -1.506919 3 6 0 -0.005554 -1.468859 1.449921 4 6 0 0.020623 1.459307 1.414953 5 8 0 0.035814 2.299411 2.230685 6 8 0 -0.011109 -2.291958 2.280006 7 8 0 0.003723 2.235266 -2.348039 8 15 0 2.435642 0.005939 -0.018641 9 17 0 3.432384 -0.480743 1.921940 10 17 0 3.502458 1.904822 -0.474633 11 17 0 3.581280 -1.380107 -1.347269 12 15 0 -2.435550 0.028151 -0.008103 13 17 0 -3.507440 1.911559 -0.492457 14 17 0 -3.454533 -0.485578 1.917788 15 17 0 -3.567939 -1.376515 -1.336775 16 6 0 -0.009161 -1.503938 -1.466925 17 8 0 -0.008973 -2.341908 -2.282084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3008803 0.1334736 0.1332559 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 996.5054096423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.575381324 A.U. after 21 cycles Convg = 0.5635D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000415654 0.000160209 0.001801751 2 6 0.000256185 -0.000081546 -0.004949102 3 6 0.000211904 -0.000060275 0.008589244 4 6 -0.006187488 -0.001945781 0.000279918 5 8 0.004244610 0.001184590 -0.000179033 6 8 -0.000280277 -0.000008629 -0.005826394 7 8 -0.000259878 -0.000019593 0.003367867 8 15 -0.001142469 -0.000431610 -0.003326894 9 17 0.001128455 0.001305293 -0.001948144 10 17 0.001244882 0.000805062 0.003010854 11 17 -0.001724121 -0.000004106 0.000525237 12 15 -0.003105267 -0.001229954 -0.004653300 13 17 0.002288445 -0.000052713 0.003092250 14 17 0.002053506 0.000269938 -0.001008421 15 17 -0.001295366 -0.000587181 0.000890377 16 6 0.007172902 0.002212991 0.000523152 17 8 -0.005021677 -0.001516695 -0.000189363 ------------------------------------------------------------------- Cartesian Forces: Max 0.008589244 RMS 0.002739053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005828864 RMS 0.001592983 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.70D-03 DEPred=-3.86D-03 R= 9.59D-01 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 8.4853D-01 7.4094D-01 Trust test= 9.59D-01 RLast= 2.47D-01 DXMaxT set to 7.41D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02905 0.03044 0.03147 Eigenvalues --- 0.03424 0.04439 0.04441 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04441 0.04448 0.06413 Eigenvalues --- 0.06425 0.08242 0.09019 0.09548 0.10134 Eigenvalues --- 0.10194 0.10242 0.11278 0.13704 0.13711 Eigenvalues --- 0.13712 0.16430 0.17341 0.17753 0.18222 Eigenvalues --- 0.18885 0.24239 0.24979 0.24983 0.24985 Eigenvalues --- 0.24993 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25006 1.00072 1.08847 1.08861 1.08965 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02001389D-03 EMin= 2.29966174D-03 Quartic linear search produced a step of 0.00734. Iteration 1 RMS(Cart)= 0.02218193 RMS(Int)= 0.00026889 Iteration 2 RMS(Cart)= 0.00028393 RMS(Int)= 0.00006340 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89729 -0.00158 0.00041 -0.00664 -0.00623 3.89106 R2 3.91468 -0.00276 0.00032 -0.01615 -0.01582 3.89885 R3 3.90291 -0.00208 0.00036 -0.01076 -0.01040 3.89252 R4 4.60206 0.00173 0.00022 0.01938 0.01960 4.62166 R5 4.60440 0.00151 0.00021 0.01703 0.01724 4.62163 R6 3.90857 -0.00226 0.00033 -0.01244 -0.01211 3.89646 R7 2.21345 0.00337 0.00013 0.00529 0.00542 2.21887 R8 2.20909 0.00583 0.00015 0.00782 0.00797 2.21706 R9 2.21302 0.00441 0.00014 0.00632 0.00645 2.21947 R10 4.22395 0.00258 -0.00098 0.01750 0.01652 4.24048 R11 4.20513 0.00311 0.00011 0.01970 0.01981 4.22494 R12 4.22508 0.00166 -0.00031 0.01105 0.01074 4.23582 R13 4.19620 0.00363 0.00014 0.02213 0.02227 4.21848 R14 4.23033 0.00181 -0.00064 0.01082 0.01019 4.24052 R15 4.23432 0.00131 -0.00060 0.00587 0.00527 4.23959 R16 2.20919 0.00524 0.00015 0.00726 0.00740 2.21659 A1 1.57317 0.00009 0.00005 0.00148 0.00154 1.57471 A2 1.56535 0.00147 0.00007 0.00701 0.00709 1.57244 A3 1.56520 0.00123 0.00007 0.00601 0.00609 1.57129 A4 1.57320 -0.00019 -0.00001 -0.00272 -0.00274 1.57047 A5 1.57303 0.00010 0.00001 0.00207 0.00207 1.57510 A6 1.57764 -0.00135 -0.00007 -0.00645 -0.00652 1.57112 A7 1.57512 -0.00135 -0.00007 -0.00644 -0.00650 1.56862 A8 1.56378 0.00000 -0.00005 -0.00084 -0.00088 1.56291 A9 1.55126 0.00016 0.00001 -0.00077 -0.00084 1.55042 A10 1.56123 -0.00072 -0.00004 -0.00484 -0.00497 1.55627 A11 1.58525 0.00023 0.00000 0.00253 0.00262 1.58788 A12 1.58549 0.00032 0.00003 0.00301 0.00313 1.58862 A13 2.03452 0.00045 0.00003 0.00686 0.00688 2.04141 A14 2.07929 -0.00301 -0.00016 -0.01837 -0.01860 2.06070 A15 2.09895 -0.00040 0.00000 -0.00144 -0.00155 2.09741 A16 1.72129 0.00159 0.00005 0.00651 0.00659 1.72787 A17 1.72384 0.00067 0.00007 0.01081 0.01085 1.73469 A18 1.73309 0.00158 0.00006 0.00006 -0.00001 1.73308 A19 2.09067 -0.00309 -0.00021 -0.02369 -0.02402 2.06666 A20 2.04649 -0.00036 -0.00001 0.00115 0.00090 2.04739 A21 2.08116 -0.00022 0.00005 0.00637 0.00636 2.08752 A22 1.73410 0.00166 -0.00005 -0.00453 -0.00483 1.72927 A23 1.72988 0.00162 0.00005 0.00318 0.00327 1.73316 A24 1.70746 0.00149 0.00023 0.02342 0.02351 1.73096 A25 3.14312 -0.00013 0.00002 -0.00281 -0.00279 3.14033 A26 3.14347 -0.00017 0.00003 -0.00345 -0.00341 3.14006 A27 3.13836 0.00018 -0.00002 0.00388 0.00387 3.14223 A28 3.14639 -0.00018 0.00000 -0.00393 -0.00392 3.14247 A29 3.13931 -0.00043 0.00004 -0.00921 -0.00916 3.13014 A30 3.14828 0.00035 -0.00003 0.00759 0.00755 3.15584 A31 3.13747 0.00030 0.00000 0.00658 0.00658 3.14404 A32 3.13821 0.00033 0.00001 0.00729 0.00730 3.14551 D1 2.62107 -0.00026 -0.00007 -0.01961 -0.01972 2.60135 D2 0.56024 -0.00033 -0.00003 -0.01923 -0.01921 0.54104 D3 -1.58025 0.00078 0.00006 0.00147 0.00150 -1.57875 D4 -0.52511 -0.00045 -0.00013 -0.02315 -0.02333 -0.54843 D5 -2.58593 -0.00052 -0.00009 -0.02278 -0.02281 -2.60874 D6 1.55676 0.00059 0.00000 -0.00208 -0.00211 1.55466 D7 1.04779 -0.00032 -0.00012 -0.02096 -0.02113 1.02666 D8 -1.01304 -0.00039 -0.00008 -0.02058 -0.02061 -1.03365 D9 3.12966 0.00072 0.00001 0.00011 0.00009 3.12975 D10 -2.08899 -0.00043 -0.00008 -0.02224 -0.02236 -2.11135 D11 2.13337 -0.00050 -0.00004 -0.02186 -0.02184 2.11153 D12 -0.00712 0.00061 0.00005 -0.00116 -0.00114 -0.00826 D13 2.06756 -0.00055 -0.00014 -0.01463 -0.01463 2.05293 D14 -0.01996 0.00047 0.00016 0.01563 0.01575 -0.00421 D15 -2.08423 -0.00016 -0.00016 -0.02065 -0.02076 -2.10499 D16 0.01955 -0.00035 -0.00008 -0.01150 -0.01153 0.00802 D17 -2.06797 0.00067 0.00022 0.01876 0.01885 -2.04912 D18 2.15094 0.00004 -0.00010 -0.01752 -0.01766 2.13328 D19 -2.12288 -0.00053 -0.00006 0.00218 0.00222 -2.12066 D20 2.07278 0.00049 0.00024 0.03244 0.03260 2.10539 D21 0.00851 -0.00014 -0.00008 -0.00384 -0.00391 0.00461 D22 -0.54042 -0.00002 -0.00005 0.00760 0.00754 -0.53288 D23 -2.64128 0.00074 0.00023 0.03529 0.03558 -2.60571 D24 1.58856 -0.00089 -0.00013 -0.00509 -0.00525 1.58331 D25 2.60580 0.00017 0.00001 0.01117 0.01117 2.61696 D26 0.50493 0.00093 0.00029 0.03886 0.03921 0.54414 D27 -1.54841 -0.00070 -0.00007 -0.00152 -0.00162 -1.55003 D28 1.03281 0.00006 -0.00001 0.00906 0.00902 1.04183 D29 -1.06806 0.00082 0.00028 0.03675 0.03706 -1.03100 D30 -3.12140 -0.00082 -0.00008 -0.00363 -0.00377 -3.12517 D31 -2.11354 0.00015 -0.00004 0.01025 0.01019 -2.10336 D32 2.06878 0.00091 0.00025 0.03794 0.03823 2.10701 D33 0.01543 -0.00072 -0.00012 -0.00244 -0.00260 0.01283 Item Value Threshold Converged? Maximum Force 0.005829 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.100821 0.001800 NO RMS Displacement 0.022241 0.001200 NO Predicted change in Energy=-5.186860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.041868 -0.013212 -0.037805 2 6 0 -0.033981 -0.015939 2.021235 3 6 0 -0.065023 -0.018797 -2.100852 4 6 0 1.935621 0.563178 -0.052687 5 8 0 3.063353 0.891110 -0.063396 6 8 0 -0.090991 -0.023620 -3.273772 7 8 0 -0.039794 -0.018778 3.195391 8 15 0 -0.678239 2.348221 -0.036254 9 17 0 0.044438 3.597885 -1.754233 10 17 0 0.034806 3.628796 1.652010 11 17 0 -2.842423 2.931789 -0.044452 12 15 0 0.676498 -2.350983 -0.044864 13 17 0 1.948661 -3.076284 1.640009 14 17 0 1.945244 -3.032873 -1.765554 15 17 0 -0.862419 -3.983328 -0.066083 16 6 0 -2.023292 -0.583657 -0.030289 17 8 0 -3.150765 -0.907171 -0.029491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059058 0.000000 3 C 2.063184 4.122206 0.000000 4 C 2.059833 2.918195 2.921687 0.000000 5 O 3.234324 3.842123 3.842642 1.174493 0.000000 6 O 3.236356 5.295320 1.173217 3.850569 4.592726 7 O 3.233202 1.174174 5.296304 3.845900 4.590982 8 P 2.445677 3.199622 3.200214 3.165266 4.015398 9 Cl 3.999199 5.226857 3.634902 3.959960 4.393109 10 Cl 4.015666 3.664035 5.234394 3.989624 4.428278 11 Cl 4.064011 4.565470 4.544083 5.332926 6.248434 12 P 2.445664 3.197807 3.196253 3.174553 4.025989 13 Cl 4.019910 3.666321 5.234233 4.013860 4.459186 14 Cl 4.006505 5.230583 3.638441 3.983163 4.420990 15 Cl 4.054124 4.558879 4.526989 5.338532 6.258741 16 C 2.061918 2.913488 2.905360 4.121738 5.296225 17 O 3.234883 3.835898 3.821197 5.294694 6.469175 6 7 8 9 10 6 O 0.000000 7 O 6.469368 0.000000 8 P 4.056108 4.056331 0.000000 9 Cl 3.929712 6.130752 2.243964 0.000000 10 Cl 6.133457 3.961361 2.235742 3.406397 0.000000 11 Cl 5.170429 5.201650 2.241498 3.420673 3.412074 12 P 4.053579 4.056046 4.890592 6.221773 6.248912 13 Cl 6.133855 3.965036 6.255854 7.726026 6.972882 14 Cl 3.934028 6.134829 6.231317 6.897836 7.727053 15 Cl 5.153994 5.199191 6.334297 7.819657 7.855017 16 C 3.816755 3.828624 3.225696 4.973207 4.981030 17 O 4.546233 4.568068 4.087909 5.786154 5.792262 11 12 13 14 15 11 Cl 0.000000 12 P 6.347478 0.000000 13 Cl 7.866946 2.232321 0.000000 14 Cl 7.839716 2.243985 3.405842 0.000000 15 Cl 7.193034 2.243494 3.411106 3.416802 0.000000 16 C 3.609645 3.226843 4.977900 4.975850 3.592585 17 O 3.851352 4.090570 5.787610 5.788077 3.834138 16 17 16 C 0.000000 17 O 1.172969 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 0.000113 0.042688 -0.011617 2 6 0 0.000074 -0.061181 -2.068053 3 6 0 0.003947 0.163694 2.048012 4 6 0 -0.009417 -2.014077 0.100350 5 8 0 -0.014102 -3.186701 0.166411 6 8 0 0.004186 0.245238 3.218392 7 8 0 -0.001553 -0.110159 -3.241204 8 15 0 -2.445257 0.004429 -0.005620 9 17 0 -3.443570 -0.952192 1.761758 10 17 0 -3.483932 -1.111983 -1.640650 11 17 0 -3.602193 1.922626 -0.085204 12 15 0 2.445327 -0.004039 -0.008091 13 17 0 3.488946 -1.105682 -1.645315 14 17 0 3.454264 -0.953827 1.756963 15 17 0 3.590839 1.923609 -0.080494 16 6 0 0.002862 2.101945 -0.116313 17 8 0 0.003394 3.273572 -0.172395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994427 0.1330149 0.1329077 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 995.5666178082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 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. 