Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/39920/Gau-28328.inp -scrdir=/home/scan-user-1/run/39920/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28329. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 6-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5239605.cx1/rwf ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Cis_2nd_optimisation_lanl2dz ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.0037 1.0355 0. C -0.0004 1.0677 -2.1079 C -1.3678 2.5795 -0.0001 C -0.0006 1.0677 2.1078 C 1.4727 2.4735 0. O -2.1217 3.5061 -0.0002 O 0.0003 1.1272 3.2991 O 2.2972 3.3381 0.0001 O 0.0005 1.1272 -3.2991 P 1.8376 -0.6928 0. P -1.8999 -0.6306 0. Cl 1.3576 -2.7323 -1.1908 Cl 2.9202 -1.6774 1.8895 Cl 3.8223 -0.107 -1.2351 Cl -4.0371 -0.0837 0.9462 Cl -2.7004 -1.3639 -2.1462 Cl -1.6462 -2.8052 0.9843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1081 estimate D2E/DX2 ! ! R2 R(1,3) 2.0603 estimate D2E/DX2 ! ! R3 R(1,4) 2.108 estimate D2E/DX2 ! ! R4 R(1,5) 2.061 estimate D2E/DX2 ! ! R5 R(1,10) 2.5254 estimate D2E/DX2 ! ! R6 R(1,11) 2.5242 estimate D2E/DX2 ! ! R7 R(2,9) 1.1927 estimate D2E/DX2 ! ! R8 R(3,6) 1.1946 estimate D2E/DX2 ! ! R9 R(4,7) 1.1928 estimate D2E/DX2 ! ! R10 R(5,8) 1.1947 estimate D2E/DX2 ! ! R11 R(10,12) 2.41 estimate D2E/DX2 ! ! R12 R(10,13) 2.3899 estimate D2E/DX2 ! ! R13 R(10,14) 2.4099 estimate D2E/DX2 ! ! R14 R(11,15) 2.4004 estimate D2E/DX2 ! ! R15 R(11,16) 2.4051 estimate D2E/DX2 ! ! R16 R(11,17) 2.4004 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.4007 estimate D2E/DX2 ! ! A2 A(2,1,5) 89.3251 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.5335 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.645 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.4027 estimate D2E/DX2 ! ! A6 A(3,1,5) 87.215 estimate D2E/DX2 ! ! A7 A(3,1,11) 89.8441 estimate D2E/DX2 ! ! A8 A(4,1,5) 89.329 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.5375 estimate D2E/DX2 ! ! A10 A(4,1,11) 90.641 estimate D2E/DX2 ! ! A11 A(5,1,10) 87.432 estimate D2E/DX2 ! ! A12 A(10,1,11) 95.5089 estimate D2E/DX2 ! ! A13 A(1,10,12) 115.7186 estimate D2E/DX2 ! ! A14 A(1,10,13) 127.7514 estimate D2E/DX2 ! ! A15 A(1,10,14) 115.7292 estimate D2E/DX2 ! ! A16 A(12,10,13) 97.5983 estimate D2E/DX2 ! ! A17 A(12,10,14) 96.6904 estimate D2E/DX2 ! ! A18 A(13,10,14) 97.6014 estimate D2E/DX2 ! ! A19 A(1,11,15) 121.2287 estimate D2E/DX2 ! ! A20 A(1,11,16) 116.8252 estimate D2E/DX2 ! ! A21 A(1,11,17) 121.2359 estimate D2E/DX2 ! ! A22 A(15,11,16) 97.1735 estimate D2E/DX2 ! ! A23 A(15,11,17) 97.9822 estimate D2E/DX2 ! ! A24 A(16,11,17) 97.1736 estimate D2E/DX2 ! ! A25 L(1,2,9,11,-1) 181.2573 estimate D2E/DX2 ! ! A26 L(1,3,6,11,-1) 182.3276 estimate D2E/DX2 ! ! A27 L(1,4,7,11,-1) 181.2613 estimate D2E/DX2 ! ! A28 L(1,5,8,10,-1) 182.1149 estimate D2E/DX2 ! ! A29 L(1,2,9,11,-2) 177.9685 estimate D2E/DX2 ! ! A30 L(1,3,6,11,-2) 180.0027 estimate D2E/DX2 ! ! A31 L(1,4,7,11,-2) 182.0264 estimate D2E/DX2 ! ! A32 L(1,5,8,10,-2) 180.0062 estimate D2E/DX2 ! ! D1 D(2,1,10,12) -57.4391 estimate D2E/DX2 ! ! D2 D(2,1,10,13) 178.6027 estimate D2E/DX2 ! ! D3 D(2,1,10,14) 54.626 estimate D2E/DX2 ! ! D4 D(4,1,10,12) 123.9562 estimate D2E/DX2 ! ! D5 D(4,1,10,13) -0.0019 estimate D2E/DX2 ! ! D6 D(4,1,10,14) -123.9786 estimate D2E/DX2 ! ! D7 D(5,1,10,12) -146.7396 estimate D2E/DX2 ! ! D8 D(5,1,10,13) 89.3022 estimate D2E/DX2 ! ! D9 D(5,1,10,14) -34.6745 estimate D2E/DX2 ! ! D10 D(11,1,10,12) 33.2604 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -90.6978 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 145.3255 estimate D2E/DX2 ! ! D13 D(2,1,11,15) -116.8517 estimate D2E/DX2 ! ! D14 D(2,1,11,16) 1.1987 estimate D2E/DX2 ! ! D15 D(2,1,11,17) 119.2555 estimate D2E/DX2 ! ! D16 D(3,1,11,15) -27.4528 estimate D2E/DX2 ! ! D17 D(3,1,11,16) 90.5976 estimate D2E/DX2 ! ! D18 D(3,1,11,17) -151.3455 estimate D2E/DX2 ! ! D19 D(4,1,11,15) 61.9481 estimate D2E/DX2 ! ! D20 D(4,1,11,16) 179.9985 estimate D2E/DX2 ! ! D21 D(4,1,11,17) -61.9446 estimate D2E/DX2 ! ! D22 D(10,1,11,15) 152.55 estimate D2E/DX2 ! ! D23 D(10,1,11,16) -89.3996 estimate D2E/DX2 ! ! D24 D(10,1,11,17) 28.6572 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.003700 1.035500 0.000000 2 6 0 -0.000400 1.067700 -2.107900 3 6 0 -1.367800 2.579500 -0.000100 4 6 0 -0.000600 1.067700 2.107800 5 6 0 1.472700 2.473500 0.000000 6 8 0 -2.121700 3.506100 -0.000200 7 8 0 0.000300 1.127200 3.299100 8 8 0 2.297200 3.338100 0.000100 9 8 0 0.000500 1.127200 -3.299100 10 15 0 1.837600 -0.692800 0.000000 11 15 0 -1.899900 -0.630600 0.000000 12 17 0 1.357600 -2.732300 -1.190800 13 17 0 2.920200 -1.677400 1.889500 14 17 0 3.822300 -0.107000 -1.235100 15 17 0 -4.037100 -0.083700 0.946200 16 17 0 -2.700400 -1.363900 -2.146200 17 17 0 -1.646200 -2.805200 0.984300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108149 0.000000 3 C 2.060268 2.932259 0.000000 4 C 2.108048 4.215700 2.932238 0.000000 5 C 2.060971 2.930792 2.842477 2.930820 0.000000 6 O 3.254196 3.858511 1.194551 3.858565 3.739783 7 O 3.300377 5.407327 3.855593 1.192785 3.855457 8 O 3.255166 3.857116 3.742686 3.857071 1.194711 9 O 3.300377 1.192685 3.855492 5.407227 3.855380 10 P 2.525353 3.304670 4.580670 3.304718 3.187257 11 P 2.524176 3.306897 3.253901 3.306718 4.583652 12 Cl 4.179409 4.138265 6.087757 5.212050 5.341499 13 Cl 4.413528 5.660803 6.330776 4.014262 4.784918 14 Cl 4.179600 4.093255 5.973244 5.212434 3.702036 15 Cl 4.291412 5.191165 3.887580 4.355269 6.147557 16 Cl 4.199463 3.633751 4.683158 5.594472 6.061895 17 Cl 4.291577 5.222041 5.481017 4.355411 6.209755 6 7 8 9 10 6 O 0.000000 7 O 4.587748 0.000000 8 O 4.422092 4.587726 0.000000 9 O 4.587553 6.598200 4.587770 0.000000 10 P 5.771206 4.191913 4.057017 4.191825 0.000000 11 P 4.142642 4.193409 5.776351 4.193500 3.738018 12 Cl 7.241595 6.074307 6.257064 4.602433 2.409972 13 Cl 7.473981 4.287023 5.395665 6.581185 2.389910 14 Cl 7.064744 6.057219 3.964891 4.515473 2.409910 15 Cl 4.177451 4.827320 7.261348 5.982563 5.981505 16 Cl 5.353234 6.568916 7.189674 3.850924 5.064582 17 Cl 6.405298 4.851086 7.366084 6.043418 4.191413 11 12 13 14 15 11 P 0.000000 12 Cl 4.055423 0.000000 13 Cl 5.281985 3.611479 0.000000 14 Cl 5.877346 3.601237 3.611518 0.000000 15 Cl 2.400420 6.378451 7.199564 8.156518 0.000000 16 Cl 2.405141 4.387787 6.926493 6.704887 3.603972 17 Cl 2.400436 3.709338 4.789920 6.489261 3.622764 16 17 16 Cl 0.000000 17 Cl 3.603986 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 0.002772 1.077809 -0.036079 2 6 0 -0.027361 1.071925 2.071846 3 6 0 1.388424 2.601814 0.009532 4 6 0 0.027414 1.148165 -2.142809 5 6 0 -1.453051 2.536618 -0.028541 6 8 0 2.155269 3.517344 0.036124 7 8 0 0.042776 1.229207 -3.332739 8 8 0 -2.265189 3.412825 -0.023307 9 8 0 -0.042842 1.109879 3.263827 10 15 0 -1.862596 -0.623600 -0.091012 11 15 0 1.875096 -0.615066 -0.042459 12 17 0 -1.426901 -2.690982 1.068326 13 17 0 -2.934441 -1.558225 -2.011766 14 17 0 -3.854649 -0.031804 1.129304 15 17 0 4.031876 -0.081878 -0.951319 16 17 0 2.637310 -1.398476 2.099971 17 17 0 1.603477 -2.767643 -1.069459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2164173 0.1618884 0.1387283 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.9339835676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3140 LenP2D= 12046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.540410754 A.U. after 22 cycles Convg = 0.2379D-09 -V/T = 2.2213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29833 -19.29603 -19.29556 -19.29552 -10.39090 Alpha occ. eigenvalues -- -10.39074 -10.39050 -10.38828 -2.55152 -1.57783 Alpha occ. eigenvalues -- -1.57723 -1.57336 -1.20207 -1.19934 -1.19884 Alpha occ. eigenvalues -- -1.19847 -0.86409 -0.86206 -0.83157 -0.83005 Alpha occ. eigenvalues -- -0.82686 -0.82514 -0.68351 -0.67254 -0.63124 Alpha occ. eigenvalues -- -0.61702 -0.61480 -0.61002 -0.52578 -0.51629 Alpha occ. eigenvalues -- -0.51584 -0.51416 -0.50973 -0.50742 -0.50116 Alpha occ. eigenvalues -- -0.49959 -0.49928 -0.49665 -0.49442 -0.46705 Alpha occ. eigenvalues -- -0.44824 -0.44088 -0.43641 -0.43482 -0.42548 Alpha occ. eigenvalues -- -0.42482 -0.36497 -0.36303 -0.36091 -0.35949 Alpha occ. eigenvalues -- -0.35411 -0.35236 -0.35020 -0.34857 -0.34595 Alpha occ. eigenvalues -- -0.34375 -0.34231 -0.33557 -0.30851 -0.30743 Alpha occ. eigenvalues -- -0.30627 Alpha virt. eigenvalues -- -0.20542 -0.20417 -0.16835 -0.16575 -0.15879 Alpha virt. eigenvalues -- -0.15461 -0.11800 -0.11748 -0.09134 -0.08850 Alpha virt. eigenvalues -- -0.08373 -0.07707 -0.06065 -0.05964 -0.03287 Alpha virt. eigenvalues -- -0.02758 0.00815 0.01360 0.02248 0.05112 Alpha virt. eigenvalues -- 0.16370 0.19442 0.20155 0.21070 0.23391 Alpha virt. eigenvalues -- 0.23442 0.25593 0.26068 0.27439 0.27747 Alpha virt. eigenvalues -- 0.31233 0.31957 0.34335 0.36048 0.38719 Alpha virt. eigenvalues -- 0.41046 0.42437 0.44271 0.45217 0.46316 Alpha virt. eigenvalues -- 0.46439 0.47008 0.50057 0.50731 0.51628 Alpha virt. eigenvalues -- 0.54585 0.54852 0.55283 0.61090 0.61309 Alpha virt. eigenvalues -- 0.61997 0.62541 0.63447 0.65536 0.66421 Alpha virt. eigenvalues -- 0.66820 0.67364 0.67969 0.68378 0.68743 Alpha virt. eigenvalues -- 0.69878 0.70533 0.70868 0.72132 0.72403 Alpha virt. eigenvalues -- 0.73456 0.74187 0.74801 0.75374 0.76869 Alpha virt. eigenvalues -- 0.77766 0.78569 0.79522 0.80055 0.80564 Alpha virt. eigenvalues -- 0.82468 0.83552 0.86681 0.87614 0.88699 Alpha virt. eigenvalues -- 0.92806 1.14704 1.15648 1.18576 1.58852 Alpha virt. eigenvalues -- 1.72366 1.73764 1.74498 5.62364 5.77861 Alpha virt. eigenvalues -- 5.86514 6.21514 6.44131 7.26338 11.12012 Alpha virt. eigenvalues -- 14.05036 16.52285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.820493 0.009745 0.034446 0.025119 0.036948 0.004676 2 C 0.009745 5.312118 -0.009812 -0.008218 -0.008831 -0.000217 3 C 0.034446 -0.009812 5.345577 -0.004753 -0.015016 0.581749 4 C 0.025119 -0.008218 -0.004753 5.298799 -0.009729 -0.000238 5 C 0.036948 -0.008831 -0.015016 -0.009729 5.347474 -0.000521 6 O 0.004676 -0.000217 0.581749 -0.000238 -0.000521 7.502272 7 O 0.004281 0.000007 -0.000100 0.590908 -0.000040 0.000026 8 O 0.004158 0.000023 -0.000456 -0.000323 0.581793 0.000045 9 O 0.004083 0.593960 -0.000145 0.000009 -0.000044 0.000029 10 P 0.055770 0.007353 -0.007467 0.009300 -0.001661 0.000024 11 P 0.049992 0.008711 0.002966 0.009245 -0.007694 -0.000928 12 Cl -0.027148 -0.000669 0.000064 0.000007 0.000090 0.000000 13 Cl -0.022524 -0.000014 0.000033 0.001937 0.000243 0.000000 14 Cl -0.026482 -0.000529 0.000093 -0.000056 0.002305 0.000000 15 Cl -0.025053 -0.000066 0.002225 -0.000257 0.000056 -0.000021 16 Cl -0.024990 0.000515 0.000016 -0.000017 0.000078 0.000004 17 Cl -0.025664 0.000016 0.000028 -0.000192 0.000047 0.000000 7 8 9 10 11 12 1 Mo 0.004281 0.004158 0.004083 0.055770 0.049992 -0.027148 2 C 0.000007 0.000023 0.593960 0.007353 0.008711 -0.000669 3 C -0.000100 -0.000456 -0.000145 -0.007467 0.002966 0.000064 4 C 0.590908 -0.000323 0.000009 0.009300 0.009245 0.000007 5 C -0.000040 0.581793 -0.000044 -0.001661 -0.007694 0.000090 6 O 0.000026 0.000045 0.000029 0.000024 -0.000928 0.000000 7 O 7.492546 0.000029 0.000000 -0.000973 -0.000833 0.000000 8 O 0.000029 7.500774 0.000024 -0.001032 0.000024 0.000000 9 O 0.000000 0.000024 7.485151 -0.000821 -0.000973 0.000044 10 P -0.000973 -0.001032 -0.000821 4.063724 0.004228 0.163602 11 P -0.000833 0.000024 -0.000973 0.004228 4.060826 -0.002535 12 Cl 0.000000 0.000000 0.000044 0.163602 -0.002535 7.049670 13 Cl 0.000033 0.000003 0.000000 0.169894 -0.000002 -0.019376 14 Cl 0.000000 -0.000169 0.000046 0.163958 0.000037 -0.018811 15 Cl 0.000029 0.000000 0.000000 0.000026 0.166396 0.000000 16 Cl 0.000000 0.000000 -0.000260 -0.000121 0.166217 -0.000031 17 Cl 0.000027 0.000000 0.000000 -0.001589 0.168148 -0.001643 13 14 15 16 17 1 Mo -0.022524 -0.026482 -0.025053 -0.024990 -0.025664 2 C -0.000014 -0.000529 -0.000066 0.000515 0.000016 3 C 0.000033 0.000093 0.002225 0.000016 0.000028 4 C 0.001937 -0.000056 -0.000257 -0.000017 -0.000192 5 C 0.000243 0.002305 0.000056 0.000078 0.000047 6 O 0.000000 0.000000 -0.000021 0.000004 0.000000 7 O 0.000033 0.000000 0.000029 0.000000 0.000027 8 O 0.000003 -0.000169 0.000000 0.000000 0.000000 9 O 0.000000 0.000046 0.000000 -0.000260 0.000000 10 P 0.169894 0.163958 0.000026 -0.000121 -0.001589 11 P -0.000002 0.000037 0.166396 0.166217 0.168148 12 Cl -0.019376 -0.018811 0.000000 -0.000031 -0.001643 13 Cl 7.017922 -0.020058 0.000000 0.000000 -0.000020 14 Cl -0.020058 7.050100 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.038477 -0.019799 -0.018961 16 Cl 0.000000 0.000000 -0.019799 7.042270 -0.019417 17 Cl -0.000020 0.000000 -0.018961 -0.019417 7.034622 Mulliken atomic charges: 1 1 Mo 0.102149 2 C 0.095907 3 C 0.070552 4 C 0.088460 5 C 0.074501 6 O -0.086901 7 O -0.085941 8 O -0.084895 9 O -0.081105 10 P 0.375788 11 P 0.376174 12 Cl -0.143264 13 Cl -0.128071 14 Cl -0.150435 15 Cl -0.143051 16 Cl -0.144465 17 Cl -0.135402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.102149 2 C 0.095907 3 C 0.070552 4 C 0.088460 5 C 0.074501 6 O -0.086901 7 O -0.085941 8 O -0.084895 9 O -0.081105 10 P 0.375788 11 P 0.376174 12 Cl -0.143264 13 Cl -0.128071 14 Cl -0.150435 15 Cl -0.143051 16 Cl -0.144465 17 Cl -0.135402 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4956.3801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0542 Y= 3.3482 Z= -0.6615 Tot= 3.4133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.8640 YY= -173.6234 ZZ= -173.3250 XY= 0.1802 XZ= 0.7653 YZ= 0.6344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2599 YY= 2.9807 ZZ= 3.2792 XY= 0.1802 XZ= 0.7653 YZ= 0.6344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7421 YYY= 14.7749 ZZZ= 0.5496 XYY= -0.4177 XXY= 7.9697 XXZ= -3.2098 XZZ= -0.9406 YZZ= 6.8416 YYZ= -0.5767 XYZ= 0.5673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5120.4864 YYYY= -3271.5886 ZZZZ= -2236.8237 XXXY= 7.2075 XXXZ= 3.9320 YYYX= -3.7930 YYYZ= 1.0726 ZZZX= 4.0806 ZZZY= 5.4787 XXYY= -1441.6412 XXZZ= -1176.5840 YYZZ= -868.7658 XXYZ= 1.9850 YYXZ= 3.7858 ZZXY= 1.5835 N-N= 9.669339835676D+02 E-N=-3.335912910959D+03 KE= 5.105718260747D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3140 LenP2D= 12046. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.003884810 0.017002775 0.008978975 2 6 0.000129071 0.000933645 -0.029386414 3 6 -0.017007250 0.019213450 -0.001861962 4 6 -0.001190568 0.001706100 0.026545824 5 6 0.017433935 0.019965899 -0.001419072 6 8 0.025353831 -0.030883098 0.000551457 7 8 0.000243726 -0.002148380 -0.040925369 8 8 -0.027919790 -0.029384915 0.000478181 9 8 0.000268363 -0.001876109 0.043261285 10 15 0.023538323 -0.028164146 -0.012674373 11 15 -0.025659308 -0.026320982 -0.006326421 12 17 0.006345038 0.022742280 0.012489676 13 17 -0.013163552 0.012987612 -0.019465440 14 17 -0.022197742 -0.005216083 0.014575039 15 17 0.025047103 -0.004532349 -0.009618675 16 17 0.008298479 0.008566044 0.023464119 17 17 -0.003404467 0.025408257 -0.008666831 ------------------------------------------------------------------- Cartesian Forces: Max 0.043261285 RMS 0.018444865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043300813 RMS 0.013056926 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.03838 0.04407 0.04407 Eigenvalues --- 0.04409 0.04409 0.04433 0.04433 0.04434 Eigenvalues --- 0.04434 0.04436 0.05219 0.05796 0.09257 Eigenvalues --- 0.09280 0.09455 0.09619 0.10486 0.10886 Eigenvalues --- 0.11284 0.11285 0.11409 0.11533 0.11533 Eigenvalues --- 0.11816 0.13727 0.13731 0.13738 0.15184 Eigenvalues --- 0.15433 0.15460 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.07526 1.07609 1.08533 1.08586 RFO step: Lambda=-4.04130827D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.05057798 RMS(Int)= 0.00036381 Iteration 2 RMS(Cart)= 0.00066130 RMS(Int)= 0.00005317 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98382 -0.01389 0.00000 -0.05044 -0.05044 3.93338 R2 3.89334 -0.01427 0.00000 -0.04723 -0.04723 3.84611 R3 3.98363 -0.01438 0.00000 -0.05224 -0.05224 3.93140 R4 3.89467 -0.01408 0.00000 -0.04667 -0.04667 3.84800 R5 4.77223 -0.00560 0.00000 -0.02719 -0.02719 4.74504 R6 4.77000 -0.00528 0.00000 -0.02557 -0.02557 4.74443 R7 2.25385 -0.04330 0.00000 -0.02481 -0.02481 2.22904 R8 2.25737 -0.03996 0.00000 -0.02310 -0.02310 2.23428 R9 2.25404 -0.04098 0.00000 -0.02349 -0.02349 2.23054 R10 2.25768 -0.04053 0.00000 -0.02345 -0.02345 2.23423 R11 4.55419 -0.02668 0.00000 -0.11236 -0.11236 4.44182 R12 4.51628 -0.02670 0.00000 -0.10868 -0.10868 4.40760 R13 4.55407 -0.02702 0.00000 -0.11377 -0.11377 4.44030 R14 4.53614 -0.02712 0.00000 -0.11240 -0.11240 4.42374 R15 4.54506 -0.02631 0.00000 -0.10991 -0.10991 4.43515 R16 4.53617 -0.02693 0.00000 -0.11160 -0.11160 4.42456 A1 1.56034 -0.00050 0.00000 -0.00333 -0.00332 1.55702 A2 1.55902 -0.00023 0.00000 0.00013 0.00016 1.55918 A3 1.58011 -0.00291 0.00000 -0.01182 -0.01183 1.56828 A4 1.58205 0.00111 0.00000 0.00336 0.00341 1.58546 A5 1.56037 0.00096 0.00000 0.00531 0.00527 1.56564 A6 1.52219 0.00000 0.00000 0.00000 0.00001 1.52220 A7 1.56808 -0.00533 0.00000 -0.01183 -0.01181 1.55626 A8 1.55908 0.00074 0.00000 0.00238 0.00235 1.56143 A9 1.58018 0.00254 0.00000 0.01019 0.01021 1.59038 A10 1.58198 -0.00171 0.00000 -0.00601 -0.00605 1.57594 A11 1.52598 0.00206 0.00000 0.00458 0.00459 1.53057 A12 1.66695 0.00327 0.00000 0.00724 0.00726 1.67420 A13 2.01967 0.00470 0.00000 0.01517 0.01525 2.03493 A14 2.22968 -0.00770 0.00000 -0.01891 -0.01898 2.21070 A15 2.01986 -0.00150 0.00000 -0.00616 -0.00631 2.01355 A16 1.70341 0.00242 0.00000 0.00905 0.00915 1.71256 A17 1.68757 -0.00066 0.00000 0.00219 0.00222 1.68978 A18 1.70347 0.00444 0.00000 0.00348 0.00326 1.70672 A19 2.11584 -0.00647 0.00000 -0.01989 -0.01994 2.09591 A20 2.03898 0.00199 0.00000 0.00975 0.00972 2.04871 A21 2.11597 0.00063 0.00000 0.00180 0.00163 2.11760 A22 1.69600 0.00235 0.00000 0.00447 0.00455 1.70055 A23 1.71011 0.00207 0.00000 -0.00265 -0.00279 1.70732 A24 1.69600 0.00083 0.00000 0.01080 0.01068 1.70668 A25 3.16354 0.00093 0.00000 0.00710 0.00710 3.17064 A26 3.18222 0.00040 0.00000 0.00303 0.00303 3.18525 A27 3.16361 0.00032 0.00000 0.00246 0.00246 3.16606 A28 3.17850 -0.00017 0.00000 -0.00127 -0.00127 3.17723 A29 3.10614 -0.00004 0.00000 -0.00031 -0.00031 3.10582 A30 3.14164 -0.00093 0.00000 -0.00708 -0.00708 3.13456 A31 3.17696 -0.00043 0.00000 -0.00329 -0.00329 3.17367 A32 3.14170 0.00084 0.00000 0.00639 0.00639 3.14809 D1 -1.00250 0.00048 0.00000 0.00992 0.00991 -0.99259 D2 3.11721 -0.00102 0.00000 -0.00350 -0.00345 3.11376 D3 0.95340 0.00190 0.00000 0.01926 0.01923 0.97263 D4 2.16344 -0.00009 0.00000 0.00725 0.00724 2.17069 D5 -0.00003 -0.00159 0.00000 -0.00617 -0.00612 -0.00615 D6 -2.16384 0.00133 0.00000 0.01659 0.01656 -2.14728 D7 -2.56109 0.00056 0.00000 0.00922 0.00923 -2.55186 D8 1.55862 -0.00094 0.00000 -0.00420 -0.00413 1.55448 D9 -0.60518 0.00198 0.00000 0.01856 0.01854 -0.58664 D10 0.58050 0.00135 0.00000 0.01223 0.01219 0.59269 D11 -1.58297 -0.00015 0.00000 -0.00119 -0.00118 -1.58415 D12 2.53641 0.00277 0.00000 0.02157 0.02150 2.55791 D13 -2.03945 -0.00119 0.00000 -0.00410 -0.00406 -2.04350 D14 0.02092 -0.00162 0.00000 -0.00602 -0.00605 0.01487 D15 2.08140 0.00208 0.00000 0.02082 0.02083 2.10223 D16 -0.47914 -0.00175 0.00000 -0.00757 -0.00756 -0.48670 D17 1.58123 -0.00218 0.00000 -0.00950 -0.00955 1.57168 D18 -2.64148 0.00152 0.00000 0.01735 0.01733 -2.62415 D19 1.08120 -0.00085 0.00000 -0.00238 -0.00233 1.07887 D20 3.14157 -0.00127 0.00000 -0.00430 -0.00432 3.13725 D21 -1.08114 0.00243 0.00000 0.02254 0.02256 -1.05858 D22 2.66250 0.00158 0.00000 0.00737 0.00739 2.66989 D23 -1.56032 0.00116 0.00000 0.00544 0.00540 -1.55491 D24 0.50016 0.00486 0.00000 0.03229 0.03228 0.53244 Item Value Threshold Converged? Maximum Force 0.043301 0.000450 NO RMS Force 0.013057 0.000300 NO Maximum Displacement 0.148439 0.001800 NO RMS Displacement 0.050448 0.001200 NO Predicted change in Energy=-1.957297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000460 1.019446 -0.000844 2 6 0 0.012057 1.051075 -2.082028 3 6 0 -1.356263 2.536513 -0.013387 4 6 0 -0.006240 1.045035 2.079394 5 6 0 1.450537 2.449006 0.005309 6 8 0 -2.105198 3.451389 -0.014423 7 8 0 -0.006680 1.100168 3.258459 8 8 0 2.262380 3.308456 0.015166 9 8 0 0.024147 1.115412 -3.259766 10 15 0 1.833746 -0.696221 -0.023021 11 15 0 -1.895111 -0.626807 0.000392 12 17 0 1.403490 -2.680605 -1.207087 13 17 0 2.879184 -1.641451 1.835388 14 17 0 3.772078 -0.083106 -1.201184 15 17 0 -3.958549 -0.039879 0.937270 16 17 0 -2.701235 -1.346371 -2.083046 17 17 0 -1.678204 -2.732459 1.001008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.081457 0.000000 3 C 2.035275 2.891039 0.000000 4 C 2.080406 4.161467 2.902895 0.000000 5 C 2.036272 2.894895 2.808226 2.897441 0.000000 6 O 3.216881 3.810416 1.182329 3.818407 3.694376 7 O 3.260310 5.340746 3.819612 1.180353 3.811277 8 O 3.218090 3.815488 3.700174 3.811922 1.182303 9 O 3.260421 1.179555 3.803162 5.339710 3.804442 10 P 2.510965 3.257469 4.541676 3.292062 3.168613 11 P 2.510645 3.284669 3.208916 3.268813 4.544668 12 Cl 4.136894 4.077627 6.021584 5.164174 5.271150 13 Cl 4.328878 5.551240 6.229958 3.949990 4.703410 14 Cl 4.108716 4.024924 5.879894 5.129385 3.640985 15 Cl 4.204281 5.106080 3.783311 4.254672 6.026717 16 Cl 4.151121 3.620732 4.601003 5.505246 6.000277 17 Cl 4.230652 5.165000 5.375381 4.269408 6.134168 6 7 8 9 10 6 O 0.000000 7 O 4.543543 0.000000 8 O 4.370017 4.532562 0.000000 9 O 4.530248 6.518315 4.532583 0.000000 10 P 5.719967 4.169207 4.027732 4.127127 0.000000 11 P 4.083630 4.142899 5.724617 4.165033 3.729576 12 Cl 7.164823 6.018631 6.172555 4.530543 2.350512 13 Cl 7.362261 4.227271 5.309919 6.458492 2.332400 14 Cl 6.960132 5.963855 3.906583 4.440855 2.349705 15 Cl 4.065659 4.722806 7.124717 5.900142 5.907929 16 Cl 5.258608 6.463579 7.120911 3.856520 5.023190 17 Cl 6.281194 4.751748 7.279612 5.988180 4.186728 11 12 13 14 15 11 P 0.000000 12 Cl 4.069012 0.000000 13 Cl 5.214462 3.537537 0.000000 14 Cl 5.818628 3.515287 3.527956 0.000000 15 Cl 2.340940 6.350052 7.079989 8.021063 0.000000 16 Cl 2.346981 4.404118 6.825121 6.654119 3.522793 17 Cl 2.341379 3.791465 4.759861 6.447813 3.529026 16 17 16 Cl 0.000000 17 Cl 3.532594 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 0.001101 1.053699 -0.032208 2 6 0 -0.054073 1.042225 2.048486 3 6 0 1.380972 2.548018 0.040667 4 6 0 0.052259 1.122430 -2.110849 5 6 0 -1.425833 2.506361 -0.038376 6 8 0 2.144030 3.450432 0.076646 7 8 0 0.078538 1.202055 -3.288220 8 8 0 -2.223651 3.378858 -0.046990 9 8 0 -0.090089 1.082243 3.226812 10 15 0 -1.859031 -0.632161 -0.084508 11 15 0 1.870116 -0.622639 -0.028717 12 17 0 -1.485249 -2.647442 1.066073 13 17 0 -2.879629 -1.521494 -1.983864 14 17 0 -3.811987 -0.012385 1.065688 15 17 0 3.961919 -0.049832 -0.909769 16 17 0 2.620503 -1.398327 2.055400 17 17 0 1.641322 -2.703241 -1.077908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2238549 0.1655751 0.1422219 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 979.7426386627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3154 LenP2D= 12142. