Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3499652.cx1/Gau-2420.inp -scrdir=/tmp/pbs.3499652.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 2421. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-Feb-2010 ****************************************** %chk=/work/csy07/Mod2/Mo/transopta.chk ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-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=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=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; -------------------------- Mo(CO)4(PCl3)2 trans opt 1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.0568 -0.0009 C 0. -2.003 0.0179 C 0. 2.1167 -0.02 C 0.0001 0.0558 -2.0614 O 0. -3.1763 0.0283 O -0.0001 0.0714 -3.2339 O 0. 3.2889 -0.0312 C 0. 0.0938 2.0591 O -0.0004 0.131 3.2312 P 2.4445 0.0013 0. P -2.4445 0.0013 0. Cl -3.6192 1.909 -0.0107 Cl -3.4476 -1.0402 1.7125 Cl -3.4497 -1.0608 -1.6987 Cl 3.6192 1.909 -0.0111 Cl 3.4496 -1.0612 -1.6984 Cl 3.4477 -1.0398 1.7128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0599 estimate D2E/DX2 ! ! R2 R(1,3) 2.06 estimate D2E/DX2 ! ! R3 R(1,4) 2.0605 estimate D2E/DX2 ! ! R4 R(1,8) 2.0603 estimate D2E/DX2 ! ! R5 R(1,10) 2.4451 estimate D2E/DX2 ! ! R6 R(1,11) 2.4451 estimate D2E/DX2 ! ! R7 R(2,5) 1.1733 estimate D2E/DX2 ! ! R8 R(3,7) 1.1723 estimate D2E/DX2 ! ! R9 R(4,6) 1.1726 estimate D2E/DX2 ! ! R10 R(8,9) 1.1727 estimate D2E/DX2 ! ! R11 R(10,15) 2.2404 estimate D2E/DX2 ! ! R12 R(10,16) 2.2414 estimate D2E/DX2 ! ! R13 R(10,17) 2.2414 estimate D2E/DX2 ! ! R14 R(11,12) 2.2404 estimate D2E/DX2 ! ! R15 R(11,13) 2.2413 estimate D2E/DX2 ! ! R16 R(11,14) 2.2414 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.4951 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.5061 estimate D2E/DX2 ! ! A3 A(2,1,10) 88.6992 estimate D2E/DX2 ! ! A4 A(2,1,11) 88.6992 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.4966 estimate D2E/DX2 ! ! A6 A(3,1,8) 89.5023 estimate D2E/DX2 ! ! A7 A(3,1,10) 91.3008 estimate D2E/DX2 ! ! A8 A(3,1,11) 91.3008 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.0177 estimate D2E/DX2 ! ! A10 A(4,1,11) 90.0232 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0023 estimate D2E/DX2 ! ! A12 A(8,1,11) 90.0023 estimate D2E/DX2 ! ! A13 A(1,10,15) 120.3223 estimate D2E/DX2 ! ! A14 A(1,10,16) 117.3096 estimate D2E/DX2 ! ! A15 A(1,10,17) 117.2763 estimate D2E/DX2 ! ! A16 A(15,10,16) 99.4838 estimate D2E/DX2 ! ! A17 A(15,10,17) 99.4751 estimate D2E/DX2 ! ! A18 A(16,10,17) 99.0997 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.3223 estimate D2E/DX2 ! ! A20 A(1,11,13) 117.2748 estimate D2E/DX2 ! ! A21 A(1,11,14) 117.3111 estimate D2E/DX2 ! ! A22 A(12,11,13) 99.4777 estimate D2E/DX2 ! ! A23 A(12,11,14) 99.4811 estimate D2E/DX2 ! ! A24 A(13,11,14) 99.0997 estimate D2E/DX2 ! ! A25 L(1,2,5,10,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,7,10,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,6,11,-1) 180.0008 estimate D2E/DX2 ! ! A28 L(1,8,9,11,-1) 179.9938 estimate D2E/DX2 ! ! A29 L(1,2,5,10,-2) 180.0195 estimate D2E/DX2 ! ! A30 L(1,3,7,10,-2) 179.9786 estimate D2E/DX2 ! ! A31 L(1,4,6,11,-2) 178.9665 estimate D2E/DX2 ! ! A32 L(1,8,9,11,-2) 181.0318 estimate D2E/DX2 ! ! D1 D(2,1,10,15) -179.8186 estimate D2E/DX2 ! ! D2 D(2,1,10,16) 59.0618 estimate D2E/DX2 ! ! D3 D(2,1,10,17) -58.7453 estimate D2E/DX2 ! ! D4 D(3,1,10,15) 0.1897 estimate D2E/DX2 ! ! D5 D(3,1,10,16) -120.9298 estimate D2E/DX2 ! ! D6 D(3,1,10,17) 121.263 estimate D2E/DX2 ! ! D7 D(4,1,10,15) 89.6865 estimate D2E/DX2 ! ! D8 D(4,1,10,16) -31.433 estimate D2E/DX2 ! ! D9 D(4,1,10,17) -149.2401 estimate D2E/DX2 ! ! D10 D(8,1,10,15) -89.3125 estimate D2E/DX2 ! ! D11 D(8,1,10,16) 149.568 estimate D2E/DX2 ! ! D12 D(8,1,10,17) 31.7609 estimate D2E/DX2 ! ! D13 D(15,10,11,12) -0.012 estimate D2E/DX2 ! ! D14 D(15,10,11,13) -121.6403 estimate D2E/DX2 ! ! D15 D(15,10,11,14) 121.682 estimate D2E/DX2 ! ! D16 D(16,10,11,12) -121.7083 estimate D2E/DX2 ! ! D17 D(16,10,11,13) 116.6634 estimate D2E/DX2 ! ! D18 D(16,10,11,14) -0.0142 estimate D2E/DX2 ! ! D19 D(17,10,11,12) 121.6141 estimate D2E/DX2 ! ! D20 D(17,10,11,13) -0.0142 estimate D2E/DX2 ! ! D21 D(17,10,11,14) -116.6919 estimate D2E/DX2 ! ! D22 D(2,1,11,12) 179.8068 estimate D2E/DX2 ! ! D23 D(2,1,11,13) 58.7309 estimate D2E/DX2 ! ! D24 D(2,1,11,14) -59.0762 estimate D2E/DX2 ! ! D25 D(3,1,11,12) -0.2016 estimate D2E/DX2 ! ! D26 D(3,1,11,13) -121.2774 estimate D2E/DX2 ! ! D27 D(3,1,11,14) 120.9155 estimate D2E/DX2 ! ! D28 D(4,1,11,12) -89.6985 estimate D2E/DX2 ! ! D29 D(4,1,11,13) 149.2257 estimate D2E/DX2 ! ! D30 D(4,1,11,14) 31.4185 estimate D2E/DX2 ! ! D31 D(8,1,11,12) 89.3006 estimate D2E/DX2 ! ! D32 D(8,1,11,13) -31.7752 estimate D2E/DX2 ! ! D33 D(8,1,11,14) -149.5824 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 0.056800 -0.000900 2 6 0 0.000000 -2.003000 0.017900 3 6 0 0.000000 2.116700 -0.020000 4 6 0 0.000100 0.055800 -2.061400 5 8 0 0.000000 -3.176300 0.028300 6 8 0 -0.000100 0.071400 -3.233900 7 8 0 0.000000 3.288900 -0.031200 8 6 0 0.000000 0.093800 2.059100 9 8 0 -0.000400 0.131000 3.231200 10 15 0 2.444500 0.001300 0.000000 11 15 0 -2.444500 0.001300 0.000000 12 17 0 -3.619200 1.909000 -0.010700 13 17 0 -3.447600 -1.040200 1.712500 14 17 0 -3.449700 -1.060800 -1.698700 15 17 0 3.619200 1.909000 -0.011100 16 17 0 3.449600 -1.061200 -1.698400 17 17 0 3.447700 -1.039800 1.712800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059886 0.000000 3 C 2.059989 4.119874 0.000000 4 C 2.060500 2.926114 2.900797 0.000000 5 O 3.233232 1.173346 5.293220 3.848807 0.000000 6 O 3.233033 3.857115 3.809515 1.172604 4.603206 7 O 3.232242 5.292128 1.172254 3.817676 6.465474 8 C 2.060332 2.926272 2.900824 4.120675 3.849377 9 O 3.232952 3.857363 3.809633 5.293134 4.603998 10 P 2.445130 3.161190 3.232785 3.198036 4.009180 11 P 2.445130 3.161190 3.232785 3.198188 4.009180 12 Cl 4.065630 5.329463 3.625167 4.554015 6.241827 13 Cl 4.003136 3.960379 4.985330 5.227827 4.391514 14 Cl 4.003996 3.966722 4.981463 3.644100 4.399807 15 Cl 4.065631 5.329465 3.625166 4.553676 6.241830 16 Cl 4.003894 3.966411 4.981547 3.643969 4.399418 17 Cl 4.003241 3.960691 4.985251 5.227894 4.391903 6 7 8 9 10 6 O 0.000000 7 O 4.539779 0.000000 8 C 5.293047 3.818117 0.000000 9 O 6.465375 4.540439 1.172690 0.000000 10 P 4.054515 4.096934 3.197504 4.054012 0.000000 11 P 4.054394 4.096934 3.197504 4.053529 4.889000 12 Cl 5.183018 3.873390 4.547266 5.173675 6.356720 13 Cl 6.130888 5.802374 3.645824 3.944787 6.223682 14 Cl 3.941885 5.796626 5.230162 6.133675 6.225370 15 Cl 5.182909 3.873388 4.547448 5.174485 2.240393 16 Cl 3.942204 5.796781 5.229969 6.133906 2.241360 17 Cl 6.131226 5.802225 3.645766 3.945340 2.241424 11 12 13 14 15 11 P 0.000000 12 Cl 2.240391 0.000000 13 Cl 2.241336 3.420036 0.000000 14 Cl 2.241443 3.420203 3.411263 0.000000 15 Cl 6.356721 7.238400 7.849092 7.850927 0.000000 16 Cl 6.225262 7.851010 7.694547 6.899300 3.420210 17 Cl 6.223793 7.849009 6.895300 7.694992 3.420039 16 17 16 Cl 0.000000 17 Cl 3.411268 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 0.000015 0.056814 -0.001015 2 6 0 0.000016 -2.002944 0.021998 3 6 0 0.000014 2.116670 -0.024329 4 6 0 0.000100 0.051599 -2.061509 5 8 0 0.000016 -3.176220 0.034798 6 8 0 -0.000109 0.064800 -3.234038 7 8 0 0.000013 3.288845 -0.037927 8 6 0 0.000030 0.098028 2.058905 9 8 0 -0.000362 0.137625 3.230926 10 15 0 2.444515 0.001317 -0.000020 11 15 0 -2.444485 0.001315 0.000016 12 17 0 -3.619186 1.908988 -0.014578 13 17 0 -3.447572 -1.036680 1.714650 14 17 0 -3.449697 -1.064258 -1.696501 15 17 0 3.619214 1.908990 -0.015031 16 17 0 3.449603 -1.064655 -1.696250 17 17 0 3.447728 -1.036277 1.714899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991361 0.1332424 0.1331283 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9982025642 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 684 LenP2D= 5143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -617.476389376 A.U. after 17 cycles Convg = 0.3137D-08 -V/T = 2.2345 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13674 -19.13545 -19.13536 -19.13424 -10.17662 Alpha occ. eigenvalues -- -10.17593 -10.17579 -10.17534 -2.46759 -1.50717 Alpha occ. eigenvalues -- -1.49534 -1.49519 -1.16510 -1.16412 -1.16398 Alpha occ. eigenvalues -- -1.16319 -0.89067 -0.88973 -0.83351 -0.83331 Alpha occ. eigenvalues -- -0.83298 -0.83278 -0.66764 -0.65928 -0.58216 Alpha occ. eigenvalues -- -0.56407 -0.54982 -0.54962 -0.46808 -0.46787 Alpha occ. eigenvalues -- -0.46737 -0.46523 -0.46349 -0.45543 -0.45533 Alpha occ. eigenvalues -- -0.44976 -0.44792 -0.44734 -0.44559 -0.44558 Alpha occ. eigenvalues -- -0.43881 -0.43778 -0.43757 -0.41915 -0.39229 Alpha occ. eigenvalues -- -0.39228 -0.35912 -0.35899 -0.35895 -0.35878 Alpha occ. eigenvalues -- -0.34550 -0.34052 -0.34027 -0.34017 -0.33978 Alpha occ. eigenvalues -- -0.33513 -0.33512 -0.33214 -0.25211 -0.25168 Alpha occ. eigenvalues -- -0.24042 Alpha virt. eigenvalues -- -0.13475 -0.12257 -0.11606 -0.11505 -0.07460 Alpha virt. eigenvalues -- -0.07353 -0.03202 -0.03170 -0.02630 -0.01364 Alpha virt. eigenvalues -- 0.01392 0.03769 0.03790 0.06286 0.06366 Alpha virt. eigenvalues -- 0.09895 0.12119 0.12179 0.34898 0.37424 Alpha virt. eigenvalues -- 0.57008 0.58095 0.58128 0.63250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.141024 0.265576 0.266941 0.266334 -0.012004 -0.012211 2 C 0.265576 4.980369 -0.000645 -0.000396 0.525380 -0.000085 3 C 0.266941 -0.000645 4.976977 -0.000632 0.000000 -0.000109 4 C 0.266334 -0.000396 -0.000632 4.978695 -0.000092 0.526179 5 O -0.012004 0.525380 0.000000 -0.000092 7.535467 0.000000 6 O -0.012211 -0.000085 -0.000109 0.526179 0.000000 7.533690 7 O -0.012351 0.000000 0.526495 -0.000101 0.000000 0.000000 8 C 0.266354 -0.000393 -0.000631 -0.000645 -0.000092 0.000000 9 O -0.012208 -0.000085 -0.000109 0.000000 0.000000 0.000000 10 P 0.085020 0.002215 0.001023 0.001405 -0.000952 -0.000844 11 P 0.085038 0.002215 0.001023 0.001408 -0.000952 -0.000844 12 Cl -0.026547 0.000018 -0.001972 -0.000053 0.000000 0.000001 13 Cl -0.027840 -0.000718 0.000017 0.000020 0.000029 0.000000 14 Cl -0.027817 -0.000703 0.000017 -0.001842 0.000028 0.000063 15 Cl -0.026546 0.000018 -0.001972 -0.000053 0.000000 0.000001 16 