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.575946138 A.U. after 20 cycles Convg = 0.9951D-09 -V/T = 2.2191 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000337957 0.000122647 -0.000097879 2 6 -0.000325448 0.000157850 0.002520335 3 6 -0.000275058 0.000228895 -0.000881996 4 6 0.001879688 0.000196635 -0.000130851 5 8 -0.002036257 -0.000500740 0.000088983 6 8 0.000064957 -0.000106588 0.001492859 7 8 0.000026161 -0.000099781 -0.002557220 8 15 -0.000461537 -0.000057648 -0.001370980 9 17 -0.000071902 -0.000126765 0.000225038 10 17 0.000487640 0.000192739 0.000860997 11 17 0.000087284 -0.000089490 -0.000036940 12 15 -0.001303023 -0.000461484 -0.001875198 13 17 0.000893337 0.000016069 0.001280801 14 17 -0.000004197 0.000295046 0.000255791 15 17 0.000224945 0.000170606 0.000055132 16 6 -0.001276947 -0.000495736 0.000108501 17 8 0.001752399 0.000557747 0.000062628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557220 RMS 0.000895438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002557062 RMS 0.000580358 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 Update second derivatives using D2CorX and points 3 4 5 DE= -5.65D-04 DEPred=-5.19D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.2461D+00 3.9812D-01 Trust test= 1.09D+00 RLast= 1.33D-01 DXMaxT set to 7.41D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.02571 0.03114 0.03152 Eigenvalues --- 0.03442 0.04433 0.04441 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04443 0.04500 0.06366 Eigenvalues --- 0.06425 0.08216 0.08963 0.09548 0.10120 Eigenvalues --- 0.10194 0.10533 0.11330 0.13559 0.13712 Eigenvalues --- 0.13712 0.15408 0.17344 0.17622 0.18044 Eigenvalues --- 0.19120 0.22962 0.24971 0.24978 0.24987 Eigenvalues --- 0.24993 0.24993 0.25000 0.25000 0.25003 Eigenvalues --- 0.25186 1.08351 1.08848 1.08861 1.17554 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12927897D-04 EMin= 2.28892056D-03 Quartic linear search produced a step of 0.14828. Iteration 1 RMS(Cart)= 0.01660075 RMS(Int)= 0.00011645 Iteration 2 RMS(Cart)= 0.00011236 RMS(Int)= 0.00002518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89106 -0.00004 -0.00092 0.00167 0.00075 3.89180 R2 3.89885 -0.00061 -0.00235 -0.00322 -0.00557 3.89329 R3 3.89252 -0.00024 -0.00154 -0.00008 -0.00162 3.89090 R4 4.62166 -0.00009 0.00291 -0.00070 0.00220 4.62386 R5 4.62163 -0.00007 0.00256 -0.00053 0.00203 4.62366 R6 3.89646 -0.00047 -0.00180 -0.00219 -0.00399 3.89247 R7 2.21887 -0.00256 0.00080 -0.00257 -0.00177 2.21710 R8 2.21706 -0.00149 0.00118 -0.00148 -0.00030 2.21676 R9 2.21947 -0.00210 0.00096 -0.00210 -0.00114 2.21833 R10 4.24048 -0.00027 0.00245 -0.01054 -0.00808 4.23239 R11 4.22494 0.00092 0.00294 0.00594 0.00888 4.23382 R12 4.23582 -0.00011 0.00159 -0.00418 -0.00259 4.23323 R13 4.21848 0.00147 0.00330 0.00946 0.01276 4.23124 R14 4.24052 -0.00029 0.00151 -0.00842 -0.00691 4.23361 R15 4.23959 -0.00028 0.00078 -0.00788 -0.00710 4.23249 R16 2.21659 -0.00184 0.00110 -0.00184 -0.00074 2.21585 A1 1.57471 0.00012 0.00023 0.00201 0.00224 1.57695 A2 1.57244 -0.00012 0.00105 -0.00082 0.00024 1.57268 A3 1.57129 0.00019 0.00090 0.00061 0.00152 1.57281 A4 1.57047 -0.00022 -0.00041 -0.00357 -0.00398 1.56648 A5 1.57510 0.00010 0.00031 0.00221 0.00252 1.57763 A6 1.57112 -0.00024 -0.00097 -0.00079 -0.00174 1.56938 A7 1.56862 0.00019 -0.00096 0.00118 0.00022 1.56884 A8 1.56291 0.00000 -0.00013 -0.00066 -0.00079 1.56212 A9 1.55042 0.00007 -0.00013 -0.00056 -0.00071 1.54970 A10 1.55627 -0.00070 -0.00074 -0.00436 -0.00513 1.55114 A11 1.58788 0.00040 0.00039 0.00268 0.00311 1.59099 A12 1.58862 0.00023 0.00046 0.00223 0.00273 1.59135 A13 2.04141 0.00028 0.00102 0.00195 0.00297 2.04437 A14 2.06070 -0.00107 -0.00276 -0.00671 -0.00948 2.05122 A15 2.09741 0.00003 -0.00023 0.00064 0.00039 2.09779 A16 1.72787 0.00050 0.00098 0.00148 0.00247 1.73034 A17 1.73469 -0.00015 0.00161 0.00148 0.00308 1.73776 A18 1.73308 0.00061 0.00000 0.00223 0.00220 1.73528 A19 2.06666 -0.00134 -0.00356 -0.00925 -0.01286 2.05380 A20 2.04739 -0.00022 0.00013 -0.00119 -0.00116 2.04624 A21 2.08752 0.00051 0.00094 0.00483 0.00577 2.09329 A22 1.72927 0.00085 -0.00072 -0.00020 -0.00104 1.72823 A23 1.73316 0.00051 0.00049 0.00259 0.00312 1.73627 A24 1.73096 -0.00002 0.00349 0.00460 0.00804 1.73901 A25 3.14033 0.00023 -0.00041 0.00627 0.00586 3.14619 A26 3.14006 0.00026 -0.00051 0.00704 0.00654 3.14660 A27 3.14223 -0.00019 0.00057 -0.00525 -0.00467 3.13755 A28 3.14247 0.00012 -0.00058 0.00319 0.00261 3.14508 A29 3.13014 -0.00002 -0.00136 -0.00008 -0.00144 3.12871 A30 3.15584 0.00000 0.00112 -0.00037 0.00075 3.15659 A31 3.14404 -0.00012 0.00098 -0.00324 -0.00226 3.14178 A32 3.14551 -0.00011 0.00108 -0.00299 -0.00190 3.14361 D1 2.60135 0.00011 -0.00292 -0.01059 -0.01353 2.58782 D2 0.54104 0.00007 -0.00285 -0.00864 -0.01147 0.52956 D3 -1.57875 0.00019 0.00022 -0.00590 -0.00568 -1.58443 D4 -0.54843 -0.00012 -0.00346 -0.01485 -0.01832 -0.56676 D5 -2.60874 -0.00016 -0.00338 -0.01289 -0.01626 -2.62501 D6 1.55466 -0.00003 -0.00031 -0.01015 -0.01047 1.54419 D7 1.02666 -0.00002 -0.00313 -0.01262 -0.01576 1.01090 D8 -1.03365 -0.00005 -0.00306 -0.01066 -0.01370 -1.04735 D9 3.12975 0.00007 0.00001 -0.00792 -0.00791 3.12185 D10 -2.11135 -0.00012 -0.00332 -0.01417 -0.01750 -2.12885 D11 2.11153 -0.00015 -0.00324 -0.01222 -0.01544 2.09609 D12 -0.00826 -0.00003 -0.00017 -0.00948 -0.00965 -0.01790 D13 2.05293 -0.00031 -0.00217 -0.00698 -0.00909 2.04384 D14 -0.00421 0.00011 0.00234 0.00450 0.00681 0.00260 D15 -2.10499 -0.00022 -0.00308 -0.00659 -0.00965 -2.11464 D16 0.00802 -0.00009 -0.00171 -0.00300 -0.00469 0.00333 D17 -2.04912 0.00033 0.00280 0.00847 0.01122 -2.03790 D18 2.13328 0.00000 -0.00262 -0.00261 -0.00524 2.12804 D19 -2.12066 -0.00011 0.00033 -0.00125 -0.00088 -2.12154 D20 2.10539 0.00031 0.00483 0.01023 0.01502 2.12041 D21 0.00461 -0.00002 -0.00058 -0.00086 -0.00144 0.00317 D22 -0.53288 -0.00015 0.00112 0.00561 0.00673 -0.52615 D23 -2.60571 0.00001 0.00528 0.01518 0.02047 -2.58524 D24 1.58331 -0.00022 -0.00078 0.00506 0.00427 1.58758 D25 2.61696 0.00006 0.00166 0.00982 0.01147 2.62843 D26 0.54414 0.00023 0.00581 0.01938 0.02521 0.56934 D27 -1.55003 0.00000 -0.00024 0.00926 0.00901 -1.54103 D28 1.04183 -0.00004 0.00134 0.00761 0.00894 1.05076 D29 -1.03100 0.00013 0.00550 0.01717 0.02268 -1.00832 D30 -3.12517 -0.00010 -0.00056 0.00705 0.00648 -3.11869 D31 -2.10336 0.00007 0.00151 0.00917 0.01068 -2.09268 D32 2.10701 0.00023 0.00567 0.01874 0.02442 2.13143 D33 0.01283 0.00001 -0.00039 0.00862 0.00822 0.02105 Item Value Threshold Converged? Maximum Force 0.002557 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.055255 0.001800 NO RMS Displacement 0.016614 0.001200 NO Predicted change in Energy=-6.239994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.047676 -0.014547 -0.041702 2 6 0 -0.037990 -0.015630 2.017729 3 6 0 -0.082963 -0.021250 -2.101627 4 6 0 1.930760 0.555272 -0.063384 5 8 0 3.057408 0.884699 -0.075919 6 8 0 -0.114491 -0.034242 -3.274192 7 8 0 -0.042204 -0.024460 3.190925 8 15 0 -0.675127 2.350478 -0.042110 9 17 0 0.068949 3.604388 -1.742185 10 17 0 0.036683 3.610864 1.667956 11 17 0 -2.835406 2.942966 -0.060145 12 15 0 0.675477 -2.351955 -0.051262 13 17 0 1.943261 -3.055260 1.655062 14 17 0 1.974484 -3.016542 -1.751257 15 17 0 -0.848248 -3.993255 -0.079777 16 6 0 -2.027464 -0.582814 -0.023808 17 8 0 -3.155627 -0.902376 -0.015391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059454 0.000000 3 C 2.060238 4.119605 0.000000 4 C 2.058973 2.921119 2.922651 0.000000 5 O 3.232856 3.843884 3.845279 1.173889 0.000000 6 O 3.233240 5.292506 1.173060 3.852254 4.597211 7 O 3.232647 1.173237 5.292711 3.849572 4.594174 8 P 2.446842 3.201148 3.196461 3.164469 4.010170 9 Cl 4.000242 5.220433 3.646578 3.947382 4.370817 10 Cl 4.009195 3.644088 5.236060 3.990201 4.426945 11 Cl 4.064315 4.571257 4.531023 5.330800 6.241952 12 P 2.446737 3.201276 3.195530 3.166678 4.018723 13 Cl 4.011082 3.646400 5.236747 3.998644 4.445323 14 Cl 4.002960 5.221186 3.650701 3.950783 4.381686 15 Cl 4.058631 4.569195 4.522207 5.330314 6.248888 16 C 2.059808 2.906472 2.900650 4.118779 5.292659 17 O 3.232381 3.826167 3.817071 5.291348 6.465222 6 7 8 9 10 6 O 0.000000 7 O 6.465528 0.000000 8 P 4.055558 4.061212 0.000000 9 Cl 3.952256 6.125069 2.239686 0.000000 10 Cl 6.142839 3.942238 2.240440 3.410299 0.000000 11 Cl 5.157251 5.213162 2.240128 3.420820 3.417794 12 P 4.047607 4.055130 4.892555 6.221344 6.238507 13 Cl 6.136647 3.935314 6.241663 7.707480 6.933427 14 Cl 3.946804 6.119212 6.224671 6.889693 7.705102 15 Cl 5.139695 5.205625 6.346207 7.831286 7.852407 16 C 3.811219 3.819362 3.230070 4.988029 4.970885 17 O 4.541139 4.554624 4.090801 5.804363 5.778740 11 12 13 14 15 11 Cl 0.000000 12 P 6.353154 0.000000 13 Cl 7.858519 2.239075 0.000000 14 Cl 7.842872 2.240331 3.406683 0.000000 15 Cl 7.215285 2.239736 3.417898 3.422810 0.000000 16 C 3.617349 3.230558 4.969734 4.992265 3.608988 17 O 3.858912 4.096330 5.781347 5.813859 3.857677 16 17 16 C 0.000000 17 O 1.172579 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 0.000102 0.051132 -0.008790 2 6 0 -0.000382 -0.090552 -2.063364 3 6 0 0.001009 0.219547 2.044553 4 6 0 -0.001720 -2.002052 0.145506 5 8 0 -0.007501 -3.172612 0.233656 6 8 0 0.007188 0.328915 3.212488 7 8 0 0.004551 -0.159671 -3.234553 8 15 0 -2.446236 0.002185 -0.000223 9 17 0 -3.442727 -0.947083 1.766720 10 17 0 -3.464803 -1.137634 -1.638180 11 17 0 -3.611696 1.912497 -0.103110 12 15 0 2.446319 0.001320 -0.000991 13 17 0 3.468621 -1.131168 -1.639840 14 17 0 3.446963 -0.952300 1.762075 15 17 0 3.603587 1.916432 -0.098429 16 6 0 0.000067 2.105429 -0.159357 17 8 0 -0.004043 3.274993 -0.243297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992727 0.1332123 0.1330732 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 995.9939742616 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 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. 