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.561915739 A.U. after 16 cycles Convg = 0.5710D-09 -V/T = 2.2202 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3154 LenP2D= 12142. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001871903 0.008779230 0.006194991 2 6 0.000770047 0.000540882 -0.011388761 3 6 -0.006383114 0.007344337 -0.000554211 4 6 -0.000500399 0.000996680 0.010364576 5 6 0.006316033 0.007802234 -0.000413531 6 8 0.010345506 -0.012761596 0.000072471 7 8 0.000075247 -0.000982238 -0.016885069 8 8 -0.011498936 -0.012108604 0.000044524 9 8 -0.000205148 -0.000962356 0.017615893 10 15 0.018528700 -0.021435915 -0.010107797 11 15 -0.020149847 -0.020332566 -0.004884626 12 17 0.003769471 0.016290939 0.009307284 13 17 -0.009675390 0.009353392 -0.013351022 14 17 -0.015865994 -0.003714468 0.010253158 15 17 0.017837969 -0.003063544 -0.006681119 16 17 0.006314363 0.006268452 0.016663981 17 17 -0.001550411 0.017985141 -0.006250740 ------------------------------------------------------------------- Cartesian Forces: Max 0.021435915 RMS 0.010514934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019198620 RMS 0.007173993 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.15D-02 DEPred=-1.96D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2203D-01 Trust test= 1.10D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.03976 0.04405 0.04408 Eigenvalues --- 0.04408 0.04410 0.04429 0.04433 0.04434 Eigenvalues --- 0.04434 0.04542 0.05159 0.05702 0.07566 Eigenvalues --- 0.09266 0.09334 0.09400 0.09596 0.10504 Eigenvalues --- 0.10958 0.11285 0.11353 0.11465 0.11533 Eigenvalues --- 0.11760 0.13683 0.13729 0.14104 0.15246 Eigenvalues --- 0.15445 0.15897 0.24691 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25221 1.07565 1.07989 1.08557 1.13088 RFO step: Lambda=-4.08265472D-03 EMin= 2.29999810D-03 Quartic linear search produced a step of 1.40355. Iteration 1 RMS(Cart)= 0.07785035 RMS(Int)= 0.00375466 Iteration 2 RMS(Cart)= 0.00400996 RMS(Int)= 0.00034101 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00034100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93338 -0.00623 -0.07079 0.03628 -0.03451 3.89887 R2 3.84611 -0.00668 -0.06629 0.02787 -0.03842 3.80769 R3 3.93140 -0.00652 -0.07332 0.03647 -0.03685 3.89455 R4 3.84800 -0.00672 -0.06551 0.02564 -0.03986 3.80813 R5 4.74504 -0.00267 -0.03816 0.02045 -0.01771 4.72733 R6 4.74443 -0.00241 -0.03589 0.02170 -0.01419 4.73024 R7 2.22904 -0.01764 -0.03483 0.01352 -0.02131 2.20773 R8 2.23428 -0.01643 -0.03242 0.01227 -0.02015 2.21413 R9 2.23054 -0.01691 -0.03298 0.01233 -0.02065 2.20990 R10 2.23423 -0.01670 -0.03291 0.01238 -0.02053 2.21370 R11 4.44182 -0.01913 -0.15771 -0.05682 -0.21453 4.22730 R12 4.40760 -0.01876 -0.15254 -0.04819 -0.20072 4.20687 R13 4.44030 -0.01920 -0.15969 -0.05395 -0.21363 4.22667 R14 4.42374 -0.01917 -0.15776 -0.05150 -0.20926 4.21448 R15 4.43515 -0.01888 -0.15426 -0.05609 -0.21035 4.22480 R16 4.42456 -0.01899 -0.15664 -0.05034 -0.20698 4.21758 A1 1.55702 -0.00015 -0.00465 0.00282 -0.00171 1.55531 A2 1.55918 -0.00013 0.00023 0.00000 0.00046 1.55964 A3 1.56828 -0.00195 -0.01660 -0.00250 -0.01906 1.54922 A4 1.58546 0.00106 0.00478 0.00796 0.01279 1.59825 A5 1.56564 0.00048 0.00740 -0.00195 0.00533 1.57097 A6 1.52220 0.00001 0.00002 0.00013 0.00024 1.52244 A7 1.55626 -0.00269 -0.01658 0.00370 -0.01279 1.54347 A8 1.56143 0.00017 0.00330 -0.00612 -0.00298 1.55845 A9 1.59038 0.00167 0.01433 0.00131 0.01563 1.60602 A10 1.57594 -0.00113 -0.00849 -0.00171 -0.01024 1.56570 A11 1.53057 0.00231 0.00645 0.01048 0.01700 1.54757 A12 1.67420 0.00039 0.01019 -0.01420 -0.00393 1.67027 A13 2.03493 0.00288 0.02141 0.00187 0.02361 2.05854 A14 2.21070 -0.00709 -0.02664 -0.02991 -0.05695 2.15375 A15 2.01355 -0.00127 -0.00885 0.00152 -0.00823 2.00532 A16 1.71256 0.00295 0.01284 0.00750 0.02086 1.73342 A17 1.68978 0.00031 0.00311 0.01684 0.01987 1.70966 A18 1.70672 0.00414 0.00457 0.01426 0.01758 1.72431 A19 2.09591 -0.00586 -0.02798 -0.02166 -0.05019 2.04571 A20 2.04871 0.00158 0.01365 0.00818 0.02203 2.07074 A21 2.11760 -0.00098 0.00229 -0.01459 -0.01336 2.10424 A22 1.70055 0.00251 0.00639 0.01425 0.02125 1.72180 A23 1.70732 0.00304 -0.00391 0.01184 0.00649 1.71381 A24 1.70668 0.00137 0.01499 0.01131 0.02605 1.73274 A25 3.17064 -0.00004 0.00997 -0.03304 -0.02307 3.14757 A26 3.18525 -0.00018 0.00425 -0.02200 -0.01775 3.16750 A27 3.16606 -0.00016 0.00345 -0.01847 -0.01502 3.15105 A28 3.17723 0.00010 -0.00179 0.01061 0.00882 3.18605 A29 3.10582 -0.00003 -0.00044 0.00013 -0.00031 3.10551 A30 3.13456 -0.00010 -0.00994 0.02618 0.01624 3.15080 A31 3.17367 -0.00032 -0.00462 -0.00153 -0.00615 3.16752 A32 3.14809 0.00032 0.00896 -0.01227 -0.00330 3.14478 D1 -0.99259 -0.00016 0.01392 -0.04417 -0.03041 -1.02299 D2 3.11376 -0.00075 -0.00484 -0.02546 -0.03007 3.08369 D3 0.97263 0.00140 0.02699 -0.01929 0.00745 0.98009 D4 2.17069 -0.00025 0.01017 -0.03829 -0.02825 2.14244 D5 -0.00615 -0.00084 -0.00858 -0.01958 -0.02791 -0.03407 D6 -2.14728 0.00131 0.02324 -0.01340 0.00961 -2.13767 D7 -2.55186 -0.00010 0.01295 -0.04425 -0.03127 -2.58313 D8 1.55448 -0.00070 -0.00580 -0.02554 -0.03093 1.52356 D9 -0.58664 0.00146 0.02602 -0.01937 0.00659 -0.58005 D10 0.59269 0.00070 0.01710 -0.03642 -0.01944 0.57325 D11 -1.58415 0.00011 -0.00165 -0.01770 -0.01910 -1.60325 D12 2.55791 0.00226 0.03017 -0.01153 0.01842 2.57633 D13 -2.04350 -0.00106 -0.00569 -0.03241 -0.03773 -2.08123 D14 0.01487 -0.00115 -0.00849 -0.02334 -0.03195 -0.01708 D15 2.10223 0.00156 0.02923 -0.01195 0.01711 2.11934 D16 -0.48670 -0.00126 -0.01061 -0.02965 -0.03999 -0.52668 D17 1.57168 -0.00135 -0.01340 -0.02058 -0.03421 1.53747 D18 -2.62415 0.00135 0.02432 -0.00919 0.01485 -2.60930 D19 1.07887 -0.00078 -0.00327 -0.03156 -0.03444 1.04443 D20 3.13725 -0.00087 -0.00606 -0.02249 -0.02866 3.10858 D21 -1.05858 0.00183 0.03166 -0.01110 0.02040 -1.03819 D22 2.66989 0.00078 0.01038 -0.03052 -0.01978 2.65011 D23 -1.55491 0.00069 0.00758 -0.02145 -0.01400 -1.56892 D24 0.53244 0.00340 0.04530 -0.01006 0.03506 0.56750 Item Value Threshold Converged? Maximum Force 0.019199 0.000450 NO RMS Force 0.007174 0.000300 NO Maximum Displacement 0.330547 0.001800 NO RMS Displacement 0.079591 0.001200 NO Predicted change in Energy=-1.700008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.012023 1.000906 -0.009234 2 6 0 0.051912 1.048125 -2.071500 3 6 0 -1.346508 2.488803 -0.032664 4 6 0 -0.014429 1.008708 2.051490 5 6 0 1.432202 2.430105 0.028464 6 8 0 -2.113686 3.374104 -0.054571 7 8 0 -0.036148 1.038102 3.220345 8 8 0 2.220020 3.296673 0.054430 9 8 0 0.059182 1.103802 -3.238429 10 15 0 1.827247 -0.719424 -0.067520 11 15 0 -1.881882 -0.635796 -0.014592 12 17 0 1.430956 -2.624604 -1.170860 13 17 0 2.783681 -1.554225 1.761202 14 17 0 3.674063 -0.102646 -1.168193 15 17 0 -3.783631 0.001971 0.960304 16 17 0 -2.717487 -1.301516 -1.978462 17 17 0 -1.666917 -2.623488 0.977388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.063193 0.000000 3 C 2.014942 2.861466 0.000000 4 C 2.060909 4.123713 2.882501 0.000000 5 C 2.015177 2.867912 2.780002 2.864567 0.000000 6 O 3.186340 3.764041 1.171666 3.799667 3.670335 7 O 3.230153 5.292588 3.795213 1.169426 3.779130 8 O 3.185883 3.778391 3.657918 3.770384 1.171440 9 O 3.231178 1.168279 3.764455 5.291286 3.783762 10 P 2.501593 3.208112 4.512943 3.296728 3.175658 11 P 2.503138 3.287251 3.170184 3.234264 4.514948 12 Cl 4.062889 4.025152 5.929310 5.066915 5.195042 13 Cl 4.164759 5.378140 6.051651 3.805563 4.550138 14 Cl 3.996442 3.906432 5.762913 5.020602 3.587862 15 Cl 4.042879 4.999767 3.620758 4.051061 5.828300 16 Cl 4.077896 3.633049 4.475738 5.374400 5.930655 17 Cl 4.114426 5.072557 5.220956 4.132464 6.003649 6 7 8 9 10 6 O 0.000000 7 O 4.527488 0.000000 8 O 4.335769 4.496049 0.000000 9 O 4.473542 6.459812 4.507862 0.000000 10 P 5.682261 4.167876 4.037100 4.062619 0.000000 11 P 4.016793 4.083318 5.682840 4.145728 3.710449 12 Cl 7.056563 5.903430 6.097989 4.478573 2.236988 13 Cl 7.181201 4.098864 5.173199 6.283654 2.226181 14 Cl 6.842951 5.858860 3.894151 4.336906 2.236655 15 Cl 3.897431 4.497220 6.907931 5.797466 5.749677 16 Cl 5.091891 6.300079 7.046628 3.883680 4.964387 17 Cl 6.102102 4.593202 7.142019 5.886019 4.114180 11 12 13 14 15 11 P 0.000000 12 Cl 4.033263 0.000000 13 Cl 5.075867 3.401847 0.000000 14 Cl 5.699436 3.375175 3.388394 0.000000 15 Cl 2.230206 6.215519 6.796526 7.756201 0.000000 16 Cl 2.235667 4.428585 6.656710 6.553300 3.387047 17 Cl 2.231850 3.769852 4.643868 6.283648 3.372507 16 17 16 Cl 0.000000 17 Cl 3.404167 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 0.002251 1.025520 0.021584 2 6 0 0.105699 1.026770 -2.039013 3 6 0 -1.387444 2.481100 -0.078545 4 6 0 -0.088939 1.079533 2.079766 5 6 0 1.388603 2.487252 0.069557 6 8 0 -2.172946 3.347931 -0.144814 7 8 0 -0.147923 1.134972 3.246387 8 8 0 2.155868 3.371945 0.099490 9 8 0 0.148304 1.056072 -3.206147 10 15 0 1.856002 -0.653805 0.059578 11 15 0 -1.853905 -0.653688 -0.003814 12 17 0 1.536706 -2.592111 -1.010533 13 17 0 2.772877 -1.424791 1.935958 14 17 0 3.722318 -0.020196 -0.997792 15 17 0 -3.798910 -0.037515 0.896800 16 17 0 -2.612628 -1.382757 -1.976377 17 17 0 -1.626239 -2.612905 1.040597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2345082 0.1729735 0.1487585 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 997.1906861062 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576038916 A.U. after 20 cycles Convg = 0.4460D-09 -V/T = 2.2188 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002278939 0.003852948 0.002179264 2 6 -0.001736022 -0.001638870 0.009676606 3 6 0.004642075 -0.006629470 -0.000230262 4 6 -0.001231459 -0.001379619 -0.008477436 5 6 -0.006120721 -0.005612903 -0.000309502 6 8 -0.004566915 0.006112378 0.000042956 7 8 0.000456568 0.000712636 0.007384254 8 8 0.005561835 0.005654761 0.000338648 9 8 0.000862719 0.000984337 -0.008403022 10 15 -0.000385642 -0.001729698 -0.003232498 11 15 0.000163679 -0.001638453 -0.002385399 12 17 -0.000408966 -0.001100595 -0.001084705 13 17 -0.000223397 0.000315968 0.002903131 14 17 0.001267575 0.001421349 -0.000475562 15 17 -0.001235218 0.002033293 0.001456245 16 17 -0.000196386 -0.000111496 -0.001324325 17 17 0.000871335 -0.001246566 0.001941608 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676606 RMS 0.003529941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008445644 RMS 0.002263684 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.41D-02 DEPred=-1.70D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 5.47D-01 DXNew= 8.4853D-01 1.6417D+00 Trust test= 8.31D-01 RLast= 5.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.04393 0.04407 0.04408 Eigenvalues --- 0.04409 0.04415 0.04432 0.04433 0.04434 Eigenvalues --- 0.04462 0.04729 0.05277 0.05627 0.09135 Eigenvalues --- 0.09268 0.09428 0.09592 0.09960 0.10682 Eigenvalues --- 0.10938 0.11285 0.11355 0.11505 0.11534 Eigenvalues --- 0.11778 0.13706 0.13729 0.14073 0.15187 Eigenvalues --- 0.15445 0.15857 0.24528 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25023 Eigenvalues --- 0.25259 1.07566 1.08015 1.08555 1.16590 RFO step: Lambda=-1.36919607D-03 EMin= 2.30002710D-03 Quartic linear search produced a step of -0.05426. Iteration 1 RMS(Cart)= 0.07618870 RMS(Int)= 0.00241318 Iteration 2 RMS(Cart)= 0.00260964 RMS(Int)= 0.00004189 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00004186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89887 -0.00130 0.00187 -0.01248 -0.01061 3.88826 R2 3.80769 -0.00043 0.00208 -0.00617 -0.00409 3.80360 R3 3.89455 -0.00109 0.00200 -0.01118 -0.00918 3.88537 R4 3.80813 -0.00036 0.00216 -0.00584 -0.00368 3.80445 R5 4.72733 0.00098 0.00096 0.00761 0.00857 4.73590 R6 4.73024 0.00093 0.00077 0.00741 0.00818 4.73842 R7 2.20773 0.00845 0.00116 0.00594 0.00710 2.21483 R8 2.21413 0.00761 0.00109 0.00536 0.00645 2.22058 R9 2.20990 0.00739 0.00112 0.00508 0.00620 2.21610 R10 2.21370 0.00793 0.00111 0.00562 0.00673 2.22044 R11 4.22730 0.00154 0.01164 -0.00410 0.00754 4.23484 R12 4.20687 0.00217 0.01089 0.00146 0.01235 4.21922 R13 4.22667 0.00167 0.01159 -0.00304 0.00856 4.23522 R14 4.21448 0.00227 0.01135 0.00194 0.01329 4.22777 R15 4.22480 0.00127 0.01141 -0.00610 0.00532 4.23011 R16 4.21758 0.00206 0.01123 0.00037 0.01160 4.22918 A1 1.55531 -0.00019 0.00009 -0.00235 -0.00226 1.55305 A2 1.55964 0.00061 -0.00002 0.00636 0.00633 1.56597 A3 1.54922 -0.00046 0.00103 -0.00492 -0.00388 1.54533 A4 1.59825 0.00037 -0.00069 0.00309 0.00240 1.60065 A5 1.57097 0.00009 -0.00029 0.00223 0.00194 1.57291 A6 1.52244 -0.00053 -0.00001 -0.00180 -0.00180 1.52064 A7 1.54347 -0.00043 0.00069 -0.00245 -0.00175 1.54172 A8 1.55845 0.00022 0.00016 0.00117 0.00133 1.55978 A9 1.60602 0.00061 -0.00085 0.00559 0.00476 1.61077 A10 1.56570 -0.00122 0.00056 -0.01070 -0.01015 1.55555 A11 1.54757 0.00041 -0.00092 0.00269 0.00178 1.54935 A12 1.67027 0.00058 0.00021 0.00202 0.00224 1.67251 A13 2.05854 0.00107 -0.00128 0.01050 0.00927 2.06781 A14 2.15375 -0.00475 0.00309 -0.02501 -0.02198 2.13177 A15 2.00532 -0.00106 0.00045 -0.00587 -0.00553 1.99979 A16 1.73342 0.00253 -0.00113 0.01247 0.01139 1.74481 A17 1.70966 0.00070 -0.00108 0.01047 0.00940 1.71905 A18 1.72431 0.00295 -0.00095 0.00448 0.00335 1.72766 A19 2.04571 -0.00375 0.00272 -0.02342 -0.02077 2.02494 A20 2.07074 0.00047 -0.00120 0.00920 0.00802 2.07876 A21 2.10424 -0.00170 0.00072 -0.00710 -0.00650 2.09775 A22 1.72180 0.00210 -0.00115 0.00923 0.00813 1.72993 A23 1.71381 0.00269 -0.00035 0.00089 0.00036 1.71417 A24 1.73274 0.00154 -0.00141 0.01624 0.01481 1.74754 A25 3.14757 0.00220 0.00125 0.04431 0.04556 3.19312 A26 3.16750 0.00122 0.00096 0.02438 0.02534 3.19284 A27 3.15105 0.00175 0.00081 0.03538 0.03619 3.18724 A28 3.18605 -0.00068 -0.00048 -0.01362 -0.01410 3.17195 A29 3.10551 0.00011 0.00002 0.00224 0.00226 3.10777 A30 3.15080 -0.00031 -0.00088 -0.00575 -0.00664 3.14417 A31 3.16752 0.00004 0.00033 0.00014 0.00047 3.16799 A32 3.14478 0.00028 0.00018 0.00615 0.00633 3.15111 D1 -1.02299 0.00031 0.00165 0.07584 0.07749 -0.94550 D2 3.08369 0.00019 0.00163 0.07083 0.07250 -3.12699 D3 0.98009 0.00122 -0.00040 0.09334 0.09291 1.07300 D4 2.14244 -0.00052 0.00153 0.06829 0.06982 2.21226 D5 -0.03407 -0.00064 0.00151 0.06327 0.06483 0.03076 D6 -2.13767 0.00039 -0.00052 0.08579 0.08524 -2.05243 D7 -2.58313 -0.00030 0.00170 0.06942 0.07111 -2.51202 D8 1.52356 -0.00042 0.00168 0.06440 0.06612 1.58968 D9 -0.58005 0.00061 -0.00036 0.08692 0.08653 -0.49352 D10 0.57325 0.00062 0.00105 0.07842 0.07946 0.65271 D11 -1.60325 0.00050 0.00104 0.07340 0.07447 -1.52878 D12 2.57633 0.00154 -0.00100 0.09592 0.09489 2.67121 D13 -2.08123 -0.00022 0.00205 0.04909 0.05118 -2.03005 D14 -0.01708 -0.00016 0.00173 0.04945 0.05117 0.03410 D15 2.11934 0.00098 -0.00093 0.07694 0.07599 2.19533 D16 -0.52668 -0.00044 0.00217 0.04659 0.04880 -0.47789 D17 1.53747 -0.00037 0.00186 0.04695 0.04879 1.58626 D18 -2.60930 0.00076 -0.00081 0.07444 0.07360 -2.53570 D19 1.04443 -0.00031 0.00187 0.04913 0.05104 1.09547 D20 3.10858 -0.00024 0.00156 0.04948 0.05103 -3.12357 D21 -1.03819 0.00089 -0.00111 0.07697 0.07585 -0.96234 D22 2.65011 0.00019 0.00107 0.05368 0.05479 2.70490 D23 -1.56892 0.00025 0.00076 0.05404 0.05478 -1.51414 D24 0.56750 0.00139 -0.00190 0.08153 0.07959 0.64709 Item Value Threshold Converged? Maximum Force 0.008446 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.296918 0.001800 NO RMS Displacement 0.076279 0.001200 NO Predicted change in Energy=-8.422945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.006729 0.991636 -0.018152 2 6 0 0.026219 1.037734 -2.075122 3 6 0 -1.353389 2.475255 -0.033525 4 6 0 -0.011629 0.990209 2.037816 5 6 0 1.420219 2.424764 0.017641 6 8 0 -2.102027 3.380911 -0.045280 7 8 0 0.003359 1.042072 3.209280 8 8 0 2.219481 3.285503 0.048340 9 8 0 0.064367 1.125418 -3.243251 10 15 0 1.828355 -0.727412 -0.103249 11 15 0 -1.890099 -0.648186 0.001997 12 17 0 1.497814 -2.574777 -1.327982 13 17 0 2.689887 -1.637632 1.744526 14 17 0 3.726904 -0.026952 -1.066455 15 17 0 -3.799274 0.070737 0.920390 16 17 0 -2.695781 -1.405037 -1.944499 17 17 0 -1.700536 -2.574642 1.125126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057579 0.000000 3 C 2.012779 2.852701 0.000000 4 C 2.056050 4.113387 2.880301 0.000000 5 C 2.013229 2.871715 2.774539 2.861685 0.000000 6 O 3.186882 3.760341 1.175079 3.797961 3.650259 7 O 3.227828 5.284453 3.796125 1.172707 3.755781 8 O 3.187871 3.791036 3.664506 3.768852 1.175004 9 O 3.228388 1.172036 3.759579 5.283344 3.762985 10 P 2.506130 3.201830 4.515022 3.304530 3.180786 11 P 2.507465 3.290749 3.169416 3.218314 4.516799 12 Cl 4.081458 3.971656 5.942037 5.129926 5.178043 13 Cl 4.149630 5.370515 6.035345 3.780179 4.593175 14 Cl 3.997020 3.980708 5.756506 4.964649 3.536520 15 Cl 4.026732 4.954046 3.560058 4.054667 5.796508 16 Cl 4.093704 3.659710 4.528852 5.366629 5.954731 17 Cl 4.115845 5.125674 5.192730 4.048898 5.996640 6 7 8 9 10 6 O 0.000000 7 O 4.527138 0.000000 8 O 4.323575 4.464944 0.000000 9 O 4.472978 6.453358 4.488325 0.000000 10 P 5.685910 4.175468 4.034779 4.050215 0.000000 11 P 4.034944 4.090088 5.688999 4.182971 3.720786 12 Cl 7.076327 5.991806 6.062833 4.406185 2.240979 13 Cl 7.166004 4.067401 5.228345 6.277398 2.232714 14 Cl 6.828818 5.769706 3.806238 4.413680 2.241182 15 Cl 3.843230 4.543404 6.878997 5.777195 5.775386 16 Cl 5.183134 6.311508 7.080422 3.963379 4.931245 17 Cl 6.082735 4.508611 7.132132 5.990663 4.168241 11 12 13 14 15 11 P 0.000000 12 Cl 4.118077 0.000000 13 Cl 4.999168 3.426307 0.000000 14 Cl 5.751369 3.395386 3.401663 0.000000 15 Cl 2.237240 6.333487 6.760690 7.784629 0.000000 16 Cl 2.238480 4.397115 6.532107 6.627288 3.406346 17 Cl 2.237987 4.030779 4.531827 6.383639 3.382994 16 17 16 Cl 0.000000 17 Cl 3.432358 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 0.001957 1.015260 0.014627 2 6 0 0.115220 1.020617 -2.039825 3 6 0 -1.382333 2.472413 -0.093669 4 6 0 -0.110928 1.054558 2.067200 5 6 0 1.386445 2.475167 0.085032 6 8 0 -2.145716 3.363403 -0.158420 7 8 0 -0.150774 1.130085 3.236794 8 8 0 2.167926 3.351238 0.134241 9 8 0 0.205488 1.085651 -3.206570 10 15 0 1.856024 -0.670555 0.048536 11 15 0 -1.864156 -0.659243 -0.017657 12 17 0 1.615267 -2.547911 -1.151279 13 17 0 2.647788 -1.527306 1.952243 14 17 0 3.784039 0.046133 -0.841417 15 17 0 -3.826109 0.041822 0.797507 16 17 0 -2.565779 -1.469856 -1.982707 17 17 0 -1.692031 -2.558970 1.152812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2340935 0.1722116 0.1484695 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6403239449 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576682617 A.U. after 16 cycles Convg = 0.4133D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.003519186 -0.001373052 0.000207651 2 6 0.002372221 0.001875544 0.001316201 3 6 0.001979291 0.000667295 0.000702042 4 6 0.002325185 0.001714048 -0.000468217 5 6 -0.000637469 -0.001110716 0.000156062 6 8 -0.001104082 0.000222628 -0.000287553 7 8 -0.001001068 -0.000721529 0.001048074 8 8 0.000338185 0.000986191 0.000039498 9 8 -0.001108206 -0.000782090 -0.001712895 10 15 0.000865267 -0.000592545 -0.001509167 11 15 -0.000486841 -0.001301659 -0.001279228 12 17 -0.000498639 0.000073700 0.000150230 13 17 -0.000542682 -0.000024875 0.001070594 14 17 0.000320919 0.000069054 -0.000133992 15 17 -0.000354009 0.000809269 0.000345563 16 17 0.000067254 -0.000219622 0.000076050 17 17 0.000983862 -0.000291640 0.000279085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519186 RMS 0.001093537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003263646 RMS 0.001038251 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.44D-04 DEPred=-8.42D-04 R= 7.64D-01 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 1.4270D+00 1.0643D+00 Trust test= 7.64D-01 RLast= 3.55D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.04354 0.04408 0.04411 Eigenvalues --- 0.04412 0.04429 0.04433 0.04434 0.04465 Eigenvalues --- 0.04530 0.05248 0.05583 0.06685 0.09122 Eigenvalues --- 0.09269 0.09472 0.09580 0.09981 0.10504 Eigenvalues --- 0.11273 0.11352 0.11397 0.11530 0.11750 Eigenvalues --- 0.11813 0.13695 0.13724 0.14140 0.15058 Eigenvalues --- 0.15454 0.15639 0.20646 0.24975 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25031 Eigenvalues --- 0.27777 1.07552 1.07963 1.08424 1.09116 RFO step: Lambda=-5.91504055D-04 EMin= 2.29889732D-03 Quartic linear search produced a step of -0.09744. Iteration 1 RMS(Cart)= 0.03649224 RMS(Int)= 0.00060543 Iteration 2 RMS(Cart)= 0.00065573 RMS(Int)= 0.00002596 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88826 0.00043 0.00103 -0.00363 -0.00260 3.88566 R2 3.80360 0.00006 0.00040 -0.00266 -0.00226 3.80134 R3 3.88537 0.00057 0.00089 -0.00211 -0.00121 3.88416 R4 3.80445 -0.00030 0.00036 -0.00444 -0.00408 3.80037 R5 4.73590 0.00045 -0.00084 0.00757 0.00674 4.74264 R6 4.73842 0.00049 -0.00080 0.00782 0.00702 4.74544 R7 2.21483 0.00161 -0.00069 0.00430 0.00361 2.21844 R8 2.22058 0.00088 -0.00063 0.00344 0.00281 2.22338 R9 2.21610 0.00100 -0.00060 0.00341 0.00280 2.21890 R10 2.22044 0.00095 -0.00066 0.00363 0.00298 2.22341 R11 4.23484 -0.00007 -0.00073 0.00337 0.00263 4.23747 R12 4.21922 0.00069 -0.00120 0.01117 0.00997 4.22919 R13 4.23522 0.00035 -0.00083 0.00704 0.00621 4.24143 R14 4.22777 0.00070 -0.00130 0.01191 0.01062 4.23839 R15 4.23011 -0.00002 -0.00052 0.00272 0.00220 4.23232 R16 4.22918 0.00047 -0.00113 0.00934 0.00821 4.23739 A1 1.55305 0.00020 0.00022 0.00059 0.00078 1.55383 A2 1.56597 -0.00050 -0.00062 -0.00134 -0.00196 1.56401 A3 1.54533 0.00021 0.00038 -0.00006 0.00036 1.54569 A4 1.60065 0.00075 -0.00023 0.00802 0.00779 1.60844 A5 1.57291 -0.00009 -0.00019 -0.00044 -0.00064 1.57227 A6 