Cl -0.027822 -0.000704 0.000017 -0.001842 0.000028 0.000062 17 Cl -0.027830 -0.000717 0.000017 0.000020 0.000029 0.000000 7 8 9 10 11 12 1 Mo -0.012351 0.266354 -0.012208 0.085020 0.085038 -0.026547 2 C 0.000000 -0.000393 -0.000085 0.002215 0.002215 0.000018 3 C 0.526495 -0.000631 -0.000109 0.001023 0.001023 -0.001972 4 C -0.000101 -0.000645 0.000000 0.001405 0.001408 -0.000053 5 O 0.000000 -0.000092 0.000000 -0.000952 -0.000952 0.000000 6 O 0.000000 0.000000 0.000000 -0.000844 -0.000844 0.000001 7 O 7.532443 -0.000101 0.000000 -0.000756 -0.000756 0.000063 8 C -0.000101 4.978781 0.526126 0.001415 0.001419 -0.000055 9 O 0.000000 0.526126 7.533765 -0.000845 -0.000847 0.000001 10 P -0.000756 0.001415 -0.000845 4.154709 -0.004289 0.000016 11 P -0.000756 0.001419 -0.000847 -0.004289 4.154705 0.148456 12 Cl 0.000063 -0.000055 0.000001 0.000016 0.148456 7.131313 13 Cl 0.000000 -0.001833 0.000063 0.000025 0.148890 -0.025465 14 Cl 0.000000 0.000020 0.000000 0.000025 0.148871 -0.025456 15 Cl 0.000063 -0.000055 0.000001 0.148455 0.000016 0.000000 16 Cl 0.000000 0.000020 0.000000 0.148883 0.000025 0.000000 17 Cl 0.000000 -0.001833 0.000062 0.148883 0.000025 0.000000 13 14 15 16 17 1 Mo -0.027840 -0.027817 -0.026546 -0.027822 -0.027830 2 C -0.000718 -0.000703 0.000018 -0.000704 -0.000717 3 C 0.000017 0.000017 -0.001972 0.000017 0.000017 4 C 0.000020 -0.001842 -0.000053 -0.001842 0.000020 5 O 0.000029 0.000028 0.000000 0.000028 0.000029 6 O 0.000000 0.000063 0.000001 0.000062 0.000000 7 O 0.000000 0.000000 0.000063 0.000000 0.000000 8 C -0.001833 0.000020 -0.000055 0.000020 -0.001833 9 O 0.000063 0.000000 0.000001 0.000000 0.000062 10 P 0.000025 0.000025 0.148455 0.148883 0.148883 11 P 0.148890 0.148871 0.000016 0.000025 0.000025 12 Cl -0.025465 -0.025456 0.000000 0.000000 0.000000 13 Cl 7.134978 -0.025903 0.000000 0.000000 0.000000 14 Cl -0.025903 7.134966 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.131313 -0.025456 -0.025465 16 Cl 0.000000 0.000000 -0.025456 7.134940 -0.025902 17 Cl 0.000000 0.000000 -0.025465 -0.025902 7.134989 Mulliken atomic charges: 1 1 Mo -0.163110 2 C 0.228656 3 C 0.233545 4 C 0.231596 5 O -0.046870 6 O -0.045904 7 O -0.045000 8 C 0.231502 9 O -0.045926 10 P 0.315612 11 P 0.315598 12 Cl -0.200321 13 Cl -0.202262 14 Cl -0.202269 15 Cl -0.200319 16 Cl -0.202250 17 Cl -0.202277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.163110 2 C 0.228656 3 C 0.233545 4 C 0.231596 5 O -0.046870 6 O -0.045904 7 O -0.045000 8 C 0.231502 9 O -0.045926 10 P 0.315612 11 P 0.315598 12 Cl -0.200321 13 Cl -0.202262 14 Cl -0.202269 15 Cl -0.200319 16 Cl -0.202250 17 Cl -0.202277 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4587.4892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.4535 Z= -0.0091 Tot= 0.4536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.1733 YY= -163.3893 ZZ= -163.4084 XY= 0.0000 XZ= -0.0019 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5164 YY= 10.2677 ZZ= 10.2486 XY= 0.0000 XZ= -0.0019 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -1.7877 ZZZ= -0.2274 XYY= -0.0004 XXY= 1.5418 XXZ= -0.0273 XZZ= 0.0038 YZZ= 7.1965 YYZ= 0.1197 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7014.9277 YYYY= -1901.2369 ZZZZ= -1895.2632 XXXY= -0.0017 XXXZ= -0.0266 YYYX= -0.0004 YYYZ= 0.6123 ZZZX= -0.0063 ZZZY= -0.6154 XXYY= -1469.7549 XXZZ= -1466.7133 YYZZ= -614.5941 XXYZ= -0.0017 YYXZ= 0.0029 ZZXY= -0.0001 N-N= 9.959982025642D+02 E-N=-3.377556002966D+03 KE= 5.001972467245D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 684 LenP2D= 5143. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000031287 0.001280205 -0.000046751 2 6 -0.000001143 0.033534717 -0.000311865 3 6 -0.000001265 -0.035368345 0.000342595 4 6 -0.000017701 -0.001074342 0.034908671 5 8 0.000000200 -0.048374592 0.000435810 6 8 0.000002434 0.000582136 -0.049549183 7 8 0.000000230 0.050142923 -0.000471016 8 6 -0.000014365 -0.001733972 -0.034649856 9 8 -0.000001520 0.001488084 0.049335212 10 15 -0.061914579 0.003678497 -0.000045964 11 15 0.061919091 0.003680430 -0.000087728 12 17 -0.025634037 0.038892184 -0.000221719 13 17 -0.022367239 -0.021206521 0.034897280 14 17 -0.022389073 -0.021604646 -0.034585504 15 17 0.025634154 0.038891821 -0.000231674 16 17 0.022399193 -0.021623512 -0.034599345 17 17 0.022354332 -0.021185066 0.034881037 ------------------------------------------------------------------- Cartesian Forces: Max 0.061919091 RMS 0.026288303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050145135 RMS 0.017162770 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 0.02977 0.03089 0.03409 Eigenvalues --- 0.03510 0.04690 0.04690 0.04699 0.04699 Eigenvalues --- 0.04700 0.04700 0.04704 0.04704 0.06420 Eigenvalues --- 0.06427 0.10130 0.11041 0.11042 0.15451 Eigenvalues --- 0.15458 0.15471 0.15475 0.17023 0.17024 Eigenvalues --- 0.17027 0.17028 0.17070 0.17070 0.17721 Eigenvalues --- 0.19214 0.24959 0.24962 0.24987 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.19443 1.19836 1.19888 1.20099 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=-6.73984159D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04093448 RMS(Int)= 0.00005849 Iteration 2 RMS(Cart)= 0.00015876 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89262 0.01484 0.00000 0.03937 0.03937 3.93199 R2 3.89281 0.01478 0.00000 0.03921 0.03921 3.93202 R3 3.89378 0.01464 0.00000 0.03889 0.03889 3.93267 R4 3.89346 0.01468 0.00000 0.03897 0.03897 3.93244 R5 4.62063 0.00848 0.00000 0.02809 0.02809 4.64872 R6 4.62063 0.00847 0.00000 0.02809 0.02809 4.64871 R7 2.21730 0.04838 0.00000 0.02260 0.02260 2.23990 R8 2.21524 0.05015 0.00000 0.02330 0.02330 2.23854 R9 2.21590 0.04955 0.00000 0.02306 0.02306 2.23896 R10 2.21606 0.04936 0.00000 0.02298 0.02298 2.23905 R11 4.23373 0.04656 0.00000 0.11524 0.11524 4.34897 R12 4.23556 0.04651 0.00000 0.11534 0.11534 4.35090 R13 4.23568 0.04650 0.00000 0.11532 0.11532 4.35100 R14 4.23373 0.04656 0.00000 0.11524 0.11524 4.34897 R15 4.23551 0.04653 0.00000 0.11537 0.11537 4.35088 R16 4.23571 0.04649 0.00000 0.11530 0.11530 4.35101 A1 1.57944 -0.00026 0.00000 -0.00117 -0.00117 1.57827 A2 1.57963 -0.00027 0.00000 -0.00119 -0.00119 1.57844 A3 1.54809 0.00051 0.00000 0.00114 0.00113 1.54923 A4 1.54809 0.00050 0.00000 0.00113 0.00113 1.54922 A5 1.56201 0.00026 0.00000 0.00118 0.00118 1.56319 A6 1.56211 0.00026 0.00000 0.00118 0.00118 1.56329 A7 1.59350 -0.00050 0.00000 -0.00113 -0.00113 1.59237 A8 1.59350 -0.00051 0.00000 -0.00114 -0.00113 1.59237 A9 1.57110 0.00000 0.00000 -0.00001 -0.00001 1.57109 A10 1.57120 -0.00003 0.00000 -0.00008 -0.00008 1.57112 A11 1.57084 0.00001 0.00000 0.00000 0.00000 1.57084 A12 1.57084 -0.00002 0.00000 -0.00005 -0.00005 1.57079 A13 2.10002 0.00195 0.00000 0.00344 0.00344 2.10346 A14 2.04744 0.00299 0.00000 0.00564 0.00563 2.05307 A15 2.04686 0.00300 0.00000 0.00566 0.00565 2.05250 A16 1.73632 -0.00324 0.00000 -0.00617 -0.00618 1.73014 A17 1.73617 -0.00324 0.00000 -0.00615 -0.00616 1.73001 A18 1.72962 -0.00359 0.00000 -0.00634 -0.00636 1.72326 A19 2.10002 0.00195 0.00000 0.00344 0.00344 2.10346 A20 2.04683 0.00300 0.00000 0.00566 0.00565 2.05248 A21 2.04747 0.00299 0.00000 0.00564 0.00563 2.05309 A22 1.73621 -0.00324 0.00000 -0.00616 -0.00616 1.73005 A23 1.73627 -0.00324 0.00000 -0.00617 -0.00617 1.73010 A24 1.72962 -0.00359 0.00000 -0.00635 -0.00636 1.72325 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14161 0.00002 0.00000 0.00011 0.00011 3.14172 A28 3.14148 0.00003 0.00000 0.00017 0.00017 3.14165 A29 3.14193 -0.00002 0.00000 -0.00009 -0.00009 3.14184 A30 3.14122 0.00001 0.00000 0.00004 0.00004 3.14126 A31 3.12355 0.00014 0.00000 0.00070 0.00070 3.12426 A32 3.15960 -0.00013 0.00000 -0.00065 -0.00065 3.15895 D1 -3.13843 0.00000 0.00000 -0.00003 -0.00003 -3.13845 D2 1.03082 0.00002 0.00000 0.00034 0.00034 1.03117 D3 -1.02530 -0.00002 0.00000 -0.00035 -0.00035 -1.02565 D4 0.00331 0.00000 0.00000 -0.00004 -0.00004 0.00327 D5 -2.11062 0.00002 0.00000 0.00033 0.00033 -2.11029 D6 2.11644 -0.00003 0.00000 -0.00037 -0.00037 2.11607 D7 1.56533 0.00026 0.00000 0.00115 0.00115 1.56647 D8 -0.54861 0.00028 0.00000 0.00151 0.00151 -0.54710 D9 -2.60473 0.00024 0.00000 0.00082 0.00082 -2.60392 D10 -1.55880 -0.00027 0.00000 -0.00121 -0.00121 -1.56001 D11 2.61045 -0.00024 0.00000 -0.00085 -0.00085 2.60961 D12 0.55433 -0.00029 0.00000 -0.00154 -0.00154 0.55279 D13 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D14 -2.12302 0.00016 0.00000 0.00066 0.00067 -2.12236 D15 2.12375 -0.00017 0.00000 -0.00072 -0.00073 2.12303 D16 -2.12421 0.00017 0.00000 0.00072 0.00073 -2.12348 D17 2.03616 0.00033 0.00000 0.00139 0.00139 2.03756 D18 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D19 2.12257 -0.00016 0.00000 -0.00066 -0.00067 2.12190 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 -2.03666 -0.00033 0.00000 -0.00138 -0.00139 -2.03805 D22 3.13822 0.00000 0.00000 0.00002 0.00002 3.13824 D23 1.02505 0.00002 0.00000 0.00036 0.00035 1.02540 D24 -1.03107 -0.00002 0.00000 -0.00034 -0.00034 -1.03141 D25 -0.00352 0.00000 0.00000 0.00003 0.00003 -0.00348 D26 -2.11669 0.00003 0.00000 0.00037 0.00037 -2.11632 D27 2.11037 -0.00002 0.00000 -0.00033 -0.00033 2.11005 D28 -1.56553 -0.00026 0.00000 -0.00115 -0.00115 -1.56668 D29 2.60448 -0.00024 0.00000 -0.00081 -0.00081 2.60366 D30 0.54836 -0.00028 0.00000 -0.00151 -0.00151 0.54685 D31 1.55859 0.00027 0.00000 0.00121 0.00121 1.55980 D32 -0.55458 0.00029 0.00000 0.00154 0.00154 -0.55304 D33 -2.61070 0.00024 0.00000 0.00085 0.00085 -2.60986 Item Value Threshold Converged? Maximum Force 0.050145 0.002500 NO RMS Force 0.017163 0.001667 NO Maximum Displacement 0.104173 0.010000 NO RMS Displacement 0.040982 0.006667 NO Predicted change in Energy=-3.104963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000003 0.056255 -0.000894 2 6 0 -0.000009 -2.024379 0.018092 3 6 0 -0.000010 2.136901 -0.020157 4 6 0 0.000034 0.052813 -2.081969 5 8 0 -0.000009 -3.209634 0.028680 6 8 0 -0.000045 0.066530 -3.266697 7 8 0 -0.000010 3.321431 -0.031423 8 6 0 -0.000061 0.091148 2.079769 9 8 0 -0.000277 0.126713 3.264087 10 15 0 2.459422 0.003195 -0.000034 11 15 0 -2.459423 0.003194 -0.000049 12 17 0 -3.670621 1.960031 -0.011086 13 17 0 -3.502726 -1.062078 1.754291 14 17 0 -3.504745 -1.083188 -1.740274 15 17 0 3.670623 1.960029 -0.011478 16 17 0 3.504670 -1.083603 -1.739963 17 17 0 3.502790 -1.061658 1.754604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.080720 0.000000 3 C 2.080735 4.161456 0.000000 4 C 2.081077 2.953807 2.931636 0.000000 5 O 3.266023 1.185303 5.346758 3.885666 0.000000 6 O 3.265819 3.893808 3.850514 1.184808 4.646802 7 O 3.265319 5.346039 1.184583 3.858575 6.531342 8 C 2.080956 2.953975 2.931688 4.161914 3.886146 9 O 3.265741 3.894058 3.850599 5.346566 4.647480 10 P 2.459997 3.187504 3.256058 3.222655 4.046220 11 P 2.459993 3.187491 3.256045 3.222698 4.046209 12 Cl 4.134962 5.417543 3.674882 4.625986 6.340379 13 Cl 4.074361 4.026095 5.064697 5.313116 4.456317 14 Cl 4.075168 4.032476 5.060726 3.700098 4.464767 15 Cl 4.134968 5.417557 3.674902 4.625758 6.340393 16 Cl 4.075091 4.032194 5.060845 3.700119 4.464402 17 Cl 4.074439 4.026400 5.064598 5.313250 4.456705 6 7 8 9 10 6 O 0.000000 7 O 4.589268 0.000000 8 C 5.346523 3.858997 0.000000 9 O 6.531062 4.589837 1.184852 0.000000 10 P 4.089509 4.130434 3.222169 4.088993 0.000000 11 P 4.089443 4.130423 3.222087 4.088672 4.918845 12 Cl 5.259039 3.914998 4.619244 5.249689 6.434809 13 Cl 6.225180 5.888374 3.701963 3.994979 6.305527 14 Cl 3.991835 5.882517 5.315506 6.228064 6.307135 15 Cl 5.258859 3.915018 4.619519 5.250322 2.301378 16 Cl 3.992085 5.882705 5.315405 6.228165 2.302396 17 Cl 6.225441 5.888205 3.701980 3.995277 2.302450 11 12 13 14 15 11 P 0.000000 12 Cl 2.301376 0.000000 13 Cl 2.302389 3.503981 0.000000 14 Cl 2.302456 3.504110 3.494630 0.000000 15 Cl 6.434812 7.341245 7.981730 7.983471 0.000000 16 Cl 6.307046 7.983579 7.830318 7.009415 3.504126 17 Cl 6.305608 7.981609 7.005516 7.830720 3.503970 16 17 16 Cl 0.000000 17 Cl 3.494636 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000012 0.055647 -0.000900 2 6 0 0.000006 -2.024980 0.018881 3 6 0 0.000005 2.136285 -0.020958 4 6 0 0.000028 0.051409 -2.081973 5 8 0 0.000005 -3.210231 0.029923 6 8 0 -0.000062 0.064673 -3.266707 7 8 0 0.000004 3.320811 -0.032677 8 6 0 -0.000026 0.091335 2.079750 9 8 0 -0.000231 0.127353 3.264054 10 15 0 2.459437 0.002586 -0.000043 11 15 0 -2.459409 0.002586 -0.000011 12 17 0 -3.670607 1.959419 -0.011784 13 17 0 -3.502695 -1.062015 1.754747 14 17 0 -3.504748 -1.084460 -1.739810 15 17 0 3.670638 1.959416 -0.012247 16 17 0 3.504667 -1.084876 -1.739567 17 17 0 3.502821 -1.061595 1.754992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2891652 0.1293769 0.1292614 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 982.8067720345 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 678 LenP2D= 5111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.506497585 A.U. after 12 cycles Convg = 0.3094D-08 -V/T = 2.2354 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 678 LenP2D= 5111. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000008042 0.001004820 -0.000035095 2 6 0.000000577 0.010327551 -0.000102865 3 6 0.000000562 -0.011267069 0.000111746 4 6 -0.000006540 -0.000563684 0.011016260 5 8 -0.000000177 -0.018113149 0.000166637 6 8 0.000002273 0.000106066 -0.018704189 7 8 -0.000000165 0.018999398 -0.000174752 8 6 -0.000006691 -0.000782952 -0.010894387 9 8 0.000002578 0.000447412 0.018614470 10 15 -0.035204925 0.001934260 -0.000020633 11 15 0.035205462 0.001934252 -0.000044894 12 17 -0.014507888 0.021220791 -0.000122497 13 17 -0.012817041 -0.011508521 0.018964363 14 17 -0.012827686 -0.011725780 -0.018796687 15 17 0.014507698 0.021220318 -0.000128524 16 17 0.012834084 -0.011736136 -0.018804618 17 17 0.012809838 -0.011497576 0.018955665 ------------------------------------------------------------------- Cartesian Forces: Max 0.035205462 RMS 0.012751466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025679809 RMS 0.008377863 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= -3.01D-02 DEPred=-3.10D-02 R= 9.70D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02945 0.03056 0.03357 Eigenvalues --- 0.03459 0.04690 0.04690 0.04699 0.04699 Eigenvalues --- 0.04700 0.04700 0.04704 0.04704 0.06420 Eigenvalues --- 0.06426 0.10130 0.11041 0.11059 0.15454 Eigenvalues --- 0.15463 0.15473 0.15562 0.17024 0.17026 Eigenvalues --- 0.17028 0.17055 0.17070 0.17637 0.17754 Eigenvalues --- 0.19083 0.24963 0.24965 0.24972 0.24988 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.19549 1.19861 1.20023 1.22682 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=-2.59267769D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.45449. Iteration 1 RMS(Cart)= 0.07059569 RMS(Int)= 0.00029198 Iteration 2 RMS(Cart)= 0.00074700 RMS(Int)= 0.00004538 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00004538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93199 0.00779 0.05727 0.00141 0.05868 3.99067 R2 3.93202 0.00773 0.05702 0.00111 0.05814 3.99016 R3 3.93267 0.00769 0.05656 0.00153 0.05809 3.99076 R4 3.93244 0.00771 0.05669 0.00161 0.05829 3.99073 R5 4.64872 0.00495 0.04086 0.01526 0.05612 4.70484 R6 4.64871 0.00495 0.04085 0.01528 0.05613 4.70485 R7 2.23990 0.01811 0.03286 -0.02012 0.01274 2.25264 R8 2.23854 0.01900 0.03389 -0.02029 0.01360 2.25214 R9 2.23896 0.01870 0.03355 -0.02023 0.01331 2.25228 R10 2.23905 0.01862 0.03343 -0.02018 0.01324 2.25229 R11 4.34897 0.02568 0.16762 0.01860 0.18622 4.53520 R12 4.35090 0.02558 0.16776 0.01761 0.18537 4.53627 R13 4.35100 0.02557 0.16774 0.01759 0.18532 4.53632 R14 4.34897 0.02568 0.16762 0.01860 0.18623 4.53520 R15 4.35088 0.02558 0.16781 0.01758 0.18539 4.53627 R16 4.35101 0.02556 0.16770 0.01760 0.18531 4.53632 A1 1.57827 -0.00025 -0.00170 -0.00475 -0.00646 1.57181 A2 1.57844 -0.00026 -0.00173 -0.00486 -0.00659 1.57185 A3 1.54923 0.00047 0.00165 0.00281 0.00439 1.55362 A4 1.54922 0.00048 0.00164 0.00284 0.00441 1.55363 A5 1.56319 0.00026 0.00172 0.00484 0.00656 1.56975 A6 1.56329 0.00025 0.00171 0.00477 0.00648 1.56977 A7 1.59237 -0.00048 -0.00164 -0.00284 -0.00441 1.58796 A8 1.59237 -0.00047 -0.00165 -0.00281 -0.00439 1.58798 A9 1.57109 -0.00001 -0.00002 -0.00022 -0.00020 1.57089 A10 1.57112 -0.00002 -0.00012 -0.00010 -0.00018 1.57094 A11 1.57084 -0.00001 0.00000 -0.00016 -0.00013 1.57071 A12 1.57079 -0.00001 -0.00007 -0.00003 -0.00007 1.57072 A13 2.10346 0.00167 0.00500 0.00503 0.01002 2.11348 A14 2.05307 0.00241 0.00819 0.00819 0.01627 2.06934 A15 2.05250 0.00241 0.00821 0.00827 0.01637 2.06888 A16 1.73014 -0.00267 -0.00898 -0.00966 -0.01865 1.71149 A17 1.73001 -0.00267 -0.00895 -0.00956 -0.01853 1.71149 A18 1.72326 -0.00294 -0.00925 -0.00809 -0.01750 1.70575 A19 2.10346 0.00166 0.00500 0.00503 0.01002 2.11348 A20 2.05248 0.00242 0.00822 0.00826 0.01637 2.06886 A21 2.05309 0.00241 0.00818 0.00819 0.01627 2.06936 A22 1.73005 -0.00267 -0.00896 -0.00958 -0.01855 1.71150 A23 1.73010 -0.00267 -0.00897 -0.00964 -0.01863 1.71148 A24 1.72325 -0.00294 -0.00925 -0.00808 -0.01750 1.70575 A25 3.14159 0.00000 0.00000 0.00003 0.00002 3.14162 A26 3.14159 0.00000 0.00000 0.00003 0.00002 3.14161 A27 3.14172 0.00001 0.00017 -0.00024 -0.00007 3.14165 A28 3.14165 0.00001 0.00024 -0.00018 0.00006 3.14171 A29 3.14184 -0.00001 -0.00013 -0.00025 -0.00038 3.14146 A30 3.14126 0.00001 0.00006 0.00009 0.00015 3.14141 A31 3.12426 0.00019 0.00102 0.00652 0.00755 3.13181 A32 3.15895 -0.00019 -0.00094 -0.00639 -0.00733 3.15162 D1 -3.13845 0.00000 -0.00004 -0.00064 -0.00068 -3.13913 D2 1.03117 0.00000 0.00050 0.00087 0.00135 1.03251 D3 -1.02565 0.00000 -0.00052 -0.00191 -0.00241 -1.02807 D4 0.00327 0.00000 -0.00005 -0.00072 -0.00078 0.00250 D5 -2.11029 0.00000 0.00048 0.00078 0.00125 -2.10905 D6 2.11607 0.00000 -0.00053 -0.00200 -0.00252 2.11356 D7 1.56647 0.00025 0.00167 0.00411 0.00578 1.57225 D8 -0.54710 0.00025 0.00220 0.00561 0.00780 -0.53930 D9 -2.60392 0.00025 0.00119 0.00284 0.00404 -2.59988 D10 -1.56001 -0.00026 -0.00177 -0.00549 -0.00726 -1.56727 D11 2.60961 -0.00026 -0.00123 -0.00399 -0.00524 2.60437 D12 0.55279 -0.00026 -0.00224 -0.00677 -0.00900 0.54379 D13 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D14 -2.12236 0.00014 0.00097 0.00227 0.00329 -2.11906 D15 2.12303 -0.00015 -0.00106 -0.00256 -0.00367 2.11935 D16 -2.12348 0.00015 0.00106 0.00256 0.00367 -2.11982 D17 2.03756 0.00030 0.00203 0.00485 0.00698 2.04454 D18 -0.00025 0.00000 0.00000 0.00001 0.00002 -0.00023 D19 2.12190 -0.00014 -0.00097 -0.00227 -0.00330 2.11860 D20 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00023 D21 -2.03805 -0.00030 -0.00202 -0.00482 -0.00694 -2.04499 D22 3.13824 0.00000 0.00003 0.00062 0.00065 3.13890 D23 1.02540 0.00000 0.00052 0.00193 0.00243 1.02784 D24 -1.03141 0.00000 -0.00049 -0.00085 -0.00133 -1.03275 D25 -0.00348 0.00000 0.00005 0.00070 0.00076 -0.00273 D26 -2.11632 0.00000 0.00053 0.00202 0.00254 -2.11379 D27 2.11005 0.00000 -0.00048 -0.00077 -0.00123 2.10882 D28 -1.56668 -0.00025 -0.00167 -0.00413 -0.00580 -1.57248 D29 2.60366 -0.00025 -0.00118 -0.00282 -0.00402 2.59965 D30 0.54685 -0.00025 -0.00219 -0.00560 -0.00779 0.53906 D31 1.55980 0.00026 0.00176 0.00548 0.00724 1.56704 D32 -0.55304 0.00026 0.00224 0.00679 0.00902 -0.54402 D33 -2.60986 0.00026 0.00123 0.00401 0.00526 -2.60460 Item Value Threshold Converged? Maximum Force 0.025680 0.002500 NO RMS Force 0.008378 0.001667 NO Maximum Displacement 0.216122 0.010000 NO RMS Displacement 0.070926 0.006667 NO Predicted change in Energy=-1.145466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000032 0.054025 -0.000845 2 6 0 -0.000015 -2.057661 0.018118 3 6 0 -0.000017 2.165438 -0.019870 4 6 0 0.000045 0.037205 -2.112596 5 8 0 -0.000033 -3.249658 0.028944 6 8 0 0.000033 0.036607 -3.304449 7 8 0 -0.000034 3.357167 -0.030775 8 6 0 -0.000043 0.075219 2.110852 9 8 0 -0.000036 0.096293 3.302526 10 15 0 2.489296 0.011275 -0.000178 11 15 0 -2.489361 0.011271 -0.000242 12 17 0 -3.763870 2.044766 -0.012847 13 17 0 -3.617093 -1.081590 1.815313 14 17 0 -3.618637 -1.104920 -1.800612 15 17 0 3.763804 2.044766 -0.013228 16 17 0 3.618554 -1.105332 -1.800268 17 17 0 3.617039 -1.081170 1.815656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.111771 0.000000 3 C 2.111499 4.223270 0.000000 4 C 2.111818 2.988044 2.984774 0.000000 5 O 3.303817 1.192047 5.415317 3.922966 0.000000 6 O 3.303650 3.927520 3.914126 1.191853 4.680924 7 O 3.303278 5.415049 1.191779 3.918690 6.607095 8 C 2.111803 2.988095 