Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36767/Gau-24470.inp -scrdir=/home/scan-user-1/run/36767/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24471. 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 3-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5095811.cx1/rwf ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ trans optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0 0. 0. 0. P 0 X1 -0.02028 0.00096 P 0 X2 Y1 -0.00096 Cl 0 X3 Y2 Z1 Cl 0 X4 Y3 Z2 Cl 0 X5 Y4 Z3 Cl 0 X6 Y5 Z4 Cl 0 X7 Y6 Z5 Cl 0 X8 Y7 Z6 C 0 X9 Y8 Z7 C 0 X10 Y9 Z8 C 0 X11 Y10 Z9 C 0 X12 Y11 Z10 O 0 X13 Y12 Z11 O 0 X14 Y13 Z12 O 0 X15 Y14 Z13 O 0 X16 Y15 Z14 Variables: X1 -2.4806 X2 2.4806 X3 -3.68353 X4 -3.69402 X5 -3.6347 X6 3.6978 X7 3.67849 X8 3.63595 X9 -0.04083 X10 -0.03028 X11 0.04083 X12 0.03029 X13 0.0612 X14 -0.04554 X15 0.04554 X16 -0.06121 Y1 0.02028 Y2 -1.84413 Y3 0.06141 Y4 1.77031 Y5 0.04802 Y6 1.792 Y7 -1.82336 Y8 1.8458 Y9 1.01991 Y10 -1.8458 Y11 -1.01992 Y12 -2.89043 Y13 1.59793 Y14 -1.59792 Y15 2.89043 Z1 1.00225 Z2 -2.07206 Z3 1.11454 Z4 -2.07309 Z5 1.09562 Z6 1.02098 Z7 -1.01853 Z8 1.84522 Z9 1.01853 Z10 -1.84522 Z11 1.59341 Z12 2.8882 Z13 -2.8882 Z14 -1.59341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4807 estimate D2E/DX2 ! ! R2 R(1,3) 2.4807 estimate D2E/DX2 ! ! R3 R(1,10) 2.1086 estimate D2E/DX2 ! ! R4 R(1,11) 2.1086 estimate D2E/DX2 ! ! R5 R(1,12) 2.1086 estimate D2E/DX2 ! ! R6 R(1,13) 2.1086 estimate D2E/DX2 ! ! R7 R(2,4) 2.4033 estimate D2E/DX2 ! ! R8 R(2,5) 2.4034 estimate D2E/DX2 ! ! R9 R(2,6) 2.4038 estimate D2E/DX2 ! ! R10 R(3,7) 2.4033 estimate D2E/DX2 ! ! R11 R(3,8) 2.4034 estimate D2E/DX2 ! ! R12 R(3,9) 2.4038 estimate D2E/DX2 ! ! R13 R(10,17) 1.1925 estimate D2E/DX2 ! ! R14 R(11,15) 1.1925 estimate D2E/DX2 ! ! R15 R(12,14) 1.1925 estimate D2E/DX2 ! ! R16 R(13,16) 1.1925 estimate D2E/DX2 ! ! A1 A(2,1,10) 89.3111 estimate D2E/DX2 ! ! A2 A(2,1,11) 89.3843 estimate D2E/DX2 ! ! A3 A(2,1,12) 90.6889 estimate D2E/DX2 ! ! A4 A(2,1,13) 90.6157 estimate D2E/DX2 ! ! A5 A(3,1,10) 90.6889 estimate D2E/DX2 ! ! A6 A(3,1,11) 90.6158 estimate D2E/DX2 ! ! A7 A(3,1,12) 89.3111 estimate D2E/DX2 ! ! A8 A(3,1,13) 89.3842 estimate D2E/DX2 ! ! A9 A(10,1,11) 89.9437 estimate D2E/DX2 ! ! A10 A(10,1,13) 90.0565 estimate D2E/DX2 ! ! A11 A(11,1,12) 90.0564 estimate D2E/DX2 ! ! A12 A(12,1,13) 89.9435 estimate D2E/DX2 ! ! A13 A(1,2,4) 120.4558 estimate D2E/DX2 ! ! A14 A(1,2,5) 120.2812 estimate D2E/DX2 ! ! A15 A(1,2,6) 118.3067 estimate D2E/DX2 ! ! A16 A(4,2,5) 97.6106 estimate D2E/DX2 ! ! A17 A(4,2,6) 97.5836 estimate D2E/DX2 ! ! A18 A(5,2,6) 97.5771 estimate D2E/DX2 ! ! A19 A(1,3,7) 120.4558 estimate D2E/DX2 ! ! A20 A(1,3,8) 120.2812 estimate D2E/DX2 ! ! A21 A(1,3,9) 118.3067 estimate D2E/DX2 ! ! A22 A(7,3,8) 97.6105 estimate D2E/DX2 ! ! A23 A(7,3,9) 97.5836 estimate D2E/DX2 ! ! A24 A(8,3,9) 97.5771 estimate D2E/DX2 ! ! A25 L(1,10,17,2,-1) 180.1309 estimate D2E/DX2 ! ! A26 L(1,11,15,2,-1) 180.0902 estimate D2E/DX2 ! ! A27 L(1,12,14,3,-1) 180.1311 estimate D2E/DX2 ! ! A28 L(1,13,16,3,-1) 180.0905 estimate D2E/DX2 ! ! A29 L(1,10,17,2,-2) 179.9149 estimate D2E/DX2 ! ! A30 L(1,11,15,2,-2) 180.0832 estimate D2E/DX2 ! ! A31 L(1,12,14,3,-2) 180.0852 estimate D2E/DX2 ! ! A32 L(1,13,16,3,-2) 179.9173 estimate D2E/DX2 ! ! D1 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 58.5834 estimate D2E/DX2 ! ! D3 D(10,1,2,6) -60.6208 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -90.049 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 148.5345 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 29.3302 estimate D2E/DX2 ! ! D7 D(12,1,2,4) 0.0 estimate D2E/DX2 ! ! D8 D(12,1,2,5) -121.4165 estimate D2E/DX2 ! ! D9 D(12,1,2,6) 119.3792 estimate D2E/DX2 ! ! D10 D(13,1,2,4) 89.9509 estimate D2E/DX2 ! ! D11 D(13,1,2,5) -31.4656 estimate D2E/DX2 ! ! D12 D(13,1,2,6) -150.6699 estimate D2E/DX2 ! ! D13 D(4,2,3,7) 119.3792 estimate D2E/DX2 ! ! D14 D(4,2,3,8) -119.2043 estimate D2E/DX2 ! ! D15 D(4,2,3,9) 0.0 estimate D2E/DX2 ! ! D16 D(5,2,3,7) -2.0373 estimate D2E/DX2 ! ! D17 D(5,2,3,8) 119.3792 estimate D2E/DX2 ! ! D18 D(5,2,3,9) -121.4165 estimate D2E/DX2 ! ! D19 D(6,2,3,7) -121.2415 estimate D2E/DX2 ! ! D20 D(6,2,3,8) 0.175 estimate D2E/DX2 ! ! D21 D(6,2,3,9) 119.3792 estimate D2E/DX2 ! ! D22 D(10,1,3,7) -60.6207 estimate D2E/DX2 ! ! D23 D(10,1,3,8) 60.7958 estimate D2E/DX2 ! ! D24 D(10,1,3,9) -180.0 estimate D2E/DX2 ! ! D25 D(11,1,3,7) -150.5717 estimate D2E/DX2 ! ! D26 D(11,1,3,8) -29.1553 estimate D2E/DX2 ! ! D27 D(11,1,3,9) 90.049 estimate D2E/DX2 ! ! D28 D(12,1,3,7) 119.3793 estimate D2E/DX2 ! ! D29 D(12,1,3,8) -119.2043 estimate D2E/DX2 ! ! D30 D(12,1,3,9) 0.0 estimate D2E/DX2 ! ! D31 D(13,1,3,7) 29.4284 estimate D2E/DX2 ! ! D32 D(13,1,3,8) 150.8448 estimate D2E/DX2 ! ! D33 D(13,1,3,9) -89.9509 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000001 0.000000 2 15 0 -2.480595 -0.020276 0.000957 3 15 0 2.480595 0.020275 -0.000957 4 17 0 -3.683533 -1.844126 1.002248 5 17 0 -3.694017 0.061409 -2.072059 6 17 0 -3.634695 1.770310 1.114539 7 17 0 3.697801 0.048023 -2.073086 8 17 0 3.678491 1.792004 1.095620 9 17 0 3.635953 -1.823365 1.020977 10 6 0 -0.040832 1.845802 -1.018533 11 6 0 -0.030284 1.019914 1.845223 12 6 0 0.040833 -1.845800 1.018532 13 6 0 0.030285 -1.019915 -1.845221 14 8 0 0.061204 -2.890431 1.593408 15 8 0 -0.045545 1.597928 2.888196 16 8 0 0.045540 -1.597925 -2.888197 17 8 0 -0.061206 2.890431 -1.593412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480678 0.000000 3 P 2.480678 4.961356 0.000000 4 Cl 4.239542 2.403346 6.517583 0.000000 5 Cl 4.235913 2.403426 6.512832 3.616979 0.000000 6 Cl 4.193710 2.403791 6.457843 3.616510 3.616389 7 Cl 4.239542 6.517583 2.403346 8.217176 7.391829 8 Cl 4.235912 6.512833 2.403427 8.211550 8.208716 9 Cl 4.193711 6.457842 2.403791 7.319539 8.176044 10 C 2.108568 3.236363 3.274997 5.564925 4.199968 11 C 2.108551 3.238416 3.272946 4.718003 5.448556 12 C 2.108568 3.274996 3.236361 3.724402 5.209444 13 C 2.108551 3.272945 3.238413 4.751826 3.884732 14 O 3.301105 4.151438 4.107026 3.932846 6.020855 15 O 3.301079 4.109040 4.149407 5.351588 6.346367 16 O 3.301079 4.149402 4.109041 5.394642 4.171780 17 O 3.301105 4.107026 4.151441 6.501902 4.629231 6 7 8 9 10 6 Cl 0.000000 7 Cl 8.178797 0.000000 8 Cl 7.313243 3.616979 0.000000 9 Cl 8.110831 3.616510 3.616389 0.000000 10 C 4.179898 4.280358 4.278540 5.580424 0.000000 11 C 3.753501 5.495119 3.861741 4.712208 2.980487 12 C 5.157033 5.149570 5.145106 3.595190 4.217135 13 C 5.475183 3.826628 5.464873 4.675624 2.983422 14 O 5.967537 5.941593 5.937824 3.774273 5.409672 15 O 4.007190 6.405401 4.137565 5.361453 3.914588 16 O 6.396174 4.088100 6.368732 5.312582 3.919484 17 O 4.621417 4.737035 4.735269 6.536351 1.192540 11 12 13 14 15 11 C 0.000000 12 C 2.983420 0.000000 13 C 4.217102 2.980483 0.000000 14 O 3.919512 1.192540 3.914582 0.000000 15 O 1.192529 3.919486 5.409630 4.672605 0.000000 16 O 5.409629 3.914587 1.192529 4.664290 6.602158 17 O 3.914588 5.409672 3.919514 6.602210 4.664292 16 17 16 O 0.000000 17 O 4.672601 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000006 -0.002361 0.006087 2 15 0 2.480604 -0.020190 0.001467 3 15 0 -2.480615 0.015464 0.010707 4 17 0 3.685834 -1.432923 -1.524206 5 17 0 3.692110 -0.598160 1.995122 6 17 0 3.634324 2.031282 -0.487007 7 17 0 -3.699692 -0.614473 1.983803 8 17 0 -3.678891 2.042618 -0.470167 9 17 0 -3.633645 -1.410559 -1.543381 10 6 0 0.038501 1.426291 1.556418 11 6 0 0.031144 1.549066 -1.421530 12 6 0 -0.038513 -1.431015 -1.544242 13 6 0 -0.031157 -1.553791 1.433701 14 8 0 -0.057570 -2.240054 -2.420167 15 8 0 0.046893 2.427428 -2.227978 16 8 0 -0.046899 -2.432150 2.240154 17 8 0 0.057560 2.235328 2.432345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769114 0.1226457 0.1226119 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.0122553821 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 2 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -623.541625838 A.U. after 19 cycles Convg = 0.5889D-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 -- -19.29697 -19.29694 -19.29671 -19.29659 -10.38940 Alpha occ. eigenvalues -- -10.38921 -10.38895 -10.38868 -2.55265 -1.58184 Alpha occ. eigenvalues -- -1.57428 -1.57426 -1.20099 -1.20061 -1.20004 Alpha occ. eigenvalues -- -1.19976 -0.86562 -0.86496 -0.83177 -0.83166 Alpha occ. eigenvalues -- -0.83140 -0.83135 -0.68715 -0.67366 -0.63266 Alpha occ. eigenvalues -- -0.61837 -0.60973 -0.60968 -0.52771 -0.51608 Alpha occ. eigenvalues -- -0.51455 -0.50892 -0.50889 -0.50617 -0.50531 Alpha occ. eigenvalues -- -0.50522 -0.50112 -0.49548 -0.46792 -0.46789 Alpha occ. eigenvalues -- -0.45530 -0.44392 -0.44378 -0.43542 -0.43524 Alpha occ. eigenvalues -- -0.42368 -0.36417 -0.36404 -0.36390 -0.36385 Alpha occ. eigenvalues -- -0.36132 -0.35176 -0.35008 -0.34993 -0.34983 Alpha occ. eigenvalues -- -0.34972 -0.34616 -0.34613 -0.30843 -0.30831 Alpha occ. eigenvalues -- -0.30547 Alpha virt. eigenvalues -- -0.21964 -0.19655 -0.17587 -0.17579 -0.14069 Alpha virt. eigenvalues -- -0.13984 -0.11905 -0.11861 -0.11837 -0.10911 Alpha virt. eigenvalues -- -0.07278 -0.06281 -0.06274 -0.05361 -0.03922 Alpha virt. eigenvalues -- -0.02480 0.01478 0.01485 0.02516 0.03462 Alpha virt. eigenvalues -- 0.18189 0.19256 0.21187 0.21447 0.21701 Alpha virt. eigenvalues -- 0.26148 0.26322 0.26707 0.26738 0.28626 Alpha virt. eigenvalues -- 0.30652 0.31522 0.33867 0.33923 0.35437 Alpha virt. eigenvalues -- 0.40726 0.41486 0.42730 0.44905 0.45977 Alpha virt. eigenvalues -- 0.47133 0.49728 0.50313 0.50572 0.52758 Alpha virt. eigenvalues -- 0.54120 0.54145 0.55945 0.61062 0.61149 Alpha virt. eigenvalues -- 0.62857 0.62956 0.65292 0.65814 0.66741 Alpha virt. eigenvalues -- 0.66950 0.67044 0.67644 0.67831 0.69879 Alpha virt. eigenvalues -- 0.70127 0.70325 0.71123 0.71553 0.72166 Alpha virt. eigenvalues -- 0.72924 0.73987 0.75261 0.76717 0.76870 Alpha virt. eigenvalues -- 0.77191 0.77593 0.78012 0.78180 0.79932 Alpha virt. eigenvalues -- 0.80685 0.83195 0.86043 0.87142 0.89789 Alpha virt. eigenvalues -- 0.90168 1.12410 1.16220 1.16349 1.62283 Alpha virt. eigenvalues -- 1.72365 1.72476 1.73708 5.75596 5.80066 Alpha virt. eigenvalues -- 5.89802 6.06601 6.17132 7.58821 10.91498 Alpha virt. eigenvalues -- 14.86472 16.08706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.887561 0.074237 0.073257 -0.030707 -0.032381 -0.033552 2 P 0.074237 4.075045 -0.004394 0.170081 0.168140 0.167411 3 P 0.073257 -0.004394 4.075571 0.000016 0.000016 0.000020 4 Cl -0.030707 0.170081 0.000016 7.033861 -0.019441 -0.019334 5 Cl -0.032381 0.168140 0.000016 -0.019441 7.039135 -0.019305 6 Cl -0.033552 0.167411 0.000020 -0.019334 -0.019305 7.042948 7 Cl -0.032209 0.000016 0.168416 0.000000 0.000000 0.000000 8 Cl -0.032030 0.000016 0.167747 0.000000 0.000000 0.000000 9 Cl -0.031777 0.000020 0.169647 0.000000 0.000000 0.000000 10 C 0.050795 -0.005470 -0.002933 0.000044 0.001328 0.001223 11 C 0.032022 -0.005710 -0.003192 0.000378 0.000079 0.003356 12 C 0.011813 -0.002880 -0.005279 0.003708 0.000174 0.000187 13 C 0.033841 -0.003038 -0.005204 0.000340 0.002765 0.000071 14 O 0.003396 -0.000958 -0.001014 -0.000203 0.000000 0.000000 15 O 0.004482 -0.000905 -0.000874 0.000003 0.000000 -0.000136 16 O 0.004560 -0.000858 -0.000906 0.000003 -0.000030 0.000000 17 O 0.005401 -0.000806 -0.000782 0.000000 0.000020 0.000020 7 8 9 10 11 12 1 Mo -0.032209 -0.032030 -0.031777 0.050795 0.032022 0.011813 2 P 0.000016 0.000016 0.000020 -0.005470 -0.005710 -0.002880 3 P 0.168416 0.167747 0.169647 -0.002933 -0.003192 -0.005279 4 Cl 0.000000 0.000000 0.000000 0.000044 0.000378 0.003708 5 Cl 0.000000 0.000000 0.000000 0.001328 0.000079 0.000174 6 Cl 0.000000 0.000000 0.000000 0.001223 0.003356 0.000187 7 Cl 7.037825 -0.019404 -0.019410 0.001027 0.000065 0.000191 8 Cl -0.019404 7.039784 -0.019334 0.001014 0.002855 0.000202 9 Cl -0.019410 -0.019334 7.037265 0.000036 0.000301 0.004224 10 C 0.001027 0.001014 0.000036 5.244832 0.007601 -0.010264 11 C 0.000065 0.002855 0.000301 0.007601 5.269689 0.003267 12 C 0.000191 0.000202 0.004224 -0.010264 0.003267 5.295435 13 C 0.003384 0.000078 0.000336 0.007464 -0.010204 0.003366 14 O 0.000000 0.000000 -0.000534 0.000018 -0.000280 0.596238 15 O 0.000000 -0.000039 0.000004 -0.000228 0.593821 -0.000363 16 O -0.000079 0.000000 0.000004 -0.000231 0.000016 -0.000368 17 O 0.000021 0.000022 0.000000 0.591895 -0.000320 0.000016 13 14 15 16 17 1 Mo 0.033841 0.003396 0.004482 0.004560 0.005401 2 P -0.003038 -0.000958 -0.000905 -0.000858 -0.000806 3 P -0.005204 -0.001014 -0.000874 -0.000906 -0.000782 4 Cl 0.000340 -0.000203 0.000003 0.000003 0.000000 5 Cl 0.002765 0.000000 0.000000 -0.000030 0.000020 6 Cl 0.000071 0.000000 -0.000136 0.000000 0.000020 7 Cl 0.003384 0.000000 0.000000 -0.000079 0.000021 8 Cl 0.000078 0.000000 -0.000039 0.000000 0.000022 9 Cl 0.000336 -0.000534 0.000004 0.000004 0.000000 10 C 0.007464 0.000018 -0.000228 -0.000231 0.591895 11 C -0.010204 -0.000280 0.593821 0.000016 -0.000320 12 C 0.003366 0.596238 -0.000363 -0.000368 0.000016 13 C 5.268218 -0.000288 0.000016 0.593315 -0.000315 14 O -0.000288 7.481982 0.000024 0.000025 0.000000 15 O 0.000016 0.000024 7.486774 0.000000 0.000024 16 O 0.593315 0.000025 0.000000 7.488015 0.000023 17 O -0.000315 0.000000 0.000024 0.000023 7.492113 Mulliken atomic charges: 1 1 Mo 0.011289 2 P 0.370053 3 P 0.369889 4 Cl -0.138749 5 Cl -0.140498 6 Cl -0.142908 7 Cl -0.139843 