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. SCF Done: E(RB3LYP) = -623.576011202 A.U. after 15 cycles Convg = 0.4531D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000054800 0.000203456 -0.000364262 2 6 0.000138149 -0.000438454 0.001225411 3 6 0.000187949 -0.000431839 -0.000711038 4 6 0.000945460 0.000605308 0.000016909 5 8 -0.000817615 -0.000432060 0.000011813 6 8 -0.000105903 0.000219587 0.000639703 7 8 -0.000152106 0.000195728 -0.001025680 8 15 -0.000004202 -0.000627390 0.000207557 9 17 0.000040292 0.000224517 -0.000222744 10 17 0.000106500 0.000074573 0.000123360 11 17 -0.000045752 0.000100114 -0.000092645 12 15 -0.000410303 0.000602736 -0.000018569 13 17 0.000223630 -0.000048019 0.000377460 14 17 0.000021655 -0.000104234 -0.000207479 15 17 0.000045869 -0.000252233 -0.000116736 16 6 -0.000862404 0.000052086 0.000133271 17 8 0.000743581 0.000056125 0.000023669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225411 RMS 0.000422132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001026565 RMS 0.000261474 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 3 4 5 6 DE= -6.51D-05 DEPred=-6.24D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 8.14D-02 DXNew= 1.2461D+00 2.4425D-01 Trust test= 1.04D+00 RLast= 8.14D-02 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00215 0.00230 0.02280 0.03106 0.03176 Eigenvalues --- 0.03474 0.04429 0.04441 0.04441 0.04441 Eigenvalues --- 0.04441 0.04442 0.04454 0.05280 0.06258 Eigenvalues --- 0.06453 0.08748 0.09521 0.09606 0.10082 Eigenvalues --- 0.10195 0.10579 0.11348 0.12994 0.13712 Eigenvalues --- 0.13712 0.14411 0.17310 0.17468 0.18295 Eigenvalues --- 0.19268 0.22549 0.24956 0.24976 0.24987 Eigenvalues --- 0.24990 0.24992 0.24999 0.25002 0.25120 Eigenvalues --- 0.26058 1.08235 1.08853 1.08861 1.10656 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.11176760D-05. DIIS coeffs: 1.03001 -0.03001 Iteration 1 RMS(Cart)= 0.00864623 RMS(Int)= 0.00002837 Iteration 2 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89180 0.00020 0.00002 0.00190 0.00192 3.89373 R2 3.89329 0.00007 -0.00017 -0.00046 -0.00063 3.89266 R3 3.89090 0.00017 -0.00005 0.00114 0.00109 3.89199 R4 4.62386 -0.00025 0.00007 -0.00147 -0.00141 4.62245 R5 4.62366 -0.00022 0.00006 -0.00135 -0.00129 4.62237 R6 3.89247 0.00009 -0.00012 0.00001 -0.00011 3.89237 R7 2.21710 -0.00103 -0.00005 -0.00107 -0.00113 2.21597 R8 2.21676 -0.00064 -0.00001 -0.00038 -0.00039 2.21637 R9 2.21833 -0.00091 -0.00003 -0.00082 -0.00086 2.21747 R10 4.23239 0.00031 -0.00024 0.00208 0.00184 4.23423 R11 4.23382 0.00017 0.00027 0.00309 0.00335 4.23717 R12 4.23323 0.00007 -0.00008 0.00033 0.00026 4.23348 R13 4.23124 0.00043 0.00038 0.00528 0.00567 4.23690 R14 4.23361 0.00020 -0.00021 0.00086 0.00065 4.23426 R15 4.23249 0.00016 -0.00021 0.00024 0.00003 4.23252 R16 2.21585 -0.00073 -0.00002 -0.00056 -0.00058 2.21527 A1 1.57695 0.00004 0.00007 0.00079 0.00086 1.57781 A2 1.57268 0.00010 0.00001 0.00053 0.00054 1.57322 A3 1.57281 -0.00030 0.00005 -0.00083 -0.00078 1.57203 A4 1.56648 -0.00014 -0.00012 -0.00267 -0.00279 1.56369 A5 1.57763 0.00004 0.00008 0.00135 0.00143 1.57905 A6 1.56938 0.00028 -0.00005 0.00074 0.00069 1.57007 A7 1.56884 -0.00007 0.00001 -0.00031 -0.00030 1.56855 A8 1.56212 0.00006 -0.00002 0.00053 0.00051 1.56263 A9 1.54970 -0.00023 -0.00002 -0.00136 -0.00139 1.54831 A10 1.55114 -0.00013 -0.00015 -0.00188 -0.00204 1.54910 A11 1.59099 0.00008 0.00009 0.00125 0.00135 1.59234 A12 1.59135 0.00028 0.00008 0.00200 0.00209 1.59344 A13 2.04437 0.00015 0.00009 0.00091 0.00100 2.04537 A14 2.05122 -0.00015 -0.00028 -0.00262 -0.00290 2.04832 A15 2.09779 0.00019 0.00001 0.00109 0.00110 2.09889 A16 1.73034 0.00002 0.00007 0.00020 0.00028 1.73062 A17 1.73776 -0.00027 0.00009 -0.00048 -0.00039 1.73737 A18 1.73528 0.00001 0.00007 0.00101 0.00108 1.73636 A19 2.05380 -0.00034 -0.00039 -0.00402 -0.00441 2.04939 A20 2.04624 -0.00004 -0.00003 -0.00079 -0.00083 2.04540 A21 2.09329 0.00056 0.00017 0.00368 0.00386 2.09715 A22 1.72823 0.00025 -0.00003 0.00032 0.00027 1.72851 A23 1.73627 -0.00009 0.00009 0.00094 0.00104 1.73732 A24 1.73901 -0.00040 0.00024 0.00001 0.00025 1.73926 A25 3.14619 -0.00049 0.00018 -0.01009 -0.00991 3.13628 A26 3.14660 -0.00053 0.00020 -0.01071 -0.01051 3.13609 A27 3.13755 0.00041 -0.00014 0.00847 0.00833 3.14588 A28 3.14508 -0.00033 0.00008 -0.00701 -0.00693 3.13814 A29 3.12871 -0.00017 -0.00004 -0.00417 -0.00421 3.12449 A30 3.15659 0.00011 0.00002 0.00264 0.00266 3.15926 A31 3.14178 0.00000 -0.00007 -0.00038 -0.00045 3.14133 A32 3.14361 -0.00005 -0.00006 -0.00142 -0.00147 3.14214 D1 2.58782 0.00009 -0.00041 -0.00402 -0.00443 2.58338 D2 0.52956 0.00006 -0.00034 -0.00285 -0.00320 0.52637 D3 -1.58443 0.00001 -0.00017 -0.00282 -0.00299 -1.58742 D4 -0.56676 0.00003 -0.00055 -0.00614 -0.00669 -0.57345 D5 -2.62501 0.00000 -0.00049 -0.00497 -0.00546 -2.63047 D6 1.54419 -0.00005 -0.00031 -0.00494 -0.00525 1.53894 D7 1.01090 0.00006 -0.00047 -0.00480 -0.00528 1.00562 D8 -1.04735 0.00003 -0.00041 -0.00363 -0.00404 -1.05140 D9 3.12185 -0.00002 -0.00024 -0.00360 -0.00384 3.11801 D10 -2.12885 -0.00004 -0.00053 -0.00668 -0.00721 -2.13606 D11 2.09609 -0.00007 -0.00046 -0.00551 -0.00598 2.09011 D12 -0.01790 -0.00012 -0.00029 -0.00548 -0.00577 -0.02367 D13 2.04384 -0.00012 -0.00027 -0.00356 -0.00383 2.04001 D14 0.00260 -0.00001 0.00020 0.00140 0.00160 0.00420 D15 -2.11464 -0.00007 -0.00029 -0.00203 -0.00232 -2.11696 D16 0.00333 0.00000 -0.00014 -0.00106 -0.00119 0.00214 D17 -2.03790 0.00011 0.00034 0.00390 0.00423 -2.03367 D18 2.12804 0.00005 -0.00016 0.00048 0.00032 2.12836 D19 -2.12154 -0.00004 -0.00003 -0.00161 -0.00163 -2.12317 D20 2.12041 0.00007 0.00045 0.00335 0.00380 2.12420 D21 0.00317 0.00001 -0.00004 -0.00007 -0.00012 0.00305 D22 -0.52615 -0.00007 0.00020 0.00174 0.00194 -0.52421 D23 -2.58524 -0.00011 0.00061 0.00543 0.00605 -2.57919 D24 1.58758 -0.00001 0.00013 0.00271 0.00283 1.59041 D25 2.62843 0.00001 0.00034 0.00391 0.00425 2.63268 D26 0.56934 -0.00003 0.00076 0.00760 0.00836 0.57770 D27 -1.54103 0.00007 0.00027 0.00488 0.00515 -1.53588 D28 1.05076 -0.00003 0.00027 0.00254 0.00281 1.05358 D29 -1.00832 -0.00007 0.00068 0.00624 0.00692 -1.00140 D30 -3.11869 0.00003 0.00019 0.00352 0.00371 -3.11499 D31 -2.09268 0.00007 0.00032 0.00443 0.00475 -2.08793 D32 2.13143 0.00003 0.00073 0.00812 0.00886 2.14028 D33 0.02105 0.00013 0.00025 0.00540 0.00564 0.02669 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.028212 0.001800 NO RMS Displacement 0.008651 0.001200 NO Predicted change in Energy=-1.688857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.050407 -0.015394 -0.043573 2 6 0 -0.040365 -0.017800 2.016873 3 6 0 -0.089912 -0.024355 -2.103080 4 6 0 1.928910 0.553378 -0.067008 5 8 0 3.058013 0.872604 -0.080128 6 8 0 -0.129420 -0.027353 -3.275264 7 8 0 -0.051092 -0.017142 3.189465 8 15 0 -0.672943 2.350159 -0.043698 9 17 0 0.080154 3.607014 -1.738901 10 17 0 0.039643 3.603339 1.673650 11 17 0 -2.831449 2.949386 -0.067372 12 15 0 0.675889 -2.351114 -0.052848 13 17 0 1.942703 -3.045325 1.661837 14 17 0 1.985876 -3.009375 -1.747324 15 17 0 -0.839078 -4.000419 -0.086757 16 6 0 -2.030451 -0.582353 -0.019951 17 8 0 -3.156245 -0.908914 -0.007005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060472 0.000000 3 C 2.059905 4.120256 0.000000 4 C 2.059550 2.923500 2.924895 0.000000 5 O 3.232979 3.845800 3.847897 1.173436 0.000000 6 O 3.232679 5.292895 1.172854 3.855759 4.602016 7 O 3.233039 1.172642 5.292692 3.853638 4.598742 8 P 2.446097 3.202083 3.196764 3.162057 4.013045 9 Cl 4.001627 5.221076 3.653545 3.941804 4.369917 10 Cl 4.006519 3.638248 5.238382 3.987666 4.432066 11 Cl 4.065056 4.575851 4.528053 5.329341 6.244914 12 P 2.446053 3.200175 3.194324 3.163280 4.008443 13 Cl 4.007667 3.636553 5.237593 3.992464 4.430410 14 Cl 4.001642 5.217696 3.653191 3.939533 4.358759 15 Cl 4.062548 4.574326 4.520607 5.329092 6.239689 16 C 2.059752 2.903071 2.901117 4.119302 5.292731 17 O 3.232019 3.820847 3.818163 5.291569 6.464995 6 7 8 9 10 6 O 0.000000 7 O 6.465212 0.000000 8 P 4.048580 4.055140 0.000000 9 Cl 3.951323 6.118867 2.240659 0.000000 10 Cl 6.140217 3.926043 2.242214 3.412794 0.000000 11 Cl 5.143200 5.209382 2.240263 3.421098 3.420816 12 P 4.053684 4.060606 4.890950 6.220688 6.232264 13 Cl 6.146285 3.934306 6.233916 7.699852 6.915672 14 Cl 3.962516 6.121649 6.220632 6.885379 7.695380 15 Cl 5.143486 5.217380 6.352897 7.838852 7.854192 16 C 3.810381 3.812831 3.231566 4.996022 4.967252 17 O 4.540962 4.544739 4.097522 5.819566 5.779164 11 12 13 14 15 11 Cl 0.000000 12 P 6.355858 0.000000 13 Cl 7.856160 2.242073 0.000000 14 Cl 7.844469 2.240675 3.409624 0.000000 15 Cl 7.229779 2.239751 3.421708 3.423451 0.000000 16 C 3.621744 3.233245 4.967957 5.000514 3.620360 17 O 3.872418 4.094788 5.774820 5.820829 3.864327 16 17 16 C 0.000000 17 O 1.172271 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 0.000185 0.055487 -0.006994 2 6 0 0.001458 -0.073615 -2.063417 3 6 0 0.001702 0.215937 2.046653 4 6 0 -0.000081 -1.999061 0.136471 5 8 0 0.004795 -3.169653 0.217969 6 8 0 -0.004154 0.323013 3.214594 7 8 0 -0.004304 -0.131868 -3.234596 8 15 0 -2.445298 0.001220 0.000832 9 17 0 -3.442300 -0.968792 1.757424 10 17 0 -3.456263 -1.127868 -1.651631 11 17 0 -3.617025 1.908710 -0.084684 12 15 0 2.445652 0.002523 0.000859 13 17 0 3.459406 -1.121778 -1.652967 14 17 0 3.443076 -0.974346 1.753429 15 17 0 3.612751 1.912498 -0.078882 16 6 0 -0.001494 