2.984794 4.223619 3.922901 9 O 3.303641 3.927703 3.914036 5.415444 4.680997 10 P 2.489695 3.236897 3.292034 3.264867 4.102596 11 P 2.489697 3.236922 3.292060 3.264943 4.102593 12 Cl 4.257896 5.567537 3.765794 4.754608 6.496087 13 Cl 4.203711 4.155223 5.195607 5.455627 4.579821 14 Cl 4.204357 4.160519 5.192369 3.807445 4.587099 15 Cl 4.257895 5.567515 3.765761 4.754318 6.496090 16 Cl 4.204307 4.160229 5.192477 3.807434 4.586755 17 Cl 4.203754 4.155449 5.195451 5.455692 4.580163 6 7 8 9 10 6 O 0.000000 7 O 4.662946 0.000000 8 C 5.415439 3.918896 0.000000 9 O 6.607245 4.663067 1.191860 0.000000 10 P 4.137062 4.170455 3.264560 4.136648 0.000000 11 P 4.137089 4.170456 3.264585 4.136695 4.978658 12 Cl 5.388350 3.986123 4.749275 5.380957 6.575511 13 Cl 6.367569 6.016122 3.809016 4.084398 6.463618 14 Cl 4.081590 6.011392 5.457701 6.370181 6.464851 15 Cl 5.388026 3.986124 4.749461 5.381196 2.399923 16 Cl 4.081701 6.011588 5.457546 6.369977 2.400491 17 Cl 6.367703 6.015926 3.808892 4.084168 2.400520 11 12 13 14 15 11 P 0.000000 12 Cl 2.399924 0.000000 13 Cl 2.400493 3.624613 0.000000 14 Cl 2.400516 3.624599 3.616001 0.000000 15 Cl 6.575512 7.527675 8.221637 8.222877 0.000000 16 Cl 6.464792 8.223028 8.088732 7.237191 3.624601 17 Cl 6.463671 8.221479 7.234132 8.089065 3.624615 16 17 16 Cl 0.000000 17 Cl 3.616005 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 0.000003 0.049540 0.000355 2 6 0 -0.000012 -2.062229 -0.002282 3 6 0 -0.000012 2.161037 0.003056 4 6 0 -0.000038 0.049047 2.112173 5 8 0 0.000006 -3.254275 -0.003892 6 8 0 -0.000006 0.057663 3.303995 7 8 0 0.000005 3.352815 0.004747 8 6 0 -0.000020 0.054408 -2.111443 9 8 0 -0.000047 0.066268 -3.303244 10 15 0 -2.489324 0.006785 0.000060 11 15 0 2.489333 0.006784 0.000042 12 17 0 3.763841 2.040316 -0.003095 13 17 0 3.617035 -1.100080 -1.807029 14 17 0 3.618639 -1.095455 1.808969 15 17 0 -3.763834 2.040316 -0.002591 16 17 0 -3.618552 -1.095873 1.808747 17 17 0 -3.617096 -1.099666 -1.807256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761920 0.1226995 0.1226101 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.3734974347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -617.522041764 A.U. after 17 cycles Convg = 0.9968D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5039. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000008437 -0.000175961 -0.000008179 2 6 -0.000003228 0.001885849 -0.000009240 3 6 -0.000003162 -0.001848864 0.000016696 4 6 -0.000005504 0.000117876 0.001884242 5 8 0.000001146 -0.000804916 0.000004135 6 8 0.000002020 -0.000186243 -0.000818694 7 8 0.000001087 0.000829895 -0.000004971 8 6 -0.000002348 0.000086970 -0.001875371 9 8 0.000000289 -0.000176587 0.000813241 10 15 -0.003477289 0.000074029 0.000000335 11 15 0.003478471 0.000074397 -0.000006628 12 17 -0.000551710 0.000579428 -0.000001754 13 17 -0.000565991 -0.000256013 0.000454103 14 17 -0.000562130 -0.000261789 -0.000446839 15 17 0.000551839 0.000579510 -0.000002409 16 17 0.000564090 -0.000263334 -0.000449620 17 17 0.000563983 -0.000254247 0.000450953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478471 RMS 0.000935825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001801282 RMS 0.000502419 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-1.15D-02 R= 1.36D+00 SS= 1.41D+00 RLast= 4.81D-01 DXNew= 8.4853D-01 1.4441D+00 Trust test= 1.36D+00 RLast= 4.81D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02858 0.02967 0.03207 Eigenvalues --- 0.03310 0.04690 0.04690 0.04697 0.04699 Eigenvalues --- 0.04699 0.04700 0.04704 0.04704 0.06416 Eigenvalues --- 0.06421 0.10133 0.11041 0.11120 0.13387 Eigenvalues --- 0.15454 0.15464 0.15473 0.15631 0.17024 Eigenvalues --- 0.17026 0.17028 0.17055 0.17070 0.17406 Eigenvalues --- 0.18668 0.24972 0.24976 0.24978 0.24992 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 1.19549 1.19861 1.20023 1.22745 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=-1.28249879D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02032. Iteration 1 RMS(Cart)= 0.00745047 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99067 -0.00108 0.00119 -0.00768 -0.00649 3.98418 R2 3.99016 -0.00102 0.00118 -0.00727 -0.00609 3.98406 R3 3.99076 -0.00106 0.00118 -0.00758 -0.00640 3.98436 R4 3.99073 -0.00106 0.00118 -0.00757 -0.00638 3.98435 R5 4.70484 -0.00180 0.00114 -0.01703 -0.01589 4.68895 R6 4.70485 -0.00180 0.00114 -0.01705 -0.01591 4.68894 R7 2.25264 0.00080 0.00026 0.00048 0.00074 2.25338 R8 2.25214 0.00083 0.00028 0.00049 0.00076 2.25290 R9 2.25228 0.00082 0.00027 0.00048 0.00075 2.25303 R10 2.25229 0.00081 0.00027 0.00048 0.00075 2.25303 R11 4.53520 0.00078 0.00378 0.00301 0.00680 4.54199 R12 4.53627 0.00073 0.00377 0.00267 0.00644 4.54271 R13 4.53632 0.00072 0.00377 0.00265 0.00642 4.54274 R14 4.53520 0.00078 0.00378 0.00301 0.00679 4.54199 R15 4.53627 0.00073 0.00377 0.00267 0.00644 4.54272 R16 4.53632 0.00072 0.00377 0.00265 0.00642 4.54273 A1 1.57181 -0.00009 -0.00013 -0.00141 -0.00154 1.57027 A2 1.57185 -0.00009 -0.00013 -0.00148 -0.00162 1.57024 A3 1.55362 0.00035 0.00009 0.00205 0.00213 1.55575 A4 1.55363 0.00034 0.00009 0.00203 0.00211 1.55574 A5 1.56975 0.00009 0.00013 0.00147 0.00160 1.57135 A6 1.56977 0.00009 0.00013 0.00143 0.00156 1.57133 A7 1.58796 -0.00034 -0.00009 -0.00203 -0.00211 1.58585 A8 1.58798 -0.00035 -0.00009 -0.00205 -0.00213 1.58584 A9 1.57089 0.00000 0.00000 -0.00001 -0.00001 1.57088 A10 1.57094 -0.00001 0.00000 -0.00004 -0.00004 1.57090 A11 1.57071 0.00000 0.00000 -0.00002 -0.00001 1.57069 A12 1.57072 0.00000 0.00000 -0.00004 -0.00004 1.57068 A13 2.11348 0.00018 0.00020 0.00013 0.00034 2.11381 A14 2.06934 0.00048 0.00033 0.00211 0.00243 2.07177 A15 2.06888 0.00048 0.00033 0.00212 0.00245 2.07133 A16 1.71149 -0.00042 -0.00038 -0.00200 -0.00237 1.70912 A17 1.71149 -0.00042 -0.00038 -0.00203 -0.00240 1.70908 A18 1.70575 -0.00064 -0.00036 -0.00156 -0.00193 1.70383 A19 2.11348 0.00018 0.00020 0.00013 0.00033 2.11381 A20 2.06886 0.00048 0.00033 0.00212 0.00245 2.07131 A21 2.06936 0.00048 0.00033 0.00211 0.00243 2.07179 A22 1.71150 -0.00042 -0.00038 -0.00203 -0.00241 1.70909 A23 1.71148 -0.00042 -0.00038 -0.00199 -0.00237 1.70911 A24 1.70575 -0.00064 -0.00036 -0.00156 -0.00193 1.70383 A25 3.14162 0.00000 0.00000 -0.00006 -0.00006 3.14156 A26 3.14161 0.00000 0.00000 -0.00005 -0.00005 3.14156 A27 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A28 3.14171 0.00000 0.00000 -0.00009 -0.00009 3.14162 A29 3.14146 0.00000 -0.00001 0.00010 0.00009 3.14155 A30 3.14141 0.00000 0.00000 0.00008 0.00008 3.14149 A31 3.13181 0.00032 0.00015 0.00695 0.00710 3.13891 A32 3.15162 -0.00033 -0.00015 -0.00710 -0.00725 3.14437 D1 -3.13913 0.00000 -0.00001 -0.00021 -0.00023 -3.13935 D2 1.03251 -0.00003 0.00003 0.00056 0.00058 1.03310 D3 -1.02807 0.00003 -0.00005 -0.00101 -0.00106 -1.02912 D4 0.00250 0.00000 -0.00002 -0.00027 -0.00028 0.00221 D5 -2.10905 -0.00003 0.00003 0.00050 0.00053 -2.10852 D6 2.11356 0.00003 -0.00005 -0.00106 -0.00111 2.11244 D7 1.57225 0.00009 0.00012 0.00120 0.00132 1.57357 D8 -0.53930 0.00006 0.00016 0.00197 0.00213 -0.53717 D9 -2.59988 0.00012 0.00008 0.00041 0.00049 -2.59939 D10 -1.56727 -0.00009 -0.00015 -0.00169 -0.00184 -1.56912 D11 2.60437 -0.00012 -0.00011 -0.00093 -0.00104 2.60333 D12 0.54379 -0.00006 -0.00018 -0.00249 -0.00267 0.54111 D13 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D14 -2.11906 0.00012 0.00007 0.00167 0.00175 -2.11732 D15 2.11935 -0.00012 -0.00007 -0.00165 -0.00173 2.11762 D16 -2.11982 0.00012 0.00007 0.00165 0.00173 -2.11809 D17 2.04454 0.00024 0.00014 0.00333 0.00348 2.04802 D18 -0.00023 0.00000 0.00000 0.00000 0.00001 -0.00022 D19 2.11860 -0.00012 -0.00007 -0.00168 -0.00175 2.11685 D20 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D21 -2.04499 -0.00024 -0.00014 -0.00332 -0.00348 -2.04847 D22 3.13890 0.00000 0.00001 0.00021 0.00022 3.13911 D23 1.02784 -0.00003 0.00005 0.00101 0.00106 1.02890 D24 -1.03275 0.00003 -0.00003 -0.00055 -0.00058 -1.03332 D25 -0.00273 0.00000 0.00002 0.00026 0.00028 -0.00245 D26 -2.11379 -0.00003 0.00005 0.00107 0.00112 -2.11267 D27 2.10882 0.00003 -0.00002 -0.00050 -0.00052 2.10830 D28 -1.57248 -0.00009 -0.00012 -0.00121 -0.00132 -1.57381 D29 2.59965 -0.00012 -0.00008 -0.00040 -0.00048 2.59916 D30 0.53906 -0.00006 -0.00016 -0.00196 -0.00212 0.53694 D31 1.56704 0.00009 0.00015 0.00169 0.00184 1.56888 D32 -0.54402 0.00006 0.00018 0.00249 0.00268 -0.54134 D33 -2.60460 0.00012 0.00011 0.00093 0.00104 -2.60356 Item Value Threshold Converged? Maximum Force 0.001801 0.002500 YES RMS Force 0.000502 0.001667 YES Maximum Displacement 0.027152 0.010000 NO RMS Displacement 0.007446 0.006667 NO Predicted change in Energy=-6.843516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000030 0.051736 -0.000846 2 6 0 -0.000038 -2.056516 0.018009 3 6 0 -0.000039 2.159927 -0.019648 4 6 0 0.000013 0.031763 -2.109183 5 8 0 -0.000003 -3.248905 0.028707 6 8 0 0.000067 0.022910 -3.301403 7 8 0 -0.000007 3.352062 -0.030372 8 6 0 -0.000064 0.069411 2.107506 9 8 0 -0.000083 0.081925 3.299695 10 15 0 2.480974 0.014392 -0.000235 11 15 0 -2.481027 0.014390 -0.000295 12 17 0 -3.753805 2.053206 -0.013318 13 17 0 -3.617934 -1.074409 1.816489 14 17 0 -3.619402 -1.098496 -1.801510 15 17 0 3.753753 2.053204 -0.013719 16 17 0 3.619334 -1.098906 -1.801187 17 17 0 3.617891 -1.073992 1.816809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108336 0.000000 3 C 2.108275 4.216611 0.000000 4 C 2.108432 2.980915 2.982489 0.000000 5 O 3.300773 1.192437 5.409048 3.915784 0.000000 6 O 3.300682 3.916951 3.916217 1.192252 4.668448 7 O 3.300458 5.408794 1.192183 3.917377 6.601232 8 C 2.108427 2.980866 2.982456 4.216858 3.915690 9 O 3.300680 3.916937 3.916137 5.409111 4.668382 10 P 2.481285 3.231782 3.280110 3.256245 4.099414 11 P 2.481278 3.231763 3.280092 3.256267 4.099441 12 Cl 4.254041 5.566108 3.755288 4.750793 6.496552 13 Cl 4.202397 4.157912 5.188592 5.451978 4.584105 14 Cl 4.203008 4.162722 5.185763 3.804249 4.590644 15 Cl 4.254048 5.566125 3.755313 4.750553 6.496526 16 Cl 4.202975 4.162492 5.185917 3.804308 4.590273 17 Cl 4.202438 4.158178 5.188470 5.452078 4.584399 6 7 8 9 10 6 O 0.000000 7 O 4.667215 0.000000 8 C 5.409109 3.917438 0.000000 9 O 6.601362 4.667241 1.192255 0.000000 10 P 4.129489 4.158872 