Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/56954/Gau-8689.inp -scrdir=/home/scan-user-1/run/56954/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 8690. 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 8-Mar-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.841333.cx1b/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; ---------------------------------------------------- Loosely optimised (LANL2MB) of Mo(cis) for DZ ram209 ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00371 1.03546 0. C -1.51194 2.29886 0.59529 C 0.08393 0.25097 1.95506 C 1.32207 2.51531 0.56295 C -0.08476 1.87912 -1.9299 O -2.36017 3.06102 0.95154 O 2.0486 3.40067 0.90244 O 0.12903 -0.15432 3.0759 O -0.13501 2.39395 -3.0046 P -1.786 -0.63409 -0.62197 P 1.94519 -0.42042 -0.69444 Cl 2.99843 -1.9155 0.86042 Cl 1.76325 -1.93823 -2.54519 Cl 3.9401 0.70687 -1.4255 Cl -1.6687 -3.01803 -0.50133 Cl -3.90386 -0.36222 0.4955 Cl -2.63281 -0.4701 -2.87231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.061 estimate D2E/DX2 ! ! R2 R(1,3) 2.1081 estimate D2E/DX2 ! ! R3 R(1,4) 2.0603 estimate D2E/DX2 ! ! R4 R(1,5) 2.1081 estimate D2E/DX2 ! ! R5 R(1,10) 2.5253 estimate D2E/DX2 ! ! R6 R(1,11) 2.5241 estimate D2E/DX2 ! ! R7 R(2,6) 1.1947 estimate D2E/DX2 ! ! R8 R(3,8) 1.1927 estimate D2E/DX2 ! ! R9 R(4,7) 1.1946 estimate D2E/DX2 ! ! R10 R(5,9) 1.1927 estimate D2E/DX2 ! ! R11 R(10,15) 2.3899 estimate D2E/DX2 ! ! R12 R(10,16) 2.41 estimate D2E/DX2 ! ! R13 R(10,17) 2.41 estimate D2E/DX2 ! ! R14 R(11,12) 2.4004 estimate D2E/DX2 ! ! R15 R(11,13) 2.4004 estimate D2E/DX2 ! ! R16 R(11,14) 2.4052 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.3259 estimate D2E/DX2 ! ! A2 A(2,1,4) 87.2113 estimate D2E/DX2 ! ! A3 A(2,1,5) 89.3258 estimate D2E/DX2 ! ! A4 A(2,1,10) 87.4342 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.4006 estimate D2E/DX2 ! ! A6 A(3,1,10) 90.5366 estimate D2E/DX2 ! ! A7 A(3,1,11) 90.644 estimate D2E/DX2 ! ! A8 A(4,1,5) 89.4007 estimate D2E/DX2 ! ! A9 A(4,1,11) 89.8439 estimate D2E/DX2 ! ! A10 A(5,1,10) 90.5364 estimate D2E/DX2 ! ! A11 A(5,1,11) 90.6442 estimate D2E/DX2 ! ! A12 A(10,1,11) 95.5106 estimate D2E/DX2 ! ! A13 A(1,10,15) 127.7532 estimate D2E/DX2 ! ! A14 A(1,10,16) 115.7228 estimate D2E/DX2 ! ! A15 A(1,10,17) 115.7226 estimate D2E/DX2 ! ! A16 A(15,10,16) 97.5999 estimate D2E/DX2 ! ! A17 A(15,10,17) 97.6001 estimate D2E/DX2 ! ! A18 A(16,10,17) 96.6907 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.2331 estimate D2E/DX2 ! ! A20 A(1,11,13) 121.2333 estimate D2E/DX2 ! ! A21 A(1,11,14) 116.8243 estimate D2E/DX2 ! ! A22 A(12,11,13) 97.981 estimate D2E/DX2 ! ! A23 A(12,11,14) 97.1736 estimate D2E/DX2 ! ! A24 A(13,11,14) 97.1736 estimate D2E/DX2 ! ! A25 L(1,2,6,10,-1) 182.109 estimate D2E/DX2 ! ! A26 L(1,3,8,11,-1) 181.2566 estimate D2E/DX2 ! ! A27 L(1,4,7,11,-1) 182.3265 estimate D2E/DX2 ! ! A28 L(1,5,9,11,-1) 181.2567 estimate D2E/DX2 ! ! A29 L(1,2,6,10,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,3,8,11,-2) 177.9724 estimate D2E/DX2 ! ! A31 L(1,4,7,11,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,5,9,11,-2) 182.0276 estimate D2E/DX2 ! ! D1 D(2,1,10,15) -146.7308 estimate D2E/DX2 ! ! D2 D(2,1,10,16) -22.7627 estimate D2E/DX2 ! ! D3 D(2,1,10,17) 89.3011 estimate D2E/DX2 ! ! D4 D(3,1,10,15) -57.4296 estimate D2E/DX2 ! ! D5 D(3,1,10,16) 66.5384 estimate D2E/DX2 ! ! D6 D(3,1,10,17) 178.6022 estimate D2E/DX2 ! ! D7 D(5,1,10,15) 123.9682 estimate D2E/DX2 ! ! D8 D(5,1,10,16) -112.0638 estimate D2E/DX2 ! ! D9 D(5,1,10,17) 0.0 estimate D2E/DX2 ! ! D10 D(11,1,10,15) 33.2692 estimate D2E/DX2 ! ! D11 D(11,1,10,16) 157.2372 estimate D2E/DX2 ! ! D12 D(11,1,10,17) -90.6989 estimate D2E/DX2 ! ! D13 D(3,1,11,12) 0.0 estimate D2E/DX2 ! ! D14 D(3,1,11,13) 123.8928 estimate D2E/DX2 ! ! D15 D(3,1,11,14) -118.0535 estimate D2E/DX2 ! ! D16 D(4,1,11,12) 89.3988 estimate D2E/DX2 ! ! D17 D(4,1,11,13) -146.7084 estimate D2E/DX2 ! ! D18 D(4,1,11,14) -28.6547 estimate D2E/DX2 ! ! D19 D(5,1,11,12) 178.7977 estimate D2E/DX2 ! ! D20 D(5,1,11,13) -57.3095 estimate D2E/DX2 ! ! D21 D(5,1,11,14) 60.7442 estimate D2E/DX2 ! ! D22 D(10,1,11,12) -90.6012 estimate D2E/DX2 ! ! D23 D(10,1,11,13) 33.2915 estimate D2E/DX2 ! ! D24 D(10,1,11,14) 151.3453 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 0.003707 1.035457 0.000003 2 6 0 -1.511937 2.298862 0.595293 3 6 0 0.083933 0.250975 1.955065 4 6 0 1.322072 2.515312 0.562948 5 6 0 -0.084764 1.879117 -1.929899 6 8 0 -2.360168 3.061021 0.951536 7 8 0 2.048601 3.400672 0.902444 8 8 0 0.129028 -0.154316 3.075896 9 8 0 -0.135006 2.393950 -3.004600 10 15 0 -1.786001 -0.634087 -0.621973 11 15 0 1.945192 -0.420421 -0.694440 12 17 0 2.998431 -1.915496 0.860420 13 17 0 1.763246 -1.938234 -2.545190 14 17 0 3.940097 0.706870 -1.425500 15 17 0 -1.668701 -3.018027 -0.501333 16 17 0 -3.903864 -0.362221 0.495500 17 17 0 -2.632808 -0.470100 -2.872311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.061004 0.000000 3 C 2.108107 2.930806 0.000000 4 C 2.060331 2.842447 2.932269 0.000000 5 C 2.108106 2.930803 4.215715 2.932272 0.000000 6 O 3.255185 1.194693 3.857079 3.742685 3.857075 7 O 3.254264 3.739753 3.858565 1.194556 3.858567 8 O 3.300361 3.855417 1.192710 3.855539 5.407268 9 O 3.300361 3.855413 5.407268 3.855542 1.192711 10 P 2.525329 3.187324 3.304710 4.580706 3.304705 11 P 2.524123 4.583629 3.306801 3.253895 3.306805 12 Cl 4.291481 6.178554 3.792907 4.746655 5.629482 13 Cl 4.291482 6.208256 5.278732 5.448782 4.285545 14 Cl 4.199428 6.028492 5.148404 3.752125 4.222332 15 Cl 4.413504 5.431066 4.448819 6.379284 5.341506 16 Cl 4.179490 3.579475 4.290555 5.966168 5.048930 17 Cl 4.179486 4.576875 5.586071 6.029492 3.591586 6 7 8 9 10 6 O 0.000000 7 O 4.422105 0.000000 8 O 4.587744 4.587657 0.000000 9 O 4.587737 4.587660 6.598167 0.000000 10 P 4.057021 5.771248 4.191867 4.191862 0.000000 11 P 5.776313 4.142642 4.193411 4.193417 3.738009 12 Cl 7.313590 5.400518 4.030330 6.582411 5.170134 13 Cl 7.363571 6.361724 6.119611 4.752078 4.242254 14 Cl 7.133418 4.031582 5.960575 4.684683 5.935657 15 Cl 6.288385 7.549081 4.922321 6.156952 2.389871 16 Cl 3.782797 7.053851 4.792274 5.835364 2.409979 17 Cl 5.212001 7.151730 6.565716 3.802538 2.409979 11 12 13 14 15 11 P 0.000000 12 Cl 2.400449 0.000000 13 Cl 2.400445 3.622758 0.000000 14 Cl 2.405177 3.604022 3.604020 0.000000 15 Cl 4.454781 4.985184 4.137820 6.796142 0.000000 16 Cl 5.969155 7.084314 6.621612 8.146221 3.611501 17 Cl 5.069879 6.908929 4.646258 6.832393 3.611506 16 17 16 Cl 0.000000 17 Cl 3.601302 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 0.003571 1.041944 0.016395 2 6 0 -1.468897 2.484006 0.010547 3 6 0 0.017807 1.100471 2.123641 4 6 0 1.371749 2.582114 -0.014064 5 6 0 -0.016904 1.047942 -2.091604 6 8 0 -2.291098 3.350759 0.006515 7 8 0 2.128095 3.506554 -0.031812 8 8 0 0.026899 1.174791 3.313999 9 8 0 -0.027431 1.092576 -3.283433 10 15 0 -1.842262 -0.681089 0.053063 11 15 0 1.895254 -0.629194 0.021646 12 17 0 2.859226 -1.411544 2.076114 13 17 0 1.682983 -2.752934 -1.076901 14 17 0 3.947096 0.050784 -1.033083 15 17 0 -1.825129 -2.821363 1.116275 16 17 0 -3.966094 0.079148 0.901226 17 17 0 -2.642734 -1.402444 -2.102601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2174397 0.1593346 0.1374824 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 966.4487997349 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= 3145 LenP2D= 12052. 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 EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -623.541591631 A.U. after 24 cycles Convg = 0.5484D-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 -- -19.29783 -19.29653 -19.29557 -19.29536 -10.39076 Alpha occ. eigenvalues -- -10.39072 -10.39000 -10.38882 -2.55179 -1.57791 Alpha occ. eigenvalues -- -1.57778 -1.57353 -1.20147 -1.19983 -1.19874 Alpha occ. eigenvalues -- -1.19817 -0.86444 -0.86302 -0.83105 -0.83014 Alpha occ. eigenvalues -- -0.82923 -0.82735 -0.68423 -0.67322 -0.63127 Alpha occ. eigenvalues -- -0.61685 -0.61461 -0.61009 -0.52578 -0.51607 Alpha occ. eigenvalues -- -0.51577 -0.51392 -0.50974 -0.50740 -0.50088 Alpha occ. eigenvalues -- -0.49997 -0.49902 -0.49659 -0.49444 -0.46713 Alpha occ. eigenvalues -- -0.44788 -0.44047 -0.43907 -0.43536 -0.42731 Alpha occ. eigenvalues -- -0.42447 -0.36433 -0.36258 -0.36110 -0.36059 Alpha occ. eigenvalues -- -0.35475 -0.35257 -0.35006 -0.34834 -0.34655 Alpha occ. eigenvalues -- -0.34556 -0.34368 -0.34237 -0.30955 -0.30739 Alpha occ. eigenvalues -- -0.30659 Alpha virt. eigenvalues -- -0.20651 -0.20469 -0.16915 -0.16513 -0.16051 Alpha virt. eigenvalues -- -0.15526 -0.11815 -0.11723 -0.09161 -0.08811 Alpha virt. eigenvalues -- -0.08363 -0.07649 -0.06082 -0.05957 -0.03329 Alpha virt. eigenvalues -- -0.02776 0.00869 0.01396 0.02423 0.04896 Alpha virt. eigenvalues -- 0.16254 0.19488 0.20149 0.21018 0.23378 Alpha virt. eigenvalues -- 0.23515 0.25805 0.26017 0.27484 0.28059 Alpha virt. eigenvalues -- 0.31593 0.31878 0.34651 0.36158 0.38640 Alpha virt. eigenvalues -- 0.41095 0.41892 0.44044 0.45557 0.46301 Alpha virt. eigenvalues -- 0.46665 0.46834 0.49943 0.51023 0.51453 Alpha virt. eigenvalues -- 0.54713 0.54930 0.55256 0.61149 0.61205 Alpha virt. eigenvalues -- 0.61810 0.63234 0.63471 0.65581 0.66181 Alpha virt. eigenvalues -- 0.66873 0.67224 0.68382 0.68777 0.69097 Alpha virt. eigenvalues -- 0.70107 0.70949 0.71121 0.71538 0.72247 Alpha virt. eigenvalues -- 0.73113 0.74711 0.75008 0.75509 0.77098 Alpha virt. eigenvalues -- 0.77819 0.78287 0.78730 0.79809 0.80174 Alpha virt. eigenvalues -- 0.81365 0.83718 0.86546 0.87662 0.88616 Alpha virt. eigenvalues -- 0.92291 1.14731 1.15688 1.18307 1.58844 Alpha virt. eigenvalues -- 1.72492 1.73798 1.74624 5.66355 5.81377 Alpha virt. eigenvalues -- 5.91536 6.15433 6.47187 7.26728 10.99334 Alpha virt. eigenvalues -- 14.14665 16.53468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.819455 0.035554 0.021135 0.028359 0.013216 0.003903 2 C 0.035554 5.345600 -0.006744 -0.016974 -0.009609 0.583402 3 C 0.021135 -0.006744 5.303034 -0.007929 -0.008374 -0.000054 4 C 0.028359 -0.016974 -0.007929 5.354300 -0.007246 -0.000441 5 C 0.013216 -0.009609 -0.008374 -0.007246 5.309538 -0.000222 6 O 0.003903 0.583402 -0.000054 -0.000441 -0.000222 7.497364 7 O 0.004693 -0.000431 -0.000389 0.582074 -0.000052 0.000044 8 O 0.004034 -0.000068 0.591907 -0.000076 0.000008 0.000025 9 O 0.004017 -0.000036 0.000009 -0.000126 0.593487 0.000028 10 P 0.055058 -0.001125 0.008631 -0.007620 0.007636 -0.001141 11 P 0.054827 -0.007672 0.008823 0.003014 0.009054 0.000024 12 Cl -0.024565 0.000055 0.001544 0.000129 -0.000020 0.000000 13 Cl -0.025666 0.000047 0.000019 0.000032 -0.000099 0.000000 14 Cl -0.025061 0.000079 -0.000082 0.001587 -0.000573 0.000000 15 Cl -0.022182 0.000042 0.000172 0.000028 0.000029 0.000000 16 Cl -0.025308 0.002609 -0.000603 0.000092 -0.000124 -0.000472 17 Cl -0.024973 0.000024 -0.000020 0.000085 0.000272 0.000006 7 8 9 10 11 12 1 Mo 0.004693 0.004034 0.004017 0.055058 0.054827 -0.024565 2 C -0.000431 -0.000068 -0.000036 -0.001125 -0.007672 0.000055 3 C -0.000389 0.591907 0.000009 0.008631 0.008823 0.001544 4 C 0.582074 -0.000076 -0.000126 -0.007620 0.003014 0.000129 5 C -0.000052 0.000008 0.593487 0.007636 0.009054 -0.000020 6 O 0.000044 0.000025 0.000028 -0.001141 0.000024 0.000000 7 O 7.500318 0.000029 0.000025 0.000024 -0.000957 0.000003 8 O 0.000029 7.490013 0.000000 -0.000807 -0.000995 -0.000050 9 O 0.000025 0.000000 7.486199 -0.000955 -0.000847 0.000000 10 P 0.000024 -0.000807 -0.000955 4.060817 0.004432 -0.000042 11 P -0.000957 -0.000995 -0.000847 0.004432 4.060121 0.167709 12 Cl 0.000003 -0.000050 0.000000 -0.000042 0.167709 7.033701 13 Cl 0.000000 0.000000 0.000033 -0.001010 0.167512 -0.019064 14 Cl -0.000081 0.000000 0.000040 0.000036 0.163120 -0.019842 15 Cl 0.000000 0.000023 0.000000 0.169098 -0.000584 -0.000009 16 Cl 0.000000 0.000031 0.000000 0.164309 0.000028 0.000000 17 Cl 0.000000 0.000000 -0.000373 0.164852 -0.000129 0.000000 13 14 15 16 17 1 Mo -0.025666 -0.025061 -0.022182 -0.025308 -0.024973 2 C 0.000047 0.000079 0.000042 0.002609 0.000024 3 C 0.000019 -0.000082 0.000172 -0.000603 -0.000020 4 C 0.000032 0.001587 0.000028 0.000092 0.000085 5 C -0.000099 -0.000573 0.000029 -0.000124 0.000272 6 O 0.000000 0.000000 0.000000 -0.000472 0.000006 7 O 0.000000 -0.000081 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000023 0.000031 0.000000 9 O 0.000033 0.000040 0.000000 0.000000 -0.000373 10 P -0.001010 0.000036 0.169098 0.164309 0.164852 11 P 0.167512 0.163120 -0.000584 0.000028 -0.000129 12 Cl -0.019064 -0.019842 -0.000009 0.000000 0.000000 13 Cl 7.033926 -0.019447 -0.000012 0.000000 -0.000020 14 Cl -0.019447 7.049213 0.000000 0.000000 0.000000 15 Cl -0.000012 0.000000 7.018887 -0.019594 -0.019442 16 Cl 0.000000 0.000000 -0.019594 7.048162 -0.019393 17 Cl -0.000020 0.000000 -0.019442 -0.019393 7.046580 Mulliken atomic charges: 1 1 Mo 0.103505 2 C 0.075249 3 C 0.088922 4 C 0.070712 5 C 0.093081 6 O -0.082466 7 O -0.085299 8 O -0.084075 9 O -0.081501 10 P 0.377807 11 P 0.372520 12 Cl -0.139550 13 Cl -0.136253 14 Cl -0.148990 15 Cl -0.126458 16 Cl -0.149735 17 Cl -0.147469 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.103505 2 C 0.075249 3 C 0.088922 4 C 0.070712 5 C 0.093081 6 O -0.082466 7 O -0.085299 8 O -0.084075 9 O -0.081501 10 P 0.377807 11 P 0.372520 12 Cl -0.139550 13 Cl -0.136253 14 Cl -0.148990 15 Cl -0.126458 16 Cl -0.149735 17 Cl -0.147469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4966.1179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0833 Y= 2.9625 Z= 0.3435 Tot= 2.9836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.7193 YY= -172.7235 ZZ= -173.5853 XY= 0.1466 XZ= -0.2681 YZ= -0.4339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7099 YY= 4.2859 ZZ= 3.4240 XY= 0.1466 XZ= -0.2681 YZ= -0.4339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3999 YYY= 13.9861 ZZZ= -0.3205 XYY= -1.1036 XXY= 8.1228 XXZ= 1.2729 XZZ= 0.0839 YZZ= 7.3467 YYZ= 0.5702 XYZ= 2.2011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5242.9552 YYYY= -3232.4684 ZZZZ= -2242.7016 XXXY= 3.6555 XXXZ= 2.7466 YYYX= -3.1934 YYYZ= -0.7370 ZZZX= -0.8354 ZZZY= -3.8089 XXYY= -1451.8296 XXZZ= -1199.3007 YYZZ= -865.4030 XXYZ= -0.8796 YYXZ= 0.7784 ZZXY= -0.6884 N-N= 9.664487997349D+02 E-N=-3.334896545015D+03 KE= 5.105682044349D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3145 LenP2D= 12052. 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 -0.001246265 0.008994359 0.008923019 2 6 -0.018662712 0.018854339 0.008313214 3 6 0.001241674 -0.008904725 0.025931347 4 6 0.015545324 0.020490929 0.006324951 5 6 -0.000264047 0.012622281 -0.026248015 6 8 0.029520795 -0.026430050 -0.012414474 7 8 -0.024449226 -0.030383548 -0.011140837 8 8 -0.001758206 0.014124303 -0.039145278 9 8 0.001942375 -0.018326128 0.038871522 10 15 -0.030434952 -0.016507054 -0.014188395 11 15 0.028748023 -0.018340074 -0.011057709 12 17 -0.012567135 0.016809268 -0.016499653 13 17 0.000992122 0.017480479 0.020622117 14 17 -0.022508056 -0.011428186 0.008182377 15 17 0.000364694 0.026592163 0.000222686 16 17 0.024273743 -0.003414279 -0.011279799 17 17 0.009261850 -0.002234075 0.024582927 ------------------------------------------------------------------- Cartesian Forces: Max 0.039145278 RMS 0.018341673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043017816 RMS 0.013030012 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 0.04408 0.04408 Eigenvalues --- 0.04409 0.04409 0.04434 0.04434 0.04434 Eigenvalues --- 0.04434 0.04435 0.05219 0.05796 0.09257 Eigenvalues --- 0.09281 0.09455 0.09618 0.10486 0.10886 Eigenvalues --- 0.11283 0.11283 0.11408 0.11532 0.11532 Eigenvalues --- 0.11817 0.13729 0.13729 0.13738 0.15184 Eigenvalues --- 0.15431 0.15458 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.07536 1.07607 1.08573 1.08573 RFO step: Lambda=-3.94089466D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.04683624 RMS(Int)= 0.00015325 Iteration 2 RMS(Cart)= 0.00034447 RMS(Int)= 0.00002615 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89473 -0.01381 0.00000 -0.04615 -0.04615 3.84858 R2 3.98374 -0.01422 0.00000 -0.05207 -0.05207 3.93167 R3 3.89346 -0.01412 0.00000 -0.04711 -0.04711 3.84635 R4 3.98374 -0.01391 0.00000 -0.05096 -0.05096 3.93278 R5 4.77218 -0.00523 0.00000 -0.02563 -0.02563 4.74655 R6 4.76990 -0.00705 0.00000 -0.03453 -0.03453 4.73537 R7 2.25764 -0.04152 0.00000 -0.02411 -0.02411 2.23353 R8 2.25390 -0.04165 0.00000 -0.02396 -0.02396 2.22993 R9 2.25738 -0.04056 0.00000 -0.02353 -0.02353 2.23385 R10 2.25390 -0.04302 0.00000 -0.02475 -0.02475 2.22915 R11 4.51620 -0.02650 0.00000 -0.10884 -0.10884 4.40737 R12 4.55420 -0.02695 0.00000 -0.11456 -0.11456 4.43964 R13 4.55420 -0.02636 0.00000 -0.11207 -0.11207 4.44213 R14 4.53619 -0.02667 0.00000 -0.11157 -0.11157 4.42462 R15 4.53618 -0.02703 0.00000 -0.11306 -0.11306 4.42312 R16 4.54513 -0.02651 0.00000 -0.11180 -0.11180 4.43333 A1 1.55903 0.00050 0.00000 0.00280 0.00280 1.56183 A2 1.52212 -0.00053 0.00000 -0.00118 -0.00119 1.52094 A3 1.55903 0.00018 0.00000 0.00033 0.00032 1.55935 A4 1.52602 0.00374 0.00000 0.00837 0.00837 1.53439 A5 1.56033 0.00042 0.00000 0.00135 0.00135 1.56169 A6 1.58016 -0.00022 0.00000 -0.00022 -0.00022 1.57994 A7 1.58204 0.00068 0.00000 0.00261 0.00261 1.58464 A8 1.56034 -0.00090 0.00000 -0.00350 -0.00352 1.55682 A9 1.56807 -0.00195 0.00000 -0.00438 -0.00438 1.56369 A10 1.58016 0.00084 0.00000 0.00284 0.00283 1.58299 A11 1.58204 -0.00143 0.00000 -0.00597 -0.00597 1.57607 A12 1.66697 -0.00125 0.00000 -0.00280 -0.00281 1.66417 A13 2.22971 -0.00637 0.00000 -0.01720 -0.01724 2.21247 A14 2.01974 -0.00021 0.00000 -0.00147 -0.00159 2.01815 A15 2.01974 0.00312 0.00000 0.01110 0.01113 2.03087 A16 1.70344 0.00279 0.00000 0.00059 0.00045 1.70389 A17 1.70344 0.00204 0.00000 0.00572 0.00579 1.70923 A18 1.68757 0.00016 0.00000 0.00633 0.00629 1.69386 A19 2.11592 -0.00190 0.00000 -0.00410 -0.00410 2.11182 A20 2.11592 -0.00193 0.00000 -0.00459 -0.00460 2.11132 A21 2.03897 -0.00195 0.00000 -0.00421 -0.00422 2.03475 A22 1.71009 0.00261 0.00000 0.00565 0.00565 1.71574 A23 1.69600 0.00255 0.00000 0.00615 0.00615 1.70215 A24 1.69600 0.00237 0.00000 0.00505 0.00505 1.70105 A25 3.17840 0.00013 0.00000 0.00104 0.00104 3.17944 A26 3.16352 0.00028 0.00000 0.00220 0.00220 3.16572 A27 3.18220 -0.00056 0.00000 -0.00435 -0.00435 3.17785 A28 3.16353 0.00014 0.00000 0.00111 0.00111 3.16463 A29 3.14159 0.00009 0.00000 0.00069 0.00069 3.14229 A30 3.10620 0.00023 0.00000 0.00178 0.00178 3.10799 A31 3.14159 0.00083 0.00000 0.00642 0.00642 3.14802 A32 3.17698 0.00049 0.00000 0.00378 0.00378 3.18077 D1 -2.56094 0.00050 0.00000 0.00481 0.00478 -2.55616 D2 -0.39728 -0.00211 0.00000 -0.01502 -0.01501 -0.41229 D3 1.55860 0.00018 0.00000 0.00021 0.00023 1.55883 D4 -1.00234 0.00105 0.00000 0.00770 0.00767 -0.99467 D5 1.16131 -0.00157 0.00000 -0.01213 -0.01211 1.14920 D6 3.11720 0.00072 0.00000 0.00311 0.00312 3.12032 D7 2.16365 0.00033 0.00000 0.00452 0.00448 2.16813 D8 -1.95588 -0.00229 0.00000 -0.01531 -0.01530 -1.97119 D9 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00007 D10 0.58066 0.00170 0.00000 0.01027 0.01024 0.59089 D11 2.74431 -0.00091 0.00000 -0.00956 -0.00955 2.73476 D12 -1.58300 0.00138 0.00000 0.00567 0.00569 -1.57730 D13 0.00000 0.00016 0.00000 0.00206 0.00206 0.00206 D14 2.16234 0.00007 0.00000 0.00139 0.00139 2.16373 D15 -2.06042 -0.00003 0.00000 0.00069 0.00069 -2.05973 D16 1.56030 0.00055 0.00000 0.00335 0.00334 1.56364 D17 -2.56055 0.00046 0.00000 0.00268 0.00267 -2.55787 D18 -0.50012 0.00036 0.00000 0.00198 0.00197 -0.49815 D19 3.12061 -0.00037 0.00000 -0.00018 -0.00018 3.12043 D20 -1.00024 -0.00045 0.00000 -0.00085 -0.00085 -1.00109 D21 1.06019 -0.00056 0.00000 -0.00155 -0.00155 1.05864 D22 -1.58129 0.00033 0.00000 0.00206 0.00206 -1.57923 D23 0.58105 0.00024 0.00000 0.00139 0.00140 0.58244 D24 2.64147 0.00014 0.00000 0.00069 0.00070 2.64217 Item Value Threshold Converged? Maximum Force 0.043018 0.000450 NO RMS Force 0.013030 0.000300 NO Maximum Displacement 0.136234 0.001800 NO RMS Displacement 0.046774 0.001200 NO Predicted change in Energy=-1.904499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000797 1.031223 -0.002040 2 6 0 -1.490064 2.291153 0.583042 3 6 0 0.073966 0.254177 1.926509 4 6 0 1.309652 2.486235 0.553410 5 6 0 -0.075325 1.866201 -1.906876 6 8 0 -2.323306 3.052690 0.933385 7 8 0 2.037695 3.353404 0.893024 8 8 0 0.113123 -0.148080 3.035170 9 8 0 -0.116553 2.379799 -2.968012 10 15 0 -1.777409 -0.630529 -0.627502 11 15 0 1.925310 -0.413573 -0.696273 12 17 0 2.943038 -1.877487 0.821417 13 17 0 1.737027 -1.882708 -2.508640 14 17 0 3.868004 0.695307 -1.403456 15 17 0 -1.628218 -2.953667 -0.485061 16 17 0 -3.835737 -0.381978 0.477476 17 17 0 -2.609350 -0.492833 -2.821717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.036581 0.000000 3 C 2.080551 2.898338 0.000000 4 C 2.035402 2.806661 2.897309 0.000000 5 C 2.081140 2.895128 4.161220 2.890607 0.000000 6 O 3.217980 1.181935 3.816397 3.696435 3.811595 7 O 3.217005 3.697236 3.811762 1.182103 3.809996 8 O 3.260119 3.812217 1.180030 3.811879 5.340099 9 O 3.260222 3.808461 5.339560 3.800763 1.179615 10 P 2.511767 3.175564 3.276167 4.542985 3.281394 11 P 2.505850 4.540592 3.279078 3.217084 3.265803 12 Cl 4.219578 6.089892 3.741229 4.667103 5.528951 13 Cl 4.218302 6.115042 5.196403 5.352240 4.207263 14 Cl 4.128490 5.933110 5.067345 3.685365 4.144185 15 Cl 4.331414 5.354257 4.359285 6.269133 5.259673 16 Cl 4.115074 3.557943 4.217839 5.891302 4.988000 17 Cl 4.132538 4.538255 5.504894 5.968660 3.580958 6 7 8 9 10 6 O 0.000000 7 O 4.371543 0.000000 8 O 4.538570 4.533559 0.000000 9 O 4.532486 4.527283 6.517753 0.000000 10 P 4.037384 5.721778 4.149944 4.159147 0.000000 11 P 5.720271 4.090063 4.156702 4.139194 3.709707 12 Cl 7.214815 5.309143 3.987476 6.468799 5.092828 13 Cl 7.258926 6.251288 6.031569 4.670734 4.178265 14 Cl 7.024984 3.960976 5.874677 4.600222 5.850696 15 Cl 6.210592 7.424095 4.826552 6.074211 2.332277 16 Cl 3.780509 6.973017 4.710626 5.773312 2.349354 17 Cl 5.172363 7.084340 6.467908 3.806239 2.350673 11 12 13 14 15 11 P 0.000000 12 Cl 2.341410 0.000000 13 Cl 2.340616 3.541719 0.000000 14 Cl 2.346015 3.524896 3.522593 0.000000 15 Cl 4.373128 4.874570 4.070222 6.660850 0.000000 16 Cl 5.879485 6.950297 6.498060 8.002879 3.523237 17 Cl 5.008686 6.783709 4.573923 6.736413 3.532461 16 17 16 Cl 0.000000 17 Cl 3.521503 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 0.008126 1.032520 0.016324 2 6 0 -1.427527 2.476915 -0.000583 3 6 0 0.010933 1.085960 2.096187 4 6 0 1.378478 2.537350 -0.005643 5 6 0 0.007983 1.041609 -2.064796 6 8 0 -2.228396 3.346087 -0.011446 7 8 0 2.142146 3.439641 -0.012758 8 8 0 0.010910 1.157552 3.274043 9 8 0 0.010570 1.091065 -3.243371 10 15 0 -1.836676 -0.671925 0.039623 11 15 0 1.872864 -0.641398 0.022109 12 17 0 2.790836 -1.416990 2.031583 13 17 0 1.644442 -2.702656 -1.063028 14 17 0 3.879700 0.019112 -0.997754 15 17 0 -1.804173 -2.749801 1.098344 16 17 0 -3.899337 0.074422 0.880970 17 17 0 -2.622359 -1.388307 -2.056841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2240984 0.1645054 0.1416403 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 979.7554256812 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= 3153 LenP2D= 12141. 