1.52064 -0.00048 0.00018 -0.00253 -0.00236 1.51829 A7 1.54172 0.00269 0.00017 0.00850 0.00866 1.55038 A8 1.55978 -0.00087 -0.00013 -0.00646 -0.00659 1.55319 A9 1.61077 -0.00041 -0.00046 -0.00063 -0.00108 1.60969 A10 1.55555 0.00066 0.00099 -0.00010 0.00089 1.55644 A11 1.54935 0.00095 -0.00017 0.00391 0.00374 1.55309 A12 1.67251 -0.00316 -0.00022 -0.00962 -0.00985 1.66267 A13 2.06781 -0.00066 -0.00090 0.00067 -0.00031 2.06750 A14 2.13177 -0.00230 0.00214 -0.02046 -0.01835 2.11342 A15 1.99979 0.00095 0.00054 0.00456 0.00512 2.00491 A16 1.74481 0.00151 -0.00111 0.00534 0.00414 1.74895 A17 1.71905 0.00022 -0.00092 0.00899 0.00805 1.72710 A18 1.72766 0.00092 -0.00033 0.00683 0.00655 1.73421 A19 2.02494 -0.00118 0.00202 -0.01288 -0.01090 2.01404 A20 2.07876 0.00113 -0.00078 0.00841 0.00767 2.08643 A21 2.09775 -0.00228 0.00063 -0.01246 -0.01186 2.08588 A22 1.72993 0.00037 -0.00079 0.00772 0.00695 1.73688 A23 1.71417 0.00197 -0.00004 0.00557 0.00543 1.71960 A24 1.74754 0.00062 -0.00144 0.00766 0.00625 1.75380 A25 3.19312 -0.00326 -0.00444 -0.04126 -0.04570 3.14742 A26 3.19284 -0.00157 -0.00247 -0.01827 -0.02073 3.17210 A27 3.18724 -0.00281 -0.00353 -0.03741 -0.04093 3.14631 A28 3.17195 0.00094 0.00137 0.01154 0.01291 3.18486 A29 3.10777 -0.00007 -0.00022 -0.00020 -0.00042 3.10735 A30 3.14417 0.00048 0.00065 0.00546 0.00611 3.15028 A31 3.16799 0.00010 -0.00005 0.00223 0.00218 3.17017 A32 3.15111 0.00001 -0.00062 0.00355 0.00293 3.15404 D1 -0.94550 -0.00114 -0.00755 0.02642 0.01888 -0.92662 D2 -3.12699 -0.00029 -0.00706 0.03957 0.03249 -3.09451 D3 1.07300 -0.00055 -0.00905 0.04303 0.03399 1.10699 D4 2.21226 0.00021 -0.00680 0.03416 0.02737 2.23963 D5 0.03076 0.00106 -0.00632 0.04731 0.04098 0.07174 D6 -2.05243 0.00079 -0.00831 0.05077 0.04248 -2.00995 D7 -2.51202 -0.00061 -0.00693 0.02787 0.02095 -2.49107 D8 1.58968 0.00024 -0.00644 0.04102 0.03455 1.62423 D9 -0.49352 -0.00003 -0.00843 0.04447 0.03605 -0.45746 D10 0.65271 -0.00029 -0.00774 0.03470 0.02696 0.67967 D11 -1.52878 0.00056 -0.00726 0.04785 0.04057 -1.48821 D12 2.67121 0.00029 -0.00925 0.05131 0.04207 2.71328 D13 -2.03005 -0.00025 -0.00499 0.02166 0.01667 -2.01338 D14 0.03410 0.00019 -0.00499 0.02833 0.02332 0.05741 D15 2.19533 -0.00004 -0.00740 0.03616 0.02871 2.22404 D16 -0.47789 0.00001 -0.00475 0.02227 0.01755 -0.46034 D17 1.58626 0.00045 -0.00475 0.02894 0.02420 1.61046 D18 -2.53570 0.00022 -0.00717 0.03678 0.02959 -2.50611 D19 1.09547 -0.00014 -0.00497 0.02170 0.01675 1.11222 D20 -3.12357 0.00030 -0.00497 0.02837 0.02341 -3.10016 D21 -0.96234 0.00007 -0.00739 0.03621 0.02880 -0.93354 D22 2.70490 -0.00045 -0.00534 0.02117 0.01586 2.72076 D23 -1.51414 -0.00001 -0.00534 0.02784 0.02251 -1.49163 D24 0.64709 -0.00024 -0.00776 0.03568 0.02791 0.67500 Item Value Threshold Converged? Maximum Force 0.003264 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.138653 0.001800 NO RMS Displacement 0.036612 0.001200 NO Predicted change in Energy=-3.192762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.010561 0.999157 -0.026150 2 6 0 0.029733 1.057129 -2.081447 3 6 0 -1.343357 2.486890 -0.030963 4 6 0 0.005845 0.997416 2.029253 5 6 0 1.424465 2.428735 0.013707 6 8 0 -2.108369 3.380722 -0.042068 7 8 0 -0.009639 1.019834 3.203127 8 8 0 2.214791 3.299597 0.050064 9 8 0 0.026121 1.117807 -3.253820 10 15 0 1.825935 -0.731155 -0.121045 11 15 0 -1.880697 -0.652584 0.004167 12 17 0 1.500077 -2.553517 -1.386367 13 17 0 2.616515 -1.680275 1.745170 14 17 0 3.758135 -0.024049 -1.017840 15 17 0 -3.792598 0.090819 0.911034 16 17 0 -2.675912 -1.456485 -1.929066 17 17 0 -1.671005 -2.550440 1.179844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.056204 0.000000 3 C 2.011582 2.852031 0.000000 4 C 2.055409 4.111204 2.878084 0.000000 5 C 2.011071 2.866400 2.768793 2.850190 0.000000 6 O 3.187784 3.758940 1.176564 3.800056 3.659276 7 O 3.229406 5.284853 3.793467 1.174190 3.770154 8 O 3.186920 3.787675 3.650681 3.754553 1.176579 9 O 3.229888 1.173948 3.759876 5.284484 3.788223 10 P 2.509695 3.204291 4.517559 3.305218 3.188141 11 P 2.511180 3.304943 3.185320 3.222190 4.518707 12 Cl 4.085382 3.960027 5.943731 5.148623 5.175786 13 Cl 4.136173 5.369155 6.016684 3.750510 4.615508 14 Cl 4.009328 4.025069 5.770958 4.940430 3.539245 15 Cl 4.020872 4.949638 3.553490 4.062081 5.786950 16 Cl 4.107117 3.696213 4.574790 5.374174 5.973474 17 Cl 4.108737 5.151998 5.191155 4.015047 5.977791 6 7 8 9 10 6 O 0.000000 7 O 4.528769 0.000000 8 O 4.324902 4.481877 0.000000 9 O 4.471262 6.457790 4.523951 0.000000 10 P 5.691443 4.181557 4.053079 4.058605 0.000000 11 P 4.039991 4.065856 5.691648 4.169499 3.709578 12 Cl 7.074123 6.009288 6.069028 4.374763 2.242371 13 Cl 7.150695 4.038925 5.275783 6.287234 2.237991 14 Cl 6.852770 5.753467 3.816929 4.497929 2.244468 15 Cl 3.816870 4.519683 6.864856 5.743111 5.771372 16 Cl 5.223164 6.291310 7.103256 3.960168 4.905270 17 Cl 6.071494 4.427264 7.113279 5.999470 4.150987 11 12 13 14 15 11 P 0.000000 12 Cl 4.120288 0.000000 13 Cl 4.930736 3.437369 0.000000 14 Cl 5.765065 3.410696 3.417690 0.000000 15 Cl 2.242860 6.346887 6.701439 7.794056 0.000000 16 Cl 2.239647 4.351654 6.446695 6.654259 3.421594 17 Cl 2.242330 4.079364 4.411305 6.378717 3.398479 16 17 16 Cl 0.000000 17 Cl 3.445562 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 -0.002240 1.023158 -0.008453 2 6 0 -0.125197 1.045418 2.043952 3 6 0 1.379696 2.481404 0.092717 4 6 0 0.107434 1.057417 -2.060648 5 6 0 -1.382839 2.483004 -0.093321 6 8 0 2.161196 3.358408 0.159246 7 8 0 0.183319 1.100115 -3.231605 8 8 0 -2.152366 3.371005 -0.153481 9 8 0 -0.180245 1.085405 3.215926 10 15 0 -1.854971 -0.669498 -0.037977 11 15 0 1.854048 -0.667700 0.026412 12 17 0 -1.631379 -2.520329 1.208079 13 17 0 -2.568358 -1.568641 -1.959233 14 17 0 -3.815651 0.062740 0.772701 15 17 0 3.824530 0.050628 -0.768336 16 17 0 2.532920 -1.522186 1.982174 17 17 0 1.666063 -2.539717 -1.193528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2330559 0.1728737 0.1488742 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4076928185 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576879516 A.U. after 20 cycles Convg = 0.5341D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002372031 0.001638276 -0.000113325 2 6 -0.001957440 -0.001270629 -0.002500863 3 6 -0.001721641 0.001248271 0.000328153 4 6 -0.001819967 -0.001517642 0.002707814 5 6 0.001084146 0.002160249 0.000311961 6 8 0.001539590 -0.001207602 -0.000088682 7 8 0.000846996 0.000688918 -0.001954747 8 8 -0.001157721 -0.001595844 -0.000142908 9 8 0.000787356 0.000563125 0.001829534 10 15 0.000829663 -0.000574513 -0.000343867 11 15 -0.000813822 -0.000344472 -0.000347698 12 17 0.000028014 0.000525845 0.000400267 13 17 -0.000377941 0.000197422 -0.000295941 14 17 -0.000568459 -0.000665969 0.000297535 15 17 0.000389756 -0.000249020 -0.000355409 16 17 0.000087030 -0.000155034 0.000851580 17 17 0.000452410 0.000558619 -0.000583404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707814 RMS 0.001138771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002729224 RMS 0.000866527 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.97D-04 DEPred=-3.19D-04 R= 6.17D-01 SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.7899D+00 4.8942D-01 Trust test= 6.17D-01 RLast= 1.63D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00252 0.03959 0.04408 0.04411 Eigenvalues --- 0.04419 0.04425 0.04434 0.04436 0.04454 Eigenvalues --- 0.04977 0.05016 0.05623 0.07983 0.08874 Eigenvalues --- 0.09268 0.09468 0.09955 0.10049 0.10826 Eigenvalues --- 0.11219 0.11309 0.11358 0.11535 0.11730 Eigenvalues --- 0.13433 0.13724 0.13779 0.14301 0.15030 Eigenvalues --- 0.15463 0.15732 0.17929 0.24991 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25027 0.25712 Eigenvalues --- 0.28522 1.07565 1.08056 1.08491 1.15764 RFO step: Lambda=-1.97872921D-04 EMin= 2.29087119D-03 Quartic linear search produced a step of -0.26482. Iteration 1 RMS(Cart)= 0.02295209 RMS(Int)= 0.00018613 Iteration 2 RMS(Cart)= 0.00019890 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88566 0.00064 0.00069 0.00127 0.00195 3.88762 R2 3.80134 0.00015 0.00060 -0.00112 -0.00052 3.80082 R3 3.88416 0.00076 0.00032 0.00287 0.00319 3.88735 R4 3.80037 0.00035 0.00108 -0.00140 -0.00032 3.80005 R5 4.74264 0.00029 -0.00178 0.00732 0.00553 4.74817 R6 4.74544 0.00003 -0.00186 0.00547 0.00361 4.74905 R7 2.21844 -0.00180 -0.00096 0.00124 0.00029 2.21873 R8 2.22338 -0.00192 -0.00074 0.00059 -0.00015 2.22324 R9 2.21890 -0.00195 -0.00074 0.00056 -0.00018 2.21872 R10 2.22341 -0.00196 -0.00079 0.00068 -0.00011 2.22331 R11 4.23747 -0.00066 -0.00070 -0.00432 -0.00502 4.23245 R12 4.22919 -0.00046 -0.00264 0.00238 -0.00026 4.22893 R13 4.24143 -0.00082 -0.00164 -0.00288 -0.00452 4.23691 R14 4.23839 -0.00056 -0.00281 0.00211 -0.00071 4.23768 R15 4.23232 -0.00071 -0.00058 -0.00496 -0.00555 4.22677 R16 4.23739 -0.00074 -0.00217 -0.00071 -0.00288 4.23451 A1 1.55383 -0.00003 -0.00021 0.00091 0.00071 1.55454 A2 1.56401 0.00066 0.00052 0.00343 0.00394 1.56795 A3 1.54569 0.00059 -0.00010 0.00328 0.00317 1.54886 A4 1.60844 -0.00065 -0.00206 0.00143 -0.00062 1.60782 A5 1.57227 -0.00023 0.00017 -0.00206 -0.00188 1.57039 A6 1.51829 0.00034 0.00062 -0.00068 -0.00006 1.51823 A7 1.55038 0.00078 -0.00229 0.00801 0.00571 1.55609 A8 1.55319 0.00044 0.00174 -0.00101 0.00074 1.55393 A9 1.60969 -0.00020 0.00029 -0.00179 -0.00154 1.60815 A10 1.55644 -0.00045 -0.00023 -0.00382 -0.00406 1.55237 A11 1.55309 0.00159 -0.00099 0.00755 0.00655 1.55964 A12 1.66267 -0.00273 0.00261 -0.01479 -0.01219 1.65048 A13 2.06750 -0.00025 0.00008 -0.00147 -0.00141 2.06609 A14 2.11342 -0.00069 0.00486 -0.01670 -0.01185 2.10158 A15 2.00491 0.00130 -0.00136 0.00870 0.00736 2.01227 A16 1.74895 0.00037 -0.00110 0.00217 0.00103 1.74999 A17 1.72710 -0.00052 -0.00213 0.00549 0.00336 1.73046 A18 1.73421 -0.00025 -0.00173 0.00583 0.00412 1.73833 A19 2.01404 0.00042 0.00289 -0.00553 -0.00265 2.01138 A20 2.08643 0.00133 -0.00203 0.00921 0.00718 2.09361 A21 2.08588 -0.00148 0.00314 -0.01451 -0.01136 2.07452 A22 1.73688 -0.00076 -0.00184 0.00559 0.00373 1.74061 A23 1.71960 0.00065 -0.00144 0.00653 0.00510 1.72470 A24 1.75380 -0.00022 -0.00166 0.00156 -0.00009 1.75371 A25 3.14742 0.00227 0.01210 0.00793 0.02004 3.16746 A26 3.17210 0.00086 0.00549 0.00088 0.00637 3.17847 A27 3.14631 0.00243 0.01084 0.01383 0.02467 3.17097 A28 3.18486 -0.00048 -0.00342 0.00030 -0.00312 3.18174 A29 3.10735 -0.00001 0.00011 -0.00028 -0.00017 3.10718 A30 3.15028 0.00018 -0.00162 0.00734 0.00572 3.15600 A31 3.17017 0.00005 -0.00058 0.00226 0.00169 3.17186 A32 3.15404 -0.00013 -0.00078 -0.00014 -0.00091 3.15313 D1 -0.92662 0.00036 -0.00500 0.01173 0.00674 -0.91988 D2 -3.09451 0.00079 -0.00860 0.02770 0.01910 -3.07541 D3 1.10699 0.00052 -0.00900 0.02546 0.01647 1.12346 D4 2.23963 -0.00075 -0.00725 0.00922 0.00198 2.24161 D5 0.07174 -0.00032 -0.01085 0.02519 0.01434 0.08608 D6 -2.00995 -0.00059 -0.01125 0.02295 0.01171 -1.99824 D7 -2.49107 -0.00025 -0.00555 0.00854 0.00300 -2.48808 D8 1.62423 0.00018 -0.00915 0.02452 0.01535 1.63958 D9 -0.45746 -0.00009 -0.00955 0.02227 0.01273 -0.44473 D10 0.67967 -0.00018 -0.00714 0.01379 0.00664 0.68632 D11 -1.48821 0.00025 -0.01074 0.02976 0.01900 -1.46921 D12 2.71328 -0.00002 -0.01114 0.02752 0.01638 2.72966 D13 -2.01338 0.00003 -0.00441 0.00548 0.00108 -2.01231 D14 0.05741 0.00045 -0.00617 0.01631 0.01015 0.06757 D15 2.22404 -0.00005 -0.00760 0.01309 0.00549 2.22953 D16 -0.46034 0.00004 -0.00465 0.00667 0.00202 -0.45833 D17 1.61046 0.00047 -0.00641 0.01750 0.01109 1.62155 D18 -2.50611 -0.00003 -0.00784 0.01427 0.00643 -2.49967 D19 1.11222 -0.00019 -0.00444 0.00457 0.00012 1.11234 D20 -3.10016 0.00023 -0.00620 0.01540 0.00919 -3.09097 D21 -0.93354 -0.00027 -0.00763 0.01217 0.00453 -0.92901 D22 2.72076 -0.00041 -0.00420 0.00258 -0.00162 2.71914 D23 -1.49163 0.00002 -0.00596 0.01341 0.00746 -1.48417 D24 0.67500 -0.00048 -0.00739 0.01019 0.00280 0.67780 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.101973 0.001800 NO RMS Displacement 0.022989 0.001200 NO Predicted change in Energy=-1.291786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008920 1.006300 -0.031979 2 6 0 0.020748 1.066770 -2.088295 3 6 0 -1.346238 2.492533 -0.028776 4 6 0 0.002664 0.997282 2.025086 5 6 0 1.421298 2.437013 0.012497 6 8 0 -2.106376 3.390404 -0.040407 7 8 0 0.007165 1.035443 3.198553 8 8 0 2.213432 3.306079 0.050613 9 8 0 0.030618 1.144048 -3.259808 10 15 0 1.816784 -0.736022 -0.127959 11 15 0 -1.872597 -0.659354 0.001292 12 17 0 1.482151 -2.548275 -1.400786 13 17 0 2.562554 -1.699255 1.749271 14 17 0 3.766392 -0.046841 -0.994540 15 17 0 -3.784575 0.075716 0.913848 16 17 0 -2.664565 -1.488148 -1.919323 17 17 0 -1.627773 -2.544094 1.188312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057239 0.000000 3 C 2.011306 2.853607 0.000000 4 C 2.057095 4.114008 2.876397 0.000000 5 C 2.010902 2.872705 2.768400 2.852343 0.000000 6 O 3.187241 3.757363 1.176485 3.800178 3.654619 7 O 3.230664 5.286958 3.790839 1.174095 3.757009 8 O 3.186798 3.794377 3.652316 3.757205 1.176523 9 O 3.230839 1.174100 3.762142 5.287006 3.783349 10 P 2.512622 3.212277 4.520853 3.306204 3.200670 11 P 2.513089 3.306151 3.195677 3.218197 4.520770 12 Cl 4.083999 3.959409 5.940702 5.147471 5.182101 13 Cl 4.124794 5.370157 6.000933 3.728327 4.628992 14 Cl 4.019231 4.057866 5.789655 4.937001 3.561337 15 Cl 4.018853 4.947275 3.560201 4.053062 5.786991 16 Cl 4.114834 3.710399 4.599780 5.371205 5.986075 17 Cl 4.095507 5.147050 5.189238 3.987463 5.957416 6 7 8 9 10 6 O 0.000000 7 O 4.528108 0.000000 8 O 4.321590 4.464631 0.000000 9 O 4.469608 6.459316 4.516408 0.000000 10 P 5.694405 4.180729 4.065440 4.066144 0.000000 11 P 4.056714 4.077783 5.694096 4.184407 3.692441 12 Cl 7.070790 6.014361 6.075755 4.381342 2.239716 13 Cl 7.134878 4.013602 5.297235 6.291736 2.237853 14 Cl 6.871275 5.734558 3.840065 4.528318 2.242075 15 Cl 3.835897 4.529707 6.867060 5.754687 5.754955 16 Cl 5.257582 6.300739 7.117592 3.998670 4.884380 17 Cl 6.079234 4.418957 7.090399 6.011525 4.106906 11 12 13 14 15 11 P 0.000000 12 Cl 4.097339 0.000000 13 Cl 4.879281 3.436708 0.000000 14 Cl 5.758910 3.411739 3.421725 0.000000 15 Cl 2.242486 6.323074 6.643380 7.789356 0.000000 16 Cl 2.236711 4.311382 6.389517 6.655058 3.424463 17 Cl 2.240804 4.046613 4.311295 6.332309 3.404487 16 17 16 Cl 0.000000 17 Cl 3.442000 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 -0.000768 1.032670 -0.003135 2 6 0 -0.118252 1.059284 2.050574 3 6 0 1.382846 2.489486 0.089886 4 6 0 0.112246 1.057620 -2.056972 5 6 0 -1.379357 2.493746 -0.095206 6 8 0 2.159561 3.370610 0.156606 7 8 0 0.169544 1.115315 -3.228248 8 8 0 -2.150492 3.380036 -0.158818 9 8 0 -0.187435 1.117325 3.221196 10 15 0 -1.846443 -0.672016 -0.031415 11 15 0 1.845464 -0.671988 0.031377 12 17 0 -1.615586 -2.511849 1.224788 13 17 0 -2.513152 -1.587861 -1.961367 14 17 0 -3.823961 0.044165 0.745379 15 17 0 3.816939 0.037128 -0.768113 16 17 0 2.519382 -1.549220 1.975387 17 17 0 1.624179 -2.531137 -1.199800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2320177 0.1741067 0.1493738 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5153288890 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577015674 A.U. after 15 cycles Convg = 0.4423D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000216862 -0.000966542 0.000045119 2 6 0.000078292 0.000505631 -0.002017426 3 6 -0.000986068 0.001286915 -0.000162903 4 6 0.000437585 0.000426869 0.002030910 5 6 0.000969653 0.001428466 0.000091170 6 8 0.001007916 -0.001151723 0.000140226 7 8 -0.000192710 -0.000196153 -0.001833293 8 8 -0.000957708 -0.001220406 -0.000091507 9 8 -0.000128464 -0.000230906 0.001871997 10 15 0.000178623 0.000427870 0.000358875 11 15 -0.000155097 0.000497471 0.000048249 12 17 0.000166848 0.000158084 0.000046765 13 17 -0.000016777 0.000058954 -0.000411919 14 17 -0.000279544 -0.000609381 0.000190994 15 17 0.000231222 -0.000482164 -0.000383199 16 17 -0.000176218 -0.000202455 0.000413808 17 17 0.000039309 0.000269472 -0.000337866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030910 RMS 0.000759794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001884102 RMS 0.000532610 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.36D-04 DEPred=-1.29D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.7899D+00 2.0234D-01 Trust test= 1.05D+00 RLast= 6.74D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00233 0.04046 0.04409 0.04412 Eigenvalues --- 0.04418 0.04431 0.04434 0.04441 0.04771 Eigenvalues --- 0.04938 0.05065 0.05617 0.08146 0.08831 Eigenvalues --- 0.09269 0.09542 0.10004 0.10122 0.10908 Eigenvalues --- 0.11286 0.11352 0.11492 0.11541 0.11734 Eigenvalues --- 0.13705 0.13853 0.14163 0.14757 0.15093 Eigenvalues --- 0.15442 0.15707 0.17112 0.24991 0.24999 Eigenvalues --- 0.25000 0.25000 0.25002 0.25465 0.25705 Eigenvalues --- 0.26866 1.07565 1.08072 1.08522 1.17702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.89629312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05559 -0.05559 Iteration 1 RMS(Cart)= 0.01563514 RMS(Int)= 0.00008897 Iteration 2 RMS(Cart)= 0.00009442 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88762 0.00015 0.00011 0.00131 0.00141 3.88903 R2 3.80082 0.00009 -0.00003 0.00070 0.00067 3.80149 R3 3.88735 0.00020 0.00018 0.00185 0.00203 3.88938 R4 3.80005 0.00016 -0.00002 0.00119 0.00117 3.80123 R5 4.74817 0.00000 0.00031 0.00157 0.00188 4.75004 R6 4.74905 -0.00001 0.00020 0.00112 0.00133 4.75038 R7 2.21873 -0.00188 0.00002 -0.00119 -0.00117 2.21756 R8 2.22324 -0.00153 -0.00001 -0.00098 -0.00098 2.22225 R9 2.21872 -0.00184 -0.00001 -0.00126 -0.00127 2.21745 R10 2.22331 -0.00155 -0.00001 -0.00097 -0.00098 2.22233 R11 4.23245 -0.00018 -0.00028 -0.00107 -0.00135 4.23110 R12 4.22893 -0.00038 -0.00001 -0.00182 -0.00184 4.22709 R13 4.23691 -0.00050 -0.00025 -0.00377 -0.00402 4.23289 R14 4.23768 -0.00051 -0.00004 -0.00302 -0.00306 4.23463 R15 4.22677 -0.00022 -0.00031 -0.00160 -0.00190 4.22487 R16 4.23451 -0.00040 -0.00016 -0.00244 -0.00260 4.23190 A1 1.55454 -0.00010 0.00004 -0.00060 -0.00056 1.55398 A2 1.56795 -0.00010 0.00022 -0.00039 -0.00017 1.56778 A3 1.54886 0.00034 0.00018 0.00307 0.00324 1.55210 A4 1.60782 -0.00005 -0.00003 0.00002 0.00000 1.60782 A5 1.57039 -0.00009 -0.00010 -0.00151 -0.00161 1.56878 A6 1.51823 0.00002 0.00000 -0.00007 -0.00008 1.51815 A7 1.55609 0.00048 0.00032 0.00255 0.00287 1.55896 A8 1.55393 -0.00011 0.00004 -0.00077 -0.00073 1.55320 A9 1.60815 -0.00015 -0.00009 -0.00099 -0.00107 1.60708 A10 1.55237 0.00026 -0.00023 0.00104 0.00081 1.55318 A11 1.55964 0.00028 0.00036 0.00202 0.00238 1.56202 A12 1.65048 -0.00079 -0.00068 -0.00458 -0.00526 1.64522 A13 2.06609 -0.00006 -0.00008 -0.00092 -0.00101 2.06508 A14 2.10158 0.00020 -0.00066 -0.00164 -0.00230 2.09927 A15 2.01227 0.00112 0.00041 0.00573 0.00614 2.01841 A16 1.74999 -0.00016 0.00006 -0.00080 -0.00075 1.74924 A17 1.73046 -0.00070 0.00019 -0.00233 -0.00214 1.72832 A18 1.73833 -0.00073 0.00023 -0.00062 -0.00039 1.73794 A19 2.01138 0.00091 -0.00015 0.00363 0.00347 2.01486 A20 2.09361 0.00094 0.00040 0.00444 0.00483 2.09844 A21 2.07452 -0.00051 -0.00063 -0.00477 -0.00539 2.06913 A22 1.74061 -0.00102 0.00021 -0.00162 -0.00143 1.73918 A23 1.72470 -0.00020 0.00028 0.00086 0.00115 1.72585 A24 1.75371 -0.00045 -0.00001 -0.00314 -0.00314 1.75056 A25 3.16746 -0.00034 0.00111 -0.00289 -0.00178 3.16568 A26 3.17847 0.00005 0.00035 0.00331 0.00366 3.18213 A27 3.17097 -0.00051 0.00137 -0.00643 -0.00506 3.16591 A28 3.18174 -0.00026 -0.00017 -0.00688 -0.00705 3.17469 A29 3.10718 0.00002 -0.00001 0.00047 0.00046 3.10765 A30 3.15600 -0.00021 0.00032 -0.00418 -0.00386 3.15213 A31 3.17186 0.00003 0.00009 0.00095 0.00104 3.17290 A32 3.15313 -0.00006 -0.00005 -0.00135 -0.00140 3.15173 D1 -0.91988 -0.00007 0.00037 0.01128 0.01166 -0.90822 D2 -3.07541 0.00003 0.00106 0.01519 0.01626 -3.05915 D3 1.12346 -0.00015 0.00092 0.01214 0.01307 1.13653 D4 2.24161 0.00013 0.00011 0.01243 0.01254 2.25415 D5 0.08608 0.00024 0.00080 0.01635 0.01714 0.10322 D6 -1.99824 0.00006 0.00065 0.01330 0.01395 -1.98429 D7 -2.48808 0.00003 0.00017 0.01174 0.01191 -2.47617 D8 1.63958 0.00014 0.00085 0.01566 0.01651 1.65609 D9 -0.44473 -0.00004 0.00071 0.01261 0.01332 -0.43142 D10 0.68632 -0.00009 0.00037 0.01163 0.01200 0.69831 D11 -1.46921 0.00002 0.00106 0.01555 0.01660 -1.45261 D12 2.72966 -0.00016 0.00091 0.01250 0.01341 2.74307 D13 -2.01231 0.00011 0.00006 0.00804 0.00810 -2.00421 D14 0.06757 0.00030 0.00056 0.01289 0.01346 0.08102 D15 2.22953 0.00003 0.00031 0.00758 0.00788 2.23741 D16 -0.45833 0.00003 0.00011 0.00754 0.00764 -0.45068 D17 1.62155 0.00022 0.00062 0.01238 0.01300 1.63455 D18 -2.49967 -0.00005 0.00036 0.00707 0.00743 -2.49225 D19 1.11234 -0.00007 0.00001 0.00596 0.00597 1.11830 D20 -3.09097 0.00011 0.00051 0.01081 0.01132 -3.07965 D21 -0.92901 -0.00016 0.00025 0.00550 0.00575 -0.92326 D22 2.71914 -0.00019 -0.00009 0.00513 0.00503 2.72418 D23 -1.48417 -0.00001 0.00041 0.00997 0.01039 -1.47378 D24 0.67780 -0.00028 0.00016 0.00466 0.00482 0.68261 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.057179 0.001800 NO RMS Displacement 0.015629 0.001200 NO Predicted change in Energy=-2.941857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008583 1.011044 -0.034320 2 6 0 0.014540 1.074507 -2.091320 3 6 0 -1.346887 2.497456 -0.026232 4 6 0 0.006379 1.003451 2.023835 5 6 0 1.421314 2.442348 0.007865 6 8 0 -2.103472 3.397701 -0.031606 7 8 0 0.007953 1.039265 3.196710 8 8 0 2.219166 3.305587 0.043090 9 8 0 0.019607 1.151787 -3.262242 10 15 0 1.813071 -0.736219 -0.130012 11 15 0 -1.868495 -0.660608 0.001772 12 17 0 1.481148 -2.536475 -1.419213 13 17 0 2.532295 -1.718771 1.746407 14 17 0 3.775215 -0.058421 -0.971414 15 17 0 -3.786961 0.065406 0.903924 16 17 0 -2.652814 -1.513943 -1.910042 17 17 0 -1.610042 -2.534515 1.200398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057987 0.000000 3 C 2.011662 2.853568 0.000000 4 C 2.058170 4.115776 2.875092 0.000000 5 C 2.011522 2.873426 2.768960 2.852473 0.000000 6 O 3.186992 3.758407 1.175964 3.795885 3.652175 7 O 3.231153 5.288151 3.788043 1.173423 3.759650 8 O 3.187098 3.793916 3.657132 3.757606 1.176005 9 O 3.231008 1.173481 3.761634 5.288175 3.784697 10 P 2.513615 3.218722 4.522472 3.306001 3.205584 11 P 2.513791 3.307186 3.200973 3.220711 4.522302 12 Cl 4.083046 3.954979 5.939582 5.153698 5.179653 13 Cl 4.122135 5.373048 5.997239 3.723938 