2.110222 -0.150653 17 8 0 0.001595 3.279669 -0.231925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990683 0.1332563 0.1331236 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 996.0076848506 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -623.576017485 A.U. after 13 cycles Convg = 0.9256D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000189032 -0.000181236 -0.000118696 2 6 -0.000262895 0.000625052 0.000079586 3 6 -0.000211371 0.000658316 -0.000257800 4 6 0.000340298 -0.000404210 -0.000031506 5 8 -0.000199512 0.000186254 0.000017620 6 8 0.000094474 -0.000308355 0.000157961 7 8 0.000069924 -0.000304297 -0.000053420 8 15 0.000082233 -0.000336034 0.000353272 9 17 -0.000012391 0.000088843 -0.000038465 10 17 -0.000045066 0.000003114 -0.000175658 11 17 0.000022796 0.000078338 -0.000060109 12 15 0.000002824 0.000432074 0.000365781 13 17 -0.000098557 -0.000025992 -0.000074898 14 17 -0.000068629 -0.000103903 -0.000119832 15 17 0.000092896 -0.000180024 -0.000092340 16 6 -0.000017688 -0.000441928 0.000017629 17 8 0.000021630 0.000213990 0.000030875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658316 RMS 0.000227253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000712211 RMS 0.000189913 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 3 4 5 6 7 DE= -6.28D-06 DEPred=-1.69D-05 R= 3.72D-01 Trust test= 3.72D-01 RLast= 3.51D-02 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00210 0.00230 0.02212 0.03091 0.03127 Eigenvalues --- 0.03489 0.04369 0.04441 0.04441 0.04441 Eigenvalues --- 0.04441 0.04442 0.04460 0.05904 0.06424 Eigenvalues --- 0.08463 0.09193 0.09393 0.09585 0.09887 Eigenvalues --- 0.10196 0.10559 0.11359 0.12216 0.13712 Eigenvalues --- 0.13714 0.14082 0.17282 0.17600 0.18430 Eigenvalues --- 0.19119 0.22166 0.24916 0.24968 0.24986 Eigenvalues --- 0.24988 0.24991 0.24998 0.25004 0.25281 Eigenvalues --- 0.28824 1.07197 1.08308 1.08861 1.08951 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.99313476D-06. DIIS coeffs: 0.60259 0.45544 -0.05803 Iteration 1 RMS(Cart)= 0.00223535 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89373 0.00002 -0.00072 0.00099 0.00027 3.89400 R2 3.89266 0.00010 -0.00007 0.00065 0.00058 3.89324 R3 3.89199 0.00008 -0.00053 0.00104 0.00051 3.89250 R4 4.62245 -0.00017 0.00069 -0.00220 -0.00151 4.62094 R5 4.62237 -0.00014 0.00063 -0.00191 -0.00128 4.62109 R6 3.89237 0.00006 -0.00019 0.00059 0.00040 3.89277 R7 2.21597 -0.00005 0.00034 -0.00055 -0.00021 2.21576 R8 2.21637 -0.00016 0.00014 -0.00037 -0.00024 2.21614 R9 2.21747 -0.00014 0.00027 -0.00052 -0.00025 2.21722 R10 4.23423 0.00007 -0.00120 0.00326 0.00206 4.23630 R11 4.23717 -0.00015 -0.00082 0.00027 -0.00055 4.23662 R12 4.23348 0.00000 -0.00025 0.00073 0.00048 4.23396 R13 4.23690 -0.00010 -0.00151 0.00126 -0.00025 4.23665 R14 4.23426 0.00008 -0.00066 0.00220 0.00154 4.23581 R15 4.23252 0.00007 -0.00042 0.00179 0.00137 4.23388 R16 2.21527 -0.00008 0.00019 -0.00039 -0.00020 2.21507 A1 1.57781 0.00005 -0.00021 0.00048 0.00027 1.57808 A2 1.57322 -0.00041 -0.00020 -0.00063 -0.00083 1.57239 A3 1.57203 0.00030 0.00040 -0.00003 0.00037 1.57239 A4 1.56369 -0.00008 0.00088 -0.00168 -0.00080 1.56289 A5 1.57905 0.00001 -0.00042 0.00071 0.00029 1.57935 A6 1.57007 -0.00030 -0.00037 0.00001 -0.00036 1.56971 A7 1.56855 0.00042 0.00013 0.00073 0.00086 1.56940 A8 1.56263 0.00002 -0.00025 0.00048 0.00024 1.56286 A9 1.54831 0.00018 0.00051 -0.00036 0.00015 1.54846 A10 1.54910 -0.00027 0.00051 -0.00109 -0.00058 1.54852 A11 1.59234 0.00025 -0.00036 0.00095 0.00059 1.59293 A12 1.59344 -0.00017 -0.00067 0.00051 -0.00016 1.59328 A13 2.04537 0.00006 -0.00022 0.00004 -0.00019 2.04518 A14 2.04832 0.00019 0.00060 0.00025 0.00085 2.04917 A15 2.09889 0.00013 -0.00041 0.00101 0.00059 2.09949 A16 1.73062 -0.00015 0.00003 -0.00071 -0.00068 1.72994 A17 1.73737 -0.00017 0.00033 -0.00133 -0.00099 1.73638 A18 1.73636 -0.00016 -0.00030 0.00036 0.00005 1.73641 A19 2.04939 0.00005 0.00101 -0.00028 0.00073 2.05012 A20 2.04540 -0.00001 0.00026 -0.00052 -0.00026 2.04514 A21 2.09715 0.00042 -0.00120 0.00226 0.00106 2.09820 A22 1.72851 0.00002 -0.00017 0.00066 0.00048 1.72899 A23 1.73732 -0.00026 -0.00023 -0.00012 -0.00036 1.73696 A24 1.73926 -0.00034 0.00037 -0.00239 -0.00203 1.73723 A25 3.13628 0.00069 0.00428 0.00170 0.00598 3.14226 A26 3.13609 0.00071 0.00456 0.00151 0.00606 3.14215 A27 3.14588 -0.00052 -0.00358 -0.00071 -0.00429 3.14159 A28 3.13814 0.00044 0.00291 0.00089 0.00380 3.14194 A29 3.12449 -0.00002 0.00159 -0.00256 -0.00097 3.12352 A30 3.15926 0.00000 -0.00102 0.00141 0.00040 3.15966 A31 3.14133 -0.00003 0.00005 -0.00031 -0.00026 3.14107 A32 3.14214 -0.00005 0.00047 -0.00132 -0.00085 3.14129 D1 2.58338 0.00008 0.00098 -0.00020 0.00078 2.58416 D2 0.52637 0.00008 0.00061 0.00056 0.00117 0.52753 D3 -1.58742 0.00001 0.00086 -0.00119 -0.00033 -1.58775 D4 -0.57345 0.00000 0.00160 -0.00141 0.00018 -0.57326 D5 -2.63047 0.00001 0.00123 -0.00065 0.00057 -2.62989 D6 1.53894 -0.00006 0.00148 -0.00240 -0.00092 1.53801 D7 1.00562 0.00002 0.00118 -0.00070 0.00049 1.00611 D8 -1.05140 0.00003 0.00081 0.00006 0.00088 -1.05052 D9 3.11801 -0.00004 0.00107 -0.00169 -0.00062 3.11739 D10 -2.13606 -0.00001 0.00185 -0.00189 -0.00004 -2.13610 D11 2.09011 0.00000 0.00148 -0.00113 0.00035 2.09045 D12 -0.02367 -0.00007 0.00173 -0.00288 -0.00115 -0.02483 D13 2.04001 -0.00002 0.00099 -0.00103 -0.00004 2.03997 D14 0.00420 -0.00004 -0.00024 -0.00067 -0.00091 0.00328 D15 -2.11696 0.00001 0.00036 0.00072 0.00109 -2.11587 D16 0.00214 0.00003 0.00020 0.00035 0.00055 0.00270 D17 -2.03367 0.00001 -0.00103 0.00072 -0.00032 -2.03399 D18 2.12836 0.00006 -0.00043 0.00211 0.00168 2.13004 D19 -2.12317 -0.00001 0.00060 -0.00146 -0.00086 -2.12403 D20 2.12420 -0.00004 -0.00064 -0.00109 -0.00173 2.12248 D21 0.00305 0.00001 -0.00004 0.00030 0.00027 0.00332 D22 -0.52421 -0.00004 -0.00038 -0.00021 -0.00058 -0.52480 D23 -2.57919 -0.00010 -0.00122 -0.00045 -0.00166 -2.58085 D24 1.59041 0.00001 -0.00088 0.00150 0.00062 1.59103 D25 2.63268 0.00000 -0.00102 0.00098 -0.00005 2.63263 D26 0.57770 -0.00006 -0.00186 0.00073 -0.00113 0.57658 D27 -1.53588 0.00006 -0.00152 0.00268 0.00116 -1.53473 D28 1.05358 0.00000 -0.00060 0.00028 -0.00032 1.05325 D29 -1.00140 -0.00006 -0.00143 0.00003 -0.00140 -1.00280 D30 -3.11499 0.00005 -0.00110 0.00198 0.00088 -3.11411 D31 -2.08793 0.00003 -0.00127 0.00148 0.00021 -2.08772 D32 2.14028 -0.00003 -0.00210 0.00123 -0.00087 2.13941 D33 0.02669 0.00008 -0.00177 0.00318 0.00141 0.02811 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.010057 0.001800 NO RMS Displacement 0.002235 0.001200 NO Predicted change in Energy=-9.155917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.050544 -0.015228 -0.043583 2 6 0 -0.041751 -0.016679 2.017015 3 6 0 -0.090612 -0.023076 -2.103391 4 6 0 1.929232 0.552941 -0.066644 5 8 0 3.056945 0.876584 -0.079306 6 8 0 -0.128892 -0.032386 -3.275458 7 8 0 -0.052171 -0.022464 3.189486 8 15 0 -0.672415 2.349673 -0.043153 9 17 0 0.080884 3.606899 -1.739434 10 17 0 0.040720 3.604002 1.672747 11 17 0 -2.830673 2.950684 -0.068111 12 15 0 0.676112 -2.350130 -0.052228 13 17 0 1.943187 -3.044991 1.661824 14 17 0 1.984868 -3.008807 -1.748573 15 17 0 -0.837167 -4.001926 -0.087901 16 6 0 -2.030558 -0.583031 -0.019246 17 8 0 -3.157340 -0.905729 -0.005128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060617 0.000000 3 C 2.060213 4.120701 0.000000 4 C 2.059821 2.924188 2.925732 0.000000 5 O 3.233125 3.846348 3.848821 1.173304 0.000000 6 O 3.232870 5.293214 1.172729 3.856809 4.603387 7 O 3.233077 1.172531 5.293017 3.854793 4.599988 8 P 2.445298 3.200258 3.195780 3.161861 4.009916 9 Cl 4.001623 5.220753 3.652204 3.942243 4.366644 10 Cl 4.006613 3.637947 5.237572 3.987598 4.427879 11 Cl 4.065262 4.575051 4.526980 5.329716 6.242280 12 P 2.445377 3.200326 3.195358 3.162014 4.010085 13 Cl 4.007847 3.638243 5.238813 3.991605 4.432916 14 Cl 4.001426 5.219163 3.653506 3.939293 4.362575 15 Cl 4.063804 4.576631 4.522255 5.329187 6.242119 16 C 2.059963 2.902149 2.901827 4.119783 5.293087 17 O 3.232128 3.819210 3.819241 5.291948 6.465252 6 7 8 9 10 6 O 0.000000 7 O 6.465407 0.000000 8 P 4.051841 4.057300 0.000000 9 Cl 3.955725 6.122436 2.241751 0.000000 10 Cl 6.143030 3.931969 2.241923 3.412419 0.000000 11 Cl 5.146397 5.212640 2.240517 3.420687 3.420864 12 P 4.050824 4.056740 4.889453 6.219899 6.231449 13 Cl 6.143782 3.930761 6.233034 7.699634 6.915824 14 Cl 3.957075 6.119821 6.219559 6.884243 7.695089 15 Cl 5.139983 5.214749 6.353893 7.839936 7.856254 16 C 3.810834 3.811064 3.232007 4.997273 4.968327 17 O 4.541947 4.541782 4.095600 5.818739 5.777589 11 12 13 14 15 11 Cl 0.000000 12 P 6.355818 0.000000 13 Cl 7.856879 2.241938 0.000000 14 Cl 7.844038 2.241492 3.410844 0.000000 15 Cl 7.232790 2.240473 3.421642 3.421696 0.000000 16 C 3.623494 3.232613 4.967686 4.999861 3.621843 17 O 3.870737 4.096811 5.776725 5.822786 3.869947 16 17 16 C 0.000000 17 O 1.172165 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 0.000023 0.055785 -0.006894 2 6 0 -0.000003 -0.062867 -2.064092 3 6 0 0.000358 0.206974 2.047764 4 6 0 0.000109 -1.999699 0.126696 5 8 0 0.000152 -3.170563 0.202319 6 8 0 0.000934 0.309196 3.216029 7 8 0 0.000493 -0.114209 -3.235499 8 15 0 -2.444660 0.001417 0.000168 9 17 0 -3.442117 -0.976783 1.753352 10 17 0 -3.456783 -1.120598 -1.656004 11 17 0 -3.617702 1.908826 -0.075180 12 15 0 2.444793 0.001757 0.000098 13 17 0 3.459038 -1.115088 -1.658290 14 17 0 3.442123 -0.981991 1.749914 15 17 0 3.615085 1.911040 -0.069003 16 6 0 -0.000483 2.111328 -0.141764 17 8 0 -0.001180 3.280960 -0.218778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990698 0.1332405 0.1331189 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 995.9790383257 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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. SCF Done: E(RB3LYP) = -623.576027195 A.U. after 13 cycles Convg = 0.6534D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000128230 0.000065437 0.000012607 