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) = -623.562567500 A.U. after 16 cycles Convg = 0.4300D-09 -V/T = 2.2202 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3153 LenP2D= 12141. 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 -0.000095534 0.003294935 0.004857191 2 6 -0.006694516 0.007566013 0.003242556 3 6 0.000001957 -0.003221517 0.010179258 4 6 0.005811300 0.007607447 0.002447235 5 6 0.000180760 0.005009815 -0.010051117 6 8 0.011924675 -0.010839843 -0.005081603 7 8 -0.010074642 -0.012240854 -0.004621427 8 8 -0.000544694 0.005732638 -0.016018553 9 8 0.000745197 -0.007501941 0.015718883 10 15 -0.024010092 -0.012574452 -0.011179930 11 15 0.022437260 -0.014301213 -0.008416628 12 17 -0.009068489 0.011961983 -0.011458400 13 17 0.000432336 0.012359830 0.014446172 14 17 -0.016062133 -0.007914686 0.005725324 15 17 0.000741618 0.018712268 0.000379769 16 17 0.017345447 -0.002221511 -0.007761074 17 17 0.006929550 -0.001428913 0.017592344 ------------------------------------------------------------------- Cartesian Forces: Max 0.024010092 RMS 0.010311997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019082277 RMS 0.007063176 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= -2.10D-02 DEPred=-1.90D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0487D-01 Trust test= 1.10D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03965 0.04407 0.04408 Eigenvalues --- 0.04409 0.04411 0.04433 0.04434 0.04434 Eigenvalues --- 0.04435 0.04487 0.05268 0.05640 0.07550 Eigenvalues --- 0.09266 0.09392 0.09486 0.09634 0.10497 Eigenvalues --- 0.10858 0.11284 0.11353 0.11463 0.11532 Eigenvalues --- 0.11761 0.13729 0.13761 0.14109 0.15145 Eigenvalues --- 0.15444 0.15919 0.24829 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25037 1.07570 1.08011 1.08573 1.13426 RFO step: Lambda=-3.74867718D-03 EMin= 2.29994881D-03 Quartic linear search produced a step of 1.37191. Iteration 1 RMS(Cart)= 0.07838645 RMS(Int)= 0.00256432 Iteration 2 RMS(Cart)= 0.00298238 RMS(Int)= 0.00025349 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00025348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84858 -0.00638 -0.06332 0.02777 -0.03555 3.81303 R2 3.93167 -0.00637 -0.07144 0.03663 -0.03481 3.89686 R3 3.84635 -0.00665 -0.06463 0.02636 -0.03827 3.80808 R4 3.93278 -0.00622 -0.06991 0.03603 -0.03388 3.89890 R5 4.74655 -0.00212 -0.03516 0.02803 -0.00713 4.73942 R6 4.73537 -0.00303 -0.04737 0.03339 -0.01399 4.72138 R7 2.23353 -0.01690 -0.03308 0.01280 -0.02027 2.21326 R8 2.22993 -0.01702 -0.03287 0.01256 -0.02032 2.20962 R9 2.23385 -0.01651 -0.03228 0.01248 -0.01981 2.21404 R10 2.22915 -0.01743 -0.03395 0.01329 -0.02066 2.20849 R11 4.40737 -0.01857 -0.14931 -0.04669 -0.19600 4.21136 R12 4.43964 -0.01908 -0.15717 -0.05230 -0.20947 4.23017 R13 4.44213 -0.01896 -0.15375 -0.05704 -0.21079 4.23134 R14 4.42462 -0.01885 -0.15306 -0.05055 -0.20361 4.22101 R15 4.42312 -0.01898 -0.15511 -0.04881 -0.20392 4.21921 R16 4.43333 -0.01877 -0.15338 -0.05110 -0.20448 4.22885 A1 1.56183 0.00014 0.00384 -0.00271 0.00117 1.56300 A2 1.52094 -0.00063 -0.00163 -0.00299 -0.00460 1.51634 A3 1.55935 0.00003 0.00044 -0.00262 -0.00229 1.55706 A4 1.53439 0.00267 0.01148 0.00475 0.01625 1.55064 A5 1.56169 0.00014 0.00185 -0.00329 -0.00139 1.56030 A6 1.57994 -0.00045 -0.00030 -0.00603 -0.00629 1.57366 A7 1.58464 0.00082 0.00358 0.00747 0.01104 1.59568 A8 1.55682 -0.00046 -0.00482 0.00248 -0.00240 1.55442 A9 1.56369 -0.00105 -0.00602 0.00071 -0.00528 1.55841 A10 1.58299 0.00083 0.00388 0.00642 0.01025 1.59323 A11 1.57607 -0.00105 -0.00818 -0.00224 -0.01040 1.56567 A12 1.66417 -0.00099 -0.00385 -0.00243 -0.00626 1.65791 A13 2.21247 -0.00665 -0.02365 -0.03362 -0.05768 2.15480 A14 2.01815 -0.00041 -0.00218 -0.00145 -0.00478 2.01338 A15 2.03087 0.00257 0.01527 0.01243 0.02794 2.05881 A16 1.70389 0.00316 0.00062 0.00695 0.00620 1.71009 A17 1.70923 0.00254 0.00794 0.01095 0.01953 1.72876 A18 1.69386 0.00052 0.00863 0.01600 0.02426 1.71812 A19 2.11182 -0.00179 -0.00563 -0.00527 -0.01093 2.10088 A20 2.11132 -0.00210 -0.00631 -0.01082 -0.01725 2.09407 A21 2.03475 -0.00177 -0.00578 -0.00546 -0.01130 2.02345 A22 1.71574 0.00264 0.00775 0.00982 0.01750 1.73324 A23 1.70215 0.00243 0.00844 0.01164 0.02010 1.72225 A24 1.70105 0.00228 0.00692 0.00665 0.01346 1.71450 A25 3.17944 0.00005 0.00142 -0.00206 -0.00064 3.17880 A26 3.16572 -0.00014 0.00302 -0.01624 -0.01322 3.15250 A27 3.17785 -0.00025 -0.00596 0.00615 0.00018 3.17803 A28 3.16463 -0.00010 0.00152 -0.00989 -0.00837 3.15626 A29 3.14229 0.00015 0.00095 0.00418 0.00514 3.14742 A30 3.10799 0.00008 0.00244 -0.00380 -0.00135 3.10663 A31 3.14802 0.00028 0.00881 -0.01368 -0.00487 3.14315 A32 3.18077 0.00027 0.00519 -0.00302 0.00218 3.18294 D1 -2.55616 0.00046 0.00656 0.01007 0.01636 -2.53980 D2 -0.41229 -0.00187 -0.02059 -0.01573 -0.03611 -0.44840 D3 1.55883 0.00039 0.00032 0.01362 0.01415 1.57298 D4 -0.99467 0.00065 0.01052 0.00763 0.01781 -0.97686 D5 1.14920 -0.00168 -0.01662 -0.01818 -0.03466 1.11454 D6 3.12032 0.00058 0.00428 0.01117 0.01560 3.13592 D7 2.16813 0.00043 0.00615 0.01287 0.01865 2.18678 D8 -1.97119 -0.00190 -0.02099 -0.01294 -0.03382 -2.00500 D9 -0.00007 0.00037 -0.00009 0.01641 0.01644 0.01638 D10 0.59089 0.00142 0.01404 0.01454 0.02828 0.61917 D11 2.73476 -0.00091 -0.01310 -0.01126 -0.02419 2.71057 D12 -1.57730 0.00135 0.00781 0.01809 0.02607 -1.55123 D13 0.00206 0.00017 0.00282 0.00921 0.01202 0.01408 D14 2.16373 0.00006 0.00190 0.00702 0.00891 2.17264 D15 -2.05973 -0.00013 0.00095 0.00200 0.00297 -2.05677 D16 1.56364 0.00029 0.00458 0.00588 0.01042 1.57406 D17 -2.55787 0.00018 0.00367 0.00368 0.00731 -2.55056 D18 -0.49815 -0.00001 0.00271 -0.00133 0.00136 -0.49678 D19 3.12043 -0.00018 -0.00025 0.00838 0.00812 3.12855 D20 -1.00109 -0.00028 -0.00117 0.00619 0.00501 -0.99608 D21 1.05864 -0.00047 -0.00213 0.00117 -0.00093 1.05770 D22 -1.57923 0.00055 0.00283 0.01461 0.01746 -1.56177 D23 0.58244 0.00045 0.00192 0.01241 0.01435 0.59679 D24 2.64217 0.00026 0.00096 0.00739 0.00840 2.65057 Item Value Threshold Converged? Maximum Force 0.019082 0.000450 NO RMS Force 0.007063 0.000300 NO Maximum Displacement 0.219430 0.001800 NO RMS Displacement 0.079041 0.001200 NO Predicted change in Energy=-1.620766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.009489 1.026467 -0.008723 2 6 0 -1.466471 2.299486 0.564006 3 6 0 0.041663 0.251123 1.901408 4 6 0 1.302557 2.447908 0.555962 5 6 0 -0.056018 1.865819 -1.892911 6 8 0 -2.281601 3.069289 0.902671 7 8 0 2.032573 3.298275 0.897504 8 8 0 0.080378 -0.158532 2.995893 9 8 0 -0.072176 2.377231 -2.943630 10 15 0 -1.779246 -0.633592 -0.642913 11 15 0 1.904593 -0.416680 -0.712895 12 17 0 2.836976 -1.840907 0.733306 13 17 0 1.689126 -1.776352 -2.470692 14 17 0 3.754145 0.660630 -1.365852 15 17 0 -1.531413 -2.837549 -0.424704 16 17 0 -3.721459 -0.429391 0.451176 17 17 0 -2.573082 -0.573891 -2.735747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.017770 0.000000 3 C 2.062129 2.873831 0.000000 4 C 2.015151 2.773015 2.868090 0.000000 5 C 2.063211 2.865988 4.124759 2.860338 0.000000 6 O 3.188456 1.171207 3.786435 3.654108 3.770522 7 O 3.186280 3.654055 3.775802 1.171622 3.768363 8 O 3.231102 3.787964 1.169279 3.773661 5.293109 9 O 3.231435 3.775396 5.292229 3.760590 1.168681 10 P 2.507993 3.187071 3.251461 4.520006 3.283148 11 P 2.498447 4.513547 3.278879 3.190347 3.232063 12 Cl 4.107895 5.974209 3.681688 4.558490 5.385745 13 Cl 4.099070 5.981609 5.093137 5.210993 4.079800 14 Cl 4.017534 5.802158 4.962379 3.591381 4.030833 15 Cl 4.173716 5.231720 4.174358 6.076936 5.143354 16 Cl 4.013695 3.541817 4.089910 5.790559 4.919165 17 Cl 4.070604 4.513231 5.387091 5.914998 3.605297 6 7 8 9 10 6 O 0.000000 7 O 4.320250 0.000000 8 O 4.514350 4.490414 0.000000 9 O 4.489380 4.475779 6.459977 0.000000 10 P 4.043824 5.688798 4.113975 4.156013 0.000000 11 P 5.682099 4.051006 4.141196 4.085307 3.690883 12 Cl 7.094966 5.204346 3.943161 6.306799 4.965995 13 Cl 7.115229 6.100372 5.923594 4.536310 4.083661 14 Cl 6.883172 3.878629 5.761285 4.480718 5.728531 15 Cl 6.100446 7.217934 4.634166 5.972294 2.228557 16 Cl 3.810223 6.870487 4.582894 5.720062 2.238508 17 Cl 5.157112 7.028958 6.329698 3.873871 2.239128 11 12 13 14 15 11 P 0.000000 12 Cl 2.233665 0.000000 13 Cl 2.232708 3.404017 0.000000 14 Cl 2.237810 3.391953 3.379920 0.000000 15 Cl 4.213051 4.627863 3.960313 6.407819 0.000000 16 Cl 5.745231 6.714540 6.294922 7.770096 3.370859 17 Cl 4.915915 6.550450 4.436506 6.590483 3.398550 16 17 16 Cl 0.000000 17 Cl 3.390594 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 0.011106 1.021756 0.013382 2 6 0 -1.377859 2.484691 -0.031272 3 6 0 -0.032279 1.065648 2.074587 4 6 0 1.394422 2.486987 0.032466 5 6 0 0.062432 1.046617 -2.049041 6 8 0 -2.151817 3.363188 -0.062225 7 8 0 2.167106 3.367616 0.044728 8 8 0 -0.045614 1.122086 3.242427 9 8 0 0.103502 1.099763 -3.215790 10 15 0 -1.841977 -0.668218 0.003185 11 15 0 1.848836 -0.670825 0.025901 12 17 0 2.655890 -1.447337 1.958504 13 17 0 1.592522 -2.604098 -1.061179 14 17 0 3.776812 -0.029148 -0.911622 15 17 0 -1.736305 -2.614134 1.084253 16 17 0 -3.793886 0.044312 0.835814 17 17 0 -2.579447 -1.405653 -1.978234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2333170 0.1729083 0.1483157 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 996.4772431510 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= 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) = -623.576213066 A.U. after 17 cycles Convg = 0.8766D-09 -V/T = 2.2188 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 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 -0.000577090 0.001671463 0.001927409 2 6 0.005911213 -0.005693803 -0.002651182 3 6 0.000283476 0.002219141 -0.008363423 4 6 -0.005228668 -0.005854044 -0.002465779 5 6 0.001081880 -0.004728754 0.008019844 6 8 -0.005251104 0.005121706 0.002252297 7 8 0.004714653 0.005308271 0.002316951 8 8 -0.000181255 -0.002148880 0.006918512 9 8 -0.000463250 0.003694038 -0.006900364 10 15 -0.002823736 0.001757644 -0.002379707 11 15 0.001446850 -0.000312007 -0.000090919 12 17 -0.000191510 -0.000694212 0.001460826 13 17 -0.001232978 -0.000685330 -0.001646659 14 17 0.000594914 0.001369697 -0.000199430 15 17 0.002330986 -0.001680688 0.001233356 16 17 -0.000656509 0.000541398 0.001449285 17 17 0.000242129 0.000114360 -0.000881020 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363423 RMS 0.003379197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007826685 RMS 0.002163065 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= -1.36D-02 DEPred=-1.62D-02 R= 8.42D-01 SS= 1.41D+00 RLast= 5.24D-01 DXNew= 8.4853D-01 1.5721D+00 Trust test= 8.42D-01 RLast= 5.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04404 0.04408 0.04408 Eigenvalues --- 0.04409 0.04412 0.04434 0.04434 0.04434 Eigenvalues --- 0.04440 0.04655 0.05414 0.05470 0.09133 Eigenvalues --- 0.09265 0.09547 0.09644 0.09947 0.10660 Eigenvalues --- 0.10782 0.11290 0.11367 0.11482 0.11538 Eigenvalues --- 0.11793 0.13729 0.13820 0.14079 0.15065 Eigenvalues --- 0.15444 0.15860 0.24744 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.25118 1.07571 1.08035 1.08572 1.17057 RFO step: Lambda=-7.77875432D-04 EMin= 2.29933843D-03 Quartic linear search produced a step of -0.03972. Iteration 1 RMS(Cart)= 0.03358980 RMS(Int)= 0.00046504 Iteration 2 RMS(Cart)= 0.00050887 RMS(Int)= 0.00003092 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81303 -0.00095 0.00141 -0.00965 -0.00824 3.80479 R2 3.89686 -0.00136 0.00138 -0.01369 -0.01230 3.88455 R3 3.80808 -0.00076 0.00152 -0.00861 -0.00709 3.80099 R4 3.89890 -0.00146 0.00135 -0.01425 -0.01291 3.88600 R5 4.73942 0.00030 0.00028 0.00109 0.00138 4.74080 R6 4.72138 0.00079 0.00056 0.00529 0.00584 4.72722 R7 2.21326 0.00767 0.00081 0.00524 0.00604 2.21930 R8 2.20962 0.00722 0.00081 0.00478 0.00559 2.21521 R9 2.21404 0.00747 0.00079 0.00509 0.00587 2.21992 R10 2.20849 0.00783 0.00082 0.00527 0.00609 2.21458 R11 4.21136 0.00204 0.00778 0.00343 0.01122 4.22258 R12 4.23017 0.00133 0.00832 -0.00280 0.00552 4.23569 R13 4.23134 0.00074 0.00837 -0.00763 0.00074 4.23208 R14 4.22101 0.00131 0.00809 -0.00273 0.00536 4.22637 R15 4.21921 0.00183 0.00810 0.00150 0.00960 4.22880 R16 4.22885 0.00121 0.00812 -0.00352 0.00460 4.23345 A1 1.56300 0.00026 -0.00005 0.00341 0.00336 1.56636 A2 1.51634 0.00019 0.00018 0.00061 0.00080 1.51714 A3 1.55706 0.00019 0.00009 0.00115 0.00124 1.55830 A4 1.55064 0.00034 -0.00065 0.00228 0.00164 1.55228 A5 1.56030 -0.00003 0.00006 -0.00071 -0.00065 1.55964 A6 1.57366 -0.00064 0.00025 -0.00545 -0.00520 1.56846 A7 1.59568 0.00030 -0.00044 0.00224 0.00179 1.59748 A8 1.55442 0.00020 0.00010 0.00230 0.00240 1.55682 A9 1.55841 0.00014 0.00021 0.00020 0.00041 1.55882 A10 1.59323 0.00052 -0.00041 0.00425 0.00384 1.59707 A11 1.56567 -0.00073 0.00041 -0.00668 -0.00626 1.55941 A12 1.65791 -0.00066 0.00025 -0.00294 -0.00269 1.65522 A13 2.15480 -0.00581 0.00229 -0.03068 -0.02847 2.12633 A14 2.01338 -0.00091 0.00019 -0.00257 -0.00252 2.01085 A15 2.05881 0.00097 -0.00111 0.00995 0.00884 2.06764 A16 1.71009 0.00345 -0.00025 0.00559 0.00517 1.71526 A17 1.72876 0.00301 -0.00078 0.01061 0.00987 1.73864 A18 1.71812 0.00103 -0.00096 0.01575 0.01474 1.73286 A19 2.10088 -0.00134 0.00043 -0.00522 -0.00479 2.09609 A20 2.09407 -0.00211 0.00069 -0.00998 -0.00931 2.08475 A21 2.02345 -0.00134 0.00045 -0.00491 -0.00447 2.01898 A22 1.73324 0.00228 -0.00069 0.00844 0.00773 1.74096 A23 1.72225 0.00185 -0.00080 0.00986 0.00907 1.73132 A24 1.71450 0.00202 -0.00053 0.00761 0.00706 1.72156 A25 3.17880 0.00027 0.00003 0.00589 0.00591 3.18472 A26 3.15250 0.00130 0.00053 0.02721 0.02773 3.18024 A27 3.17803 -0.00016 -0.00001 -0.00382 -0.00383 3.17421 A28 3.15626 0.00103 0.00033 0.02164 0.02197 3.17824 A29 3.14742 -0.00001 -0.00020 0.00017 -0.00004 3.14738 A30 3.10663 -0.00010 0.00005 -0.00201 -0.00195 3.10468 A31 3.14315 0.00030 0.00019 0.00675 0.00694 3.15009 A32 3.18294 0.00003 -0.00009 0.00103 0.00094 3.18388 D1 -2.53980 0.00011 -0.00065 0.00729 0.00661 -2.53319 D2 -0.44840 -0.00098 0.00143 -0.01529 -0.01384 -0.46224 D3 1.57298 0.00045 -0.00056 0.01207 0.01153 1.58451 D4 -0.97686 0.00038 -0.00071 0.01082 0.01007 -0.96679 D5 1.11454 -0.00071 0.00138 -0.01177 -0.01037 1.10417 D6 3.13592 0.00073 -0.00062 0.01560 0.01499 -3.13227 D7 2.18678 -0.00008 -0.00074 0.00618 0.00540 2.19218 D8 -2.00500 -0.00117 0.00134 -0.01641 -0.01505 -2.02005 D9 0.01638 0.00026 -0.00065 0.01096 0.01032 0.02670 D10 0.61917 0.00063 -0.00112 0.01257 0.01142 0.63059 D11 2.71057 -0.00046 0.00096 -0.01001 -0.00903 2.70154 D12 -1.55123 0.00097 -0.00104 0.01736 0.01634 -1.53489 D13 0.01408 0.00002 -0.00048 0.03185 0.03136 0.04544 D14 2.17264 -0.00012 -0.00035 0.02872 0.02837 2.20100 D15 -2.05677 -0.00023 -0.00012 0.02668 0.02657 -2.03020 D16 1.57406 0.00000 -0.00041 0.03111 0.03070 1.60476 D17 -2.55056 -0.00015 -0.00029 0.02799 0.02770 -2.52286 D18 -0.49678 -0.00026 -0.00005 0.02595 0.02590 -0.47088 D19 3.12855 0.00020 -0.00032 0.03350 0.03317 -3.12147 D20 -0.99608 0.00006 -0.00020 0.03038 0.03018 -0.96590 D21 1.05770 -0.00005 0.00004 0.02834 0.02837 1.08608 D22 -1.56177 0.00066 -0.00069 0.03720 0.03650 -1.52527 D23 0.59679 0.00052 -0.00057 0.03407 0.03351 0.63030 D24 2.65057 0.00040 -0.00033 0.03203 0.03170 2.68228 Item Value Threshold Converged? Maximum Force 0.007827 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.101404 0.001800 NO RMS Displacement 0.033717 0.001200 NO Predicted change in Energy=-4.153864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.010477 1.030058 -0.012733 2 6 0 -1.462510 2.304791 0.553371 3 6 0 0.037370 0.253898 1.890119 4 6 0 1.302602 2.443924 0.555192 5 6 0 -0.048898 1.861873 -1.892975 6 8 0 -2.273767 3.083771 0.891424 7 8 0 2.040341 3.288664 0.904686 8 8 0 0.050179 -0.138542 2.994641 9 8 0 -0.079940 2.386965 -2.940198 10 15 0 -1.780166 -0.633613 -0.640493 11 15 0 1.901719 -0.417726 -0.723452 12 17 0 2.786929 -1.889588 0.709014 13 17 0 1.679820 -1.727771 -2.524071 14 17 0 3.768730 0.665351 -1.323370 15 17 0 -1.477752 -2.831806 -0.376961 16 17 0 -3.713869 -0.437788 0.475955 17 17 0 -2.569256 -0.613126 -2.736292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.013410 0.000000 3 C 2.055617 2.871010 0.000000 4 C 2.011400 2.768610 2.859905 0.000000 5 C 2.056381 2.859910 4.111549 2.856371 0.000000 6 O 3.187118 1.174405 3.787734 3.648681 3.767752 7 O 3.185719 3.655324 3.767330 1.174730 3.771943 8 O 3.227011 3.770663 1.172237 3.766776 5.282070 9 O 3.227394 3.758095 5.281638 3.759310 1.171904 10 P 2.508722 3.187543 3.239616 4.517117 3.285339 11 P 2.501538 4.512251 3.279883 3.191068 3.220134 12 Cl 4.107399 5.972836 3.680980 4.583253 5.374543 13 Cl 4.095064 5.967114 5.109768 5.198769 4.033894 14 Cl 4.016613 5.794462 4.941544 3.574088 4.041088 15 Cl 4.147235 5.220189 4.117865 6.035942 5.135226 16 Cl 4.013540 3.549134 4.068179 5.785803 4.932777 17 Cl 4.082301 4.534426 5.380513 5.930489 3.631668 6 7 8 9 10 6 O 0.000000 7 O 4.318991 0.000000 8 O 4.495280 4.480445 0.000000 9 O 4.469870 4.482386 6.451156 0.000000 10 P 4.050846 5.689297 4.099933 4.159724 0.000000 11 P 5.683572 4.050602 4.162974 4.087447 3.689142 12 Cl 7.097761 5.235453 3.972411 6.310672 4.925139 13 Cl 7.102633 6.086951 5.969720 4.494549 4.088589 14 Cl 6.875015 3.851407 5.754918 4.515567 5.739675 15 Cl 6.102171 7.174939 4.577766 5.979935 2.234493 16 Cl 3.827256 6.868856 4.538874 5.731908 2.241430 17 Cl 5.187936 7.051884 6.319040 3.903693 2.239522 11 12 13 14 15 11 P 0.000000 12 Cl 2.236500 0.000000 13 Cl 2.237786 3.421215 0.000000 14 Cl 2.240243 3.409139 3.395918 0.000000 15 Cl 4.167572 4.500514 3.974826 6.375843 0.000000 16 Cl 5.742282 6.665013 6.305243 7.774559 3.385115 17 Cl 4.907069 6.495245 4.397968 6.618226 3.417655 16 17 16 Cl 0.000000 17 Cl 3.414589 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 0.008269 1.024097 0.008730 2 6 0 -1.377507 2.483507 -0.050986 3 6 0 -0.054306 1.061305 2.063058 4 6 0 1.389376 2.485886 0.046772 5 6 0 0.083046 1.046457 -2.046169 6 8 0 -2.148214 3.368759 -0.090576 7 8 0 2.167551 3.365410 0.076295 8 8 0 -0.101874 1.136883 3.231888 9 8 0 0.118992 1.116058 -3.215453 10 15 0 -1.842203 -0.669729 -0.011083 11 15 0 1.846724 -0.672186 0.028673 12 17 0 2.590423 -1.497274 1.969825 13 17 0 1.600213 -2.575311 -1.122429 14 17 0 3.796916 -0.000420 -0.845496 15 17 0 -1.688304 -2.596407 1.110160 16 17 0 -3.794472 0.039030 0.831717 17 17 0 -2.560683 -1.442746 -1.986353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2327235 0.1736091 0.1488840 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 996.9676606171 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= 12236. 