4.644536 14 Cl 4.026091 4.084164 5.801879 4.929829 3.571229 15 Cl 4.022522 4.943802 3.568475 4.064917 5.794731 16 Cl 4.120307 3.721251 4.620120 5.374381 5.994091 17 Cl 4.088455 5.147787 5.186001 3.975936 5.948144 6 7 8 9 10 6 O 0.000000 7 O 4.521323 0.000000 8 O 4.324265 4.468891 0.000000 9 O 4.470862 6.459943 4.516873 0.000000 10 P 5.695462 4.180655 4.065842 4.073322 0.000000 11 P 4.065243 4.076549 5.695733 4.183718 3.684700 12 Cl 7.070318 6.021874 6.067346 4.374487 2.239003 13 Cl 7.129513 4.010293 5.314462 6.296052 2.236881 14 Cl 6.883820 5.724546 3.842793 4.562575 2.239949 15 Cl 3.848836 4.539454 6.878471 5.746923 5.750825 16 Cl 5.287206 6.299005 7.125923 4.009538 4.870061 17 Cl 6.078857 4.401713 7.078770 6.013297 4.089200 11 12 13 14 15 11 P 0.000000 12 Cl 4.093676 0.000000 13 Cl 4.850816 3.434341 0.000000 14 Cl 5.758574 3.406466 3.418794 0.000000 15 Cl 2.240867 6.318205 6.620126 7.792222 0.000000 16 Cl 2.235704 4.286738 6.347986 6.657260 3.420386 17 Cl 2.239426 4.051891 4.257055 6.312590 3.403890 16 17 16 Cl 0.000000 17 Cl 3.435663 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 -0.000262 1.038704 -0.000656 2 6 0 -0.113407 1.068515 2.054003 3 6 0 1.383860 2.495783 0.088310 4 6 0 0.110341 1.064843 -2.055685 5 6 0 -1.379237 2.500332 -0.091727 6 8 0 2.157359 3.379467 0.149076 7 8 0 0.171365 1.119926 -3.226225 8 8 0 -2.156301 3.380863 -0.153582 9 8 0 -0.178646 1.126659 3.224225 10 15 0 -1.842637 -0.670985 -0.030242 11 15 0 1.841530 -0.671809 0.032377 12 17 0 -1.616058 -2.498829 1.242858 13 17 0 -2.481831 -1.607038 -1.958680 14 17 0 -3.832158 0.034633 0.718947 15 17 0 3.819354 0.027805 -0.755176 16 17 0 2.506305 -1.572947 1.967421 17 17 0 1.608393 -2.519850 -1.210772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316531 0.1746011 0.1495067 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5037420060 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577052315 A.U. after 14 cycles Convg = 0.7183D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000300264 -0.000244536 0.000019356 2 6 0.000016321 0.000055704 -0.000520082 3 6 -0.000072766 0.000485379 0.000061043 4 6 0.000048270 -0.000045771 0.000412317 5 6 0.000646444 0.000020672 -0.000090472 6 8 0.000189415 -0.000464182 0.000010508 7 8 0.000005918 0.000034683 -0.000569873 8 8 -0.000532389 -0.000254040 -0.000006721 9 8 -0.000069472 -0.000025462 0.000652737 10 15 -0.000173399 0.000555053 0.000396175 11 15 0.000220017 0.000592031 0.000026704 12 17 0.000034179 -0.000014493 -0.000070996 13 17 0.000095966 -0.000010639 -0.000186150 14 17 0.000049659 -0.000277847 0.000053881 15 17 0.000019643 -0.000272231 -0.000209794 16 17 -0.000182631 -0.000122262 0.000067876 17 17 0.000005087 -0.000012060 -0.000046509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652737 RMS 0.000273975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000653241 RMS 0.000244657 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.66D-05 DEPred=-2.94D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.7899D+00 1.8263D-01 Trust test= 1.25D+00 RLast= 6.09D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00231 0.04103 0.04397 0.04409 Eigenvalues --- 0.04428 0.04433 0.04436 0.04603 0.04701 Eigenvalues --- 0.05019 0.05557 0.06126 0.08144 0.09208 Eigenvalues --- 0.09295 0.09467 0.09981 0.10334 0.10720 Eigenvalues --- 0.11304 0.11350 0.11427 0.11571 0.11745 Eigenvalues --- 0.13684 0.13861 0.14160 0.14468 0.14922 Eigenvalues --- 0.15384 0.15656 0.17215 0.21524 0.24998 Eigenvalues --- 0.24999 0.25000 0.25001 0.25332 0.25872 Eigenvalues --- 0.27000 1.07551 1.08110 1.08502 1.10211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.00401041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30376 -0.24256 -0.06120 Iteration 1 RMS(Cart)= 0.01601748 RMS(Int)= 0.00008977 Iteration 2 RMS(Cart)= 0.00009527 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88903 -0.00013 0.00055 -0.00047 0.00007 3.88911 R2 3.80149 -0.00006 0.00017 -0.00003 0.00015 3.80164 R3 3.88938 -0.00016 0.00081 -0.00052 0.00029 3.88967 R4 3.80123 -0.00009 0.00034 -0.00013 0.00021 3.80143 R5 4.75004 -0.00018 0.00091 -0.00143 -0.00052 4.74953 R6 4.75038 -0.00017 0.00062 -0.00154 -0.00092 4.74946 R7 2.21756 -0.00065 -0.00034 -0.00064 -0.00098 2.21658 R8 2.22225 -0.00048 -0.00031 -0.00046 -0.00077 2.22148 R9 2.21745 -0.00057 -0.00040 -0.00060 -0.00100 2.21645 R10 2.22233 -0.00055 -0.00030 -0.00053 -0.00083 2.22149 R11 4.23110 0.00005 -0.00072 0.00112 0.00041 4.23151 R12 4.22709 -0.00012 -0.00057 -0.00045 -0.00102 4.22607 R13 4.23289 -0.00006 -0.00150 -0.00039 -0.00188 4.23101 R14 4.23463 -0.00019 -0.00097 -0.00135 -0.00233 4.23230 R15 4.22487 0.00005 -0.00092 0.00102 0.00011 4.22497 R16 4.23190 -0.00001 -0.00097 0.00039 -0.00057 4.23133 A1 1.55398 0.00001 -0.00013 0.00026 0.00013 1.55411 A2 1.56778 -0.00006 0.00019 -0.00059 -0.00040 1.56738 A3 1.55210 0.00018 0.00118 0.00253 0.00370 1.55580 A4 1.60782 -0.00014 -0.00004 -0.00139 -0.00141 1.60641 A5 1.56878 -0.00006 -0.00061 -0.00130 -0.00190 1.56688 A6 1.51815 0.00020 -0.00003 0.00086 0.00083 1.51898 A7 1.55896 0.00023 0.00122 0.00184 0.00306 1.56202 A8 1.55320 0.00005 -0.00018 0.00059 0.00042 1.55362 A9 1.60708 -0.00013 -0.00042 -0.00148 -0.00190 1.60518 A10 1.55318 0.00015 0.00000 0.00137 0.00136 1.55455 A11 1.56202 -0.00026 0.00112 -0.00061 0.00051 1.56254 A12 1.64522 -0.00019 -0.00234 -0.00224 -0.00459 1.64063 A13 2.06508 -0.00018 -0.00039 -0.00161 -0.00201 2.06307 A14 2.09927 0.00031 -0.00142 0.00086 -0.00057 2.09870 A15 2.01841 0.00064 0.00231 0.00452 0.00683 2.02524 A16 1.74924 -0.00010 -0.00016 -0.00080 -0.00098 1.74826 A17 1.72832 -0.00032 -0.00045 -0.00218 -0.00262 1.72570 A18 1.73794 -0.00054 0.00013 -0.00169 -0.00155 1.73638 A19 2.01486 0.00061 0.00089 0.00397 0.00485 2.01971 A20 2.09844 0.00042 0.00191 0.00262 0.00452 2.10296 A21 2.06913 -0.00021 -0.00233 -0.00255 -0.00487 2.06425 A22 1.73918 -0.00063 -0.00021 -0.00271 -0.00294 1.73623 A23 1.72585 -0.00021 0.00066 0.00012 0.00079 1.72664 A24 1.75056 -0.00020 -0.00096 -0.00232 -0.00327 1.74729 A25 3.16568 -0.00009 0.00069 -0.00097 -0.00029 3.16539 A26 3.18213 -0.00034 0.00150 -0.00795 -0.00645 3.17568 A27 3.16591 0.00009 -0.00003 0.00327 0.00325 3.16916 A28 3.17469 0.00049 -0.00233 0.01162 0.00929 3.18398 A29 3.10765 -0.00009 0.00013 -0.00237 -0.00224 3.10541 A30 3.15213 -0.00001 -0.00082 -0.00064 -0.00146 3.15068 A31 3.17290 0.00006 0.00042 0.00190 0.00232 3.17521 A32 3.15173 0.00001 -0.00048 -0.00013 -0.00061 3.15112 D1 -0.90822 0.00003 0.00395 0.00791 0.01187 -0.89636 D2 -3.05915 0.00005 0.00611 0.00996 0.01607 -3.04308 D3 1.13653 -0.00003 0.00498 0.00739 0.01237 1.14890 D4 2.25415 0.00004 0.00393 0.00792 0.01185 2.26600 D5 0.10322 0.00007 0.00608 0.00997 0.01606 0.11928 D6 -1.98429 -0.00001 0.00495 0.00741 0.01236 -1.97193 D7 -2.47617 0.00008 0.00380 0.00850 0.01231 -2.46386 D8 1.65609 0.00011 0.00595 0.01056 0.01651 1.67260 D9 -0.43142 0.00003 0.00482 0.00799 0.01281 -0.41860 D10 0.69831 -0.00009 0.00405 0.00674 0.01078 0.70910 D11 -1.45261 -0.00007 0.00620 0.00879 0.01499 -1.43763 D12 2.74307 -0.00015 0.00507 0.00622 0.01129 2.75436 D13 -2.00421 0.00007 0.00253 0.00915 0.01167 -1.99254 D14 0.08102 0.00010 0.00471 0.01125 0.01596 0.09699 D15 2.23741 0.00000 0.00273 0.00766 0.01040 2.24781 D16 -0.45068 0.00009 0.00244 0.00949 0.01193 -0.43876 D17 1.63455 0.00012 0.00463 0.01159 0.01622 1.65077 D18 -2.49225 0.00002 0.00265 0.00801 0.01066 -2.48159 D19 1.11830 0.00002 0.00182 0.00815 0.00996 1.12826 D20 -3.07965 0.00005 0.00400 0.01024 0.01425 -3.06540 D21 -0.92326 -0.00005 0.00202 0.00666 0.00869 -0.91457 D22 2.72418 -0.00010 0.00143 0.00680 0.00822 2.73239 D23 -1.47378 -0.00006 0.00361 0.00889 0.01251 -1.46127 D24 0.68261 -0.00016 0.00163 0.00531 0.00695 0.68956 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.051704 0.001800 NO RMS Displacement 0.016018 0.001200 NO Predicted change in Energy=-1.730509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.009347 1.014981 -0.035646 2 6 0 0.008181 1.080979 -2.092614 3 6 0 -1.344517 2.502909 -0.020726 4 6 0 0.011731 1.007416 2.022663 5 6 0 1.425055 2.443609 0.002520 6 8 0 -2.105647 3.398798 -0.020737 7 8 0 0.017392 1.047270 3.194867 8 8 0 2.216322 3.312390 0.035163 9 8 0 0.007576 1.160950 -3.262849 10 15 0 1.809136 -0.736769 -0.130570 11 15 0 -1.863995 -0.660114 0.001211 12 17 0 1.477388 -2.525300 -1.436403 13 17 0 2.504935 -1.739678 1.743265 14 17 0 3.784500 -0.072971 -0.949237 15 17 0 -3.792314 0.057536 0.885821 16 17 0 -2.637301 -1.539270 -1.903443 17 17 0 -1.597189 -2.523137 1.214318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058027 0.000000 3 C 2.011740 2.853839 0.000000 4 C 2.058324 4.115936 2.872515 0.000000 5 C 2.011632 2.872956 2.770304 2.853263 0.000000 6 O 3.186848 3.759419 1.175558 3.791764 3.657702 7 O 3.230684 5.287597 3.783347 1.172895 3.757972 8 O 3.186510 3.792429 3.652117 3.758095 1.175564 9 O 3.230503 1.172964 3.760369 5.287743 3.783794 10 P 2.513341 3.224480 4.522511 3.302917 3.206250 11 P 2.513307 3.304626 3.205472 3.222619 4.522272 12 Cl 4.080546 3.948979 5.937186 5.156876 5.173325 13 Cl 4.120756 5.376231 5.994121 3.720303 4.657921 14 Cl 4.033618 4.110900 5.814130 4.922724 3.578547 15 Cl 4.027211 4.935816 3.576785 4.082333 5.804697 16 Cl 4.125240 3.728279 4.642749 5.377480 5.999896 17 Cl 4.081867 5.148074 5.181728 3.963187 5.938937 6 7 8 9 10 6 O 0.000000 7 O 4.514099 0.000000 8 O 4.323194 4.466519 0.000000 9 O 4.470455 6.458724 4.514880 0.000000 10 P 5.695657 4.177520 4.072955 4.081438 0.000000 11 P 4.066158 4.080958 5.694816 4.180089 3.676294 12 Cl 7.066625 6.028557 6.065489 4.368603 2.239218 13 Cl 7.125525 4.007755 5.340815 6.301716 2.236340 14 Cl 6.899937 5.711361 3.858613 4.597882 2.238952 15 Cl 3.851068 4.563456 6.886320 5.733075 5.748062 16 Cl 5.311473 6.303202 7.131231 4.016783 4.853647 17 Cl 6.070684 4.390587 7.070123 6.016044 4.074663 11 12 13 14 15 11 P 0.000000 12 Cl 4.087847 0.000000 13 Cl 4.825739 3.432687 0.000000 14 Cl 5.757915 3.402060 3.415372 0.000000 15 Cl 2.239636 6.311381 6.604584 7.796960 0.000000 16 Cl 2.235760 4.256883 6.307237 6.655830 3.415236 17 Cl 2.239122 4.059476 4.209633 6.296575 3.403874 16 17 16 Cl 0.000000 17 Cl 3.430781 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 0.000202 1.044005 0.001444 2 6 0 -0.104648 1.074810 2.056568 3 6 0 1.384626 2.501289 0.083849 4 6 0 0.105159 1.071660 -2.054016 5 6 0 -1.380586 2.504411 -0.084017 6 8 0 2.163773 3.379783 0.139646 7 8 0 0.161584 1.131650 -3.224016 8 8 0 -2.150236 3.391119 -0.141796 9 8 0 -0.163446 1.134743 3.226524 10 15 0 -1.839279 -0.668382 -0.029003 11 15 0 1.836520 -0.671734 0.031228 12 17 0 -1.614655 -2.485938 1.259457 13 17 0 -2.457630 -1.623304 -1.954356 14 17 0 -3.839998 0.025389 0.698122 15 17 0 3.823369 0.017575 -0.739002 16 17 0 2.490244 -1.600391 1.957069 17 17 0 1.593504 -2.507321 -1.227832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313265 0.1750682 0.1496185 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5687105127 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577063817 A.U. after 14 cycles Convg = 0.7409D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12222. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000176240 -0.000521739 -0.000005854 2 6 0.000033996 0.000053094 0.000469811 3 6 0.000021819 -0.000507894 0.000024773 4 6 0.000167384 0.000167478 -0.000607883 5 6 -0.000519826 0.000019134 -0.000026663 6 8 -0.000082609 0.000316935 -0.000000595 7 8 -0.000064824 -0.000063359 0.000431853 8 8 0.000394861 0.000043235 -0.000016564 9 8 -0.000040123 -0.000003158 -0.000340487 10 15 -0.000255888 0.000229592 0.000227410 11 15 0.000129006 0.000405252 -0.000036494 12 17 -0.000051016 -0.000081009 -0.000098348 13 17 0.000119286 0.000002071 -0.000031677 14 17 0.000154694 0.000048228 0.000009671 15 17 -0.000134021 -0.000071955 -0.000003359 16 17 -0.000040018 0.000019255 -0.000091475 17 17 -0.000008960 -0.000055160 0.000095881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607883 RMS 0.000222282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000585333 RMS 0.000167409 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.15D-05 DEPred=-1.73D-05 R= 6.65D-01 SS= 1.41D+00 RLast= 6.48D-02 DXNew= 1.7899D+00 1.9442D-01 Trust test= 6.65D-01 RLast= 6.48D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00231 0.04048 0.04371 0.04410 Eigenvalues --- 0.04426 0.04433 0.04508 0.04516 0.04555 Eigenvalues --- 0.04980 0.05550 0.07679 0.08185 0.09137 Eigenvalues --- 0.09251 0.09449 0.09774 0.10311 0.10824 Eigenvalues --- 0.11305 0.11356 0.11448 0.11578 0.11751 Eigenvalues --- 0.13712 0.13921 0.14203 0.14495 0.14921 Eigenvalues --- 0.15410 0.15666 0.17812 0.19692 0.24998 Eigenvalues --- 0.25000 0.25000 0.25238 0.25638 0.26069 Eigenvalues --- 0.27202 1.07564 1.08089 1.08502 1.16109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.24268682D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.73743 0.41958 -0.22169 0.06467 Iteration 1 RMS(Cart)= 0.00378352 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88911 -0.00013 0.00008 -0.00049 -0.00041 3.88869 R2 3.80164 -0.00010 0.00010 -0.00038 -0.00028 3.80136 R3 3.88967 -0.00018 0.00004 -0.00082 -0.00078 3.88889 R4 3.80143 -0.00004 0.00015 -0.00024 -0.00009 3.80135 R5 4.74953 -0.00017 0.00007 -0.00197 -0.00190 4.74763 R6 4.74946 -0.00016 0.00021 -0.00204 -0.00182 4.74764 R7 2.21658 0.00034 0.00005 0.00002 0.00007 2.21666 R8 2.22148 0.00030 0.00006 0.00002 0.00007 2.22156 R9 2.21645 0.00043 0.00007 0.00011 0.00018 2.21663 R10 2.22149 0.00030 0.00007 -0.00002 0.00005 2.22155 R11 4.23151 0.00013 0.00001 0.00106 0.00107 4.23257 R12 4.22607 0.00001 0.00000 -0.00002 -0.00002 4.22605 R13 4.23101 0.00015 0.00016 0.00104 0.00120 4.23221 R14 4.23230 0.00009 0.00018 0.00026 0.00043 4.23273 R15 4.22497 0.00008 0.00003 0.00088 0.00091 4.22589 R16 4.23133 0.00010 -0.00007 0.00079 0.00072 4.23205 A1 1.55411 -0.00001 -0.00017 0.00028 0.00011 1.55422 A2 1.56738 -0.00006 -0.00018 -0.00044 -0.00062 1.56677 A3 1.55580 0.00005 -0.00067 0.00110 0.00044 1.55624 A4 1.60641 -0.00008 0.00041 -0.00133 -0.00092 1.60549 A5 1.56688 -0.00002 0.00037 -0.00062 -0.00025 1.56663 A6 1.51898 -0.00004 -0.00023 0.00036 0.00013 1.51912 A7 1.56202 -0.00038 -0.00072 -0.00042 -0.00114 1.56088 A8 1.55362 -0.00001 -0.00027 0.00062 0.00034 1.55396 A9 1.60518 -0.00003 0.00043 -0.00076 -0.00032 1.60486 A10 1.55455 0.00014 0.00003 0.00113 0.00116 1.55571 A11 1.56254 -0.00012 -0.00018 -0.00059 -0.00078 1.56176 A12 1.64063 0.00053 0.00117 0.00056 0.00172 1.64236 A13 2.06307 -0.00014 0.00046 -0.00102 -0.00055 2.06252 A14 2.09870 0.00026 0.00056 0.00150 0.00206 2.10076 A15 2.02524 -0.00001 -0.00131 0.00102 -0.00029 2.02495 A16 1.74826 -0.00002 0.00007 -0.00017 -0.00009 1.74817 A17 1.72570 0.00008 0.00013 -0.00043 -0.00029 1.72541 A18 1.73638 -0.00019 0.00008 -0.00134 -0.00126 1.73512 A19 2.01971 0.00032 -0.00056 0.00234 0.00178 2.02149 A20 2.10296 -0.00014 -0.00089 -0.00007 -0.00096 2.10200 A21 2.06425 -0.00002 0.00117 -0.00055 0.00062 2.06487 A22 1.73623 -0.00014 0.00031 -0.00135 -0.00104 1.73519 A23 1.72664 -0.00016 -0.00036 -0.00019 -0.00054 1.72609 A24 1.74729 0.00011 0.00037 -0.00052 -0.00015 1.74714 A25 3.16539 -0.00010 -0.00150 0.00036 -0.00114 3.16426 A26 3.17568 0.00032 0.00186 0.00115 0.00301 3.17869 A27 3.16916 -0.00023 -0.00324 0.00158 -0.00166 3.16750 A28 3.18398 -0.00059 -0.00334 -0.00271 -0.00606 3.17792 A29 3.10541 -0.00001 0.00067 -0.00126 -0.00059 3.10482 A30 3.15068 0.00000 -0.00059 0.00113 0.00054 3.15122 A31 3.17521 -0.00003 -0.00055 0.00029 -0.00026 3.17495 A32 3.15112 -0.00003 0.00000 -0.00048 -0.00048 3.15064 D1 -0.89636 0.00002 -0.00172 0.00028 -0.00145 -0.89781 D2 -3.04308 -0.00006 -0.00290 0.00007 -0.00283 -3.04591 D3 1.14890 0.00000 -0.00226 -0.00029 -0.00256 1.14635 D4 2.26600 0.00009 -0.00127 0.00011 -0.00116 2.26484 D5 0.11928 0.00002 -0.00245 -0.00009 -0.00254 0.11673 D6 -1.97193 0.00008 -0.00181 -0.00046 -0.00227 -1.97420 D7 -2.46386 0.00008 -0.00156 0.00071 -0.00084 -2.46471 D8 1.67260 0.00000 -0.00274 0.00051 -0.00222 1.67037 D9 -0.41860 0.00007 -0.00210 0.00015 -0.00195 -0.42055 D10 0.70910 -0.00006 -0.00138 -0.00099 -0.00236 0.70673 D11 -1.43763 -0.00014 -0.00256 -0.00119 -0.00375 -1.44137 D12 2.75436 -0.00008 -0.00192 -0.00155 -0.00347 2.75089 D13 -1.99254 0.00006 -0.00186 0.00377 0.00190 -1.99064 D14 0.09699 0.00003 -0.00273 0.00395 0.00122 0.09820 D15 2.24781 0.00003 -0.00185 0.00249 0.00064 2.24845 D16 -0.43876 0.00004 -0.00206 0.00404 0.00198 -0.43678 D17 1.65077 0.00001 -0.00293 0.00423 0.00129 1.65206 D18 -2.48159 0.00001 -0.00205 0.00277 0.00072 -2.48087 D19 1.12826 0.00002 -0.00169 0.00342 0.00173 1.13000 D20 -3.06540 -0.00001 -0.00256 0.00361 0.00105 -3.06435 D21 -0.91457 -0.00001 -0.00167 0.00214 0.00047 -0.91410 D22 2.73239 -0.00001 -0.00126 0.00273 0.00147 2.73386 D23 -1.46127 -0.00003 -0.00214 0.00292 0.00078 -1.46048 D24 0.68956 -0.00003 -0.00125 0.00146 0.00021 0.68977 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.015683 0.001800 NO RMS Displacement 0.003783 0.001200 NO Predicted change in Energy=-5.431486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008922 1.014109 -0.034488 2 6 0 0.007128 1.080094 -2.091236 3 6 0 -1.345401 2.501412 -0.018961 4 6 0 0.012116 1.007143 2.023409 5 6 0 1.424269 2.443073 0.002014 6 8 0 -2.104195 3.399331 -0.019106 7 8 0 0.016959 1.045876 3.195749 8 8 0 2.220612 3.307303 0.033030 9 8 0 0.004836 1.159603 -3.261540 10 15 0 1.809739 -0.735178 -0.128758 11 15 0 -1.864999 -0.658927 0.000661 12 17 0 1.477427 -2.525821 -1.432519 13 17 0 2.513234 -1.735443 1.743604 14 17 0 3.783272 -0.070200 -0.952603 15 17 0 -3.796062 0.057374 0.880948 16 17 0 -2.635479 -1.537094 -1.906161 17 17 0 -1.601781 -2.523054 1.213557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057808 0.000000 3 C 2.011592 2.853735 0.000000 4 C 2.057911 4.115295 2.871754 0.000000 5 C 2.011586 2.871881 2.770364 2.853438 0.000000 6 O 3.186657 3.759026 1.175597 3.791201 3.655808 7 O 3.230403 5.287106 3.782720 1.172990 3.759339 8 O 3.186671 3.791106 3.656311 3.758963 1.175593 9 O 3.230333 1.173004 3.760041 5.287153 3.783235 10 P 2.512337 3.224273 4.521336 3.301356 3.204211 11 P 2.512342 3.302285 3.202827 3.223485 4.521248 12 Cl 4.079473 3.949469 5.936293 5.154843 5.172100 13 Cl 4.122284 5.377156 5.995551 3.722318 4.656069 14 Cl 4.032912 4.108397 5.812759 4.923305 3.576693 15 Cl 4.028805 4.933973 3.576157 4.087725 5.806543 16 Cl 4.123670 3.723882 4.640620 5.378143 5.997034 17 Cl 4.082096 5.147128 5.179777 3.965201 5.940306 6 7 8 9 10 6 O 0.000000 7 O 4.513684 0.000000 8 O 4.326100 4.469109 0.000000 9 O 4.469650 6.458302 4.514031 0.000000 10 P 5.694302 4.175951 4.066528 4.081935 0.000000 11 P 4.065349 4.081263 5.694229 4.176756 3.677807 12 Cl 7.066341 6.025849 6.060157 4.369919 2.239782 13 Cl 7.126970 4.009470 5.333009 6.302763 2.236330 14 Cl 6.897198 5.713106 3.849794 4.595670 2.239587 15 Cl 3.852427 4.568869 6.890673 5.729044 5.750882 16 Cl 5.311453 6.303701 7.128132 4.010050 4.854090 17 Cl 6.070134 4.391659 7.070884 6.014123 4.078820 11 12 13 14 15 11 P 0.000000 12 Cl 4.087923 0.000000 13 Cl 4.833804 3.432980 0.000000 14 Cl 5.758323 3.402545 3.414025 0.000000 15 Cl 2.239865 6.311474 6.615555 7.799006 0.000000 16 Cl 2.236244 4.256514 6.314219 6.652926 3.414272 17 Cl 2.239503 4.059956 4.223106 6.301392 3.403543 16 17 16 Cl 0.000000 17 Cl 3.431222 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 0.000004 1.042827 0.000457 2 6 0 -0.102326 1.072987 2.055497 3 6 0 1.384099 2.500302 0.081385 4 6 0 0.102227 1.071713 -2.054711 5 6 0 -1.381462 2.502720 -0.081644 6 8 0 2.160469 3.381331 0.136753 7 8 0 0.158335 1.130919 -3.224861 8 8 0 -2.156948 3.384511 -0.137188 9 8 0 -0.158406 1.132068 3.225669 10 15 0 -1.839408 -0.668168 -0.029416 11 15 0 1.837921 -0.669792 0.029849 12 17 0 -1.611869 -2.488026 1.256263 13 17 0 -2.466667 -1.620156 -1.953328 14 17 0 -3.838287 0.025244 0.705033 15 17 0 3.826129 0.019445 -0.737598 16 17 0 2.491075 -1.597565 1.956871 17 17 0 1.598399 -2.506370 -1.229113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315194 0.1749204 0.1495790 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6049597636 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577069970 A.U. after 13 cycles Convg = 0.8661D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000007585 -0.000133266 0.000063046 2 6 -0.000068662 -0.000024360 0.000236255 3 6 0.000054152 -0.000166395 -0.000058514 4 6 0.000048820 0.000020080 -0.000286319 5 6 -0.000014214 -0.000209906 -0.000018333 6 8 -0.000111519 0.000141981 0.000035736 7 8 -0.000010320 -0.000007302 0.000244048 8 8 0.000087037 0.000157421 -0.000004782 9 8 0.000019753 0.000022317 -0.000212421 10 15 -0.000021922 0.000034510 0.000050702 11 15 -0.000012562 0.000086544 -0.000065076 12 17 -0.000040746 0.000001641 -0.000022732 13 17 0.000025706 0.000024914 -0.000017490 14 17 0.000053044 0.000032481 0.000017021 15 17 -0.000037553 -0.000023533 -0.000008796 16 17 0.000005210 0.000048201 -0.000027093 17 17 0.000016191 -0.000005330 0.000074748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286319 RMS 0.000094284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243594 RMS 0.000073670 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.15D-06 DEPred=-5.43D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.7899D+00 3.9391D-02 Trust test= 1.13D+00 RLast= 1.31D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00226 0.04139 0.04308 0.04412 Eigenvalues --- 0.04427 0.04431 0.04476 0.04570 0.04872 Eigenvalues --- 0.05097 0.05545 0.08041 0.08148 0.09238 Eigenvalues --- 0.09404 0.09629 0.09781 0.10588 0.10809 Eigenvalues --- 0.11303 0.11353 0.11509 0.11696 0.11715 Eigenvalues --- 0.13703 0.13909 0.14053 0.14475 0.15051 Eigenvalues --- 0.15481 0.15809 0.17541 0.19279 0.24991 Eigenvalues --- 0.25000 0.25050 0.25112 0.25533 0.25942 Eigenvalues --- 0.27100 1.07565 1.08098 1.08510 1.16128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.51303865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21162 -0.13004 -0.14013 0.03335 0.02520 Iteration 1 RMS(Cart)= 0.00363605 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88869 -0.00002 -0.00021 0.00021 0.00000 3.88869 R2 3.80136 0.00002 -0.00007 0.00030 0.00022 3.80158 R3 3.88889 -0.00004 -0.00034 0.00013 -0.00022 3.88867 R4 3.80135 0.00001 -0.00006 0.00031 0.00024 3.80159 R5 4.74763 -0.00005 -0.00069 -0.00040 -0.00110 4.74653 R6 4.74764 -0.00005 -0.00063 -0.00045 -0.00108 