2 6 -0.000077922 -0.000053292 -0.000179250 3 6 -0.000029314 -0.000034353 -0.000028968 4 6 -0.000045624 -0.000017931 -0.000035558 5 8 0.000058166 0.000018820 0.000014256 6 8 0.000006649 0.000015678 -0.000005025 7 8 -0.000001033 0.000018295 0.000148857 8 15 0.000048237 -0.000036659 0.000098074 9 17 -0.000049113 -0.000035942 0.000076362 10 17 -0.000042481 -0.000019660 -0.000117250 11 17 0.000055278 0.000037913 -0.000027002 12 15 -0.000001411 0.000101781 0.000139084 13 17 -0.000083736 0.000000844 -0.000089471 14 17 -0.000073514 -0.000019395 0.000008264 15 17 0.000108688 -0.000037220 -0.000034838 16 6 0.000079832 0.000027262 -0.000000804 17 8 -0.000080933 -0.000031579 0.000020663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179250 RMS 0.000065572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238798 RMS 0.000057356 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 3 4 5 6 7 8 DE= -9.71D-06 DEPred=-9.16D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.2461D+00 3.7966D-02 Trust test= 1.06D+00 RLast= 1.27D-02 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00217 0.00230 0.02583 0.02922 0.03098 Eigenvalues --- 0.03469 0.04292 0.04440 0.04441 0.04441 Eigenvalues --- 0.04442 0.04444 0.04505 0.05632 0.06452 Eigenvalues --- 0.08773 0.09223 0.09531 0.09806 0.10148 Eigenvalues --- 0.10331 0.10426 0.11357 0.13340 0.13711 Eigenvalues --- 0.13712 0.14642 0.17184 0.17634 0.18149 Eigenvalues --- 0.18648 0.21747 0.23300 0.24961 0.24984 Eigenvalues --- 0.24988 0.24993 0.24996 0.25004 0.25033 Eigenvalues --- 0.29102 1.08467 1.08765 1.08861 1.15919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.24069279D-07. DIIS coeffs: 1.13450 -0.08664 -0.08949 0.04163 Iteration 1 RMS(Cart)= 0.00135423 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89400 -0.00003 0.00010 -0.00040 -0.00030 3.89370 R2 3.89324 0.00003 0.00028 -0.00009 0.00018 3.89342 R3 3.89250 0.00001 0.00019 -0.00013 0.00005 3.89255 R4 4.62094 -0.00006 -0.00036 -0.00046 -0.00082 4.62012 R5 4.62109 -0.00006 -0.00032 -0.00051 -0.00083 4.62026 R6 3.89277 0.00000 0.00021 -0.00029 -0.00007 3.89269 R7 2.21576 0.00015 -0.00001 0.00007 0.00006 2.21582 R8 2.21614 0.00000 -0.00004 -0.00003 -0.00007 2.21606 R9 2.21722 0.00006 -0.00003 0.00000 -0.00003 2.21720 R10 4.23630 -0.00009 0.00070 -0.00128 -0.00058 4.23571 R11 4.23662 -0.00011 -0.00028 -0.00042 -0.00070 4.23592 R12 4.23396 -0.00004 0.00018 -0.00040 -0.00022 4.23374 R13 4.23665 -0.00012 -0.00029 -0.00029 -0.00058 4.23607 R14 4.23581 -0.00004 0.00053 -0.00059 -0.00006 4.23575 R15 4.23388 -0.00005 0.00048 -0.00062 -0.00014 4.23374 R16 2.21507 0.00009 -0.00002 0.00004 0.00001 2.21508 A1 1.57808 0.00004 -0.00002 0.00065 0.00064 1.57872 A2 1.57239 0.00000 -0.00010 0.00012 0.00003 1.57241 A3 1.57239 0.00000 -0.00005 0.00017 0.00012 1.57251 A4 1.56289 -0.00005 -0.00008 -0.00085 -0.00092 1.56197 A5 1.57935 0.00001 0.00000 0.00036 0.00037 1.57971 A6 1.56971 0.00001 0.00006 -0.00013 -0.00008 1.56963 A7 1.56940 -0.00001 0.00009 -0.00011 -0.00002 1.56939 A8 1.56286 0.00000 0.00009 -0.00017 -0.00009 1.56278 A9 1.54846 -0.00002 -0.00002 -0.00011 -0.00012 1.54834 A10 1.54852 -0.00002 0.00004 -0.00030 -0.00026 1.54826 A11 1.59293 0.00004 0.00001 0.00030 0.00031 1.59324 A12 1.59328 0.00000 -0.00004 0.00012 0.00008 1.59336 A13 2.04518 0.00001 -0.00010 -0.00015 -0.00025 2.04493 A14 2.04917 0.00010 0.00037 0.00028 0.00065 2.04981 A15 2.09949 0.00010 0.00012 0.00051 0.00063 2.10011 A16 1.72994 -0.00007 -0.00018 -0.00035 -0.00053 1.72942 A17 1.73638 -0.00008 -0.00028 -0.00049 -0.00077 1.73561 A18 1.73641 -0.00011 -0.00003 0.00001 -0.00002 1.73639 A19 2.05012 0.00003 0.00042 -0.00001 0.00041 2.05053 A20 2.04514 -0.00002 -0.00003 -0.00032 -0.00035 2.04480 A21 2.09820 0.00024 0.00009 0.00111 0.00120 2.09941 A22 1.72899 0.00001 0.00012 0.00016 0.00029 1.72928 A23 1.73696 -0.00016 -0.00013 -0.00031 -0.00044 1.73652 A24 1.73723 -0.00016 -0.00060 -0.00085 -0.00145 1.73579 A25 3.14226 -0.00004 0.00009 -0.00059 -0.00050 3.14175 A26 3.14215 -0.00003 0.00004 -0.00027 -0.00023 3.14192 A27 3.14159 0.00000 0.00002 -0.00048 -0.00046 3.14112 A28 3.14194 -0.00002 0.00007 -0.00021 -0.00014 3.14180 A29 3.12352 0.00001 -0.00027 0.00032 0.00005 3.12357 A30 3.15966 -0.00002 0.00015 -0.00043 -0.00028 3.15938 A31 3.14107 -0.00002 0.00004 -0.00067 -0.00063 3.14044 A32 3.14129 -0.00004 -0.00011 -0.00091 -0.00102 3.14027 D1 2.58416 0.00004 0.00046 0.00055 0.00101 2.58517 D2 0.52753 0.00005 0.00048 0.00093 0.00141 0.52895 D3 -1.58775 0.00002 0.00005 0.00015 0.00020 -1.58755 D4 -0.57326 -0.00001 0.00047 -0.00047 0.00000 -0.57326 D5 -2.62989 0.00000 0.00049 -0.00009 0.00041 -2.62949 D6 1.53801 -0.00003 0.00006 -0.00087 -0.00081 1.53721 D7 1.00611 0.00000 0.00047 -0.00010 0.00037 1.00648 D8 -1.05052 0.00000 0.00049 0.00028 0.00078 -1.04974 D9 3.11739 -0.00002 0.00006 -0.00050 -0.00044 3.11695 D10 -2.13610 -0.00001 0.00038 -0.00029 0.00009 -2.13601 D11 2.09045 0.00000 0.00040 0.00009 0.00049 2.09095 D12 -0.02483 -0.00003 -0.00003 -0.00069 -0.00072 -0.02554 D13 2.03997 -0.00001 0.00019 -0.00043 -0.00024 2.03973 D14 0.00328 -0.00001 -0.00033 -0.00020 -0.00053 0.00275 D15 -2.11587 0.00002 0.00044 0.00039 0.00082 -2.11505 D16 0.00270 0.00001 0.00021 0.00013 0.00034 0.00304 D17 -2.03399 0.00001 -0.00031 0.00035 0.00005 -2.03394 D18 2.13004 0.00004 0.00046 0.00094 0.00140 2.13144 D19 -2.12403 -0.00003 -0.00016 -0.00087 -0.00103 -2.12505 D20 2.12248 -0.00003 -0.00068 -0.00065 -0.00132 2.12115 D21 0.00332 0.00000 0.00009 -0.00006 0.00003 0.00335 D22 -0.52480 -0.00004 -0.00027 -0.00081 -0.00108 -0.52587 D23 -2.58085 -0.00006 -0.00079 -0.00075 -0.00154 -2.58239 D24 1.59103 -0.00002 0.00004 -0.00021 -0.00017 1.59086 D25 2.63263 0.00001 -0.00028 0.00021 -0.00007 2.63256 D26 0.57658 -0.00001 -0.00080 0.00027 -0.00054 0.57604 D27 -1.53473 0.00003 0.00003 0.00081 0.00083 -1.53389 D28 1.05325 0.00001 -0.00028 -0.00016 -0.00044 1.05281 D29 -1.00280 -0.00001 -0.00080 -0.00010 -0.00090 -1.00370 D30 -3.11411 0.00002 0.00003 0.00044 0.00047 -3.11364 D31 -2.08772 0.00001 -0.00019 0.00003 -0.00016 -2.08788 D32 2.13941 -0.00001 -0.00071 0.00009 -0.00062 2.13879 D33 0.02811 0.00003 0.00012 0.00063 0.00075 0.02885 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004748 0.001800 NO RMS Displacement 0.001354 0.001200 NO Predicted change in Energy=-8.928938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.050634 -0.015257 -0.043294 2 6 0 -0.043310 -0.017046 2.017148 3 6 0 -0.091272 -0.023187 -2.103189 4 6 0 1.929228 0.552722 -0.066167 5 8 0 3.056817 0.876772 -0.078152 6 8 0 -0.129704 -0.032212 -3.275215 7 8 0 -0.054684 -0.022438 3.189643 8 15 0 -0.671868 2.349362 -0.042986 9 17 0 0.081429 3.605599 -1.739594 10 17 0 0.041886 3.604865 1.671314 11 17 0 -2.829489 2.952180 -0.069012 12 15 0 0.676270 -2.349619 -0.052094 13 17 0 1.943921 -3.044951 1.660939 14 17 0 1.983745 -3.007660 -1.749632 15 17 0 -0.834693 -4.003412 -0.088906 16 6 0 -2.030558 -0.583214 -0.018565 17 8 0 -3.157258 -0.906167 -0.003322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060456 0.000000 3 C 2.060311 4.120621 0.000000 4 C 2.059849 2.925021 2.926355 0.000000 5 O 3.233138 3.847074 3.849827 1.173289 0.000000 6 O 3.232933 5.293090 1.172691 3.857375 4.604496 7 O 3.232948 1.172563 5.292959 3.855777 4.600923 8 P 2.444862 3.199863 3.195390 3.161354 4.009095 9 Cl 4.000683 5.220366 3.651043 3.941419 4.365755 10 Cl 4.006709 3.639381 5.237115 3.987039 4.426390 11 Cl 4.065510 4.575058 4.526424 5.329427 6.241473 12 P 2.444936 3.200071 3.195058 3.161279 4.009648 13 Cl 4.007707 3.639256 5.238486 3.990784 4.432029 14 Cl 4.000596 5.219325 3.652092 3.938698 4.362814 15 Cl 4.064752 4.577429 4.522411 5.328989 6.241807 16 C 2.059923 2.900660 2.901743 4.119772 5.293060 17 O 3.232094 3.817002 3.819603 5.291942 6.465230 6 7 8 9 10 6 O 0.000000 7 O 6.465301 0.000000 8 P 4.051314 4.056629 0.000000 9 Cl 3.954286 6.121973 2.241443 0.000000 10 Cl 6.142143 3.933443 2.241552 3.411138 0.000000 11 Cl 5.145403 5.212171 2.240400 3.419246 3.420457 12 P 4.050738 4.056960 4.888556 6.218208 6.231248 13 Cl 6.143463 3.932803 6.232522 7.698202 6.916494 14 Cl 3.955675 6.120717 6.217926 6.881432 7.694100 15 Cl 5.140040 5.215884 6.355026 7.839713 7.858284 16 C 3.810855 3.809350 3.232126 4.996857 4.968976 17 O 4.542595 4.538939 4.095999 5.818914 5.778264 11 12 13 14 15 11 Cl 0.000000 12 P 6.356076 0.000000 13 Cl 7.857719 2.241631 0.000000 14 Cl 7.842920 2.241460 3.411007 0.000000 15 Cl 7.236011 2.240401 3.420716 3.419521 0.000000 16 C 3.624893 3.232371 4.967632 4.998915 3.623919 17 O 3.872801 4.096568 5.776348 5.822009 3.872281 16 17 16 C 0.000000 17 O 1.172171 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 0.000008 0.056064 -0.007485 2 6 0 -0.000193 -0.065184 -2.064370 3 6 0 0.000365 0.211931 2.046922 4 6 0 0.000045 -1.999190 0.130024 5 8 0 -0.000485 -3.169931 0.207308 6 8 0 0.000683 0.316550 3.214936 7 8 0 -0.000389 -0.118060 -3.235740 8 15 0 -2.444234 0.001493 -0.000069 9 17 0 -3.440796 -0.972785 1.755412 10 17 0 -3.457518 -1.124526 -1.652308 11 17 0 -3.618595 1.907848 -0.078051 12 15 0 2.444321 0.001362 -0.000304 13 17 0 3.458974 -1.119288 -1.655457 14 17 0 3.440633 -0.977896 1.752569 15 17 0 3.617413 1.908743 -0.072037 16 6 0 -0.000069 2.111268 -0.146850 17 8 0 -0.000356 3.280673 -0.227322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991577 0.1332396 0.1331256 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 996.0128221668 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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. SCF Done: E(RB3LYP) = -623.576028147 A.U. after 12 cycles Convg = 0.7392D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000001530 -0.000052655 0.000002184 2 6 0.000020195 0.000017885 -0.000108463 3 6 0.000039979 0.000011365 0.000013196 4 6 -0.000069205 0.000032050 0.000015298 5 8 0.000076323 -0.000002131 -0.000007958 6 8 -0.000020838 -0.000004192 -0.000043088 7 8 -0.000022618 -0.000011265 0.000108662 8 15 0.000017909 0.000031928 0.000038331 9 17 