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) = -623.576720012 A.U. after 15 cycles Convg = 0.6654D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12236. 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 0.001232588 -0.001196480 -0.000488344 2 6 0.001561974 -0.000916702 -0.000284469 3 6 -0.001637171 0.001430791 -0.000349822 4 6 -0.000670538 -0.001169640 -0.000021479 5 6 -0.001133710 0.000436575 0.001632336 6 8 -0.001461791 0.001142825 0.000425758 7 8 0.000882624 0.001265516 0.000434967 8 8 0.000686462 -0.001107705 0.001404904 9 8 0.000483264 0.000395190 -0.002039425 10 15 -0.002138369 0.000712617 -0.001364790 11 15 0.001461667 -0.000664613 -0.000103765 12 17 -0.000140660 -0.000172136 0.000361785 13 17 -0.000532694 0.000043378 -0.000522902 14 17 0.000116121 0.000272387 -0.000060667 15 17 0.001374930 -0.000505863 0.000640837 16 17 -0.000064530 0.000180050 0.000200756 17 17 -0.000020168 -0.000146188 0.000134320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138369 RMS 0.000937353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003842192 RMS 0.000878416 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.07D-04 DEPred=-4.15D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8803D-01 Trust test= 1.22D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00230 0.03956 0.04408 0.04408 Eigenvalues --- 0.04411 0.04421 0.04434 0.04434 0.04439 Eigenvalues --- 0.04615 0.04759 0.05485 0.06173 0.08903 Eigenvalues --- 0.09261 0.09634 0.09739 0.09940 0.10392 Eigenvalues --- 0.10959 0.11296 0.11356 0.11478 0.11547 Eigenvalues --- 0.11740 0.13726 0.13832 0.14651 0.14899 Eigenvalues --- 0.15437 0.16902 0.18798 0.24981 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25005 Eigenvalues --- 0.26175 1.07532 1.08028 1.08556 1.10838 RFO step: Lambda=-5.73542403D-04 EMin= 2.12648978D-03 Quartic linear search produced a step of 0.30997. Iteration 1 RMS(Cart)= 0.05408116 RMS(Int)= 0.00125897 Iteration 2 RMS(Cart)= 0.00133465 RMS(Int)= 0.00009627 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80479 0.00011 -0.00255 -0.00491 -0.00746 3.79733 R2 3.88455 0.00083 -0.00381 0.00006 -0.00375 3.88080 R3 3.80099 0.00032 -0.00220 -0.00271 -0.00491 3.79609 R4 3.88600 0.00072 -0.00400 -0.00118 -0.00518 3.88082 R5 4.74080 0.00054 0.00043 0.00673 0.00715 4.74795 R6 4.72722 0.00108 0.00181 0.01571 0.01752 4.74474 R7 2.21930 0.00189 0.00187 0.00362 0.00550 2.22480 R8 2.21521 0.00170 0.00173 0.00319 0.00493 2.22013 R9 2.21992 0.00159 0.00182 0.00322 0.00504 2.22496 R10 2.21458 0.00199 0.00189 0.00371 0.00560 2.22017 R11 4.22258 0.00076 0.00348 0.00639 0.00986 4.23244 R12 4.23569 0.00017 0.00171 -0.00275 -0.00104 4.23465 R13 4.23208 -0.00012 0.00023 -0.00795 -0.00772 4.22437 R14 4.22637 0.00029 0.00166 -0.00132 0.00034 4.22671 R15 4.22880 0.00045 0.00297 0.00213 0.00511 4.23391 R16 4.23345 0.00024 0.00143 -0.00213 -0.00071 4.23274 A1 1.56636 -0.00047 0.00104 -0.00388 -0.00282 1.56354 A2 1.51714 -0.00008 0.00025 -0.00007 0.00021 1.51735 A3 1.55830 -0.00040 0.00039 -0.00514 -0.00476 1.55354 A4 1.55228 0.00041 0.00051 0.00333 0.00386 1.55613 A5 1.55964 -0.00017 -0.00020 -0.00313 -0.00333 1.55631 A6 1.56846 -0.00056 -0.00161 -0.00845 -0.01003 1.55842 A7 1.59748 0.00073 0.00056 0.00916 0.00969 1.60717 A8 1.55682 0.00030 0.00074 0.00469 0.00544 1.56226 A9 1.55882 0.00030 0.00013 0.00154 0.00170 1.56052 A10 1.59707 0.00038 0.00119 0.00629 0.00748 1.60455 A11 1.55941 0.00016 -0.00194 0.00000 -0.00192 1.55749 A12 1.65522 -0.00062 -0.00083 -0.00449 -0.00530 1.64993 A13 2.12633 -0.00384 -0.00882 -0.03698 -0.04596 2.08038 A14 2.01085 0.00009 -0.00078 0.00034 -0.00089 2.00996 A15 2.06764 0.00145 0.00274 0.01472 0.01745 2.08509 A16 1.71526 0.00188 0.00160 0.00714 0.00825 1.72351 A17 1.73864 0.00145 0.00306 0.01030 0.01356 1.75220 A18 1.73286 -0.00037 0.00457 0.01165 0.01599 1.74885 A19 2.09609 -0.00030 -0.00149 -0.00287 -0.00438 2.09171 A20 2.08475 -0.00132 -0.00289 -0.01264 -0.01559 2.06917 A21 2.01898 -0.00005 -0.00139 -0.00176 -0.00317 2.01581 A22 1.74096 0.00105 0.00240 0.00812 0.01046 1.75143 A23 1.73132 0.00040 0.00281 0.00879 0.01162 1.74293 A24 1.72156 0.00069 0.00219 0.00520 0.00734 1.72890 A25 3.18472 -0.00048 0.00183 -0.01145 -0.00962 3.17510 A26 3.18024 -0.00195 0.00860 -0.04541 -0.03681 3.14342 A27 3.17421 0.00033 -0.00119 0.00790 0.00671 3.18092 A28 3.17824 -0.00170 0.00681 -0.04063 -0.03382 3.14442 A29 3.14738 0.00012 -0.00001 0.00357 0.00356 3.15094 A30 3.10468 0.00005 -0.00061 0.00082 0.00021 3.10489 A31 3.15009 -0.00015 0.00215 -0.00115 0.00100 3.15109 A32 3.18388 -0.00017 0.00029 -0.00439 -0.00410 3.17978 D1 -2.53319 0.00009 0.00205 0.01437 0.01631 -2.51688 D2 -0.46224 -0.00043 -0.00429 -0.00720 -0.01144 -0.47368 D3 1.58451 0.00030 0.00357 0.02126 0.02491 1.60942 D4 -0.96679 -0.00038 0.00312 0.01064 0.01362 -0.95316 D5 1.10417 -0.00090 -0.00322 -0.01094 -0.01412 1.09005 D6 -3.13227 -0.00017 0.00465 0.01752 0.02223 -3.11004 D7 2.19218 0.00049 0.00167 0.01954 0.02109 2.21326 D8 -2.02005 -0.00003 -0.00466 -0.00204 -0.00666 -2.02671 D9 0.02670 0.00070 0.00320 0.02643 0.02969 0.05638 D10 0.63059 0.00031 0.00354 0.01912 0.02256 0.65314 D11 2.70154 -0.00021 -0.00280 -0.00246 -0.00519 2.69635 D12 -1.53489 0.00052 0.00506 0.02601 0.03116 -1.50373 D13 0.04544 0.00007 0.00972 0.04167 0.05137 0.09681 D14 2.20100 -0.00002 0.00879 0.03784 0.04662 2.24763 D15 -2.03020 -0.00020 0.00823 0.03309 0.04133 -1.98887 D16 1.60476 -0.00010 0.00952 0.03847 0.04797 1.65273 D17 -2.52286 -0.00019 0.00859 0.03464 0.04323 -2.47963 D18 -0.47088 -0.00037 0.00803 0.02989 0.03793 -0.43295 D19 -3.12147 0.00019 0.01028 0.04314 0.05341 -3.06806 D20 -0.96590 0.00010 0.00935 0.03932 0.04867 -0.91723 D21 1.08608 -0.00008 0.00880 0.03457 0.04337 1.12945 D22 -1.52527 0.00059 0.01131 0.04950 0.06081 -1.46445 D23 0.63030 0.00050 0.01039 0.04567 0.05607 0.68637 D24 2.68228 0.00032 0.00983 0.04092 0.05077 2.73305 Item Value Threshold Converged? Maximum Force 0.003842 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.168731 0.001800 NO RMS Displacement 0.054257 0.001200 NO Predicted change in Energy=-3.244046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014895 1.040994 -0.017521 2 6 0 -1.459590 2.321026 0.541326 3 6 0 0.016196 0.268790 1.885145 4 6 0 1.302051 2.443061 0.561401 5 6 0 -0.051134 1.874906 -1.893876 6 8 0 -2.278358 3.100309 0.870575 7 8 0 2.038665 3.287975 0.921658 8 8 0 0.053213 -0.148059 2.982927 9 8 0 -0.052108 2.378381 -2.955395 10 15 0 -1.786041 -0.631157 -0.633674 11 15 0 1.896051 -0.418744 -0.739743 12 17 0 2.704612 -1.966430 0.657981 13 17 0 1.665374 -1.640697 -2.603451 14 17 0 3.790540 0.658622 -1.256660 15 17 0 -1.399293 -2.809923 -0.287672 16 17 0 -3.710100 -0.442333 0.499412 17 17 0 -2.564126 -0.687387 -2.728574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.009462 0.000000 3 C 2.053632 2.862773 0.000000 4 C 2.008803 2.764409 2.851873 0.000000 5 C 2.053639 2.848329 4.106720 2.860472 0.000000 6 O 3.186340 1.177314 3.783098 3.653340 3.755573 7 O 3.185607 3.649306 3.759544 1.177398 3.780378 8 O 3.228184 3.787661 1.174844 3.759958 5.280766 9 O 3.228172 3.769794 5.280707 3.769056 1.174865 10 P 2.512507 3.194147 3.225277 4.518333 3.298236 11 P 2.510807 4.517500 3.301000 3.199334 3.222481 12 Cl 4.110549 5.977998 3.705363 4.628186 5.372334 13 Cl 4.086784 5.945610 5.149120 5.179322 3.976099 14 Cl 4.020325 5.793117 4.926316 3.561200 4.079688 15 Cl 4.101109 5.197837 4.025322 5.967581 5.132742 16 Cl 4.015224 3.564085 4.038717 5.783684 4.948278 17 Cl 4.103132 4.578514 5.372033 5.964140 3.684724 6 7 8 9 10 6 O 0.000000 7 O 4.321402 0.000000 8 O 4.522185 4.471821 0.000000 9 O 4.485021 4.497803 6.454274 0.000000 10 P 4.053267 5.692717 4.086079 4.177825 0.000000 11 P 5.692324 4.064525 4.162643 4.065507 3.689738 12 Cl 7.109643 5.302998 3.967588 6.287557 4.859762 13 Cl 7.078066 6.071042 6.002887 4.384815 4.100178 14 Cl 6.878844 3.837660 5.708980 4.539737 5.757595 15 Cl 6.086471 7.103970 4.460057 5.987499 2.239713 16 Cl 3.839005 6.865988 4.518514 5.768277 2.240880 17 Cl 5.232798 7.093192 6.305758 3.969964 2.235438 11 12 13 14 15 11 P 0.000000 12 Cl 2.236679 0.000000 13 Cl 2.240488 3.438468 0.000000 14 Cl 2.239869 3.425783 3.408379 0.000000 15 Cl 4.096510 4.295087 4.015234 6.316970 0.000000 16 Cl 5.741514 6.595191 6.321358 7.781741 3.400708 17 Cl 4.890889 6.392519 4.337411 6.660335 3.438022 16 17 16 Cl 0.000000 17 Cl 3.434123 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 -0.001111 1.032653 -0.002297 2 6 0 1.381585 2.488630 0.076571 3 6 0 0.102475 1.065928 -2.053045 4 6 0 -1.378534 2.492916 -0.077318 5 6 0 -0.102366 1.066618 2.048563 6 8 0 2.162306 3.368186 0.130653 7 8 0 -2.151260 3.379745 -0.129219 8 8 0 0.141372 1.110702 -3.226391 9 8 0 -0.181160 1.114159 3.219819 10 15 0 1.844858 -0.671431 0.032163 11 15 0 -1.844329 -0.671999 -0.031620 12 17 0 -2.488371 -1.581799 -1.970745 13 17 0 -1.618721 -2.514925 1.222379 14 17 0 -3.825455 0.036771 0.736361 15 17 0 1.615104 -2.555232 -1.157298 16 17 0 3.801353 0.026163 -0.808689 17 17 0 2.530777 -1.510205 1.987453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2320481 0.1745306 0.1497053 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 997.2053508629 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= 12235. 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 DSYEVD returned Info= 317 IAlg= 4 N= 158 NDim= 158 NE2= 5278788 trying DSYEV. SCF Done: E(RB3LYP) = -623.576899301 A.U. after 20 cycles Convg = 0.5083D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. 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 -0.002210225 0.001207569 0.000254295 2 6 -0.002947491 0.002315973 0.000981354 3 6 0.002148024 -0.003174187 0.003483288 4 6 0.002571696 0.002669367 0.001446620 5 6 0.002004727 0.000421639 -0.004787031 6 8 0.002261552 -0.001888536 -0.000797810 7 8 -0.001910699 -0.002219091 -0.001029487 8 8 -0.001013276 0.001798505 -0.002596821 9 8 -0.000967999 -0.000715791 0.003154873 10 15 0.000331588 0.000292011 0.000343643 11 15 -0.000224954 0.000078860 0.000262531 12 17 0.000331375 0.000034319 -0.000430474 13 17 0.000154493 0.000172845 0.000217013 14 17 0.000106253 -0.000547337 0.000015647 15 17 0.000055749 0.000138583 -0.000108519 16 17 -0.000112300 -0.000211283 -0.000702659 17 17 -0.000578514 -0.000373445 0.000293537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787031 RMS 0.001626028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003156296 RMS 0.001020672 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.79D-04 DEPred=-3.24D-04 R= 5.53D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4270D+00 6.0548D-01 Trust test= 5.53D-01 RLast= 2.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00231 0.03495 0.04408 0.04409 Eigenvalues --- 0.04414 0.04423 0.04434 0.04435 0.04474 Eigenvalues --- 0.04850 0.04941 0.05589 0.07445 0.08677 Eigenvalues --- 0.09265 0.09620 0.09923 0.10067 0.10240 Eigenvalues --- 0.11271 0.11326 0.11444 0.11529 0.11687 Eigenvalues --- 0.12661 0.13728 0.13872 0.14531 0.14866 Eigenvalues --- 0.15435 0.16701 0.17810 0.24979 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25086 Eigenvalues --- 0.27844 1.07559 1.08065 1.08563 1.22962 RFO step: Lambda=-1.95348501D-04 EMin= 2.00391635D-03 Quartic linear search produced a step of -0.30179. Iteration 1 RMS(Cart)= 0.02296090 RMS(Int)= 0.00023049 Iteration 2 RMS(Cart)= 0.00024143 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79733 0.00082 0.00225 0.00073 0.00299 3.80032 R2 3.88080 0.00136 0.00113 0.00674 0.00787 3.88868 R3 3.79609 0.00087 0.00148 0.00232 0.00380 3.79989 R4 3.88082 0.00135 0.00156 0.00597 0.00753 3.88835 R5 4.74795 0.00036 -0.00216 0.00700 0.00484 4.75279 R6 4.74474 0.00041 -0.00529 0.01296 0.00768 4.75241 R7 2.22480 -0.00305 -0.00166 0.00050 -0.00116 2.22364 R8 2.22013 -0.00310 -0.00149 0.00021 -0.00128 2.21886 R9 2.22496 -0.00310 -0.00152 0.00022 -0.00130 2.22366 R10 2.22017 -0.00316 -0.00169 0.00050 -0.00119 2.21899 R11 4.23244 -0.00014 -0.00298 0.00413 0.00115 4.23359 R12 4.23465 -0.00028 0.00031 -0.00240 -0.00208 4.23257 R13 4.22437 -0.00006 0.00233 -0.00437 -0.00204 4.22233 R14 4.22671 -0.00017 -0.00010 -0.00091 -0.00101 4.22570 R15 4.23391 -0.00029 -0.00154 0.00063 -0.00091 4.23299 R16 4.23274 -0.00018 0.00021 -0.00146 -0.00125 4.23149 A1 1.56354 0.00060 0.00085 0.00222 0.00307 1.56661 A2 1.51735 0.00045 -0.00006 0.00137 0.00130 1.51866 A3 1.55354 0.00056 0.00144 0.00115 0.00259 1.55613 A4 1.55613 0.00037 -0.00116 0.00316 0.00199 1.55813 A5 1.55631 -0.00015 0.00101 -0.00265 -0.00165 1.55466 A6 1.55842 -0.00005 0.00303 -0.00597 -0.00295 1.55547 A7 1.60717 -0.00058 -0.00293 0.00124 -0.00168 1.60549 A8 1.56226 0.00015 -0.00164 0.00418 0.00253 1.56479 A9 1.56052 -0.00007 -0.00051 0.00074 0.00023 1.56074 A10 1.60455 0.00015 -0.00226 0.00478 0.00252 1.60707 A11 1.55749 -0.00057 0.00058 -0.00447 -0.00390 1.55359 A12 1.64993 -0.00074 0.00160 -0.00494 -0.00335 1.64658 A13 2.08038 -0.00069 0.01387 -0.02498 -0.01106 2.06932 A14 2.00996 0.00115 0.00027 0.00329 0.00366 2.01363 A15 2.08509 0.00155 -0.00527 0.01293 0.00766 2.09275 A16 1.72351 -0.00020 -0.00249 0.00447 0.00211 1.72562 A17 1.75220 -0.00060 -0.00409 0.00461 0.00048 1.75268 A18 1.74885 -0.00174 -0.00483 0.00183 -0.00297 1.74588 A19 2.09171 0.00104 0.00132 0.00129 0.00261 2.09432 A20 2.06917 -0.00024 0.00470 -0.00890 -0.00418 2.06499 A21 2.01581 0.00106 0.00096 0.00179 0.00275 2.01856 A22 1.75143 -0.00053 -0.00316 0.00354 0.00040 1.75183 A23 1.74293 -0.00125 -0.00351 0.00246 -0.00106 1.74187 A24 1.72890 -0.00057 -0.00222 0.00133 -0.00087 1.72803 A25 3.17510 0.00044 0.00290 0.00091 0.00381 3.17891 A26 3.14342 0.00264 0.01111 0.01817 0.02928 3.17271 A27 3.18092 -0.00009 -0.00203 0.00293 0.00090 3.18182 A28 3.14442 0.00266 0.01021 0.02085 0.03106 3.17548 A29 3.15094 -0.00001 -0.00107 0.00196 0.00088 3.15183 A30 3.10489 -0.00003 -0.00006 -0.00008 -0.00015 3.10474 A31 3.15109 -0.00013 -0.00030 -0.00242 -0.00273 3.14836 A32 3.17978 -0.00011 0.00124 -0.00435 -0.00311 3.17667 D1 -2.51688 -0.00005 -0.00492 0.01455 0.00966 -2.50722 D2 -0.47368 0.00010 0.00345 0.00338 0.00681 -0.46687 D3 1.60942 -0.00002 -0.00752 0.02008 0.01255 1.62197 D4 -0.95316 0.00055 -0.00411 0.01682 0.01275 -0.94042 D5 1.09005 0.00070 0.00426 0.00565 0.00989 1.09994 D6 -3.11004 0.00058 -0.00671 0.02235 0.01563 -3.09441 D7 2.21326 -0.00063 -0.00636 0.01337 0.00704 2.22030 D8 -2.02671 -0.00047 0.00201 0.00219 0.00419 -2.02252 D9 0.05638 -0.00059 -0.00896 0.01889 0.00992 0.06631 D10 0.65314 -0.00004 -0.00681 0.01765 0.01087 0.66401 D11 2.69635 0.00012 0.00157 0.00647 0.00802 2.70437 D12 -1.50373 0.00000 -0.00940 0.02317 0.01375 -1.48998 D13 0.09681 0.00006 -0.01550 0.03655 0.02106 0.11786 D14 2.24763 0.00005 -0.01407 0.03406 0.02000 2.26763 D15 -1.98887 -0.00003 -0.01247 0.03020 0.01773 -1.97115 D16 1.65273 -0.00009 -0.01448 0.03390 0.01943 1.67216 D17 -2.47963 -0.00009 -0.01305 0.03142 0.01837 -2.46126 D18 -0.43295 -0.00017 -0.01145 0.02756 0.01610 -0.41684 D19 -3.06806 0.00007 -0.01612 0.03812 0.02200 -3.04606 D20 -0.91723 0.00007 -0.01469 0.03563 0.02094 -0.89629 D21 1.12945 -0.00001 -0.01309 0.03177 0.01867 1.14812 D22 -1.46445 0.00018 -0.01835 0.04261 0.02427 -1.44019 D23 0.68637 0.00018 -0.01692 0.04013 0.02321 0.70958 D24 2.73305 0.00010 -0.01532 0.03627 0.02094 2.75399 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.072002 0.001800 NO RMS Displacement 0.022949 0.001200 NO Predicted change in Energy=-1.393292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014227 1.044508 -0.018713 2 6 0 -1.459267 2.326684 0.540012 3 6 0 0.020369 0.266909 1.886197 4 6 0 1.306926 2.444071 0.563654 5 6 0 -0.046375 1.875711 -1.900705 6 8 0 -2.273932 3.109443 0.869007 7 8 0 2.043961 3.287831 0.923502 8 8 0 0.032782 -0.131721 2.990557 9 8 0 -0.074904 2.395122 -2.953431 10 15 0 -1.784462 -0.634166 -0.630169 11 15 0 1.896409 -0.420304 -0.745596 12 17 0 2.681059 -1.998875 0.630190 13 17 0 1.667798 -1.606606 -2.631874 14 17 0 3.804989 0.645499 -1.230818 15 17 0 -1.378162 -2.804833 -0.253120 16 17 0 -3.714789 -0.444451 0.489854 17 17 0 -2.557120 -0.725489 -2.724691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011042 0.000000 3 C 2.057799 2.871272 0.000000 4 C 2.010814 2.768783 2.853836 0.000000 5 C 2.057626 2.856000 4.115012 2.868365 0.000000 6 O 3.187204 1.176702 3.791897 3.654928 3.762367 7 O 3.186912 3.652873 3.761340 1.176709 3.786784 8 O 3.231320 3.778245 1.174168 3.761384 5.287768 9 O 3.231163 3.758363 5.287756 3.779118 1.174238 10 P 2.515066 3.200267 3.225127 4.522990 3.306765 11 P 2.514869 4.523195 3.304258 3.204103 3.221859 12 Cl 4.116773 5.988396 3.713571 4.651069 5.371847 13 Cl 4.084877 5.942235 5.161109 5.172002 3.949623 14 Cl 4.026763 5.802983 4.917567 3.563048 4.098192 15 Cl 4.090561 5.193082 3.996018 5.952126 5.137673 16 Cl 4.021169 3.573385 4.050581 5.793671 4.955318 17 Cl 4.113577 4.602100 5.374811 5.982489 3.707969 6 7 8 9 10 6 O 0.000000 7 O 4.321920 0.000000 8 O 4.508552 4.473354 0.000000 9 O 4.467327 4.507453 6.459685 0.000000 10 P 4.062231 5.696734 4.082215 4.182909 0.000000 11 P 5.697175 4.069143 4.185119 4.085002 3.688885 12 Cl 7.120666 5.333028 4.008861 6.304354 4.836509 13 Cl 7.073508 6.061164 6.038236 4.376555 4.107379 14 Cl 6.887203 3.837217 5.714335 4.591529 5.765439 15 Cl 6.086068 7.086319 4.433704 6.002474 2.240321 16 Cl 3.853568 6.876132 4.516149 5.759180 2.239778 17 Cl 5.263227 7.112384 6.302715 3.993987 2.234360 11 12 13 14 15 11 P 0.000000 12 Cl 2.236146 0.000000 13 Cl 2.240004 3.438261 0.000000 14 Cl 2.239209 3.423344 3.406247 0.000000 15 Cl 4.080604 4.231676 4.046244 6.302836 0.000000 16 Cl 5.745647 6.583525 6.329931 7.790749 3.403415 17 Cl 4.883020 6.349430 4.316818 6.677402 3.438354 16 17 16 Cl 0.000000 17 Cl 3.428189 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 0.000478 1.036894 -0.000903 2 6 0 1.385825 2.492343 0.081373 3 6 0 0.107616 1.062969 -2.055746 4 6 0 -1.377844 2.498481 -0.086712 5 6 0 -0.111422 1.068971 2.053428 6 8 0 2.163681 3.373454 0.138050 7 8 0 -2.149115 3.385435 -0.142373 8 8 0 0.174010 1.126394 -3.226319 9 8 0 -0.166987 1.137442 3.224350 10 15 0 1.842887 -0.674775 0.034835 11 15 0 -1.845401 -0.670842 -0.031456 12 17 0 -2.460206 -1.618079 -1.961509 13 17 0 -1.632648 -2.488569 1.260141 14 17 0 -3.839417 0.043804 0.694654 15 17 0 1.594905 -2.540983 -1.179582 16 17 0 3.808906 0.014020 -0.787925 17 17 0 2.517864 -1.544526 1.979135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315130 0.1746282 0.1495879 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 996.5282936358 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= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) = -623.577016651 A.U. after 15 cycles Convg = 0.3073D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000938828 -0.001091055 -0.000397939 2 6 -0.001115769 0.001188371 0.000365953 3 6 -0.000697996 -0.000124684 0.001946257 4 6 0.000944892 0.001516999 0.000550750 5 6 -0.001014882 0.001508672 -0.001476235 6 8 0.001159345 -0.001157678 -0.000433136 7 8 -0.001017003 -0.001377116 -0.000516816 8 8 0.000331669 0.000411877 -0.001905999 9 8 0.000433055 -0.001195633 0.001690245 10 15 0.000887356 0.000629518 0.000599853 11 15 -0.000667321 0.000416374 0.000398926 12 17 0.000328041 0.000003186 -0.000291768 13 17 0.000098305 0.000039534 0.000128324 14 17 0.000216655 -0.000387683 -0.000001944 15 17 -0.000127373 0.000124492 -0.000174008 16 17 -0.000205866 -0.000192511 -0.000476749 17 17 -0.000491934 -0.000312664 -0.000005715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946257 RMS 0.000842481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002054610 RMS 0.000582971 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.17D-04 DEPred=-1.39D-04 R= 8.42D-01 SS= 1.41D+00 RLast= 9.34D-02 DXNew= 1.4270D+00 2.8021D-01 Trust test= 8.42D-01 RLast= 9.