8 Cl -0.140909 9 Cl -0.140782 10 C 0.111849 11 C 0.106255 12 C 0.100332 13 C 0.105854 14 O -0.078405 15 O -0.082603 16 O -0.083489 17 O -0.087334 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.011289 2 P 0.370053 3 P 0.369889 4 Cl -0.138749 5 Cl -0.140498 6 Cl -0.142908 7 Cl -0.139843 8 Cl -0.140909 9 Cl -0.140782 10 C 0.111849 11 C 0.106255 12 C 0.100332 13 C 0.105854 14 O -0.078405 15 O -0.082603 16 O -0.083489 17 O -0.087334 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4919.8754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0065 Y= -0.0637 Z= 0.0460 Tot= 0.0788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.4000 YY= -173.6207 ZZ= -173.5026 XY= -0.2741 XZ= -0.1222 YZ= 0.0134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5589 YY= 5.2204 ZZ= 5.3385 XY= -0.2741 XZ= -0.1222 YZ= 0.0134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1019 YYY= -2.2773 ZZZ= -1.9135 XYY= -0.0591 XXY= -0.2682 XXZ= 0.6842 XZZ= 0.0142 YZZ= 1.7536 YYZ= 1.3597 XYZ= 0.1058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7444.5541 YYYY= -2154.6727 ZZZZ= -2151.3609 XXXY= 0.1693 XXXZ= -0.7763 YYYX= -1.2293 YYYZ= 7.6651 ZZZX= -0.5332 ZZZY= -7.5101 XXYY= -1558.4467 XXZZ= -1556.4005 YYZZ= -780.0646 XXYZ= 0.1233 YYXZ= -0.1435 ZZXY= -1.7856 N-N= 9.640122553821D+02 E-N=-3.329919118554D+03 KE= 5.105466492010D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000091816 -0.000146135 -0.001117650 2 15 -0.031749195 0.000042500 0.001171077 3 15 0.031820576 -0.001051185 0.001675153 4 17 0.013721871 0.019514822 -0.010840412 5 17 0.014702866 -0.000796424 0.022253455 6 17 0.013422516 -0.019088640 -0.012231314 7 17 -0.014701121 -0.000022580 0.022253425 8 17 -0.014320881 -0.018786265 -0.012018952 9 17 -0.012435054 0.019911321 -0.011120600 10 6 0.000227564 0.023662257 -0.012915488 11 6 0.000350539 0.014497888 0.024748777 12 6 -0.000355493 -0.026267970 0.014451589 13 6 -0.000374540 -0.013076751 -0.024967251 14 8 -0.000847567 0.038039668 -0.020907456 15 8 0.000512623 -0.020741082 -0.036731122 16 8 -0.000458084 0.020037788 0.036682802 17 8 0.000575195 -0.035729214 0.019613965 ------------------------------------------------------------------- Cartesian Forces: Max 0.038039668 RMS 0.018000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043414797 RMS 0.012308496 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02899 0.02946 0.03142 Eigenvalues --- 0.03190 0.04436 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04436 0.04436 0.04436 0.06421 Eigenvalues --- 0.06421 0.10135 0.10199 0.10199 0.11444 Eigenvalues --- 0.11444 0.11454 0.11454 0.11456 0.11456 Eigenvalues --- 0.13713 0.13713 0.13714 0.13714 0.17739 Eigenvalues --- 0.18064 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08663 1.08663 1.08668 1.08668 RFO step: Lambda=-3.93460650D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04579083 RMS(Int)= 0.00009054 Iteration 2 RMS(Cart)= 0.00020777 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68780 -0.01009 0.00000 -0.04604 -0.04604 4.64176 R2 4.68780 -0.00964 0.00000 -0.04394 -0.04394 4.64386 R3 3.98462 -0.01381 0.00000 -0.05045 -0.05045 3.93416 R4 3.98458 -0.01352 0.00000 -0.04937 -0.04937 3.93521 R5 3.98462 -0.01345 0.00000 -0.04911 -0.04911 3.93551 R6 3.98458 -0.01363 0.00000 -0.04978 -0.04978 3.93480 R7 4.54167 -0.02619 0.00000 -0.10970 -0.10970 4.43197 R8 4.54182 -0.02664 0.00000 -0.11160 -0.11160 4.43022 R9 4.54251 -0.02633 0.00000 -0.11035 -0.11035 4.43216 R10 4.54167 -0.02663 0.00000 -0.11154 -0.11154 4.43013 R11 4.54182 -0.02647 0.00000 -0.11087 -0.11087 4.43095 R12 4.54251 -0.02598 0.00000 -0.10887 -0.10887 4.43364 R13 2.25357 -0.04076 0.00000 -0.02333 -0.02333 2.23024 R14 2.25355 -0.04218 0.00000 -0.02415 -0.02415 2.22941 R15 2.25357 -0.04341 0.00000 -0.02485 -0.02485 2.22872 R16 2.25355 -0.04180 0.00000 -0.02393 -0.02393 2.22963 A1 1.55877 0.00008 0.00000 -0.00085 -0.00087 1.55790 A2 1.56005 0.00107 0.00000 0.00232 0.00231 1.56236 A3 1.58282 -0.00115 0.00000 -0.00153 -0.00151 1.58131 A4 1.58154 -0.00094 0.00000 -0.00202 -0.00202 1.57952 A5 1.58282 -0.00178 0.00000 -0.00499 -0.00501 1.57781 A6 1.58154 -0.00154 0.00000 -0.00350 -0.00351 1.57804 A7 1.55877 0.00285 0.00000 0.00737 0.00739 1.56616 A8 1.56005 0.00141 0.00000 0.00321 0.00321 1.56326 A9 1.56981 -0.00007 0.00000 -0.00057 -0.00057 1.56924 A10 1.57178 -0.00014 0.00000 -0.00074 -0.00074 1.57104 A11 1.57178 0.00003 0.00000 0.00037 0.00038 1.57216 A12 1.56981 0.00018 0.00000 0.00094 0.00093 1.57074 A13 2.10235 -0.00067 0.00000 -0.00076 -0.00076 2.10159 A14 2.09930 -0.00321 0.00000 -0.00802 -0.00803 2.09127 A15 2.06484 -0.00126 0.00000 -0.00264 -0.00265 2.06219 A16 1.70363 0.00239 0.00000 0.00509 0.00509 1.70872 A17 1.70316 0.00148 0.00000 0.00469 0.00469 1.70785 A18 1.70304 0.00282 0.00000 0.00512 0.00510 1.70814 A19 2.10235 -0.00322 0.00000 -0.00815 -0.00818 2.09417 A20 2.09930 -0.00279 0.00000 -0.00692 -0.00694 2.09236 A21 2.06484 0.00159 0.00000 0.00526 0.00528 2.07012 A22 1.70363 0.00372 0.00000 0.00577 0.00571 1.70934 A23 1.70316 0.00106 0.00000 0.00346 0.00348 1.70663 A24 1.70304 0.00098 0.00000 0.00374 0.00376 1.70680 A25 3.14388 -0.00027 0.00000 -0.00210 -0.00210 3.14177 A26 3.14317 -0.00007 0.00000 -0.00051 -0.00051 3.14266 A27 3.14388 0.00024 0.00000 0.00184 0.00184 3.14572 A28 3.14317 -0.00017 0.00000 -0.00130 -0.00130 3.14187 A29 3.14011 0.00007 0.00000 0.00056 0.00056 3.14067 A30 3.14305 -0.00058 0.00000 -0.00446 -0.00446 3.13858 A31 3.14308 -0.00004 0.00000 -0.00031 -0.00031 3.14277 A32 3.14015 -0.00044 0.00000 -0.00340 -0.00340 3.13675 D1 3.14159 -0.00020 0.00000 -0.00122 -0.00121 3.14038 D2 1.02247 0.00012 0.00000 0.00002 0.00001 1.02249 D3 -1.05803 0.00015 0.00000 0.00250 0.00250 -1.05553 D4 -1.57165 -0.00028 0.00000 -0.00180 -0.00180 -1.57346 D5 2.59242 0.00004 0.00000 -0.00057 -0.00058 2.59184 D6 0.51191 0.00007 0.00000 0.00191 0.00191 0.51382 D7 0.00000 -0.00023 0.00000 -0.00139 -0.00138 -0.00138 D8 -2.11912 0.00009 0.00000 -0.00015 -0.00016 -2.11928 D9 2.08356 0.00013 0.00000 0.00233 0.00233 2.08589 D10 1.56994 -0.00007 0.00000 -0.00049 -0.00049 1.56945 D11 -0.54918 0.00025 0.00000 0.00074 0.00073 -0.54844 D12 -2.62969 0.00028 0.00000 0.00323 0.00322 -2.62646 D13 2.08356 0.00061 0.00000 0.00377 0.00375 2.08731 D14 -2.08051 -0.00072 0.00000 -0.00595 -0.00593 -2.08644 D15 0.00000 -0.00010 0.00000 -0.00079 -0.00079 -0.00079 D16 -0.03556 0.00031 0.00000 0.00302 0.00302 -0.03254 D17 2.08356 -0.00103 0.00000 -0.00670 -0.00666 2.07690 D18 -2.11912 -0.00040 0.00000 -0.00154 -0.00153 -2.12065 D19 -2.11606 0.00117 0.00000 0.00835 0.00833 -2.10773 D20 0.00305 -0.00016 0.00000 -0.00137 -0.00135 0.00170 D21 2.08356 0.00046 0.00000 0.00379 0.00378 2.08734 D22 -1.05803 0.00017 0.00000 0.00296 0.00296 -1.05507 D23 1.06109 -0.00029 0.00000 -0.00378 -0.00378 1.05731 D24 -3.14159 0.00009 0.00000 0.00038 0.00038 -3.14121 D25 -2.62797 0.00028 0.00000 0.00362 0.00361 -2.62436 D26 -0.50886 -0.00019 0.00000 -0.00312 -0.00313 -0.51198 D27 1.57165 0.00019 0.00000 0.00104 0.00103 1.57268 D28 2.08356 0.00020 0.00000 0.00313 0.00314 2.08670 D29 -2.08051 -0.00027 0.00000 -0.00361 -0.00360 -2.08411 D30 0.00000 0.00012 0.00000 0.00055 0.00056 0.00056 D31 0.51362 0.00007 0.00000 0.00231 0.00230 0.51592 D32 2.63274 -0.00040 0.00000 -0.00443 -0.00444 2.62830 D33 -1.56994 -0.00002 0.00000 -0.00027 -0.00028 -1.57022 Item Value Threshold Converged? Maximum Force 0.043415 0.000450 NO RMS Force 0.012308 0.000300 NO Maximum Displacement 0.138599 0.001800 NO RMS Displacement 0.045755 0.001200 NO Predicted change in Energy=-1.896400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000425 -0.005883 0.003096 2 15 0 -2.455854 -0.019195 0.001302 3 15 0 2.457695 0.021492 0.000462 4 17 0 -3.634177 -1.797818 0.975196 5 17 0 -3.620673 0.064432 -2.031497 6 17 0 -3.572858 1.736123 1.083911 7 17 0 3.626891 0.058205 -2.031160 8 17 0 3.607743 1.764135 1.067453 9 17 0 3.602221 -1.769800 0.993385 10 6 0 -0.035556 1.816725 -1.002380 11 6 0 -0.023930 1.002407 1.824978 12 6 0 0.031472 -1.829021 1.009249 13 6 0 0.025378 -1.011674 -1.819909 14 8 0 0.044192 -2.862058 1.578133 15 8 0 -0.036460 1.571265 2.858446 16 8 0 0.039229 -1.585426 -2.850785 17 8 0 -0.055743 2.850351 -1.571645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.456316 0.000000 3 P 2.457423 4.913717 0.000000 4 Cl 4.167294 2.345296 6.432021 0.000000 5 Cl 4.154139 2.344370 6.409155 3.536716 0.000000 6 Cl 4.119600 2.345396 6.362499 3.536145 3.535903 7 Cl 4.158552 6.413788 2.344325 8.075029 7.247567 8 Cl 4.156749 6.409691 2.344757 8.071023 8.046272 9 Cl 4.130981 6.383503 2.346180 7.236475 8.042669 10 C 2.081869 3.199347 3.231850 5.470448 4.121005 11 C 2.082426 3.206823 3.232571 4.647286 5.356189 12 C 2.082580 3.237007 3.213815 3.665939 5.115610 13 C 2.082206 3.233935 3.208948 4.671506 3.807422 14 O 3.261962 4.101036 4.077855 3.876408 5.918194 15 O 3.262175 4.067714 4.097643 5.276449 6.247294 16 O 3.262069 4.100356 4.069493 5.308215 4.097335 17 O 3.262061 4.058200 4.097724 6.395081 4.547696 6 7 8 9 10 6 Cl 0.000000 7 Cl 8.022185 0.000000 8 Cl 7.180674 3.537226 0.000000 9 Cl 7.986329 3.534132 3.534715 0.000000 10 C 4.107507 4.190978 4.190538 5.484493 0.000000 11 C 3.698974 5.393497 3.787231 4.639574 2.942312 12 C 5.070209 5.072746 5.069898 3.571275 4.164446 13 C 5.378649 3.762999 5.373576 4.613370 2.944810 14 O 5.871165 5.864356 5.861856 3.767563 5.343821 15 O 3.960084 6.294263 4.065104 5.280262 3.868621 16 O 6.289809 4.030461 6.269485 5.244668 3.872573 17 O 4.545721 4.644247 4.643904 6.426965 1.180192 11 12 13 14 15 11 C 0.000000 12 C 2.947111 0.000000 13 C 4.164631 2.944865 0.000000 14 O 3.872940 1.179389 3.869234 0.000000 15 O 1.179752 3.871187 5.344381 4.615199 0.000000 16 O 5.344495 3.867721 1.179868 4.609244 6.524243 17 O 3.866905 5.344637 3.870847 6.524011 4.611089 16 17 16 O 0.000000 17 O 4.617504 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 0.000089 -0.007912 -0.001331 2 15 0 2.456389 -0.016531 -0.002404 3 15 0 -2.457235 0.010929 0.010364 4 17 0 3.639051 -1.109054 -1.707725 5 17 0 3.619873 -0.915401 1.823634 6 17 0 3.570267 2.044690 -0.109760 7 17 0 -3.627660 -0.932280 1.809341 8 17 0 -3.610385 2.049920 -0.092803 9 17 0 -3.597378 -1.087303 -1.721259 10 6 0 0.031616 1.110021 1.754633 11 6 0 0.023332 1.750161 -1.117188 12 6 0 -0.026502 -1.125976 -1.758136 13 6 0 -0.023758 -1.764329 1.116708 14 8 0 -0.036699 -1.760083 -2.752502 15 8 0 0.035238 2.744713 -1.751648 16 8 0 -0.036973 -2.761936 1.746545 17 8 0 0.049279 1.744474 2.749626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2866431 0.1266404 0.1266082 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 978.1468726234 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= 3158 LenP2D= 12171. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.562447091 A.U. after 17 cycles Convg = 0.5800D-09 -V/T = 2.2203 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12171. 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 -0.000087949 0.000441466 -0.001104089 2 15 -0.025209797 -0.000018763 0.000964361 3 15 0.025286162 -0.000976149 0.001366337 4 17 0.009957972 0.013781643 -0.007683003 5 17 0.010628701 -0.000550828 0.015735140 6 17 0.009650609 -0.013476702 -0.008697903 7 17 -0.010660968 0.000081228 0.015729552 8 17 -0.010402210 -0.013262300 -0.008589068 9 17 -0.009070263 0.014041842 -0.007837002 10 6 0.000350313 0.009334405 -0.005123056 11 6 0.000474833 0.005689402 0.010051086 12 6 -0.000565806 -0.010658558 0.005850701 13 6 -0.000362519 -0.005356935 -0.009991615 14 8 -0.000205581 0.015877502 -0.008715443 15 8 0.000174876 -0.008595660 -0.015279327 16 8 -0.000185874 0.008362869 0.015243530 17 8 0.000227500 -0.014714462 0.008079799 ------------------------------------------------------------------- Cartesian Forces: Max 0.025286162 RMS 0.010041969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018947342 RMS 0.006668168 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.08D-02 DEPred=-1.90D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0159D-01 Trust test= 1.10D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02940 0.02987 0.03149 Eigenvalues --- 0.03208 0.04436 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04436 0.04436 0.04437 0.06419 Eigenvalues --- 0.06422 0.07485 0.10136 0.10199 0.10345 Eigenvalues --- 0.11444 0.11448 0.11454 0.11455 0.11456 Eigenvalues --- 0.13713 0.13714 0.13714 0.14677 0.17854 Eigenvalues --- 0.18122 0.24866 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25010 1.08662 1.08666 1.08668 1.13233 RFO step: Lambda=-3.59139929D-03 EMin= 2.29999998D-03 Quartic linear search produced a step of 1.36808. Iteration 1 RMS(Cart)= 0.07267875 RMS(Int)= 0.00181268 Iteration 2 RMS(Cart)= 0.00188733 RMS(Int)= 0.00014676 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00014675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64176 -0.00503 -0.06298 0.02674 -0.03624 4.60552 R2 4.64386 -0.00485 -0.06012 0.02439 -0.03573 4.60812 R3 3.93416 -0.00615 -0.06902 0.03611 -0.03291 3.90125 R4 3.93521 -0.00599 -0.06754 0.03579 -0.03175 3.90346 R5 3.93551 -0.00596 -0.06719 0.03549 -0.03170 3.90381 R6 3.93480 -0.00606 -0.06811 0.03580 -0.03231 3.90249 R7 4.43197 -0.01865 -0.15008 -0.05314 -0.20322 4.22875 R8 4.43022 -0.01894 -0.15268 -0.05363 -0.20631 4.22391 R9 4.43216 -0.01870 -0.15097 -0.05255 -0.20352 4.22864 R10 4.43013 -0.01895 -0.15259 -0.05383 -0.20642 4.22371 R11 4.43095 -0.01887 -0.15168 -0.05421 -0.20589 4.22506 R12 4.43364 -0.01846 -0.14894 -0.05217 -0.20111 4.23253 R13 2.23024 -0.01679 -0.03192 0.01206 -0.01986 2.21038 R14 2.22941 -0.01753 -0.03303 0.01214 -0.02089 2.20852 R15 2.22872 -0.01811 -0.03400 0.01234 -0.02166 2.20707 R16 2.22963 -0.01739 -0.03273 0.01200 -0.02074 2.20889 A1 1.55790 0.00006 -0.00119 -0.00171 -0.00313 1.55478 A2 1.56236 0.00100 0.00316 0.00385 0.00701 1.56938 A3 1.58131 -0.00056 -0.00206 0.00284 0.00101 1.58232 A4 1.57952 -0.00079 -0.00276 -0.00261 -0.00534 1.57418 A5 1.57781 -0.00166 -0.00686 -0.00773 -0.01482 1.56299 A6 1.57804 -0.00125 -0.00480 -0.00302 -0.00782 1.57022 A7 1.56616 0.00215 0.01011 0.00660 0.01693 1.58309 A8 1.56326 0.00103 0.00439 0.00180 0.00622 1.56947 A9 1.56924 0.00007 -0.00078 0.00360 0.00279 1.57203 A10 1.57104 -0.00003 -0.00101 0.00230 0.00132 1.57236 A11 1.57216 -0.00007 0.00052 -0.00304 -0.00247 1.56969 A12 1.57074 0.00003 0.00127 -0.00286 -0.00163 1.56911 A13 2.10159 -0.00063 -0.00104 -0.00036 -0.00136 2.10023 A14 2.09127 -0.00304 -0.01099 -0.01333 -0.02444 2.06683 A15 2.06219 -0.00117 -0.00363 -0.00379 -0.00752 2.05467 A16 1.70872 0.00228 0.00697 0.00790 0.01487 1.72359 A17 1.70785 0.00139 0.00642 0.00851 0.01498 1.72283 A18 1.70814 0.00262 0.00698 0.00625 0.01300 1.72114 A19 2.09417 -0.00306 -0.01119 -0.01332 -0.02482 2.06935 A20 2.09236 -0.00276 -0.00950 -0.01299 -0.02281 2.06955 A21 2.07012 0.00125 0.00723 0.00764 0.01517 2.08530 A22 1.70934 0.00351 0.00782 0.00595 0.01301 1.72235 A23 1.70663 0.00125 0.00476 0.00957 0.01457 1.72120 A24 1.70680 0.00118 0.00514 0.00906 0.01443 1.72123 A25 3.14177 -0.00013 -0.00288 0.00245 -0.00043 3.14135 A26 3.14266 -0.00003 -0.00070 0.00080 0.00010 3.14275 A27 3.14572 0.00002 0.00252 -0.00676 -0.00424 3.14148 A28 3.14187 -0.00004 -0.00178 0.00362 0.00184 3.14371 A29 3.14067 0.00003 0.00077 -0.00071 0.00007 3.14074 A30 3.13858 -0.00028 -0.00610 0.00541 -0.00070 3.13789 A31 3.14277 -0.00004 -0.00043 -0.00066 -0.00109 3.14168 A32 3.13675 -0.00018 -0.00464 0.00569 0.00104 3.13779 D1 3.14038 -0.00019 -0.00166 -0.00251 -0.00414 3.13624 D2 1.02249 0.00007 0.00002 -0.00056 -0.00059 1.02190 D3 -1.05553 0.00015 0.00342 0.00620 0.00963 -1.04590 D4 -1.57346 -0.00014 -0.00247 0.00106 -0.00144 -1.57489 D5 2.59184 0.00012 -0.00079 0.00301 0.00211 2.59395 D6 0.51382 0.00020 0.00261 0.00976 0.01233 0.52615 D7 -0.00138 -0.00019 -0.00189 -0.00196 -0.00384 -0.00522 D8 -2.11928 0.00007 -0.00021 -0.00002 -0.00028 -2.11956 D9 2.08589 0.00014 0.00319 0.00674 0.00994 2.09583 D10 1.56945 -0.00017 -0.00067 -0.00482 -0.00552 1.56393 D11 -0.54844 0.00009 0.00101 -0.00288 -0.00196 -0.55041 D12 -2.62646 0.00016 0.00441 0.00388 0.00826 -2.61821 D13 2.08731 0.00054 0.00513 0.00832 0.01323 2.10054 D14 -2.08644 -0.00075 -0.00811 -0.01392 -0.02179 -2.10823 D15 -0.00079 -0.00012 -0.00109 -0.00270 -0.00378 -0.00458 D16 -0.03254 0.00032 0.00413 0.00839 0.01244 -0.02010 D17 2.07690 -0.00098 -0.00912 -0.01386 -0.02259 2.05431 D18 -2.12065 -0.00034 -0.00209 -0.00263 -0.00458 -2.12522 D19 -2.10773 0.00114 0.01139 0.01955 0.03067 -2.07706 D20 0.00170 -0.00016 -0.00185 -0.00269 -0.00435 -0.00265 D21 2.08734 0.00048 0.00518 0.00853 0.01366 2.10100 D22 -1.05507 0.00024 0.00405 0.00890 0.01297 -1.04210 D23 1.05731 -0.00028 -0.00517 -0.00874 -0.01389 1.04342 D24 -3.14121 0.00007 0.00052 -0.00015 0.00040 -3.14081 D25 -2.62436 0.00020 0.00494 0.00537 0.01023 -2.61413 D26 -0.51198 -0.00033 -0.00428 -0.01226 -0.01664 -0.52862 D27 1.57268 0.00002 0.00141 -0.00368 -0.00235 1.57034 D28 2.08670 0.00024 0.00429 0.00835 0.01267 2.09937 D29 -2.08411 -0.00028 -0.00493 -0.00928 -0.01419 -2.09830 D30 0.00056 0.00007 0.00076 -0.00070 0.00010 0.00065 D31 0.51592 0.00023 0.00315 0.01127 0.01435 0.53027 D32 2.62830 -0.00029 -0.00607 -0.00637 -0.01251 2.61579 D33 -1.57022 0.00006 -0.00038 0.00222 0.00177 -1.56844 Item Value Threshold Converged? Maximum Force 0.018947 0.000450 NO RMS Force 0.006668 0.000300 NO Maximum Displacement 0.247661 0.001800 NO RMS Displacement 0.073554 0.001200 NO Predicted change in Energy=-1.582533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000354 -0.022007 0.013836 2 15 0 -2.436735 -0.014155 0.000650 3 15 0 2.438423 0.023387 0.003299 4 17 0 -3.577336 -1.706648 0.918287 5 17 0 -3.489617 0.077351 -1.968910 6 17 0 -3.477772 1.686290 1.016535 7 17 0 3.497573 0.091466 -1.963729 8 17 0 3.480684 1.727792 1.007050 9 17 0 3.576265 -1.663753 0.938922 10 6 0 -0.021493 1.785536 -0.983299 11 6 0 -0.009162 0.973418 1.823765 12 6 0 0.012937 -1.830950 1.011390 13 6 0 0.013899 -1.022193 -1.792851 14 8 0 0.020185 -2.853695 1.575304 15 8 0 -0.013202 1.533714 2.849388 16 8 0 0.019153 -1.591323 -2.813820 17 8 0 -0.034161 2.810027 -1.547582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.437137 0.000000 3 P 2.438514 4.875303 0.000000 4 Cl 4.056588 2.237758 6.326102 0.000000 5 Cl 4.015102 2.235196 6.247733 3.395034 0.000000 6 Cl 4.002629 2.237698 6.228423 3.395820 3.391416 7 Cl 4.019227 6.251876 2.235092 7.848157 6.987206 8 Cl 4.020070 6.250045 2.235804 7.849770 7.756635 9 Cl 4.042061 6.305371 2.239758 7.153760 7.836684 10 C 2.064453 3.168664 3.182724 5.334360 3.989637 11 C 2.065624 3.192516 3.194891 4.553516 5.225025 12 C 2.065805 3.212979 3.215244 3.593630 4.979125 13 C 2.065109 3.199749 3.193384 4.551452 3.676223 14 O 3.233734 4.071729 4.073902 3.832694 5.785429 15 O 3.234317 4.047804 4.048676 5.189619 6.117388 16 O 3.233999 4.054638 4.049236 5.184270 3.976155 17 O 3.234135 4.018132 4.035376 6.247795 4.425518 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.751186 0.000000 8 Cl 6.958586 3.391663 0.000000 9 Cl 7.809498 3.392988 3.393575 0.000000 10 C 3.994377 4.026778 4.028655 5.341946 0.000000 11 C 3.631950 5.236425 3.662667 4.537941 2.922207 12 C 4.955407 4.968874 4.968896 3.567985 4.130247 13 C 5.236439 3.661341 5.236454 4.534825 2.922322 14 O 5.758419 5.769832 5.769575 3.803506 5.298174 15 O 3.922483 6.129578 3.954632 5.172809 3.840959 16 O 6.135377 3.956494 6.131702 5.171206 3.841307 17 O 4.438010 4.476259 4.477891 6.263592 1.169683 11 12 13 14 15 11 C 0.000000 12 C 2.919747 0.000000 13 C 4.130727 2.918537 0.000000 14 O 3.835282 1.167929 3.833915 0.000000 15 O 1.168696 3.834043 5.299413 4.568782 0.000000 16 O 5.299613 3.832713 1.168895 4.567055 6.468294 17 O 3.839236 5.299927 3.840361 6.467852 4.578510 16 17 16 O 0.000000 17 O 4.580184 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 -0.000303 0.030158 -0.004059 2 15 0 -2.437329 0.007692 0.002122 3 15 0 2.437958 -0.004742 0.000084 4 17 0 -3.585902 1.864871 -0.486985 5 17 0 -3.491197 -0.556597 1.890782 6 17 0 -3.468880 -1.405902 -1.392492 7 17 0 3.495975 -0.535545 1.895995 8 17 0 3.489688 -1.415084 -1.379634 9 17 0 3.567839 1.862465 -0.503327 10 6 0 -0.013632 -1.963304 0.532504 11 6 0 -0.003367 -0.504239 -1.999357 12 6 0 0.003756 2.025035 -0.540712 13 6 0 0.006769 0.569971 1.989236 14 8 0 0.006183 3.152884 -0.844042 15 8 0 -0.003771 -0.803390 -3.129117 16 8 0 0.008344 0.878818 3.116590 17 8 0 -0.021471 -3.092962 0.835766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3009537 0.1329148 0.1328810 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 996.0878496019 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575642728 A.U. after 21 cycles Convg = 0.2484D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12254. 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 -0.000119734 0.000180049 -0.000274786 2 15 -0.001382601 -0.000214810 0.000748033 3 15 0.001397792 -0.001257013 0.000863841 4 17 0.000038979 -0.001272641 0.000615632 5 17 0.000209088 0.000154223 -0.001933841 6 17 0.000078516 0.001439447 0.000639742 7 17 -0.000262963 0.000350610 -0.001965897 8 17 -0.000324320 0.001750052 0.000696766 9 17 0.000069404 -0.001033925 0.000569760 10 6 0.000496816 -0.007403560 0.004128617 11 6 0.000095255 -0.004107784 -0.007808681 12 6 0.000211566 0.008017123 -0.004397670 13 6 -0.000392541 0.004365983 0.007423920 14 8 -0.000089641 -0.006693551 0.003683799 15 8 -0.000016017 0.003304805 0.006527921 16 8 0.000145817 -0.003667417 -0.006129825 17 8 -0.000155415 0.006088409 -0.003387331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008017123 RMS 0.003265405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007639583 RMS 0.001849401 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.32D-02 DEPred=-1.58D-02 R= 8.34D-01 SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5519D+00 Trust test= 8.34D-01 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02989 0.03123 0.03187 Eigenvalues --- 0.03341 0.04436 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04436 0.04436 0.04438 0.06420 Eigenvalues --- 0.06422 0.09591 0.10136 0.10199 0.10649 Eigenvalues --- 0.11445 0.11449 0.11454 0.11455 0.11460 Eigenvalues --- 0.13713 0.13714 0.13714 0.14580 0.17855 Eigenvalues --- 0.18647 0.24779 0.24989 0.24990 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25052 1.08663 1.08665 1.08668 1.16623 RFO step: Lambda=-4.66567648D-04 EMin= 2.29999885D-03 Quartic linear search produced a step of -0.05215. Iteration 1 RMS(Cart)= 0.01555291 RMS(Int)= 0.00009343 Iteration 2 RMS(Cart)= 0.00016400 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60552 0.00106 0.00189 0.00583 0.00772 4.61324 R2 4.60812 0.00088 0.00186 0.00430 0.00616 4.61428 R3 3.90125 -0.00151 0.00172 -0.01403 -0.01232 3.88893 R4 3.90346 -0.00151 0.00166 -0.01391 -0.01226 3.89121 R5 3.90381 -0.00150 0.00165 -0.01385 -0.01220 3.89160 R6 3.90249 -0.00147 0.00169 -0.01370 -0.01201 3.89048 R7 4.22875 0.00120 0.01060 -0.00344 0.00716 4.23591 R8 4.22391 0.00161 0.01076 -0.00022 0.01054 4.23445 R9 4.22864 0.00135 0.01061 -0.00222 0.00839 4.23703 R10 4.22371 0.00162 0.01077 -0.00018 0.01058 4.23429 R11 4.22506 0.00150 0.01074 -0.00112 0.00962 4.23468 R12 4.23253 0.00105 0.01049 -0.00449 0.00600 4.23853 R13 2.21038 0.00697 0.00104 0.00479 0.00583 2.21621 R14 2.20852 0.00731 0.00109 0.00504 0.00613 2.21464 R15 2.20707 0.00764 0.00113 0.00528 0.00641 2.21348 R16 2.20889 0.00714 0.00108 0.00490 0.00598 2.21487 A1 1.55478 -0.00004 0.00016 -0.00198 -0.00184 1.55294 A2 1.56938 0.00022 -0.00037 0.00147 0.00112 1.57049 A3 1.58232 0.00069 -0.00005 0.00428 0.00426 1.58658 A4 1.57418 -0.00040 0.00028 -0.00209 -0.00181 1.57237 A5 1.56299 -0.00114 0.00077 -0.00665 -0.00590 1.55709 A6 1.57022 -0.00008 0.00041 -0.00034 0.00007 1.57029 A7 1.58309 0.00048 -0.00088 0.00435 0.00349 1.58658 A8 1.56947 0.00027 -0.00032 0.00105 0.00072 1.57020 A9 1.57203 0.00010 -0.00015 0.00149 0.00135 1.57338 A10 1.57236 0.00007 -0.00007 0.00113 0.00106 1.57342 A11 1.56969 -0.00011 0.00013 -0.00154 -0.00141 1.56828 A12 1.56911 -0.00007 0.00008 -0.00109 -0.00101 1.56811 A13 2.10023 -0.00098 0.00007 -0.00207 -0.00200 2.09823 A14 2.06683 -0.00210 0.00127 -0.01111 -0.00986 2.05697 A15 2.05467 -0.00116 0.00039 -0.00437 -0.00399 2.05068 A16 1.72359 0.00196 -0.00078 0.00760 0.00682 1.73042 A17 1.72283 0.00146 -0.00078 0.00941 0.00864 1.73147 A18 1.72114 0.00201 -0.00068 0.00533 0.00462 1.72576 A19 2.06935 -0.00221 0.00129 -0.01165 -0.01041 2.05894 A20 2.06955 -0.00219 0.00119 -0.01133 -0.01020 2.05936 A21 2.08530 -0.00018 -0.00079 0.00428 0.00353 2.08882 A22 1.72235 0.00258 -0.00068 0.00353 0.00273 1.72508 A23 1.72120 0.00166 -0.00076 0.01013 0.00940 1.73060 A24 1.72123 0.00162 -0.00075 0.01016 0.00944 1.73067 A25 3.14135 -0.00018 0.00002 -0.00395 -0.00393 3.13742 A26 3.14275 0.00002 -0.00001 0.00042 0.00042 3.14317 A27 3.14148 0.00030 0.00022 0.00634 0.00656 3.14804 A28 3.14371 -0.00024 -0.00010 -0.00517 -0.00527 3.13844 A29 3.14074 0.00005 0.00000 0.00113 0.00112 3.14186 A30 3.13789 -0.00039 0.00004 -0.00859 -0.00856 3.12933 A31 3.14168 0.00001 0.00006 0.00009 0.00015 3.14182 A32 3.13779 -0.00037 -0.00005 -0.00811 -0.00817 3.12963 D1 3.13624 -0.00007 0.00022 0.00262 0.00284 3.13907 D2 1.02190 0.00004 0.00003 0.00433 0.00436 1.02625 D3 -1.04590 0.00005 -0.00050 0.01046 0.00996 -1.03594 D4 -1.57489 0.00004 0.00008 0.00409 0.00416 -1.57073 D5 2.59395 0.00014 -0.00011 0.00580 0.00568 2.59964 D6 0.52615 0.00015 -0.00064 0.01193 0.01129 0.53744 D7 -0.00522 -0.00007 0.00020 0.00256 0.00276 -0.00246 D8 -2.11956 0.00004 0.00001 0.00427 0.00428 -2.11527 D9 2.09583 0.00004 -0.00052 0.01040 0.00989 2.10571 D10 1.56393 -0.00014 0.00029 0.00146 0.00174 1.56568 D11 -0.55041 -0.00003 0.00010 0.00317 0.00326 -0.54714 D12 -2.61821 -0.00003 -0.00043 0.00930 0.00887 -2.60934 D13 2.10054 0.00027 -0.00069 0.00985 0.00913 2.10968 D14 -2.10823 -0.00051 0.00114 -0.01004 -0.00887 -2.11710 D15 -0.00458 -0.00008 0.00020 0.00052 0.00073 -0.00385 D16 -0.02010 0.00020 -0.00065 0.01021 0.00954 -0.01056 D17 2.05431 -0.00059 0.00118 -0.00968 -0.00846 2.04585 D18 -2.12522 -0.00015 0.00024 0.00089 0.00114 -2.12409 D19 -2.07706 0.00070 -0.00160 0.01998 0.01834 -2.05872 D20 -0.00265 -0.00009 0.00023 0.00009 0.00034 -0.00231 D21 2.10100 0.00034 -0.00071 0.01066 0.00994 2.11094 D22 -1.04210 0.00016 -0.00068 0.00589 0.00521 -1.03689 D23 1.04342 -0.00014 0.00072 -0.01038 -0.00965 1.03376 D24 -3.14081 -0.00001 -0.00002 -0.00206 -0.00208 3.14029 D25 -2.61413 0.00006 -0.00053 0.00440 0.00386 -2.61027 D26 -0.52862 -0.00025 0.00087 -0.01187 -0.01100 -0.53962 D27 1.57034 -0.00012 0.00012 -0.00356 -0.00343 1.56691 D28 2.09937 0.00016 -0.00066 0.00594 0.00527 2.10464 D29 -2.09830 -0.00014 0.00074 -0.01033 -0.00959 -2.10789 D30 0.00065 -0.00001 -0.00001 -0.00201 -0.00202 -0.00137 D31 0.53027 0.00023 -0.00075 0.00703 0.00627 0.53654 D32 2.61579 -0.00008 0.00065 -0.00924 -0.00859 2.60720 D33 -1.56844 0.00006 -0.00009 -0.00093 -0.00102 -1.56946 Item Value Threshold Converged? Maximum Force 0.007640 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.045114 0.001800 NO RMS Displacement 0.015664 0.001200 NO Predicted change in Energy=-2.783989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000536 -0.027844 0.019154 2 15 0 -2.440551 -0.010268 0.000356 3 15 0 2.441722 0.023160 0.002707 4 17 0 -3.588085 -1.701501 0.920916 5 17 0 -3.471645 0.079614 -1.987064 6 17 0 -3.471087 1.710164 1.003004 7 17 0 3.477728 0.106127 -1.982363 8 17 0 3.464347 1.751315 0.997354 9 17 0 3.594060 -1.659278 0.936657 10 6 0 -0.015600 1.775161 -0.972819 11 6 0 -0.006888 0.960025 1.825838 12 6 0 0.012403 -1.832182 1.011694 13 6 0 0.010468 -1.024898 -1.782024 14 8 0 0.011605 -2.858589 1.576035 15 8 0 -0.009330 1.512598 2.859326 16 8 0 0.020004 -1.601828 -2.802213 17 8 0 -0.029694 2.802484 -1.538321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.441222 0.000000 3 P 2.441774 4.882387 0.000000 4 Cl 4.061097 2.241548 6.338465 0.000000 5 Cl 4.011545 2.240775 6.239413 3.412078 0.000000 6 Cl 4.005096 2.242141 6.229597 3.414657 3.405760 7 Cl 4.014335 6.242656 2.240691 7.849985 6.949425 8 Cl 4.015006 6.242195 2.240894 7.852681 7.733649 9 Cl 4.051766 6.325538 2.242932 7.182287 7.841943 10 C 2.057935 3.164682 3.171686 5.332548 3.980932 11 C 2.059137 3.193206 3.193307 4.552755 5.226651 12 C 2.059348 3.218564 3.218997 3.604003 4.978564 13 C 2.058752 3.195911 3.192912 4.551183 3.658838 14 O 3.230654 4.075385 4.084765 3.837422 5.784612 15 O 3.231043 4.050144 4.048006 5.186073 6.126056 16 O 3.230777 4.054847 4.046342 5.185551 3.960218 17 O 3.230696 4.011400 4.025830 6.244668 4.411623 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.731196 0.000000 8 Cl 6.935559 3.403754 0.000000 9 Cl 7.827761 3.413336 3.413599 0.000000 10 C 3.981016 4.001025 3.999023 5.335834 0.000000 11 C 3.638741 5.232025 3.655408 4.540729 2.914962 12 C 4.968198 4.972917 4.975699 3.586614 4.117281 13 C 5.230504 3.652567 5.230830 4.542664 2.914760 14 O 5.773301 5.784959 5.788568 3.831597 5.288576 15 O 3.933030 6.130228 3.948463 5.171255 3.841135 16 O 6.134875 3.942730 6.127298 5.172652 3.840835 17 O 4.415279 4.446293 4.443302 6.258149 1.172767 11 12 13 14 15 11 C 0.000000 12 C 2.908543 0.000000 13 C 4.117874 2.908019 0.000000 14 O 3.826820 1.171321 3.826093 0.000000 15 O 1.171939 3.821227 5.289746 4.555716 0.000000 16 O 5.289865 3.820865 1.172060 4.555061 6.461698 17 O 3.835719 5.290036 3.835343 6.461321 4.582960 16 17 16 O 0.000000 17 O 4.582341 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000022 0.040819 -0.001232 2 15 0 -2.440938 0.005140 0.001428 3 15 0 2.441446 -0.000539 -0.000667 4 17 0 -3.597410 1.920953 -0.128077 5 17 0 -3.472664 -0.915160 1.764851 6 17 0 -3.461223 -1.140967 -1.633396 7 17 0 3.476750 -0.903550 1.769478 8 17 0 3.474328 -1.147056 -1.625554 9 17 0 3.584868 1.924062 -0.139392 10 6 0 -0.006573 -2.012054 0.142861 11 6 0 -0.000812 -0.098058 -2.055681 12 6 0 0.002341 2.095121 -0.145293 13 6 0 0.003315 0.190357 2.052079 14 8 0 -0.003889 3.263571 -0.227020 15 8 0 0.000446 -0.166123 -3.225641 16 8 0 0.009022 0.286146 3.220204 17 8 0 -0.015230 -3.181894 0.225215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2999458 0.1330795 0.1329793 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 996.3000117412 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.575957387 A.U. after 17 cycles Convg = 0.3359D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12252. 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 0.000263414 0.000531976 -0.000291683 2 15 -0.001450512 -0.000059101 0.000330690 3 15 0.001505791 -0.000660003 0.000382460 4 17 0.000213333 -0.000042819 0.000034036 5 17 0.000355898 0.000046779 -0.000352208 6 17 0.000266216 0.000127750 0.000023386 7 17 -0.000381788 0.000082460 -0.000368094 8 17 -0.000406162 0.000327878 0.000122638 9 17 -0.000158642 0.000137038 -0.000074518 10 6 -0.000267151 -0.000444127 0.000219960 11 6 0.000137901 -0.000651772 -0.000417116 12 6 -0.000489244 0.000758249 -0.000431763 13 6 0.000172108 -0.000047721 0.000602991 14 8 0.000248827 -0.001199765 0.000666019 15 8 -0.000053524 0.000622934 0.001096131 16 8 -0.000130166 -0.000534458 -0.000999191 17 8 0.000173702 0.001004704 -0.000543738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505791 RMS 0.000542731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001372050 RMS 0.000468905 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.15D-04 DEPred=-2.78D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.4270D+00 1.9168D-01 Trust test= 1.13D+00 RLast= 6.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02874 0.03030 0.03125 Eigenvalues --- 0.03418 0.04407 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04436 0.04436 0.04623 0.06330 Eigenvalues --- 0.06421 0.09577 0.10134 0.10199 0.10704 Eigenvalues --- 0.11394 0.11445 0.11454 0.11454 0.11455 Eigenvalues --- 0.13709 0.13714 0.13714 0.16982 0.17848 Eigenvalues --- 0.18310 0.20833 0.24976 0.24982 0.24991 Eigenvalues --- 0.24994 0.24997 0.25000 0.25000 0.25001 Eigenvalues --- 0.25378 1.08564 1.08665 1.08667 1.10343 RFO step: Lambda=-1.07083746D-04 EMin= 2.29549998D-03 Quartic linear search produced a step of 0.23483. Iteration 1 RMS(Cart)= 0.01717803 RMS(Int)= 0.00009995 Iteration 2 RMS(Cart)= 0.00013393 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61324 0.00061 0.00181 0.00625 0.00806 4.62130 R2 4.61428 0.00056 0.00145 0.00559 0.00704 4.62132 R3 3.88893 0.00065 -0.00289 0.00466 0.00177 3.89071 R4 3.89121 0.00058 -0.00288 0.00409 0.00121 3.89242 R5 3.89160 0.00050 -0.00287 0.00334 0.00047 3.89208 R6 3.89048 0.00063 -0.00282 0.00451 0.00168 3.89216 R7 4.23591 -0.00006 0.00168 -0.00341 -0.00173 4.23418 R8 4.23445 0.00015 0.00248 -0.00115 0.00133 4.23578 R9 4.23703 -0.00001 0.00197 -0.00290 -0.00093 4.23610 R10 4.23429 0.00015 0.00248 -0.00112 0.00136 4.23565 R11 4.23468 0.00012 0.00226 -0.00144 0.00082 4.23550 R12 4.23853 -0.00022 0.00141 -0.00505 -0.00364 4.23489 R13 2.21621 0.00114 0.00137 0.00063 0.00200 2.21821 R14 2.21464 0.00126 0.00144 0.00075 0.00219 2.21683 R15 2.21348 0.00137 0.00151 0.00085 0.00236 2.21583 R16 2.21487 0.00113 0.00140 0.00061 0.00201 2.21688 A1 1.55294 -0.00039 -0.00043 -0.00324 -0.00372 1.54922 A2 1.57049 0.00015 0.00026 0.00102 0.00131 1.57180 A3 1.58658 0.00023 0.00100 0.00234 0.00338 1.58996 A4 1.57237 -0.00012 -0.00043 -0.00077 -0.00119 1.57118 A5 1.55709 -0.00046 -0.00139 -0.00360 -0.00503 1.55206 A6 1.57029 -0.00006 0.00002 -0.00014 -0.00010 1.57019 A7 1.58658 0.00062 0.00082 0.00450 0.00537 1.59195 A8 1.57020 0.00004 0.00017 0.00012 0.00030 1.57049 A9 1.57338 0.00016 0.00032 0.00314 0.00345 1.57683 A10 1.57342 0.00014 0.00025 0.00285 0.00310 1.57652 A11 1.56828 -0.00016 -0.00033 -0.00302 -0.00335 1.56493 A12 1.56811 -0.00015 -0.00024 -0.00296 -0.00319 1.56491 A13 2.09823 -0.00017 -0.00047 0.00047 0.00001 2.09824 A14 2.05697 -0.00100 -0.00232 -0.00620 -0.00855 2.04842 A15 2.05068 -0.00043 -0.00094 -0.00214 -0.00309 2.04759 A16 1.73042 0.00074 0.00160 0.00369 0.00529 1.73571 A17 1.73147 0.00040 0.00203 0.00389 0.00593 1.73740 A18 1.72576 0.00090 0.00109 0.00231 0.00335 1.72911 A19 2.05894 -0.00106 -0.00244 -0.00659 -0.00910 2.04984 A20 2.05936 -0.00110 -0.00239 -0.00682 -0.00928 2.05008 A21 2.08882 0.00039 0.00083 0.00473 0.00562 2.09444 A22 1.72508 0.00127 0.00064 0.00183 0.00231 1.72739 A23 1.73060 0.00049 0.00221 0.00453 0.00678 1.73738 A24 1.73067 0.00049 0.00222 0.00444 0.00670 1.73738 A25 3.13742 0.00042 -0.00092 0.01144 0.01051 3.14793 A26 3.14317 -0.00011 0.00010 -0.00316 -0.00307 3.14011 A27 3.14804 -0.00055 0.00154 -0.01521 -0.01367 3.13437 A28 3.13844 0.00031 -0.00124 0.00840 0.00717 3.14561 A29 3.14186 -0.00001 0.00026 -0.00025 0.00002 3.14187 A30 3.12933 0.00006 -0.00201 0.00113 -0.00088 3.12845 A31 3.14182 -0.00001 0.00003 -0.00027 -0.00024 3.14159 A32 3.12963 0.00005 -0.00192 0.00089 -0.00102 3.12861 D1 3.13907 -0.00002 0.00067 0.00787 0.00853 -3.13558 D2 1.02625 0.00002 0.00102 0.00804 0.00906 1.03531 D3 -1.03594 -0.00001 0.00234 0.01204 0.01438 -1.02156 D4 -1.57073 0.00014 0.00098 0.01099 0.01196 -1.55877 D5 2.59964 0.00019 0.00133 0.01116 0.01249 2.61212 D6 0.53744 0.00015 0.00265 0.01515 0.01780 0.55524 D7 -0.00246 -0.00002 0.00065 0.00798 0.00863 0.00617 D8 -2.11527 0.00003 0.00101 0.00815 0.00915 -2.10612 D9 2.10571 0.00000 0.00232 0.01215 0.01447 2.12019 D10 1.56568 -0.00017 0.00041 0.00502 0.00542 1.57109 D11 -0.54714 -0.00012 0.00077 0.00518 0.00594 -0.54120 D12 -2.60934 -0.00015 0.00208 0.00918 0.01126 -2.59808 D13 2.10968 0.00017 0.00215 0.01092 0.01304 2.12271 D14 -2.11710 -0.00026 -0.00208 -0.00122 -0.00324 -2.12034 D15 -0.00385 -0.00003 0.00017 0.00495 0.00513 0.00128 D16 -0.01056 0.00008 0.00224 0.00992 0.01213 0.00158 D17 2.04585 -0.00035 -0.00199 -0.00222 -0.00414 2.04171 D18 -2.12409 -0.00012 0.00027 0.00395 0.00423 -2.11986 D19 -2.05872 0.00040 0.00431 0.01675 0.02099 -2.03772 D20 -0.00231 -0.00004 0.00008 0.00461 0.00472 0.00241 D21 2.11094 0.00020 0.00233 0.01078 0.01309 2.12403 D22 -1.03689 0.00006 0.00122 0.00191 0.00313 -1.03376 D23 1.03376 -0.00003 -0.00227 -0.00745 -0.00972 1.02404 D24 3.14029 -0.00001 -0.00049 -0.00295 -0.00344 3.13685 D25 -2.61027 -0.00011 0.00091 -0.00123 -0.00033 -2.61060 D26 -0.53962 -0.00020 -0.00258 -0.01059 -0.01318 -0.55280 D27 1.56691 -0.00017 -0.00081 -0.00609 -0.00690 1.56001 D28 2.10464 0.00005 0.00124 0.00180 0.00303 2.10767 D29 -2.10789 -0.00004 -0.00225 -0.00757 -0.00982 -2.11771 D30 -0.00137 -0.00001 -0.00047 -0.00306 -0.00354 -0.00491 D31 0.53654 0.00020 0.00147 0.00476 0.00623 0.54277 D32 2.60720 0.00011 -0.00202 -0.00460 -0.00663 2.60057 D33 -1.56946 0.00014 -0.00024 -0.00010 -0.00035 -1.56981 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.046015 0.001800 NO RMS Displacement 0.017249 0.001200 NO Predicted change in Energy=-5.748537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000007 -0.034019 0.024322 2 15 0 -2.445197 -0.005598 -0.001256 3 15 0 2.444705 0.023855 0.002226 4 17 0 -3.602331 -1.684898 0.926877 5 17 0 -3.453807 0.074924 -2.001365 6 17 0 -3.464123 1.734102 0.978654 7 17 0 3.457864 0.119642 -1.994836 8 17 0 3.446141 1.770886 0.986383 9 17 0 3.613614 -1.646767 0.932166 10 6 0 -0.013102 1.771759 -0.964592 11 6 0 -0.005529 0.944400 1.836875 12 6 0 0.008117 -1.840623 1.013292 13 6 0 0.008009 -1.033597 -1.776487 14 8 0 0.021216 -2.869083 1.576332 15 8 0 -0.010547 1.491241 2.874706 16 8 0 0.008105 -1.613166 -2.796448 17 8 0 -0.013132 2.801201 -1.528613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445489 0.000000 3 P 2.445497 4.889993 0.000000 4 Cl 4.064080 2.240633 6.351493 0.000000 5 Cl 4.005498 2.241476 6.229722 3.419596 0.000000 6 Cl 4.004635 2.241649 6.228371 3.422184 3.410791 7 Cl 4.007179 6.231868 2.241411 7.851059 6.911819 8 Cl 4.007391 6.232110 2.241329 7.850283 7.707932 9 Cl 4.059974 6.346172 2.241007 7.216047 7.843358 10 C 2.058873 3.162610 3.167132 5.329981 3.973991 11 C 2.059778 3.198938 3.196402 4.547339 5.232466 12 C 2.059599 3.227286 3.230402 3.614838 4.974173 13 C 2.059644 3.197881 3.196798 4.557074 3.641917 14 O 3.232147 4.095305 4.089035 3.867063 5.791622 15 O 3.232835 4.054529 4.053717 5.175211 6.134987 16 O 3.232725 4.051674 4.055791 5.186863 3.932765 17 O 3.232684 4.015704 4.012241 6.247949 4.415238 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.704675 0.000000 8 Cl 6.910366 3.407992 0.000000 9 Cl 7.843901 3.422250 3.422183 0.000000 10 C 3.960703 3.979761 3.971482 5.332643 0.000000 11 C 3.649938 5.230423 3.649718 4.542118 2.921096 12 C 4.983604 4.979180 4.986355 3.611616 4.118469 13 C 5.225577 3.644055 5.226790 4.551172 2.920555 14 O 5.804664 5.787597 5.797195 3.848939 5.291020 15 O 3.947300 6.133808 3.948754 5.172533 3.849533 16 O 6.124701 3.942847 6.130392 5.186847 3.848878 17 O 4.397093 4.410888 4.399241 6.244448 1.173826 11 12 13 14 15 11 C 0.000000 12 C 2.904278 0.000000 13 C 4.119350 2.904162 0.000000 14 O 3.822467 1.172568 3.822379 0.000000 15 O 1.173095 3.816613 5.292329 4.549639 0.000000 16 O 5.292354 3.816524 1.173124 4.549583 6.465267 17 O 3.843732 5.292283 3.842858 6.464827 4.594041 16 17 16 O 0.000000 17 O 4.592874 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 -0.000154 0.052011 -0.001591 2 15 0 -2.445157 0.003234 -0.000754 3 15 0 2.444836 0.002235 0.000262 4 17 0 -3.611321 1.915630 -0.057664 5 17 0 -3.455251 -0.992189 1.735062 6 17 0 -3.452764 -1.096552 -1.674131 7 17 0 3.456567 -0.995604 1.733652 8 17 0 3.457601 -1.092374 -1.672966 9 17 0 3.604725 1.918962 -0.053847 10 6 0 -0.003507 -2.006287 0.046966 11 6 0 0.001929 0.015851 -2.061050 12 6 0 -0.001777 2.111044 -0.049836 13 6 0 0.000143 0.112372 2.057168 14 8 0 0.005773 3.283266 -0.077307 15 8 0 0.001185 0.007021 -3.234112 16 8 0 -0.004212 0.158456 3.229379 17 8 0 0.002017 -3.179768 0.074904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991683 0.1332201 0.1330754 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9979818917 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576012433 A.U. after 15 cycles Convg = 0.5066D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000601651 0.000014907 0.000015912 2 15 -0.000002254 0.000015172 -0.000043884 3 15 -0.000025608 -0.000086596 -0.000001464 4 17 -0.000019146 0.000122652 -0.000004692 5 17 0.000015938 0.000013712 0.000023088 6 17 0.000022828 -0.000098177 0.000006910 7 17 -0.000053315 -0.000095421 0.000006138 8 17 -0.000071029 -0.000047523 0.000098360 9 17 0.000101283 0.000197313 -0.000104738 10 6 0.000882575 0.000995913 -0.000530370 11 6 -0.000283984 0.000503736 0.000862640 12 6 0.000907653 -0.000807545 0.000457967 13 6 -0.000384659 -0.000533224 -0.000996241 14 8 -0.000429466 0.000654175 -0.000369094 15 8 0.000119022 -0.000445657 -0.000654894 16 8 0.000204279 0.000359372 0.000817849 17 8 -0.000382466 -0.000762809 0.000416512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996241 RMS 0.000439726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000933104 RMS 0.000293702 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.50D-05 DEPred=-5.75D-05 R= 9.58D-01 SS= 1.41D+00 RLast= 6.48D-02 DXNew= 1.4270D+00 1.9442D-01 Trust test= 9.58D-01 RLast= 6.