0.000004207 -0.000005339 -0.000006673 10 17 -0.000022599 -0.000014704 -0.000030966 11 17 0.000006923 0.000004415 0.000000838 12 15 0.000014249 -0.000019615 0.000047130 13 17 -0.000043575 0.000012936 -0.000043992 14 17 -0.000007911 0.000007770 -0.000005892 15 17 0.000024263 -0.000013674 -0.000000714 16 6 0.000047646 0.000034317 0.000027079 17 8 -0.000066478 -0.000029091 -0.000004971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108662 RMS 0.000035903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108932 RMS 0.000026413 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 3 4 5 6 7 8 9 DE= -9.52D-07 DEPred=-8.93D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.52D-03 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00216 0.00230 0.02491 0.02667 0.03093 Eigenvalues --- 0.03475 0.04094 0.04440 0.04441 0.04441 Eigenvalues --- 0.04442 0.04456 0.04750 0.05789 0.06575 Eigenvalues --- 0.08843 0.09318 0.09520 0.09748 0.10140 Eigenvalues --- 0.10301 0.10774 0.11400 0.13133 0.13676 Eigenvalues --- 0.13712 0.14575 0.16479 0.17539 0.17902 Eigenvalues --- 0.18689 0.20834 0.22768 0.24958 0.24986 Eigenvalues --- 0.24989 0.24992 0.25000 0.25019 0.25888 Eigenvalues --- 0.29135 1.08335 1.08779 1.08861 1.15431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.20072209D-07. DIIS coeffs: 1.09856 -0.04027 -0.02768 -0.04634 0.01573 Iteration 1 RMS(Cart)= 0.00091986 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89370 0.00000 0.00003 -0.00010 -0.00006 3.89363 R2 3.89342 0.00003 0.00012 0.00009 0.00021 3.89363 R3 3.89255 0.00002 0.00009 0.00002 0.00011 3.89266 R4 4.62012 0.00001 -0.00025 0.00016 -0.00008 4.62004 R5 4.62026 0.00001 -0.00023 0.00009 -0.00014 4.62012 R6 3.89269 0.00002 0.00008 -0.00001 0.00007 3.89276 R7 2.21582 0.00011 -0.00001 0.00009 0.00008 2.21590 R8 2.21606 0.00004 -0.00003 0.00003 0.00000 2.21607 R9 2.21720 0.00007 -0.00003 0.00006 0.00003 2.21723 R10 4.23571 0.00000 0.00025 -0.00026 -0.00001 4.23570 R11 4.23592 -0.00004 -0.00014 -0.00017 -0.00031 4.23561 R12 4.23374 -0.00001 0.00005 -0.00014 -0.00008 4.23366 R13 4.23607 -0.00006 -0.00010 -0.00026 -0.00036 4.23571 R14 4.23575 0.00000 0.00021 -0.00022 -0.00001 4.23573 R15 4.23374 -0.00001 0.00018 -0.00026 -0.00008 4.23366 R16 2.21508 0.00007 -0.00002 0.00006 0.00004 2.21513 A1 1.57872 0.00000 0.00007 0.00009 0.00016 1.57889 A2 1.57241 0.00001 -0.00003 0.00009 0.00006 1.57247 A3 1.57251 0.00003 -0.00001 0.00023 0.00021 1.57272 A4 1.56197 -0.00001 -0.00016 -0.00029 -0.00045 1.56152 A5 1.57971 0.00000 0.00006 0.00008 0.00014 1.57986 A6 1.56963 -0.00002 0.00002 -0.00021 -0.00019 1.56944 A7 1.56939 -0.00001 0.00004 -0.00010 -0.00006 1.56933 A8 1.56278 0.00001 0.00003 0.00011 0.00014 1.56292 A9 1.54834 -0.00004 -0.00003 -0.00020 -0.00023 1.54811 A10 1.54826 0.00001 -0.00004 -0.00006 -0.00011 1.54815 A11 1.59324 0.00001 0.00006 0.00011 0.00017 1.59341 A12 1.59336 0.00002 0.00002 0.00015 0.00017 1.59352 A13 2.04493 -0.00003 -0.00005 -0.00013 -0.00018 2.04475 A14 2.04981 0.00003 0.00017 0.00006 0.00023 2.05005 A15 2.10011 0.00001 0.00012 0.00008 0.00020 2.10031 A16 1.72942 0.00000 -0.00012 0.00005 -0.00007 1.72934 A17 1.73561 0.00001 -0.00019 0.00000 -0.00019 1.73541 A18 1.73639 -0.00003 0.00000 -0.00006 -0.00006 1.73633 A19 2.05053 0.00000 0.00015 -0.00013 0.00002 2.05054 A20 2.04480 -0.00004 -0.00006 -0.00025 -0.00030 2.04450 A21 2.09941 0.00007 0.00021 0.00046 0.00067 2.10007 A22 1.72928 0.00003 0.00008 0.00008 0.00016 1.72944 A23 1.73652 -0.00005 -0.00008 -0.00013 -0.00021 1.73631 A24 1.73579 -0.00002 -0.00038 -0.00006 -0.00044 1.73535 A25 3.14175 0.00001 -0.00010 0.00055 0.00045 3.14221 A26 3.14192 0.00000 -0.00009 0.00028 0.00019 3.14211 A27 3.14112 0.00005 0.00003 0.00091 0.00094 3.14206 A28 3.14180 -0.00002 -0.00005 -0.00032 -0.00037 3.14143 A29 3.12357 -0.00004 -0.00016 -0.00082 -0.00098 3.12259 A30 3.15938 0.00004 0.00007 0.00078 0.00084 3.16022 A31 3.14044 0.00001 -0.00006 0.00024 0.00019 3.14063 A32 3.14027 0.00001 -0.00016 0.00009 -0.00008 3.14019 D1 2.58517 0.00001 0.00022 -0.00024 -0.00002 2.58515 D2 0.52895 0.00000 0.00029 -0.00025 0.00004 0.52899 D3 -1.58755 0.00001 0.00000 -0.00029 -0.00030 -1.58784 D4 -0.57326 0.00000 0.00009 -0.00042 -0.00033 -0.57359 D5 -2.62949 0.00000 0.00016 -0.00043 -0.00027 -2.62975 D6 1.53721 0.00000 -0.00013 -0.00048 -0.00060 1.53660 D7 1.00648 0.00000 0.00015 -0.00033 -0.00018 1.00630 D8 -1.04974 0.00000 0.00022 -0.00034 -0.00012 -1.04986 D9 3.11695 0.00000 -0.00007 -0.00039 -0.00046 3.11649 D10 -2.13601 -0.00001 0.00006 -0.00053 -0.00046 -2.13648 D11 2.09095 -0.00001 0.00013 -0.00053 -0.00041 2.09054 D12 -0.02554 -0.00001 -0.00016 -0.00058 -0.00074 -0.02629 D13 2.03973 -0.00001 0.00000 -0.00024 -0.00024 2.03949 D14 0.00275 0.00000 -0.00016 0.00008 -0.00008 0.00267 D15 -2.11505 0.00001 0.00023 0.00008 0.00030 -2.11475 D16 0.00304 0.00000 0.00010 -0.00014 -0.00004 0.00300 D17 -2.03394 0.00001 -0.00006 0.00018 0.00012 -2.03383 D18 2.13144 0.00002 0.00033 0.00017 0.00050 2.13195 D19 -2.12505 -0.00002 -0.00019 -0.00039 -0.00058 -2.12563 D20 2.12115 -0.00001 -0.00035 -0.00007 -0.00042 2.12073 D21 0.00335 0.00000 0.00004 -0.00007 -0.00004 0.00332 D22 -0.52587 0.00000 -0.00019 0.00011 -0.00008 -0.52595 D23 -2.58239 0.00000 -0.00039 0.00033 -0.00006 -2.58245 D24 1.59086 -0.00001 0.00004 0.00022 0.00026 1.59112 D25 2.63256 0.00000 -0.00006 0.00028 0.00022 2.63279 D26 0.57604 0.00000 -0.00026 0.00050 0.00024 0.57628 D27 -1.53389 0.00000 0.00017 0.00040 0.00056 -1.53333 D28 1.05281 0.00000 -0.00012 0.00020 0.00008 1.05289 D29 -1.00370 0.00000 -0.00032 0.00041 0.00010 -1.00361 D30 -3.11364 0.00000 0.00011 0.00031 0.00042 -3.11322 D31 -2.08788 0.00001 -0.00003 0.00039 0.00036 -2.08751 D32 2.13879 0.00001 -0.00023 0.00061 0.00038 2.13917 D33 0.02885 0.00001 0.00020 0.00051 0.00071 0.02956 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.896829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.050784 -0.015221 -0.043040 2 6 0 -0.043814 -0.016938 2.017370 3 6 0 -0.091756 -0.023114 -2.103038 4 6 0 1.929116 0.552841 -0.065931 5 8 0 3.057010 0.875877 -0.078096 6 8 0 -0.131049 -0.032527 -3.275035 7 8 0 -0.056093 -0.023032 3.189895 8 15 0 -0.671548 2.349474 -0.043059 9 17 0 0.082519 3.605095 -1.739775 10 17 0 0.041908 3.605338 1.670884 11 17 0 -2.828877 2.953131 -0.070110 12 15 0 0.676422 -2.349412 -0.052156 13 17 0 1.944006 -3.044794 1.660657 14 17 0 1.984045 -3.006389 -1.749984 15 17 0 -0.833171 -4.004378 -0.089909 16 6 0 -2.030750 -0.583136 -0.017707 17 8 0 -3.157357 -0.906479 -0.002051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060423 0.000000 3 C 2.060421 4.120692 0.000000 4 C 2.059908 2.925276 2.926680 0.000000 5 O 3.233213 3.847494 3.850105 1.173306 0.000000 6 O 3.233038 5.293147 1.172693 3.858146 4.605360 7 O 3.232948 1.172604 5.293053 3.856564 4.602088 8 P 2.444818 3.199895 3.195129 3.160991 4.009347 9 Cl 4.000421 5.220270 3.650511 3.940549 4.365479 10 Cl 4.006816 3.639819 5.236985 3.986955 4.427157 11 Cl 4.065667 4.575528 4.525777 5.329155 6.241691 12 P 2.444863 3.200330 3.194977 3.161093 4.008786 13 Cl 4.007502 3.639585 5.238347 3.990527 4.430993 14 Cl 4.000158 5.219385 3.651510 3.937915 4.361015 15 Cl 4.065427 4.578579 4.522482 5.329076 6.241037 16 C 2.059960 2.900006 2.902056 4.119867 5.293172 17 O 3.232154 3.816215 3.819999 5.292060 6.465364 6 7 8 9 10 6 O 0.000000 7 O 6.465371 0.000000 8 P 4.051140 4.057039 0.000000 9 Cl 3.954102 6.122431 2.241438 0.000000 10 Cl 6.142157 3.934725 2.241387 3.410901 0.000000 11 Cl 5.144314 5.212821 2.240357 3.418927 3.420211 12 P 4.050545 4.057033 4.888419 6.217469 6.231414 13 Cl 6.143343 3.933193 6.232327 7.697343 6.916814 14 Cl 3.955156 6.120864 6.216996 6.879507 7.693449 15 Cl 5.139417 5.216520 6.356080 7.839937 7.859639 16 C 3.810803 3.808109 3.232380 4.997270 4.968960 17 O 4.542549 4.537272 4.096604 5.819861 5.778452 11 12 13 14 15 11 Cl 0.000000 12 P 6.356445 0.000000 13 Cl 7.858184 2.241440 0.000000 14 Cl 7.842325 2.241454 3.411092 0.000000 15 Cl 7.238104 2.240359 3.420233 3.418850 0.000000 16 C 3.625595 3.232598 4.967428 4.999151 3.625507 17 O 3.874161 4.096636 5.775888 5.822276 3.873827 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 -0.000044 0.056497 -0.006605 2 6 0 -0.000405 -0.018428 -2.065664 3 6 0 0.000178 0.166723 2.050866 4 6 0 -0.000121 -2.001375 0.084955 5 8 0 0.000385 -3.173559 0.136233 6 8 0 0.000628 0.246145 3.220867 7 8 0 -0.000171 -0.044048 -3.237989 8 15 0 -2.444231 0.001364 -0.000077 9 17 0 -3.440016 -1.012452 1.733311 10 17 0 -3.457958 -1.087228 -1.676723 11 17 0 -3.619276 1.908532 -0.034395 12 15 0 2.444187 0.001272 -0.000309 13 17 0 3.458854 -1.082041 -1.679874 14 17 0 3.439489 -1.017365 1.730550 15 17 0 3.618826 1.908794 -0.028418 16 6 0 -0.000132 2.114311 -0.100605 17 8 0 0.000006 3.285227 -0.155334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991774 0.1332352 0.1331253 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 996.0064308624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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. SCF Done: E(RB3LYP) = -623.576029662 A.U. after 14 cycles Convg = 0.2976D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000001238 0.000086873 0.000016560 2 6 -0.000006328 -0.000049721 -0.000040407 3 6 -0.000004074 -0.000041628 0.000025485 4 6 -0.000017484 -0.000056600 -0.000007204 5 8 0.000024732 0.000032387 0.000004613 6 8 0.000001793 0.000017206 -0.000026695 7 8 -0.000001392 0.000021283 0.000036701 8 15 0.000002044 0.000038455 0.000009053 9 17 0.000013318 -0.000003224 -0.000016412 10 17 -0.000008495 -0.000007766 -0.000001404 11 17 -0.000009631 -0.000005167 0.000007781 12 15 0.000011816 -0.000030101 0.000016204 13 17 -0.000016209 0.000010245 -0.000016700 14 17 0.000011967 0.000011976 -0.000010852 15 17 -0.000010452 -0.000003996 0.000008632 16 6 0.000038487 -0.000024281 -0.000007713 17 8 -0.000031331 0.000004059 0.000002358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086873 RMS 0.000024436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053947 