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00231 0.03781 0.04408 0.04409 Eigenvalues --- 0.04412 0.04429 0.04434 0.04448 0.04561 Eigenvalues --- 0.04850 0.05051 0.05577 0.08161 0.08720 Eigenvalues --- 0.09276 0.09624 0.09912 0.10009 0.10197 Eigenvalues --- 0.11292 0.11342 0.11453 0.11529 0.11700 Eigenvalues --- 0.13724 0.13893 0.14351 0.14783 0.15097 Eigenvalues --- 0.15526 0.16618 0.17691 0.24975 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25029 0.25122 Eigenvalues --- 0.27524 1.07558 1.08071 1.08568 1.22754 RFO step: Lambda=-4.69625900D-05 EMin= 1.95635705D-03 Quartic linear search produced a step of -0.13375. Iteration 1 RMS(Cart)= 0.00540937 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80032 -0.00003 -0.00040 0.00069 0.00029 3.80061 R2 3.88868 -0.00008 -0.00105 0.00071 -0.00034 3.88833 R3 3.79989 0.00006 -0.00051 0.00116 0.00065 3.80054 R4 3.88835 -0.00006 -0.00101 0.00081 -0.00020 3.88815 R5 4.75279 -0.00020 -0.00065 -0.00082 -0.00147 4.75132 R6 4.75241 -0.00013 -0.00103 -0.00018 -0.00121 4.75121 R7 2.22364 -0.00169 0.00015 -0.00124 -0.00109 2.22256 R8 2.21886 -0.00193 0.00017 -0.00141 -0.00124 2.21762 R9 2.22366 -0.00178 0.00017 -0.00131 -0.00113 2.22253 R10 2.21899 -0.00205 0.00016 -0.00148 -0.00133 2.21766 R11 4.23359 -0.00017 -0.00015 -0.00024 -0.00040 4.23320 R12 4.23257 -0.00008 0.00028 0.00013 0.00041 4.23297 R13 4.22233 0.00019 0.00027 0.00203 0.00231 4.22464 R14 4.22570 -0.00007 0.00013 0.00027 0.00041 4.22611 R15 4.23299 -0.00014 0.00012 -0.00018 -0.00006 4.23294 R16 4.23149 0.00000 0.00017 0.00067 0.00084 4.23233 A1 1.56661 -0.00016 -0.00041 0.00019 -0.00022 1.56639 A2 1.51866 -0.00004 -0.00017 0.00028 0.00011 1.51876 A3 1.55613 -0.00031 -0.00035 -0.00065 -0.00100 1.55513 A4 1.55813 0.00004 -0.00027 0.00033 0.00006 1.55819 A5 1.55466 0.00002 0.00022 0.00010 0.00032 1.55498 A6 1.55547 0.00003 0.00040 -0.00013 0.00026 1.55573 A7 1.60549 0.00014 0.00022 -0.00013 0.00009 1.60559 A8 1.56479 0.00008 -0.00034 0.00064 0.00030 1.56510 A9 1.56074 0.00024 -0.00003 0.00062 0.00059 1.56133 A10 1.60707 -0.00016 -0.00034 -0.00063 -0.00097 1.60610 A11 1.55359 0.00034 0.00052 0.00066 0.00118 1.55477 A12 1.64658 -0.00024 0.00045 -0.00123 -0.00078 1.64580 A13 2.06932 -0.00005 0.00148 -0.00074 0.00074 2.07006 A14 2.01363 0.00090 -0.00049 0.00357 0.00308 2.01671 A15 2.09275 0.00102 -0.00102 0.00339 0.00237 2.09512 A16 1.72562 -0.00040 -0.00028 0.00003 -0.00026 1.72536 A17 1.75268 -0.00067 -0.00006 -0.00246 -0.00252 1.75016 A18 1.74588 -0.00129 0.00040 -0.00532 -0.00492 1.74097 A19 2.09432 0.00083 -0.00035 0.00301 0.00266 2.09699 A20 2.06499 -0.00017 0.00056 -0.00100 -0.00044 2.06455 A21 2.01856 0.00088 -0.00037 0.00316 0.00279 2.02135 A22 1.75183 -0.00045 -0.00005 -0.00158 -0.00163 1.75019 A23 1.74187 -0.00106 0.00014 -0.00345 -0.00331 1.73856 A24 1.72803 -0.00044 0.00012 -0.00149 -0.00137 1.72666 A25 3.17891 -0.00004 -0.00051 0.00220 0.00169 3.18060 A26 3.17271 -0.00097 -0.00392 -0.00049 -0.00441 3.16830 A27 3.18182 -0.00028 -0.00012 -0.00573 -0.00585 3.17597 A28 3.17548 -0.00112 -0.00415 -0.00365 -0.00780 3.16767 A29 3.15183 -0.00008 -0.00012 -0.00157 -0.00169 3.15014 A30 3.10474 -0.00003 0.00002 -0.00090 -0.00088 3.10386 A31 3.14836 0.00012 0.00036 0.00198 0.00234 3.15071 A32 3.17667 -0.00001 0.00042 -0.00043 -0.00001 3.17666 D1 -2.50722 -0.00008 -0.00129 0.00592 0.00463 -2.50259 D2 -0.46687 0.00009 -0.00091 0.00840 0.00749 -0.45937 D3 1.62197 -0.00004 -0.00168 0.00700 0.00532 1.62728 D4 -0.94042 -0.00025 -0.00170 0.00611 0.00440 -0.93601 D5 1.09994 -0.00007 -0.00132 0.00859 0.00727 1.10721 D6 -3.09441 -0.00021 -0.00209 0.00718 0.00509 -3.08932 D7 2.22030 0.00022 -0.00094 0.00656 0.00561 2.22592 D8 -2.02252 0.00040 -0.00056 0.00904 0.00848 -2.01405 D9 0.06631 0.00026 -0.00133 0.00763 0.00630 0.07261 D10 0.66401 -0.00010 -0.00145 0.00598 0.00453 0.66854 D11 2.70437 0.00007 -0.00107 0.00847 0.00739 2.71177 D12 -1.48998 -0.00006 -0.00184 0.00706 0.00522 -1.48476 D13 0.11786 -0.00001 -0.00282 0.00299 0.00017 0.11803 D14 2.26763 -0.00003 -0.00267 0.00259 -0.00008 2.26754 D15 -1.97115 -0.00004 -0.00237 0.00238 0.00001 -1.97114 D16 1.67216 0.00002 -0.00260 0.00311 0.00051 1.67268 D17 -2.46126 0.00000 -0.00246 0.00272 0.00026 -2.46100 D18 -0.41684 -0.00001 -0.00215 0.00251 0.00035 -0.41649 D19 -3.04606 0.00009 -0.00294 0.00374 0.00080 -3.04526 D20 -0.89629 0.00007 -0.00280 0.00334 0.00054 -0.89575 D21 1.14812 0.00006 -0.00250 0.00313 0.00064 1.14876 D22 -1.44019 -0.00004 -0.00325 0.00317 -0.00007 -1.44026 D23 0.70958 -0.00006 -0.00310 0.00277 -0.00033 0.70925 D24 2.75399 -0.00006 -0.00280 0.00257 -0.00024 2.75375 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.024875 0.001800 NO RMS Displacement 0.005411 0.001200 NO Predicted change in Energy=-2.637988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014765 1.045944 -0.017348 2 6 0 -1.460736 2.326960 0.542178 3 6 0 0.020513 0.268093 1.887251 4 6 0 1.305868 2.446663 0.564608 5 6 0 -0.050421 1.878066 -1.898757 6 8 0 -2.274042 3.109349 0.873356 7 8 0 2.047488 3.285756 0.923993 8 8 0 0.037815 -0.132987 2.989960 9 8 0 -0.073861 2.392544 -2.953248 10 15 0 -1.783265 -0.633164 -0.629434 11 15 0 1.895158 -0.418232 -0.745180 12 17 0 2.684337 -1.999022 0.625811 13 17 0 1.664857 -1.603852 -2.631644 14 17 0 3.806561 0.642526 -1.232382 15 17 0 -1.380532 -2.803137 -0.245872 16 17 0 -3.721637 -0.441398 0.476690 17 17 0 -2.552282 -0.734777 -2.726125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011195 0.000000 3 C 2.057618 2.870932 0.000000 4 C 2.011158 2.769284 2.854415 0.000000 5 C 2.057523 2.854586 4.114717 2.868970 0.000000 6 O 3.186742 1.176128 3.790211 3.653798 3.761005 7 O 3.186812 3.656871 3.760689 1.176110 3.788236 8 O 3.230563 3.780030 1.173513 3.760968 5.286934 9 O 3.230531 3.761081 5.287024 3.779139 1.173536 10 P 2.514288 3.199850 3.224839 4.522589 3.304573 11 P 2.514231 4.522765 3.303790 3.204751 3.223197 12 Cl 4.119542 5.991890 3.718467 4.654893 5.374398 13 Cl 4.083760 5.940856 5.160277 5.172192 3.950070 14 Cl 4.030086 5.807823 4.920007 3.568970 4.104501 15 Cl 4.090595 5.190892 3.993194 5.952648 5.139542 16 Cl 4.024569 3.574880 4.061618 5.798658 4.949797 17 Cl 4.116726 4.609502 5.376640 5.986301 3.710902 6 7 8 9 10 6 O 0.000000 7 O 4.325425 0.000000 8 O 4.509704 4.471555 0.000000 9 O 4.471857 4.508984 6.458521 0.000000 10 P 4.062714 5.696116 4.082466 4.180560 0.000000 11 P 5.696114 4.065572 4.181191 4.080816 3.686514 12 Cl 7.123360 5.331357 4.009410 6.301045 4.837425 13 Cl 7.072073 6.057824 6.034330 4.370097 4.103733 14 Cl 6.891523 3.838093 5.712533 4.591472 5.765162 15 Cl 6.083463 7.084810 4.428546 6.002697 2.240111 16 Cl 3.854955 6.882918 4.532673 5.753431 2.239994 17 Cl 5.273612 7.116595 6.304314 3.996785 2.235581 11 12 13 14 15 11 P 0.000000 12 Cl 2.236362 0.000000 13 Cl 2.239973 3.436061 0.000000 14 Cl 2.239651 3.419070 3.404563 0.000000 15 Cl 4.082551 4.234335 4.050258 6.304898 0.000000 16 Cl 5.748207 6.594311 6.326718 7.795485 3.403040 17 Cl 4.878940 6.344759 4.306794 6.675561 3.435515 16 17 16 Cl 0.000000 17 Cl 3.422205 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 0.000195 1.038840 -0.000396 2 6 0 1.385669 2.494376 0.081949 3 6 0 0.105280 1.067576 -2.055128 4 6 0 -1.378731 2.500555 -0.082321 5 6 0 -0.106906 1.069089 2.054115 6 8 0 2.161750 3.376379 0.137145 7 8 0 -2.154918 3.382417 -0.137891 8 8 0 0.166066 1.129641 -3.225420 9 8 0 -0.166582 1.130396 3.224528 10 15 0 1.842032 -0.672368 0.031944 11 15 0 -1.843943 -0.669836 -0.031034 12 17 0 -2.463992 -1.618790 -1.958815 13 17 0 -1.627498 -2.488664 1.258344 14 17 0 -3.840538 0.036905 0.697090 15 17 0 1.598308 -2.533652 -1.190479 16 17 0 3.814279 0.015698 -0.776993 17 17 0 2.515799 -1.554937 1.972287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315960 0.1745910 0.1494925 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 996.5041535154 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= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) = -623.577052747 A.U. after 14 cycles Convg = 0.5931D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000004903 -0.000468073 -0.000312163 2 6 -0.000387569 0.000572892 0.000284270 3 6 -0.000153052 -0.000003261 0.000758156 4 6 0.000707411 0.000317898 0.000221094 5 6 -0.000225251 0.000490198 -0.000633411 6 8 0.000412847 -0.000517615 -0.000234731 7 8 -0.000584289 -0.000419673 -0.000201657 8 8 0.000104740 0.000110796 -0.000691160 9 8 0.000063026 -0.000400293 0.000646499 10 15 0.000483740 0.000351565 0.000234394 11 15 -0.000328101 0.000278290 0.000289553 12 17 0.000163847 0.000017886 -0.000178837 13 17 0.000001318 0.000053164 0.000092801 14 17 0.000092978 -0.000221504 0.000014022 15 17 -0.000029669 0.000096311 -0.000063982 16 17 -0.000078435 -0.000095587 -0.000283018 17 17 -0.000248444 -0.000162992 0.000058170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758156 RMS 0.000341929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000757556 RMS 0.000262248 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= -3.61D-05 DEPred=-2.64D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.4270D+00 7.8007D-02 Trust test= 1.37D+00 RLast= 2.60D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00225 0.03804 0.04389 0.04409 Eigenvalues --- 0.04414 0.04432 0.04434 0.04447 0.04821 Eigenvalues --- 0.04883 0.05512 0.05742 0.08067 0.08750 Eigenvalues --- 0.09096 0.09490 0.09914 0.10147 0.10305 Eigenvalues --- 0.11242 0.11343 0.11448 0.11530 0.11696 Eigenvalues --- 0.13232 0.13727 0.13959 0.14533 0.14833 Eigenvalues --- 0.15238 0.15625 0.17708 0.19652 0.24985 Eigenvalues --- 0.25000 0.25000 0.25001 0.25030 0.25070 Eigenvalues --- 0.25880 1.07558 1.08052 1.08549 1.12463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.16403943D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58891 -0.58891 Iteration 1 RMS(Cart)= 0.01566095 RMS(Int)= 0.00011068 Iteration 2 RMS(Cart)= 0.00012208 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80061 0.00003 0.00017 0.00022 0.00039 3.80100 R2 3.88833 0.00002 -0.00020 0.00027 0.00007 3.88840 R3 3.80054 0.00002 0.00038 0.00019 0.00057 3.80111 R4 3.88815 0.00003 -0.00012 0.00027 0.00015 3.88831 R5 4.75132 -0.00020 -0.00087 -0.00277 -0.00363 4.74769 R6 4.75121 -0.00019 -0.00071 -0.00191 -0.00262 4.74858 R7 2.22256 -0.00070 -0.00064 -0.00056 -0.00120 2.22136 R8 2.21762 -0.00069 -0.00073 -0.00058 -0.00131 2.21631 R9 2.22253 -0.00073 -0.00067 -0.00064 -0.00130 2.22122 R10 2.21766 -0.00076 -0.00078 -0.00063 -0.00141 2.21625 R11 4.23320 -0.00011 -0.00023 -0.00014 -0.00037 4.23282 R12 4.23297 -0.00008 0.00024 -0.00062 -0.00038 4.23260 R13 4.22464 0.00004 0.00136 0.00066 0.00201 4.22665 R14 4.22611 -0.00006 0.00024 -0.00028 -0.00004 4.22607 R15 4.23294 -0.00011 -0.00003 -0.00048 -0.00051 4.23242 R16 4.23233 -0.00003 0.00049 0.00011 0.00060 4.23293 A1 1.56639 -0.00005 -0.00013 0.00018 0.00005 1.56644 A2 1.51876 0.00014 0.00006 0.00125 0.00132 1.52008 A3 1.55513 -0.00007 -0.00059 -0.00003 -0.00062 1.55451 A4 1.55819 0.00018 0.00003 0.00163 0.00167 1.55985 A5 1.55498 -0.00005 0.00019 -0.00082 -0.00063 1.55435 A6 1.55573 0.00006 0.00016 -0.00015 0.00001 1.55574 A7 1.60559 -0.00002 0.00006 -0.00053 -0.00048 1.60511 A8 1.56510 0.00006 0.00018 0.00115 0.00133 1.56642 A9 1.56133 -0.00007 0.00035 -0.00052 -0.00017 1.56116 A10 1.60610 -0.00007 -0.00057 -0.00011 -0.00068 1.60542 A11 1.55477 0.00014 0.00069 0.00042 0.00111 1.55589 A12 1.64580 -0.00026 -0.00046 -0.00235 -0.00280 1.64300 A13 2.07006 -0.00017 0.00043 -0.00456 -0.00412 2.06594 A14 2.01671 0.00049 0.00181 0.00357 0.00538 2.02209 A15 2.09512 0.00059 0.00139 0.00493 0.00632 2.10145 A16 1.72536 -0.00015 -0.00015 0.00073 0.00058 1.72595 A17 1.75016 -0.00029 -0.00149 -0.00120 -0.00268 1.74747 A18 1.74097 -0.00072 -0.00290 -0.00447 -0.00738 1.73359 A19 2.09699 0.00049 0.00157 0.00307 0.00463 2.10162 A20 2.06455 -0.00024 -0.00026 -0.00328 -0.00353 2.06102 A21 2.02135 0.00050 0.00164 0.00343 0.00507 2.02642 A22 1.75019 -0.00018 -0.00096 -0.00084 -0.00180 1.74839 A23 1.73856 -0.00059 -0.00195 -0.00266 -0.00463 1.73393 A24 1.72666 -0.00016 -0.00081 -0.00052 -0.00132 1.72534 A25 3.18060 -0.00021 0.00099 -0.00620 -0.00521 3.17539 A26 3.16830 -0.00038 -0.00260 -0.00326 -0.00586 3.16244 A27 3.17597 0.00035 -0.00345 0.01346 0.01002 3.18598 A28 3.16767 -0.00019 -0.00460 0.00357 -0.00103 3.16664 A29 3.15014 0.00003 -0.00099 0.00130 0.00030 3.15044 A30 3.10386 0.00005 -0.00052 0.00163 0.00112 3.10498 A31 3.15071 -0.00004 0.00138 -0.00141 -0.00003 3.15067 A32 3.17666 -0.00005 -0.00001 -0.00208 -0.00208 3.17458 D1 -2.50259 0.00000 0.00273 0.01328 0.01601 -2.48659 D2 -0.45937 0.00007 0.00441 0.01365 0.01806 -0.44131 D3 1.62728 0.00001 0.00313 0.01484 0.01798 1.64526 D4 -0.93601 -0.00005 0.00259 0.01344 0.01603 -0.91998 D5 1.10721 0.00003 0.00428 0.01381 0.01809 1.12530 D6 -3.08932 -0.00004 0.00300 0.01500 0.01800 -3.07131 D7 2.22592 0.00006 0.00331 0.01325 0.01656 2.24248 D8 -2.01405 0.00014 0.00499 0.01362 0.01861 -1.99543 D9 0.07261 0.00008 0.00371 0.01482 0.01853 0.09114 D10 0.66854 -0.00006 0.00267 0.01292 0.01559 0.68413 D11 2.71177 0.00002 0.00435 0.01329 0.01764 2.72941 D12 -1.48476 -0.00005 0.00307 0.01449 0.01756 -1.46720 D13 0.11803 0.00005 0.00010 0.00779 0.00789 0.12592 D14 2.26754 0.00001 -0.00005 0.00619 0.00614 2.27368 D15 -1.97114 0.00001 0.00001 0.00570 0.00571 -1.96543 D16 1.67268 0.00000 0.00030 0.00695 0.00726 1.67994 D17 -2.46100 -0.00003 0.00015 0.00535 0.00551 -2.45549 D18 -0.41649 -0.00004 0.00021 0.00487 0.00507 -0.41142 D19 -3.04526 0.00006 0.00047 0.00811 0.00858 -3.03668 D20 -0.89575 0.00002 0.00032 0.00651 0.00683 -0.88892 D21 1.14876 0.00002 0.00037 0.00602 0.00639 1.15515 D22 -1.44026 0.00000 -0.00004 0.00806 0.00801 -1.43225 D23 0.70925 -0.00004 -0.00019 0.00646 0.00626 0.71551 D24 2.75375 -0.00004 -0.00014 0.00597 0.00583 2.75958 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.060190 0.001800 NO RMS Displacement 0.015670 0.001200 NO Predicted change in Energy=-2.025654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014211 1.049047 -0.015778 2 6 0 -1.459476 2.329878 0.546735 3 6 0 0.023591 0.269602 1.888158 4 6 0 1.309525 2.447299 0.566108 5 6 0 -0.054203 1.882547 -1.896579 6 8 0 -2.276249 3.107772 0.877710 7 8 0 2.043302 3.291026 0.928475 8 8 0 0.047113 -0.136901 2.988024 9 8 0 -0.080288 2.395451 -2.950944 10 15 0 -1.779343 -0.630836 -0.627570 11 15 0 1.891759 -0.416356 -0.746702 12 17 0 2.677973 -2.011466 0.609289 13 17 0 1.654673 -1.588373 -2.640490 14 17 0 3.812269 0.631351 -1.227750 15 17 0 -1.377631 -2.795281 -0.214021 16 17 0 -3.733723 -0.429888 0.447928 17 17 0 -2.534027 -0.765539 -2.728735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011402 0.000000 3 C 2.057652 2.871173 0.000000 4 C 2.011462 2.771557 2.853735 0.000000 5 C 2.057604 2.853889 4.114836 2.871155 0.000000 6 O 3.186454 1.175493 3.790182 3.659385 3.759701 7 O 3.186133 3.652257 3.758886 1.175421 3.790023 8 O 3.230024 3.783477 1.172819 3.759980 5.286566 9 O 3.229918 3.760348 5.286485 3.782053 1.172790 10 P 2.512367 3.201115 3.223390 4.521160 3.302058 11 P 2.512843 4.521676 3.301980 3.203590 3.223963 12 Cl 4.123748 5.997470 3.726193 4.664236 5.376569 13 Cl 4.078023 5.933718 5.159568 5.166047 3.939663 14 Cl 4.035505 5.815933 4.918722 3.574818 4.118547 15 Cl 4.083757 5.181959 3.971913 5.942563 5.144369 16 Cl 4.029521 3.577467 4.084233 5.807454 4.937908 17 Cl 4.123388 4.633030 5.378534 5.995933 3.722146 6 7 8 9 10 6 O 0.000000 7 O 4.323735 0.000000 8 O 4.514348 4.469586 0.000000 9 O 4.470821 4.512380 6.457583 0.000000 10 P 4.060785 5.693408 4.080739 4.176514 0.000000 11 P 5.694777 4.071101 4.174804 4.080920 3.679291 12 Cl 7.129022 5.349870 4.011707 6.301125 4.827382 13 Cl 7.062836 6.057811 6.030853 4.356297 4.094043 14 Cl 6.901861 3.853884 5.704328 4.607976 5.763632 15 Cl 6.070044 7.074689 4.398861 6.009788 2.239914 16 Cl 3.850192 6.888407 4.564279 5.734323 2.239794 17 Cl 5.298626 7.126209 6.303872 4.007751 2.236647 11 12 13 14 15 11 P 0.000000 12 Cl 2.236340 0.000000 13 Cl 2.239702 3.433251 0.000000 14 Cl 2.239968 3.412598 3.402680 0.000000 15 Cl 4.078228 4.211903 4.066847 6.301152 0.000000 16 Cl 5.750945 6.605850 6.317849 7.802315 3.403591 17 Cl 4.861890 6.313452 4.269667 6.669313 3.432331 16 17 16 Cl 0.000000 17 Cl 3.412202 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 0.000168 1.042771 -0.000296 2 6 0 1.386023 2.498353 0.079865 3 6 0 0.102065 1.071301 -2.055225 4 6 0 -1.380821 2.502988 -0.081619 5 6 0 -0.101891 1.073080 2.054552 6 8 0 2.166404 3.375758 0.134172 7 8 0 -2.148818 3.391117 -0.136580 8 8 0 0.156467 1.127939 -3.225412 9 8 0 -0.158353 1.132174 3.224491 10 15 0 1.837662 -0.670336 0.029158 11 15 0 -1.841168 -0.666917 -0.029018 12 17 0 -2.459358 -1.632830 -1.948932 13 17 0 -1.619821 -2.477033 1.271272 14 17 0 -3.845012 0.030515 0.689073 15 17 0 1.594417 -2.513588 -1.220030 16 17 0 3.823961 0.014245 -0.747142 17 17 0 2.499205 -1.587652 1.958790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315846 0.1748164 0.1495146 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 996.5856678627 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= 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) 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) = -623.577065280 A.U. after 14 cycles Convg = 0.7865D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 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 0.000315796 -0.000384696 -0.000118922 2 6 0.000082349 -0.000353410 -0.000186388 3 6 0.000179012 0.000075271 -0.000570991 4 6 -0.000755839 0.000089418 0.000082238 5 6 -0.000031125 -0.000272768 0.000472105 6 8 -0.000173385 0.000350466 0.000159200 7 8 0.000591291 0.000162496 0.000036764 8 8 -0.000062485 -0.000146247 0.000591378 9 8 -0.000015128 0.000287328 -0.000543519 10 15 -0.000113315 0.000058775 -0.000119531 11 15 0.000007129 -0.000020464 0.000050410 12 17 -0.000013604 0.000022425 0.000013496 13 17 -0.000052617 -0.000012250 -0.000029013 14 17 -0.000045179 0.000045892 0.000037341 15 17 0.000020732 0.000080133 0.000026679 16 17 -0.000035065 -0.000009216 0.000070238 17 17 0.000101431 0.000026847 0.000028515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755839 RMS 0.000244731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000800767 RMS 0.000178781 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 3 4 5 6 7 8 DE= -1.25D-05 DEPred=-2.03D-05 R= 6.19D-01 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.4270D+00 2.0419D-01 Trust test= 6.19D-01 RLast= 6.