4.74656 R7 2.21666 0.00021 0.00000 0.00012 0.00012 2.21678 R8 2.22156 0.00018 0.00001 0.00008 0.00010 2.22165 R9 2.21663 0.00024 0.00004 0.00014 0.00018 2.21681 R10 2.22155 0.00017 0.00000 0.00008 0.00008 2.22163 R11 4.23257 0.00002 0.00046 -0.00017 0.00030 4.23287 R12 4.22605 -0.00002 0.00003 -0.00038 -0.00035 4.22570 R13 4.23221 0.00005 0.00045 0.00007 0.00052 4.23272 R14 4.23273 0.00002 0.00010 -0.00004 0.00006 4.23279 R15 4.22589 0.00000 0.00045 -0.00036 0.00010 4.22598 R16 4.23205 0.00005 0.00033 0.00008 0.00041 4.23246 A1 1.55422 -0.00001 0.00005 -0.00015 -0.00010 1.55411 A2 1.56677 -0.00001 -0.00025 -0.00012 -0.00037 1.56640 A3 1.55624 0.00002 0.00013 0.00048 0.00060 1.55684 A4 1.60549 -0.00006 -0.00029 -0.00065 -0.00095 1.60454 A5 1.56663 0.00001 -0.00007 -0.00009 -0.00015 1.56647 A6 1.51912 0.00008 0.00010 0.00036 0.00046 1.51957 A7 1.56088 -0.00013 -0.00030 -0.00030 -0.00060 1.56027 A8 1.55396 0.00001 0.00013 0.00015 0.00028 1.55425 A9 1.60486 -0.00002 -0.00012 -0.00024 -0.00036 1.60450 A10 1.55571 0.00006 0.00041 0.00060 0.00101 1.55672 A11 1.56176 -0.00016 -0.00043 -0.00035 -0.00077 1.56098 A12 1.64236 0.00020 0.00061 0.00026 0.00087 1.64322 A13 2.06252 -0.00010 -0.00019 -0.00048 -0.00066 2.06186 A14 2.10076 0.00005 0.00082 -0.00006 0.00077 2.10152 A15 2.02495 -0.00001 -0.00005 0.00031 0.00026 2.02521 A16 1.74817 0.00005 -0.00008 0.00028 0.00020 1.74837 A17 1.72541 0.00008 -0.00023 0.00041 0.00017 1.72558 A18 1.73512 -0.00004 -0.00047 -0.00038 -0.00086 1.73426 A19 2.02149 0.00012 0.00064 0.00073 0.00137 2.02286 A20 2.10200 -0.00011 -0.00030 -0.00017 -0.00047 2.10153 A21 2.06487 -0.00007 0.00034 -0.00079 -0.00045 2.06442 A22 1.73519 -0.00003 -0.00047 -0.00024 -0.00071 1.73448 A23 1.72609 -0.00004 -0.00025 0.00001 -0.00024 1.72585 A24 1.74714 0.00014 -0.00011 0.00054 0.00042 1.74756 A25 3.16426 0.00005 -0.00066 0.00155 0.00088 3.16514 A26 3.17869 0.00001 -0.00026 0.00129 0.00102 3.17972 A27 3.16750 -0.00004 -0.00041 -0.00113 -0.00155 3.16595 A28 3.17792 0.00009 -0.00003 0.00109 0.00105 3.17897 A29 3.10482 0.00001 -0.00033 0.00051 0.00018 3.10499 A30 3.15122 -0.00006 0.00008 -0.00157 -0.00150 3.14972 A31 3.17495 -0.00001 0.00003 -0.00017 -0.00014 3.17481 A32 3.15064 -0.00002 -0.00005 -0.00073 -0.00077 3.14987 D1 -0.89781 0.00002 -0.00019 0.00101 0.00082 -0.89699 D2 -3.04591 0.00000 -0.00072 0.00114 0.00042 -3.04550 D3 1.14635 0.00003 -0.00071 0.00146 0.00074 1.14709 D4 2.26484 0.00002 -0.00006 0.00099 0.00093 2.26576 D5 0.11673 0.00000 -0.00059 0.00111 0.00052 0.11725 D6 -1.97420 0.00003 -0.00058 0.00143 0.00085 -1.97335 D7 -2.46471 0.00003 0.00005 0.00113 0.00119 -2.46352 D8 1.67037 0.00001 -0.00048 0.00126 0.00078 1.67116 D9 -0.42055 0.00004 -0.00047 0.00158 0.00111 -0.41944 D10 0.70673 -0.00004 -0.00049 0.00039 -0.00010 0.70664 D11 -1.44137 -0.00006 -0.00102 0.00052 -0.00050 -1.44187 D12 2.75089 -0.00003 -0.00101 0.00084 -0.00017 2.75071 D13 -1.99064 0.00003 0.00085 0.00417 0.00502 -1.98562 D14 0.09820 0.00001 0.00052 0.00436 0.00487 0.10307 D15 2.24845 0.00003 0.00038 0.00418 0.00456 2.25302 D16 -0.43678 0.00001 0.00089 0.00401 0.00491 -0.43187 D17 1.65206 -0.00001 0.00056 0.00420 0.00476 1.65682 D18 -2.48087 0.00001 0.00042 0.00403 0.00445 -2.47642 D19 1.13000 0.00002 0.00083 0.00392 0.00475 1.13475 D20 -3.06435 0.00000 0.00049 0.00411 0.00460 -3.05974 D21 -0.91410 0.00002 0.00036 0.00394 0.00430 -0.90980 D22 2.73386 0.00000 0.00073 0.00373 0.00445 2.73832 D23 -1.46048 -0.00002 0.00039 0.00392 0.00431 -1.45618 D24 0.68977 0.00001 0.00026 0.00374 0.00400 0.69377 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.016630 0.001800 NO RMS Displacement 0.003636 0.001200 NO Predicted change in Energy=-1.162729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008936 1.013486 -0.033811 2 6 0 0.005190 1.079888 -2.090544 3 6 0 -1.345583 2.500755 -0.016900 4 6 0 0.013854 1.006606 2.023969 5 6 0 1.424940 2.442026 0.000875 6 8 0 -2.103554 3.399435 -0.014894 7 8 0 0.018416 1.044101 3.196445 8 8 0 2.220747 3.306868 0.030192 9 8 0 0.002690 1.160202 -3.260856 10 15 0 1.809961 -0.734727 -0.128593 11 15 0 -1.865428 -0.658216 0.000427 12 17 0 1.477022 -2.524591 -1.433531 13 17 0 2.515280 -1.735738 1.742461 14 17 0 3.783722 -0.069241 -0.952226 15 17 0 -3.800153 0.058779 0.872148 16 17 0 -2.629946 -1.540829 -1.906801 17 17 0 -1.605495 -2.519206 1.219239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057808 0.000000 3 C 2.011710 2.853672 0.000000 4 C 2.057797 4.115174 2.871533 0.000000 5 C 2.011715 2.871436 2.771203 2.853858 0.000000 6 O 3.186804 3.759709 1.175648 3.790252 3.656111 7 O 3.230415 5.287126 3.782582 1.173084 3.760874 8 O 3.186817 3.790205 3.656604 3.759884 1.175636 9 O 3.230385 1.173067 3.760076 5.287068 3.782163 10 P 2.511757 3.224791 4.520872 3.300267 3.202618 11 P 2.511772 3.300360 3.201505 3.224601 4.520843 12 Cl 4.078294 3.948446 5.935322 5.154078 5.169866 13 Cl 4.122515 5.377753 5.995789 3.722476 4.655714 14 Cl 4.032963 4.110179 5.812872 4.922102 3.574733 15 Cl 4.030061 4.929588 3.574712 4.095329 5.808665 16 Cl 4.122659 3.721003 4.642813 5.378667 5.995370 17 Cl 4.081229 5.148052 5.176447 3.962477 5.939846 6 7 8 9 10 6 O 0.000000 7 O 4.512544 0.000000 8 O 4.325527 4.471637 0.000000 9 O 4.470648 6.458364 4.512089 0.000000 10 P 5.693840 4.174895 4.065519 4.082653 0.000000 11 P 4.064660 4.081824 5.693822 4.175221 3.678449 12 Cl 7.065913 6.024930 6.058178 4.369263 2.239939 13 Cl 7.126845 4.009477 5.333525 6.303392 2.236144 14 Cl 6.897123 5.712139 3.847875 4.597553 2.239860 15 Cl 3.850360 4.577629 6.892766 5.723327 5.753653 16 Cl 5.316258 6.303873 7.126102 4.007469 4.850217 17 Cl 6.066420 4.386751 7.070863 6.016274 4.082445 11 12 13 14 15 11 P 0.000000 12 Cl 4.087978 0.000000 13 Cl 4.835942 3.433249 0.000000 14 Cl 5.759109 3.403125 3.412843 0.000000 15 Cl 2.239898 6.311777 6.622872 7.801275 0.000000 16 Cl 2.236294 4.249583 6.310979 6.649204 3.413310 17 Cl 2.239722 4.066833 4.227099 6.305652 3.403381 16 17 16 Cl 0.000000 17 Cl 3.432033 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 -0.000108 1.042121 -0.000112 2 6 0 -0.099901 1.072133 2.055056 3 6 0 1.384122 2.499709 0.079417 4 6 0 0.099807 1.071651 -2.055270 5 6 0 -1.382510 2.501446 -0.079686 6 8 0 2.159717 3.381622 0.132609 7 8 0 0.155839 1.129914 -3.225566 8 8 0 -2.157644 3.383738 -0.133057 9 8 0 -0.155435 1.131716 3.225292 10 15 0 -1.839558 -0.667993 -0.029370 11 15 0 1.838423 -0.669002 0.029292 12 17 0 -1.610880 -2.487402 1.257012 13 17 0 -2.469162 -1.620298 -1.952143 14 17 0 -3.838508 0.025540 0.705602 15 17 0 3.829576 0.021100 -0.729793 16 17 0 2.486153 -1.601508 1.955919 17 17 0 1.602388 -2.502122 -1.235742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316091 0.1748643 0.1495726 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6205799415 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071301 A.U. after 13 cycles Convg = 0.4279D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000007757 -0.000007112 -0.000002314 2 6 0.000013040 -0.000021226 0.000079555 3 6 0.000083594 0.000025517 0.000038052 4 6 -0.000045096 -0.000075802 -0.000073443 5 6 -0.000047119 -0.000023096 -0.000028431 6 8 -0.000064599 0.000004976 -0.000013746 7 8 0.000032926 0.000036818 0.000056203 8 8 0.000044421 0.000031589 0.000008059 9 8 -0.000012727 0.000005961 -0.000067192 10 15 0.000046860 -0.000040607 -0.000030011 11 15 -0.000066721 -0.000029217 -0.000023438 12 17 -0.000019582 0.000016408 0.000008101 13 17 -0.000005103 0.000003018 0.000020966 14 17 0.000004676 0.000025924 0.000001824 15 17 -0.000018984 0.000001583 0.000006237 16 17 0.000024023 0.000031840 -0.000013362 17 17 0.000022634 0.000013424 0.000032940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083594 RMS 0.000036262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104383 RMS 0.000034471 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.33D-06 DEPred=-1.16D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.7899D+00 5.0258D-02 Trust test= 1.14D+00 RLast= 1.68D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00220 0.04067 0.04291 0.04425 Eigenvalues --- 0.04429 0.04456 0.04516 0.04713 0.05012 Eigenvalues --- 0.05523 0.06159 0.07918 0.08211 0.09237 Eigenvalues --- 0.09420 0.09591 0.09763 0.10645 0.10966 Eigenvalues --- 0.11285 0.11382 0.11530 0.11647 0.11819 Eigenvalues --- 0.13686 0.13886 0.13941 0.14499 0.15387 Eigenvalues --- 0.15485 0.15927 0.17077 0.19450 0.23778 Eigenvalues --- 0.24999 0.25000 0.25259 0.25755 0.26348 Eigenvalues --- 0.26931 1.07566 1.08102 1.08528 1.12442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.20947771D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95049 0.22936 -0.10533 -0.13193 0.05741 Iteration 1 RMS(Cart)= 0.00296386 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88869 -0.00001 -0.00015 0.00009 -0.00006 3.88863 R2 3.80158 0.00001 -0.00009 0.00021 0.00012 3.80170 R3 3.88867 -0.00002 -0.00022 0.00007 -0.00016 3.88852 R4 3.80159 0.00000 -0.00008 0.00020 0.00012 3.80171 R5 4.74653 0.00002 -0.00043 0.00020 -0.00024 4.74630 R6 4.74656 0.00002 -0.00042 0.00019 -0.00023 4.74633 R7 2.21678 0.00007 0.00000 0.00007 0.00007 2.21684 R8 2.22165 0.00005 0.00001 0.00004 0.00004 2.22170 R9 2.21681 0.00006 0.00002 0.00006 0.00008 2.21689 R10 2.22163 0.00005 0.00000 0.00005 0.00005 2.22168 R11 4.23287 -0.00002 0.00028 -0.00032 -0.00004 4.23284 R12 4.22570 0.00002 0.00004 -0.00011 -0.00007 4.22563 R13 4.23272 0.00001 0.00028 -0.00012 0.00016 4.23289 R14 4.23279 0.00002 0.00008 0.00001 0.00009 4.23288 R15 4.22598 -0.00001 0.00028 -0.00037 -0.00009 4.22589 R16 4.23246 0.00001 0.00022 -0.00006 0.00015 4.23261 A1 1.55411 0.00002 0.00007 0.00004 0.00011 1.55422 A2 1.56640 0.00000 -0.00011 -0.00009 -0.00020 1.56619 A3 1.55684 0.00000 0.00014 0.00024 0.00038 1.55722 A4 1.60454 -0.00002 -0.00022 -0.00031 -0.00053 1.60401 A5 1.56647 0.00000 -0.00009 -0.00005 -0.00013 1.56634 A6 1.51957 -0.00004 0.00007 -0.00006 0.00001 1.51958 A7 1.56027 -0.00001 -0.00011 -0.00002 -0.00014 1.56014 A8 1.55425 0.00002 0.00012 0.00010 0.00023 1.55447 A9 1.60450 -0.00002 -0.00012 -0.00024 -0.00036 1.60414 A10 1.55672 0.00000 0.00021 0.00029 0.00051 1.55723 A11 1.56098 -0.00003 -0.00020 -0.00010 -0.00030 1.56068 A12 1.64322 0.00008 0.00023 0.00017 0.00039 1.64362 A13 2.06186 -0.00003 -0.00016 -0.00024 -0.00040 2.06146 A14 2.10152 -0.00003 0.00042 -0.00037 0.00005 2.10158 A15 2.02521 -0.00004 0.00009 0.00016 0.00025 2.02546 A16 1.74837 0.00004 -0.00006 0.00023 0.00017 1.74854 A17 1.72558 0.00005 -0.00013 0.00038 0.00025 1.72583 A18 1.73426 0.00003 -0.00028 0.00000 -0.00028 1.73398 A19 2.02286 0.00004 0.00041 0.00041 0.00083 2.02369 A20 2.10153 -0.00009 -0.00009 -0.00017 -0.00026 2.10126 A21 2.06442 -0.00007 0.00008 -0.00075 -0.00067 2.06374 A22 1.73448 0.00002 -0.00029 0.00005 -0.00023 1.73425 A23 1.72585 0.00001 -0.00009 0.00007 -0.00002 1.72583 A24 1.74756 0.00010 -0.00011 0.00053 0.00041 1.74797 A25 3.16514 -0.00002 -0.00017 -0.00036 -0.00053 3.16461 A26 3.17972 -0.00010 -0.00020 -0.00125 -0.00145 3.17827 A27 3.16595 0.00010 0.00031 0.00065 0.00096 3.16691 A28 3.17897 -0.00002 -0.00004 -0.00082 -0.00086 3.17811 A29 3.10499 -0.00001 -0.00031 0.00007 -0.00024 3.10475 A30 3.14972 0.00003 0.00028 -0.00036 -0.00008 3.14964 A31 3.17481 0.00001 0.00007 0.00012 0.00019 3.17500 A32 3.14987 0.00001 -0.00001 -0.00008 -0.00009 3.14978 D1 -0.89699 0.00001 -0.00009 0.00093 0.00084 -0.89614 D2 -3.04550 0.00001 -0.00027 0.00121 0.00095 -3.04455 D3 1.14709 0.00002 -0.00032 0.00140 0.00107 1.14816 D4 2.26576 -0.00001 -0.00009 0.00092 0.00083 2.26659 D5 0.11725 -0.00001 -0.00027 0.00120 0.00093 0.11818 D6 -1.97335 0.00000 -0.00033 0.00139 0.00106 -1.97229 D7 -2.46352 0.00001 0.00002 0.00102 0.00105 -2.46247 D8 1.67116 0.00001 -0.00016 0.00130 0.00115 1.67231 D9 -0.41944 0.00002 -0.00021 0.00149 0.00128 -0.41817 D10 0.70664 -0.00002 -0.00031 0.00064 0.00033 0.70697 D11 -1.44187 -0.00001 -0.00049 0.00092 0.00044 -1.44144 D12 2.75071 -0.00001 -0.00054 0.00111 0.00056 2.75128 D13 -1.98562 0.00000 0.00050 0.00340 0.00390 -1.98172 D14 0.10307 0.00000 0.00039 0.00372 0.00411 0.10718 D15 2.25302 0.00000 0.00021 0.00356 0.00377 2.25679 D16 -0.43187 0.00001 0.00056 0.00344 0.00401 -0.42786 D17 1.65682 0.00001 0.00046 0.00376 0.00422 1.66104 D18 -2.47642 0.00001 0.00028 0.00361 0.00388 -2.47254 D19 1.13475 0.00001 0.00048 0.00339 0.00387 1.13862 D20 -3.05974 0.00001 0.00037 0.00371 0.00408 -3.05566 D21 -0.90980 0.00002 0.00019 0.00356 0.00375 -0.90606 D22 2.73832 -0.00001 0.00037 0.00318 0.00354 2.74186 D23 -1.45618 0.00000 0.00026 0.00349 0.00376 -1.45242 D24 0.69377 0.00000 0.00008 0.00334 0.00342 0.69718 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012884 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-4.713124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008932 1.013338 -0.033484 2 6 0 0.003922 1.080290 -2.090162 3 6 0 -1.345427 2.500824 -0.015122 4 6 0 0.015052 1.005914 2.024208 5 6 0 1.425203 2.441723 0.000298 6 8 0 -2.104591 3.398523 -0.012176 7 8 0 0.021058 1.043955 3.196701 8 8 0 2.221913 3.305787 0.028985 9 8 0 0.000099 1.160687 -3.260501 10 15 0 1.810096 -0.734519 -0.128876 11 15 0 -1.865781 -0.657800 0.000139 12 17 0 1.476891 -2.523287 -1.435216 13 17 0 2.514996 -1.736774 1.741627 14 17 0 3.784402 -0.068665 -0.951140 15 17 0 -3.803211 0.059951 0.865330 16 17 0 -2.625292 -1.544581 -1.907100 17 17 0 -1.607663 -2.515765 1.224088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057774 0.000000 3 C 2.011775 2.853849 0.000000 4 C 2.057714 4.115057 2.871327 0.000000 5 C 2.011777 2.871161 2.771303 2.854170 0.000000 6 O 3.186932 3.760061 1.175671 3.790029 3.657194 7 O 3.230352 5.287015 3.782268 1.173125 3.760634 8 O 3.186928 3.789869 3.657298 3.760395 1.175660 9 O 3.230391 1.173103 3.760172 5.286996 3.782167 10 P 2.511633 3.225281 4.520808 3.299555 3.202084 11 P 2.511649 3.299409 3.201235 3.225265 4.520798 12 Cl 4.077680 3.947703 5.934967 5.153625 5.168626 13 Cl 4.122438 5.378099 5.995520 3.721815 4.656148 14 Cl 4.033237 4.112116 5.813222 4.920917 3.573948 15 Cl 4.031036 4.926488 3.574040 4.100851 5.810115 16 Cl 4.122199 3.719707 4.645744 5.378813 5.994606 17 Cl 4.080372 5.149084 5.174029 3.959245 5.939076 6 7 8 9 10 6 O 0.000000 7 O 4.512124 0.000000 8 O 4.327694 4.471473 0.000000 9 O 4.470933 6.458290 4.512054 0.000000 10 P 5.693894 4.174097 4.064306 4.083499 0.000000 11 P 4.063365 4.083398 5.693865 4.173747 3.678941 12 Cl 7.065401 6.024891 6.056158 4.368552 2.239920 13 Cl 7.126548 4.008667 5.333523 6.304068 2.236109 14 Cl 6.898064 5.710102 3.845640 4.600587 2.239947 15 Cl 3.847258 4.585694 6.894712 5.718327 5.755767 16 Cl 5.319413 6.304956 7.125300 4.005352 4.846747 17 Cl 6.062516 4.383554 7.069964 6.017701 4.084658 11 12 13 14 15 11 P 0.000000 12 Cl 4.088244 0.000000 13 Cl 4.836132 3.433453 0.000000 14 Cl 5.759912 3.403543 3.412474 0.000000 15 Cl 2.239946 6.312298 6.626904 7.803075 0.000000 16 Cl 2.236246 4.243636 6.306561 6.646530 3.412973 17 Cl 2.239802 4.072643 4.227409 6.308271 3.403448 16 17 16 Cl 0.000000 17 Cl 3.432653 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 -0.000131 1.041913 -0.000147 2 6 0 -0.098132 1.071606 2.055078 3 6 0 1.384001 2.499748 0.078175 4 6 0 0.098049 1.071767 -2.055300 5 6 0 -1.382903 2.501072 -0.077890 6 8 0 2.160808 3.380669 0.130636 7 8 0 0.152354 1.131087 -3.225666 8 8 0 -2.159021 3.382599 -0.130135 9 8 0 -0.152049 1.130763 3.225447 10 15 0 -1.839712 -0.667883 -0.029032 11 15 0 1.838775 -0.668633 0.028736 12 17 0 -1.610450 -2.486749 1.257983 13 17 0 -2.469414 -1.620680 -1.951488 14 17 0 -3.838961 0.025705 0.705340 15 17 0 3.832106 0.022405 -0.723897 16 17 0 2.481926 -1.605969 1.954498 17 17 0 1.604600 -2.498165 -1.241968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316665 0.1748321 0.1495756 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6292064566 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071655 A.U. after 12 cycles Convg = 0.5608D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000017593 0.000158136 -0.000031053 2 6 -0.000011092 -0.000027990 -0.000001536 3 6 -0.000047657 -0.000033394 0.000026037 4 6 -0.000002452 -0.000018856 0.000027205 5 6 0.000045689 -0.000052370 0.000005305 6 8 0.000033670 0.000007978 -0.000011290 7 8 0.000004723 0.000003811 -0.000020330 8 8 -0.000031764 0.000020968 0.000001047 9 8 0.000007247 0.000008999 0.000003465 10 15 0.000042423 -0.000056361 -0.000044830 11 15 -0.000061888 -0.000053898 0.000006011 12 17 -0.000000825 0.000002463 0.000010547 13 17 -0.000011925 -0.000003995 0.000024039 14 17 -0.000018854 0.000016306 -0.000003834 15 17 -0.000000559 0.000003555 0.000006005 16 17 0.000021966 0.000016496 -0.000007904 17 17 0.000013706 0.000008153 0.000011115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158136 RMS 0.000033453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083479 RMS 0.000023692 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -3.54D-07 DEPred=-4.71D-07 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.40D-02 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00218 0.04173 0.04306 0.04428 Eigenvalues --- 0.04441 0.04475 0.04544 0.04953 0.05074 Eigenvalues --- 0.05493 0.07244 0.08109 0.09236 0.09400 Eigenvalues --- 0.09439 0.09667 0.09897 0.10509 0.10965 Eigenvalues --- 0.11329 0.11376 0.11391 0.11662 0.11797 Eigenvalues --- 0.13674 0.13767 0.13934 0.14545 0.15389 Eigenvalues --- 0.15499 0.15942 0.16841 0.19124 0.21251 Eigenvalues --- 0.24999 0.25002 0.25560 0.25986 0.26443 Eigenvalues --- 0.28125 1.07553 1.08102 1.08500 1.13738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.37565041D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90157 0.23503 -0.21270 0.05985 0.01625 Iteration 1 RMS(Cart)= 0.00125106 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88863 0.00000 0.00004 -0.00012 -0.00008 3.88855 R2 3.80170 -0.00001 0.00004 -0.00010 -0.00006 3.80164 R3 3.88852 0.00001 0.00004 -0.00008 -0.00004 3.88847 R4 3.80171 -0.00001 0.00002 -0.00010 -0.00007 3.80163 R5 4.74630 0.00004 0.00003 0.00029 0.00032 4.74662 R6 4.74633 0.00004 0.00003 0.00029 0.00032 4.74665 R7 2.21684 0.00000 0.00002 0.00001 0.00003 2.21687 R8 2.22170 -0.00002 0.00002 -0.00001 0.00001 2.22171 R9 2.21689 -0.00002 0.00002 -0.00001 0.00001 2.21690 R10 2.22168 -0.00001 0.00002 0.00000 0.00002 2.22169 R11 4.23284 -0.00001 -0.00004 -0.00005 -0.00010 4.23274 R12 4.22563 0.00002 -0.00002 0.00015 0.00013 4.22576 R13 4.23289 -0.00001 -0.00001 -0.00005 -0.00006 4.23283 R14 4.23288 0.00000 0.00000 0.00006 0.00007 4.23295 R15 4.22589 -0.00001 -0.00005 -0.00006 -0.00010 4.22579 R16 4.23261 0.00000 0.00000 0.00003 0.00003 4.23264 A1 1.55422 0.00001 -0.00003 0.00018 0.00014 1.55437 A2 1.56619 0.00001 0.00002 -0.00001 0.00001 1.56621 A3 1.55722 -0.00001 -0.00005 0.00009 0.00004 1.55726 A4 1.60401 0.00000 0.00002 -0.00011 -0.00010 1.60392 A5 1.56634 0.00000 0.00004 -0.00004 0.00000 1.56634 A6 1.51958 0.00004 0.00004 0.00005 0.00009 1.51967 A7 1.56014 0.00001 -0.00003 0.00003 0.00000 1.56014 A8 1.55447 0.00000 -0.00002 0.00003 0.00001 1.55449 A9 1.60414 -0.00001 0.00004 -0.00022 -0.00018 1.60396 A10 1.55723 -0.00001 -0.00002 0.00010 0.00008 1.55731 A11 1.56068 0.00000 -0.00003 0.00000 -0.00003 1.56066 A12 1.64362 -0.00005 0.00002 -0.00009 -0.00007 1.64354 A13 2.06146 0.00002 0.00002 -0.00002 0.00001 2.06147 A14 2.10158 -0.00004 -0.00005 -0.00021 -0.00026 2.10132 A15 2.02546 -0.00005 -0.00008 0.00000 -0.00007 2.02539 A16 1.74854 0.00001 0.00003 0.00004 0.00008 1.74862 A17 1.72583 0.00002 0.00006 0.00015 0.00021 1.72605 A18 1.73398 0.00005 0.00003 0.00010 0.00013 1.73411 A19 2.02369 0.00001 -0.00011 0.00033 0.00023 2.02392 A20 2.10126 -0.00006 -0.00004 -0.00021 -0.00024 2.10102 A21 2.06374 -0.00003 0.00004 -0.00039 -0.00036 2.06339 A22 1.73425 0.00003 0.00005 0.00007 0.00013 1.73438 A23 1.72583 0.00001 0.00000 0.00006 0.00006 1.72589 A24 1.74797 0.00006 0.00008 0.00022 0.00030 1.74828 A25 3.16461 0.00003 0.00026 -0.00035 -0.00008 3.16453 A26 3.17827 0.00007 0.00016 0.00077 0.00093 3.17920 A27 3.16691 0.00001 -0.00023 0.00043 0.00020 3.16711 A28 3.17811 0.00008 0.00054 0.00026 0.00079 3.17890 A29 3.10475 0.00000 0.00013 -0.00026 -0.00014 3.10462 A30 3.14964 0.00002 -0.00021 0.00066 0.00044 3.15008 A31 3.17500 0.00000 -0.00006 0.00014 0.00009 3.17509 A32 3.14978 0.00000 -0.00005 0.00008 0.00003 3.14981 D1 -0.89614 0.00000 -0.00005 -0.00012 -0.00017 -0.89631 D2 -3.04455 0.00001 -0.00008 0.00005 -0.00004 -3.04459 D3 1.14816 0.00001 -0.00001 0.00008 0.00007 1.14824 D4 2.26659 -0.00001 -0.00006 -0.00014 -0.00020 2.26639 D5 0.11818 -0.00001 -0.00009 0.00002 -0.00007 0.11811 D6 -1.97229 0.00000 -0.00002 0.00006 0.00004 -1.97225 D7 -2.46247 -0.00001 -0.00008 -0.00011 -0.00018 -2.46266 D8 1.67231 -0.00001 -0.00011 0.00005 -0.00005 1.67225 D9 -0.41817 0.00000 -0.00003 0.00009 0.00006 -0.41811 D10 0.70697 0.00000 -0.00004 -0.00022 -0.00026 0.70671 D11 -1.44144 0.00000 -0.00007 -0.00006 -0.00013 -1.44157 D12 2.75128 0.00001 0.00000 -0.00002 -0.00002 2.75126 D13 -1.98172 -0.00001 -0.00003 0.00161 0.00158 -1.98014 D14 0.10718 0.00000 -0.00009 0.00185 0.00176 0.10894 D15 2.25679 -0.00001 0.00003 0.00156 0.00160 2.25839 D16 -0.42786 0.00000 -0.00007 0.00179 0.00172 -0.42614 D17 1.66104 0.00001 -0.00013 0.00203 0.00190 1.66294 D18 -2.47254 0.00000 0.00000 0.00175 0.00174 -2.47079 D19 1.13862 0.00001 -0.00003 0.00175 0.00172 1.14034 D20 -3.05566 0.00001 -0.00008 0.00198 0.00190 -3.05376 D21 -0.90606 0.00001 0.00004 0.00170 0.00174 -0.90431 D22 2.74186 0.00000 0.00001 0.00153 0.00155 2.74341 D23 -1.45242 0.00000 -0.00004 0.00177 0.00173 -1.45069 D24 0.69718 0.00000 0.00008 0.00149 0.00157 0.69875 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005124 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-1.489357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008886 1.013376 -0.033428 2 6 0 0.003534 1.080587 -2.090053 3 6 0 -1.345450 2.500830 -0.014361 4 6 0 0.015518 1.005443 2.024237 5 6 0 1.425260 2.441604 0.000323 6 8 0 -2.103786 3.399235 -0.011404 7 8 0 0.021945 1.043405 3.196736 8 8 0 2.221370 3.306234 0.029057 9 8 0 -0.000637 1.161162 -3.260393 10 15 0 1.810052 -0.734697 -0.129259 11 15 0 -1.865941 -0.657893 0.000056 12 17 0 1.476430 -2.523439 -1.435442 13 17 0 2.514855 -1.736854 1.741415 14 17 0 3.784240 -0.068702 -0.951612 15 17 0 -3.804452 0.060215 0.862618 16 17 0 -2.622996 -1.546517 -1.907237 17 17 0 -1.608227 -2.514389 1.226348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057730 