RMS 0.000017329 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 3 4 5 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.90D-07 R= 7.99D+00 SS= 1.41D+00 RLast= 3.00D-03 DXNew= 1.2461D+00 8.9940D-03 Trust test= 7.99D+00 RLast= 3.00D-03 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00217 0.00230 0.02184 0.02615 0.03090 Eigenvalues --- 0.03488 0.03900 0.04440 0.04441 0.04441 Eigenvalues --- 0.04443 0.04511 0.05389 0.06263 0.07655 Eigenvalues --- 0.08920 0.09304 0.09532 0.09750 0.10146 Eigenvalues --- 0.10309 0.10781 0.11439 0.12728 0.13646 Eigenvalues --- 0.13712 0.14399 0.15552 0.17355 0.17925 Eigenvalues --- 0.18875 0.20724 0.22850 0.24954 0.24984 Eigenvalues --- 0.24988 0.24994 0.24999 0.25672 0.28189 Eigenvalues --- 0.29629 1.07237 1.08628 1.08859 1.08866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.44243780D-08. DIIS coeffs: 0.71536 0.40327 -0.13039 0.01091 0.00084 Iteration 1 RMS(Cart)= 0.00029195 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89363 0.00000 -0.00002 0.00000 -0.00002 3.89361 R2 3.89363 0.00000 -0.00004 0.00010 0.00006 3.89369 R3 3.89266 0.00000 -0.00003 0.00006 0.00003 3.89269 R4 4.62004 0.00002 -0.00005 0.00020 0.00014 4.62018 R5 4.62012 0.00001 -0.00004 0.00010 0.00005 4.62018 R6 3.89276 0.00000 -0.00003 0.00005 0.00002 3.89278 R7 2.21590 0.00004 -0.00001 0.00006 0.00004 2.21595 R8 2.21607 0.00003 -0.00001 0.00003 0.00002 2.21609 R9 2.21723 0.00003 -0.00001 0.00004 0.00003 2.21726 R10 4.23570 0.00002 -0.00009 0.00020 0.00010 4.23581 R11 4.23561 -0.00001 0.00001 -0.00010 -0.00010 4.23551 R12 4.23366 0.00001 -0.00001 0.00003 0.00002 4.23368 R13 4.23571 -0.00003 0.00003 -0.00021 -0.00017 4.23553 R14 4.23573 0.00001 -0.00002 0.00009 0.00006 4.23580 R15 4.23366 0.00001 -0.00001 0.00005 0.00004 4.23370 R16 2.21513 0.00003 -0.00001 0.00004 0.00003 2.21516 A1 1.57889 0.00001 0.00003 0.00006 0.00008 1.57897 A2 1.57247 0.00004 0.00000 0.00012 0.00011 1.57258 A3 1.57272 -0.00002 -0.00005 0.00008 0.00003 1.57275 A4 1.56152 0.00000 0.00003 -0.00016 -0.00013 1.56139 A5 1.57986 0.00000 0.00000 0.00006 0.00005 1.57991 A6 1.56944 0.00002 0.00005 -0.00007 -0.00002 1.56943 A7 1.56933 -0.00004 0.00001 -0.00012 -0.00011 1.56921 A8 1.56292 0.00000 -0.00005 0.00004 -0.00001 1.56291 A9 1.54811 0.00002 0.00005 -0.00004 0.00001 1.54811 A10 1.54815 -0.00002 0.00001 -0.00009 -0.00009 1.54807 A11 1.59341 0.00003 -0.00002 0.00014 0.00012 1.59352 A12 1.59352 -0.00003 -0.00004 0.00000 -0.00004 1.59349 A13 2.04475 -0.00003 0.00002 -0.00013 -0.00010 2.04465 A14 2.05005 0.00000 0.00000 0.00005 0.00005 2.05010 A15 2.10031 -0.00001 0.00001 -0.00002 -0.00001 2.10030 A16 1.72934 0.00002 -0.00003 0.00010 0.00007 1.72941 A17 1.73541 0.00003 -0.00002 0.00008 0.00006 1.73547 A18 1.73633 0.00000 0.00001 -0.00006 -0.00004 1.73628 A19 2.05054 0.00000 0.00004 -0.00007 -0.00003 2.05051 A20 2.04450 -0.00003 0.00005 -0.00020 -0.00015 2.04435 A21 2.10007 0.00000 -0.00006 0.00021 0.00015 2.10022 A22 1.72944 0.00002 -0.00002 0.00007 0.00005 1.72949 A23 1.73631 0.00000 0.00001 -0.00006 -0.00005 1.73626 A24 1.73535 0.00003 -0.00002 0.00006 0.00004 1.73539 A25 3.14221 -0.00005 -0.00025 -0.00023 -0.00048 3.14173 A26 3.14211 -0.00004 -0.00014 -0.00024 -0.00039 3.14172 A27 3.14206 -0.00005 -0.00028 -0.00035 -0.00063 3.14143 A28 3.14143 0.00003 0.00005 0.00034 0.00039 3.14182 A29 3.12259 0.00001 0.00030 -0.00039 -0.00009 3.12250 A30 3.16022 -0.00001 -0.00028 0.00034 0.00006 3.16028 A31 3.14063 -0.00001 -0.00012 0.00009 -0.00004 3.14059 A32 3.14019 -0.00001 -0.00009 0.00001 -0.00008 3.14012 D1 2.58515 0.00000 0.00012 -0.00002 0.00010 2.58525 D2 0.52899 0.00000 0.00015 -0.00009 0.00005 0.52904 D3 -1.58784 0.00001 0.00011 -0.00004 0.00008 -1.58777 D4 -0.57359 0.00000 0.00010 -0.00013 -0.00004 -0.57362 D5 -2.62975 -0.00001 0.00012 -0.00020 -0.00008 -2.62984 D6 1.53660 0.00000 0.00009 -0.00015 -0.00006 1.53654 D7 1.00630 0.00000 0.00009 -0.00007 0.00002 1.00632 D8 -1.04986 0.00000 0.00012 -0.00015 -0.00003 -1.04989 D9 3.11649 0.00000 0.00009 -0.00009 0.00000 3.11649 D10 -2.13648 0.00000 0.00015 -0.00017 -0.00002 -2.13650 D11 2.09054 0.00000 0.00018 -0.00024 -0.00007 2.09047 D12 -0.02629 0.00001 0.00014 -0.00019 -0.00005 -0.02633 D13 2.03949 0.00000 0.00004 -0.00014 -0.00010 2.03939 D14 0.00267 0.00000 -0.00003 0.00004 0.00001 0.00267 D15 -2.11475 0.00000 0.00000 0.00000 0.00000 -2.11474 D16 0.00300 0.00000 0.00004 -0.00016 -0.00012 0.00289 D17 -2.03383 0.00000 -0.00003 0.00002 -0.00001 -2.03383 D18 2.13195 0.00000 0.00000 -0.00001 -0.00001 2.13193 D19 -2.12563 -0.00001 0.00005 -0.00022 -0.00017 -2.12580 D20 2.12073 0.00000 -0.00002 -0.00004 -0.00006 2.12067 D21 0.00332 0.00000 0.00001 -0.00008 -0.00007 0.00325 D22 -0.52595 0.00000 -0.00010 -0.00007 -0.00017 -0.52612 D23 -2.58245 0.00000 -0.00015 0.00006 -0.00009 -2.58255 D24 1.59112 -0.00001 -0.00010 -0.00004 -0.00014 1.59098 D25 2.63279 0.00000 -0.00008 0.00004 -0.00003 2.63275 D26 0.57628 0.00001 -0.00013 0.00017 0.00004 0.57633 D27 -1.53333 0.00000 -0.00008 0.00007 0.00000 -1.53333 D28 1.05289 0.00000 -0.00007 -0.00002 -0.00009 1.05280 D29 -1.00361 0.00000 -0.00012 0.00011 -0.00001 -1.00362 D30 -3.11322 0.00000 -0.00008 0.00002 -0.00006 -3.11328 D31 -2.08751 0.00000 -0.00013 0.00008 -0.00005 -2.08756 D32 2.13917 0.00000 -0.00018 0.00021 0.00003 2.13920 D33 0.02956 -0.00001 -0.00013 0.00011 -0.00002 0.02954 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-7.224829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0604 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0599 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4448 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4449 -DE/DX = 0.0 ! ! R6 R(1,16) 2.06 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1726 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1727 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1733 -DE/DX = 0.0 ! ! R10 R(8,9) 2.2414 -DE/DX = 0.0 ! ! R11 R(8,10) 2.2414 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2404 -DE/DX = 0.0 ! ! R13 R(12,13) 2.2414 -DE/DX = 0.0 ! ! R14 R(12,14) 2.2415 -DE/DX = 0.0 ! ! R15 R(12,15) 2.2404 -DE/DX = 0.0 ! ! R16 R(16,17) 1.1722 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.4636 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.0958 -DE/DX = 0.0 ! ! A3 A(2,1,12) 90.1104 -DE/DX = 0.0 ! ! A4 A(2,1,16) 89.4685 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.5191 -DE/DX = 0.0 ! ! A6 A(3,1,8) 89.9225 -DE/DX = 0.0 ! ! A7 A(3,1,12) 89.9157 -DE/DX = 0.0 ! ! A8 A(3,1,16) 89.5488 -DE/DX = 0.0 ! ! A9 A(4,1,8) 88.7001 -DE/DX = 0.0 ! ! A10 A(4,1,12) 88.7025 -DE/DX = 0.0 ! ! A11 A(8,1,16) 91.2954 -DE/DX = 0.0 ! ! A12 A(12,1,16) 91.3022 -DE/DX = 0.0 ! ! A13 A(1,8,9) 117.1558 -DE/DX = 0.0 ! ! A14 A(1,8,10) 117.4591 -DE/DX = 0.0 ! ! A15 A(1,8,11) 120.3391 -DE/DX = 0.0 ! ! A16 A(9,8,10) 99.084 -DE/DX = 0.0 ! ! A17 A(9,8,11) 99.4318 -DE/DX = 0.0 ! ! A18 A(10,8,11) 99.4841 -DE/DX = 0.0 ! ! A19 A(1,12,13) 117.4875 -DE/DX = 0.0 ! ! A20 A(1,12,14) 117.141 -DE/DX = 0.0 ! ! A21 A(1,12,15) 120.3252 -DE/DX = 0.0 ! ! A22 A(13,12,14) 99.0895 -DE/DX = 0.0 ! ! A23 A(13,12,15) 99.4833 -DE/DX = 0.0 ! ! A24 A(14,12,15) 99.4282 -DE/DX = 0.0 ! ! A25 L(1,2,7,8,-1) 180.0352 -DE/DX = 0.0 ! ! A26 L(1,3,6,8,-1) 180.0295 -DE/DX = 0.0 ! ! A27 L(1,4,5,8,-1) 180.0269 -DE/DX = -0.0001 ! ! A28 L(1,16,17,12,-1) 179.9909 -DE/DX = 0.0 ! ! A29 L(1,2,7,8,-2) 178.9114 -DE/DX = 0.0 ! ! A30 L(1,3,6,8,-2) 181.0672 -DE/DX = 0.0 ! ! A31 L(1,4,5,8,-2) 179.9448 -DE/DX = 0.0 ! ! A32 L(1,16,17,12,-2) 179.9198 -DE/DX = 0.0 ! ! D1 D(2,1,8,9) 148.1183 -DE/DX = 0.0 ! ! D2 D(2,1,8,10) 30.3087 -DE/DX = 0.0 ! ! D3 D(2,1,8,11) -90.9767 -DE/DX = 0.0 ! ! D4 D(3,1,8,9) -32.8642 -DE/DX = 0.0 ! ! D5 D(3,1,8,10) -150.6738 -DE/DX = 0.0 ! ! D6 D(3,1,8,11) 88.0409 -DE/DX = 0.0 ! ! D7 D(4,1,8,9) 57.6567 -DE/DX = 0.0 ! ! D8 D(4,1,8,10) -60.1528 -DE/DX = 0.0 ! ! D9 D(4,1,8,11) 178.5618 -DE/DX = 0.0 ! ! D10 D(16,1,8,9) -122.4112 -DE/DX = 0.0 ! ! D11 D(16,1,8,10) 119.7792 -DE/DX = 0.0 ! ! D12 D(16,1,8,11) -1.5061 -DE/DX = 0.0 ! ! D13 D(9,8,12,13) 116.8544 -DE/DX = 0.0 ! ! D14 D(9,8,12,14) 0.1529 -DE/DX = 0.0 ! ! D15 D(9,8,12,15) -121.166 -DE/DX = 0.0 ! ! D16 D(10,8,12,13) 0.1719 -DE/DX = 0.0 ! ! D17 D(10,8,12,14) -116.5296 -DE/DX = 0.0 ! ! D18 D(10,8,12,15) 122.1515 -DE/DX = 0.0 ! ! D19 D(11,8,12,13) -121.7896 -DE/DX = 0.0 ! ! D20 D(11,8,12,14) 121.5089 -DE/DX = 0.0 ! ! D21 D(11,8,12,15) 0.19 -DE/DX = 0.0 ! ! D22 D(2,1,12,13) -30.1348 -DE/DX = 0.0 ! ! D23 D(2,1,12,14) -147.9636 -DE/DX = 0.0 ! ! D24 D(2,1,12,15) 91.1645 -DE/DX = 0.0 ! ! D25 D(3,1,12,13) 150.8475 -DE/DX = 0.0 ! ! D26 D(3,1,12,14) 33.0187 -DE/DX = 0.0 ! ! D27 D(3,1,12,15) -87.8532 -DE/DX = 0.0 ! ! D28 D(4,1,12,13) 60.3264 -DE/DX = 0.0 ! ! D29 D(4,1,12,14) -57.5024 -DE/DX = 0.0 ! ! D30 D(4,1,12,15) -178.3743 -DE/DX = 0.0 ! ! D31 D(16,1,12,13) -119.6057 -DE/DX = 0.0 ! ! D32 D(16,1,12,14) 122.5655 -DE/DX = 0.0 ! ! D33 D(16,1,12,15) 1.