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00224 0.03711 0.04398 0.04410 Eigenvalues --- 0.04419 0.04433 0.04442 0.04480 0.04799 Eigenvalues --- 0.04933 0.05493 0.07018 0.08130 0.08656 Eigenvalues --- 0.09159 0.09654 0.09870 0.10185 0.10492 Eigenvalues --- 0.11303 0.11341 0.11453 0.11525 0.11721 Eigenvalues --- 0.12788 0.13727 0.13945 0.14519 0.14851 Eigenvalues --- 0.15225 0.15560 0.17516 0.20227 0.24986 Eigenvalues --- 0.25000 0.25001 0.25018 0.25037 0.25303 Eigenvalues --- 0.25998 1.07551 1.08029 1.08559 1.16952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.50082283D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.61624 0.68849 -0.30473 Iteration 1 RMS(Cart)= 0.00376262 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80100 0.00006 -0.00006 0.00028 0.00022 3.80122 R2 3.88840 0.00005 -0.00013 0.00059 0.00046 3.88886 R3 3.80111 0.00010 -0.00002 0.00043 0.00041 3.80152 R4 3.88831 0.00007 -0.00012 0.00067 0.00055 3.88886 R5 4.74769 -0.00009 0.00095 -0.00172 -0.00078 4.74691 R6 4.74858 -0.00012 0.00064 -0.00142 -0.00078 4.74780 R7 2.22136 0.00040 0.00013 0.00011 0.00024 2.22160 R8 2.21631 0.00060 0.00013 0.00025 0.00038 2.21668 R9 2.22122 0.00050 0.00016 0.00014 0.00029 2.22151 R10 2.21625 0.00061 0.00014 0.00025 0.00039 2.21664 R11 4.23282 -0.00007 0.00002 -0.00044 -0.00042 4.23241 R12 4.23260 0.00006 0.00027 -0.00020 0.00007 4.23266 R13 4.22665 -0.00006 -0.00007 -0.00065 -0.00072 4.22593 R14 4.22607 -0.00001 0.00014 -0.00043 -0.00029 4.22578 R15 4.23242 0.00004 0.00018 -0.00016 0.00002 4.23244 R16 4.23293 -0.00003 0.00003 -0.00039 -0.00036 4.23256 A1 1.56644 0.00005 -0.00009 0.00021 0.00012 1.56656 A2 1.52008 -0.00020 -0.00047 0.00010 -0.00037 1.51971 A3 1.55451 -0.00002 -0.00007 -0.00004 -0.00011 1.55440 A4 1.55985 -0.00016 -0.00062 0.00048 -0.00014 1.55971 A5 1.55435 -0.00001 0.00034 -0.00051 -0.00017 1.55418 A6 1.55574 0.00007 0.00008 0.00017 0.00025 1.55599 A7 1.60511 -0.00007 0.00021 -0.00045 -0.00024 1.60487 A8 1.56642 0.00000 -0.00042 0.00057 0.00015 1.56658 A9 1.56116 0.00017 0.00025 0.00010 0.00034 1.56150 A10 1.60542 -0.00008 -0.00003 -0.00021 -0.00024 1.60517 A11 1.55589 0.00004 -0.00007 0.00029 0.00022 1.55611 A12 1.64300 0.00018 0.00084 -0.00067 0.00017 1.64316 A13 2.06594 -0.00009 0.00181 -0.00338 -0.00158 2.06436 A14 2.02209 0.00003 -0.00113 0.00158 0.00045 2.02255 A15 2.10145 -0.00015 -0.00171 0.00205 0.00034 2.10179 A16 1.72595 0.00002 -0.00030 0.00043 0.00012 1.72607 A17 1.74747 0.00014 0.00026 0.00006 0.00032 1.74779 A18 1.73359 0.00012 0.00133 -0.00077 0.00056 1.73415 A19 2.10162 -0.00001 -0.00096 0.00110 0.00014 2.10175 A20 2.06102 -0.00007 0.00122 -0.00191 -0.00069 2.06033 A21 2.02642 -0.00015 -0.00110 0.00091 -0.00018 2.02623 A22 1.74839 0.00007 0.00019 0.00015 0.00034 1.74873 A23 1.73393 0.00009 0.00077 -0.00064 0.00012 1.73405 A24 1.72534 0.00014 0.00009 0.00037 0.00046 1.72580 A25 3.17539 0.00032 0.00251 0.00077 0.00328 3.17867 A26 3.16244 0.00023 0.00090 0.00071 0.00162 3.16406 A27 3.18598 -0.00080 -0.00563 -0.00360 -0.00922 3.17676 A28 3.16664 0.00003 -0.00198 0.00223 0.00025 3.16689 A29 3.15044 -0.00002 -0.00063 0.00075 0.00012 3.15056 A30 3.10498 -0.00001 -0.00070 0.00096 0.00026 3.10524 A31 3.15067 -0.00003 0.00073 -0.00178 -0.00105 3.14962 A32 3.17458 0.00003 0.00080 -0.00083 -0.00003 3.17454 D1 -2.48659 -0.00001 -0.00473 0.00869 0.00396 -2.48263 D2 -0.44131 -0.00004 -0.00465 0.00786 0.00322 -0.43809 D3 1.64526 0.00003 -0.00528 0.01006 0.00478 1.65004 D4 -0.91998 0.00004 -0.00481 0.00889 0.00408 -0.91590 D5 1.12530 0.00001 -0.00473 0.00806 0.00334 1.12864 D6 -3.07131 0.00008 -0.00536 0.01026 0.00490 -3.06641 D7 2.24248 0.00001 -0.00464 0.00872 0.00407 2.24655 D8 -1.99543 -0.00001 -0.00456 0.00789 0.00333 -1.99210 D9 0.09114 0.00005 -0.00519 0.01009 0.00489 0.09604 D10 0.68413 -0.00003 -0.00460 0.00846 0.00386 0.68799 D11 2.72941 -0.00006 -0.00452 0.00764 0.00312 2.73253 D12 -1.46720 0.00001 -0.00515 0.00983 0.00468 -1.46252 D13 0.12592 0.00001 -0.00298 0.00399 0.00101 0.12693 D14 2.27368 0.00002 -0.00238 0.00333 0.00095 2.27463 D15 -1.96543 0.00003 -0.00219 0.00306 0.00088 -1.96455 D16 1.67994 0.00000 -0.00263 0.00348 0.00085 1.68079 D17 -2.45549 0.00002 -0.00203 0.00283 0.00080 -2.45469 D18 -0.41142 0.00003 -0.00184 0.00256 0.00072 -0.41070 D19 -3.03668 0.00000 -0.00305 0.00405 0.00100 -3.03568 D20 -0.88892 0.00002 -0.00245 0.00340 0.00094 -0.88798 D21 1.15515 0.00003 -0.00226 0.00312 0.00086 1.15602 D22 -1.43225 -0.00007 -0.00310 0.00387 0.00077 -1.43148 D23 0.71551 -0.00006 -0.00250 0.00322 0.00071 0.71622 D24 2.75958 -0.00005 -0.00231 0.00294 0.00064 2.76022 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013358 0.001800 NO RMS Displacement 0.003763 0.001200 NO Predicted change in Energy=-6.227760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014898 1.048810 -0.015639 2 6 0 -1.460630 2.328974 0.547605 3 6 0 0.023864 0.268607 1.888232 4 6 0 1.307988 2.447906 0.566896 5 6 0 -0.055836 1.883086 -1.896393 6 8 0 -2.274957 3.109075 0.879870 7 8 0 2.049678 3.286394 0.925797 8 8 0 0.046306 -0.137402 2.988516 9 8 0 -0.082723 2.396588 -2.950675 10 15 0 -1.779477 -0.630886 -0.627850 11 15 0 1.891250 -0.415426 -0.747013 12 17 0 2.677193 -2.011735 0.607470 13 17 0 1.653685 -1.585129 -2.642182 14 17 0 3.811441 0.633259 -1.226310 15 17 0 -1.377327 -2.793604 -0.206952 16 17 0 -3.736300 -0.427659 0.442839 17 17 0 -2.528202 -0.771524 -2.730351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011518 0.000000 3 C 2.057898 2.871605 0.000000 4 C 2.011677 2.771238 2.853813 0.000000 5 C 2.057894 2.854013 4.115372 2.871730 0.000000 6 O 3.186611 1.175621 3.790729 3.656855 3.759679 7 O 3.186779 3.658134 3.759952 1.175575 3.790412 8 O 3.230448 3.783109 1.173018 3.760306 5.287262 9 O 3.230409 3.760474 5.287219 3.782859 1.172995 10 P 2.511955 3.200645 3.223630 4.520930 3.301544 11 P 2.512429 4.521379 3.301447 3.203938 3.224186 12 Cl 4.123416 5.997243 3.725650 4.665272 5.376654 13 Cl 4.076829 5.932445 5.159196 5.165564 3.937915 14 Cl 4.034759 5.815235 4.917224 3.574326 4.119091 15 Cl 4.081294 5.178523 3.966140 5.939965 5.145093 16 Cl 4.029764 3.576126 4.088127 5.807677 4.935319 17 Cl 4.123102 4.636572 5.378310 5.996075 3.722235 6 7 8 9 10 6 O 0.000000 7 O 4.328512 0.000000 8 O 4.513786 4.471095 0.000000 9 O 4.470638 4.512863 6.458463 0.000000 10 P 4.062761 5.693973 4.081067 4.176133 0.000000 11 P 5.694395 4.065324 4.175559 4.081681 3.678975 12 Cl 7.128863 5.344649 4.012988 6.301655 4.826455 13 Cl 7.062197 6.051365 6.031943 4.354808 4.093252 14 Cl 6.899993 3.843761 5.703939 4.609478 5.763209 15 Cl 6.068652 7.070633 4.392397 6.011831 2.239694 16 Cl 3.851625 6.892386 4.568679 5.730701 2.239829 17 Cl 5.306306 7.126788 6.303621 4.008222 2.236265 11 12 13 14 15 11 P 0.000000 12 Cl 2.236188 0.000000 13 Cl 2.239711 3.433628 0.000000 14 Cl 2.239777 3.412515 3.403212 0.000000 15 Cl 4.078111 4.208769 4.071583 6.301253 0.000000 16 Cl 5.751975 6.608275 6.317359 7.802564 3.403627 17 Cl 4.857159 6.306767 4.261209 6.665331 3.432326 16 17 16 Cl 0.000000 17 Cl 3.412752 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 0.000158 1.042567 -0.000185 2 6 0 1.385587 2.498713 0.079988 3 6 0 0.101642 1.071196 -2.055379 4 6 0 -1.380939 2.502979 -0.081500 5 6 0 -0.101541 1.072784 2.054973 6 8 0 2.162862 3.379040 0.134336 7 8 0 -2.157215 3.384133 -0.135710 8 8 0 0.157364 1.128984 -3.225648 9 8 0 -0.157571 1.132002 3.225132 10 15 0 1.838177 -0.669369 0.029487 11 15 0 -1.840330 -0.667422 -0.029175 12 17 0 -2.457134 -1.634678 -1.948681 13 17 0 -1.617866 -2.476292 1.272672 14 17 0 -3.844471 0.030026 0.687475 15 17 0 1.596246 -2.507843 -1.226582 16 17 0 3.826286 0.017112 -0.740576 17 17 0 2.494212 -1.593222 1.957438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316442 0.1748374 0.1495693 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 996.6085474499 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= 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) = -623.577070088 A.U. after 13 cycles Convg = 0.6655D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 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 -0.000030436 -0.000009378 0.000078786 2 6 0.000062947 -0.000055180 -0.000065449 3 6 0.000055308 0.000024511 -0.000258331 4 6 0.000046798 -0.000217343 -0.000162798 5 6 -0.000044017 -0.000118299 0.000217392 6 8 -0.000096953 0.000087342 0.000056690 7 8 0.000028227 0.000174168 0.000101079 8 8 -0.000006515 -0.000039039 0.000198148 9 8 0.000005055 0.000099245 -0.000178861 10 15 -0.000006213 0.000007544 -0.000062632 11 15 -0.000006298 0.000030475 0.000043295 12 17 -0.000003314 0.000000491 0.000012968 13 17 -0.000022126 -0.000023327 -0.000017203 14 17 0.000002561 0.000029058 0.000003813 15 17 -0.000007376 -0.000015829 0.000024689 16 17 -0.000014309 -0.000000660 0.000030297 17 17 0.000036660 0.000026221 -0.000021883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258331 RMS 0.000087009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233039 RMS 0.000062351 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 3 4 5 6 7 8 9 DE= -4.81D-06 DEPred=-6.23D-06 R= 7.72D-01 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.4270D+00 5.3268D-02 Trust test= 7.72D-01 RLast= 1.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00218 0.03728 0.04395 0.04408 Eigenvalues --- 0.04422 0.04433 0.04443 0.04748 0.04808 Eigenvalues --- 0.04927 0.05519 0.08000 0.08361 0.09129 Eigenvalues --- 0.09590 0.09819 0.10132 0.10289 0.10700 Eigenvalues --- 0.11284 0.11380 0.11449 0.11516 0.11811 Eigenvalues --- 0.12910 0.13726 0.13931 0.14542 0.14819 Eigenvalues --- 0.14948 0.15543 0.17746 0.20201 0.24980 Eigenvalues --- 0.24986 0.25001 0.25005 0.25037 0.25104 Eigenvalues --- 0.27198 1.07550 1.08053 1.08557 1.14828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.24696285D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80763 0.13309 0.05814 0.00114 Iteration 1 RMS(Cart)= 0.00255827 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80122 0.00004 -0.00007 0.00037 0.00030 3.80152 R2 3.88886 -0.00005 -0.00009 -0.00009 -0.00018 3.88869 R3 3.80152 0.00000 -0.00011 0.00024 0.00012 3.80164 R4 3.88886 -0.00004 -0.00011 0.00000 -0.00011 3.88874 R5 4.74691 -0.00001 0.00037 -0.00052 -0.00015 4.74676 R6 4.74780 -0.00006 0.00031 -0.00093 -0.00062 4.74718 R7 2.22160 0.00014 0.00003 0.00005 0.00008 2.22168 R8 2.21668 0.00020 0.00001 0.00013 0.00014 2.21682 R9 2.22151 0.00017 0.00002 0.00009 0.00011 2.22163 R10 2.21664 0.00020 0.00001 0.00013 0.00014 2.21678 R11 4.23241 0.00002 0.00010 -0.00009 0.00001 4.23242 R12 4.23266 0.00003 0.00001 0.00025 0.00026 4.23292 R13 4.22593 0.00001 0.00002 0.00004 0.00006 4.22599 R14 4.22578 0.00001 0.00006 -0.00001 0.00005 4.22583 R15 4.23244 0.00003 0.00003 0.00017 0.00019 4.23263 R16 4.23256 0.00001 0.00003 0.00006 0.00010 4.23266 A1 1.56656 0.00003 -0.00003 0.00015 0.00012 1.56668 A2 1.51971 0.00005 -0.00001 0.00002 0.00001 1.51972 A3 1.55440 -0.00002 0.00006 -0.00018 -0.00012 1.55428 A4 1.55971 0.00003 -0.00007 0.00003 -0.00004 1.55967 A5 1.55418 0.00002 0.00007 0.00016 0.00023 1.55441 A6 1.55599 0.00006 -0.00005 0.00058 0.00053 1.55652 A7 1.60487 -0.00005 0.00007 -0.00038 -0.00031 1.60456 A8 1.56658 -0.00001 -0.00011 -0.00010 -0.00021 1.56637 A9 1.56150 -0.00010 -0.00006 -0.00017 -0.00023 1.56128 A10 1.60517 -0.00007 0.00009 -0.00063 -0.00055 1.60463 A11 1.55611 0.00004 -0.00011 0.00042 0.00031 1.55642 A12 1.64316 0.00002 0.00013 0.00009 0.00023 1.64339 A13 2.06436 0.00003 0.00055 -0.00010 0.00044 2.06480 A14 2.02255 0.00000 -0.00041 0.00041 0.00000 2.02254 A15 2.10179 -0.00012 -0.00044 -0.00013 -0.00058 2.10121 A16 1.72607 -0.00002 -0.00006 -0.00015 -0.00021 1.72586 A17 1.74779 0.00006 0.00010 0.00000 0.00010 1.74789 A18 1.73415 0.00008 0.00033 -0.00005 0.00028 1.73443 A19 2.10175 -0.00002 -0.00030 0.00021 -0.00009 2.10166 A20 2.06033 -0.00001 0.00034 -0.00020 0.00014 2.06048 A21 2.02623 -0.00005 -0.00027 0.00006 -0.00021 2.02603 A22 1.74873 0.00002 0.00004 -0.00006 -0.00002 1.74871 A23 1.73405 0.00004 0.00025 -0.00023 0.00003 1.73408 A24 1.72580 0.00005 -0.00001 0.00020 0.00019 1.72599 A25 3.17867 0.00000 -0.00032 0.00115 0.00082 3.17949 A26 3.16406 0.00006 0.00004 0.00106 0.00110 3.16516 A27 3.17676 0.00023 0.00119 0.00079 0.00197 3.17873 A28 3.16689 0.00000 0.00002 -0.00077 -0.00075 3.16614 A29 3.15056 -0.00003 -0.00004 -0.00060 -0.00064 3.14992 A30 3.10524 -0.00003 -0.00012 -0.00048 -0.00060 3.10464 A31 3.14962 0.00004 0.00020 0.00043 0.00063 3.15025 A32 3.17454 0.00003 0.00013 0.00043 0.00056 3.17511 D1 -2.48263 0.00000 -0.00172 0.00383 0.00211 -2.48052 D2 -0.43809 0.00000 -0.00170 0.00388 0.00218 -0.43591 D3 1.65004 0.00000 -0.00199 0.00407 0.00208 1.65213 D4 -0.91590 0.00003 -0.00174 0.00397 0.00222 -0.91368 D5 1.12864 0.00002 -0.00172 0.00402 0.00230 1.13093 D6 -3.06641 0.00003 -0.00202 0.00421 0.00220 -3.06422 D7 2.24655 0.00002 -0.00177 0.00400 0.00222 2.24877 D8 -1.99210 0.00001 -0.00175 0.00405 0.00230 -1.98980 D9 0.09604 0.00002 -0.00205 0.00424 0.00220 0.09823 D10 0.68799 -0.00002 -0.00167 0.00362 0.00195 0.68994 D11 2.73253 -0.00002 -0.00165 0.00368 0.00202 2.73455 D12 -1.46252 -0.00002 -0.00195 0.00387 0.00192 -1.46060 D13 0.12693 0.00000 -0.00066 -0.00177 -0.00243 0.12451 D14 2.27463 0.00000 -0.00055 -0.00185 -0.00240 2.27223 D15 -1.96455 0.00001 -0.00051 -0.00168 -0.00219 -1.96674 D16 1.68079 0.00002 -0.00060 -0.00161 -0.00221 1.67858 D17 -2.45469 0.00001 -0.00048 -0.00170 -0.00218 -2.45687 D18 -0.41070 0.00003 -0.00044 -0.00153 -0.00197 -0.41267 D19 -3.03568 0.00001 -0.00070 -0.00171 -0.00242 -3.03810 D20 -0.88798 0.00000 -0.00059 -0.00180 -0.00239 -0.89037 D21 1.15602 0.00001 -0.00055 -0.00163 -0.00218 1.15384 D22 -1.43148 -0.00006 -0.00062 -0.00232 -0.00294 -1.43442 D23 0.71622 -0.00006 -0.00051 -0.00241 -0.00292 0.71330 D24 2.76022 -0.00005 -0.00047 -0.00224 -0.00271 2.75751 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-7.519020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014770 1.048203 -0.015359 2 6 0 -1.460455 2.328290 0.548750 3 6 0 0.024811 0.267370 1.888136 4 6 0 1.308342 2.447370 0.566718 5 6 0 -0.056541 1.883089 -1.895759 6 8 0 -2.274002 3.108721 0.882295 7 8 0 2.048396 3.286998 0.926527 8 8 0 0.047049 -0.137908 2.988771 9 8 0 -0.082912 2.396829 -2.950019 10 15 0 -1.779579 -0.630750 -0.628620 11 15 0 1.891270 -0.415440 -0.747080 12 17 0 2.680529 -2.008750 0.609048 13 17 0 1.652120 -1.588680 -2.639982 14 17 0 3.809809 0.634464 -1.230540 15 17 0 -1.380381 -2.793630 -0.205726 16 17 0 -3.737927 -0.425189 0.439115 17 17 0 -2.524702 -0.771652 -2.732417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011678 0.000000 3 C 2.057804 2.871821 0.000000 4 C 2.011742 2.771415 2.854119 0.000000 5 C 2.057835 2.853910 4.115218 2.871430 0.000000 6 O 3.186793 1.175663 3.790717 3.656523 3.759906 7 O 3.186849 3.657031 3.760019 1.175635 3.790385 8 O 3.230399 3.782645 1.173091 3.760434 5.287135 9 O 3.230428 3.760812 5.287149 3.782273 1.173068 10 P 2.511876 3.200618 3.224360 4.520941 3.300588 11 P 2.512101 4.521204 3.300645 3.203365 3.224385 12 Cl 4.123042 5.996774 3.724195 4.662799 5.376989 13 Cl 4.076803 5.932857 5.157219 5.166315 3.940377 14 Cl 4.034260 5.814689 4.918040 3.574088 4.117067 15 Cl 4.081766 5.177809 3.965923 5.940874 5.145917 16 Cl 4.029805 3.574989 4.091148 5.807987 4.932787 17 Cl 4.122382 4.637706 5.378577 5.994883 3.720143 6 7 8 9 10 6 O 0.000000 7 O 4.326299 0.000000 8 O 4.512773 4.470819 0.000000 9 O 4.471498 4.512481 6.458406 0.000000 10 P 4.063368 5.693910 4.082276 4.175380 0.000000 11 P 5.694213 4.066164 4.175495 4.081567 3.679065 12 Cl 7.128152 5.342783 4.012275 6.301800 4.829416 13 Cl 7.063034 6.053863 6.030245 4.357836 4.091426 14 Cl 6.899187 3.845965 5.705919 4.606063 5.762320 15 Cl 6.067957 7.071955 4.392633 6.012939 2.239699 16 Cl 3.850715 6.891984 4.572671 5.727927 2.239964 17 Cl 5.309076 7.125569 6.304564 4.006115 2.236297 11 12 13 14 15 11 P 0.000000 12 Cl 2.236213 0.000000 13 Cl 2.239814 3.433698 0.000000 14 Cl 2.239827 3.412615 3.403604 0.000000 15 Cl 4.080754 4.215553 4.071065 6.303979 0.000000 16 Cl 5.752826 6.613102 6.315628 7.802496 3.403433 17 Cl 4.854818 6.307949 4.256985 6.660242 3.432497 16 17 16 Cl 0.000000 17 Cl 3.413292 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 -0.000059 1.042142 -0.000129 2 6 0 1.385220 2.498658 0.079939 3 6 0 0.100130 1.071518 -2.055283 4 6 0 -1.381596 2.502327 -0.079614 5 6 0 -0.100454 1.071586 2.055044 6 8 0 2.161666 3.379812 0.133640 7 8 0 -2.156389 3.384900 -0.133271 8 8 0 0.155735 1.130982 -3.225546 9 8 0 -0.156735 1.130152 3.225297 10 15 0 1.838300 -0.669320 0.029122 11 15 0 -1.840299 -0.667628 -0.029359 12 17 0 -2.460877 -1.630293 -1.949986 13 17 0 -1.615394 -2.479712 1.267766 14 17 0 -3.842975 0.028614 0.692697 15 17 0 1.599327 -2.506153 -1.229921 16 17 0 3.827374 0.018998 -0.737197 17 17 0 2.491277 -1.595397 1.957082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316326 0.1748378 0.1495688 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 996.6088303473 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= 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) = -623.577070963 A.U. after 12 cycles Convg = 0.8481D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 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 -0.000021123 -0.000046349 -0.000060691 2 6 0.000083281 0.000024366 0.000046124 3 6 0.000007913 0.000061197 -0.000059911 4 6 -0.000040401 -0.000059130 -0.000006793 5 6 0.000029125 -0.000051120 0.000070827 6 8 -0.000052591 0.000001237 -0.000009232 7 8 0.000030624 0.000045379 0.000008433 8 8 0.000012480 -0.000036838 0.000048080 9 8 -0.000026886 0.000040159 -0.000049305 10 15 -0.000043586 0.000002209 -0.000033091 11 15 0.000007250 0.000004307 0.000015809 12 17 -0.000006078 -0.000000197 0.000006131 13 17 -0.000004448 -0.000009411 0.000000045 14 17 -0.000004610 0.000016870 -0.000001629 15 17 0.000009025 -0.000004961 0.000018280 16 17 -0.000006297 -0.000005244 0.000004060 17 17 0.000026322 0.000017526 0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083281 RMS 0.000033384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087299 RMS 0.000028209 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 3 4 5 6 7 8 9 10 DE= -8.75D-07 DEPred=-7.52D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.17D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00183 0.03807 0.04392 0.04410 Eigenvalues --- 0.04427 0.04440 0.04478 0.04798 0.04913 Eigenvalues --- 0.05481 0.07019 0.08047 0.08264 0.08939 Eigenvalues --- 0.09470 0.09947 0.10132 0.10281 0.10986 Eigenvalues --- 0.11260 0.11366 0.11451 0.11536 0.11781 Eigenvalues --- 0.12905 0.13732 0.13917 0.14118 0.14938 Eigenvalues --- 0.15191 0.15537 0.17530 0.19524 0.24074 Eigenvalues --- 0.24998 0.25003 0.25007 0.25041 0.25739 Eigenvalues --- 0.27473 1.07522 1.08060 1.08539 1.11336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.63975585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23286 -0.15037 -0.03893 -0.11184 0.06828 Iteration 1 RMS(Cart)= 0.00448126 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80152 0.00000 0.00009 0.00021 0.00030 3.80182 R2 3.88869 -0.00002 0.00002 -0.00026 -0.00024 3.88845 R3 3.80164 -0.00002 0.00004 0.00002 0.00006 3.80170 R4 3.88874 -0.00002 0.00004 -0.00025 -0.00021 3.88853 R5 4.74676 0.00001 -0.00016 0.00002 -0.00014 4.74662 R6 4.74718 -0.00002 -0.00024 -0.00052 -0.00076 4.74642 R7 2.22168 0.00003 0.00006 0.00000 0.00006 2.22174 R8 2.21682 0.00006 0.00009 0.00004 0.00013 2.21695 R9 2.22163 0.00005 0.00007 0.00004 0.00011 2.22174 R10 2.21678 0.00006 0.00009 0.00004 0.00013 2.21691 R11 4.23242 0.00001 -0.00002 0.00007 0.00005 4.23246 R12 4.23292 0.00001 0.00002 0.00025 0.00027 4.23319 R13 4.22599 -0.00001 -0.00012 0.00004 -0.00007 4.22591 R14 4.22583 0.00000 -0.00004 0.00008 0.00003 4.22586 R15 4.23263 0.00001 0.00003 0.00016 0.00018 4.23282 R16 4.23266 0.00000 -0.00004 0.00014 0.00010 4.23276 A1 1.56668 -0.00001 0.00006 -0.00008 -0.00002 1.56666 A2 1.51972 -0.00005 0.00002 -0.00030 -0.00028 1.51945 A3 1.55428 0.00001 0.00000 -0.00003 -0.00002 1.55426 A4 1.55967 0.00005 0.00005 0.00015 0.00019 1.55987 A5 1.55441 -0.00001 -0.00001 0.00007 0.00006 1.55447 A6 1.55652 0.00004 0.00013 0.00066 0.00079 1.55731 A7 1.60456 -0.00003 -0.00012 -0.00041 -0.00053 1.60403 A8 1.56637 0.00000 0.00000 -0.00021 -0.00020 1.56616 A9 1.56128 -0.00004 -0.00007 -0.00021 -0.00028 1.56099 A10 1.60463 -0.00002 -0.00011 -0.00054 -0.00065 1.60398 A11 1.55642 0.00003 0.00006 0.00050 0.00055 1.55697 A12 1.64339 0.00004 0.00000 0.00033 0.00033 1.64372 A13 2.06480 -0.00002 -0.00026 0.00017 -0.00008 2.06472 A14 2.02254 0.00003 0.00006 0.00039 0.00045 2.02300 A15 2.10121 -0.00007 0.00001 -0.00055 -0.00055 2.10067 A16 1.72586 -0.00001 0.00001 -0.00015 -0.00015 1.72571 A17 1.74789 0.00006 0.00010 0.00007 0.00018 1.74807 A18 1.73443 0.00003 0.00013 0.00009 0.00022 1.73465 A19 2.10166 -0.00002 0.00001 -0.00002 -0.00001 2.10165 A20 2.06048 0.00001 -0.00015 0.00020 0.00005 2.06053 A21 2.02603 -0.00004 -0.00003 -0.00015 -0.00018 2.02585 A22 1.74871 0.00000 0.00006 -0.00012 -0.00006 1.74865 A23 1.73408 0.00003 0.00004 -0.00004 0.00000 1.73409 A24 1.72599 0.00002 0.00012 0.00013 0.00025 1.72624 A25 3.17949 -0.00009 0.00012 -0.00142 -0.00130 3.17819 A26 3.16516 -0.00004 0.00044 -0.00070 -0.00026 3.16489 A27 3.17873 0.00001 0.00053 -0.00046 0.00008 3.17881 A28 3.16614 0.00006 0.00033 0.00060 0.00094 3.16708 A29 3.14992 0.00002 -0.00001 -0.00002 -0.00003 3.14989 A30 3.10464 0.00001 -0.00001 -0.00013 -0.00014 3.10450 A31 3.15025 -0.00002 -0.00010 0.00010 0.00000 3.15025 A32 3.17511 -0.00001 