3.255941 4.129134 0.000000 11 P 4.129554 4.158896 3.255922 4.129113 4.962001 12 Cl 5.387500 3.972193 4.745936 5.380746 6.559680 13 Cl 6.362928 6.007823 3.805522 4.077481 6.456210 14 Cl 4.075265 6.003700 5.453808 6.365152 6.457376 15 Cl 5.387124 3.972155 4.746175 5.381072 2.403519 16 Cl 4.075317 6.003876 5.453704 6.365025 2.403898 17 Cl 6.363013 6.007597 3.805453 4.077356 2.403916 11 12 13 14 15 11 P 0.000000 12 Cl 2.403519 0.000000 13 Cl 2.403902 3.626105 0.000000 14 Cl 2.403911 3.626144 3.618080 0.000000 15 Cl 6.559682 7.507557 8.214219 8.215402 0.000000 16 Cl 6.457325 8.215562 8.091120 7.238736 3.626143 17 Cl 6.456256 8.214051 7.235825 8.091431 3.626107 16 17 16 Cl 0.000000 17 Cl 3.618082 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 -0.000005 0.045537 -0.000442 2 6 0 -0.000013 -2.062790 0.005670 3 6 0 -0.000013 2.153804 -0.006500 4 6 0 0.000015 0.038309 -2.108861 5 8 0 0.000022 -3.255222 0.009161 6 8 0 0.000057 0.036662 -3.301112 7 8 0 0.000019 3.345982 -0.010018 8 6 0 -0.000016 0.050468 2.107979 9 8 0 -0.000022 0.055776 3.300222 10 15 0 2.480999 0.008190 -0.000083 11 15 0 -2.481002 0.008190 -0.000089 12 17 0 -3.753779 2.047048 -0.000775 13 17 0 -3.617889 -1.091571 1.810093 14 17 0 -3.619397 -1.093788 -1.807986 15 17 0 3.753778 2.047047 -0.001257 16 17 0 3.619339 -1.094202 -1.807744 17 17 0 3.617936 -1.091157 1.810337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2763670 0.1229225 0.1228411 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.2014075334 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -617.522118703 A.U. after 17 cycles Convg = 0.8909D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000003068 0.000205589 -0.000002190 2 6 0.000003239 -0.000171694 -0.000000961 3 6 0.000003040 0.000291618 -0.000003077 4 6 0.000001487 -0.000122204 -0.000222432 5 8 -0.000001435 0.000099364 -0.000000759 6 8 -0.000000920 -0.000044310 0.000128422 7 8 -0.000001329 -0.000165020 0.000003743 8 6 0.000000179 -0.000121367 0.000226628 9 8 -0.000000012 -0.000048605 -0.000129272 10 15 -0.000448028 -0.000017814 0.000002333 11 15 0.000446714 -0.000017551 -0.000001240 12 17 -0.000046888 -0.000051500 0.000000112 13 17 -0.000128913 0.000053041 -0.000061170 14 17 -0.000125372 0.000054329 0.000062223 15 17 0.000047031 -0.000051392 -0.000000167 16 17 0.000126471 0.000053603 0.000060649 17 17 0.000127803 0.000053913 -0.000062841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448028 RMS 0.000130163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000388902 RMS 0.000131592 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.69D-05 DEPred=-6.84D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.4270D+00 1.0351D-01 Trust test= 1.12D+00 RLast= 3.45D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02855 0.02963 0.03107 Eigenvalues --- 0.03285 0.04594 0.04690 0.04690 0.04699 Eigenvalues --- 0.04699 0.04700 0.04704 0.04704 0.06074 Eigenvalues --- 0.06421 0.10134 0.10714 0.11041 0.12847 Eigenvalues --- 0.15454 0.15463 0.15471 0.16650 0.17024 Eigenvalues --- 0.17026 0.17028 0.17060 0.17070 0.17409 Eigenvalues --- 0.18686 0.24319 0.24982 0.24983 0.24994 Eigenvalues --- 0.24995 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25028 1.19547 1.19861 1.20022 1.23842 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: 4 3 RFO step: Lambda=-3.59008632D-06. DIIS coeffs: 1.11709 -0.11709 Iteration 1 RMS(Cart)= 0.00514946 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98418 0.00007 -0.00076 0.00097 0.00021 3.98438 R2 3.98406 0.00013 -0.00071 0.00134 0.00062 3.98469 R3 3.98436 0.00010 -0.00075 0.00113 0.00038 3.98474 R4 3.98435 0.00010 -0.00075 0.00113 0.00038 3.98473 R5 4.68895 -0.00015 -0.00186 -0.00057 -0.00244 4.68651 R6 4.68894 -0.00015 -0.00186 -0.00056 -0.00243 4.68651 R7 2.25338 -0.00010 0.00009 -0.00010 -0.00002 2.25336 R8 2.25290 -0.00017 0.00009 -0.00016 -0.00007 2.25283 R9 2.25303 -0.00013 0.00009 -0.00013 -0.00004 2.25299 R10 2.25303 -0.00013 0.00009 -0.00013 -0.00004 2.25299 R11 4.54199 -0.00002 0.00080 -0.00010 0.00069 4.54268 R12 4.54271 -0.00001 0.00075 -0.00003 0.00072 4.54343 R13 4.54274 -0.00001 0.00075 -0.00004 0.00071 4.54346 R14 4.54199 -0.00002 0.00080 -0.00010 0.00069 4.54268 R15 4.54272 -0.00001 0.00075 -0.00003 0.00073 4.54345 R16 4.54273 -0.00001 0.00075 -0.00004 0.00071 4.54344 A1 1.57027 -0.00010 -0.00018 -0.00161 -0.00180 1.56847 A2 1.57024 -0.00010 -0.00019 -0.00162 -0.00181 1.56843 A3 1.55575 0.00020 0.00025 0.00127 0.00151 1.55726 A4 1.55574 0.00021 0.00025 0.00129 0.00153 1.55727 A5 1.57135 0.00010 0.00019 0.00162 0.00181 1.57316 A6 1.57133 0.00010 0.00018 0.00162 0.00180 1.57313 A7 1.58585 -0.00021 -0.00025 -0.00129 -0.00153 1.58432 A8 1.58584 -0.00020 -0.00025 -0.00127 -0.00152 1.58433 A9 1.57088 0.00000 0.00000 -0.00004 -0.00004 1.57084 A10 1.57090 0.00000 0.00000 -0.00004 -0.00004 1.57086 A11 1.57069 0.00000 0.00000 -0.00001 -0.00001 1.57068 A12 1.57068 0.00000 0.00000 -0.00001 -0.00001 1.57068 A13 2.11381 0.00003 0.00004 -0.00036 -0.00031 2.11350 A14 2.07177 0.00030 0.00028 0.00146 0.00174 2.07351 A15 2.07133 0.00030 0.00029 0.00150 0.00179 2.07311 A16 1.70912 -0.00021 -0.00028 -0.00123 -0.00151 1.70761 A17 1.70908 -0.00021 -0.00028 -0.00123 -0.00151 1.70758 A18 1.70383 -0.00039 -0.00023 -0.00086 -0.00109 1.70274 A19 2.11381 0.00003 0.00004 -0.00036 -0.00032 2.11350 A20 2.07131 0.00030 0.00029 0.00150 0.00179 2.07309 A21 2.07179 0.00030 0.00028 0.00146 0.00174 2.07353 A22 1.70909 -0.00021 -0.00028 -0.00123 -0.00151 1.70758 A23 1.70911 -0.00021 -0.00028 -0.00123 -0.00151 1.70760 A24 1.70383 -0.00039 -0.00023 -0.00086 -0.00109 1.70273 A25 3.14156 0.00000 -0.00001 0.00008 0.00007 3.14163 A26 3.14156 0.00000 -0.00001 0.00007 0.00007 3.14163 A27 3.14165 0.00000 0.00000 -0.00008 -0.00008 3.14157 A28 3.14162 0.00000 -0.00001 -0.00003 -0.00004 3.14158 A29 3.14155 0.00000 0.00001 -0.00004 -0.00003 3.14152 A30 3.14149 0.00000 0.00001 0.00005 0.00006 3.14155 A31 3.13891 0.00008 0.00083 0.00154 0.00237 3.14128 A32 3.14437 -0.00008 -0.00085 -0.00155 -0.00240 3.14197 D1 -3.13935 0.00000 -0.00003 -0.00038 -0.00041 -3.13976 D2 1.03310 -0.00001 0.00007 0.00036 0.00043 1.03353 D3 -1.02912 0.00001 -0.00012 -0.00108 -0.00120 -1.03032 D4 0.00221 0.00000 -0.00003 -0.00039 -0.00042 0.00179 D5 -2.10852 -0.00001 0.00006 0.00036 0.00042 -2.10810 D6 2.11244 0.00001 -0.00013 -0.00108 -0.00121 2.11123 D7 1.57357 0.00010 0.00015 0.00123 0.00138 1.57495 D8 -0.53717 0.00009 0.00025 0.00198 0.00223 -0.53494 D9 -2.59939 0.00011 0.00006 0.00053 0.00059 -2.59880 D10 -1.56912 -0.00010 -0.00022 -0.00201 -0.00222 -1.57134 D11 2.60333 -0.00011 -0.00012 -0.00126 -0.00138 2.60195 D12 0.54111 -0.00009 -0.00031 -0.00270 -0.00301 0.53810 D13 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D14 -2.11732 0.00008 0.00020 0.00123 0.00144 -2.11588 D15 2.11762 -0.00008 -0.00020 -0.00133 -0.00153 2.11609 D16 -2.11809 0.00008 0.00020 0.00133 0.00153 -2.11656 D17 2.04802 0.00016 0.00041 0.00256 0.00298 2.05100 D18 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D19 2.11685 -0.00008 -0.00020 -0.00123 -0.00144 2.11541 D20 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D21 -2.04847 -0.00016 -0.00041 -0.00256 -0.00297 -2.05144 D22 3.13911 0.00000 0.00003 0.00038 0.00041 3.13952 D23 1.02890 -0.00001 0.00012 0.00108 0.00120 1.03010 D24 -1.03332 0.00001 -0.00007 -0.00036 -0.00043 -1.03375 D25 -0.00245 0.00000 0.00003 0.00039 0.00042 -0.00203 D26 -2.11267 -0.00001 0.00013 0.00108 0.00121 -2.11146 D27 2.10830 0.00001 -0.00006 -0.00036 -0.00042 2.10788 D28 -1.57381 -0.00010 -0.00016 -0.00123 -0.00139 -1.57519 D29 2.59916 -0.00011 -0.00006 -0.00053 -0.00059 2.59857 D30 0.53694 -0.00009 -0.00025 -0.00198 -0.00222 0.53472 D31 1.56888 0.00010 0.00021 0.00200 0.00222 1.57110 D32 -0.54134 0.00009 0.00031 0.00270 0.00301 -0.53833 D33 -2.60356 0.00011 0.00012 0.00126 0.00138 -2.60218 Item Value Threshold Converged? Maximum Force 0.000389 0.002500 YES RMS Force 0.000132 0.001667 YES Maximum Displacement 0.019256 0.010000 NO RMS Displacement 0.005146 0.006667 YES Predicted change in Energy=-5.385714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000019 0.050067 -0.000809 2 6 0 -0.000010 -2.058295 0.017812 3 6 0 -0.000012 2.158590 -0.019357 4 6 0 0.000027 0.026543 -2.109311 5 8 0 -0.000052 -3.250677 0.028408 6 8 0 0.000017 0.013528 -3.301470 7 8 0 -0.000051 3.350688 -0.029877 8 6 0 -0.000056 0.063691 2.107777 9 8 0 -0.000092 0.071735 3.299981 10 15 0 2.479750 0.016519 -0.000267 11 15 0 -2.479787 0.016517 -0.000336 12 17 0 -3.749009 2.057975 -0.014013 13 17 0 -3.622397 -1.067744 1.816095 14 17 0 -3.623671 -1.092839 -1.800738 15 17 0 3.748973 2.057974 -0.014407 16 17 0 3.623632 -1.093246 -1.800410 17 17 0 3.622359 -1.067326 1.816420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108445 0.000000 3 C 2.108605 4.217050 0.000000 4 C 2.108633 2.978456 2.985554 0.000000 5 O 3.300873 1.192429 5.409478 3.912801 0.000000 6 O 3.300863 3.912810 3.920913 1.192230 4.662952 7 O 3.300749 5.409194 1.192144 3.920967 6.601622 8 C 2.108630 2.978385 2.985515 4.217251 3.912647 9 O 3.300861 3.912756 3.920838 5.409480 4.662790 10 P 2.479996 3.233325 3.276897 3.255333 4.101806 11 P 2.479995 3.233337 3.276908 3.255358 4.101763 12 Cl 4.252856 5.567736 3.750350 4.751027 6.499097 13 Cl 4.203839 4.163737 5.186501 5.452360 4.591558 14 Cl 4.204382 4.167751 5.184208 3.805184 4.597027 15 Cl 4.252860 5.567727 3.750338 4.750782 6.499138 16 Cl 4.204352 4.167497 5.184340 3.805241 4.596756 17 Cl 4.203869 4.163961 5.186346 5.452449 4.591936 6 7 8 9 10 6 O 0.000000 7 O 4.673324 0.000000 8 C 5.409479 3.920959 0.000000 9 O 6.601708 4.673274 1.192232 0.000000 10 P 4.128805 4.155355 3.255074 4.128474 0.000000 11 P 4.128792 4.155318 3.255062 4.128441 4.959537 12 Cl 5.389093 3.965607 4.746979 5.383501 6.554782 13 Cl 6.362429 6.004294 3.806124 4.076937 6.458405 14 Cl 4.075213 6.000959 5.453864 6.364267 6.459421 15 Cl 5.388804 3.965669 4.747214 5.383847 2.403885 16 Cl 4.075379 6.001201 5.453763 6.364161 2.404280 17 Cl 6.362578 6.004125 3.806045 4.076833 2.404293 11 12 13 14 15 11 P 0.000000 12 Cl 2.403885 0.000000 13 Cl 2.404288 3.624286 0.000000 14 Cl 2.404285 3.624324 3.616920 0.000000 15 Cl 6.554784 7.497981 8.213278 8.214285 0.000000 16 Cl 6.459378 8.214453 8.098438 7.247303 3.624321 