0.000000 3 C 2.011743 2.854006 0.000000 4 C 2.057691 4.114994 2.871288 0.000000 5 C 2.011738 2.871123 2.771381 2.854147 0.000000 6 O 3.186878 3.760015 1.175676 3.790187 3.656686 7 O 3.230331 5.286953 3.782196 1.173132 3.760493 8 O 3.186877 3.789846 3.656879 3.760341 1.175670 9 O 3.230361 1.173118 3.760313 5.286948 3.782193 10 P 2.511801 3.225442 4.520954 3.299392 3.202148 11 P 2.511820 3.299365 3.201352 3.225505 4.520939 12 Cl 4.077793 3.948030 5.935129 5.153315 5.168723 13 Cl 4.122344 5.378183 5.995221 3.721138 4.655978 14 Cl 4.033268 4.112256 5.813316 4.920643 3.573878 15 Cl 4.031496 4.925463 3.573848 4.103045 5.810719 16 Cl 4.122016 3.719375 4.647163 5.378731 5.994353 17 Cl 4.080101 5.149771 5.173088 3.957575 5.938607 6 7 8 9 10 6 O 0.000000 7 O 4.512298 0.000000 8 O 4.326345 4.471248 0.000000 9 O 4.470809 6.458243 4.512109 0.000000 10 P 5.693980 4.173874 4.064895 4.083733 0.000000 11 P 4.064110 4.083785 5.693967 4.173590 3.679068 12 Cl 7.065685 6.024532 6.056796 4.369034 2.239869 13 Cl 7.126263 4.007793 5.333952 6.304307 2.236177 14 Cl 6.897783 5.709679 3.846357 4.600905 2.239918 15 Cl 3.847757 4.588691 6.895070 5.716670 5.756592 16 Cl 5.322051 6.305074 7.125047 4.004912 4.844808 17 Cl 6.062059 4.381529 7.069581 6.018710 4.085291 11 12 13 14 15 11 P 0.000000 12 Cl 4.088076 0.000000 13 Cl 4.836100 3.433579 0.000000 14 Cl 5.759979 3.403794 3.412692 0.000000 15 Cl 2.239981 6.312216 6.628377 7.803607 0.000000 16 Cl 2.236191 4.240550 6.304475 6.644533 3.413140 17 Cl 2.239818 4.074349 4.227252 6.309009 3.403570 16 17 16 Cl 0.000000 17 Cl 3.433058 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 -0.000117 1.041976 -0.000158 2 6 0 -0.097775 1.071693 2.055038 3 6 0 1.384006 2.499803 0.077622 4 6 0 0.097545 1.071558 -2.055317 5 6 0 -1.383018 2.500968 -0.077724 6 8 0 2.159988 3.381453 0.130142 7 8 0 0.151432 1.130937 -3.225705 8 8 0 -2.158535 3.383041 -0.129880 9 8 0 -0.151346 1.130892 3.225436 10 15 0 -1.839701 -0.668069 -0.028802 11 15 0 1.838918 -0.668684 0.028684 12 17 0 -1.609992 -2.487053 1.257878 13 17 0 -2.469277 -1.620565 -1.951528 14 17 0 -3.838846 0.025548 0.705736 15 17 0 3.833193 0.022752 -0.721181 16 17 0 2.479584 -1.608011 1.954240 17 17 0 1.605326 -2.496577 -1.244512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316451 0.1748417 0.1495792 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6277299818 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071807 A.U. after 11 cycles Convg = 0.6374D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000016954 0.000028525 -0.000005012 2 6 -0.000027716 -0.000005852 -0.000028075 3 6 0.000026439 0.000036045 -0.000014668 4 6 -0.000001011 0.000006281 0.000044627 5 6 -0.000010403 0.000015934 0.000009861 6 8 -0.000003648 -0.000023118 0.000007910 7 8 0.000001272 -0.000006141 -0.000029023 8 8 -0.000005735 -0.000012152 -0.000001870 9 8 0.000014899 0.000002834 0.000020214 10 15 0.000018951 -0.000027512 -0.000024462 11 15 -0.000036029 -0.000020169 0.000018244 12 17 0.000009179 -0.000002611 0.000010177 13 17 -0.000009499 -0.000001558 0.000003982 14 17 -0.000012555 0.000004822 -0.000005812 15 17 0.000005019 -0.000004950 -0.000000952 16 17 0.000009895 0.000003308 -0.000002499 17 17 0.000003987 0.000006314 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044627 RMS 0.000016707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039745 RMS 0.000014086 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.53D-07 DEPred=-1.49D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.16D-03 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00213 0.04235 0.04316 0.04430 Eigenvalues --- 0.04460 0.04493 0.04695 0.04944 0.05443 Eigenvalues --- 0.06071 0.08061 0.08363 0.08996 0.09237 Eigenvalues --- 0.09416 0.09840 0.10116 0.10557 0.10891 Eigenvalues --- 0.11345 0.11394 0.11542 0.11645 0.11754 Eigenvalues --- 0.13689 0.13733 0.13946 0.14593 0.15341 Eigenvalues --- 0.15491 0.15958 0.16535 0.19279 0.19747 Eigenvalues --- 0.25000 0.25002 0.25882 0.26168 0.26425 Eigenvalues --- 0.29690 1.07555 1.08123 1.08494 1.16853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.28019883D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97220 0.10518 -0.06414 -0.05842 0.04518 Iteration 1 RMS(Cart)= 0.00092183 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88855 0.00001 0.00002 -0.00003 -0.00002 3.88853 R2 3.80164 -0.00001 0.00003 -0.00010 -0.00008 3.80157 R3 3.88847 0.00002 0.00002 0.00002 0.00004 3.88851 R4 3.80163 -0.00001 0.00002 -0.00012 -0.00010 3.80154 R5 4.74662 0.00002 0.00004 0.00027 0.00032 4.74693 R6 4.74665 0.00002 0.00004 0.00028 0.00032 4.74697 R7 2.21687 -0.00002 0.00000 0.00001 0.00001 2.21688 R8 2.22171 -0.00002 0.00000 0.00000 0.00000 2.22171 R9 2.21690 -0.00003 0.00000 0.00000 0.00000 2.21689 R10 2.22169 -0.00001 0.00000 0.00001 0.00001 2.22170 R11 4.23274 -0.00001 -0.00004 -0.00003 -0.00007 4.23267 R12 4.22576 0.00000 -0.00001 0.00008 0.00006 4.22583 R13 4.23283 -0.00001 -0.00003 -0.00002 -0.00005 4.23278 R14 4.23295 -0.00001 -0.00001 0.00001 0.00000 4.23295 R15 4.22579 0.00000 -0.00004 -0.00001 -0.00005 4.22573 R16 4.23264 -0.00001 -0.00002 0.00000 -0.00001 4.23263 A1 1.55437 0.00000 0.00000 0.00003 0.00003 1.55440 A2 1.56621 0.00001 0.00001 0.00004 0.00005 1.56626 A3 1.55726 0.00000 0.00002 -0.00002 0.00000 1.55726 A4 1.60392 0.00000 -0.00001 -0.00003 -0.00004 1.60388 A5 1.56634 0.00000 0.00000 0.00003 0.00003 1.56637 A6 1.51967 -0.00003 0.00000 -0.00007 -0.00007 1.51960 A7 1.56014 0.00003 0.00003 0.00003 0.00007 1.56021 A8 1.55449 0.00000 0.00001 -0.00003 -0.00002 1.55446 A9 1.60396 0.00000 -0.00001 -0.00004 -0.00006 1.60390 A10 1.55731 0.00000 0.00000 0.00002 0.00002 1.55732 A11 1.56066 0.00001 0.00000 0.00002 0.00002 1.56067 A12 1.64354 -0.00001 -0.00003 0.00002 -0.00001 1.64353 A13 2.06147 0.00004 -0.00002 0.00015 0.00014 2.06161 A14 2.10132 -0.00002 -0.00007 -0.00014 -0.00021 2.10112 A15 2.02539 -0.00002 0.00004 -0.00016 -0.00012 2.02526 A16 1.74862 -0.00001 0.00002 -0.00003 -0.00001 1.74861 A17 1.72605 -0.00001 0.00003 0.00009 0.00012 1.72616 A18 1.73411 0.00003 0.00002 0.00012 0.00014 1.73425 A19 2.02392 0.00002 0.00000 0.00019 0.00019 2.02411 A20 2.10102 -0.00003 0.00002 -0.00026 -0.00023 2.10078 A21 2.06339 -0.00001 -0.00008 -0.00012 -0.00020 2.06319 A22 1.73438 0.00001 0.00002 0.00010 0.00011 1.73449 A23 1.72589 0.00000 0.00002 0.00002 0.00004 1.72593 A24 1.74828 0.00002 0.00004 0.00013 0.00017 1.74844 A25 3.16453 0.00003 0.00002 0.00052 0.00054 3.16507 A26 3.17920 -0.00004 -0.00026 -0.00011 -0.00037 3.17883 A27 3.16711 -0.00001 0.00012 -0.00028 -0.00016 3.16695 A28 3.17890 -0.00001 0.00020 -0.00016 0.00004 3.17894 A29 3.10462 0.00001 0.00001 0.00016 0.00017 3.10479 A30 3.15008 -0.00001 -0.00006 -0.00001 -0.00007 3.15001 A31 3.17509 -0.00001 0.00002 -0.00014 -0.00012 3.17497 A32 3.14981 0.00000 0.00000 -0.00003 -0.00003 3.14978 D1 -0.89631 0.00000 0.00015 -0.00080 -0.00066 -0.89697 D2 -3.04459 0.00000 0.00021 -0.00078 -0.00057 -3.04516 D3 1.14824 0.00000 0.00021 -0.00069 -0.00048 1.14776 D4 2.26639 -0.00001 0.00013 -0.00082 -0.00068 2.26570 D5 0.11811 0.00000 0.00020 -0.00079 -0.00060 0.11752 D6 -1.97225 0.00000 0.00019 -0.00070 -0.00051 -1.97275 D7 -2.46266 -0.00001 0.00014 -0.00085 -0.00071 -2.46336 D8 1.67225 -0.00001 0.00020 -0.00082 -0.00062 1.67163 D9 -0.41811 -0.00001 0.00020 -0.00073 -0.00053 -0.41864 D10 0.70671 0.00000 0.00014 -0.00083 -0.00070 0.70601 D11 -1.44157 0.00000 0.00020 -0.00081 -0.00061 -1.44218 D12 2.75126 0.00000 0.00020 -0.00072 -0.00052 2.75074 D13 -1.98014 0.00000 0.00024 0.00082 0.00106 -1.97909 D14 0.10894 0.00001 0.00028 0.00091 0.00119 0.11013 D15 2.25839 0.00000 0.00028 0.00072 0.00100 2.25939 D16 -0.42614 0.00000 0.00024 0.00085 0.00109 -0.42505 D17 1.66294 0.00000 0.00028 0.00095 0.00123 1.66417 D18 -2.47079 -0.00001 0.00028 0.00076 0.00104 -2.46976 D19 1.14034 0.00000 0.00024 0.00088 0.00112 1.14146 D20 -3.05376 0.00001 0.00028 0.00098 0.00125 -3.05251 D21 -0.90431 0.00000 0.00028 0.00079 0.00106 -0.90325 D22 2.74341 0.00000 0.00022 0.00084 0.00106 2.74447 D23 -1.45069 0.00001 0.00026 0.00093 0.00120 -1.44950 D24 0.69875 0.00000 0.00026 0.00074 0.00101 0.69976 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003437 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-6.075403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008858 1.013444 -0.033380 2 6 0 0.003311 1.080862 -2.089990 3 6 0 -1.345292 2.501008 -0.013964 4 6 0 0.015740 1.005173 2.024305 5 6 0 1.425246 2.441583 0.000480 6 8 0 -2.103869 3.399210 -0.010736 7 8 0 0.022240 1.042744 3.196814 8 8 0 2.221358 3.306216 0.029263 9 8 0 -0.000388 1.161853 -3.260307 10 15 0 1.810048 -0.734826 -0.129580 11 15 0 -1.866156 -0.657872 0.000019 12 17 0 1.475940 -2.524120 -1.434817 13 17 0 2.515465 -1.736195 1.741325 14 17 0 3.783776 -0.068845 -0.952975 15 17 0 -3.805369 0.060473 0.860800 16 17 0 -2.621489 -1.547638 -1.907391 17 17 0 -1.608818 -2.513470 1.227734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057722 0.000000 3 C 2.011703 2.854020 0.000000 4 C 2.057713 4.115009 2.871318 0.000000 5 C 2.011687 2.871154 2.771214 2.854093 0.000000 6 O 3.186849 3.760085 1.175677 3.790190 3.656751 7 O 3.230355 5.286975 3.782297 1.173129 3.760549 8 O 3.186829 3.789876 3.656668 3.760284 1.175675 9 O 3.230351 1.173122 3.760432 5.286958 3.781914 10 P 2.511969 3.225558 4.521079 3.299448 3.202274 11 P 2.511990 3.299430 3.201565 3.225676 4.521057 12 Cl 4.078077 3.948896 5.935494 5.153020 5.169222 13 Cl 4.122278 5.378262 5.995030 3.720726 4.655421 14 Cl 4.033238 4.111757 5.813194 4.920956 3.574072 15 Cl 4.031878 4.924875 3.573989 4.104519 5.811125 16 Cl 4.121866 3.719130 4.648147 5.378666 5.994157 17 Cl 4.080001 5.150289 5.172645 3.956585 5.938371 6 7 8 9 10 6 O 0.000000 7 O 4.512388 0.000000 8 O 4.326411 4.471331 0.000000 9 O 4.471030 6.458259 4.511730 0.000000 10 P 5.694130 4.173836 4.065024 4.083689 0.000000 11 P 4.064055 4.083826 5.694086 4.173993 3.679292 12 Cl 7.066037 6.023933 6.057391 4.370166 2.239832 13 Cl 7.126033 4.007134 5.333251 6.304325 2.236211 14 Cl 6.897796 5.710126 3.846684 4.599814 2.239891 15 Cl 3.847316 4.590469 6.895486 5.716156 5.757279 16 Cl 5.323207 6.304941 7.124863 4.005233 4.843531 17 Cl 6.061244 4.379987 7.069323 6.019764 4.085893 11 12 13 14 15 11 P 0.000000 12 Cl 4.087938 0.000000 13 Cl 4.836686 3.433557 0.000000 14 Cl 5.759937 3.403917 3.412905 0.000000 15 Cl 2.239981 6.312068 6.629954 7.803949 0.000000 16 Cl 2.236162 4.238604 6.303727 6.642676 3.413279 17 Cl 2.239810 4.074926 4.228196 6.309656 3.403625 16 17 16 Cl 0.000000 17 Cl 3.433270 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 -0.000095 1.042044 -0.000201 2 6 0 -0.097690 1.071832 2.054989 3 6 0 1.383876 2.499970 0.077412 4 6 0 0.097450 1.071429 -2.055390 5 6 0 -1.382983 2.500972 -0.077874 6 8 0 2.160116 3.381404 0.129780 7 8 0 0.151336 1.130495 -3.225792 8 8 0 -2.158484 3.383063 -0.130074 9 8 0 -0.151801 1.131380 3.225349 10 15 0 -1.839745 -0.668178 -0.028718 11 15 0 1.839099 -0.668693 0.028745 12 17 0 -1.609622 -2.487795 1.256927 13 17 0 -2.469788 -1.619735 -1.951796 14 17 0 -3.838524 0.025371 0.706796 15 17 0 3.834049 0.022958 -0.719122 16 17 0 2.477874 -1.609260 1.954290 17 17 0 1.606036 -2.495583 -1.245972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316381 0.1748396 0.1495778 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6216947234 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071871 A.U. after 11 cycles Convg = 0.5131D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000002159 0.000009470 0.000007708 2 6 0.000013796 0.000016518 -0.000028782 3 6 -0.000001224 0.000008676 -0.000008292 4 6 -0.000001315 -0.000001294 0.000033288 5 6 -0.000002171 0.000012837 -0.000002606 6 8 0.000007252 -0.000006371 0.000005020 7 8 0.000001746 0.000000025 -0.000024525 8 8 -0.000003105 -0.000009192 0.000001274 9 8 -0.000006988 -0.000008431 0.000021020 10 15 -0.000006650 -0.000008506 -0.000007907 11 15 -0.000010352 0.000004102 0.000019581 12 17 0.000013844 -0.000005633 0.000005192 13 17 -0.000003619 0.000000116 -0.000004502 14 17 -0.000010439 -0.000001773 -0.000004530 15 17 0.000008264 -0.000009329 -0.000005503 16 17 -0.000000266 -0.000004087 -0.000000083 17 17 -0.000000932 0.000002872 -0.000006355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033288 RMS 0.000010492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043446 RMS 0.000009846 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -6.39D-08 DEPred=-6.08D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.50D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00194 0.04274 0.04310 0.04407 Eigenvalues --- 0.04434 0.04524 0.04826 0.04969 0.05434 Eigenvalues --- 0.07189 0.07825 0.08232 0.08950 0.09248 Eigenvalues --- 0.09444 0.09991 0.10184 0.10588 0.10868 Eigenvalues --- 0.11349 0.11399 0.11640 0.11669 0.11774 Eigenvalues --- 0.13696 0.13909 0.14095 0.14549 0.15494 Eigenvalues --- 0.15634 0.16126 0.16730 0.18621 0.19569 Eigenvalues --- 0.24974 0.25001 0.25585 0.26305 0.28178 Eigenvalues --- 0.29957 1.07555 1.08163 1.08519 1.15170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.39411965D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17821 -0.05785 -0.11051 -0.05914 0.04929 Iteration 1 RMS(Cart)= 0.00087454 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88853 0.00001 -0.00001 0.00005 0.00003 3.88856 R2 3.80157 0.00000 -0.00003 -0.00002 -0.00005 3.80151 R3 3.88851 0.00001 0.00001 0.00005 0.00006 3.88857 R4 3.80154 0.00000 -0.00004 -0.00002 -0.00006 3.80148 R5 4.74693 0.00001 0.00015 0.00007 0.00022 4.74715 R6 4.74697 0.00001 0.00015 0.00008 0.00023 4.74720 R7 2.21688 -0.00002 0.00000 -0.00001 -0.00001 2.21687 R8 2.22171 -0.00001 0.00000 0.00000 0.00000 2.22171 R9 2.21689 -0.00002 -0.00001 -0.00001 -0.00002 2.21688 R10 2.22170 -0.00001 0.00000 0.00000 0.00000 2.22171 R11 4.23267 0.00000 -0.00004 0.00000 -0.00004 4.23263 R12 4.22583 0.00000 0.00004 -0.00004 0.00000 4.22583 R13 4.23278 -0.00001 -0.00004 -0.00004 -0.00008 4.23270 R14 4.23295 -0.00001 0.00001 -0.00010 -0.00009 4.23286 R15 4.22573 0.00000 -0.00003 0.00002 -0.00001 4.22573 R16 4.23263 -0.00001 -0.00002 -0.00002 -0.00004 4.23259 A1 1.55440 0.00000 0.00003 -0.00001 0.00002 1.55442 A2 1.56626 0.00000 0.00003 -0.00002 0.00001 1.56626 A3 1.55726 0.00000 -0.00002 -0.00002 -0.00004 1.55721 A4 1.60388 0.00001 0.00002 -0.00001 0.00001 1.60389 A5 1.56637 0.00000 0.00001 0.00003 0.00004 1.56641 A6 1.51960 -0.00001 -0.00002 -0.00001 -0.00004 1.51956 A7 1.56021 0.00002 0.00004 0.00003 0.00008 1.56028 A8 1.55446 0.00000 -0.00001 0.00001 0.00000 1.55446 A9 1.60390 0.00000 -0.00002 0.00000 -0.00002 1.60389 A10 1.55732 0.00000 -0.00003 0.00003 -0.00001 1.55732 A11 1.56067 0.00001 0.00004 -0.00003 0.00001 1.56068 A12 1.64353 -0.00002 -0.00005 0.00000 -0.00005 1.64349 A13 2.06161 0.00004 0.00005 0.00021 0.00026 2.06187 A14 2.10112 -0.00001 -0.00011 -0.00003 -0.00014 2.10098 A15 2.02526 -0.00001 -0.00004 -0.00013 -0.00017 2.02509 A16 1.74861 -0.00002 0.00000 -0.00006 -0.00006 1.74855 A17 1.72616 -0.00002 0.00004 -0.00003 0.00001 1.72617 A18 1.73425 0.00001 0.00008 0.00003 0.00011 1.73436 A19 2.02411 0.00002 0.00000 0.00019 0.00019 2.02429 A20 2.10078 0.00000 -0.00005 -0.00013 -0.00018 2.10060 A21 2.06319 0.00000 -0.00006 -0.00003 -0.00009 2.06309 A22 1.73449 -0.00001 0.00007 -0.00001 0.00005 1.73454 A23 1.72593 -0.00001 0.00003 -0.00001 0.00002 1.72595 A24 1.74844 0.00000 0.00005 0.00001 0.00006 1.74850 A25 3.16507 -0.00002 0.00004 -0.00018 -0.00014 3.16493 A26 3.17883 0.00000 -0.00002 0.00006 0.00004 3.17887 A27 3.16695 0.00000 0.00008 0.00010 0.00019 3.16714 A28 3.17894 -0.00001 0.00004 -0.00001 0.00003 3.17897 A29 3.10479 0.00000 0.00000 0.00010 0.00011 3.10490 A30 3.15001 -0.00001 0.00011 -0.00028 -0.00017 3.14985 A31 3.17497 0.00000 0.00000 -0.00004 -0.00004 3.17493 A32 3.14978 0.00000 0.00004 0.00005 0.00009 3.14987 D1 -0.89697 0.00000 -0.00017 -0.00074 -0.00091 -0.89788 D2 -3.04516 -0.00001 -0.00012 -0.00083 -0.00095 -3.04611 D3 1.14776 0.00000 -0.00010 -0.00072 -0.00083 1.14693 D4 2.26570 0.00000 -0.00018 -0.00072 -0.00091 2.26480 D5 0.11752 0.00000 -0.00013 -0.00082 -0.00095 0.11657 D6 -1.97275 0.00000 -0.00012 -0.00071 -0.00083 -1.97358 D7 -2.46336 0.00000 -0.00020 -0.00072 -0.00091 -2.46427 D8 1.67163 0.00000 -0.00014 -0.00081 -0.00095 1.67068 D9 -0.41864 0.00000 -0.00013 -0.00070 -0.00083 -0.41947 D10 0.70601 0.00000 -0.00015 -0.00075 -0.00090 0.70511 D11 -1.44218 0.00000 -0.00010 -0.00085 -0.00094 -1.44312 D12 2.75074 0.00000 -0.00008 -0.00074 -0.00082 2.74992 D13 -1.97909 0.00000 0.00017 0.00060 0.00077 -1.97832 D14 0.11013 0.00000 0.00022 0.00064 0.00086 0.11099 D15 2.25939 0.00000 0.00018 0.00048 0.00066 2.26005 D16 -0.42505 0.00000 0.00020 0.00059 0.00079 -0.42426 D17 1.66417 0.00000 0.00025 0.00063 0.00088 1.66505 D18 -2.46976 -0.00001 0.00021 0.00047 0.00068 -2.46908 D19 1.14146 0.00000 0.00021 0.00062 0.00083 1.14229 D20 -3.05251 0.00000 0.00027 0.00066 0.00092 -3.05159 D21 -0.90325 0.00000 0.00022 0.00050 0.00072 -0.90253 D22 2.74447 0.00000 0.00019 0.00062 0.00081 2.74528 D23 -1.44950 0.00001 0.00025 0.00066 0.00090 -1.44859 D24 0.69976 0.00000 0.00021 0.00050 0.00070 0.70047 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003237 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-2.834683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008811 1.013513 -0.033290 2 6 0 0.003295 1.081195 -2.089908 3 6 0 -1.345185 2.501176 -0.013665 4 6 0 0.015750 1.004889 2.024424 5 6 0 1.425252 2.441550 0.000783 6 8 0 -2.103645 3.399475 -0.010161 7 8 0 0.022472 1.042373 3.196927 8 8 0 2.221383 3.306161 0.029775 9 8 0 -0.000452 1.162156 -3.260223 10 15 0 1.809974 -0.734935 -0.129800 11 15 0 -1.866319 -0.657860 -0.000111 12 17 0 1.475496 -2.525056 -1.433772 13 17 0 2.516438 -1.735180 1.741314 14 17 0 3.783057 -0.069034 -0.954688 15 17 0 -3.806103 0.060491 0.859248 16 17 0 -2.620271 -1.548392 -1.907706 17 17 0 -1.609354 -2.512920 1.228454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057738 0.000000 3 C 2.011674 2.854037 0.000000 4 C 2.057744 4.115058 2.871380 0.000000 5 C 2.011656 2.871152 2.771117 2.854088 0.000000 6 O 3.186820 3.760182 1.175676 3.790173 3.656618 7 O 3.230375 5.287012 3.782392 1.173121 3.760429 8 O 3.186799 3.789912 3.656541 3.760225 1.175676 9 O 3.230368 1.173118 3.760508 5.287011 3.782016 10 P 2.512086 3.225591 4.521165 3.299532 3.202362 11 P 2.512111 3.299548 3.201761 3.225780 4.521149 12 Cl 4.078478 3.950055 5.935987 5.152716 5.169879 13 Cl 4.122223 5.378300 5.994897 3.720426 4.654590 14 Cl 4.033091 4.110761 5.812949 4.921486 3.574242 15 Cl 4.032176 4.924517 3.574218 4.105616 5.811496 16 Cl 4.121755 3.719009 4.648896 5.378615 5.994016 17 Cl 4.079974 5.150711 5.172407 3.955946 5.938248 6 7 8 9 10 6 O 0.000000 7 O 4.512396 0.000000 8 O 4.326218 4.471107 0.000000 9 O 4.471233 6.458302 4.511917 0.000000 10 P 5.694214 4.173859 4.065117 4.083644 0.000000 11 P 4.064283 4.084039 5.694177 4.173996 3.679387 12 Cl 7.066610 6.023387 6.058168 4.371484 2.239810 13 Cl 7.125834 4.006679 5.332123 6.304337 2.236213 14 Cl 6.897532 5.710791 3.847069 4.598507 2.239848 15 Cl 3.847474 4.592039 6.895867 5.715478 5.757712 16 Cl 5.324375 6.305032 7.124754 4.004975 4.842493 17 Cl 6.060933 4.379252 7.069164 6.020214 4.086306 11 12 13 14 15 11 P 0.000000 12 Cl 4.087728 0.000000 13 Cl 4.837534 3.433458 0.000000 14 Cl 5.759634 3.403881 3.413033 0.000000 15 Cl 2.239931 6.311756 6.631516 7.804005 0.000000 16 Cl 2.236160 4.237191 6.303651 6.640735 3.413317 17 Cl 2.239788 4.074787 4.229665 6.310055 3.403595 16 17 16 Cl 0.000000 17 Cl 3.433332 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 -0.000070 1.042122 -0.000148 2 6 0 -0.097682 1.071746 2.055061 3 6 0 1.383750 2.500147 0.077547 4 6 0 0.097403 1.071582 -2.055371 5 6 0 -1.383013 2.500959 -0.077729 6 8 0 2.159883 3.381681 0.129815 7 8 0 0.151059 1.130810 -3.225766 8 8 0 -2.158529 3.383037 -0.129952 9 8 0 -0.151740 1.131020 3.225433 10 15 0 -1.839701 -0.668292 -0.028704 11 15 0 1.839239 -0.668672 0.028660 12 17 0 -1.609142 -2.488985 1.255301 13 17 0 -2.470757 -1.618303 -1.952215 14 17 0 -3.837915 0.024969 0.708485 15 17 0 3.834679 0.023115 -0.717623 16 17 0 2.476626 -1.610374 1.954107 17 17 0 1.606611 -2.494754 -1.247255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316275 0.1748409 0.1495760 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6151466665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071907 A.U. after 10 cycles Convg = 0.9540D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000005366 -0.000017026 -0.000001821 2 6 0.000008877 0.000005555 -0.000011998 3 6 0.000002721 0.000005934 0.000007239 4 6 0.000008510 0.000008660 0.000008423 5 6 -0.000002269 0.000010314 0.000003116 6 8 0.000000802 -0.000002149 -0.000001872 7 8 -0.000004676 -0.000003877 -0.000009307 8 8 0.000001282 -0.000006058 -0.000001492 9 8 -0.000004518 -0.000001639 0.000011768 10 15 -0.000022363 0.000004897 0.000002293 11 15 0.000010256 0.000017587 0.000009090 12 17 0.000011788 -0.000005017 0.000001612 13 17 0.000000642 -0.000000162 -0.000004548 14 17 -0.000002071 -0.000002218 -0.000005319 15 17 0.000003351 -0.000006231 -0.000004266 16 17 -0.000006109 -0.000007321 0.000001295 17 17 -0.000000856 -0.000001248 -0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022363 RMS 0.000007380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032835 RMS 0.000007395 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -3.60D-08 DEPred=-2.83D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.21D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00165 0.04250 0.04354 0.04365 Eigenvalues --- 0.04433 0.04636 0.04785 0.05244 0.05507 Eigenvalues --- 0.07519 0.07938 0.08414 0.09238 0.09359 Eigenvalues --- 0.09792 0.10111 0.10346 0.10632 0.10982 Eigenvalues --- 0.11341 0.11416 0.11486 0.11645 0.11777 Eigenvalues --- 0.13681 0.13860 0.14006 0.14905 0.15496 Eigenvalues --- 0.15646 0.16224 0.16912 0.17660 0.19620 Eigenvalues --- 0.23610 0.25001 0.25393 0.26338 0.28479 Eigenvalues --- 0.29162 1.07558 1.08058 1.08532 1.13815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.26348112D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.48032 -0.36541 -0.18345 0.03072 0.03783 Iteration 1 RMS(Cart)= 0.00099635 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88856 0.00000 0.00002 -0.00002 0.00001 3.88857 R2 3.80151 0.00000 -0.00004 0.00001 -0.00003 3.80148 R3 3.88857 0.00000 0.00004 -0.00002 