0.00004 0.00014 0.00017 3.17528 D1 -2.48052 0.00001 0.00120 0.00377 0.00497 -2.47555 D2 -0.43591 0.00002 0.00105 0.00403 0.00508 -0.43083 D3 1.65213 0.00002 0.00130 0.00404 0.00534 1.65746 D4 -0.91368 0.00001 0.00125 0.00368 0.00494 -0.90874 D5 1.13093 0.00001 0.00110 0.00394 0.00505 1.13598 D6 -3.06422 0.00002 0.00135 0.00395 0.00531 -3.05891 D7 2.24877 0.00001 0.00119 0.00378 0.00497 2.25375 D8 -1.98980 0.00001 0.00104 0.00404 0.00509 -1.98472 D9 0.09823 0.00001 0.00129 0.00405 0.00534 0.10358 D10 0.68994 -0.00002 0.00114 0.00331 0.00445 0.69440 D11 2.73455 -0.00002 0.00099 0.00357 0.00457 2.73912 D12 -1.46060 -0.00001 0.00124 0.00358 0.00482 -1.45577 D13 0.12451 0.00001 -0.00015 -0.00301 -0.00316 0.12135 D14 2.27223 0.00001 -0.00021 -0.00301 -0.00322 2.26902 D15 -1.96674 0.00002 -0.00019 -0.00279 -0.00298 -1.96973 D16 1.67858 0.00000 -0.00016 -0.00294 -0.00310 1.67548 D17 -2.45687 0.00000 -0.00022 -0.00294 -0.00316 -2.46003 D18 -0.41267 0.00000 -0.00020 -0.00272 -0.00292 -0.41559 D19 -3.03810 0.00000 -0.00016 -0.00315 -0.00331 -3.04140 D20 -0.89037 -0.00001 -0.00022 -0.00315 -0.00336 -0.89373 D21 1.15384 0.00000 -0.00020 -0.00293 -0.00313 1.15071 D22 -1.43442 -0.00002 -0.00027 -0.00365 -0.00392 -1.43834 D23 0.71330 -0.00003 -0.00033 -0.00365 -0.00398 0.70933 D24 2.75751 -0.00002 -0.00031 -0.00344 -0.00374 2.75377 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.015646 0.001800 NO RMS Displacement 0.004481 0.001200 NO Predicted change in Energy=-4.799483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014680 1.047637 -0.014930 2 6 0 -1.459842 2.327738 0.551043 3 6 0 0.026219 0.265831 1.888001 4 6 0 1.308700 2.446689 0.566926 5 6 0 -0.057613 1.883722 -1.894646 6 8 0 -2.274129 3.107123 0.885339 7 8 0 2.048870 3.286326 0.926659 8 8 0 0.049528 -0.140146 2.988431 9 8 0 -0.085412 2.398912 -2.948242 10 15 0 -1.779891 -0.630232 -0.629692 11 15 0 1.891219 -0.415242 -0.747154 12 17 0 2.684986 -2.004685 0.610910 13 17 0 1.649625 -1.593091 -2.636997 14 17 0 3.807579 0.636086 -1.236374 15 17 0 -1.384902 -2.792642 -0.200354 16 17 0 -3.741823 -0.420033 0.430835 17 17 0 -2.517376 -0.774661 -2.735898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011835 0.000000 3 C 2.057678 2.871811 0.000000 4 C 2.011775 2.771142 2.854144 0.000000 5 C 2.057721 2.853908 4.114975 2.871077 0.000000 6 O 3.187017 1.175694 3.790761 3.657078 3.760049 7 O 3.186936 3.656643 3.760145 1.175692 3.790031 8 O 3.230345 3.782792 1.173161 3.760440 5.286962 9 O 3.230366 3.760201 5.286941 3.781830 1.173139 10 P 2.511801 3.200962 3.225484 4.520921 3.299442 11 P 2.511696 4.520936 3.299413 3.202621 3.224891 12 Cl 4.122686 5.996088 3.722263 4.659487 5.377673 13 Cl 4.076590 5.933404 5.154284 5.167318 3.943853 14 Cl 4.033729 5.813973 4.919095 3.574154 4.114564 15 Cl 4.081621 5.175761 3.963174 5.940942 5.147883 16 Cl 4.030428 3.573812 4.097790 5.808992 4.928341 17 Cl 4.121641 4.641900 5.378936 5.993713 3.718217 6 7 8 9 10 6 O 0.000000 7 O 4.326909 0.000000 8 O 4.512996 4.470904 0.000000 9 O 4.470837 4.511931 6.458259 0.000000 10 P 4.062932 5.693950 4.083844 4.174044 0.000000 11 P 5.694050 4.065478 4.173979 4.083052 3.679275 12 Cl 7.127321 5.338458 4.009333 6.303517 4.833564 13 Cl 7.063618 6.055390 6.026342 4.363864 4.088759 14 Cl 6.898903 3.846498 5.707405 4.603632 5.761202 15 Cl 6.064377 7.072114 4.388813 6.015961 2.239724 16 Cl 3.847275 6.893117 4.581919 5.721359 2.240107 17 Cl 5.314205 7.124363 6.305518 4.003886 2.236258 11 12 13 14 15 11 P 0.000000 12 Cl 2.236231 0.000000 13 Cl 2.239911 3.433698 0.000000 14 Cl 2.239880 3.412674 3.404077 0.000000 15 Cl 4.084604 4.224099 4.072408 6.308041 0.000000 16 Cl 5.754897 6.621738 6.313111 7.803105 3.403344 17 Cl 4.849742 6.307032 4.247764 6.651604 3.432743 16 17 16 Cl 0.000000 17 Cl 3.413683 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 -0.000314 1.041780 -0.000389 2 6 0 1.384316 2.499212 0.078174 3 6 0 0.097525 1.071350 -2.055527 4 6 0 -1.382417 2.501572 -0.078061 5 6 0 -0.098535 1.071279 2.054775 6 8 0 2.161476 3.379830 0.131000 7 8 0 -2.157511 3.384019 -0.130673 8 8 0 0.151480 1.130824 -3.225936 9 8 0 -0.152859 1.130721 3.225148 10 15 0 1.838620 -0.668959 0.028617 11 15 0 -1.840204 -0.667782 -0.029014 12 17 0 -2.466262 -1.625169 -1.950523 13 17 0 -1.611435 -2.483604 1.262364 14 17 0 -3.840813 0.026766 0.700528 15 17 0 1.603778 -2.501867 -1.236951 16 17 0 3.830115 0.021777 -0.729610 17 17 0 2.485258 -1.600683 1.955946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316560 0.1748285 0.1495746 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 996.6223942190 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) = -623.577071448 A.U. after 12 cycles Convg = 0.8997D-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 0.000040101 0.000107522 -0.000001225 2 6 -0.000065226 -0.000034484 0.000013145 3 6 -0.000010247 -0.000006843 0.000102242 4 6 0.000037502 -0.000000354 0.000041251 5 6 -0.000013927 0.000056093 -0.000065242 6 8 0.000067325 -0.000013397 -0.000013341 7 8 -0.000041617 -0.000032339 -0.000032185 8 8 0.000003743 0.000013396 -0.000079643 9 8 0.000005480 -0.000040761 0.000058733 10 15 -0.000066705 -0.000012611 0.000003948 11 15 0.000008110 -0.000040516 -0.000033117 12 17 -0.000009969 0.000004608 0.000001489 13 17 0.000023197 -0.000003538 0.000005941 14 17 -0.000019381 0.000003545 -0.000004628 15 17 0.000019921 0.000001040 0.000010854 16 17 0.000014463 -0.000009123 -0.000023155 17 17 0.000007230 0.000007762 0.000014933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107522 RMS 0.000037234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081435 RMS 0.000028179 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 3 4 5 6 7 8 9 10 11 DE= -4.85D-07 DEPred=-4.80D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.10D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00180 0.03768 0.04393 0.04412 Eigenvalues --- 0.04436 0.04444 0.04768 0.04829 0.05033 Eigenvalues --- 0.05492 0.07640 0.08050 0.08911 0.09010 Eigenvalues --- 0.09502 0.09951 0.10197 0.10242 0.11093 Eigenvalues --- 0.11232 0.11378 0.11466 0.11585 0.11779 Eigenvalues --- 0.12922 0.13731 0.14032 0.14133 0.14944 Eigenvalues --- 0.15468 0.15827 0.17534 0.19144 0.23703 Eigenvalues --- 0.25003 0.25007 0.25013 0.25682 0.27360 Eigenvalues --- 0.28193 1.07523 1.08077 1.08547 1.20451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.00789601D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91885 0.36588 -0.19486 -0.05976 -0.03012 Iteration 1 RMS(Cart)= 0.00280319 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80182 -0.00003 0.00009 -0.00014 -0.00005 3.80177 R2 3.88845 0.00002 0.00001 -0.00002 -0.00001 3.88844 R3 3.80170 -0.00002 0.00008 -0.00016 -0.00008 3.80162 R4 3.88853 0.00001 0.00004 -0.00007 -0.00003 3.88850 R5 4.74662 0.00002 -0.00021 0.00030 0.00009 4.74671 R6 4.74642 0.00003 -0.00026 0.00020 -0.00006 4.74636 R7 2.22174 -0.00006 0.00000 -0.00001 -0.00001 2.22173 R8 2.21695 -0.00008 0.00002 -0.00002 0.00001 2.21696 R9 2.22174 -0.00006 0.00001 0.00000 0.00001 2.22174 R10 2.21691 -0.00007 0.00002 0.00000 0.00002 2.21693 R11 4.23246 0.00000 -0.00005 0.00010 0.00005 4.23251 R12 4.23319 -0.00002 0.00005 -0.00014 -0.00010 4.23309 R13 4.22591 -0.00002 0.00002 -0.00022 -0.00020 4.22572 R14 4.22586 -0.00001 -0.00002 -0.00005 -0.00006 4.22580 R15 4.23282 -0.00001 0.00003 0.00001 0.00004 4.23286 R16 4.23276 -0.00001 0.00000 -0.00010 -0.00009 4.23267 A1 1.56666 -0.00002 0.00005 -0.00012 -0.00007 1.56659 A2 1.51945 0.00004 0.00003 0.00003 0.00007 1.51951 A3 1.55426 0.00000 -0.00006 0.00006 0.00000 1.55426 A4 1.55987 0.00001 0.00001 0.00015 0.00016 1.56002 A5 1.55447 -0.00001 0.00003 -0.00009 -0.00006 1.55441 A6 1.55731 -0.00001 0.00011 0.00014 0.00025 1.55756 A7 1.60403 0.00000 -0.00008 -0.00016 -0.00024 1.60379 A8 1.56616 0.00001 0.00001 0.00002 0.00004 1.56620 A9 1.56099 0.00000 -0.00002 -0.00010 -0.00011 1.56088 A10 1.60398 0.00001 -0.00015 -0.00008 -0.00022 1.60376 A11 1.55697 0.00001 0.00010 0.00021 0.00030 1.55728 A12 1.64372 -0.00005 -0.00003 -0.00009 -0.00013 1.64359 A13 2.06472 -0.00006 -0.00013 -0.00053 -0.00067 2.06405 A14 2.02300 0.00005 0.00017 0.00037 0.00054 2.02354 A15 2.10067 -0.00001 0.00010 -0.00015 -0.00005 2.10062 A16 1.72571 0.00001 -0.00002 0.00008 0.00006 1.72578 A17 1.74807 0.00004 -0.00004 0.00021 0.00017 1.74825 A18 1.73465 -0.00002 -0.00011 0.00012 0.00001 1.73466 A19 2.10165 -0.00003 0.00013 -0.00015 -0.00002 2.10163 A20 2.06053 0.00007 -0.00013 0.00023 0.00010 2.06062 A21 2.02585 -0.00003 0.00009 -0.00023 -0.00014 2.02571 A22 1.74865 -0.00002 -0.00002 0.00002 -0.00001 1.74864 A23 1.73409 0.00004 -0.00012 0.00015 0.00003 1.73411 A24 1.72624 -0.00002 0.00004 0.00003 0.00006 1.72630 A25 3.17819 0.00008 0.00048 0.00076 0.00124 3.17943 A26 3.16489 -0.00003 0.00030 -0.00056 -0.00025 3.16464 A27 3.17881 0.00001 0.00003 0.00025 0.00028 3.17909 A28 3.16708 -0.00002 -0.00030 0.00037 0.00008 3.16716 A29 3.14989 0.00001 -0.00016 0.00029 0.00013 3.15002 A30 3.10450 0.00001 -0.00010 0.00026 0.00016 3.10466 A31 3.15025 -0.00003 0.00008 -0.00055 -0.00047 3.14978 A32 3.17528 -0.00001 0.00008 -0.00019 -0.00011 3.17517 D1 -2.47555 0.00000 0.00104 0.00244 0.00347 -2.47208 D2 -0.43083 0.00001 0.00104 0.00243 0.00347 -0.42736 D3 1.65746 0.00002 0.00113 0.00283 0.00396 1.66142 D4 -0.90874 -0.00001 0.00108 0.00232 0.00340 -0.90534 D5 1.13598 -0.00001 0.00109 0.00231 0.00340 1.13938 D6 -3.05891 0.00000 0.00118 0.00270 0.00388 -3.05503 D7 2.25375 0.00000 0.00109 0.00237 0.00347 2.25721 D8 -1.98472 0.00001 0.00110 0.00236 0.00347 -1.98125 D9 0.10358 0.00001 0.00119 0.00276 0.00395 0.10753 D10 0.69440 -0.00001 0.00101 0.00217 0.00318 0.69758 D11 2.73912 0.00000 0.00102 0.00216 0.00318 2.74230 D12 -1.45577 0.00000 0.00111 0.00256 0.00366 -1.45211 D13 0.12135 -0.00001 -0.00011 -0.00137 -0.00147 0.11988 D14 2.26902 0.00000 -0.00015 -0.00126 -0.00141 2.26761 D15 -1.96973 0.00000 -0.00013 -0.00122 -0.00136 -1.97108 D16 1.67548 -0.00002 -0.00008 -0.00146 -0.00154 1.67395 D17 -2.46003 -0.00001 -0.00013 -0.00135 -0.00147 -2.46150 D18 -0.41559 -0.00001 -0.00011 -0.00131 -0.00142 -0.41701 D19 -3.04140 -0.00001 -0.00007 -0.00143 -0.00150 -3.04291 D20 -0.89373 0.00000 -0.00012 -0.00132 -0.00144 -0.89517 D21 1.15071 0.00000 -0.00010 -0.00129 -0.00139 1.14932 D22 -1.43834 0.00000 -0.00021 -0.00149 -0.00170 -1.44005 D23 0.70933 0.00001 -0.00026 -0.00138 -0.00164 0.70769 D24 2.75377 0.00001 -0.00023 -0.00135 -0.00159 2.75218 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010817 0.001800 NO RMS Displacement 0.002803 0.001200 NO Predicted change in Energy=-2.076827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014819 1.047592 -0.014677 2 6 0 -1.459745 2.327415 0.552436 3 6 0 0.026736 0.265026 1.887923 4 6 0 1.308859 2.446232 0.567345 5 6 0 -0.058465 1.884552 -1.893973 6 8 0 -2.272849 3.107627 0.887659 7 8 0 2.048964 3.286007 0.926908 8 8 0 0.050568 -0.141666 2.988082 9 8 0 -0.086800 2.400217 -2.947331 10 15 0 -1.780037 -0.630063 -0.630200 11 15 0 1.890877 -0.415163 -0.747571 12 17 0 2.686605 -2.003076 0.611077 13 17 0 1.648057 -1.594745 -2.636198 14 17 0 3.806218 0.636718 -1.239365 15 17 0 -1.386300 -2.791664 -0.195532 16 17 0 -3.744457 -0.417400 0.425111 17 17 0 -2.512356 -0.778274 -2.737835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011809 0.000000 3 C 2.057675 2.871689 0.000000 4 C 2.011733 2.771192 2.854020 0.000000 5 C 2.057707 2.853879 4.114956 2.871088 0.000000 6 O 3.186951 1.175689 3.790646 3.656320 3.759905 7 O 3.186893 3.656523 3.760224 1.175697 3.789816 8 O 3.230352 3.782826 1.173165 3.760383 5.286956 9 O 3.230361 3.760139 5.286929 3.781921 1.173148 10 P 2.511850 3.201233 3.225920 4.520950 3.299125 11 P 2.511664 4.520886 3.299016 3.202394 3.225346 12 Cl 4.122600 5.995733 3.721495 4.657944 5.378135 13 Cl 4.076698 5.933730 5.153165 5.167905 3.945709 14 Cl 4.033485 5.813722 4.919611 3.574262 4.113560 15 Cl 4.080876 5.173956 3.959900 5.939816 5.149256 16 Cl 4.031106 3.573532 4.102124 5.810045 4.925817 17 Cl 4.121537 4.645340 5.378950 5.993608 3.718108 6 7 8 9 10 6 O 0.000000 7 O 4.325670 0.000000 8 O 4.513086 4.471126 0.000000 9 O 4.470614 4.511745 6.458263 0.000000 10 P 4.064122 5.693983 4.084313 4.173577 0.000000 11 P 5.693912 4.065406 4.173325 4.083689 3.679072 12 Cl 7.126849 5.336735 4.007954 6.304208 4.834959 13 Cl 7.064232 6.056253 6.024611 4.366492 4.087355 14 Cl 6.898165 3.847001 5.708073 4.602463 5.760387 15 Cl 6.063077 7.070997 4.384345 6.018033 2.239750 16 Cl 3.847779 6.894255 4.587708 5.717586 2.240056 17 Cl 5.319944 7.124210 6.305551 4.003750 2.236154 11 12 13 14 15 11 P 0.000000 12 Cl 2.236197 0.000000 13 Cl 2.239931 3.433674 0.000000 14 Cl 2.239831 3.412650 3.404149 0.000000 15 Cl 4.085632 4.226233 4.073915 6.309170 0.000000 16 Cl 5.756055 6.626274 6.311653 7.803482 3.403414 17 Cl 4.845767 6.304328 4.240989 6.646201 3.432936 16 17 16 Cl 0.000000 17 Cl 3.413580 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 -0.000314 1.041893 -0.000440 2 6 0 1.383994 2.499637 0.077353 3 6 0 0.096690 1.071387 -2.055615 4 6 0 -1.382853 2.501234 -0.077759 5 6 0 -0.097654 1.071612 2.054749 6 8 0 2.159871 3.381400 0.129820 7 8 0 -2.158004 3.383675 -0.129748 8 8 0 0.150030 1.130520 -3.226074 9 8 0 -0.151349 1.131163 3.225154 10 15 0 1.838774 -0.668752 0.028520 11 15 0 -1.839851 -0.668007 -0.028838 12 17 0 -2.468025 -1.623192 -1.950711 13 17 0 -1.609354 -2.485347 1.260128 14 17 0 -3.839601 0.025578 0.703816 15 17 0 1.605451 -2.498319 -1.242199 16 17 0 3.832193 0.022801 -0.723734 17 17 0 2.480743 -1.605369 1.954917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316378 0.1748525 0.1495857 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 996.6330707957 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) = -623.577071637 A.U. after 11 cycles Convg = 0.9298D-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 0.000006240 0.000043172 0.000021054 2 6 0.000017273 0.000051283 0.000023157 3 6 -0.000009845 -0.000037864 0.000101150 4 6 0.000011690 0.000046724 0.000022035 5 6 -0.000006430 0.000054521 -0.000080249 6 8 0.000015123 -0.000048996 -0.000016514 7 8 -0.000028402 -0.000049565 -0.000021450 8 8 -0.000001979 0.000029991 -0.000083519 9 8 0.000007645 -0.000042405 0.000070015 10 15 -0.000039921 -0.000013462 0.000024436 11 15 -0.000002598 -0.000031818 -0.000048118 12 17 -0.000010287 0.000001694 0.000002047 13 17 0.000030830 -0.000004132 0.000011268 14 17 -0.000005642 0.000006016 -0.000009594 15 17 0.000012898 0.000000879 0.000003543 16 17 0.000009384 -0.000007069 -0.000020120 17 17 -0.000005981 0.000001029 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101150 RMS 0.000033992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090847 RMS 0.000026204 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 3 4 5 6 7 8 9 10 11 12 DE= -1.89D-07 DEPred=-2.08D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.35D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00183 0.03777 0.04397 0.04417 Eigenvalues --- 0.04439 0.04497 0.04720 0.04915 0.05459 Eigenvalues --- 0.06311 0.08039 0.08615 0.08799 0.09440 Eigenvalues --- 0.09628 0.09922 0.10164 0.10546 0.11083 Eigenvalues --- 0.11312 0.11375 0.11519 0.11646 0.11765 Eigenvalues --- 0.13081 0.13731 0.14114 0.14199 0.14983 Eigenvalues --- 0.15385 0.15722 0.17559 0.18837 0.23306 Eigenvalues --- 0.25004 0.25007 0.25062 0.26262 0.27209 Eigenvalues --- 0.29843 1.07557 1.08128 1.08548 1.21989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.15655305D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06898 0.04489 -0.15030 0.03655 -0.00012 Iteration 1 RMS(Cart)= 0.00215233 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80177 -0.00002 0.00002 -0.00010 -0.00008 3.80169 R2 3.88844 0.00002 -0.00002 0.00010 0.00008 3.88852 R3 3.80162 -0.00001 0.00000 -0.00008 -0.00009 3.80154 R4 3.88850 0.00001 -0.00002 0.00007 0.00005 3.88856 R5 4.74671 0.00003 0.00000 0.00026 0.00026 4.74697 R6 4.74636 0.00004 -0.00007 0.00029 0.00022 4.74658 R7 2.22173 -0.00005 0.00000 -0.00002 -0.00002 2.22171 R8 2.21696 -0.00009 0.00001 -0.00004 -0.00003 2.21693 R9 2.22174 -0.00006 0.00001 -0.00002 -0.00001 2.22173 R10 2.21693 -0.00008 0.00001 -0.00003 -0.00002 2.21691 R11 4.23251 0.00000 0.00001 0.00003 0.00004 4.23255 R12 4.23309 -0.00002 0.00001 -0.00018 -0.00016 4.23293 R13 4.22572 0.00000 -0.00002 -0.00008 -0.00011 4.22561 R14 4.22580 0.00000 0.00000 -0.00007 -0.00007 4.22573 R15 4.23286 -0.00001 0.00002 -0.00005 -0.00004 4.23282 R16 4.23267 0.00000 0.00000 -0.00005 -0.00005 4.23262 A1 1.56659 -0.00001 -0.00001 -0.00004 -0.00005 1.56654 A2 1.51951 -0.00002 -0.00003 0.00001 -0.00002 1.51949 A3 1.55426 0.00000 0.00000 0.00000 0.00001 1.55427 A4 1.56002 0.00003 0.00003 0.00017 0.00020 1.56022 A5 1.55441 0.00000 -0.00001 0.00001 0.00000 1.55441 A6 1.55756 -0.00002 0.00009 0.00000 0.00009 1.55765 A7 1.60379 0.00001 -0.00007 -0.00005 -0.00012 1.60367 A8 1.56620 0.00000 -0.00001 0.00003 0.00002 1.56622 A9 1.56088 0.00000 -0.00003 -0.00007 -0.00010 1.56078 A10 1.60376 0.00001 -0.00007 -0.00004 -0.00011 1.60365 A11 1.55728 -0.00001 0.00007 0.00009 0.00016 1.55744 A12 1.64359 -0.00001 0.00002 -0.00011 -0.00009 1.64351 A13 2.06405 -0.00004 -0.00007 -0.00050 -0.00057 2.06348 A14 2.02354 0.00004 0.00009 0.00039 0.00048 2.02402 A15 2.10062 0.00001 -0.00004 -0.00001 -0.00005 2.10056 A16 1.72578 0.00000 -0.00001 0.00008 0.00008 1.72585 A17 1.74825 0.00002 0.00003 0.00012 0.00015 1.74839 A18 1.73466 -0.00003 0.00001 -0.00004 -0.00003 1.73464 A19 2.10163 -0.00004 0.00000 -0.00016 -0.00016 2.10147 A20 2.06062 0.00009 0.00001 0.00036 0.00036 2.06099 A21 2.02571 -0.00002 -0.00002 -0.00019 -0.00021 2.02550 A22 1.74864 -0.00003 -0.00001 -0.00005 -0.00005 1.74859 A23 1.73411 0.00003 0.00000 0.00008 0.00008 1.73420 A24 1.72630 -0.00004 0.00003 -0.00005 -0.00003 1.72627 A25 3.17943 -0.00006 -0.00009 -0.00033 -0.00043 3.17900 A26 3.16464 0.00000 -0.00009 0.00040 0.00032 3.16496 A27 3.17909 -0.00003 -0.00004 -0.00006 -0.00011 3.17898 A28 3.16716 -0.00002 0.00014 -0.00046 -0.00032 3.16683 A29 3.15002 0.00000 0.00003 -0.00018 -0.00015 3.14987 A30 3.10466 0.00000 0.00002 -0.00002 0.00000 3.10466 A31 3.14978 0.00000 -0.00005 -0.00003 -0.00008 3.14970 A32 3.17517 0.00000 -0.00001 0.00000 -0.00001 3.17516 D1 -2.47208 0.00000 0.00073 0.00180 0.00253 -2.46954 D2 -0.42736 0.00001 0.00074 0.00185 0.00258 -0.42477 D3 1.66142 0.00001 0.00081 0.00215 0.00296 1.66438 D4 -0.90534 -0.00001 0.00072 0.00176 0.00248 -0.90286 D5 1.13938 0.00000 0.00073 0.00181 0.00253 1.14191 D6 -3.05503 0.00000 0.00079 0.00211 0.00290 -3.05213 D7 2.25721 -0.00001 0.00073 0.00179 0.00252 2.25973 D8 -1.98125 0.00000 0.00073 0.00184 0.00257 -1.97868 D9 0.10753 0.00000 0.00080 0.00214 0.00294 0.11047 D10 0.69758 0.00000 0.00066 0.00171 0.00237 0.69994 D11 2.74230 0.00001 0.00067 0.00175 0.00242 2.74472 D12 -1.45211 0.00001 0.00073 0.00206 0.00279 -1.44932 D13 0.11988 -0.00001 -0.00037 -0.00121 -0.00158 0.11830 D14 2.26761 -0.00001 -0.00038 -0.00106 -0.00144 2.26617 D15 -1.97108 0.00000 -0.00035 -0.00100 -0.00136 -1.97244 D16 1.67395 -0.00001 -0.00038 -0.00120 -0.00158 1.67237 D17 -2.46150 0.00000 -0.00038 -0.00106 -0.00144 -2.46294 D18 -0.41701 0.00000 -0.00036 -0.00100 -0.00136 -0.41837 D19 -3.04291 -0.00001 -0.00039 -0.00117 -0.00156 -3.04447 D20 -0.89517 0.00000 -0.00040 -0.00102 -0.00142 -0.89659 D21 1.14932 0.00000 -0.00037 -0.00096 -0.00134 1.14798 D22 -1.44005 0.00001 -0.00046 -0.00120 -0.00166 -1.44170 D23 0.70769 0.00001 -0.00046 -0.00106 -0.00152 0.70617 D24 2.75218 0.00001 -0.00044 -0.00100 -0.00143 2.75075 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-1.023430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014897 1.047645 -0.014463 2 6 0 -1.459429 2.327419 0.553610 3 6 0 0.027054 0.264336 1.887869 4 6 0 1.309103 2.445848 0.567718 5 6 0 -0.059026 1.885358 -1.893443 6 8 0 -2.272666 3.107229 0.889411 7 8 0 2.049512 3.285340 0.927293 8 8 0 0.050828 -0.142551 2.987938 9 8 0 -0.087345 2.401211 -2.946698 10 15 0 -1.780297 -0.629827 -0.630520 11 15 0 1.890662 -0.415115 -0.748108 12 17 0 2.688179 -2.001394 0.611339 13 17 0 1.647137 -1.596568 -2.635453 14 17 0 3.804994 0.637403 -1.242346 15 17 0 -1.387393 -2.790813 -0.191959 16 17 0 -3.746524 -0.415397 0.420880 17 17 0 -2.508839 -0.780791 -2.739209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011765 0.000000 3 C 2.057717 2.871618 0.000000 4 C 2.011686 2.771099 2.854022 