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00230 0.02388 0.03006 0.03115 Eigenvalues --- 0.03487 0.04413 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04436 0.04444 0.05741 0.06420 Eigenvalues --- 0.06712 0.09458 0.10132 0.10198 0.10529 Eigenvalues --- 0.11318 0.11445 0.11454 0.11454 0.11455 Eigenvalues --- 0.13693 0.13714 0.13714 0.15956 0.17707 Eigenvalues --- 0.17807 0.20652 0.24964 0.24973 0.24987 Eigenvalues --- 0.24991 0.24996 0.25000 0.25000 0.25393 Eigenvalues --- 0.27112 1.08583 1.08665 1.08667 1.18952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.43835237D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85414 0.14586 Iteration 1 RMS(Cart)= 0.00826598 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62130 -0.00002 -0.00118 0.00350 0.00232 4.62363 R2 4.62132 -0.00005 -0.00103 0.00274 0.00171 4.62303 R3 3.89071 0.00026 -0.00026 0.00196 0.00170 3.89241 R4 3.89242 0.00021 -0.00018 0.00144 0.00127 3.89368 R5 3.89208 0.00018 -0.00007 0.00094 0.00087 3.89295 R6 3.89216 0.00024 -0.00025 0.00183 0.00158 3.89375 R7 4.23418 -0.00008 0.00025 -0.00156 -0.00131 4.23287 R8 4.23578 -0.00003 -0.00019 0.00025 0.00005 4.23583 R9 4.23610 -0.00008 0.00014 -0.00118 -0.00105 4.23506 R10 4.23565 -0.00003 -0.00020 0.00021 0.00002 4.23567 R11 4.23550 -0.00003 -0.00012 0.00002 -0.00010 4.23540 R12 4.23489 -0.00014 0.00053 -0.00280 -0.00227 4.23262 R13 2.21821 -0.00087 -0.00029 0.00031 0.00002 2.21823 R14 2.21683 -0.00079 -0.00032 0.00046 0.00014 2.21697 R15 2.21583 -0.00076 -0.00034 0.00056 0.00022 2.21605 R16 2.21688 -0.00089 -0.00029 0.00030 0.00001 2.21689 A1 1.54922 0.00034 0.00054 -0.00066 -0.00012 1.54909 A2 1.57180 -0.00021 -0.00019 -0.00019 -0.00038 1.57142 A3 1.58996 0.00067 -0.00049 0.00411 0.00362 1.59357 A4 1.57118 -0.00011 0.00017 -0.00083 -0.00066 1.57053 A5 1.55206 -0.00076 0.00073 -0.00521 -0.00447 1.54758 A6 1.57019 0.00018 0.00002 0.00047 0.00049 1.57068 A7 1.59195 -0.00025 -0.00078 0.00176 0.00098 1.59293 A8 1.57049 0.00015 -0.00004 0.00079 0.00075 1.57124 A9 1.57683 0.00004 -0.00050 0.00212 0.00162 1.57844 A10 1.57652 0.00006 -0.00045 0.00211 0.00166 1.57819 A11 1.56493 -0.00005 0.00049 -0.00214 -0.00165 1.56328 A12 1.56491 -0.00006 0.00047 -0.00210 -0.00164 1.56328 A13 2.09824 0.00016 0.00000 0.00054 0.00054 2.09878 A14 2.04842 -0.00004 0.00125 -0.00384 -0.00259 2.04583 A15 2.04759 0.00001 0.00045 -0.00176 -0.00131 2.04628 A16 1.73571 -0.00008 -0.00077 0.00271 0.00194 1.73764 A17 1.73740 -0.00015 -0.00086 0.00189 0.00103 1.73843 A18 1.72911 0.00006 -0.00049 0.00172 0.00123 1.73034 A19 2.04984 -0.00018 0.00133 -0.00473 -0.00340 2.04644 A20 2.05008 -0.00025 0.00135 -0.00522 -0.00386 2.04621 A21 2.09444 0.00056 -0.00082 0.00434 0.00352 2.09796 A22 1.72739 0.00031 -0.00034 0.00229 0.00195 1.72934 A23 1.73738 -0.00026 -0.00099 0.00237 0.00138 1.73876 A24 1.73738 -0.00022 -0.00098 0.00222 0.00124 1.73862 A25 3.14793 -0.00085 -0.00153 -0.01222 -0.01375 3.13418 A26 3.14011 0.00026 0.00045 0.00375 0.00420 3.14430 A27 3.13437 0.00093 0.00199 0.01260 0.01460 3.14896 A28 3.14561 -0.00045 -0.00105 -0.00588 -0.00693 3.13868 A29 3.14187 0.00000 0.00000 0.00008 0.00007 3.14195 A30 3.12845 -0.00015 0.00013 -0.00344 -0.00331 3.12513 A31 3.14159 0.00001 0.00003 0.00012 0.00016 3.14174 A32 3.12861 -0.00016 0.00015 -0.00380 -0.00365 3.12495 D1 -3.13558 0.00002 -0.00124 0.00218 0.00093 -3.13465 D2 1.03531 0.00002 -0.00132 0.00141 0.00009 1.03540 D3 -1.02156 -0.00004 -0.00210 0.00378 0.00168 -1.01988 D4 -1.55877 0.00007 -0.00174 0.00430 0.00256 -1.55622 D5 2.61212 0.00007 -0.00182 0.00353 0.00171 2.61383 D6 0.55524 0.00001 -0.00260 0.00590 0.00331 0.55855 D7 0.00617 0.00002 -0.00126 0.00216 0.00090 0.00708 D8 -2.10612 0.00002 -0.00134 0.00139 0.00006 -2.10606 D9 2.12019 -0.00005 -0.00211 0.00377 0.00166 2.12184 D10 1.57109 -0.00004 -0.00079 0.00004 -0.00075 1.57034 D11 -0.54120 -0.00004 -0.00087 -0.00072 -0.00159 -0.54279 D12 -2.59808 -0.00010 -0.00164 0.00165 0.00001 -2.59807 D13 2.12271 0.00009 -0.00190 0.00598 0.00407 2.12679 D14 -2.12034 -0.00001 0.00047 -0.00165 -0.00118 -2.12152 D15 0.00128 0.00002 -0.00075 0.00186 0.00111 0.00239 D16 0.00158 -0.00002 -0.00177 0.00405 0.00228 0.00386 D17 2.04171 -0.00012 0.00060 -0.00357 -0.00297 2.03874 D18 -2.11986 -0.00009 -0.00062 -0.00006 -0.00068 -2.12053 D19 -2.03772 0.00010 -0.00306 0.00881 0.00575 -2.03198 D20 0.00241 0.00000 -0.00069 0.00118 0.00050 0.00290 D21 2.12403 0.00003 -0.00191 0.00469 0.00278 2.12682 D22 -1.03376 -0.00004 -0.00046 0.00268 0.00223 -1.03153 D23 1.02404 0.00004 0.00142 -0.00266 -0.00124 1.02280 D24 3.13685 -0.00001 0.00050 -0.00034 0.00016 3.13701 D25 -2.61060 -0.00008 0.00005 0.00057 0.00062 -2.60998 D26 -0.55280 0.00000 0.00192 -0.00477 -0.00285 -0.55565 D27 1.56001 -0.00005 0.00101 -0.00246 -0.00145 1.55856 D28 2.10767 -0.00003 -0.00044 0.00269 0.00225 2.10993 D29 -2.11771 0.00004 0.00143 -0.00264 -0.00121 -2.11892 D30 -0.00491 0.00000 0.00052 -0.00033 0.00019 -0.00472 D31 0.54277 0.00002 -0.00091 0.00478 0.00387 0.54664 D32 2.60057 0.00009 0.00097 -0.00055 0.00041 2.60098 D33 -1.56981 0.00005 0.00005 0.00176 0.00181 -1.56800 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.024749 0.001800 NO RMS Displacement 0.008277 0.001200 NO Predicted change in Energy=-2.164358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000594 -0.036932 0.025991 2 15 0 -2.445724 -0.002813 -0.002265 3 15 0 2.446083 0.025134 0.001131 4 17 0 -3.608437 -1.677574 0.925424 5 17 0 -3.446785 0.080094 -2.006098 6 17 0 -3.458749 1.741521 0.974251 7 17 0 3.449909 0.127194 -2.000338 8 17 0 3.437820 1.778228 0.984204 9 17 0 3.624975 -1.639193 0.926856 10 6 0 -0.007487 1.769756 -0.963191 11 6 0 -0.005470 0.938705 1.840803 12 6 0 0.010896 -1.843988 1.015072 13 6 0 0.006840 -1.039762 -1.773975 14 8 0 0.008119 -2.872737 1.577970 15 8 0 -0.005929 1.481144 2.881036 16 8 0 0.014136 -1.623653 -2.791446 17 8 0 -0.020796 2.799134 -1.527189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.446719 0.000000 3 P 2.446403 4.891888 0.000000 4 Cl 4.065193 2.239940 6.356945 0.000000 5 Cl 4.003437 2.241505 6.225583 3.421892 0.000000 6 Cl 4.003642 2.241095 6.225752 3.422719 3.412179 7 Cl 4.003838 6.226371 2.241420 7.850958 6.896858 8 Cl 4.003436 6.225859 2.241275 7.848297 7.695671 9 Cl 4.063857 6.355658 2.239807 7.233514 7.846525 10 C 2.059774 3.163919 3.161271 5.330834 3.971320 11 C 2.060449 3.199718 3.198300 4.545790 5.232447 12 C 2.060059 3.234174 3.232929 3.624266 4.978466 13 C 2.060482 3.198326 3.199205 4.556730 3.638061 14 O 3.232722 4.093281 4.102164 3.864416 5.788015 15 O 3.233556 4.058098 4.052923 5.174939 6.138934 16 O 3.233546 4.056792 4.053561 5.190479 3.936686 17 O 3.233588 4.007066 4.014515 6.239182 4.399992 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.693100 0.000000 8 Cl 6.896674 3.410799 0.000000 9 Cl 7.849243 3.423337 3.423022 0.000000 10 C 3.957990 3.965763 3.957596 5.328039 0.000000 11 C 3.649734 5.229968 3.646205 4.545436 2.924557 12 C 4.989587 4.980469 4.986503 3.620951 4.119832 13 C 5.224806 3.642493 5.226877 4.554635 2.924205 14 O 5.803019 5.800845 5.809207 3.876497 5.292494 15 O 3.952922 6.132195 3.942796 5.170956 3.855046 16 O 6.129095 3.936478 6.127801 5.183066 3.854635 17 O 4.381240 4.405557 4.394471 6.246017 1.173835 11 12 13 14 15 11 C 0.000000 12 C 2.902668 0.000000 13 C 4.120814 2.902685 0.000000 14 O 3.820518 1.172684 3.820384 0.000000 15 O 1.173169 3.812953 5.293795 4.544718 0.000000 16 O 5.293751 3.812891 1.173128 4.544453 6.466624 17 O 3.847701 5.293645 3.846920 6.466295 4.601062 16 17 16 O 0.000000 17 O 4.600066 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 0.000313 0.057106 -0.000103 2 15 0 -2.445781 0.001813 -0.000723 3 15 0 2.446107 0.002522 0.000278 4 17 0 -3.617676 1.910736 -0.003274 5 17 0 -3.447941 -1.047943 1.707502 6 17 0 -3.447645 -1.054284 -1.704670 7 17 0 3.448914 -1.053202 1.704328 8 17 0 3.449027 -1.048422 -1.706468 9 17 0 3.615835 1.912618 0.002772 10 6 0 0.002168 -2.002632 -0.012005 11 6 0 0.001499 0.084770 -2.060366 12 6 0 0.000676 2.117129 0.012072 13 6 0 -0.000842 0.060425 2.060375 14 8 0 -0.007759 3.289761 0.019131 15 8 0 0.005098 0.115318 -3.233131 16 8 0 0.002169 0.077198 3.233379 17 8 0 -0.005481 -3.176425 -0.018464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989457 0.1332729 0.1331342 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9127053290 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576017247 A.U. after 15 cycles Convg = 0.3141D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12241. 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 0.000606832 0.000066694 -0.000012297 2 15 0.000594465 0.000034140 -0.000123517 3 15 -0.000542112 0.000058974 -0.000090076 4 17 -0.000150465 0.000065970 -0.000000443 5 17 -0.000097696 -0.000017995 0.000091771 6 17 -0.000089794 -0.000066631 0.000031187 7 17 0.000098763 -0.000070217 0.000076158 8 17 0.000090963 -0.000078798 0.000038290 9 17 0.000177090 0.000060075 -0.000030213 10 6 -0.000896299 0.000752088 -0.000420703 11 6 0.000194592 0.000383736 0.000727509 12 6 -0.000825936 -0.000702309 0.000379465 13 6 0.000302667 -0.000426232 -0.000700303 14 8 0.000397356 0.000761915 -0.000416561 15 8 -0.000124515 -0.000441855 -0.000770724 16 8 -0.000153811 0.000407119 0.000782042 17 8 0.000417900 -0.000786674 0.000438415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896299 RMS 0.000420692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000905248 RMS 0.000287050 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.81D-06 DEPred=-2.16D-05 R= 2.22D-01 Trust test= 2.22D-01 RLast= 2.78D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00221 0.00230 0.02423 0.02994 0.03105 Eigenvalues --- 0.03511 0.04354 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04436 0.04458 0.05885 0.06420 Eigenvalues --- 0.09466 0.10065 0.10130 0.10252 0.10623 Eigenvalues --- 0.11312 0.11445 0.11454 0.11455 0.11458 Eigenvalues --- 0.13656 0.13714 0.13714 0.15143 0.17679 Eigenvalues --- 0.17878 0.20978 0.24958 0.24970 0.24985 Eigenvalues --- 0.24988 0.24996 0.25000 0.25007 0.26131 Eigenvalues --- 0.29479 1.08560 1.08666 1.08669 1.18479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.07962282D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53498 0.41416 0.05086 Iteration 1 RMS(Cart)= 0.00285825 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62363 -0.00026 -0.00149 -0.00058 -0.00207 4.62156 R2 4.62303 -0.00018 -0.00115 -0.00044 -0.00159 4.62144 R3 3.89241 -0.00004 -0.00088 0.00073 -0.00015 3.89226 R4 3.89368 -0.00007 -0.00065 0.00044 -0.00021 3.89348 R5 3.89295 -0.00007 -0.00043 0.00027 -0.00016 3.89279 R6 3.89375 -0.00006 -0.00082 0.00059 -0.00024 3.89351 R7 4.23287 0.00003 0.00070 -0.00031 0.00039 4.23326 R8 4.23583 -0.00004 -0.00009 -0.00013 -0.00022 4.23561 R9 4.23506 0.00000 0.00053 -0.00035 0.00019 4.23524 R10 4.23567 -0.00003 -0.00008 -0.00010 -0.00018 4.23549 R11 4.23540 0.00000 0.00001 -0.00002 -0.00002 4.23538 R12 4.23262 0.00004 0.00124 -0.00062 0.00062 4.23324 R13 2.21823 -0.00091 -0.00011 -0.00055 -0.00066 2.21757 R14 2.21697 -0.00089 -0.00018 -0.00049 -0.00066 2.21630 R15 2.21605 -0.00087 -0.00022 -0.00045 -0.00067 2.21538 R16 2.21689 -0.00088 -0.00011 -0.00054 -0.00065 2.21624 A1 1.54909 -0.00051 0.00025 -0.00073 -0.00048 1.54862 A2 1.57142 -0.00003 0.00011 -0.00043 -0.00033 1.57110 A3 1.59357 -0.00036 -0.00185 0.00092 -0.00094 1.59264 A4 1.57053 0.00016 0.00037 0.00012 0.00048 1.57100 A5 1.54758 0.00045 0.00234 -0.00107 0.00127 1.54885 A6 1.57068 -0.00003 -0.00022 0.00017 -0.00006 1.57062 A7 1.59293 0.00043 -0.00073 0.00088 0.00015 1.59308 A8 1.57124 -0.00010 -0.00036 0.00025 -0.00012 1.57112 A9 1.57844 0.00002 -0.00093 0.00078 -0.00015 1.57830 A10 1.57819 0.00004 -0.00093 0.00090 -0.00004 1.57815 A11 1.56328 -0.00002 0.00094 -0.00080 0.00013 1.56341 A12 1.56328 -0.00004 0.00092 -0.00087 0.00005 1.56333 A13 2.09878 0.00028 -0.00025 0.00077 0.00052 2.09929 A14 2.04583 0.00022 0.00164 -0.00003 0.00161 2.04744 A15 2.04628 0.00012 0.00077 -0.00030 0.00047 2.04675 A16 1.73764 -0.00032 -0.00117 0.00010 -0.00107 1.73657 A17 1.73843 -0.00029 -0.00078 -0.00080 -0.00158 1.73685 A18 1.73034 -0.00018 -0.00074 0.00014 -0.00060 1.72974 A19 2.04644 0.00019 0.00204 -0.00055 0.00150 2.04795 A20 2.04621 0.00013 0.00227 -0.00096 0.00131 2.04752 A21 2.09796 0.00035 -0.00192 0.00193 0.00000 2.09796 A22 1.72934 -0.00015 -0.00103 0.00082 -0.00019 1.72915 A23 1.73876 -0.00037 -0.00099 -0.00064 -0.00163 1.73713 A24 1.73862 -0.00032 -0.00092 -0.00073 -0.00165 1.73696 A25 3.13418 0.00090 0.00586 0.00168 0.00754 3.14172 A26 3.14430 -0.00028 -0.00180 -0.00053 -0.00232 3.14198 A27 3.14896 -0.00088 -0.00609 -0.00062 -0.00671 3.14225 A28 3.13868 0.00033 0.00286 -0.00073 0.00213 3.14081 A29 3.14195 -0.00001 -0.00004 -0.00006 -0.00009 3.14185 A30 3.12513 -0.00006 0.00159 -0.00241 -0.00082 3.12431 A31 3.14174 0.00000 -0.00006 0.00013 0.00007 3.14181 A32 3.12495 -0.00006 0.00175 -0.00253 -0.00078 3.12418 D1 -3.13465 0.00001 -0.00087 -0.00027 -0.00114 -3.13578 D2 1.03540 0.00001 -0.00050 -0.00112 -0.00162 1.03378 D3 -1.01988 -0.00003 -0.00151 -0.00104 -0.00255 -1.02243 D4 -1.55622 0.00004 -0.00180 0.00052 -0.00128 -1.55749 D5 2.61383 0.00003 -0.00143 -0.00033 -0.00176 2.61207 D6 0.55855 0.00000 -0.00244 -0.00025 -0.00270 0.55586 D7 0.00708 0.00001 -0.00086 -0.00029 -0.00115 0.00593 D8 -2.10606 0.00001 -0.00049 -0.00115 -0.00164 -2.10770 D9 2.12184 -0.00003 -0.00151 -0.00106 -0.00257 2.11927 D10 1.57034 -0.00002 0.00007 -0.00116 -0.00109 1.56926 D11 -0.54279 -0.00002 0.00044 -0.00202 -0.00158 -0.54437 D12 -2.59807 -0.00006 -0.00058 -0.00193 -0.00251 -2.60058 D13 2.12679 0.00003 -0.00256 0.00116 -0.00139 2.12539 D14 -2.12152 0.00005 0.00071 0.00030 0.00100 -2.12052 D15 0.00239 0.00002 -0.00078 0.00032 -0.00046 0.00194 D16 0.00386 -0.00002 -0.00168 -0.00021 -0.00188 0.00198 D17 2.03874 0.00000 0.00159 -0.00107 0.00051 2.03925 D18 -2.12053 -0.00003 0.00010 -0.00105 -0.00095 -2.12148 D19 -2.03198 -0.00002 -0.00374 0.00064 -0.00309 -2.03507 D20 0.00290 0.00000 -0.00047 -0.00023 -0.00070 0.00220 D21 2.12682 -0.00003 -0.00196 -0.00020 -0.00216 2.12466 D22 -1.03153 -0.00003 -0.00119 0.00093 -0.00027 -1.03180 D23 1.02280 0.00003 0.00107 0.00079 0.00187 1.02467 D24 3.13701 0.00000 0.00010 0.00058 0.00069 3.13769 D25 -2.60998 -0.00006 -0.00027 0.00015 -0.00012 -2.61010 D26 -0.55565 0.00000 0.00199 0.00002 0.00201 -0.55363 D27 1.55856 -0.00002 0.00102 -0.00019 0.00083 1.55939 D28 2.10993 -0.00003 -0.00120 0.00095 -0.00025 2.10968 D29 -2.11892 0.00003 0.00106 0.00082 0.00188 -2.11704 D30 -0.00472 0.00000 0.00009 0.00061 0.00070 -0.00402 D31 0.54664 0.00001 -0.00212 0.00182 -0.00030 0.54634 D32 2.60098 0.00007 0.00015 0.00168 0.00183 2.60281 D33 -1.56800 0.00004 -0.00082 0.00148 0.00065 -1.56735 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.011459 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-1.115425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000216 -0.036230 0.025031 2 15 0 -2.445031 -0.003029 -0.002336 3 15 0 2.444881 0.025437 0.000994 4 17 0 -3.607888 -1.678586 0.924232 5 17 0 -3.449982 0.082020 -2.003999 6 17 0 -3.459398 1.738426 0.978146 7 17 0 3.452385 0.126133 -1.998590 8 17 0 3.439253 1.775761 0.986316 9 17 0 3.623382 -1.639633 0.926672 10 6 0 -0.009866 1.770034 -0.964743 11 6 0 -0.006211 0.940255 1.839261 12 6 0 0.009607 -1.842858 1.014732 13 6 0 0.007162 -1.039559 -1.774511 14 8 0 0.014183 -2.871101 1.577799 15 8 0 -0.009596 1.482410 2.879240 16 8 0 0.012360 -1.624240 -2.791146 17 8 0 -0.015461 2.799018 -1.528864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445625 0.000000 3 P 2.445561 4.889996 0.000000 4 Cl 4.065011 2.240146 6.355477 0.000000 5 Cl 4.004349 2.241387 6.226766 3.420410 0.000000 6 Cl 4.003343 2.241194 6.224923 3.420662 3.411299 7 Cl 4.004857 6.227458 2.241325 7.851584 6.902511 8 Cl 4.004292 6.226261 2.241265 7.848476 7.698851 9 Cl 4.063397 6.353516 2.240134 7.231376 7.847637 10 C 2.059695 3.162279 3.162602 5.329819 3.970370 11 C 2.060339 3.198298 3.197495 4.546173 5.231326 12 C 2.059976 3.231818 3.232453 3.622354 4.978619 13 C 2.060357 3.198164 3.198298 4.556332 3.641765 14 O 3.232303 4.095168 4.096894 3.868933 5.792292 15 O 3.233090 4.054794 4.053583 5.173167 6.135419 16 O 3.233076 4.055189 4.053965 5.187792 3.939383 17 O 3.233182 4.010558 4.010798 6.242768 4.404971 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.696310 0.000000 8 Cl 6.898757 3.410441 0.000000 9 Cl 7.847273 3.421158 3.420873 0.000000 10 C 3.959178 3.969689 3.962712 5.329518 0.000000 11 C 3.647341 5.230085 3.646479 4.545612 2.924207 12 C 4.986073 4.980939 4.985748 3.620556 4.119671 13 C 5.226027 3.643983 5.227566 4.553408 2.924009 14 O 5.802852 5.796137 5.802955 3.868695 5.291997 15 O 3.947256 6.133354 3.945096 5.172834 3.854729 16 O 6.129289 3.940269 6.129667 5.182845 3.854521 17 O 4.389836 4.403512 4.394113 6.242792 1.173487 11 12 13 14 15 11 C 0.000000 12 C 2.902726 0.000000 13 C 4.120582 2.902615 0.000000 14 O 3.820369 1.172327 3.820024 0.000000 15 O 1.172817 3.812371 5.293205 4.543939 0.000000 16 O 5.293170 3.812152 1.172785 4.543385 6.465682 17 O 3.846993 5.293158 3.846496 6.465485 4.600530 16 17 16 O 0.000000 17 O 4.599929 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000015 0.055778 -0.000527 2 15 0 2.445015 0.001817 0.000156 3 15 0 -2.444981 0.001844 -0.000076 4 17 0 3.616986 1.910937 0.000501 5 17 0 3.450892 -1.049368 -1.704847 6 17 0 3.448472 -1.049175 1.706451 7 17 0 -3.451618 -1.052422 -1.702646 8 17 0 -3.450283 -1.044981 1.707787 9 17 0 -3.614389 1.912518 -0.003540 10 6 0 0.000214 -2.003882 0.011418 11 6 0 -0.000606 0.083177 2.059630 12 6 0 0.000449 2.115718 -0.012710 13 6 0 0.000203 0.058981 -2.060881 14 8 0 0.001482 3.288023 -0.019836 15 8 0 -0.001140 0.114269 3.232034 16 8 0 -0.000844 0.076408 -3.233536 17 8 0 0.000195 -3.177351 0.017986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991136 0.1332454 0.1331221 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9887970304 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576029610 A.U. after 19 cycles Convg = 0.2284D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. 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 -0.000062688 0.000142923 -0.000071185 2 15 0.000232303 0.000001923 -0.000038971 3 15 -0.000231303 -0.000015252 -0.000020382 4 17 -0.000074108 0.000013672 0.000005991 5 17 -0.000032907 -0.000003264 0.000021053 6 17 -0.000041230 -0.000003006 0.000020354 7 17 0.000024946 -0.000032599 0.000008931 8 17 0.000019335 -0.000011376 0.000031827 9 17 0.000109132 0.000023271 -0.000012720 10 6 0.000019312 0.000247773 -0.000143421 11 6 0.000004746 0.000051817 0.000261943 12 6 -0.000016240 -0.000192918 0.000098939 13 6 0.000090247 -0.000195102 -0.000162851 14 8 0.000017828 0.000197312 -0.000106255 15 8 -0.000008459 -0.000114628 -0.000221122 16 8 -0.000043566 0.000116346 0.000199333 17 8 -0.000007347 -0.000226893 0.000128535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261943 RMS 0.000114947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000260708 RMS 0.000076254 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.24D-05 DEPred=-1.12D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.4270D+00 4.4949D-02 Trust test= 1.11D+00 RLast= 1.50D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00220 0.00230 0.02608 0.02951 0.03093 Eigenvalues --- 0.03499 0.04227 0.04435 0.04436 0.04436 Eigenvalues --- 0.04436 0.04437 0.04688 0.05618 0.06421 Eigenvalues --- 0.09523 0.10030 0.10130 0.10340 0.10540 Eigenvalues --- 0.11324 0.11446 0.11451 0.11454 0.11455 Eigenvalues --- 0.13655 0.13713 0.13714 0.15717 0.17673 Eigenvalues --- 0.18207 0.20966 0.22499 0.24962 0.24985 Eigenvalues --- 0.24989 0.24995 0.25000 0.25004 0.25044 Eigenvalues --- 0.29922 1.08576 1.08595 1.08666 1.09556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.16663452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41236 -0.24514 -0.16314 -0.00408 Iteration 1 RMS(Cart)= 0.00230104 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62156 -0.00008 -0.00043 -0.00068 -0.00111 4.62046 R2 4.62144 -0.00008 -0.00034 -0.00071 -0.00105 4.62039 R3 3.89226 0.00003 0.00023 0.00010 0.00033 3.89259 R4 3.89348 0.00001 0.00013 -0.00005 0.00008 3.89356 R5 3.89279 -0.00001 0.00008 -0.00017 -0.00009 3.89270 R6 3.89351 0.00001 0.00017 -0.00006 0.00011 3.89362 R7 4.23326 0.00003 -0.00007 0.00050 0.00044 4.23370 R8 4.23561 0.00000 -0.00008 0.00014 0.00007 4.23567 R9 4.23524 0.00003 -0.00010 0.00048 0.00038 4.23562 R10 4.23549 0.00000 -0.00007 0.00021 0.00015 4.23564 R11 4.23538 0.00001 -0.00002 0.00032 0.00030 4.23567 R12 4.23324 0.00003 -0.00014 0.00057 0.00043 4.23367 R13 2.21757 -0.00026 -0.00026 -0.00008 -0.00034 2.21723 R14 2.21630 -0.00025 -0.00024 -0.00007 -0.00031 2.21599 R15 2.21538 -0.00022 -0.00023 -0.00004 -0.00027 2.21511 R16 2.21624 -0.00023 -0.00026 -0.00004 -0.00030 2.21594 A1 1.54862 -0.00003 -0.00023 -0.00008 -0.00032 1.54830 A2 1.57110 -0.00003 -0.00019 -0.00010 -0.00029 1.57081 A3 1.59264 0.00006 0.00023 0.00044 0.00068 1.59331 A4 1.57100 0.00006 0.00008 0.00033 0.00042 1.57142 A5 1.54885 -0.00006 -0.00025 -0.00042 -0.00067 1.54818 A6 1.57062 0.00000 0.00006 -0.00006 0.00000 1.57062 A7 1.59308 0.00002 0.00025 0.00006 0.00031 1.59339 A8 1.57112 -0.00003 0.00008 -0.00009 -0.00002 1.57110 A9 1.57830 0.00004 0.00022 0.00078 0.00101 1.57930 A10 1.57815 0.00004 0.00028 0.00077 0.00105 1.57920 A11 1.56341 -0.00004 -0.00023 -0.00073 -0.00096 1.56245 A12 1.56333 -0.00004 -0.00027 -0.00083 -0.00109 1.56224 A13 2.09929 0.00013 0.00030 0.00058 0.00088 2.10017 A14 2.04744 0.00006 0.00020 0.00013 0.00032 2.04776 A15 2.04675 0.00004 -0.00004 0.00000 -0.00004 2.04670 A16 1.73657 -0.00012 -0.00010 -0.00028 -0.00038 1.73620 A17 1.73685 -0.00012 -0.00046 -0.00044 -0.00089 1.73595 A18 1.72974 -0.00004 -0.00003 -0.00018 -0.00020 1.72954 A19 2.04795 0.00001 0.00001 -0.00012 -0.00011 2.04784 A20 2.04752 -0.00002 -0.00014 -0.00031 -0.00045 2.04707 A21 2.09796 0.00025 0.00061 0.00114 0.00175 2.09972 A22 1.72915 0.00002 0.00026 0.00007 0.00033 1.72947 A23 1.73713 -0.00017 -0.00041 -0.00051 -0.00092 1.73621 A24 1.73696 -0.00015 -0.00045 -0.00048 -0.00092 1.73604 A25 3.14172 -0.00002 0.00085 -0.00172 -0.00087 3.14085 A26 3.14198 -0.00002 -0.00027 -0.00034 -0.00061 3.14137 A27 3.14225 -0.00004 -0.00038 -0.00057 -0.00096 3.14129 A28 3.14081 0.00009 -0.00025 0.00304 0.00279 3.14360 A29 3.14185 -0.00001 -0.00003 -0.00019 -0.00021 3.14164 A30 3.12431 0.00000 -0.00090 0.00049 -0.00041 3.12390 A31 3.14181 0.00000 0.00005 -0.00011 -0.00005 3.14176 A32 3.12418 0.00000 -0.00093 0.00062 -0.00031 3.12386 D1 -3.13578 0.00000 -0.00028 -0.00019 -0.00047 -3.13625 D2 1.03378 0.00000 -0.00062 -0.00045 -0.00107 1.03271 D3 -1.02243 -0.00001 -0.00071 -0.00031 -0.00102 -1.02345 D4 -1.55749 0.00004 -0.00005 0.00059 0.00054 -1.55695 D5 2.61207 0.00004 -0.00039 0.00034 -0.00005 2.61202 D6 0.55586 0.00003 -0.00049 0.00048 0.00000 0.55585 D7 0.00593 0.00000 -0.00029 -0.00014 -0.00042 0.00550 D8 -2.10770 0.00001 -0.00063 -0.00039 -0.00102 -2.10872 D9 2.11927 -0.00001 -0.00072 -0.00025 -0.00097 2.11830 D10 1.56926 -0.00004 -0.00055 -0.00095 -0.00151 1.56775 D11 -0.54437 -0.00004 -0.00089 -0.00121 -0.00210 -0.54647 D12 -2.60058 -0.00005 -0.00099 -0.00107 -0.00205 -2.60264 D13 2.12539 0.00003 0.00016 0.00038 0.00054 2.12594 D14 -2.12052 0.00001 0.00020 -0.00009 0.00012 -2.12040 D15 0.00194 0.00000 0.00002 -0.00001 0.00001 0.00194 D16 0.00198 -0.00001 -0.00034 -0.00007 -0.00041 0.00157 D17 2.03925 -0.00002 -0.00030 -0.00054 -0.00084 2.03841 D18 -2.12148 -0.00003 -0.00049 -0.00046 -0.00095 -2.12243 D19 -2.03507 0.00002 -0.00023 0.00030 0.00006 -2.03501 D20 0.00220 0.00000 -0.00019 -0.00018 -0.00036 0.00184 D21 2.12466 0.00000 -0.00037 -0.00010 -0.00047 2.12418 D22 -1.03180 -0.00001 0.00027 0.00039 0.00066 -1.03114 D23 1.02467 0.00001 0.00052 0.00012 0.00064 1.02531 D24 3.13769 0.00000 0.00030 0.00018 0.00048 3.13817 D25 -2.61010 -0.00005 0.00005 -0.00040 -0.00034 -2.61045 D26 -0.55363 -0.00003 0.00030 -0.00066 -0.00036 -0.55400 D27 1.55939 -0.00004 0.00007 -0.00060 -0.00053 1.55886 D28 2.10968 -0.00001 0.00029 0.00033 0.00062 2.11029 D29 -2.11704 0.00001 0.00053 0.00006 0.00060 -2.11644 D30 -0.00402 0.00000 0.00031 0.00012 0.00043 -0.00358 D31 0.54634 0.00003 0.00055 0.00116 0.00171 0.54805 D32 2.60281 0.00005 0.00080 0.00089 0.00169 2.60450 D33 -1.56735 0.00004 0.00057 0.00095 0.00152 -1.56583 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-1.226639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000300 -0.036664 0.024818 2 15 0 -2.444335 -0.001990 -0.003018 3 15 0 2.444386 0.026017 0.000820 4 17 0 -3.610190 -1.676359 0.922490 5 17 0 -3.449484 0.085355 -2.004523 6 17 0 -3.457867 1.739480 0.978761 7 17 0 3.451677 0.128020 -1.998891 8 17 0 3.437182 1.776841 0.987198 9 17 0 3.627031 -1.637149 0.925183 10 6 0 -0.009147 1.769538 -0.965436 11 6 0 -0.006515 0.938409 1.839854 12 6 0 0.009797 -1.843078 1.014809 13 6 0 0.007799 -1.042294 -1.773505 14 8 0 0.015554 -2.871069 1.578028 15 8 0 -0.010846 1.479344 2.880278 16 8 0 0.010051 -1.628471 -2.789106 17 8 0 -0.015399 2.798329 -1.529526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445040 0.000000 3 P 2.445007 4.888803 0.000000 4 Cl 4.065717 2.240378 6.356528 0.000000 5 Cl 4.004263 2.241422 6.225964 3.420068 0.000000 6 Cl 4.002951 2.241395 6.223255 3.419696 3.411184 7 Cl 4.004312 6.226024 2.241403 7.852402 6.901295 8 Cl 4.003390 6.223907 2.241422 7.848199 7.696603 9 Cl 4.065143 6.355847 2.240361 7.237328 7.850303 10 C 2.059868 3.161440 3.161225 5.329726 3.968890 11 C 2.060381 3.197421 3.197095 4.545882 5.230772 12 C 2.059928 3.232389 3.232477 3.625000 4.980145 13 C 2.060416 3.198408 3.197886 4.556344 3.643867 14 O 3.232112 4.096630 4.096329 3.873382 5.794964 15 O 3.232964 4.053347 4.053591 5.171718 6.134225 16 O 3.232972 4.053608 4.055490 5.185015 3.939690 17 O 3.233175 4.008959 4.009765 6.241614 4.402135 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.694479 0.000000 8 Cl 6.895156 3.411092 0.000000 9 Cl 7.848584 3.420056 3.419826 0.000000 10 C 3.959100 3.967356 3.961063 5.329329 0.000000 11 C 3.646235 5.229893 3.645414 4.546732 2.925822 12 C 4.986051 4.981381 4.985132 3.624200 4.119796 