0.00002 3.88859 R4 3.80148 0.00000 -0.00004 0.00002 -0.00002 3.80146 R5 4.74715 -0.00001 0.00013 -0.00004 0.00009 4.74725 R6 4.74720 -0.00001 0.00013 -0.00004 0.00009 4.74729 R7 2.21687 -0.00001 -0.00001 -0.00001 -0.00001 2.21686 R8 2.22171 0.00000 0.00000 0.00000 0.00000 2.22170 R9 2.21688 -0.00001 -0.00001 -0.00001 -0.00002 2.21686 R10 2.22171 0.00000 0.00000 0.00000 0.00000 2.22171 R11 4.23263 0.00000 -0.00002 -0.00001 -0.00002 4.23260 R12 4.22583 0.00000 0.00000 -0.00001 -0.00001 4.22582 R13 4.23270 0.00000 -0.00005 0.00000 -0.00005 4.23265 R14 4.23286 -0.00001 -0.00005 -0.00006 -0.00011 4.23274 R15 4.22573 0.00000 0.00000 0.00003 0.00003 4.22576 R16 4.23259 0.00000 -0.00003 0.00000 -0.00003 4.23255 A1 1.55442 0.00000 0.00000 0.00005 0.00005 1.55446 A2 1.56626 0.00000 0.00002 0.00000 0.00001 1.56627 A3 1.55721 0.00000 -0.00004 0.00002 -0.00001 1.55720 A4 1.60389 0.00000 0.00003 0.00000 0.00002 1.60391 A5 1.56641 0.00000 0.00003 -0.00004 -0.00001 1.56640 A6 1.51956 0.00000 -0.00003 0.00001 -0.00003 1.51953 A7 1.56028 0.00001 0.00005 0.00006 0.00011 1.56039 A8 1.55446 0.00000 -0.00001 -0.00001 -0.00002 1.55444 A9 1.60389 0.00000 0.00001 -0.00003 -0.00002 1.60386 A10 1.55732 0.00000 -0.00002 0.00001 -0.00001 1.55731 A11 1.56068 0.00000 0.00002 -0.00004 -0.00002 1.56067 A12 1.64349 -0.00001 -0.00003 -0.00003 -0.00006 1.64342 A13 2.06187 0.00003 0.00016 0.00018 0.00033 2.06220 A14 2.10098 0.00000 -0.00007 -0.00002 -0.00009 2.10089 A15 2.02509 -0.00001 -0.00010 -0.00009 -0.00019 2.02491 A16 1.74855 -0.00002 -0.00004 -0.00004 -0.00008 1.74847 A17 1.72617 -0.00002 -0.00001 -0.00007 -0.00007 1.72610 A18 1.73436 0.00000 0.00007 0.00001 0.00008 1.73444 A19 2.02429 0.00001 0.00006 0.00015 0.00022 2.02451 A20 2.10060 0.00002 -0.00009 -0.00001 -0.00010 2.10050 A21 2.06309 0.00000 -0.00002 -0.00008 -0.00010 2.06300 A22 1.73454 -0.00001 0.00004 -0.00004 -0.00001 1.73454 A23 1.72595 0.00000 0.00001 0.00000 0.00001 1.72596 A24 1.74850 -0.00001 0.00001 -0.00003 -0.00002 1.74848 A25 3.16493 -0.00001 0.00002 0.00001 0.00003 3.16496 A26 3.17887 0.00000 -0.00003 -0.00001 -0.00004 3.17882 A27 3.16714 -0.00001 0.00002 -0.00011 -0.00009 3.16705 A28 3.17897 -0.00001 0.00000 -0.00006 -0.00007 3.17891 A29 3.10490 0.00000 0.00009 -0.00011 -0.00002 3.10487 A30 3.14985 0.00000 -0.00012 0.00019 0.00007 3.14992 A31 3.17493 0.00000 -0.00005 0.00007 0.00002 3.17495 A32 3.14987 0.00000 0.00004 -0.00003 0.00001 3.14988 D1 -0.89788 0.00000 -0.00053 -0.00053 -0.00106 -0.89893 D2 -3.04611 -0.00001 -0.00055 -0.00063 -0.00119 -3.04729 D3 1.14693 0.00000 -0.00050 -0.00054 -0.00104 1.14589 D4 2.26480 0.00000 -0.00053 -0.00051 -0.00105 2.26375 D5 0.11657 0.00000 -0.00056 -0.00062 -0.00118 0.11539 D6 -1.97358 0.00000 -0.00050 -0.00053 -0.00103 -1.97461 D7 -2.46427 0.00000 -0.00055 -0.00052 -0.00107 -2.46534 D8 1.67068 0.00000 -0.00057 -0.00063 -0.00120 1.66948 D9 -0.41947 0.00000 -0.00051 -0.00054 -0.00105 -0.42052 D10 0.70511 0.00000 -0.00051 -0.00053 -0.00103 0.70408 D11 -1.44312 0.00000 -0.00053 -0.00063 -0.00116 -1.44428 D12 2.74992 0.00000 -0.00047 -0.00054 -0.00102 2.74890 D13 -1.97832 0.00000 0.00023 0.00057 0.00080 -1.97752 D14 0.11099 0.00000 0.00027 0.00064 0.00091 0.11190 D15 2.26005 0.00000 0.00018 0.00050 0.00068 2.26073 D16 -0.42426 0.00000 0.00023 0.00062 0.00085 -0.42341 D17 1.66505 0.00000 0.00027 0.00069 0.00096 1.66601 D18 -2.46908 0.00000 0.00018 0.00055 0.00073 -2.46835 D19 1.14229 0.00000 0.00026 0.00058 0.00084 1.14313 D20 -3.05159 0.00000 0.00030 0.00065 0.00095 -3.05064 D21 -0.90253 0.00000 0.00021 0.00051 0.00072 -0.90181 D22 2.74528 0.00000 0.00027 0.00055 0.00082 2.74610 D23 -1.44859 0.00000 0.00031 0.00062 0.00093 -1.44766 D24 0.70047 0.00000 0.00022 0.00048 0.00070 0.70116 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003878 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.937320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008756 1.013579 -0.033204 2 6 0 0.003276 1.081581 -2.089815 3 6 0 -1.345055 2.501386 -0.013276 4 6 0 0.015729 1.004597 2.024518 5 6 0 1.425319 2.441473 0.001132 6 8 0 -2.103444 3.399743 -0.009657 7 8 0 0.022378 1.041819 3.197020 8 8 0 2.221585 3.305954 0.030287 9 8 0 -0.000435 1.162762 -3.260108 10 15 0 1.809824 -0.735021 -0.129998 11 15 0 -1.866428 -0.657812 -0.000258 12 17 0 1.475003 -2.526161 -1.432458 13 17 0 2.517659 -1.733889 1.741329 14 17 0 3.782159 -0.069294 -0.956740 15 17 0 -3.806818 0.060481 0.857627 16 17 0 -2.619078 -1.549262 -1.907960 17 17 0 -1.609830 -2.512337 1.229160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057742 0.000000 3 C 2.011658 2.854094 0.000000 4 C 2.057753 4.115072 2.871361 0.000000 5 C 2.011644 2.871162 2.771059 2.854058 0.000000 6 O 3.186804 3.760213 1.175675 3.790183 3.656579 7 O 3.230376 5.287019 3.782355 1.173112 3.760448 8 O 3.186789 3.789928 3.656521 3.760186 1.175676 9 O 3.230363 1.173111 3.760563 5.287016 3.782006 10 P 2.512134 3.225607 4.521196 3.299543 3.202366 11 P 2.512160 3.299625 3.201957 3.225808 4.521191 12 Cl 4.078915 3.951442 5.936584 5.152321 5.170593 13 Cl 4.122153 5.378350 5.994727 3.720101 4.653508 14 Cl 4.032878 4.109541 5.812645 4.922106 3.574376 15 Cl 4.032441 4.924112 3.574460 4.106684 5.811881 16 Cl 4.121695 3.719025 4.649807 5.378548 5.993976 17 Cl 4.079885 5.151112 5.172153 3.955231 5.938048 6 7 8 9 10 6 O 0.000000 7 O 4.512394 0.000000 8 O 4.326230 4.471131 0.000000 9 O 4.471259 6.458300 4.511911 0.000000 10 P 5.694244 4.173868 4.065060 4.083651 0.000000 11 P 4.064482 4.083984 5.694226 4.174090 3.679351 12 Cl 7.067246 6.022679 6.058924 4.373256 2.239797 13 Cl 7.125638 4.006248 5.330604 6.304423 2.236209 14 Cl 6.897210 5.711764 3.847325 4.596899 2.239821 15 Cl 3.847640 4.593313 6.896319 5.714832 5.758028 16 Cl 5.325606 6.304904 7.124741 4.005079 4.841416 17 Cl 6.060611 4.378196 7.068913 6.020799 4.086587 11 12 13 14 15 11 P 0.000000 12 Cl 4.087430 0.000000 13 Cl 4.838521 3.433329 0.000000 14 Cl 5.759144 3.403743 3.413123 0.000000 15 Cl 2.239871 6.311325 6.633227 7.803930 0.000000 16 Cl 2.236178 4.235791 6.303766 6.638595 3.413279 17 Cl 2.239771 4.074382 4.231367 6.310321 3.403554 16 17 16 Cl 0.000000 17 Cl 3.433310 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 -0.000041 1.042198 -0.000135 2 6 0 -0.097696 1.071798 2.055075 3 6 0 1.383595 2.500380 0.077504 4 6 0 0.097404 1.071647 -2.055369 5 6 0 -1.383112 2.500896 -0.077753 6 8 0 2.159654 3.381974 0.129807 7 8 0 0.151134 1.130809 -3.225756 8 8 0 -2.158767 3.382851 -0.130005 9 8 0 -0.151792 1.131095 3.225436 10 15 0 -1.839574 -0.668392 -0.028706 11 15 0 1.839330 -0.668602 0.028632 12 17 0 -1.608605 -2.490295 1.253484 13 17 0 -2.471937 -1.616677 -1.952635 14 17 0 -3.837152 0.024498 0.710472 15 17 0 3.835295 0.023235 -0.716021 16 17 0 2.475390 -1.611511 1.953948 17 17 0 1.607151 -2.493930 -1.248414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316203 0.1748445 0.1495752 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6124640897 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071932 A.U. after 10 cycles Convg = 0.5783D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000001347 -0.000027879 0.000011307 2 6 0.000004699 0.000008425 0.000005521 3 6 -0.000000651 -0.000001244 -0.000000243 4 6 0.000000321 0.000005504 -0.000011744 5 6 0.000002311 0.000002735 -0.000001815 6 8 -0.000001087 0.000002833 0.000001535 7 8 -0.000000900 -0.000001354 0.000008127 8 8 0.000001532 -0.000001029 -0.000000216 9 8 -0.000003931 -0.000002221 -0.000004577 10 15 -0.000025921 0.000008740 0.000004331 11 15 0.000020267 0.000019004 -0.000004989 12 17 0.000006103 -0.000004247 -0.000001207 13 17 0.000002471 0.000000973 -0.000003018 14 17 0.000005657 0.000000440 -0.000004715 15 17 -0.000002451 -0.000000349 -0.000000274 16 17 -0.000007873 -0.000006926 0.000002010 17 17 0.000000801 -0.000003403 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027879 RMS 0.000007878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023304 RMS 0.000005683 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.51D-08 DEPred=-1.94D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.78D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00150 0.04183 0.04330 0.04336 Eigenvalues --- 0.04433 0.04572 0.04842 0.05449 0.05508 Eigenvalues --- 0.07705 0.08032 0.08649 0.09247 0.09466 Eigenvalues --- 0.09813 0.10020 0.10290 0.10619 0.11161 Eigenvalues --- 0.11348 0.11403 0.11643 0.11705 0.11921 Eigenvalues --- 0.13636 0.13810 0.14093 0.15045 0.15404 Eigenvalues --- 0.15728 0.15812 0.16865 0.17273 0.19482 Eigenvalues --- 0.20745 0.25001 0.25499 0.26349 0.28181 Eigenvalues --- 0.29509 1.07556 1.08340 1.08497 1.19395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.06976155D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.57244 -0.49480 -0.26013 0.12504 0.05744 Iteration 1 RMS(Cart)= 0.00080494 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88857 0.00000 0.00001 -0.00001 0.00000 3.88857 R2 3.80148 0.00000 0.00000 0.00000 0.00000 3.80148 R3 3.88859 0.00000 0.00001 -0.00002 -0.00001 3.88858 R4 3.80146 0.00000 0.00001 0.00001 0.00001 3.80147 R5 4.74725 -0.00001 -0.00001 -0.00006 -0.00007 4.74717 R6 4.74729 -0.00001 -0.00001 -0.00009 -0.00009 4.74720 R7 2.21686 0.00000 -0.00001 0.00001 -0.00001 2.21685 R8 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R9 2.21686 0.00001 -0.00001 0.00001 0.00000 2.21686 R10 2.22171 0.00000 0.00000 0.00000 0.00000 2.22170 R11 4.23260 0.00000 0.00000 0.00001 0.00001 4.23262 R12 4.22582 0.00000 -0.00002 0.00001 -0.00001 4.22581 R13 4.23265 0.00001 -0.00002 0.00006 0.00004 4.23269 R14 4.23274 0.00000 -0.00007 0.00004 -0.00004 4.23271 R15 4.22576 0.00000 0.00004 0.00002 0.00006 4.22582 R16 4.23255 0.00000 -0.00002 0.00003 0.00001 4.23256 A1 1.55446 0.00000 0.00001 -0.00002 -0.00001 1.55445 A2 1.56627 0.00000 0.00000 -0.00001 -0.00001 1.56626 A3 1.55720 0.00000 -0.00001 0.00004 0.00002 1.55722 A4 1.60391 0.00000 0.00003 -0.00001 0.00002 1.60393 A5 1.56640 0.00000 -0.00001 -0.00004 -0.00004 1.56635 A6 1.51953 0.00000 -0.00001 0.00001 0.00000 1.51953 A7 1.56039 0.00000 0.00005 0.00003 0.00008 1.56047 A8 1.55444 0.00000 -0.00001 0.00001 0.00000 1.55444 A9 1.60386 0.00000 0.00001 0.00002 0.00003 1.60389 A10 1.55731 0.00000 -0.00001 0.00001 -0.00001 1.55730 A11 1.56067 -0.00001 -0.00001 -0.00003 -0.00004 1.56063 A12 1.64342 0.00000 -0.00003 -0.00001 -0.00004 1.64338 A13 2.06220 0.00002 0.00019 0.00010 0.00029 2.06249 A14 2.10089 0.00000 -0.00001 -0.00004 -0.00005 2.10083 A15 2.02491 0.00000 -0.00009 -0.00005 -0.00014 2.02477 A16 1.74847 -0.00001 -0.00005 -0.00001 -0.00006 1.74841 A17 1.72610 -0.00001 -0.00008 -0.00001 -0.00009 1.72601 A18 1.73444 0.00000 0.00002 0.00000 0.00002 1.73446 A19 2.02451 0.00000 0.00009 0.00005 0.00014 2.02465 A20 2.10050 0.00002 -0.00002 0.00006 0.00004 2.10054 A21 2.06300 0.00000 -0.00001 -0.00009 -0.00010 2.06290 A22 1.73454 -0.00001 -0.00003 -0.00002 -0.00004 1.73449 A23 1.72596 0.00000 0.00000 0.00001 0.00001 1.72596 A24 1.74848 -0.00001 -0.00005 0.00000 -0.00006 1.74843 A25 3.16496 -0.00001 -0.00009 0.00001 -0.00008 3.16488 A26 3.17882 0.00000 -0.00001 0.00001 0.00001 3.17883 A27 3.16705 -0.00001 -0.00002 -0.00002 -0.00004 3.16701 A28 3.17891 0.00000 -0.00009 0.00003 -0.00005 3.17885 A29 3.10487 0.00000 -0.00003 0.00006 0.00003 3.10490 A30 3.14992 0.00000 0.00002 -0.00008 -0.00006 3.14986 A31 3.17495 0.00000 0.00002 -0.00004 -0.00001 3.17493 A32 3.14988 0.00000 0.00001 0.00002 0.00004 3.14991 D1 -0.89893 0.00000 -0.00055 -0.00034 -0.00089 -0.89982 D2 -3.04729 -0.00001 -0.00065 -0.00040 -0.00105 -3.04834 D3 1.14589 0.00000 -0.00058 -0.00032 -0.00089 1.14500 D4 2.26375 0.00000 -0.00053 -0.00034 -0.00088 2.26287 D5 0.11539 0.00000 -0.00063 -0.00040 -0.00103 0.11435 D6 -1.97461 0.00000 -0.00057 -0.00031 -0.00088 -1.97549 D7 -2.46534 0.00000 -0.00054 -0.00034 -0.00088 -2.46622 D8 1.66948 0.00000 -0.00064 -0.00039 -0.00104 1.66845 D9 -0.42052 0.00000 -0.00057 -0.00031 -0.00088 -0.42140 D10 0.70408 0.00000 -0.00052 -0.00035 -0.00087 0.70321 D11 -1.44428 0.00000 -0.00062 -0.00041 -0.00103 -1.44531 D12 2.74890 0.00000 -0.00055 -0.00032 -0.00087 2.74803 D13 -1.97752 0.00000 0.00024 0.00037 0.00060 -1.97691 D14 0.11190 0.00000 0.00027 0.00044 0.00071 0.11261 D15 2.26073 0.00000 0.00017 0.00039 0.00056 2.26129 D16 -0.42341 0.00000 0.00025 0.00035 0.00060 -0.42281 D17 1.66601 0.00000 0.00029 0.00042 0.00070 1.66671 D18 -2.46835 0.00000 0.00018 0.00037 0.00055 -2.46779 D19 1.14313 0.00000 0.00024 0.00031 0.00055 1.14368 D20 -3.05064 0.00000 0.00028 0.00038 0.00066 -3.04998 D21 -0.90181 0.00000 0.00017 0.00033 0.00051 -0.90130 D22 2.74610 0.00000 0.00025 0.00033 0.00058 2.74668 D23 -1.44766 0.00000 0.00028 0.00040 0.00068 -1.44698 D24 0.70116 0.00000 0.00018 0.00036 0.00054 0.70170 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.069831D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008716 1.013593 -0.033138 2 6 0 0.003269 1.081935 -2.089739 3 6 0 -1.344956 2.501524 -0.013002 4 6 0 0.015602 1.004367 2.024578 5 6 0 1.425420 2.441353 0.001429 6 8 0 -2.103252 3.399958 -0.009201 7 8 0 0.022175 1.041413 3.197084 8 8 0 2.221812 3.305708 0.030751 9 8 0 -0.000479 1.163227 -3.260021 10 15 0 1.809664 -0.735065 -0.130134 11 15 0 -1.866449 -0.657751 -0.000450 12 17 0 1.474616 -2.527074 -1.431351 13 17 0 2.518714 -1.732748 1.741357 14 17 0 3.781427 -0.069493 -0.958420 15 17 0 -3.807292 0.060519 0.856380 16 17 0 -2.618275 -1.549982 -1.908147 17 17 0 -1.610112 -2.511884 1.229622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057743 0.000000 3 C 2.011659 2.854082 0.000000 4 C 2.057749 4.115067 2.871294 0.000000 5 C 2.011652 2.871152 2.771067 2.854058 0.000000 6 O 3.186803 3.760225 1.175674 3.790073 3.656577 7 O 3.230370 5.287012 3.782277 1.173109 3.760471 8 O 3.186796 3.789931 3.656564 3.760170 1.175674 9 O 3.230363 1.173108 3.760557 5.287011 3.782043 10 P 2.512097 3.225617 4.521157 3.299555 3.202278 11 P 2.512111 3.299618 3.202051 3.225755 4.521156 12 Cl 4.079239 3.952629 5.937045 5.152014 5.171126 13 Cl 4.122052 5.378401 5.994563 3.719890 4.652501 14 Cl 4.032688 4.108546 5.812379 4.922692 3.574413 15 Cl 4.032556 4.923747 3.574553 4.107317 5.812107 16 Cl 4.121729 3.719200 4.650550 5.378507 5.994055 17 Cl 4.079725 5.151377 5.171913 3.954608 5.937800 6 7 8 9 10 6 O 0.000000 7 O 4.512254 0.000000 8 O 4.326275 4.471141 0.000000 9 O 4.471291 6.458294 4.511982 0.000000 10 P 5.694203 4.173891 4.064923 4.083666 0.000000 11 P 4.064622 4.083905 5.694195 4.174040 3.679213 12 Cl 7.067769 6.022134 6.059488 4.374730 2.239804 13 Cl 7.125426 4.005973 5.329200 6.304505 2.236202 14 Cl 6.896923 5.712644 3.847446 4.595626 2.239843 15 Cl 3.847705 4.594112 6.896594 5.714241 5.758156 16 Cl 5.326645 6.304814 7.124850 4.005237 4.840668 17 Cl 6.060342 4.377349 7.068614 6.021151 4.086672 11 12 13 14 15 11 P 0.000000 12 Cl 4.087122 0.000000 13 Cl 4.839335 3.433245 0.000000 14 Cl 5.758669 3.403637 3.413160 0.000000 15 Cl 2.239853 6.310936 6.634557 7.803785 0.000000 16 Cl 2.236208 4.234832 6.304041 6.637018 3.413222 17 Cl 2.239776 4.073887 4.232745 6.310428 3.403552 16 17 16 Cl 0.000000 17 Cl 3.433256 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 -0.000014 1.042220 -0.000081 2 6 0 -0.097673 1.071796 2.055131 3 6 0 1.383485 2.500531 0.077589 4 6 0 0.097489 1.071788 -2.055305 5 6 0 -1.383229 2.500795 -0.077665 6 8 0 2.159455 3.382204 0.129856 7 8 0 0.151280 1.130979 -3.225685 8 8 0 -2.159013 3.382633 -0.129929 9 8 0 -0.151718 1.130997 3.225497 10 15 0 -1.839427 -0.668443 -0.028728 11 15 0 1.839339 -0.668528 0.028622 12 17 0 -1.608158 -2.491422 1.251891 13 17 0 -2.472983 -1.615179 -1.953019 14 17 0 -3.836513 0.024105 0.712163 15 17 0 3.835689 0.023404 -0.714855 16 17 0 2.474588 -1.612536 1.953702 17 17 0 1.607463 -2.493234 -1.249376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316180 0.1748483 0.1495759 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6137591429 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071949 A.U. after 10 cycles Convg = 0.6013D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000003009 -0.000015405 0.000004907 2 6 0.000001807 -0.000002483 0.000009214 3 6 -0.000002159 -0.000000458 0.000003652 4 6 0.000000809 -0.000001266 -0.000012744 5 6 0.000005238 -0.000000990 0.000001248 6 8 -0.000001703 0.000002437 -0.000000582 7 8 -0.000000651 0.000001425 0.000010813 8 8 0.000000838 0.000001653 -0.000001404 9 8 -0.000002445 0.000002262 -0.000009025 10 15 -0.000013927 0.000003935 0.000001674 11 15 0.000013547 0.000008210 -0.000011440 12 17 0.000001074 -0.000000381 -0.000000925 13 17 0.000002436 0.000001106 -0.000000896 14 17 0.000004747 0.000001891 -0.000002610 15 17 -0.000003357 0.000002974 0.000001946 16 17 -0.000005161 -0.000002839 0.000003737 17 17 0.000001916 -0.000002073 0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015405 RMS 0.000005473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018363 RMS 0.000004192 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.66D-08 DEPred=-1.07D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.89D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00144 0.04140 0.04314 0.04417 Eigenvalues --- 0.04445 0.04568 0.04976 0.05433 0.05635 Eigenvalues --- 0.07600 0.07972 0.08332 0.08814 0.09249 Eigenvalues --- 0.09487 0.10065 0.10212 0.10647 0.10971 Eigenvalues --- 0.11351 0.11397 0.11652 0.11765 0.11908 Eigenvalues --- 0.13545 0.13768 0.14025 0.14639 0.15054 Eigenvalues --- 0.15527 0.16249 0.16668 0.17388 0.19611 Eigenvalues --- 0.20795 0.25001 0.25645 0.26315 0.28361 Eigenvalues --- 0.30710 1.07552 1.08404 1.08610 1.21117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.61104197D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.60973 -0.56133 -0.26891 0.20248 0.01802 Iteration 1 RMS(Cart)= 0.00054069 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88857 0.00000 0.00000 0.00001 0.00001 3.88858 R2 3.80148 0.00000 0.00001 0.00002 0.00003 3.80151 R3 3.88858 0.00000 -0.00002 0.00001 -0.00001 3.88858 R4 3.80147 0.00000 0.00002 0.00002 0.00004 3.80151 R5 4.74717 -0.00001 -0.00009 -0.00001 -0.00011 4.74707 R6 4.74720 -0.00001 -0.00011 -0.00002 -0.00013 4.74707 R7 2.21685 0.00001 0.00000 0.00001 0.00000 2.21686 R8 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R9 2.21686 0.00001 0.00000 0.00000 0.00000 2.21686 R10 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R11 4.23262 0.00000 0.00002 -0.00002 0.00000 4.23261 R12 4.22581 0.00000 -0.00001 0.00000 -0.00001 4.22580 R13 4.23269 0.00001 0.00004 0.00002 0.00006 4.23275 R14 4.23271 0.00000 -0.00001 0.00002 0.00002 4.23272 R15 4.22582 0.00000 0.00004 -0.00002 0.00002 4.22584 R16 4.23256 0.00000 0.00001 0.00001 0.00002 4.23258 A1 1.55445 0.00000 -0.00001 0.00000 0.00000 1.55445 A2 1.56626 0.00000 -0.00001 0.00001 0.00000 1.56627 A3 1.55722 0.00000 0.00002 -0.00001 0.00001 1.55724 A4 1.60393 0.00000 0.00001 0.00001 0.00002 1.60394 A5 1.56635 0.00000 -0.00004 0.00000 -0.00004 1.56632 A6 1.51953 0.00000 0.00001 0.00000 0.00001 1.51955 A7 1.56047 0.00000 0.00004 0.00001 0.00004 1.56052 A8 1.55444 0.00000 0.00000 0.00000 0.00000 1.55444 A9 1.60389 0.00000 0.00002 0.00001 0.00003 1.60392 A10 1.55730 0.00000 0.00000 -0.00002 -0.00002 1.55728 A11 1.56063 -0.00001 -0.00003 -0.00003 -0.00006 1.56057 A12 1.64338 0.00001 -0.00002 0.00002 0.00000 1.64338 A13 2.06249 0.00000 0.00013 0.00005 0.00018 2.06267 A14 2.10083 0.00000 0.00000 -0.00002 -0.00003 2.10081 A15 2.02477 0.00000 -0.00005 -0.00005 -0.00010 2.02467 A16 1.74841 0.00000 -0.00003 0.00001 -0.00002 1.74839 A17 1.72601 0.00000 -0.00006 0.00001 -0.00005 1.72596 A18 1.73446 0.00000 -0.00001 0.00000 -0.00001 1.73445 A19 2.02465 -0.00001 0.00005 -0.00002 0.00003 2.02468 A20 2.10054 0.00002 0.00007 0.00005 0.00012 2.10066 A21 2.06290 -0.00001 -0.00004 -0.00005 -0.00009 2.06280 A22 1.73449 -0.00001 -0.00004 0.00000 -0.00004 1.73445 A23 1.72596 0.00001 0.00000 0.00000 0.00000 1.72597 A24 1.74843 -0.00001 -0.00005 0.00002 -0.00003 1.74840 A25 3.16488 0.00000 -0.00003 0.00000 -0.00003 3.16485 A26 3.17883 0.00000 0.00000 0.00000 0.00000 3.17884 A27 3.16701 0.00000 -0.00007 0.00002 -0.00004 3.16696 A28 3.17885 0.00000 -0.00004 0.00002 -0.00003 3.17883 A29 3.10490 0.00000 -0.00001 -0.00008 -0.00009 3.10482 A30 3.14986 0.00000 0.00000 -0.00001 0.00000 3.14986 A31 3.17493 0.00000 0.00000 0.00009 0.00009 3.17502 A32 3.14991 0.00000 0.00000 -0.00003 -0.00003 3.14988 D1 -0.89982 0.00000 -0.00038 -0.00021 -0.00059 -0.90041 D2 -3.04834 0.00000 -0.00048 -0.00025 -0.00073 -3.04907 D3 1.14500 0.00000 -0.00040 -0.00019 -0.00059 1.14440 D4 2.26287 0.00000 -0.00037 -0.00022 -0.00059 2.26229 D5 0.11435 0.00000 -0.00047 -0.00026 -0.00073 0.11363 D6 -1.97549 0.00000 -0.00039 -0.00020 -0.00059 -1.97609 D7 -2.46622 0.00000 -0.00037 -0.00022 -0.00059 -2.46681 D8 1.66845 0.00000 -0.00047 -0.00026 -0.00073 1.66771 D9 -0.42140 0.00000 -0.00040 -0.00020 -0.00060 -0.42200 D10 0.70321 0.00000 -0.00037 -0.00020 -0.00057 0.70264 D11 -1.44531 0.00000 -0.00046 -0.00025 -0.00071 -1.44602 D12 2.74803 0.00000 -0.00039 -0.00018 -0.00058 2.74745 D13 -1.97691 0.00000 0.00022 0.00016 0.00038 -1.97653 D14 0.11261 0.00000 0.00026 0.00019 0.00045 0.11306 D15 2.26129 0.00000 0.00021 0.00021 0.00042 2.26171 D16 -0.42281 0.00000 0.00021 0.00017 0.00038 -0.42244 D17 1.66671 0.00000 0.00026 0.00019 0.00045 1.66716 D18 -2.46779 0.00000 0.00020 0.00022 0.00042 -2.46737 D19 1.14368 0.00000 0.00017 0.00017 0.00034 1.14402 D20 -3.04998 0.00000 0.00022 0.00019 0.00041 -3.04957 D21 -0.90130 0.00000 0.00017 0.00022 0.00038 -0.90092 D22 2.74668 0.00000 0.00019 0.00017 0.00036 2.74705 D23 -1.44698 0.00000 0.00024 0.00020 0.00044 -1.44654 D24 0.70170 0.00000 0.00019 0.00022 0.00041 0.70211 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-5.287157D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008693 1.013556 -0.033107 2 6 0 0.003289 1.082141 -2.089704 3 6 0 -1.344894 2.501582 -0.012827 4 6 0 0.015479 1.004146 2.024606 5 6 0 1.425519 2.441220 0.001662 6 8 0 -2.103129 3.400065 -0.008938 7 8 0 0.021904 1.041115 3.197117 8 8 0 2.221997 3.305491 0.031077 9 8 0 -0.000508 1.163606 -3.259975 10 15 0 1.809574 -0.735083 -0.130235 11 15 0 -1.866452 -0.657712 -0.000611 12 17 0 1.474412 -2.527650 -1.430653 13 17 0 2.519488 -1.731951 1.741356 14 17 0 3.780959 -0.069548 -0.959531 15 17 0 -3.807546 0.060672 0.855578 16 17 0 -2.617879 -1.550517 -1.908206 17 17 0 -1.610306 -2.511534 1.229990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057747 