0.000000 5 C 2.057735 2.853877 4.115026 2.871104 0.000000 6 O 3.186910 1.175679 3.790470 3.656497 3.759980 7 O 3.186843 3.656490 3.760254 1.175690 3.789780 8 O 3.230372 3.782537 1.173148 3.760390 5.287000 9 O 3.230385 3.760347 5.286999 3.781954 1.173138 10 P 2.511987 3.201628 3.226194 4.521056 3.299077 11 P 2.511783 4.520958 3.298948 3.202299 3.225717 12 Cl 4.122486 5.995382 3.720840 4.656364 5.378467 13 Cl 4.077230 5.934521 5.152482 5.168723 3.947832 14 Cl 4.033307 5.813412 4.920392 3.574393 4.112416 15 Cl 4.080320 5.172752 3.957307 5.938924 5.150357 16 Cl 4.031756 3.573719 4.105360 5.810994 4.924146 17 Cl 4.121549 4.648106 5.378930 5.993634 3.718233 6 7 8 9 10 6 O 0.000000 7 O 4.326012 0.000000 8 O 4.512594 4.471178 0.000000 9 O 4.470998 4.511723 6.458307 0.000000 10 P 4.064259 5.694098 4.084569 4.173483 0.000000 11 P 5.694003 4.065165 4.173406 4.083870 3.679113 12 Cl 7.126383 5.334537 4.007387 6.304450 4.836393 13 Cl 7.065070 6.057069 6.023695 4.368928 4.086765 14 Cl 6.897998 3.847158 5.709413 4.600667 5.759834 15 Cl 6.061350 7.069984 4.381041 6.019620 2.239770 16 Cl 3.847165 6.895357 4.591744 5.715195 2.239971 17 Cl 5.323473 7.124270 6.305511 4.003976 2.236097 11 12 13 14 15 11 P 0.000000 12 Cl 2.236160 0.000000 13 Cl 2.239912 3.433556 0.000000 14 Cl 2.239807 3.412723 3.404074 0.000000 15 Cl 4.086427 4.228328 4.074955 6.310060 0.000000 16 Cl 5.757117 6.630013 6.310936 7.803854 3.403479 17 Cl 4.842913 6.302780 4.236554 6.642015 3.433120 16 17 16 Cl 0.000000 17 Cl 3.413435 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 -0.000247 1.042047 -0.000329 2 6 0 1.383727 2.500060 0.077204 3 6 0 0.096434 1.071641 -2.055561 4 6 0 -1.383057 2.501081 -0.077368 5 6 0 -0.097175 1.071695 2.054908 6 8 0 2.159796 3.381658 0.129394 7 8 0 -2.158485 3.383283 -0.129123 8 8 0 0.149861 1.131077 -3.225983 9 8 0 -0.150913 1.130943 3.225316 10 15 0 1.838971 -0.668662 0.028483 11 15 0 -1.839695 -0.668121 -0.028817 12 17 0 -2.469696 -1.620712 -1.951337 13 17 0 -1.608355 -2.487215 1.257491 14 17 0 -3.838601 0.024819 0.706670 15 17 0 1.606626 -2.495533 -1.246323 16 17 0 3.833916 0.023358 -0.719029 17 17 0 2.477261 -1.609233 1.954111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316317 0.1748564 0.1495870 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 996.6299009365 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= 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) 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) = -623.577071770 A.U. after 11 cycles Convg = 0.6805D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 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 0.000006913 0.000044706 0.000020978 2 6 -0.000000274 0.000004059 0.000016644 3 6 -0.000028191 -0.000012018 0.000065672 4 6 0.000013355 0.000029877 0.000007514 5 6 0.000019694 0.000021346 -0.000054881 6 8 0.000012650 -0.000015943 -0.000008246 7 8 -0.000017846 -0.000030174 -0.000009974 8 8 0.000006932 0.000013532 -0.000058144 9 8 -0.000004697 -0.000022720 0.000051848 10 15 -0.000006909 -0.000002095 0.000034639 11 15 -0.000021673 -0.000019453 -0.000048732 12 17 -0.000005101 -0.000002641 0.000006125 13 17 0.000029411 -0.000005630 0.000007780 14 17 0.000000241 0.000007228 -0.000008799 15 17 0.000006611 -0.000000958 -0.000001451 16 17 0.000001508 -0.000004976 -0.000012849 17 17 -0.000012626 -0.000004141 -0.000008125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065672 RMS 0.000023338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087031 RMS 0.000019912 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 3 4 5 6 7 8 9 10 11 12 13 DE= -1.33D-07 DEPred=-1.02D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00183 0.03728 0.04387 0.04418 Eigenvalues --- 0.04436 0.04530 0.04878 0.04920 0.05452 Eigenvalues --- 0.07190 0.07988 0.08162 0.08853 0.09432 Eigenvalues --- 0.09822 0.09902 0.10285 0.10503 0.11128 Eigenvalues --- 0.11322 0.11390 0.11542 0.11619 0.11756 Eigenvalues --- 0.13196 0.13726 0.14183 0.14555 0.15013 Eigenvalues --- 0.15324 0.15590 0.17227 0.18254 0.21932 Eigenvalues --- 0.24969 0.25005 0.25007 0.26136 0.27012 Eigenvalues --- 0.28757 1.07583 1.08242 1.08558 1.13295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.28797773D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59198 -0.40258 -0.20963 -0.06798 0.08822 Iteration 1 RMS(Cart)= 0.00236816 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80169 -0.00001 -0.00009 -0.00004 -0.00014 3.80155 R2 3.88852 0.00001 0.00007 0.00002 0.00009 3.88861 R3 3.80154 0.00000 -0.00008 -0.00001 -0.00009 3.80145 R4 3.88856 0.00000 0.00004 0.00000 0.00004 3.88859 R5 4.74697 0.00001 0.00019 0.00018 0.00037 4.74734 R6 4.74658 0.00003 0.00019 0.00024 0.00043 4.74702 R7 2.22171 -0.00002 -0.00002 0.00000 -0.00002 2.22169 R8 2.21693 -0.00006 -0.00003 -0.00002 -0.00006 2.21687 R9 2.22173 -0.00004 -0.00002 0.00000 -0.00002 2.22171 R10 2.21691 -0.00006 -0.00002 -0.00002 -0.00004 2.21687 R11 4.23255 0.00000 0.00003 0.00002 0.00005 4.23260 R12 4.23293 -0.00001 -0.00014 -0.00004 -0.00018 4.23275 R13 4.22561 0.00001 -0.00010 0.00013 0.00003 4.22564 R14 4.22573 0.00000 -0.00006 0.00005 -0.00001 4.22572 R15 4.23282 -0.00001 -0.00004 -0.00003 -0.00007 4.23275 R16 4.23262 0.00001 -0.00006 0.00007 0.00002 4.23264 A1 1.56654 -0.00001 -0.00005 -0.00009 -0.00014 1.56640 A2 1.51949 0.00000 0.00000 0.00003 0.00003 1.51952 A3 1.55427 0.00001 0.00001 0.00008 0.00010 1.55436 A4 1.56022 0.00001 0.00015 0.00005 0.00020 1.56042 A5 1.55441 0.00001 -0.00003 0.00008 0.00005 1.55446 A6 1.55765 -0.00002 0.00004 -0.00007 -0.00003 1.55762 A7 1.60367 0.00002 -0.00008 0.00004 -0.00004 1.60364 A8 1.56622 0.00000 0.00004 -0.00004 0.00000 1.56622 A9 1.56078 0.00000 -0.00005 -0.00007 -0.00012 1.56066 A10 1.60365 0.00002 -0.00005 0.00003 -0.00002 1.60363 A11 1.55744 -0.00001 0.00012 -0.00003 0.00009 1.55752 A12 1.64351 -0.00001 -0.00010 -0.00001 -0.00011 1.64339 A13 2.06348 -0.00002 -0.00050 -0.00003 -0.00053 2.06295 A14 2.02402 0.00003 0.00038 0.00018 0.00056 2.02457 A15 2.10056 0.00002 0.00002 -0.00013 -0.00011 2.10045 A16 1.72585 0.00000 0.00008 0.00001 0.00009 1.72595 A17 1.74839 0.00000 0.00011 0.00001 0.00012 1.74852 A18 1.73464 -0.00003 -0.00004 -0.00003 -0.00007 1.73456 A19 2.10147 -0.00004 -0.00009 -0.00027 -0.00036 2.10111 A20 2.06099 0.00009 0.00022 0.00061 0.00083 2.06182 A21 2.02550 -0.00002 -0.00013 -0.00027 -0.00040 2.02510 A22 1.74859 -0.00003 -0.00003 -0.00008 -0.00011 1.74848 A23 1.73420 0.00003 0.00005 0.00009 0.00014 1.73433 A24 1.72627 -0.00004 -0.00003 -0.00011 -0.00013 1.72614 A25 3.17900 -0.00001 -0.00006 0.00001 -0.00005 3.17895 A26 3.16496 -0.00002 0.00005 -0.00028 -0.00023 3.16473 A27 3.17898 -0.00001 -0.00019 0.00012 -0.00007 3.17891 A28 3.16683 0.00001 -0.00013 0.00031 0.00018 3.16701 A29 3.14987 0.00000 -0.00001 -0.00006 -0.00006 3.14981 A30 3.10466 0.00000 0.00009 -0.00009 0.00000 3.10466 A31 3.14970 0.00001 -0.00019 0.00030 0.00011 3.14981 A32 3.17516 0.00000 -0.00008 0.00007 -0.00001 3.17515 D1 -2.46954 0.00000 0.00187 0.00045 0.00232 -2.46722 D2 -0.42477 0.00001 0.00189 0.00059 0.00248 -0.42229 D3 1.66438 0.00001 0.00221 0.00060 0.00280 1.66718 D4 -0.90286 -0.00001 0.00182 0.00036 0.00218 -0.90069 D5 1.14191 -0.00001 0.00184 0.00050 0.00234 1.14425 D6 -3.05213 -0.00001 0.00215 0.00051 0.00266 -3.04947 D7 2.25973 -0.00001 0.00185 0.00037 0.00222 2.26195 D8 -1.97868 0.00000 0.00187 0.00051 0.00238 -1.97630 D9 0.11047 0.00000 0.00219 0.00051 0.00270 0.11317 D10 0.69994 0.00000 0.00174 0.00040 0.00214 0.70208 D11 2.74472 0.00001 0.00176 0.00054 0.00230 2.74702 D12 -1.44932 0.00001 0.00208 0.00054 0.00262 -1.44670 D13 0.11830 -0.00001 -0.00093 -0.00153 -0.00247 0.11583 D14 2.26617 -0.00001 -0.00084 -0.00128 -0.00213 2.26405 D15 -1.97244 0.00000 -0.00081 -0.00116 -0.00197 -1.97440 D16 1.67237 -0.00001 -0.00097 -0.00146 -0.00242 1.66995 D17 -2.46294 0.00000 -0.00087 -0.00121 -0.00208 -2.46502 D18 -0.41837 0.00000 -0.00084 -0.00108 -0.00192 -0.42029 D19 -3.04447 -0.00001 -0.00093 -0.00150 -0.00242 -3.04689 D20 -0.89659 0.00000 -0.00083 -0.00124 -0.00208 -0.89867 D21 1.14798 0.00000 -0.00080 -0.00112 -0.00192 1.14607 D22 -1.44170 0.00001 -0.00096 -0.00147 -0.00243 -1.44414 D23 0.70617 0.00001 -0.00087 -0.00122 -0.00209 0.70408 D24 2.75075 0.00002 -0.00083 -0.00110 -0.00193 2.74882 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007925 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-9.934792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.015032 1.047736 -0.014283 2 6 0 -1.459125 2.327451 0.554785 3 6 0 0.027027 0.263611 1.887762 4 6 0 1.309396 2.445359 0.568155 5 6 0 -0.059400 1.886236 -1.892928 6 8 0 -2.272164 3.107179 0.891223 7 8 0 2.050143 3.284438 0.927961 8 8 0 0.051081 -0.143884 2.987568 9 8 0 -0.088012 2.402627 -2.945886 10 15 0 -1.780689 -0.629559 -0.630890 11 15 0 1.890400 -0.415173 -0.748745 12 17 0 2.690353 -1.998778 0.612382 13 17 0 1.646629 -1.599727 -2.634071 14 17 0 3.803307 0.638387 -1.246317 15 17 0 -1.388542 -2.790010 -0.188888 16 17 0 -3.748680 -0.413616 0.416686 17 17 0 -2.505636 -0.782943 -2.740657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011694 0.000000 3 C 2.057765 2.871395 0.000000 4 C 2.011639 2.771062 2.854094 0.000000 5 C 2.057756 2.853980 4.115094 2.871088 0.000000 6 O 3.186830 1.175669 3.790151 3.656494 3.760122 7 O 3.186787 3.656507 3.760267 1.175679 3.789796 8 O 3.230393 3.782414 1.173118 3.760465 5.287045 9 O 3.230380 3.760359 5.287038 3.781938 1.173115 10 P 2.512183 3.202052 3.226329 4.521222 3.299212 11 P 2.512013 4.521116 3.299102 3.202254 3.226044 12 Cl 4.122264 5.994809 3.719987 4.653961 5.378759 13 Cl 4.078415 5.936096 5.151903 5.170174 3.951173 14 Cl 4.033012 5.812924 4.921706 3.574500 4.110442 15 Cl 4.079866 5.171695 3.954859 5.938103 5.151470 16 Cl 4.032544 3.574155 4.108365 5.812126 4.922847 17 Cl 4.121603 4.650772 5.378841 5.993717 3.718499 6 7 8 9 10 6 O 0.000000 7 O 4.326097 0.000000 8 O 4.512377 4.471199 0.000000 9 O 4.471054 4.511761 6.458324 0.000000 10 P 4.064675 5.694266 4.084667 4.173549 0.000000 11 P 5.694154 4.064970 4.173335 4.084304 3.679231 12 Cl 7.125666 5.331212 4.005982 6.304994 4.838461 13 Cl 7.066795 6.058544 6.022298 4.373219 4.086620 14 Cl 6.897489 3.847421 5.711123 4.598199 5.759119 15 Cl 6.060054 7.069004 4.377713 6.021287 2.239797 16 Cl 3.847243 6.896619 4.595691 5.713021 2.239874 17 Cl 5.327111 7.124428 6.305376 4.004358 2.236111 11 12 13 14 15 11 P 0.000000 12 Cl 2.236157 0.000000 13 Cl 2.239876 3.433374 0.000000 14 Cl 2.239817 3.412927 3.403862 0.000000 15 Cl 4.087144 4.231485 4.075286 6.310892 0.000000 16 Cl 5.758251 6.634168 6.310573 7.804153 3.403559 17 Cl 4.840258 6.302335 4.233179 6.637469 3.433328 16 17 16 Cl 0.000000 17 Cl 3.413265 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 -0.000123 1.042225 -0.000230 2 6 0 1.383494 2.500501 0.076881 3 6 0 0.096441 1.071765 -2.055515 4 6 0 -1.383284 2.500869 -0.077149 5 6 0 -0.096798 1.071926 2.055039 6 8 0 2.159419 3.382230 0.128774 7 8 0 -2.158995 3.382805 -0.128934 8 8 0 0.149589 1.130990 -3.225931 9 8 0 -0.150236 1.131334 3.225429 10 15 0 1.839280 -0.668576 0.028452 11 15 0 -1.839508 -0.668349 -0.028651 12 17 0 -2.472095 -1.617147 -1.952193 13 17 0 -1.607635 -2.489995 1.253879 14 17 0 -3.837184 0.024039 0.710721 15 17 0 1.607749 -2.493056 -1.249968 16 17 0 3.835705 0.023652 -0.714611 17 17 0 2.474120 -1.612716 1.953490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316163 0.1748533 0.1495800 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 996.6157374546 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) = -623.577071894 A.U. after 11 cycles Convg = 0.7886D-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 -0.000009450 -0.000004862 0.000008105 2 6 0.000011042 -0.000006828 0.000003807 3 6 -0.000005574 0.000003100 -0.000002641 4 6 0.000001974 0.000005619 0.000004881 5 6 0.000014722 0.000001326 0.000000712 6 8 -0.000007432 0.000003566 0.000000864 7 8 0.000000259 -0.000003686 -0.000002615 8 8 -0.000003150 0.000001059 -0.000004681 9 8 -0.000002113 -0.000004023 0.000004797 10 15 0.000025295 0.000013168 0.000026414 11 15 -0.000028758 -0.000000018 -0.000030907 12 17 -0.000000674 -0.000003055 0.000004965 13 17 0.000016578 -0.000002366 0.000006004 14 17 0.000004221 0.000006156 -0.000005363 15 17 0.000000849 0.000000604 -0.000004673 16 17 -0.000004631 -0.000000937 -0.000002238 17 17 -0.000013155 -0.000008823 -0.000007429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030907 RMS 0.000009840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049316 RMS 0.000010683 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.25D-07 DEPred=-9.93D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.14D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00172 0.03682 0.04196 0.04408 Eigenvalues --- 0.04431 0.04445 0.04906 0.04988 0.05426 Eigenvalues --- 0.07234 0.07652 0.08088 0.09154 0.09471 Eigenvalues --- 0.09929 0.10137 0.10321 0.10436 0.11156 Eigenvalues --- 0.11278 0.11431 0.11563 0.11597 0.11797 Eigenvalues --- 0.12974 0.13700 0.13790 0.14230 0.15027 Eigenvalues --- 0.15545 0.15606 0.16812 0.18126 0.20305 Eigenvalues --- 0.24454 0.25005 0.25015 0.26091 0.26391 Eigenvalues --- 0.28770 1.07503 1.08120 1.08545 1.15326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.01612628D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44939 -0.47364 -0.15607 0.08820 0.09212 Iteration 1 RMS(Cart)= 0.00074848 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80155 0.00000 -0.00008 0.00000 -0.00008 3.80147 R2 3.88861 -0.00001 0.00006 -0.00009 -0.00003 3.88859 R3 3.80145 0.00000 -0.00003 0.00002 -0.00001 3.80144 R4 3.88859 -0.00001 0.00004 -0.00006 -0.00002 3.88857 R5 4.74734 -0.00001 0.00016 -0.00017 -0.00001 4.74733 R6 4.74702 0.00000 0.00027 -0.00010 0.00017 4.74719 R7 2.22169 0.00001 -0.00001 0.00002 0.00001 2.22170 R8 2.21687 0.00000 -0.00004 0.00002 -0.00002 2.21685 R9 2.22171 0.00000 -0.00002 0.00001 -0.00001 2.22170 R10 2.21687 -0.00001 -0.00003 0.00002 -0.00002 2.21685 R11 4.23260 0.00000 0.00001 -0.00001 0.00000 4.23260 R12 4.23275 0.00000 -0.00009 0.00004 -0.00004 4.23271 R13 4.22564 0.00001 0.00006 0.00007 0.00012 4.22576 R14 4.22572 0.00001 0.00001 0.00004 0.00005 4.22578 R15 4.23275 -0.00001 -0.00005 -0.00004 -0.00010 4.23266 R16 4.23264 0.00001 0.00002 0.00006 0.00008 4.23272 A1 1.56640 -0.00001 -0.00005 -0.00005 -0.00009 1.56631 A2 1.51952 0.00000 0.00003 0.00001 0.00004 1.51956 A3 1.55436 0.00001 0.00004 0.00004 0.00008 1.55444 A4 1.56042 0.00000 0.00004 0.00002 0.00006 1.56049 A5 1.55446 0.00000 0.00003 -0.00004 -0.00001 1.55445 A6 1.55762 -0.00002 -0.00013 -0.00004 -0.00018 1.55744 A7 1.60364 0.00001 0.00008 0.00005 0.00013 1.60377 A8 1.56622 0.00000 0.00001 0.00000 0.00001 1.56623 A9 1.56066 0.00000 -0.00001 -0.00005 -0.00006 1.56060 A10 1.60363 0.00002 0.00009 0.00009 0.00018 1.60381 A11 1.55752 -0.00001 -0.00007 -0.00004 -0.00011 1.55741 A12 1.64339 0.00000 -0.00006 0.00002 -0.00003 1.64336 A13 2.06295 0.00000 -0.00010 -0.00001 -0.00011 2.06283 A14 2.02457 0.00000 0.00010 0.00004 0.00014 2.02471 A15 2.10045 0.00003 0.00001 0.00003 0.00004 2.10049 A16 1.72595 0.00000 0.00004 0.00000 0.00004 1.72599 A17 1.74852 -0.00002 0.00000 -0.00004 -0.00004 1.74848 A18 1.73456 -0.00002 -0.00005 -0.00003 -0.00009 1.73448 A19 2.10111 -0.00002 -0.00015 -0.00010 -0.00026 2.10085 A20 2.06182 0.00005 0.00034 0.00025 0.00060 2.06242 A21 2.02510 -0.00001 -0.00013 -0.00012 -0.00026 2.02485 A22 1.74848 -0.00002 -0.00004 -0.00003 -0.00007 1.74842 A23 1.73433 0.00001 0.00005 0.00003 0.00008 1.73441 A24 1.72614 -0.00002 -0.00009 -0.00003 -0.00013 1.72602 A25 3.17895 -0.00001 -0.00012 -0.00001 -0.00013 3.17882 A26 3.16473 0.00001 -0.00004 0.00016 0.00012 3.16485 A27 3.17891 -0.00001 -0.00009 0.00004 -0.00005 3.17886 A28 3.16701 0.00000 -0.00001 -0.00007 -0.00009 3.16692 A29 3.14981 0.00000 -0.00005 0.00010 0.00006 3.14987 A30 3.10466 0.00000 -0.00002 0.00019 0.00018 3.10484 A31 3.14981 0.00000 0.00013 -0.00020 -0.00007 3.14974 A32 3.17515 0.00000 0.00000 -0.00011 -0.00011 3.17504 D1 -2.46722 0.00000 -0.00010 0.00013 0.00003 -2.46720 D2 -0.42229 0.00000 -0.00004 0.00016 0.00012 -0.42217 D3 1.66718 0.00000 -0.00002 0.00018 0.00016 1.66734 D4 -0.90069 -0.00001 -0.00015 0.00008 -0.00007 -0.90075 D5 1.14425 0.00000 -0.00009 0.00011 0.00002 1.14427 D6 -3.04947 -0.00001 -0.00006 0.00013 0.00007 -3.04940 D7 2.26195 -0.00001 -0.00015 0.00009 -0.00005 2.26190 D8 -1.97630 -0.00001 -0.00009 0.00012 0.00004 -1.97626 D9 0.11317 -0.00001 -0.00006 0.00014 0.00008 0.11325 D10 0.70208 0.00001 -0.00008 0.00013 0.00005 0.70213 D11 2.74702 0.00001 -0.00002 0.00016 0.00014 2.74715 D12 -1.44670 0.00001 0.00001 0.00018 0.00018 -1.44651 D13 0.11583 -0.00001 -0.00052 -0.00069 -0.00121 0.11462 D14 2.26405 0.00000 -0.00037 -0.00057 -0.00094 2.26310 D15 -1.97440 0.00000 -0.00033 -0.00052 -0.00085 -1.97525 D16 1.66995 -0.00001 -0.00049 -0.00073 -0.00122 1.66873 D17 -2.46502 0.00000 -0.00034 -0.00061 -0.00096 -2.46598 D18 -0.42029 0.00000 -0.00030 -0.00056 -0.00086 -0.42115 D19 -3.04689 -0.00001 -0.00048 -0.00073 -0.00121 -3.04809 D20 -0.89867 0.00000 -0.00033 -0.00062 -0.00095 -0.89961 D21 1.14607 0.00000 -0.00029 -0.00056 -0.00085 1.14522 D22 -1.44414 0.00001 -0.00039 -0.00065 -0.00104 -1.44517 D23 0.70408 0.00001 -0.00024 -0.00053 -0.00077 0.70331 D24 2.74882 0.00001 -0.00020 -0.00048 -0.00068 2.74814 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003033 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-3.593958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.015095 1.047780 -0.014294 2 6 0 -1.459006 2.327546 0.554971 3 6 0 0.026678 0.263418 1.887644 4 6 0 1.309549 2.445071 0.568430 5 6 0 -0.059191 1.886533 -1.892819 6 8 0 -2.272064 3.107243 0.891446 7 8 0 2.050470 3.283947 0.928335 8 8 0 0.050363 -0.144245 2.987385 9 8 0 -0.087627 2.402939 -2.945764 10 15 0 -1.780823 -0.629434 -0.630894 11 15 0 1.890272 -0.415211 -0.749074 12 17 0 2.691206 -1.997518 0.613031 13 17 0 1.646926 -1.601247 -2.633463 14 17 0 3.802564 0.638947 -1.247921 15 17 0 -1.388492 -2.789856 -0.188916 16 17 0 -3.748909 -0.413633 0.416484 17 17 0 -2.505765 -0.782945 -2.740723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011652 0.000000 3 C 2.057751 2.871220 0.000000 4 C 2.011634 2.771081 2.854066 0.000000 5 C 2.057744 2.854058 4.115068 2.871090 0.000000 6 O 3.186795 1.175672 3.789983 3.656606 3.760195 7 O 3.186778 3.656574 3.760267 1.175674 3.789769 8 O 3.230369 3.782141 1.173107 3.760512 5.287008 9 O 3.230362 3.760520 5.287008 3.781988 1.173106 10 P 2.512178 3.202121 3.226032 4.521212 3.299479 11 P 2.512104 4.521163 3.299364 3.202229 3.225924 12 Cl 4.122068 5.994482 3.719702 4.652694 5.378645 13 Cl 4.079179 5.937031 5.151950 5.170941 3.952721 14 Cl 4.032803 5.812565 4.922409 3.574401 4.109200 15 Cl 4.079725 5.171667 3.954401 5.937799 5.151596 16 Cl 4.032700 3.574479 4.108257 5.812338 4.923176 17 Cl 4.121699 4.651070 5.378654 5.993930 3.718975 6 7 8 9 10 6 O 0.000000 7 O 4.326302 0.000000 8 O 4.512073 4.471311 0.000000 9 O 4.471240 4.511794 6.458286 0.000000 10 P 4.064676 5.694257 4.084189 4.173826 0.000000 11 P 5.694210 4.064866 4.173705 4.084055 3.679239 12 Cl 7.125318 5.329525 4.005775 6.304837 4.839220 13 Cl 7.067767 6.059239 6.022109 4.374896 4.087072 14 Cl 6.897137 3.847331 5.712287 4.596513 5.758796 15 Cl 6.060004 7.068649 4.377037 6.021427 2.239797 16 Cl 3.847496 6.896876 4.595278 5.713386 2.239852 17 Cl 5.327366 7.124667 6.304994 4.004908 2.236175 11 12 13 14 15 11 P 0.000000 12 Cl 2.236184 0.000000 13 Cl 2.239826 3.433260 0.000000 14 Cl 2.239857 3.413093 3.403670 0.000000 15 Cl 4.086931 4.232595 4.074599 6.310725 0.000000 16 Cl 5.758376 6.634939 6.310914 7.804033 3.403603 17 Cl 4.840148 6.303281 4.233906 6.636659 3.433323 16 17 16 Cl 0.000000 17 Cl 3.413174 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 -0.000026 1.042254 -0.000119 2 6 0 1.383476 2.500575 0.077130 3 6 0 0.097027 1.071795 -2.055368 4 6 0 -1.383294 2.500771 -0.077396 5 6 0 -0.097175 1.071975 2.055115 6 8 0 2.159459 3.382248 0.129158 7 8 0 -2.159114 3.382596 -0.129327 8 8 0 0.150664 1.130997 -3.225751 9 8 0 -0.150896 1.131253 3.225490 10 15 0 1.839361 -0.668556 0.028556 11 15 0 -1.839432 -0.668430 -0.028660 12 17 0 -2.472899 -1.615424 -1.952833 13 17 0 -1.608048 -2.491252 1.252199 14 17 0 -3.836630 0.024029 0.712056 15 17 0 1.607680 -2.492857 -1.250090 16 17 0 3.835983 0.023468 -0.714102 17 