17 Cl 6.458445 8.213103 7.244756 8.098731 3.624287 16 17 16 Cl 0.000000 17 Cl 3.616923 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 0.000003 0.042526 -0.000375 2 6 0 0.000011 -2.065913 0.004295 3 6 0 0.000011 2.151126 -0.004972 4 6 0 0.000023 0.032953 -2.108986 5 8 0 -0.000032 -3.258339 0.007002 6 8 0 -0.000002 0.027827 -3.301206 7 8 0 -0.000027 3.343267 -0.007604 8 6 0 -0.000008 0.042198 2.108254 9 8 0 -0.000029 0.042354 3.300486 10 15 0 2.479772 0.008974 -0.000086 11 15 0 -2.479765 0.008974 -0.000093 12 17 0 -3.748986 2.050479 -0.000247 13 17 0 -3.622353 -1.087280 1.809139 14 17 0 -3.623673 -1.088444 -1.807781 15 17 0 3.748996 2.050477 -0.000734 16 17 0 3.623630 -1.088857 -1.807547 17 17 0 3.622403 -1.086868 1.809376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2764791 0.1228836 0.1228102 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.1778272582 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.522126472 A.U. after 12 cycles Convg = 0.3363D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000006276 0.000030707 -0.000003144 2 6 -0.000003804 -0.000142992 0.000000643 3 6 -0.000003525 0.000221793 -0.000000680 4 6 -0.000002602 -0.000001983 -0.000178656 5 8 0.000001697 0.000099543 -0.000001598 6 8 0.000001182 -0.000051247 0.000114903 7 8 0.000001542 -0.000136236 0.000002059 8 6 -0.000001828 -0.000000969 0.000178911 9 8 0.000000723 -0.000054779 -0.000114124 10 15 0.000067798 -0.000017274 0.000002741 11 15 -0.000067204 -0.000017393 0.000001156 12 17 0.000045297 -0.000085036 0.000000205 13 17 -0.000026668 0.000059651 -0.000082936 14 17 -0.000023815 0.000060873 0.000082386 15 17 -0.000045481 -0.000085128 0.000000031 16 17 0.000024214 0.000060573 0.000081799 17 17 0.000026199 0.000059895 -0.000083697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221793 RMS 0.000072449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202162 RMS 0.000076983 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.77D-06 DEPred=-5.39D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.4270D+00 3.7160D-02 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02290 0.02856 0.02964 Eigenvalues --- 0.03267 0.04087 0.04690 0.04690 0.04699 Eigenvalues --- 0.04699 0.04700 0.04704 0.04705 0.05792 Eigenvalues --- 0.06422 0.10135 0.11041 0.11933 0.13288 Eigenvalues --- 0.15434 0.15454 0.15466 0.16032 0.17024 Eigenvalues --- 0.17026 0.17028 0.17053 0.17070 0.17421 Eigenvalues --- 0.17897 0.21807 0.24985 0.24986 0.24995 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25478 1.19547 1.19861 1.20020 1.23197 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: 5 4 3 RFO step: Lambda=-1.52174647D-06. DIIS coeffs: 2.00714 -1.09796 0.09083 Iteration 1 RMS(Cart)= 0.00685593 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98438 0.00004 0.00080 -0.00063 0.00016 3.98455 R2 3.98469 0.00009 0.00118 -0.00037 0.00081 3.98550 R3 3.98474 0.00006 0.00096 -0.00049 0.00047 3.98521 R4 3.98473 0.00006 0.00097 -0.00049 0.00048 3.98521 R5 4.68651 0.00007 -0.00101 0.00074 -0.00027 4.68624 R6 4.68651 0.00007 -0.00100 0.00072 -0.00028 4.68623 R7 2.25336 -0.00010 -0.00008 -0.00001 -0.00009 2.25327 R8 2.25283 -0.00014 -0.00014 -0.00001 -0.00016 2.25267 R9 2.25299 -0.00011 -0.00011 -0.00001 -0.00012 2.25287 R10 2.25299 -0.00011 -0.00011 -0.00001 -0.00012 2.25287 R11 4.54268 -0.00010 0.00008 -0.00057 -0.00049 4.54219 R12 4.54343 -0.00008 0.00014 -0.00044 -0.00029 4.54314 R13 4.54346 -0.00008 0.00014 -0.00043 -0.00030 4.54316 R14 4.54268 -0.00010 0.00008 -0.00057 -0.00049 4.54220 R15 4.54345 -0.00008 0.00015 -0.00043 -0.00028 4.54316 R16 4.54344 -0.00008 0.00013 -0.00044 -0.00031 4.54313 A1 1.56847 -0.00004 -0.00167 -0.00007 -0.00174 1.56674 A2 1.56843 -0.00004 -0.00168 -0.00008 -0.00176 1.56667 A3 1.55726 0.00014 0.00133 0.00078 0.00210 1.55937 A4 1.55727 0.00014 0.00135 0.00073 0.00207 1.55934 A5 1.57316 0.00004 0.00167 0.00008 0.00175 1.57491 A6 1.57313 0.00004 0.00167 0.00007 0.00174 1.57487 A7 1.58432 -0.00014 -0.00135 -0.00073 -0.00207 1.58225 A8 1.58433 -0.00014 -0.00133 -0.00078 -0.00210 1.58223 A9 1.57084 0.00000 -0.00004 0.00001 -0.00002 1.57082 A10 1.57086 0.00000 -0.00003 -0.00002 -0.00005 1.57081 A11 1.57068 0.00000 -0.00001 0.00002 0.00002 1.57070 A12 1.57068 0.00000 -0.00001 -0.00001 -0.00001 1.57067 A13 2.11350 -0.00005 -0.00035 -0.00073 -0.00107 2.11243 A14 2.07351 0.00015 0.00153 0.00042 0.00195 2.07546 A15 2.07311 0.00016 0.00158 0.00048 0.00205 2.07517 A16 1.70761 -0.00006 -0.00131 -0.00010 -0.00140 1.70620 A17 1.70758 -0.00007 -0.00130 -0.00009 -0.00139 1.70619 A18 1.70274 -0.00020 -0.00093 0.00000 -0.00094 1.70180 A19 2.11350 -0.00005 -0.00035 -0.00073 -0.00107 2.11243 A20 2.07309 0.00016 0.00158 0.00048 0.00205 2.07514 A21 2.07353 0.00015 0.00153 0.00043 0.00195 2.07549 A22 1.70758 -0.00007 -0.00130 -0.00010 -0.00140 1.70618 A23 1.70760 -0.00006 -0.00130 -0.00010 -0.00140 1.70620 A24 1.70273 -0.00020 -0.00093 0.00000 -0.00094 1.70180 A25 3.14163 0.00000 0.00008 -0.00023 -0.00015 3.14148 A26 3.14163 0.00000 0.00007 -0.00021 -0.00014 3.14149 A27 3.14157 0.00000 -0.00008 0.00011 0.00003 3.14160 A28 3.14158 0.00000 -0.00003 0.00002 -0.00001 3.14157 A29 3.14152 0.00000 -0.00004 0.00005 0.00001 3.14153 A30 3.14155 0.00000 0.00006 -0.00002 0.00003 3.14159 A31 3.14128 0.00009 0.00174 0.00304 0.00479 3.14606 A32 3.14197 -0.00009 -0.00176 -0.00307 -0.00482 3.13715 D1 -3.13976 0.00000 -0.00039 -0.00021 -0.00061 -3.14037 D2 1.03353 -0.00001 0.00038 0.00024 0.00062 1.03414 D3 -1.03032 0.00001 -0.00111 -0.00059 -0.00170 -1.03203 D4 0.00179 0.00000 -0.00040 -0.00023 -0.00062 0.00117 D5 -2.10810 -0.00001 0.00038 0.00022 0.00060 -2.10750 D6 2.11123 0.00001 -0.00112 -0.00060 -0.00172 2.10951 D7 1.57495 0.00004 0.00127 -0.00014 0.00113 1.57608 D8 -0.53494 0.00003 0.00205 0.00030 0.00235 -0.53259 D9 -2.59880 0.00005 0.00055 -0.00052 0.00003 -2.59876 D10 -1.57134 -0.00004 -0.00207 -0.00029 -0.00236 -1.57370 D11 2.60195 -0.00005 -0.00129 0.00015 -0.00114 2.60081 D12 0.53810 -0.00004 -0.00279 -0.00067 -0.00346 0.53464 D13 -0.00024 0.00000 0.00000 0.00000 -0.00001 -0.00025 D14 -2.11588 0.00005 0.00129 0.00071 0.00201 -2.11387 D15 2.11609 -0.00006 -0.00139 -0.00080 -0.00219 2.11390 D16 -2.11656 0.00006 0.00139 0.00079 0.00218 -2.11437 D17 2.05100 0.00011 0.00268 0.00151 0.00420 2.05519 D18 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D19 2.11541 -0.00005 -0.00129 -0.00071 -0.00201 2.11340 D20 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D21 -2.05144 -0.00011 -0.00268 -0.00151 -0.00419 -2.05563 D22 3.13952 0.00000 0.00039 0.00021 0.00060 3.14012 D23 1.03010 -0.00001 0.00112 0.00059 0.00171 1.03181 D24 -1.03375 0.00001 -0.00038 -0.00024 -0.00061 -1.03436 D25 -0.00203 0.00000 0.00040 0.00022 0.00062 -0.00142 D26 -2.11146 -0.00001 0.00112 0.00061 0.00173 -2.10973 D27 2.10788 0.00001 -0.00037 -0.00022 -0.00059 2.10728 D28 -1.57519 -0.00004 -0.00128 0.00014 -0.00114 -1.57633 D29 2.59857 -0.00005 -0.00055 0.00053 -0.00003 2.59855 D30 0.53472 -0.00003 -0.00205 -0.00030 -0.00235 0.53237 D31 1.57110 0.00004 0.00207 0.00029 0.00236 1.57345 D32 -0.53833 0.00004 0.00279 0.00067 0.00347 -0.53486 D33 -2.60218 0.00005 0.00130 -0.00015 0.00114 -2.60103 Item Value Threshold Converged? Maximum Force 0.000202 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.025207 0.010000 NO RMS Displacement 0.006846 0.006667 NO Predicted change in Energy=-3.173841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000029 0.047434 -0.000737 2 6 0 -0.000057 -2.061019 0.017550 3 6 0 -0.000057 2.156390 -0.018914 4 6 0 -0.000010 0.020582 -2.109449 5 8 0 0.000059 -3.253354 0.027949 6 8 0 0.000056 0.001343 -3.301462 7 8 0 0.000048 3.348406 -0.029191 8 6 0 -0.000090 0.057016 2.108122 9 8 0 -0.000099 0.058396 3.300290 10 15 0 2.479661 0.019059 -0.000298 11 15 0 -2.479715 0.019059 -0.000367 12 17 0 -3.742349 2.064287 -0.015013 13 17 0 -3.628954 -1.058779 1.815506 14 17 0 -3.629901 -1.085313 -1.799599 15 17 0 3.742294 2.064284 -0.015421 16 17 0 3.629846 -1.085723 -1.799282 17 17 0 3.628898 -1.058366 1.815817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108532 0.000000 3 C 2.109035 4.217567 0.000000 4 C 2.108883 2.976102 2.988648 0.000000 5 O 3.300913 1.192381 5.409948 3.909876 0.000000 6 O 3.301047 3.907579 3.926748 1.192168 4.655967 7 O 3.301095 5.409627 1.192060 3.924524 6.602008 8 C 2.108881 2.975998 2.988588 4.217729 3.909690 9 O 3.301046 3.907468 3.926665 5.409872 4.655739 10 P 2.479852 3.236672 3.273764 3.255348 4.105839 11 P 2.479848 3.236626 3.273719 3.255329 4.105943 12 Cl 4.251219 5.569916 3.743428 4.750631 6.502675 13 Cl 4.206132 4.172053 5.183754 5.453396 4.602311 14 Cl 4.206542 4.174901 5.182206 3.807246 4.606186 15 Cl 4.251222 5.569956 3.743486 4.750423 6.502575 16 Cl 4.206519 4.174719 5.182393 3.807357 4.605730 17 Cl 4.206159 4.172337 5.183648 5.453514 4.602490 6 7 8 9 10 6 O 0.000000 7 O 4.680875 0.000000 8 C 5.409871 3.924456 0.000000 9 O 6.601999 4.680771 1.192169 0.000000 10 P 4.128733 4.151369 3.255156 4.128515 0.000000 11 P 4.128778 4.151458 3.255104 4.128484 4.959375 12 Cl 5.390927 3.956602 4.747772 5.386954 6.549548 13 Cl 6.362149 5.999654 3.807792 4.076918 6.463286 14 Cl 4.075905 5.997394 5.454423 6.363365 6.464044 15 Cl 5.390560 3.956459 4.748052 5.387303 2.403626 16 Cl 4.075982 5.997512 5.454365 6.363265 2.404124 17 Cl 6.362234 5.999354 3.807765 4.076817 2.404135 11 12 13 14 15 11 P 0.000000 12 Cl 2.403626 0.000000 13 Cl 2.404138 3.621768 0.000000 14 Cl 2.404123 3.621792 3.615203 0.000000 15 Cl 6.549547 7.484644 8.212254 8.212949 0.000000 16 Cl 6.464006 8.213126 8.109106 7.259747 3.621788 17 Cl 6.463321 8.212076 7.257852 8.109385 3.621772 16 17 16 Cl 0.000000 17 Cl 3.615203 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 0.000005 0.038190 0.000236 2 6 0 0.000032 -2.070341 -0.000538 3 6 0 0.000033 2.147225 0.000896 4 6 0 0.000005 0.028853 2.109099 5 8 0 -0.000085 -3.262722 -0.001034 6 8 0 -0.000051 0.019515 3.301230 7 8 0 -0.000071 3.339285 0.001273 8 6 0 0.000046 0.030257 -2.108630 9 8 0 0.000044 0.021735 -3.300768 10 15 0 -2.479685 0.009814 0.000056 11 15 0 2.479690 0.009813 0.000079 12 17 0 3.742325 2.055091 -0.002274 13 17 0 3.628913 -1.083070 -1.806790 14 17 0 3.629893 -1.079578 1.808411 15 17 0 -3.742318 2.055094 -0.001797 16 17 0 -3.629854 -1.079988 1.808164 17 17 0 -3.628939 -1.082658 -1.807038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766398 0.1228066 0.1227424 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.1026181114 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -617.522130358 A.U. after 18 cycles Convg = 0.5197D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000015887 0.000085123 -0.000000937 2 6 0.000010938 0.000033843 -0.000001159 3 6 0.000010136 0.000008936 -0.000001331 4 6 0.000005410 -0.000050011 0.000014760 5 8 -0.000004778 -0.000018688 -0.000000138 6 8 -0.000002153 0.000012323 -0.000011068 7 8 -0.000004322 -0.000002667 0.000000607 8 6 0.000003965 -0.000049559 -0.000013942 9 8 -0.000001267 0.000011624 0.000011013 10 15 0.000176500 -0.000026728 0.000001901 11 15 -0.000179249 -0.000026427 0.000002409 12 17 0.000062371 -0.000016018 0.000000404 13 17 0.000021655 0.000013748 -0.000018297 14 17 0.000022905 0.000013222 0.000016642 15 17 -0.000061938 -0.000015783 0.000000401 16 17 -0.000022890 0.000013389 0.000016676 17 17 -0.000021396 0.000013673 -0.000017941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179249 RMS 0.000042508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112789 RMS 0.000030391 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.89D-06 DEPred=-3.17D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.4270D+00 4.4985D-02 Trust test= 1.22D+00 RLast= 1.50D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.01906 0.02862 0.02969 Eigenvalues --- 0.03245 0.04251 0.04690 0.04693 0.04699 Eigenvalues --- 0.04699 0.04701 0.04704 0.04711 0.05659 Eigenvalues --- 0.06422 0.10136 0.11041 0.11941 0.12829 Eigenvalues --- 0.14758 0.15454 0.15464 0.15596 0.16815 Eigenvalues --- 0.17024 0.17026 0.17028 0.17070 0.17077 Eigenvalues --- 0.17451 0.22133 0.24989 0.24991 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25004 Eigenvalues --- 0.26824 1.19546 1.19861 1.20018 1.22853 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 4 3 RFO step: Lambda=-1.93892465D-07. DIIS coeffs: 1.12740 -0.09238 -0.06425 0.02923 Iteration 1 RMS(Cart)= 0.00170095 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98455 -0.00002 0.00022 -0.00036 -0.00015 3.98440 R2 3.98550 0.00001 0.00030 -0.00021 0.00009 3.98559 R3 3.98521 0.00000 0.00026 -0.00028 -0.00002 3.98519 R4 3.98521 0.00000 0.00026 -0.00028 -0.00002 3.98519 R5 4.68624 0.00007 0.00034 0.00018 0.00052 4.68676 R6 4.68623 0.00007 0.00034 0.00020 0.00054 4.68677 R7 2.25327 0.00002 -0.00003 0.00004 0.00001 2.25328 R8 2.25267 0.00000 -0.00005 0.00003 -0.00002 2.25265 R9 2.25287 0.00001 -0.00004 0.00004 0.00000 2.25287 R10 2.25287 0.00001 -0.00004 0.00004 0.00000 2.25287 R11 4.54219 -0.00005 -0.00024 -0.00017 -0.00040 4.54179 R12 4.54314 -0.00003 -0.00020 -0.00008 -0.00028 4.54286 R13 4.54316 -0.00003 -0.00020 -0.00008 -0.00028 4.54288 R14 4.54220 -0.00005 -0.00024 -0.00017 -0.00041 4.54179 R15 4.54316 -0.00003 -0.00020 -0.00008 -0.00028 4.54288 R16 4.54313 -0.00003 -0.00020 -0.00008 -0.00028 4.54286 A1 1.56674 -0.00002 -0.00024 -0.00027 -0.00050 1.56623 A2 1.56667 -0.00001 -0.00024 -0.00025 -0.00049 1.56618 A3 1.55937 0.00002 0.00026 0.00020 0.00046 1.55982 A4 1.55934 0.00004 0.00026 0.00026 0.00052 1.55986 A5 1.57491 0.00002 0.00024 0.00025 0.00049 1.57540 A6 1.57487 0.00002 0.00024 0.00027 0.00050 1.57538 A7 1.58225 -0.00004 -0.00026 -0.00026 -0.00052 1.58174 A8 1.58223 -0.00002 -0.00026 -0.00020 -0.00046 1.58177 A9 1.57082 0.00000 0.00000 -0.00002 -0.00003 1.57079 A10 1.57081 0.00000 -0.00001 0.00001 0.00001 1.57082 A11 1.57070 0.00000 0.00000 -0.00002 -0.00001 1.57069 A12 1.57067 0.00000 0.00000 0.00002 0.00002 1.57069 A13 2.11243 -0.00011 -0.00016 -0.00061 -0.00077 2.11165 A14 2.07546 0.00000 0.00024 0.00009 0.00032 2.07579 A15 2.07517 0.00001 0.00025 0.00012 0.00037 2.07554 A16 1.70620 0.00007 -0.00016 0.00018 0.00001 1.70621 A17 1.70619 0.00007 -0.00016 0.00017 0.00001 1.70619 A18 1.70180 0.00000 -0.00010 0.00020 0.00010 1.70190 A19 2.11243 -0.00011 -0.00016 -0.00062 -0.00077 2.11165 A20 2.07514 0.00001 0.00025 0.00012 0.00037 2.07551 A21 2.07549 0.00000 0.00024 0.00009 0.00032 2.07581 A22 1.70618 0.00007 -0.00016 0.00017 0.00001 1.70619 A23 1.70620 0.00007 -0.00016 0.00018 0.00002 1.70622 A24 1.70180 0.00000 -0.00010 0.00020 0.00010 1.70190 A25 3.14148 0.00001 -0.00002 0.00025 0.00024 3.14172 A26 3.14149 0.00001 -0.00001 0.00023 0.00021 3.14171 A27 3.14160 0.00000 0.00000 -0.00010 -0.00010 3.14149 A28 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14151 A29 3.14153 0.00000 0.00000 0.00001 0.00001 3.14153 A30 3.14159 0.00000 0.00000 0.00002 0.00002 3.14161 A31 3.14606 -0.00002 0.00049 -0.00038 0.00011 3.14617 A32 3.13715 0.00002 -0.00049 0.00035 -0.00014 3.13701 D1 -3.14037 0.00000 -0.00008 -0.00001 -0.00009 -3.14046 D2 1.03414 0.00000 0.00008 0.00025 0.00032 1.03447 D3 -1.03203 0.00000 -0.00023 -0.00024 -0.00047 -1.03250 D4 0.00117 0.00000 -0.00009 0.00001 -0.00008 0.00109 D5 -2.10750 0.00000 0.00008 0.00026 0.00034 -2.10717 D6 2.10951 0.00000 -0.00023 -0.00023 -0.00046 2.10905 D7 1.57608 0.00002 0.00015 0.00026 0.00041 1.57649 D8 -0.53259 0.00002 0.00032 0.00051 0.00083 -0.53176 D9 -2.59876 0.00001 0.00001 0.00003 0.00004 -2.59873 D10 -1.57370 -0.00002 -0.00033 -0.00026 -0.00058 -1.57429 D11 2.60081 -0.00001 -0.00016 -0.00001 -0.00017 2.60064 D12 0.53464 -0.00002 -0.00047 -0.00049 -0.00096 0.53368 D13 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D14 -2.11387 0.00001 0.00026 0.00033 0.00059 -2.11328 D15 2.11390 -0.00002 -0.00028 -0.00036 -0.00064 2.11326 D16 -2.11437 0.00002 0.00028 0.00036 0.00064 -2.11373 D17 2.05519 0.00003 0.00054 0.00070 0.00123 2.05643 D18 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D19 2.11340 -0.00001 -0.00026 -0.00033 -0.00059 2.11281 D20 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D21 -2.05563 -0.00003 -0.00054 -0.00070 -0.00123 -2.05687 D22 3.14012 0.00000 0.00008 0.00001 0.00009 3.14021 D23 1.03181 0.00000 0.00023 0.00024 0.00047 1.03228 D24 -1.03436 0.00000 -0.00008 -0.00025 -0.00032 -1.03469 D25 -0.00142 0.00000 0.00009 -0.00001 0.00008 -0.00134 D26 -2.10973 0.00000 0.00023 0.00023 0.00046 -2.10927 D27 2.10728 0.00000 -0.00008 -0.00026 -0.00033 2.10695 D28 -1.57633 -0.00002 -0.00015 -0.00026 -0.00041 -1.57674 D29 2.59855 -0.00001 -0.00001 -0.00003 -0.00004 2.59851 D30 0.53237 -0.00002 -0.00032 -0.00051 -0.00083 0.53154 D31 1.57345 0.00002 0.00032 0.00026 0.00058 1.57404 D32 -0.53486 0.00002 0.00047 0.00049 0.00096 -0.53390 D33 -2.60103 0.00001 0.00016 0.00001 0.00017 -2.60086 Item Value Threshold Converged? Maximum Force 0.000113 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.004939 0.010000 YES RMS Displacement 0.001700 0.006667 YES Predicted change in Energy=-3.129923D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1085 -DE/DX = 0.0 ! ! R2 R(1,3) 2.109 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1089 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1089 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4799 -DE/DX = 0.0001 ! ! R6 R(1,11) 2.4798 -DE/DX = 0.0001 ! ! R7 R(2,5) 1.1924 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1921 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1922 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1922 -DE/DX = 0.0 ! ! R11 R(10,15) 2.4036 -DE/DX = 0.0 ! ! R12 R(10,16) 2.4041 -DE/DX = 0.0 ! ! R13 R(10,17) 2.4041 -DE/DX = 0.0 ! ! R14 R(11,12) 2.4036 -DE/DX = 0.0 ! ! R15 R(11,13) 2.4041 -DE/DX = 0.0 ! ! R16 R(11,14) 2.4041 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.7674 -DE/DX = 0.0 ! ! A2 A(2,1,8) 89.7634 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.3451 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.3436 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.2357 -DE/DX = 0.0 ! ! A6 A(3,1,8) 90.2335 -DE/DX = 0.0 ! ! A7 A(3,1,10) 90.6564 -DE/DX = 0.0 ! ! A8 A(3,1,11) 90.6549 -DE/DX = 0.0 ! ! A9 A(4,1,10) 90.0013 -DE/DX = 0.0 ! ! A10 A(4,1,11) 90.0007 -DE/DX = 0.0 ! ! A11 A(8,1,10) 89.9945 -DE/DX = 0.0 ! ! A12 A(8,1,11) 89.9928 -DE/DX = 0.0 ! ! A13 A(1,10,15) 121.033 -DE/DX = -0.0001 ! ! A14 A(1,10,16) 118.9153 -DE/DX = 0.0 ! ! A15 A(1,10,17) 118.8982 -DE/DX = 0.0 ! ! A16 A(15,10,16) 97.7581 -DE/DX = 0.0001 ! ! A17 A(15,10,17) 97.7572 -DE/DX = 0.0001 ! ! A18 A(16,10,17) 97.5059 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.0331 -DE/DX = -0.0001 ! ! A20 A(1,11,13) 118.897 -DE/DX = 0.0 ! ! A21 A(1,11,14) 118.9166 -DE/DX = 0.0 ! ! A22 A(12,11,13) 97.7569 -DE/DX = 0.0001 ! ! A23 A(12,11,14) 97.7583 -DE/DX = 0.0001 ! ! A24 A(13,11,14) 97.5058 -DE/DX = 0.0 ! ! A25 L(1,2,5,10,-1) 179.9936 -DE/DX = 0.0 ! ! A26 L(1,3,7,10,-1) 179.9942 -DE/DX = 0.0 ! ! A27 L(1,4,6,11,-1) 180.0002 -DE/DX = 0.0 ! ! A28 L(1,8,9,11,-1) 179.9988 -DE/DX = 0.0 ! ! A29 L(1,2,5,10,-2) 179.9964 -DE/DX = 0.0 ! ! A30 L(1,3,7,10,-2) 179.9998 -DE/DX = 0.0 ! ! A31 L(1,4,6,11,-2) 180.2561 -DE/DX = 0.0 ! ! A32 L(1,8,9,11,-2) 179.7453 -DE/DX = 0.0 ! ! D1 D(2,1,10,15) -179.93 -DE/DX = 0.0 ! ! D2 D(2,1,10,16) 59.2521 -DE/DX = 0.0 ! ! D3 D(2,1,10,17) -59.1309 -DE/DX = 0.0 ! ! D4 D(3,1,10,15) 0.0669 -DE/DX = 0.0 ! ! D5 D(3,1,10,16) -120.751 -DE/DX = 0.0 ! ! D6 D(3,1,10,17) 120.866 -DE/DX = 0.0 ! ! D7 D(4,1,10,15) 90.3027 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -30.5152 -DE/DX = 0.0 ! ! D9 D(4,1,10,17) -148.8983 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) -90.1665 -DE/DX = 0.0 ! ! D11 D(8,1,10,16) 149.0156 -DE/DX = 0.0 ! ! D12 D(8,1,10,17) 30.6325 -DE/DX = 0.0 ! ! D13 D(15,10,11,12) -0.0143 -DE/DX = 0.0 ! ! D14 D(15,10,11,13) -121.1158 -DE/DX = 0.0 ! ! D15 D(15,10,11,14) 121.1178 -DE/DX = 0.0 ! ! D16 D(16,10,11,12) -121.1447 -DE/DX = 0.0 ! ! D17 D(16,10,11,13) 117.7539 -DE/DX = 0.0 ! ! D18 D(16,10,11,14) -0.0126 -DE/DX = 0.0 ! ! D19 D(17,10,11,12) 121.0889 -DE/DX = 0.0 ! ! D20 D(17,10,11,13) -0.0125 -DE/DX = 0.0 ! ! D21 D(17,10,11,14) -117.779 -DE/DX = 0.0 ! ! D22 D(2,1,11,12) 179.9157 -DE/DX = 0.0 ! ! D23 D(2,1,11,13) 59.1183 -DE/DX = 0.0 ! ! D24 D(2,1,11,14) -59.2647 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) -0.0812 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) -120.8786 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) 120.7384 -DE/DX = 0.0 ! ! D28 D(4,1,11,12) -90.3169 -DE/DX = 0.0 ! ! D29 D(4,1,11,13) 