0.000000 3 C 2.011674 2.854090 0.000000 4 C 2.057746 4.115067 2.871248 0.000000 5 C 2.011673 2.871176 2.771109 2.854067 0.000000 6 O 3.186817 3.760233 1.175673 3.790017 3.656618 7 O 3.230368 5.287013 3.782174 1.173111 3.760500 8 O 3.186816 3.789942 3.656625 3.760196 1.175672 9 O 3.230368 1.173110 3.760522 5.287011 3.782080 10 P 2.512040 3.225599 4.521112 3.299551 3.202155 11 P 2.512044 3.299595 3.202079 3.225669 4.521113 12 Cl 4.079413 3.953371 5.937330 5.151785 5.171420 13 Cl 4.121968 5.378419 5.994448 3.719747 4.651737 14 Cl 4.032538 4.107855 5.812171 4.923082 3.574345 15 Cl 4.032547 4.923469 3.574469 4.107589 5.812156 16 Cl 4.121814 3.719455 4.651071 5.378465 5.994216 17 Cl 4.079563 5.151558 5.171689 3.954061 5.937575 6 7 8 9 10 6 O 0.000000 7 O 4.512117 0.000000 8 O 4.326345 4.471199 0.000000 9 O 4.471242 6.458293 4.512009 0.000000 10 P 5.694155 4.173957 4.064770 4.083710 0.000000 11 P 4.064681 4.083793 5.694154 4.174015 3.679125 12 Cl 7.068089 6.021804 6.059791 4.375748 2.239803 13 Cl 7.125286 4.005878 5.328169 6.304597 2.236197 14 Cl 6.896690 5.713300 3.847409 4.594802 2.239873 15 Cl 3.847593 4.594428 6.896669 5.713824 5.758219 16 Cl 5.327330 6.304707 7.125028 4.005543 4.840294 17 Cl 6.060100 4.376644 7.068360 6.021453 4.086755 11 12 13 14 15 11 P 0.000000 12 Cl 4.086939 0.000000 13 Cl 4.839929 3.433215 0.000000 14 Cl 5.758361 3.403583 3.413164 0.000000 15 Cl 2.239861 6.310733 6.635470 7.803653 0.000000 16 Cl 2.236216 4.234347 6.304344 6.636142 3.413171 17 Cl 2.239787 4.073668 4.233726 6.310550 3.403571 16 17 16 Cl 0.000000 17 Cl 3.433225 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 1.042183 -0.000039 2 6 0 -0.097692 1.071773 2.055175 3 6 0 1.383415 2.500593 0.077646 4 6 0 0.097596 1.071794 -2.055256 5 6 0 -1.383338 2.500669 -0.077669 6 8 0 2.159325 3.382317 0.129918 7 8 0 0.151530 1.131036 -3.225628 8 8 0 -2.159209 3.382427 -0.129931 9 8 0 -0.151683 1.131016 3.225543 10 15 0 -1.839341 -0.668474 -0.028737 11 15 0 1.839336 -0.668484 0.028663 12 17 0 -1.607916 -2.492138 1.250876 13 17 0 -2.473735 -1.614164 -1.953260 14 17 0 -3.836105 0.023915 0.713261 15 17 0 3.835901 0.023639 -0.714085 16 17 0 2.474190 -1.613265 1.953503 17 17 0 1.607693 -2.492732 -1.250050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316204 0.1748486 0.1495763 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6155020476 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071957 A.U. after 10 cycles Convg = 0.6224D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000002743 -0.000005869 0.000002411 2 6 -0.000003309 -0.000000787 0.000006684 3 6 -0.000001506 -0.000000743 0.000002540 4 6 -0.000003899 -0.000000409 -0.000006231 5 6 0.000003168 -0.000002337 -0.000000576 6 8 -0.000000822 0.000001209 -0.000000478 7 8 0.000002217 0.000000492 0.000005151 8 8 0.000000062 0.000001902 -0.000000236 9 8 -0.000000020 0.000000721 -0.000005733 10 15 -0.000001757 0.000000179 -0.000000556 11 15 0.000003589 0.000000433 -0.000009498 12 17 -0.000001908 0.000000911 -0.000000715 13 17 0.000001591 0.000000391 0.000000332 14 17 0.000001842 0.000001707 -0.000001126 15 17 -0.000002138 0.000003086 0.000002564 16 17 -0.000002219 -0.000000480 0.000002914 17 17 0.000002364 -0.000000408 0.000002553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009498 RMS 0.000002880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009711 RMS 0.000002643 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.69D-09 DEPred=-5.29D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.64D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00144 0.04205 0.04365 0.04411 Eigenvalues --- 0.04444 0.04561 0.04733 0.05283 0.05643 Eigenvalues --- 0.07200 0.07670 0.08133 0.08801 0.09250 Eigenvalues --- 0.09484 0.10087 0.10197 0.10697 0.10943 Eigenvalues --- 0.11346 0.11416 0.11636 0.11666 0.11826 Eigenvalues --- 0.13617 0.13832 0.14065 0.14462 0.15072 Eigenvalues --- 0.15517 0.16418 0.16599 0.17441 0.19655 Eigenvalues --- 0.21028 0.25000 0.25535 0.26347 0.27795 Eigenvalues --- 0.29594 1.07554 1.08256 1.08600 1.16191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.06456356D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.45714 -0.42169 -0.23893 0.21446 -0.01098 Iteration 1 RMS(Cart)= 0.00020624 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88858 0.00000 0.00000 -0.00001 -0.00001 3.88857 R2 3.80151 0.00000 0.00002 0.00000 0.00002 3.80153 R3 3.88858 0.00000 -0.00001 0.00000 -0.00001 3.88857 R4 3.80151 0.00000 0.00002 0.00000 0.00002 3.80153 R5 4.74707 0.00000 -0.00007 0.00001 -0.00005 4.74701 R6 4.74707 0.00000 -0.00008 0.00001 -0.00007 4.74701 R7 2.21686 0.00001 0.00000 0.00000 0.00001 2.21686 R8 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R9 2.21686 0.00001 0.00000 0.00000 0.00000 2.21686 R10 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R11 4.23261 0.00000 0.00000 -0.00001 -0.00001 4.23261 R12 4.22580 0.00000 0.00000 0.00001 0.00000 4.22580 R13 4.23275 0.00000 0.00004 -0.00001 0.00003 4.23278 R14 4.23272 0.00000 0.00003 0.00001 0.00004 4.23276 R15 4.22584 0.00000 0.00000 -0.00001 -0.00001 4.22582 R16 4.23258 0.00000 0.00002 0.00000 0.00002 4.23260 A1 1.55445 0.00000 -0.00001 0.00000 -0.00001 1.55443 A2 1.56627 0.00000 0.00000 0.00001 0.00001 1.56628 A3 1.55724 0.00000 0.00001 0.00001 0.00002 1.55725 A4 1.60394 0.00000 0.00000 0.00000 0.00001 1.60395 A5 1.56632 0.00000 -0.00002 -0.00001 -0.00003 1.56629 A6 1.51955 0.00000 0.00001 0.00000 0.00001 1.51955 A7 1.56052 0.00000 0.00000 0.00000 0.00001 1.56052 A8 1.55444 0.00000 0.00000 0.00000 0.00000 1.55444 A9 1.60392 0.00000 0.00002 0.00001 0.00003 1.60395 A10 1.55728 0.00000 -0.00001 -0.00001 -0.00002 1.55726 A11 1.56057 -0.00001 -0.00002 -0.00001 -0.00004 1.56053 A12 1.64338 0.00001 0.00001 0.00001 0.00002 1.64340 A13 2.06267 0.00000 0.00003 0.00001 0.00004 2.06272 A14 2.10081 0.00000 0.00000 -0.00001 -0.00001 2.10080 A15 2.02467 0.00000 -0.00001 -0.00002 -0.00004 2.02463 A16 1.74839 0.00000 0.00001 0.00001 0.00001 1.74840 A17 1.72596 0.00000 -0.00001 0.00001 0.00000 1.72596 A18 1.73445 0.00000 -0.00002 0.00001 -0.00001 1.73444 A19 2.02468 -0.00001 -0.00002 -0.00001 -0.00003 2.02465 A20 2.10066 0.00001 0.00007 0.00003 0.00011 2.10077 A21 2.06280 -0.00001 -0.00003 -0.00004 -0.00007 2.06273 A22 1.73445 0.00000 -0.00002 0.00001 -0.00001 1.73443 A23 1.72597 0.00001 0.00000 0.00000 0.00000 1.72597 A24 1.74840 0.00000 -0.00001 0.00001 0.00000 1.74840 A25 3.16485 0.00000 -0.00002 0.00001 -0.00001 3.16484 A26 3.17884 0.00000 0.00001 0.00000 0.00001 3.17884 A27 3.16696 0.00000 0.00000 0.00001 0.00001 3.16697 A28 3.17883 0.00000 0.00000 0.00001 0.00001 3.17884 A29 3.10482 0.00000 -0.00003 0.00004 0.00000 3.10482 A30 3.14986 0.00000 -0.00002 0.00006 0.00004 3.14990 A31 3.17502 0.00000 0.00004 -0.00005 -0.00001 3.17501 A32 3.14988 0.00000 -0.00001 0.00002 0.00001 3.14989 D1 -0.90041 0.00000 -0.00010 -0.00012 -0.00021 -0.90062 D2 -3.04907 0.00000 -0.00014 -0.00013 -0.00027 -3.04934 D3 1.14440 0.00000 -0.00010 -0.00011 -0.00021 1.14419 D4 2.26229 0.00000 -0.00010 -0.00013 -0.00022 2.26206 D5 0.11363 0.00000 -0.00014 -0.00014 -0.00028 0.11334 D6 -1.97609 0.00000 -0.00010 -0.00012 -0.00022 -1.97631 D7 -2.46681 0.00000 -0.00009 -0.00013 -0.00023 -2.46704 D8 1.66771 0.00000 -0.00014 -0.00015 -0.00028 1.66743 D9 -0.42200 0.00000 -0.00010 -0.00013 -0.00023 -0.42223 D10 0.70264 0.00000 -0.00009 -0.00012 -0.00021 0.70244 D11 -1.44602 0.00000 -0.00013 -0.00013 -0.00026 -1.44628 D12 2.74745 0.00000 -0.00010 -0.00011 -0.00021 2.74725 D13 -1.97653 0.00000 0.00004 0.00009 0.00013 -1.97641 D14 0.11306 0.00000 0.00006 0.00012 0.00017 0.11323 D15 2.26171 0.00000 0.00008 0.00013 0.00021 2.26193 D16 -0.42244 0.00000 0.00003 0.00009 0.00011 -0.42232 D17 1.66716 0.00000 0.00004 0.00011 0.00016 1.66732 D18 -2.46737 0.00000 0.00007 0.00012 0.00020 -2.46718 D19 1.14402 0.00000 0.00001 0.00007 0.00008 1.14410 D20 -3.04957 0.00000 0.00003 0.00010 0.00013 -3.04944 D21 -0.90092 0.00000 0.00006 0.00011 0.00017 -0.90075 D22 2.74705 0.00000 0.00003 0.00008 0.00011 2.74716 D23 -1.44654 0.00000 0.00005 0.00011 0.00015 -1.44639 D24 0.70211 0.00000 0.00007 0.00012 0.00019 0.70230 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.751587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0577 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0117 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0577 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0117 -DE/DX = 0.0 ! ! R5 R(1,10) 2.512 -DE/DX = 0.0 ! ! R6 R(1,11) 2.512 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1731 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1757 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1731 -DE/DX = 0.0 ! ! R10 R(5,8) 1.1757 -DE/DX = 0.0 ! ! R11 R(10,12) 2.2398 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2362 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2399 -DE/DX = 0.0 ! ! R14 R(11,15) 2.2399 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2362 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2398 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.0634 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.7405 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.2231 -DE/DX = 0.0 ! ! A4 A(2,1,11) 91.8993 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.7433 -DE/DX = 0.0 ! ! A6 A(3,1,5) 87.0636 -DE/DX = 0.0 ! ! A7 A(3,1,11) 89.4111 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.0626 -DE/DX = 0.0 ! ! A9 A(4,1,10) 91.8978 -DE/DX = 0.0 ! ! A10 A(4,1,11) 89.2255 -DE/DX = 0.0 ! ! A11 A(5,1,10) 89.4139 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1587 -DE/DX = 0.0 ! ! A13 A(1,10,12) 118.1824 -DE/DX = 0.0 ! ! A14 A(1,10,13) 120.3674 -DE/DX = 0.0 ! ! A15 A(1,10,14) 116.0049 -DE/DX = 0.0 ! ! A16 A(12,10,13) 100.1754 -DE/DX = 0.0 ! ! A17 A(12,10,14) 98.8902 -DE/DX = 0.0 ! ! A18 A(13,10,14) 99.3765 -DE/DX = 0.0 ! ! A19 A(1,11,15) 116.0056 -DE/DX = 0.0 ! ! A20 A(1,11,16) 120.359 -DE/DX = 0.0 ! ! A21 A(1,11,17) 118.19 -DE/DX = 0.0 ! ! A22 A(15,11,16) 99.3766 -DE/DX = 0.0 ! ! A23 A(15,11,17) 98.8905 -DE/DX = 0.0 ! ! A24 A(16,11,17) 100.1757 -DE/DX = 0.0 ! ! A25 L(1,2,9,11,-1) 181.3325 -DE/DX = 0.0 ! ! A26 L(1,3,6,11,-1) 182.1339 -DE/DX = 0.0 ! ! A27 L(1,4,7,11,-1) 181.4537 -DE/DX = 0.0 ! ! A28 L(1,5,8,10,-1) 182.1334 -DE/DX = 0.0 ! ! A29 L(1,2,9,11,-2) 177.8929 -DE/DX = 0.0 ! ! A30 L(1,3,6,11,-2) 180.4736 -DE/DX = 0.0 ! ! A31 L(1,4,7,11,-2) 181.9155 -DE/DX = 0.0 ! ! A32 L(1,5,8,10,-2) 180.475 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) -51.5896 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) -174.6987 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) 65.5695 -DE/DX = 0.0 ! ! D4 D(4,1,10,12) 129.6195 -DE/DX = 0.0 ! ! D5 D(4,1,10,13) 6.5103 -DE/DX = 0.0 ! ! D6 D(4,1,10,14) -113.2215 -DE/DX = 0.0 ! ! D7 D(5,1,10,12) -141.3379 -DE/DX = 0.0 ! ! D8 D(5,1,10,13) 95.5529 -DE/DX = 0.0 ! ! D9 D(5,1,10,14) -24.1789 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 40.2584 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -82.8508 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 157.4174 -DE/DX = 0.0 ! ! D13 D(2,1,11,15) -113.2471 -DE/DX = 0.0 ! ! D14 D(2,1,11,16) 6.4779 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 129.5867 -DE/DX = 0.0 ! ! D16 D(3,1,11,15) -24.2038 -DE/DX = 0.0 ! ! D17 D(3,1,11,16) 95.5212 -DE/DX = 0.0 ! ! D18 D(3,1,11,17) -141.37 -DE/DX = 0.0 ! ! D19 D(4,1,11,15) 65.5475 -DE/DX = 0.0 ! ! D20 D(4,1,11,16) -174.7275 -DE/DX = 0.0 ! ! D21 D(4,1,11,17) -51.6187 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) 157.3942 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -82.8809 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 40.228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.008693 1.013556 -0.033107 2 6 0 0.003289 1.082141 -2.089704 3 6 0 -1.344894 2.501582 -0.012827 4 6 0 0.015479 1.004146 2.024606 5 6 0 1.425519 2.441220 0.001662 6 8 0 -2.103129 3.400065 -0.008938 7 8 0 0.021904 1.041115 3.197117 8 8 0 2.221997 3.305491 0.031077 9 8 0 -0.000508 1.163606 -3.259975 10 15 0 1.809574 -0.735083 -0.130235 11 15 0 -1.866452 -0.657712 -0.000611 12 17 0 1.474412 -2.527650 -1.430653 13 17 0 2.519488 -1.731951 1.741356 14 17 0 3.780959 -0.069548 -0.959531 15 17 0 -3.807546 0.060672 0.855578 16 17 0 -2.617879 -1.550517 -1.908206 17 17 0 -1.610306 -2.511534 1.229990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057747 0.000000 3 C 2.011674 2.854090 0.000000 4 C 2.057746 4.115067 2.871248 0.000000 5 C 2.011673 2.871176 2.771109 2.854067 0.000000 6 O 3.186817 3.760233 1.175673 3.790017 3.656618 7 O 3.230368 5.287013 3.782174 1.173111 3.760500 8 O 3.186816 3.789942 3.656625 3.760196 1.175672 9 O 3.230368 1.173110 3.760522 5.287011 3.782080 10 P 2.512040 3.225599 4.521112 3.299551 3.202155 11 P 2.512044 3.299595 3.202079 3.225669 4.521113 12 Cl 4.079413 3.953371 5.937330 5.151785 5.171420 13 Cl 4.121968 5.378419 5.994448 3.719747 4.651737 14 Cl 4.032538 4.107855 5.812171 4.923082 3.574345 15 Cl 4.032547 4.923469 3.574469 4.107589 5.812156 16 Cl 4.121814 3.719455 4.651071 5.378465 5.994216 17 Cl 4.079563 5.151558 5.171689 3.954061 5.937575 6 7 8 9 10 6 O 0.000000 7 O 4.512117 0.000000 8 O 4.326345 4.471199 0.000000 9 O 4.471242 6.458293 4.512009 0.000000 10 P 5.694155 4.173957 4.064770 4.083710 0.000000 11 P 4.064681 4.083793 5.694154 4.174015 3.679125 12 Cl 7.068089 6.021804 6.059791 4.375748 2.239803 13 Cl 7.125286 4.005878 5.328169 6.304597 2.236197 14 Cl 6.896690 5.713300 3.847409 4.594802 2.239873 15 Cl 3.847593 4.594428 6.896669 5.713824 5.758219 16 Cl 5.327330 6.304707 7.125028 4.005543 4.840294 17 Cl 6.060100 4.376644 7.068360 6.021453 4.086755 11 12 13 14 15 11 P 0.000000 12 Cl 4.086939 0.000000 13 Cl 4.839929 3.433215 0.000000 14 Cl 5.758361 3.403583 3.413164 0.000000 15 Cl 2.239861 6.310733 6.635470 7.803653 0.000000 16 Cl 2.236216 4.234347 6.304344 6.636142 3.413171 17 Cl 2.239787 4.073668 4.233726 6.310550 3.403571 16 17 16 Cl 0.000000 17 Cl 3.433225 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 1.042183 -0.000039 2 6 0 -0.097692 1.071773 2.055175 3 6 0 1.383415 2.500593 0.077646 4 6 0 0.097596 1.071794 -2.055256 5 6 0 -1.383338 2.500669 -0.077669 6 8 0 2.159325 3.382317 0.129918 7 8 0 0.151530 1.131036 -3.225628 8 8 0 -2.159209 3.382427 -0.129931 9 8 0 -0.151683 1.131016 3.225543 10 15 0 -1.839341 -0.668474 -0.028737 11 15 0 1.839336 -0.668484 0.028663 12 17 0 -1.607916 -2.492138 1.250876 13 17 0 -2.473735 -1.614164 -1.953260 14 17 0 -3.836105 0.023915 0.713261 15 17 0 3.835901 0.023639 -0.714085 16 17 0 2.474190 -1.613265 1.953503 17 17 0 1.607693 -2.492732 -1.250050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316204 0.1748486 0.1495763 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27747 -19.27747 -10.37014 Alpha occ. eigenvalues -- -10.37013 -10.36915 -10.36915 -2.52824 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20004 -1.19934 -1.19425 Alpha occ. eigenvalues -- -1.19366 -0.90609 -0.90424 -0.85185 -0.85163 Alpha occ. eigenvalues -- -0.85118 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59876 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50113 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48893 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37983 -0.37949 -0.37611 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36010 -0.35820 -0.35707 -0.35561 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29474 -0.29375 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13172 -0.12985 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09818 -0.06681 -0.06491 Alpha virt. eigenvalues -- -0.05928 -0.04774 -0.03322 -0.03178 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17514 0.20347 0.21441 0.21962 0.24194 Alpha virt. eigenvalues -- 0.24424 0.27065 0.28817 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32211 0.32900 0.35756 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42701 0.45912 0.47469 0.47540 Alpha virt. eigenvalues -- 0.47955 0.49207 0.51454 0.52552 0.52708 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62459 0.62882 Alpha virt. eigenvalues -- 0.63730 0.63919 0.64765 0.65390 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67119 0.67697 0.68677 0.69283 Alpha virt. eigenvalues -- 0.70515 0.71565 0.71662 0.72332 0.72472 Alpha virt. eigenvalues -- 0.73334 0.75737 0.76855 0.77032 0.78512 Alpha virt. eigenvalues -- 0.79532 0.79792 0.79952 0.82039 0.82681 Alpha virt. eigenvalues -- 0.83239 0.86247 0.89189 0.89951 0.91645 Alpha virt. eigenvalues -- 0.93952 1.19156 1.19828 1.23418 1.63285 Alpha virt. eigenvalues -- 1.74867 1.76748 1.77346 5.93384 6.26394 Alpha virt. eigenvalues -- 6.32637 6.39268 6.84746 7.80021 12.49309 Alpha virt. eigenvalues -- 15.33211 17.56844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167373 -0.033394 -0.017959 -0.033381 -0.017977 0.007014 2 C -0.033394 5.385391 -0.010894 -0.009486 -0.010023 -0.000423 3 C -0.017959 -0.010894 5.433651 -0.010019 -0.018616 0.585596 4 C -0.033381 -0.009486 -0.010019 5.385377 -0.010893 -0.000032 5 C -0.017977 -0.010023 -0.018616 -0.010893 5.433677 -0.000443 6 O 0.007014 -0.000423 0.585596 -0.000032 -0.000443 7.494521 7 O 0.009025 0.000014 0.000009 0.593912 -0.000203 0.000035 8 O 0.007013 -0.000032 -0.000443 -0.000423 0.585600 0.000067 9 O 0.009024 0.593917 -0.000203 0.000014 0.000008 0.000048 10 P -0.015769 0.007012 -0.007431 0.009828 0.001712 0.000025 11 P -0.015760 0.009827 0.001710 0.007014 -0.007431 -0.001250 12 Cl -0.044331 -0.000864 0.000128 -0.000044 0.000087 0.000000 13 Cl -0.041243 -0.000043 0.000114 -0.000950 0.000246 0.000000 14 Cl -0.042568 -0.001106 0.000172 -0.000228 -0.000305 0.000000 15 Cl -0.042574 -0.000227 -0.000302 -0.001106 0.000172 0.000047 16 Cl -0.041246 -0.000955 0.000246 -0.000043 0.000114 0.000003 17 Cl -0.044329 -0.000044 0.000087 -0.000863 0.000127 0.000000 7 8 9 10 11 12 1 Mo 0.009025 0.007013 0.009024 -0.015769 -0.015760 -0.044331 2 C 0.000014 -0.000032 0.593917 0.007012 0.009827 -0.000864 3 C 0.000009 -0.000443 -0.000203 -0.007431 0.001710 0.000128 4 C 0.593912 -0.000423 0.000014 0.009828 0.007014 -0.000044 5 C -0.000203 0.585600 0.000008 0.001712 -0.007431 0.000087 6 O 0.000035 0.000067 0.000048 0.000025 -0.001250 0.000000 7 O 7.482000 0.000048 0.000000 -0.001105 -0.001124 0.000000 8 O 0.000048 7.494515 0.000035 -0.001250 0.000025 0.000000 9 O 0.000000 0.000035 7.481988 -0.001124 -0.001105 0.000095 10 P -0.001105 -0.001250 -0.001124 4.220383 0.001818 0.155002 11 P -0.001124 0.000025 -0.001105 0.001818 4.220374 -0.001859 12 Cl 0.000000 0.000000 0.000095 0.155002 -0.001859 7.080464 13 Cl 0.000161 0.000003 0.000000 0.159406 -0.000309 -0.032105 14 Cl 0.000001 0.000047 0.000069 0.156394 0.000061 -0.034090 15 Cl 0.000069 0.000000 0.000001 0.000061 0.156392 0.000000 16 Cl 0.000000 0.000000 0.000161 -0.000309 0.159406 0.000036 17 Cl 0.000094 0.000000 0.000000 -0.001860 0.155004 -0.000047 13 14 15 16 17 1 Mo -0.041243 -0.042568 -0.042574 -0.041246 -0.044329 2 C -0.000043 -0.001106 -0.000227 -0.000955 -0.000044 3 C 0.000114 0.000172 -0.000302 0.000246 0.000087 4 C -0.000950 -0.000228 -0.001106 -0.000043 -0.000863 5 C 0.000246 -0.000305 0.000172 0.000114 0.000127 6 O 0.000000 0.000000 0.000047 0.000003 0.000000 7 O 0.000161 0.000001 0.000069 0.000000 0.000094 8 O 0.000003 0.000047 0.000000 0.000000 0.000000 9 O 0.000000 0.000069 0.000001 0.000161 0.000000 10 P 0.159406 0.156394 0.000061 -0.000309 -0.001860 11 P -0.000309 0.000061 0.156392 0.159406 0.155004 12 Cl -0.032105 -0.034090 0.000000 0.000036 -0.000047 13 Cl 7.063974 -0.034008 0.000000 0.000000 0.000036 14 Cl -0.034008 7.077894 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.077898 -0.034007 -0.034092 16 Cl 0.000000 0.000000 -0.034007 7.063992 -0.032104 17 Cl 0.000036 0.000000 -0.034092 -0.032104 7.080453 Mulliken atomic charges: 1 1 Mo 0.191082 2 C 0.071330 3 C 0.044154 4 C 0.071322 5 C 0.044148 6 O -0.085208 7 O -0.082935 8 O -0.085205 9 O -0.082927 10 P 0.317207 11 P 0.317208 12 Cl -0.122472 13 Cl -0.115281 14 Cl -0.122334 15 Cl -0.122333 16 Cl -0.115294 17 Cl -0.122464 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191082 2 C 0.071330 3 C 0.044154 4 C 0.071322 5 C 0.044148 6 O -0.085208 7 O -0.082935 8 O -0.085205 9 O -0.082927 10 P 0.317207 11 P 0.317208 12 Cl -0.122472 13 Cl -0.115281 14 Cl -0.122334 15 Cl -0.122333 16 Cl -0.115294 17 Cl -0.122464 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.2891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.3104 Z= -0.0004 Tot= 1.3104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0820 YY= -173.3853 ZZ= -173.1413 XY= 0.0001 XZ= 0.5377 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5458 YY= 1.1509 ZZ= 1.3949 XY= 0.0001 XZ= 0.5377 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 4.3843 ZZZ= -0.0003 XYY= 0.0003 XXY= -0.5715 XXZ= -0.0015 XZZ= -0.0006 YZZ= 4.9563 YYZ= -0.0003 XYZ= -0.2278 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.2248 YYYY= -3090.8917 ZZZZ= -2111.4368 XXXY= -0.0013 XXXZ= -1.2006 YYYX= 0.0055 YYYZ= 0.0048 ZZZX= 9.3110 ZZZY= 0.0029 XXYY= -1340.7992 XXZZ= -1087.1562 YYZZ= -815.2817 XXYZ= 0.0018 YYXZ= -1.9584 ZZXY= 0.0008 N-N= 9.966155020476D+02 E-N=-3.396141267387D+03 KE= 5.115410195666D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\06-Ma r-2011\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\Cis_2nd_optimisation_lanl2dz\\0,1\Mo,0.0086934868,1.0135564403,- 0.0331067256\C,0.0032886569,1.0821406671,-2.0897038109\C,-1.3448940062 ,2.501582127,-0.012827074\C,0.0154785195,1.0041461271,2.0246062358\C,1 .4255194853,2.4412200676,0.0016623166\O,-2.1031294171,3.4000645618,-0. 0089379939\O,0.0219038688,1.0411153774,3.1971170101\O,2.2219967236,3.3 054911221,0.0310768639\O,-0.000507753,1.16360589,-3.2599751184\P,1.809 5739335,-0.7350828626,-0.1302349556\P,-1.8664522495,-0.6577116273,-0.0 006107784\Cl,1.4744124099,-2.5276496469,-1.4306534773\Cl,2.5194877303, -1.7319509651,1.7413563856\Cl,3.7809592338,-0.0695477376,-0.9595310211 \Cl,-3.8075462614,0.0606715824,0.8555778268\Cl,-2.6178786953,-1.550517 0897,-1.9082058793\Cl,-1.6103056658,-2.5115340335,1.2299901956\\Versio n=EM64L-G09RevB.01\State=1-A\HF=-623.577072\RMSD=6.224e-10\RMSF=2.880e -06\Dipole=0.0112288,0.5153364,0.0098957\Quadrupole=-1.8437744,0.85489 41,0.9888803,0.0482195,0.546155,-0.0148569\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 1 hours 19 minutes 2.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 6 14:01:31 2011.