17 0 2.473977 -1.613102 1.953543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316157 0.1748479 0.1495747 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 996.6116024153 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) = -623.577071942 A.U. after 11 cycles Convg = 0.4927D-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 0.000001289 -0.000021193 0.000009443 2 6 -0.000000948 -0.000002539 -0.000002471 3 6 -0.000010532 0.000002000 -0.000018766 4 6 0.000002439 0.000005328 -0.000006322 5 6 0.000005482 -0.000013286 0.000010398 6 8 -0.000004019 0.000004831 0.000003658 7 8 0.000003276 0.000001202 0.000004477 8 8 0.000003390 -0.000003685 0.000015326 9 8 -0.000001976 0.000009109 -0.000011035 10 15 0.000020866 0.000015139 0.000003496 11 15 -0.000015167 0.000005365 -0.000010468 12 17 0.000001184 -0.000000053 0.000001492 13 17 0.000003002 -0.000000233 0.000001820 14 17 0.000001532 0.000003187 -0.000001295 15 17 -0.000000098 0.000001302 -0.000001516 16 17 -0.000003028 0.000000643 0.000003453 17 17 -0.000006693 -0.000007117 -0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021193 RMS 0.000007875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022334 RMS 0.000006029 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.74D-08 DEPred=-3.59D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.52D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00158 0.03510 0.04090 0.04403 Eigenvalues --- 0.04437 0.04444 0.04934 0.05264 0.05390 Eigenvalues --- 0.07360 0.07609 0.08086 0.09234 0.09413 Eigenvalues --- 0.09972 0.10054 0.10248 0.10805 0.10965 Eigenvalues --- 0.11265 0.11423 0.11518 0.11640 0.11823 Eigenvalues --- 0.12193 0.13427 0.13738 0.14241 0.15091 Eigenvalues --- 0.15519 0.16084 0.16246 0.18134 0.19824 Eigenvalues --- 0.23873 0.25006 0.25033 0.25809 0.26413 Eigenvalues --- 0.28722 1.07512 1.08390 1.08552 1.21349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.90526372D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24945 -0.12150 -0.28942 0.11261 0.04886 Iteration 1 RMS(Cart)= 0.00038589 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80147 0.00001 -0.00002 0.00002 0.00000 3.80147 R2 3.88859 0.00000 -0.00001 0.00000 -0.00001 3.88858 R3 3.80144 0.00001 0.00000 0.00003 0.00004 3.80147 R4 3.88857 0.00000 -0.00001 0.00001 0.00000 3.88857 R5 4.74733 -0.00002 0.00000 -0.00015 -0.00015 4.74718 R6 4.74719 -0.00001 0.00007 -0.00009 -0.00002 4.74717 R7 2.22170 0.00001 0.00000 0.00000 0.00000 2.22170 R8 2.21685 0.00002 -0.00001 0.00001 0.00000 2.21685 R9 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R10 2.21685 0.00001 -0.00001 0.00001 0.00000 2.21685 R11 4.23260 0.00000 0.00000 -0.00001 -0.00002 4.23259 R12 4.23271 0.00000 0.00000 0.00000 0.00000 4.23270 R13 4.22576 0.00000 0.00006 -0.00001 0.00005 4.22581 R14 4.22578 0.00000 0.00003 -0.00001 0.00002 4.22579 R15 4.23266 0.00000 -0.00003 -0.00003 -0.00006 4.23260 R16 4.23272 0.00000 0.00003 0.00000 0.00003 4.23275 A1 1.56631 0.00000 -0.00003 0.00000 -0.00003 1.56627 A2 1.51956 0.00000 0.00001 0.00001 0.00002 1.51958 A3 1.55444 0.00000 0.00003 -0.00001 0.00002 1.55446 A4 1.56049 0.00000 0.00000 0.00002 0.00002 1.56051 A5 1.55445 0.00000 0.00001 0.00001 0.00002 1.55447 A6 1.55744 -0.00001 -0.00007 -0.00005 -0.00013 1.55731 A7 1.60377 0.00001 0.00006 0.00005 0.00011 1.60387 A8 1.56623 0.00000 0.00000 0.00002 0.00002 1.56625 A9 1.56060 0.00000 -0.00001 -0.00002 -0.00003 1.56057 A10 1.60381 0.00000 0.00007 0.00002 0.00009 1.60389 A11 1.55741 -0.00001 -0.00006 -0.00004 -0.00010 1.55731 A12 1.64336 0.00000 0.00000 0.00000 -0.00001 1.64335 A13 2.06283 0.00000 0.00003 -0.00012 -0.00009 2.06274 A14 2.02471 -0.00001 0.00000 0.00002 0.00002 2.02473 A15 2.10049 0.00002 0.00001 0.00012 0.00012 2.10062 A16 1.72599 0.00000 0.00001 0.00000 0.00001 1.72600 A17 1.74848 -0.00001 -0.00003 -0.00001 -0.00004 1.74844 A18 1.73448 -0.00001 -0.00003 -0.00001 -0.00004 1.73444 A19 2.10085 0.00000 -0.00008 -0.00002 -0.00010 2.10075 A20 2.06242 0.00001 0.00019 0.00006 0.00025 2.06267 A21 2.02485 -0.00001 -0.00007 -0.00005 -0.00012 2.02472 A22 1.74842 0.00000 -0.00002 0.00001 -0.00001 1.74840 A23 1.73441 0.00000 0.00002 0.00000 0.00003 1.73444 A24 1.72602 0.00000 -0.00005 0.00000 -0.00004 1.72597 A25 3.17882 0.00000 -0.00003 0.00001 -0.00002 3.17880 A26 3.16485 0.00000 -0.00004 0.00001 -0.00003 3.16482 A27 3.17886 0.00000 -0.00002 -0.00001 -0.00002 3.17884 A28 3.16692 0.00001 0.00005 0.00001 0.00006 3.16698 A29 3.14987 0.00000 0.00002 -0.00004 -0.00001 3.14985 A30 3.10484 0.00000 0.00004 -0.00009 -0.00005 3.10479 A31 3.14974 0.00001 0.00003 0.00008 0.00011 3.14985 A32 3.17504 0.00000 -0.00002 0.00006 0.00004 3.17508 D1 -2.46720 0.00000 -0.00028 0.00026 -0.00002 -2.46722 D2 -0.42217 0.00000 -0.00024 0.00017 -0.00007 -0.42224 D3 1.66734 0.00000 -0.00027 0.00028 0.00001 1.66735 D4 -0.90075 0.00000 -0.00031 0.00026 -0.00005 -0.90080 D5 1.14427 0.00000 -0.00027 0.00017 -0.00010 1.14417 D6 -3.04940 0.00000 -0.00030 0.00028 -0.00002 -3.04942 D7 2.26190 0.00000 -0.00031 0.00026 -0.00004 2.26185 D8 -1.97626 0.00000 -0.00027 0.00018 -0.00009 -1.97636 D9 0.11325 0.00000 -0.00030 0.00029 -0.00002 0.11324 D10 0.70213 0.00001 -0.00025 0.00030 0.00005 0.70218 D11 2.74715 0.00000 -0.00022 0.00022 0.00000 2.74715 D12 -1.44651 0.00001 -0.00025 0.00032 0.00008 -1.44644 D13 0.11462 -0.00001 -0.00029 -0.00034 -0.00063 0.11399 D14 2.26310 0.00000 -0.00021 -0.00030 -0.00050 2.26260 D15 -1.97525 0.00000 -0.00018 -0.00029 -0.00046 -1.97572 D16 1.66873 0.00000 -0.00028 -0.00033 -0.00062 1.66811 D17 -2.46598 0.00000 -0.00020 -0.00029 -0.00049 -2.46647 D18 -0.42115 0.00000 -0.00017 -0.00028 -0.00045 -0.42160 D19 -3.04809 0.00000 -0.00029 -0.00031 -0.00059 -3.04869 D20 -0.89961 0.00000 -0.00020 -0.00026 -0.00046 -0.90008 D21 1.14522 0.00000 -0.00017 -0.00025 -0.00042 1.14479 D22 -1.44517 0.00000 -0.00022 -0.00030 -0.00051 -1.44569 D23 0.70331 0.00000 -0.00014 -0.00025 -0.00038 0.70292 D24 2.74814 0.00000 -0.00011 -0.00024 -0.00034 2.74779 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-1.141032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0117 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0578 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0116 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0577 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5122 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5121 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1757 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1731 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1757 -DE/DX = 0.0 ! ! R10 R(5,9) 1.1731 -DE/DX = 0.0 ! ! R11 R(10,15) 2.2398 -DE/DX = 0.0 ! ! R12 R(10,16) 2.2399 -DE/DX = 0.0 ! ! R13 R(10,17) 2.2362 -DE/DX = 0.0 ! ! R14 R(11,12) 2.2362 -DE/DX = 0.0 ! ! R15 R(11,13) 2.2398 -DE/DX = 0.0 ! ! R16 R(11,14) 2.2399 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.7427 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.0642 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.0629 -DE/DX = 0.0 ! ! A4 A(2,1,10) 89.4093 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.0635 -DE/DX = 0.0 ! ! A6 A(3,1,10) 89.2347 -DE/DX = 0.0 ! ! A7 A(3,1,11) 91.889 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.7382 -DE/DX = 0.0 ! ! A9 A(4,1,11) 89.4157 -DE/DX = 0.0 ! ! A10 A(5,1,10) 91.8913 -DE/DX = 0.0 ! ! A11 A(5,1,11) 89.233 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1577 -DE/DX = 0.0 ! ! A13 A(1,10,15) 118.1917 -DE/DX = 0.0 ! ! A14 A(1,10,16) 116.0076 -DE/DX = 0.0 ! ! A15 A(1,10,17) 120.3493 -DE/DX = 0.0 ! ! A16 A(15,10,16) 98.8918 -DE/DX = 0.0 ! ! A17 A(15,10,17) 100.1805 -DE/DX = 0.0 ! ! A18 A(16,10,17) 99.3782 -DE/DX = 0.0 ! ! A19 A(1,11,12) 120.3701 -DE/DX = 0.0 ! ! A20 A(1,11,13) 118.1678 -DE/DX = 0.0 ! ! A21 A(1,11,14) 116.0151 -DE/DX = 0.0 ! ! A22 A(12,11,13) 100.1769 -DE/DX = 0.0 ! ! A23 A(12,11,14) 99.3746 -DE/DX = 0.0 ! ! A24 A(13,11,14) 98.8934 -DE/DX = 0.0 ! ! A25 L(1,2,6,10,-1) 182.1332 -DE/DX = 0.0 ! ! A26 L(1,3,8,11,-1) 181.3324 -DE/DX = 0.0 ! ! A27 L(1,4,7,11,-1) 182.1354 -DE/DX = 0.0 ! ! A28 L(1,5,9,11,-1) 181.4512 -DE/DX = 0.0 ! ! A29 L(1,2,6,10,-2) 180.4741 -DE/DX = 0.0 ! ! A30 L(1,3,8,11,-2) 177.8942 -DE/DX = 0.0 ! ! A31 L(1,4,7,11,-2) 180.4668 -DE/DX = 0.0 ! ! A32 L(1,5,9,11,-2) 181.9162 -DE/DX = 0.0 ! ! D1 D(2,1,10,15) -141.36 -DE/DX = 0.0 ! ! D2 D(2,1,10,16) -24.1888 -DE/DX = 0.0 ! ! D3 D(2,1,10,17) 95.5318 -DE/DX = 0.0 ! ! D4 D(3,1,10,15) -51.6094 -DE/DX = 0.0 ! ! D5 D(3,1,10,16) 65.5618 -DE/DX = 0.0 ! ! D6 D(3,1,10,17) -174.7177 -DE/DX = 0.0 ! ! D7 D(5,1,10,15) 129.5972 -DE/DX = 0.0 ! ! D8 D(5,1,10,16) -113.2316 -DE/DX = 0.0 ! ! D9 D(5,1,10,17) 6.489 -DE/DX = 0.0 ! ! D10 D(11,1,10,15) 40.2291 -DE/DX = 0.0 ! ! D11 D(11,1,10,16) 157.4003 -DE/DX = 0.0 ! ! D12 D(11,1,10,17) -82.8792 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 6.5674 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 129.6662 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -113.1736 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 95.611 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -141.2902 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -24.13 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -174.6429 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) -51.5441 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) 65.616 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -82.8023 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) 40.2966 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 157.4567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.015095 1.047780 -0.014294 2 6 0 -1.459006 2.327546 0.554971 3 6 0 0.026678 0.263418 1.887644 4 6 0 1.309549 2.445071 0.568430 5 6 0 -0.059191 1.886533 -1.892819 6 8 0 -2.272064 3.107243 0.891446 7 8 0 2.050470 3.283947 0.928335 8 8 0 0.050363 -0.144245 2.987385 9 8 0 -0.087627 2.402939 -2.945764 10 15 0 -1.780823 -0.629434 -0.630894 11 15 0 1.890272 -0.415211 -0.749074 12 17 0 2.691206 -1.997518 0.613031 13 17 0 1.646926 -1.601247 -2.633463 14 17 0 3.802564 0.638947 -1.247921 15 17 0 -1.388492 -2.789856 -0.188916 16 17 0 -3.748909 -0.413633 0.416484 17 17 0 -2.505765 -0.782945 -2.740723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011652 0.000000 3 C 2.057751 2.871220 0.000000 4 C 2.011634 2.771081 2.854066 0.000000 5 C 2.057744 2.854058 4.115068 2.871090 0.000000 6 O 3.186795 1.175672 3.789983 3.656606 3.760195 7 O 3.186778 3.656574 3.760267 1.175674 3.789769 8 O 3.230369 3.782141 1.173107 3.760512 5.287008 9 O 3.230362 3.760520 5.287008 3.781988 1.173106 10 P 2.512178 3.202121 3.226032 4.521212 3.299479 11 P 2.512104 4.521163 3.299364 3.202229 3.225924 12 Cl 4.122068 5.994482 3.719702 4.652694 5.378645 13 Cl 4.079179 5.937031 5.151950 5.170941 3.952721 14 Cl 4.032803 5.812565 4.922409 3.574401 4.109200 15 Cl 4.079725 5.171667 3.954401 5.937799 5.151596 16 Cl 4.032700 3.574479 4.108257 5.812338 4.923176 17 Cl 4.121699 4.651070 5.378654 5.993930 3.718975 6 7 8 9 10 6 O 0.000000 7 O 4.326302 0.000000 8 O 4.512073 4.471311 0.000000 9 O 4.471240 4.511794 6.458286 0.000000 10 P 4.064676 5.694257 4.084189 4.173826 0.000000 11 P 5.694210 4.064866 4.173705 4.084055 3.679239 12 Cl 7.125318 5.329525 4.005775 6.304837 4.839220 13 Cl 7.067767 6.059239 6.022109 4.374896 4.087072 14 Cl 6.897137 3.847331 5.712287 4.596513 5.758796 15 Cl 6.060004 7.068649 4.377037 6.021427 2.239797 16 Cl 3.847496 6.896876 4.595278 5.713386 2.239852 17 Cl 5.327366 7.124667 6.304994 4.004908 2.236175 11 12 13 14 15 11 P 0.000000 12 Cl 2.236184 0.000000 13 Cl 2.239826 3.433260 0.000000 14 Cl 2.239857 3.413093 3.403670 0.000000 15 Cl 4.086931 4.232595 4.074599 6.310725 0.000000 16 Cl 5.758376 6.634939 6.310914 7.804033 3.403603 17 Cl 4.840148 6.303281 4.233906 6.636659 3.433323 16 17 16 Cl 0.000000 17 Cl 3.413174 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 -0.000026 1.042254 -0.000119 2 6 0 1.383476 2.500575 0.077130 3 6 0 0.097027 1.071795 -2.055368 4 6 0 -1.383294 2.500771 -0.077396 5 6 0 -0.097175 1.071975 2.055115 6 8 0 2.159459 3.382248 0.129158 7 8 0 -2.159114 3.382596 -0.129327 8 8 0 0.150664 1.130997 -3.225751 9 8 0 -0.150896 1.131253 3.225490 10 15 0 1.839361 -0.668556 0.028556 11 15 0 -1.839432 -0.668430 -0.028660 12 17 0 -2.472899 -1.615424 -1.952833 13 17 0 -1.608048 -2.491252 1.252199 14 17 0 -3.836630 0.024029 0.712056 15 17 0 1.607680 -2.492857 -1.250090 16 17 0 3.835983 0.023468 -0.714102 17 17 0 2.473977 -1.613102 1.953543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316157 0.1748479 0.1495747 ********************************************************************** 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 -19.27746 -19.27746 -10.37013 Alpha occ. eigenvalues -- -10.37012 -10.36914 -10.36914 -2.52823 -1.55592 Alpha occ. eigenvalues -- -1.55553 -1.55323 -1.20004 -1.19933 -1.19424 Alpha occ. eigenvalues -- -1.19365 -0.90609 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60258 -0.59875 -0.59654 -0.51889 -0.51128 Alpha occ. eigenvalues -- -0.50986 -0.50940 -0.50317 -0.50112 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49192 -0.48892 -0.48683 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37982 -0.37950 -0.37612 -0.37534 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35127 -0.29474 -0.29374 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13172 -0.12985 Alpha virt. eigenvalues -- -0.12587 -0.09878 -0.09818 -0.06680 -0.06491 Alpha virt. eigenvalues -- -0.05927 -0.04773 -0.03321 -0.03177 -0.00786 Alpha virt. eigenvalues -- 0.00265 0.01556 0.01886 0.02847 0.05632 Alpha virt. eigenvalues -- 0.17514 0.20348 0.21440 0.21962 0.24193 Alpha virt. eigenvalues -- 0.24425 0.27065 0.28818 0.29064 0.30729 Alpha virt. eigenvalues -- 0.32211 0.32900 0.35758 0.36741 0.39015 Alpha virt. eigenvalues -- 0.42540 0.42702 0.45913 0.47470 0.47537 Alpha virt. eigenvalues -- 0.47953 0.49207 0.51456 0.52552 0.52706 Alpha virt. eigenvalues -- 0.56708 0.57114 0.57418 0.62460 0.62880 Alpha virt. eigenvalues -- 0.63731 0.63923 0.64763 0.65391 0.65605 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68676 0.69284 Alpha virt. eigenvalues -- 0.70516 0.71565 0.71661 0.72334 0.72471 Alpha virt. eigenvalues -- 0.73333 0.75741 0.76855 0.77034 0.78512 Alpha virt. eigenvalues -- 0.79532 0.79791 0.79951 0.82036 0.82682 Alpha virt. eigenvalues -- 0.83242 0.86247 0.89191 0.89950 0.91646 Alpha virt. eigenvalues -- 0.93948 1.19158 1.19830 1.23415 1.63286 Alpha virt. eigenvalues -- 1.74868 1.76749 1.77347 5.93362 6.26410 Alpha virt. eigenvalues -- 6.32639 6.39226 6.84710 7.80044 12.49241 Alpha virt. eigenvalues -- 15.33248 17.56879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167264 -0.017976 -0.033363 -0.018034 -0.033395 0.007012 2 C -0.017976 5.433687 -0.010012 -0.018614 -0.010905 0.585594 3 C -0.033363 -0.010012 5.385362 -0.010901 -0.009486 -0.000033 4 C -0.018034 -0.018614 -0.010901 5.433765 -0.010025 -0.000443 5 C -0.033395 -0.010905 -0.009486 -0.010025 5.385410 -0.000422 6 O 0.007012 0.585594 -0.000033 -0.000443 -0.000422 7.494531 7 O 0.007009 -0.000443 -0.000423 0.585598 -0.000033 0.000067 8 O 0.009023 0.000008 0.593914 -0.000203 0.000014 0.000035 9 O 0.009020 -0.000202 0.000014 0.000007 0.593924 0.000048 10 P -0.015729 0.001717 0.007035 -0.007429 0.009827 -0.001250 11 P -0.015776 -0.007431 0.009828 0.001726 0.007030 0.000025 12 Cl -0.041235 0.000114 -0.000946 0.000246 -0.000043 0.000000 13 Cl -0.044328 0.000128 -0.000044 0.000088 -0.000869 0.000000 14 Cl -0.042553 0.000172 -0.000228 -0.000302 -0.001105 0.000000 15 Cl -0.044312 0.000087 -0.000863 0.000127 -0.000044 0.000000 16 Cl -0.042560 -0.000301 -0.001105 0.000172 -0.000227 0.000047 17 Cl -0.041246 0.000246 -0.000043 0.000114 -0.000957 0.000003 7 8 9 10 11 12 1 Mo 0.007009 0.009023 0.009020 -0.015729 -0.015776 -0.041235 2 C -0.000443 0.000008 -0.000202 0.001717 -0.007431 0.000114 3 C -0.000423 0.593914 0.000014 0.007035 0.009828 -0.000946 4 C 0.585598 -0.000203 0.000007 -0.007429 0.001726 0.000246 5 C -0.000033 0.000014 0.593924 0.009827 0.007030 -0.000043 6 O 0.000067 0.000035 0.000048 -0.001250 0.000025 0.000000 7 O 7.494532 0.000048 0.000035 0.000025 -0.001250 0.000003 8 O 0.000048 7.482004 0.000000 -0.001123 -0.001105 0.000161 9 O 0.000035 0.000000 7.481984 -0.001105 -0.001124 0.000000 10 P 0.000025 -0.001123 -0.001105 4.220347 0.001817 -0.000311 11 P -0.001250 -0.001105 -0.001124 0.001817 4.220394 0.159400 12 Cl 0.000003 0.000161 0.000000 -0.000311 0.159400 7.063965 13 Cl 0.000000 0.000000 0.000095 -0.001859 0.154980 -0.032100 14 Cl 0.000047 0.000001 0.000068 0.000061 0.156391 -0.034017 15 Cl 0.000000 0.000094 0.000000 0.154988 -0.001859 0.000036 16 Cl 0.000000 0.000069 0.000001 0.156376 0.000061 0.000000 17 Cl 0.000000 0.000000 0.000161 0.159385 -0.000309 0.000000 13 14 15 16 17 1 Mo -0.044328 -0.042553 -0.044312 -0.042560 -0.041246 2 C 0.000128 0.000172 0.000087 -0.000301 0.000246 3 C -0.000044 -0.000228 -0.000863 -0.001105 -0.000043 4 C 0.000088 -0.000302 0.000127 0.000172 0.000114 5 C -0.000869 -0.001105 -0.000044 -0.000227 -0.000957 6 O 0.000000 0.000000 0.000000 0.000047 0.000003 7 O 0.000000 0.000047 0.000000 0.000000 0.000000 8 O 0.000000 0.000001 0.000094 0.000069 0.000000 9 O 0.000095 0.000068 0.000000 0.000001 0.000161 10 P -0.001859 0.000061 0.154988 0.156376 0.159385 11 P 0.154980 0.156391 -0.001859 0.000061 -0.000309 12 Cl -0.032100 -0.034017 0.000036 0.000000 0.000000 13 Cl 7.080502 -0.034082 -0.000046 0.000000 0.000036 14 Cl -0.034082 7.077860 0.000000 0.000000 0.000000 15 Cl -0.000046 0.000000 7.080441 -0.034089 -0.032096 16 Cl 0.000000 0.000000 -0.034089 7.077891 -0.034007 17 Cl 0.000036 0.000000 -0.032096 -0.034007 7.063999 Mulliken atomic charges: 1 1 Mo 0.191181 2 C 0.044131 3 C 0.071296 4 C 0.044108 5 C 0.071307 6 O -0.085213 7 O -0.085214 8 O -0.082938 9 O -0.082925 10 P 0.317230 11 P 0.317203 12 Cl -0.115272 13 Cl -0.122499 14 Cl -0.122315 15 Cl -0.122464 16 Cl -0.122328 17 Cl -0.115286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191181 2 C 0.044131 3 C 0.071296 4 C 0.044108 5 C 0.071307 6 O -0.085213 7 O -0.085214 8 O -0.082938 9 O -0.082925 10 P 0.317230 11 P 0.317203 12 Cl -0.115272 13 Cl -0.122499 14 Cl -0.122315 15 Cl -0.122464 16 Cl -0.122328 17 Cl -0.115286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.3409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.3097 Z= -0.0009 Tot= 1.3097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0782 YY= -173.3876 ZZ= -173.1414 XY= -0.0007 XZ= 0.5380 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5425 YY= 1.1481 ZZ= 1.3944 XY= -0.0007 XZ= 0.5380 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 4.3764 ZZZ= -0.0012 XYY= 0.0047 XXY= -0.5769 XXZ= -0.0014 XZZ= -0.0010 YZZ= 4.9571 YYZ= -0.0021 XYZ= -0.2264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.1837 YYYY= -3091.0017 ZZZZ= -2111.4650 XXXY= -0.0108 XXXZ= -1.1830 YYYX= 0.0171 YYYZ= 0.0141 ZZZX= 9.2731 ZZZY= -0.0008 XXYY= -1340.8211 XXZZ= -1087.1483 YYZZ= -815.2938 XXYZ= 0.0025 YYXZ= -1.9262 ZZXY= -0.0011 N-N= 9.966116024153D+02 E-N=-3.396133911563D+03 KE= 5.115410518739D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\08-Ma r-2012\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\Loosely optimised (LANL2MB) of Mo(cis) for DZ ram209\\0,1\Mo,-0. 0150948306,1.0477795587,-0.0142939156\C,-1.4590062364,2.3275464655,0.5 549706727\C,0.0266782657,0.2634177555,1.8876443754\C,1.3095488588,2.44 50708575,0.5684298429\C,-0.0591910081,1.8865334102,-1.8928190001\O,-2. 2720644035,3.1072427475,0.8914457206\O,2.0504704456,3.2839473101,0.928 3348527\O,0.0503634273,-0.1442448501,2.9873852487\O,-0.0876273338,2.40 29392168,-2.9457643011\P,-1.7808230499,-0.6294344287,-0.6308944916\P,1 .8902720203,-0.4152113674,-0.7490735985\Cl,2.6912062439,-1.9975183635, 0.6130307852\Cl,1.6469255703,-1.6012470829,-2.6334625801\Cl,3.80256438 26,0.6389465565,-1.247921375\Cl,-1.3884923331,-2.7898556853,-0.1889158 885\Cl,-3.7489094247,-0.4136325584,0.4164841229\Cl,-2.5057646043,-0.78 2945162,-2.7407226106\\Version=EM64L-G09RevB.01\State=1-A\HF=-623.5770 719\RMSD=4.927e-10\RMSF=7.875e-06\Dipole=-0.0210351,0.4727812,0.203839 \Quadrupole=-1.8180266,0.8507144,0.9673122,-0.3347586,0.5031686,-0.027 178\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 1 hours 1 minutes 28.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 17:17:17 2012.