148.8857 -DE/DX = 0.0 ! ! D30 D(4,1,11,14) 30.5026 -DE/DX = 0.0 ! ! D31 D(8,1,11,12) 90.1523 -DE/DX = 0.0 ! ! D32 D(8,1,11,13) -30.6452 -DE/DX = 0.0 ! ! D33 D(8,1,11,14) -149.0282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000029 0.047434 -0.000737 2 6 0 -0.000057 -2.061019 0.017550 3 6 0 -0.000057 2.156390 -0.018914 4 6 0 -0.000010 0.020582 -2.109449 5 8 0 0.000059 -3.253354 0.027949 6 8 0 0.000056 0.001343 -3.301462 7 8 0 0.000048 3.348406 -0.029191 8 6 0 -0.000090 0.057016 2.108122 9 8 0 -0.000099 0.058396 3.300290 10 15 0 2.479661 0.019059 -0.000298 11 15 0 -2.479715 0.019059 -0.000367 12 17 0 -3.742349 2.064287 -0.015013 13 17 0 -3.628954 -1.058779 1.815506 14 17 0 -3.629901 -1.085313 -1.799599 15 17 0 3.742294 2.064284 -0.015421 16 17 0 3.629846 -1.085723 -1.799282 17 17 0 3.628898 -1.058366 1.815817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108532 0.000000 3 C 2.109035 4.217567 0.000000 4 C 2.108883 2.976102 2.988648 0.000000 5 O 3.300913 1.192381 5.409948 3.909876 0.000000 6 O 3.301047 3.907579 3.926748 1.192168 4.655967 7 O 3.301095 5.409627 1.192060 3.924524 6.602008 8 C 2.108881 2.975998 2.988588 4.217729 3.909690 9 O 3.301046 3.907468 3.926665 5.409872 4.655739 10 P 2.479852 3.236672 3.273764 3.255348 4.105839 11 P 2.479848 3.236626 3.273719 3.255329 4.105943 12 Cl 4.251219 5.569916 3.743428 4.750631 6.502675 13 Cl 4.206132 4.172053 5.183754 5.453396 4.602311 14 Cl 4.206542 4.174901 5.182206 3.807246 4.606186 15 Cl 4.251222 5.569956 3.743486 4.750423 6.502575 16 Cl 4.206519 4.174719 5.182393 3.807357 4.605730 17 Cl 4.206159 4.172337 5.183648 5.453514 4.602490 6 7 8 9 10 6 O 0.000000 7 O 4.680875 0.000000 8 C 5.409871 3.924456 0.000000 9 O 6.601999 4.680771 1.192169 0.000000 10 P 4.128733 4.151369 3.255156 4.128515 0.000000 11 P 4.128778 4.151458 3.255104 4.128484 4.959375 12 Cl 5.390927 3.956602 4.747772 5.386954 6.549548 13 Cl 6.362149 5.999654 3.807792 4.076918 6.463286 14 Cl 4.075905 5.997394 5.454423 6.363365 6.464044 15 Cl 5.390560 3.956459 4.748052 5.387303 2.403626 16 Cl 4.075982 5.997512 5.454365 6.363265 2.404124 17 Cl 6.362234 5.999354 3.807765 4.076817 2.404135 11 12 13 14 15 11 P 0.000000 12 Cl 2.403626 0.000000 13 Cl 2.404138 3.621768 0.000000 14 Cl 2.404123 3.621792 3.615203 0.000000 15 Cl 6.549547 7.484644 8.212254 8.212949 0.000000 16 Cl 6.464006 8.213126 8.109106 7.259747 3.621788 17 Cl 6.463321 8.212076 7.257852 8.109385 3.621772 16 17 16 Cl 0.000000 17 Cl 3.615203 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 0.000005 0.038190 0.000236 2 6 0 0.000032 -2.070341 -0.000538 3 6 0 0.000033 2.147225 0.000896 4 6 0 0.000005 0.028853 2.109099 5 8 0 -0.000085 -3.262722 -0.001034 6 8 0 -0.000051 0.019515 3.301230 7 8 0 -0.000071 3.339285 0.001273 8 6 0 0.000046 0.030257 -2.108630 9 8 0 0.000044 0.021735 -3.300768 10 15 0 -2.479685 0.009814 0.000056 11 15 0 2.479690 0.009813 0.000079 12 17 0 3.742325 2.055091 -0.002274 13 17 0 3.628913 -1.083070 -1.806790 14 17 0 3.629893 -1.079578 1.808411 15 17 0 -3.742318 2.055094 -0.001797 16 17 0 -3.629854 -1.079988 1.808164 17 17 0 -3.628939 -1.082658 -1.807038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766398 0.1228066 0.1227424 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15002 -19.14938 -19.14935 -19.14882 -10.19165 Alpha occ. eigenvalues -- -10.19137 -10.19119 -10.19080 -2.49447 -1.53366 Alpha occ. eigenvalues -- -1.51854 -1.51847 -1.16617 -1.16591 -1.16580 Alpha occ. eigenvalues -- -1.16576 -0.84382 -0.84377 -0.80845 -0.80837 Alpha occ. eigenvalues -- -0.80809 -0.80801 -0.67063 -0.66092 -0.59289 Alpha occ. eigenvalues -- -0.57664 -0.56429 -0.56415 -0.47225 -0.46788 Alpha occ. eigenvalues -- -0.46329 -0.46320 -0.46070 -0.45750 -0.45735 Alpha occ. eigenvalues -- -0.45713 -0.44985 -0.44440 -0.43212 -0.42769 Alpha occ. eigenvalues -- -0.42749 -0.42027 -0.41989 -0.40433 -0.40100 Alpha occ. eigenvalues -- -0.40082 -0.34179 -0.34176 -0.34172 -0.34164 Alpha occ. eigenvalues -- -0.33594 -0.32894 -0.32825 -0.32806 -0.32798 Alpha occ. eigenvalues -- -0.32785 -0.32472 -0.32472 -0.26789 -0.26762 Alpha occ. eigenvalues -- -0.25519 Alpha virt. eigenvalues -- -0.17959 -0.16111 -0.15130 -0.15094 -0.11038 Alpha virt. eigenvalues -- -0.10980 -0.05051 -0.05033 -0.04527 -0.03311 Alpha virt. eigenvalues -- -0.00905 0.01089 0.01105 0.03027 0.03252 Alpha virt. eigenvalues -- 0.05636 0.11449 0.11501 0.30689 0.35230 Alpha virt. eigenvalues -- 0.52666 0.53069 0.53084 0.57852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.048380 0.263500 0.264969 0.264220 -0.010648 -0.010844 2 C 0.263500 4.980785 -0.000451 -0.000643 0.516637 -0.000068 3 C 0.264969 -0.000451 4.977803 -0.000764 0.000000 -0.000063 4 C 0.264220 -0.000643 -0.000764 4.979324 -0.000068 0.517140 5 O -0.010648 0.516637 0.000000 -0.000068 7.526366 0.000000 6 O -0.010844 -0.000068 -0.000063 0.517140 0.000000 7.524700 7 O -0.010999 0.000000 0.517385 -0.000063 0.000000 0.000000 8 C 0.264210 -0.000643 -0.000764 -0.000452 -0.000068 0.000000 9 O -0.010842 -0.000068 -0.000063 0.000000 0.000000 0.000000 10 P 0.101436 0.001900 0.001136 0.001415 -0.000720 -0.000679 11 P 0.101425 0.001898 0.001135 0.001414 -0.000719 -0.000679 12 Cl -0.016860 0.000007 -0.001358 -0.000028 0.000000 0.000000 13 Cl -0.017368 -0.000381 0.000008 0.000008 0.000013 0.000000 14 Cl -0.017362 -0.000377 0.000008 -0.001131 0.000013 0.000040 15 Cl -0.016861 0.000007 -0.001358 -0.000028 0.000000 0.000000 16 Cl -0.017363 -0.000378 0.000008 -0.001130 0.000013 0.000040 17 Cl -0.017368 -0.000380 0.000008 0.000008 0.000013 0.000000 7 8 9 10 11 12 1 Mo -0.010999 0.264210 -0.010842 0.101436 0.101425 -0.016860 2 C 0.000000 -0.000643 -0.000068 0.001900 0.001898 0.000007 3 C 0.517385 -0.000764 -0.000063 0.001136 0.001135 -0.001358 4 C -0.000063 -0.000452 0.000000 0.001415 0.001414 -0.000028 5 O 0.000000 -0.000068 0.000000 -0.000720 -0.000719 0.000000 6 O 0.000000 0.000000 0.000000 -0.000679 -0.000679 0.000000 7 O 7.523581 -0.000063 0.000000 -0.000642 -0.000642 0.000039 8 C -0.000063 4.979340 0.517138 0.001418 0.001418 -0.000029 9 O 0.000000 0.517138 7.524705 -0.000680 -0.000680 0.000000 10 P -0.000642 0.001418 -0.000680 4.179116 -0.003378 0.000009 11 P -0.000642 0.001418 -0.000680 -0.003378 4.179123 0.151170 12 Cl 0.000039 -0.000029 0.000000 0.000009 0.151170 7.098963 13 Cl 0.000000 -0.001129 0.000040 0.000012 0.151210 -0.015382 14 Cl 0.000000 0.000008 0.000000 0.000012 0.151213 -0.015382 15 Cl 0.000039 -0.000029 0.000000 0.151169 0.000009 0.000000 16 Cl 0.000000 0.000008 0.000000 0.151212 0.000012 0.000000 17 Cl 0.000000 -0.001129 0.000040 0.151211 0.000012 0.000000 13 14 15 16 17 1 Mo -0.017368 -0.017362 -0.016861 -0.017363 -0.017368 2 C -0.000381 -0.000377 0.000007 -0.000378 -0.000380 3 C 0.000008 0.000008 -0.001358 0.000008 0.000008 4 C 0.000008 -0.001131 -0.000028 -0.001130 0.000008 5 O 0.000013 0.000013 0.000000 0.000013 0.000013 6 O 0.000000 0.000040 0.000000 0.000040 0.000000 7 O 0.000000 0.000000 0.000039 0.000000 0.000000 8 C -0.001129 0.000008 -0.000029 0.000008 -0.001129 9 O 0.000040 0.000000 0.000000 0.000000 0.000040 10 P 0.000012 0.000012 0.151169 0.151212 0.151211 11 P 0.151210 0.151213 0.000009 0.000012 0.000012 12 Cl -0.015382 -0.015382 0.000000 0.000000 0.000000 13 Cl 7.101555 -0.015550 0.000000 0.000000 0.000000 14 Cl -0.015550 7.101523 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.098965 -0.015382 -0.015382 16 Cl 0.000000 0.000000 -0.015382 7.101526 -0.015550 17 Cl 0.000000 0.000000 -0.015382 -0.015550 7.101554 Mulliken atomic charges: 1 1 Mo -0.161623 2 C 0.238656 3 C 0.242360 4 C 0.240777 5 O -0.030831 6 O -0.029589 7 O -0.028635 8 C 0.240763 9 O -0.029593 10 P 0.266054 11 P 0.266060 12 Cl -0.201149 13 Cl -0.203037 14 Cl -0.203014 15 Cl -0.201149 16 Cl -0.203016 17 Cl -0.203035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161623 2 C 0.238656 3 C 0.242360 4 C 0.240777 5 O -0.030831 6 O -0.029589 7 O -0.028635 8 C 0.240763 9 O -0.029593 10 P 0.266054 11 P 0.266060 12 Cl -0.201149 13 Cl -0.203037 14 Cl -0.203014 15 Cl -0.201149 16 Cl -0.203016 17 Cl -0.203035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4911.5771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3229 Z= 0.0019 Tot= 0.3229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.2758 YY= -161.8423 ZZ= -161.8812 XY= 0.0000 XZ= 0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9427 YY= 14.4908 ZZ= 14.4519 XY= 0.0000 XZ= 0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -2.9536 ZZZ= 0.0003 XYY= 0.0014 XXY= 1.1305 XXZ= 0.0080 XZZ= 0.0005 YZZ= 6.4070 YYZ= 0.0193 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7724.2978 YYYY= -2011.7322 ZZZZ= -2007.5328 XXXY= 0.0006 XXXZ= -0.0014 YYYX= 0.0004 YYYZ= -0.0140 ZZZX= -0.0043 ZZZY= 0.0136 XXYY= -1588.1207 XXZZ= -1587.1618 YYZZ= -657.8193 XXYZ= -0.0007 YYXZ= 0.0033 ZZXY= 0.0000 N-N= 9.641026181114D+02 E-N=-3.313359776282D+03 KE= 4.993801941824D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-2\FOpt\RB3LYP\LANL2MB\C4Cl6Mo1O4P2\CSY07\08-Feb-2010 \0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\Mo(CO)4(PCl3)2 trans opt 1\\0,1\Mo,-0.0000291876,0.0474337184,-0.0007372141\C,-0.0000573709 ,-2.0610188466,0.0175495788\C,-0.0000566488,2.1563902002,-0.0189140377 \C,-0.0000102617,0.0205815433,-2.1094492822\O,0.0000593583,-3.25335441 37,0.0279488892\O,0.0000564127,0.001342711,-3.3014620738\O,0.000047709 7,3.3484058633,-0.0291914975\C,-0.0000902575,0.0570159807,2.1081223313 \O,-0.0000987493,0.0583958108,3.300290177\P,2.4796607021,0.0190593553, -0.0002982796\P,-2.4797147229,0.0190588836,-0.0003667217\Cl,-3.7423493 677,2.0642870794,-0.0150128924\Cl,-3.6289544428,-1.0587789636,1.815506 2361\Cl,-3.6299011878,-1.085313467,-1.7995994071\Cl,3.742294336,2.0642 839093,-0.0154206887\Cl,3.6298459311,-1.0857229734,-1.7992822402\Cl,3. 6288977469,-1.0583663911,1.8158171226\\Version=EM64L-GDVRevH.01\State= 1-A\HF=-617.5221304\RMSD=5.197e-09\RMSF=4.251e-05\Dipole=-0.0000902,0. 1270267,-0.0018093\Quadrupole=-21.5181775,10.7735288,10.7446486,-0.000 0008,-0.0002421,0.0000667\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ The archive entry for this job was punched. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 5 minutes 10.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Mon Feb 8 18:43:11 2010.