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.050784 -0.015221 -0.043040 2 6 0 -0.043814 -0.016938 2.017370 3 6 0 -0.091756 -0.023114 -2.103038 4 6 0 1.929116 0.552841 -0.065931 5 8 0 3.057010 0.875877 -0.078096 6 8 0 -0.131049 -0.032527 -3.275035 7 8 0 -0.056093 -0.023032 3.189895 8 15 0 -0.671548 2.349474 -0.043059 9 17 0 0.082519 3.605095 -1.739775 10 17 0 0.041908 3.605338 1.670884 11 17 0 -2.828877 2.953131 -0.070110 12 15 0 0.676422 -2.349412 -0.052156 13 17 0 1.944006 -3.044794 1.660657 14 17 0 1.984045 -3.006389 -1.749984 15 17 0 -0.833171 -4.004378 -0.089909 16 6 0 -2.030750 -0.583136 -0.017707 17 8 0 -3.157357 -0.906479 -0.002051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060423 0.000000 3 C 2.060421 4.120692 0.000000 4 C 2.059908 2.925276 2.926680 0.000000 5 O 3.233213 3.847494 3.850105 1.173306 0.000000 6 O 3.233038 5.293147 1.172693 3.858146 4.605360 7 O 3.232948 1.172604 5.293053 3.856564 4.602088 8 P 2.444818 3.199895 3.195129 3.160991 4.009347 9 Cl 4.000421 5.220270 3.650511 3.940549 4.365479 10 Cl 4.006816 3.639819 5.236985 3.986955 4.427157 11 Cl 4.065667 4.575528 4.525777 5.329155 6.241691 12 P 2.444863 3.200330 3.194977 3.161093 4.008786 13 Cl 4.007502 3.639585 5.238347 3.990527 4.430993 14 Cl 4.000158 5.219385 3.651510 3.937915 4.361015 15 Cl 4.065427 4.578579 4.522482 5.329076 6.241037 16 C 2.059960 2.900006 2.902056 4.119867 5.293172 17 O 3.232154 3.816215 3.819999 5.292060 6.465364 6 7 8 9 10 6 O 0.000000 7 O 6.465371 0.000000 8 P 4.051140 4.057039 0.000000 9 Cl 3.954102 6.122431 2.241438 0.000000 10 Cl 6.142157 3.934725 2.241387 3.410901 0.000000 11 Cl 5.144314 5.212821 2.240357 3.418927 3.420211 12 P 4.050545 4.057033 4.888419 6.217469 6.231414 13 Cl 6.143343 3.933193 6.232327 7.697343 6.916814 14 Cl 3.955156 6.120864 6.216996 6.879507 7.693449 15 Cl 5.139417 5.216520 6.356080 7.839937 7.859639 16 C 3.810803 3.808109 3.232380 4.997270 4.968960 17 O 4.542549 4.537272 4.096604 5.819861 5.778452 11 12 13 14 15 11 Cl 0.000000 12 P 6.356445 0.000000 13 Cl 7.858184 2.241440 0.000000 14 Cl 7.842325 2.241454 3.411092 0.000000 15 Cl 7.238104 2.240359 3.420233 3.418850 0.000000 16 C 3.625595 3.232598 4.967428 4.999151 3.625507 17 O 3.874161 4.096636 5.775888 5.822276 3.873827 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 -0.000044 0.056497 -0.006605 2 6 0 -0.000405 -0.018428 -2.065664 3 6 0 0.000178 0.166723 2.050866 4 6 0 -0.000121 -2.001375 0.084955 5 8 0 0.000385 -3.173559 0.136233 6 8 0 0.000628 0.246145 3.220867 7 8 0 -0.000171 -0.044048 -3.237989 8 15 0 -2.444231 0.001364 -0.000077 9 17 0 -3.440016 -1.012452 1.733311 10 17 0 -3.457958 -1.087228 -1.676723 11 17 0 -3.619276 1.908532 -0.034395 12 15 0 2.444187 0.001272 -0.000309 13 17 0 3.458854 -1.082041 -1.679874 14 17 0 3.439489 -1.017365 1.730550 15 17 0 3.618826 1.908794 -0.028418 16 6 0 -0.000132 2.114311 -0.100605 17 8 0 0.000006 3.285227 -0.155334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991774 0.1332352 0.1331253 ********************************************************************** 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 -- -19.28398 -19.28312 -19.28303 -19.28279 -10.37113 Alpha occ. eigenvalues -- -10.37090 -10.37074 -10.37072 -2.53008 -1.55949 Alpha occ. eigenvalues -- -1.55487 -1.55467 -1.20139 -1.20054 -1.19993 Alpha occ. eigenvalues -- -1.19976 -0.90487 -0.90413 -0.85127 -0.85125 Alpha occ. eigenvalues -- -0.85062 -0.85060 -0.67899 -0.66681 -0.62325 Alpha occ. eigenvalues -- -0.60729 -0.59712 -0.59684 -0.52216 -0.51372 Alpha occ. eigenvalues -- -0.50929 -0.50728 -0.50697 -0.50442 -0.50128 Alpha occ. eigenvalues -- -0.50113 -0.49716 -0.49045 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46718 -0.46512 -0.46468 -0.44295 -0.44275 Alpha occ. eigenvalues -- -0.43795 -0.37767 -0.37753 -0.37749 -0.37741 Alpha occ. eigenvalues -- -0.36849 -0.35888 -0.35846 -0.35843 -0.35793 Alpha occ. eigenvalues -- -0.35264 -0.35258 -0.35087 -0.29546 -0.29489 Alpha occ. eigenvalues -- -0.29420 Alpha virt. eigenvalues -- -0.18305 -0.16606 -0.14273 -0.14197 -0.10850 Alpha virt. eigenvalues -- -0.10631 -0.10065 -0.10030 -0.09850 -0.08858 Alpha virt. eigenvalues -- -0.05059 -0.03729 -0.03700 -0.02651 -0.01550 Alpha virt. eigenvalues -- 0.00913 0.01918 0.01937 0.02444 0.04423 Alpha virt. eigenvalues -- 0.19278 0.21687 0.21825 0.22081 0.22379 Alpha virt. eigenvalues -- 0.26684 0.27158 0.29707 0.29759 0.30814 Alpha virt. eigenvalues -- 0.31685 0.32355 0.34949 0.34996 0.37042 Alpha virt. eigenvalues -- 0.42290 0.43770 0.43854 0.45963 0.46556 Alpha virt. eigenvalues -- 0.49122 0.50134 0.52820 0.53587 0.54353 Alpha virt. eigenvalues -- 0.56081 0.56098 0.56866 0.62378 0.62955 Alpha virt. eigenvalues -- 0.64066 0.64106 0.65724 0.66251 0.66303 Alpha virt. eigenvalues -- 0.66338 0.66764 0.67493 0.68159 0.68890 Alpha virt. eigenvalues -- 0.71656 0.72029 0.72225 0.72365 0.72463 Alpha virt. eigenvalues -- 0.73576 0.76094 0.76401 0.77708 0.78433 Alpha virt. eigenvalues -- 0.78817 0.79069 0.79698 0.80228 0.82244 Alpha virt. eigenvalues -- 0.82787 0.86433 0.89051 0.89337 0.91806 Alpha virt. eigenvalues -- 0.92693 1.16135 1.20551 1.20922 1.66934 Alpha virt. eigenvalues -- 1.74720 1.74878 1.76675 6.01882 6.17163 Alpha virt. eigenvalues -- 6.27259 6.56743 6.78104 7.88035 12.42690 Alpha virt. eigenvalues -- 15.96792 17.25064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.316031 -0.019946 -0.015206 0.008337 0.010361 0.009891 2 C -0.019946 5.333698 -0.012638 0.011715 -0.000371 0.000029 3 C -0.015206 -0.012638 5.326949 0.012043 -0.000341 0.596283 4 C 0.008337 0.011715 0.012043 5.289816 0.594683 -0.000239 5 O 0.010361 -0.000371 -0.000341 0.594683 7.483486 0.000029 6 O 0.009891 0.000029 0.596283 -0.000239 0.000029 7.478749 7 O 0.009857 0.596545 0.000029 -0.000253 0.000030 0.000000 8 P -0.009467 -0.005861 -0.006208 -0.008916 -0.001145 -0.001143 9 Cl -0.058071 0.000140 0.002284 0.001983 0.000061 0.000033 10 Cl -0.057577 0.002307 0.000128 0.001870 0.000056 0.000000 11 Cl -0.052804 0.000650 0.000711 0.000066 0.000000 0.000008 12 P -0.009429 -0.005818 -0.006221 -0.008902 -0.001146 -0.001143 13 Cl -0.057521 0.002303 0.000126 0.001862 0.000056 0.000000 14 Cl -0.058081 0.000141 0.002278 0.001984 0.000062 0.000034 15 Cl -0.052798 0.000646 0.000714 0.000066 0.000000 0.000008 16 C -0.055373 0.007259 0.007631 -0.012338 0.000029 -0.000633 17 O 0.010144 -0.000559 -0.000533 0.000028 0.000000 0.000041 7 8 9 10 11 12 1 Mo 0.009857 -0.009467 -0.058071 -0.057577 -0.052804 -0.009429 2 C 0.596545 -0.005861 0.000140 0.002307 0.000650 -0.005818 3 C 0.000029 -0.006208 0.002284 0.000128 0.000711 -0.006221 4 C -0.000253 -0.008916 0.001983 0.001870 0.000066 -0.008902 5 O 0.000030 -0.001145 0.000061 0.000056 0.000000 -0.001146 6 O 0.000000 -0.001143 0.000033 0.000000 0.000008 -0.001143 7 O 7.477967 -0.001146 0.000000 0.000022 0.000006 -0.001149 8 P -0.001146 4.254036 0.162345 0.162806 0.167376 -0.004784 9 Cl 0.000000 0.162345 7.079455 -0.034098 -0.033795 0.000048 10 Cl 0.000022 0.162806 -0.034098 7.078061 -0.033728 0.000046 11 Cl 0.000006 0.167376 -0.033795 -0.033728 7.064132 0.000031 12 P -0.001149 -0.004784 0.000048 0.000046 0.000031 4.253944 13 Cl 0.000023 0.000046 0.000000 0.000000 0.000000 0.162850 14 Cl 0.000000 0.000048 0.000000 0.000000 0.000000 0.162312 15 Cl 0.000005 0.000031 0.000000 0.000000 0.000000 0.167358 16 C -0.000644 -0.003933 0.000311 0.000330 0.002675 -0.003916 17 O 0.000042 -0.001186 0.000000 0.000000 -0.000015 -0.001186 13 14 15 16 17 1 Mo -0.057521 -0.058081 -0.052798 -0.055373 0.010144 2 C 0.002303 0.000141 0.000646 0.007259 -0.000559 3 C 0.000126 0.002278 0.000714 0.007631 -0.000533 4 C 0.001862 0.001984 0.000066 -0.012338 0.000028 5 O 0.000056 0.000062 0.000000 0.000029 0.000000 6 O 0.000000 0.000034 0.000008 -0.000633 0.000041 7 O 0.000023 0.000000 0.000005 -0.000644 0.000042 8 P 0.000046 0.000048 0.000031 -0.003933 -0.001186 9 Cl 0.000000 0.000000 0.000000 0.000311 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000330 0.000000 11 Cl 0.000000 0.000000 0.000000 0.002675 -0.000015 12 P 0.162850 0.162312 0.167358 -0.003916 -0.001186 13 Cl 7.077932 -0.034084 -0.033728 0.000331 0.000000 14 Cl -0.034084 7.079525 -0.033797 0.000309 0.000000 15 Cl -0.033728 -0.033797 7.064190 0.002659 -0.000014 16 C 0.000331 0.000309 0.002659 5.381952 0.597796 17 O 0.000000 0.000000 -0.000014 0.597796 7.473157 Mulliken atomic charges: 1 1 Mo 0.081652 2 C 0.089761 3 C 0.091971 4 C 0.106195 5 O -0.085850 6 O -0.081945 7 O -0.081332 8 P 0.297098 9 Cl -0.120696 10 Cl -0.120222 11 Cl -0.115312 12 P 0.297106 13 Cl -0.120195 14 Cl -0.120731 15 Cl -0.115340 16 C 0.075554 17 O -0.077714 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081652 2 C 0.089761 3 C 0.091971 4 C 0.106195 5 O -0.085850 6 O -0.081945 7 O -0.081332 8 P 0.297098 9 Cl -0.120696 10 Cl -0.120222 11 Cl -0.115312 12 P 0.297106 13 Cl -0.120195 14 Cl -0.120731 15 Cl -0.115340 16 C 0.075554 17 O -0.077714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.3389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 0.3021 Z= -0.0351 Tot= 0.3041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6914 YY= -173.1373 ZZ= -173.2898 XY= -0.0010 XZ= -0.0020 YZ= 0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3185 YY= 2.2355 ZZ= 2.0830 XY= -0.0010 XZ= -0.0020 YZ= 0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= -1.3364 ZZZ= -0.1661 XYY= -0.0077 XXY= 1.8848 XXZ= -0.1974 XZZ= -0.0069 YZZ= 1.9945 YYZ= 0.0850 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.9909 YYYY= -2110.4168 ZZZZ= -2104.4021 XXXY= -0.0188 XXXZ= -0.0002 YYYX= 0.0095 YYYZ= 8.9172 ZZZX= -0.0158 ZZZY= -8.8525 XXYY= -1428.1810 XXZZ= -1430.2765 YYZZ= -637.3842 XXYZ= 0.0721 YYXZ= -0.0051 ZZXY= -0.0036 N-N= 9.960064308624D+02 E-N=-3.394778064617D+03 KE= 5.115346522266D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\22-Oc t-2009\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\transMo(CO)4(PCl3)2_1 optimisation\\0,1\Mo,-0.0507835754,-0.0152 214839,-0.0430397849\C,-0.0438138978,-0.0169380009,2.0173704074\C,-0.0 917559753,-0.0231139766,-2.1030384774\C,1.9291155621,0.5528413935,-0.0 659306101\O,3.0570100856,0.875877331,-0.0780959732\O,-0.1310493486,-0. 0325267547,-3.2750351726\O,-0.0560933544,-0.0230318561,3.1898946646\P, -0.6715484589,2.3494743956,-0.0430594939\Cl,0.0825188462,3.6050946894, -1.7397751368\Cl,0.0419083799,3.6053375135,1.6708839764\Cl,-2.82887664 58,2.9531306105,-0.0701099085\P,0.6764215274,-2.3494119643,-0.05215641 99\Cl,1.9440055825,-3.0447936335,1.6606569585\Cl,1.9840447084,-3.00638 89325,-1.7499837802\Cl,-0.8331713811,-4.0043777295,-0.0899092912\C,-2. 0307498027,-0.5831364366,-0.0177067314\O,-3.1573570921,-0.9064793751,- 0.0020512667\\Version=EM64L-G09RevA.02\State=1-A\HF=-623.5760297\RMSD= 2.976e-10\RMSF=2.444e-05\Dipole=-0.1147951,-0.0323001,0.0098565\Quadru pole=1.29161,-2.8406567,1.5490466,1.2907731,0.0106342,-0.0079538\PG=C0 1 [X(C4Cl6Mo1O4P2)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 49 minutes 43.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 19:03:06 2011.