13 C 5.227243 3.644274 5.227779 4.553637 2.925690 14 O 5.803528 5.796191 5.801697 3.871890 5.291980 15 O 3.945300 6.133631 3.944763 5.173884 3.856648 16 O 6.129141 3.943918 6.132034 5.184454 3.856501 17 O 4.388992 4.401303 4.392910 6.242304 1.173307 11 12 13 14 15 11 C 0.000000 12 C 2.901316 0.000000 13 C 4.120650 2.901026 0.000000 14 O 3.818529 1.172184 3.818016 0.000000 15 O 1.172651 3.810366 5.293081 4.541216 0.000000 16 O 5.293054 3.809964 1.172627 4.540478 6.465359 17 O 3.848650 5.293103 3.848435 6.465287 4.602838 16 17 16 O 0.000000 17 O 4.602581 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 -0.000073 0.056572 -0.001191 2 15 0 2.444347 0.001553 0.000006 3 15 0 -2.444456 0.001319 -0.000094 4 17 0 3.618957 1.909315 -0.005623 5 17 0 3.450636 -1.056424 -1.700595 6 17 0 3.447130 -1.043565 1.710563 7 17 0 -3.450659 -1.059381 -1.699021 8 17 0 -3.448025 -1.040552 1.712017 9 17 0 -3.618370 1.909473 -0.009478 10 6 0 -0.000098 -2.003221 0.016410 11 6 0 -0.000313 0.091703 2.058890 12 6 0 -0.000097 2.116422 -0.019125 13 6 0 -0.000357 0.056271 -2.061607 14 8 0 -0.000463 3.288560 -0.029476 15 8 0 0.000077 0.127549 3.230994 16 8 0 0.001569 0.072017 -3.234126 17 8 0 0.000759 -3.176485 0.026392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991585 0.1332385 0.1331265 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 996.0093787049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030705 A.U. after 13 cycles Convg = 0.6430D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000178489 -0.000037993 0.000010838 2 15 0.000037857 0.000006788 -0.000014317 3 15 -0.000024015 -0.000006409 0.000008778 4 17 -0.000008061 0.000004080 -0.000006028 5 17 -0.000006127 -0.000003216 0.000011637 6 17 -0.000006070 0.000001748 0.000001093 7 17 -0.000000472 -0.000005342 0.000005274 8 17 -0.000000533 -0.000004507 -0.000001183 9 17 0.000023725 0.000005782 -0.000005698 10 6 -0.000072988 -0.000034822 0.000024913 11 6 -0.000096929 0.000030004 -0.000059736 12 6 0.000005134 0.000038039 -0.000015255 13 6 -0.000181751 0.000077044 0.000027507 14 8 -0.000009345 -0.000045168 0.000022241 15 8 0.000035677 -0.000006874 0.000055728 16 8 0.000090777 -0.000059433 -0.000039344 17 8 0.000034633 0.000040279 -0.000026448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181751 RMS 0.000049148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199721 RMS 0.000036433 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.09D-06 DEPred=-1.23D-06 R= 8.92D-01 SS= 1.41D+00 RLast= 7.42D-03 DXNew= 1.4270D+00 2.2246D-02 Trust test= 8.92D-01 RLast= 7.42D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00230 0.02312 0.02914 0.03073 Eigenvalues --- 0.03499 0.03773 0.04436 0.04436 0.04436 Eigenvalues --- 0.04436 0.04507 0.04778 0.06420 0.07310 Eigenvalues --- 0.09292 0.10075 0.10130 0.10225 0.10586 Eigenvalues --- 0.11362 0.11443 0.11451 0.11455 0.11456 Eigenvalues --- 0.13623 0.13712 0.13714 0.15237 0.17585 Eigenvalues --- 0.18295 0.19723 0.21222 0.24960 0.24985 Eigenvalues --- 0.24988 0.25000 0.25000 0.25007 0.26471 Eigenvalues --- 0.29384 1.08562 1.08595 1.08666 1.12986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.16483556D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.66758 0.72660 -0.20302 -0.17852 -0.01265 Iteration 1 RMS(Cart)= 0.00103825 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62046 -0.00002 0.00010 -0.00036 -0.00026 4.62019 R2 4.62039 0.00000 0.00014 -0.00030 -0.00017 4.62023 R3 3.89259 0.00001 0.00018 -0.00005 0.00013 3.89272 R4 3.89356 0.00001 0.00015 -0.00008 0.00007 3.89363 R5 3.89270 0.00001 0.00014 -0.00011 0.00003 3.89273 R6 3.89362 0.00000 0.00019 -0.00014 0.00005 3.89368 R7 4.23370 0.00000 -0.00026 0.00034 0.00007 4.23377 R8 4.23567 -0.00001 -0.00008 0.00007 -0.00002 4.23566 R9 4.23562 0.00000 -0.00026 0.00037 0.00010 4.23573 R10 4.23564 -0.00001 -0.00010 0.00012 0.00002 4.23566 R11 4.23567 0.00000 -0.00011 0.00017 0.00005 4.23573 R12 4.23367 0.00001 -0.00038 0.00047 0.00009 4.23376 R13 2.21723 0.00005 -0.00012 0.00010 -0.00002 2.21721 R14 2.21599 0.00005 -0.00010 0.00009 -0.00001 2.21598 R15 2.21511 0.00005 -0.00010 0.00011 0.00000 2.21511 R16 2.21594 0.00006 -0.00013 0.00013 0.00000 2.21595 A1 1.54830 -0.00005 -0.00015 -0.00011 -0.00027 1.54804 A2 1.57081 -0.00008 -0.00009 -0.00017 -0.00026 1.57055 A3 1.59331 0.00000 0.00014 0.00008 0.00022 1.59354 A4 1.57142 -0.00008 -0.00009 -0.00002 -0.00011 1.57131 A5 1.54818 0.00002 -0.00020 0.00000 -0.00020 1.54798 A6 1.57062 0.00008 0.00007 0.00013 0.00020 1.57082 A7 1.59339 0.00003 0.00021 0.00003 0.00024 1.59363 A8 1.57110 0.00008 0.00011 0.00009 0.00020 1.57130 A9 1.57930 0.00000 -0.00004 0.00032 0.00028 1.57958 A10 1.57920 0.00000 0.00000 0.00028 0.00028 1.57947 A11 1.56245 0.00000 0.00001 -0.00028 -0.00027 1.56219 A12 1.56224 0.00000 0.00003 -0.00032 -0.00029 1.56195 A13 2.10017 0.00002 0.00001 0.00024 0.00025 2.10043 A14 2.04776 0.00002 -0.00008 0.00008 0.00001 2.04777 A15 2.04670 0.00000 -0.00009 0.00005 -0.00004 2.04666 A16 1.73620 -0.00003 0.00014 -0.00023 -0.00009 1.73611 A17 1.73595 -0.00001 -0.00005 -0.00010 -0.00016 1.73580 A18 1.72954 -0.00001 0.00011 -0.00014 -0.00003 1.72951 A19 2.04784 -0.00001 -0.00014 -0.00006 -0.00020 2.04764 A20 2.04707 -0.00001 -0.00019 -0.00007 -0.00026 2.04681 A21 2.09972 0.00006 0.00016 0.00051 0.00068 2.10039 A22 1.72947 0.00001 0.00022 -0.00012 0.00010 1.72957 A23 1.73621 -0.00003 0.00001 -0.00023 -0.00021 1.73600 A24 1.73604 -0.00003 -0.00002 -0.00015 -0.00017 1.73587 A25 3.14085 0.00008 0.00077 0.00018 0.00095 3.14180 A26 3.14137 0.00008 0.00005 0.00096 0.00101 3.14238 A27 3.14129 0.00002 0.00029 -0.00033 -0.00004 3.14126 A28 3.14360 -0.00020 -0.00132 -0.00081 -0.00213 3.14147 A29 3.14164 0.00001 0.00005 -0.00001 0.00004 3.14168 A30 3.12390 -0.00005 -0.00083 -0.00003 -0.00086 3.12304 A31 3.14176 0.00000 0.00007 -0.00003 0.00004 3.14180 A32 3.12386 -0.00006 -0.00091 0.00005 -0.00086 3.12301 D1 -3.13625 0.00000 -0.00001 -0.00013 -0.00013 -3.13639 D2 1.03271 0.00000 -0.00015 -0.00009 -0.00024 1.03247 D3 -1.02345 0.00000 -0.00016 -0.00001 -0.00017 -1.02362 D4 -1.55695 0.00000 -0.00004 0.00019 0.00015 -1.55680 D5 2.61202 0.00000 -0.00019 0.00023 0.00004 2.61205 D6 0.55585 0.00000 -0.00020 0.00031 0.00011 0.55596 D7 0.00550 0.00000 -0.00003 -0.00009 -0.00012 0.00538 D8 -2.10872 0.00000 -0.00018 -0.00005 -0.00023 -2.10895 D9 2.11830 0.00000 -0.00019 0.00003 -0.00016 2.11814 D10 1.56775 0.00000 0.00000 -0.00041 -0.00041 1.56733 D11 -0.54647 0.00000 -0.00015 -0.00037 -0.00052 -0.54700 D12 -2.60264 0.00000 -0.00016 -0.00029 -0.00045 -2.60309 D13 2.12594 0.00001 0.00021 0.00000 0.00021 2.12615 D14 -2.12040 -0.00001 0.00009 -0.00032 -0.00023 -2.12063 D15 0.00194 0.00000 0.00009 -0.00014 -0.00004 0.00190 D16 0.00157 0.00000 -0.00002 -0.00001 -0.00003 0.00154 D17 2.03841 -0.00001 -0.00014 -0.00033 -0.00047 2.03794 D18 -2.12243 0.00000 -0.00013 -0.00015 -0.00028 -2.12271 D19 -2.03501 0.00001 0.00012 0.00012 0.00024 -2.03476 D20 0.00184 0.00000 0.00000 -0.00020 -0.00020 0.00164 D21 2.12418 0.00000 0.00000 -0.00001 -0.00001 2.12417 D22 -1.03114 0.00000 0.00014 0.00008 0.00022 -1.03092 D23 1.02531 0.00000 0.00016 -0.00020 -0.00003 1.02528 D24 3.13817 0.00000 0.00010 -0.00001 0.00009 3.13826 D25 -2.61045 0.00000 0.00018 -0.00023 -0.00005 -2.61050 D26 -0.55400 0.00000 0.00020 -0.00051 -0.00031 -0.55430 D27 1.55886 0.00000 0.00014 -0.00032 -0.00018 1.55868 D28 2.11029 0.00000 0.00017 0.00005 0.00021 2.11051 D29 -2.11644 0.00000 0.00019 -0.00023 -0.00005 -2.11649 D30 -0.00358 0.00000 0.00012 -0.00004 0.00008 -0.00350 D31 0.54805 0.00000 0.00013 0.00036 0.00050 0.54855 D32 2.60450 0.00000 0.00016 0.00008 0.00024 2.60474 D33 -1.56583 0.00000 0.00009 0.00027 0.00036 -1.56546 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003330 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-5.292189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000140 -0.036877 0.024861 2 15 0 -2.444346 -0.001569 -0.003121 3 15 0 2.444123 0.026243 0.000608 4 17 0 -3.611195 -1.675489 0.922036 5 17 0 -3.449355 0.086437 -2.004657 6 17 0 -3.457428 1.740116 0.978866 7 17 0 3.450785 0.128779 -1.999404 8 17 0 3.436191 1.777565 0.986897 9 17 0 3.628475 -1.636085 0.924405 10 6 0 -0.009324 1.769342 -0.965504 11 6 0 -0.007067 0.937790 1.840157 12 6 0 0.009566 -1.843272 1.014919 13 6 0 0.007239 -1.043101 -1.773163 14 8 0 0.015326 -2.871265 1.578139 15 8 0 -0.010442 1.477788 2.881065 16 8 0 0.011783 -1.630233 -2.788206 17 8 0 -0.014474 2.798091 -1.529662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444901 0.000000 3 P 2.444918 4.888550 0.000000 4 Cl 4.065922 2.240416 6.357028 0.000000 5 Cl 4.004144 2.241414 6.225576 3.419957 0.000000 6 Cl 4.002825 2.241450 6.222754 3.419537 3.411177 7 Cl 4.004003 6.225327 2.241412 7.852500 6.900272 8 Cl 4.003019 6.223035 2.241449 7.848150 7.695457 9 Cl 4.065890 6.356972 2.240407 7.239778 7.851252 10 C 2.059936 3.160955 3.160882 5.329460 3.968100 11 C 2.060419 3.196935 3.197373 4.545538 5.230367 12 C 2.059943 3.232639 3.232797 3.625837 4.980537 13 C 2.060444 3.198141 3.198150 4.555994 3.643829 14 O 3.232129 4.097014 4.096732 3.874533 5.795554 15 O 3.232989 4.053506 4.053259 5.171690 6.134513 16 O 3.232996 4.054851 4.054340 5.185934 3.942129 17 O 3.233233 4.009077 4.008687 6.241806 4.401942 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.693497 0.000000 8 Cl 6.893726 3.411261 0.000000 9 Cl 7.849313 3.419793 3.419633 0.000000 10 C 3.958642 3.966453 3.960242 5.329378 0.000000 11 C 3.645619 5.230054 3.645450 4.547593 2.926297 12 C 4.986183 4.981678 4.985279 3.625964 4.119879 13 C 5.227225 3.644516 5.227983 4.554322 2.926162 14 O 5.803790 5.796677 5.802026 3.874001 5.292065 15 O 3.945743 6.133424 3.944239 5.173629 3.857602 16 O 6.130702 3.942469 6.131155 5.183047 3.857434 17 O 4.389300 4.399307 4.391086 6.241430 1.173297 11 12 13 14 15 11 C 0.000000 12 C 2.900965 0.000000 13 C 4.120706 2.900634 0.000000 14 O 3.818122 1.172186 3.817522 0.000000 15 O 1.172646 3.809506 5.293112 4.540103 0.000000 16 O 5.293094 3.809088 1.172628 4.539289 6.465363 17 O 3.849215 5.293177 3.848964 6.465363 4.604099 16 17 16 O 0.000000 17 O 4.603767 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 0.000037 0.057002 -0.001221 2 15 0 2.444303 0.001315 -0.000124 3 15 0 -2.444246 0.001285 0.000037 4 17 0 3.619939 1.908493 -0.004037 5 17 0 3.450273 -1.055570 -1.701581 6 17 0 3.446774 -1.045617 1.709580 7 17 0 -3.449998 -1.058313 -1.699859 8 17 0 -3.446951 -1.042763 1.711365 9 17 0 -3.619837 1.908469 -0.007422 10 6 0 -0.000006 -2.002876 0.014230 11 6 0 0.000382 0.090552 2.058925 12 6 0 0.000119 2.116885 -0.017026 13 6 0 -0.000034 0.059426 -2.061664 14 8 0 -0.000229 3.289035 -0.026204 15 8 0 -0.000071 0.126284 3.231026 16 8 0 -0.000502 0.077461 -3.234153 17 8 0 -0.000271 -3.176141 0.022954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991613 0.1332380 0.1331282 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 996.0056088627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031020 A.U. after 12 cycles Convg = 0.5220D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000097205 -0.000027603 0.000011182 2 15 -0.000013150 0.000005193 -0.000001564 3 15 0.000003933 -0.000001058 0.000005610 4 17 0.000004523 0.000001090 -0.000006911 5 17 -0.000001191 -0.000003108 0.000006474 6 17 0.000001920 -0.000000644 -0.000003591 7 17 -0.000000162 0.000002011 0.000004253 8 17 -0.000000316 -0.000003387 -0.000007368 9 17 -0.000002911 0.000001237 -0.000001993 10 6 0.000026454 -0.000053052 0.000031353 11 6 0.000068495 -0.000000709 -0.000059938 12 6 0.000039673 0.000043719 -0.000021100 13 6 0.000052739 0.000061005 0.000044271 14 8 -0.000017515 -0.000042519 0.000022287 15 8 -0.000030977 0.000013355 0.000050654 16 8 -0.000022040 -0.000041483 -0.000045477 17 8 -0.000012271 0.000045951 -0.000028141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097205 RMS 0.000031200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068112 RMS 0.000019216 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -3.15D-07 DEPred=-5.29D-07 R= 5.95D-01 Trust test= 5.95D-01 RLast= 3.41D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00230 0.02229 0.02963 0.03072 Eigenvalues --- 0.03499 0.03678 0.04436 0.04436 0.04436 Eigenvalues --- 0.04437 0.04507 0.06018 0.06420 0.09229 Eigenvalues --- 0.09511 0.09992 0.10131 0.10340 0.10557 Eigenvalues --- 0.11370 0.11441 0.11451 0.11455 0.11456 Eigenvalues --- 0.13646 0.13711 0.13715 0.15280 0.17650 Eigenvalues --- 0.18410 0.19612 0.21314 0.24959 0.24986 Eigenvalues --- 0.24990 0.24999 0.25005 0.25033 0.28513 Eigenvalues --- 0.31735 1.08579 1.08605 1.08667 1.13968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.75958702D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64425 0.26897 0.18332 -0.04437 -0.05217 Iteration 1 RMS(Cart)= 0.00019783 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62019 0.00001 0.00011 -0.00006 0.00005 4.62024 R2 4.62023 0.00000 0.00009 -0.00007 0.00002 4.62025 R3 3.89272 -0.00001 0.00000 -0.00002 -0.00002 3.89269 R4 3.89363 0.00000 0.00001 -0.00001 0.00000 3.89363 R5 3.89273 0.00000 0.00003 -0.00001 0.00002 3.89274 R6 3.89368 -0.00001 0.00003 -0.00006 -0.00003 3.89365 R7 4.23377 -0.00001 -0.00009 0.00005 -0.00004 4.23373 R8 4.23566 -0.00001 -0.00002 -0.00002 -0.00004 4.23562 R9 4.23573 0.00000 -0.00011 0.00009 -0.00002 4.23571 R10 4.23566 0.00000 -0.00004 0.00001 -0.00003 4.23563 R11 4.23573 -0.00001 -0.00005 0.00001 -0.00004 4.23568 R12 4.23376 0.00000 -0.00013 0.00010 -0.00002 4.23373 R13 2.21721 0.00005 -0.00003 0.00007 0.00004 2.21725 R14 2.21598 0.00005 -0.00003 0.00006 0.00004 2.21602 R15 2.21511 0.00005 -0.00003 0.00007 0.00003 2.21515 R16 2.21595 0.00006 -0.00004 0.00008 0.00004 2.21599 A1 1.54804 0.00001 0.00007 -0.00006 0.00000 1.54804 A2 1.57055 0.00004 0.00007 0.00002 0.00009 1.57064 A3 1.59354 0.00002 -0.00004 0.00008 0.00004 1.59358 A4 1.57131 0.00003 0.00002 0.00002 0.00004 1.57135 A5 1.54798 -0.00001 0.00002 -0.00003 -0.00001 1.54797 A6 1.57082 -0.00004 -0.00005 0.00000 -0.00006 1.57076 A7 1.59363 -0.00002 -0.00005 0.00001 -0.00003 1.59360 A8 1.57130 -0.00004 -0.00004 -0.00004 -0.00008 1.57122 A9 1.57958 0.00000 -0.00012 0.00007 -0.00005 1.57953 A10 1.57947 -0.00001 -0.00011 0.00004 -0.00006 1.57941 A11 1.56219 0.00000 0.00010 -0.00005 0.00005 1.56224 A12 1.56195 0.00001 0.00012 -0.00006 0.00006 1.56201 A13 2.10043 -0.00001 -0.00009 0.00007 -0.00002 2.10040 A14 2.04777 0.00001 -0.00001 0.00002 0.00001 2.04778 A15 2.04666 0.00000 0.00000 0.00002 0.00001 2.04668 A16 1.73611 0.00000 0.00006 -0.00011 -0.00004 1.73606 A17 1.73580 0.00001 0.00003 0.00001 0.00004 1.73584 A18 1.72951 0.00000 0.00003 -0.00004 0.00000 1.72951 A19 2.04764 0.00000 0.00005 -0.00006 -0.00001 2.04763 A20 2.04681 0.00001 0.00006 -0.00004 0.00002 2.04683 A21 2.10039 -0.00001 -0.00021 0.00021 0.00001 2.10040 A22 1.72957 -0.00001 0.00002 -0.00006 -0.00004 1.72953 A23 1.73600 0.00000 0.00007 -0.00007 0.00000 1.73600 A24 1.73587 0.00000 0.00005 -0.00002 0.00003 1.73589 A25 3.14180 -0.00003 -0.00025 0.00018 -0.00007 3.14173 A26 3.14238 -0.00007 -0.00031 -0.00052 -0.00083 3.14155 A27 3.14126 0.00004 0.00021 0.00025 0.00046 3.14172 A28 3.14147 0.00005 0.00036 -0.00004 0.00032 3.14179 A29 3.14168 0.00000 0.00000 0.00007 0.00007 3.14175 A30 3.12304 -0.00002 0.00009 -0.00047 -0.00038 3.12266 A31 3.14180 0.00000 0.00000 0.00003 0.00004 3.14183 A32 3.12301 -0.00002 0.00007 -0.00046 -0.00040 3.12261 D1 -3.13639 0.00000 0.00003 -0.00008 -0.00005 -3.13644 D2 1.03247 0.00000 0.00003 0.00000 0.00002 1.03249 D3 -1.02362 0.00000 -0.00001 0.00001 0.00000 -1.02362 D4 -1.55680 -0.00001 -0.00009 -0.00001 -0.00010 -1.55690 D5 2.61205 0.00000 -0.00009 0.00006 -0.00003 2.61203 D6 0.55596 0.00000 -0.00013 0.00008 -0.00005 0.55592 D7 0.00538 0.00000 0.00002 -0.00006 -0.00005 0.00533 D8 -2.10895 0.00000 0.00002 0.00001 0.00003 -2.10893 D9 2.11814 0.00000 -0.00002 0.00003 0.00001 2.11815 D10 1.56733 0.00000 0.00013 -0.00012 0.00001 1.56735 D11 -0.54700 0.00001 0.00013 -0.00005 0.00009 -0.54691 D12 -2.60309 0.00001 0.00010 -0.00003 0.00007 -2.60302 D13 2.12615 0.00000 -0.00004 -0.00005 -0.00010 2.12605 D14 -2.12063 -0.00001 0.00011 -0.00026 -0.00016 -2.12079 D15 0.00190 0.00000 0.00003 -0.00010 -0.00008 0.00182 D16 0.00154 0.00000 -0.00002 0.00001 -0.00001 0.00153 D17 2.03794 0.00000 0.00013 -0.00020 -0.00006 2.03788 D18 -2.12271 0.00000 0.00006 -0.00004 0.00002 -2.12270 D19 -2.03476 0.00000 -0.00009 0.00007 -0.00002 -2.03479 D20 0.00164 0.00000 0.00006 -0.00014 -0.00008 0.00156 D21 2.12417 0.00000 -0.00002 0.00002 0.00000 2.12417 D22 -1.03092 0.00000 -0.00005 0.00002 -0.00003 -1.03094 D23 1.02528 0.00000 0.00007 -0.00016 -0.00008 1.02519 D24 3.13826 0.00000 0.00000 -0.00002 -0.00002 3.13824 D25 -2.61050 0.00000 0.00007 -0.00005 0.00002 -2.61048 D26 -0.55430 0.00000 0.00019 -0.00022 -0.00004 -0.55434 D27 1.55868 0.00000 0.00012 -0.00009 0.00002 1.55870 D28 2.11051 0.00000 -0.00004 0.00000 -0.00003 2.11047 D29 -2.11649 0.00000 0.00008 -0.00017 -0.00009 -2.11658 D30 -0.00350 0.00000 0.00001 -0.00004 -0.00003 -0.00353 D31 0.54855 0.00000 -0.00015 0.00006 -0.00009 0.54846 D32 2.60474 -0.00001 -0.00003 -0.00011 -0.00015 2.60460 D33 -1.56546 0.00000 -0.00010 0.00002 -0.00008 -1.56554 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-7.546067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4449 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 2.0599 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0604 -DE/DX = 0.0 ! ! R5 R(1,12) 2.0599 -DE/DX = 0.0 ! ! R6 R(1,13) 2.0604 -DE/DX = 0.0 ! ! R7 R(2,4) 2.2404 -DE/DX = 0.0 ! ! R8 R(2,5) 2.2414 -DE/DX = 0.0 ! ! R9 R(2,6) 2.2415 -DE/DX = 0.0 ! ! R10 R(3,7) 2.2414 -DE/DX = 0.0 ! ! R11 R(3,8) 2.2414 -DE/DX = 0.0 ! ! R12 R(3,9) 2.2404 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1733 -DE/DX = 0.0001 ! ! R14 R(11,15) 1.1726 -DE/DX = 0.0001 ! ! R15 R(12,14) 1.1722 -DE/DX = 0.0 ! ! R16 R(13,16) 1.1726 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 88.6959 -DE/DX = 0.0 ! ! A2 A(2,1,11) 89.9859 -DE/DX = 0.0 ! ! A3 A(2,1,12) 91.303 -DE/DX = 0.0 ! ! A4 A(2,1,13) 90.0292 -DE/DX = 0.0 ! ! A5 A(3,1,10) 88.6928 -DE/DX = 0.0 ! ! A6 A(3,1,11) 90.0014 -DE/DX = 0.0 ! ! A7 A(3,1,12) 91.3083 -DE/DX = 0.0 ! ! A8 A(3,1,13) 90.0291 -DE/DX = 0.0 ! ! A9 A(10,1,11) 90.5032 -DE/DX = 0.0 ! ! A10 A(10,1,13) 90.4972 -DE/DX = 0.0 ! ! A11 A(11,1,12) 89.5066 -DE/DX = 0.0 ! ! A12 A(12,1,13) 89.493 -DE/DX = 0.0 ! ! A13 A(1,2,4) 120.3456 -DE/DX = 0.0 ! ! A14 A(1,2,5) 117.3286 -DE/DX = 0.0 ! ! A15 A(1,2,6) 117.265 -DE/DX = 0.0 ! ! A16 A(4,2,5) 99.4715 -DE/DX = 0.0 ! ! A17 A(4,2,6) 99.4538 -DE/DX = 0.0 ! ! A18 A(5,2,6) 99.0937 -DE/DX = 0.0 ! ! A19 A(1,3,7) 117.3213 -DE/DX = 0.0 ! ! A20 A(1,3,8) 117.2735 -DE/DX = 0.0 ! ! A21 A(1,3,9) 120.3436 -DE/DX = 0.0 ! ! A22 A(7,3,8) 99.0971 -DE/DX = 0.0 ! ! A23 A(7,3,9) 99.4653 -DE/DX = 0.0 ! ! A24 A(8,3,9) 99.4578 -DE/DX = 0.0 ! ! A25 L(1,10,17,2,-1) 180.0118 -DE/DX = 0.0 ! ! A26 L(1,11,15,2,-1) 180.0454 -DE/DX = -0.0001 ! ! A27 L(1,12,14,3,-1) 179.9807 -DE/DX = 0.0 ! ! A28 L(1,13,16,3,-1) 179.9928 -DE/DX = 0.0 ! ! A29 L(1,10,17,2,-2) 180.0049 -DE/DX = 0.0 ! ! A30 L(1,11,15,2,-2) 178.9373 -DE/DX = 0.0 ! ! A31 L(1,12,14,3,-2) 180.0119 -DE/DX = 0.0 ! ! A32 L(1,13,16,3,-2) 178.9351 -DE/DX = 0.0 ! ! D1 D(10,1,2,4) -179.7017 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) 59.156 -DE/DX = 0.0 ! ! D3 D(10,1,2,6) -58.6493 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -89.1981 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 149.6596 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 31.8543 -DE/DX = 0.0 ! ! D7 D(12,1,2,4) 0.3081 -DE/DX = 0.0 ! ! D8 D(12,1,2,5) -120.8342 -DE/DX = 0.0 ! ! D9 D(12,1,2,6) 121.3605 -DE/DX = 0.0 ! ! D10 D(13,1,2,4) 89.8016 -DE/DX = 0.0 ! ! D11 D(13,1,2,5) -31.3407 -DE/DX = 0.0 ! ! D12 D(13,1,2,6) -149.146 -DE/DX = 0.0 ! ! D13 D(4,2,3,7) 121.8195 -DE/DX = 0.0 ! ! D14 D(4,2,3,8) -121.5033 -DE/DX = 0.0 ! ! D15 D(4,2,3,9) 0.1088 -DE/DX = 0.0 ! ! D16 D(5,2,3,7) 0.0882 -DE/DX = 0.0 ! ! D17 D(5,2,3,8) 116.7654 -DE/DX = 0.0 ! ! D18 D(5,2,3,9) -121.6225 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) -116.5834 -DE/DX = 0.0 ! ! D20 D(6,2,3,8) 0.0939 -DE/DX = 0.0 ! ! D21 D(6,2,3,9) 121.706 -DE/DX = 0.0 ! ! D22 D(10,1,3,7) -59.0671 -DE/DX = 0.0 ! ! D23 D(10,1,3,8) 58.744 -DE/DX = 0.0 ! ! D24 D(10,1,3,9) 179.8091 -DE/DX = 0.0 ! ! D25 D(11,1,3,7) -149.5704 -DE/DX = 0.0 ! ! D26 D(11,1,3,8) -31.7593 -DE/DX = 0.0 ! ! D27 D(11,1,3,9) 89.3058 -DE/DX = 0.0 ! ! D28 D(12,1,3,7) 120.9231 -DE/DX = 0.0 ! ! D29 D(12,1,3,8) -121.2658 -DE/DX = 0.0 ! ! D30 D(12,1,3,9) -0.2008 -DE/DX = 0.0 ! ! D31 D(13,1,3,7) 31.4295 -DE/DX = 0.0 ! ! D32 D(13,1,3,8) 149.2406 -DE/DX = 0.0 ! ! D33 D(13,1,3,9) -89.6943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000140 -0.036877 0.024861 2 15 0 -2.444346 -0.001569 -0.003121 3 15 0 2.444123 0.026243 0.000608 4 17 0 -3.611195 -1.675489 0.922036 5 17 0 -3.449355 0.086437 -2.004657 6 17 0 -3.457428 1.740116 0.978866 7 17 0 3.450785 0.128779 -1.999404 8 17 0 3.436191 1.777565 0.986897 9 17 0 3.628475 -1.636085 0.924405 10 6 0 -0.009324 1.769342 -0.965504 11 6 0 -0.007067 0.937790 1.840157 12 6 0 0.009566 -1.843272 1.014919 13 6 0 0.007239 -1.043101 -1.773163 14 8 0 0.015326 -2.871265 1.578139 15 8 0 -0.010442 1.477788 2.881065 16 8 0 0.011783 -1.630233 -2.788206 17 8 0 -0.014474 2.798091 -1.529662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444901 0.000000 3 P 2.444918 4.888550 0.000000 4 Cl 4.065922 2.240416 6.357028 0.000000 5 Cl 4.004144 2.241414 6.225576 3.419957 0.000000 6 Cl 4.002825 2.241450 6.222754 3.419537 3.411177 7 Cl 4.004003 6.225327 2.241412 7.852500 6.900272 8 Cl 4.003019 6.223035 2.241449 7.848150 7.695457 9 Cl 4.065890 6.356972 2.240407 7.239778 7.851252 10 C 2.059936 3.160955 3.160882 5.329460 3.968100 11 C 2.060419 3.196935 3.197373 4.545538 5.230367 12 C 2.059943 3.232639 3.232797 3.625837 4.980537 13 C 2.060444 3.198141 3.198150 4.555994 3.643829 14 O 3.232129 4.097014 4.096732 3.874533 5.795554 15 O 3.232989 4.053506 4.053259 5.171690 6.134513 16 O 3.232996 4.054851 4.054340 5.185934 3.942129 17 O 3.233233 4.009077 4.008687 6.241806 4.401942 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.693497 0.000000 8 Cl 6.893726 3.411261 0.000000 9 Cl 7.849313 3.419793 3.419633 0.000000 10 C 3.958642 3.966453 3.960242 5.329378 0.000000 11 C 3.645619 5.230054 3.645450 4.547593 2.926297 12 C 4.986183 4.981678 4.985279 3.625964 4.119879 13 C 5.227225 3.644516 5.227983 4.554322 2.926162 14 O 5.803790 5.796677 5.802026 3.874001 5.292065 15 O 3.945743 6.133424 3.944239 5.173629 3.857602 16 O 6.130702 3.942469 6.131155 5.183047 3.857434 17 O 4.389300 4.399307 4.391086 6.241430 1.173297 11 12 13 14 15 11 C 0.000000 12 C 2.900965 0.000000 13 C 4.120706 2.900634 0.000000 14 O 3.818122 1.172186 3.817522 0.000000 15 O 1.172646 3.809506 5.293112 4.540103 0.000000 16 O 5.293094 3.809088 1.172628 4.539289 6.465363 17 O 3.849215 5.293177 3.848964 6.465363 4.604099 16 17 16 O 0.000000 17 O 4.603767 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 0.000037 0.057002 -0.001221 2 15 0 2.444303 0.001315 -0.000124 3 15 0 -2.444246 0.001285 0.000037 4 17 0 3.619939 1.908493 -0.004037 5 17 0 3.450273 -1.055570 -1.701581 6 17 0 3.446774 -1.045617 1.709580 7 17 0 -3.449998 -1.058313 -1.699859 8 17 0 -3.446951 -1.042763 1.711365 9 17 0 -3.619837 1.908469 -0.007422 10 6 0 -0.000006 -2.002876 0.014230 11 6 0 0.000382 0.090552 2.058925 12 6 0 0.000119 2.116885 -0.017026 13 6 0 -0.000034 0.059426 -2.061664 14 8 0 -0.000229 3.289035 -0.026204 15 8 0 -0.000071 0.126284 3.231026 16 8 0 -0.000502 0.077461 -3.234153 17 8 0 -0.000271 -3.176141 0.022954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991613 0.1332380 0.1331282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28398 -19.28307 -19.28305 -19.28278 -10.37113 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53007 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20140 -1.20053 -1.19993 Alpha occ. eigenvalues -- -1.19976 -0.90486 -0.90412 -0.85127 -0.85125 Alpha occ. eigenvalues -- -0.85063 -0.85061 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59712 -0.59683 -0.52216 -0.51372 Alpha occ. eigenvalues -- -0.50928 -0.50728 -0.50696 -0.50442 -0.50128 Alpha occ. eigenvalues -- -0.50112 -0.49715 -0.49045 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46717 -0.46512 -0.46468 -0.44295 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37767 -0.37753 -0.37749 -0.37742 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35847 -0.35843 -0.35794 Alpha occ. eigenvalues -- -0.35265 -0.35259 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29418 Alpha virt. eigenvalues -- -0.18307 -0.16607 -0.14272 -0.14197 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10064 -0.10028 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00914 0.01918 0.01938 0.02444 0.04424 Alpha virt. eigenvalues -- 0.19278 0.21688 0.21823 0.22082 0.22380 Alpha virt. eigenvalues -- 0.26682 0.27161 0.29709 0.29757 0.30811 Alpha virt. eigenvalues -- 0.31685 0.32352 0.34949 0.34996 0.37040 Alpha virt. eigenvalues -- 0.42287 0.43771 0.43855 0.45963 0.46556 Alpha virt. eigenvalues -- 0.49122 0.50131 0.52820 0.53589 0.54353 Alpha virt. eigenvalues -- 0.56082 0.56100 0.56867 0.62378 0.62956 Alpha virt. eigenvalues -- 0.64068 0.64106 0.65722 0.66253 0.66307 Alpha virt. eigenvalues -- 0.66336 0.66768 0.67494 0.68161 0.68892 Alpha virt. eigenvalues -- 0.71657 0.72027 0.72224 0.72359 0.72457 Alpha virt. eigenvalues -- 0.73576 0.76088 0.76405 0.77715 0.78497 Alpha virt. eigenvalues -- 0.78757 0.79063 0.79700 0.80231 0.82240 Alpha virt. eigenvalues -- 0.82788 0.86431 0.89053 0.89335 0.91807 Alpha virt. eigenvalues -- 0.92695 1.16135 1.20548 1.20924 1.66935 Alpha virt. eigenvalues -- 1.74719 1.74880 1.76676 6.01883 6.17118 Alpha virt. eigenvalues -- 6.27241 6.56736 6.78062 7.88011 12.42735 Alpha virt. eigenvalues -- 15.96753 17.25054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315747 -0.009376 -0.009351 -0.052777 -0.057786 -0.057878 2 P -0.009376 4.253919 -0.004782 0.167379 0.162594 0.162507 3 P -0.009351 -0.004782 4.253873 0.000031 0.000047 0.000047 4 Cl -0.052777 0.167379 0.000031 7.064079 -0.033734 -0.033760 5 Cl -0.057786 0.162594 0.000047 -0.033734 7.078623 -0.034073 6 Cl -0.057878 0.162507 0.000047 -0.033760 -0.034073 7.078911 7 Cl -0.057789 0.000047 0.162574 0.000000 0.000000 0.000000 8 Cl -0.057858 0.000047 0.162523 0.000000 0.000000 0.000000 9 Cl -0.052765 0.000031 0.167374 0.000000 0.000000 0.000000 10 C 0.008446 -0.008919 -0.008917 0.000066 0.001918 0.001939 11 C -0.017132 -0.006071 -0.006037 0.000686 0.000133 0.002294 12 C -0.055492 -0.003922 -0.003903 0.002676 0.000322 0.000318 13 C -0.017887 -0.005985 -0.005991 0.000673 0.002294 0.000135 14 O 0.010148 -0.001185 -0.001187 -0.000014 0.000000 0.000000 15 O 0.009872 -0.001144 -0.001146 0.000007 0.000000 0.000028 16 O 0.009870 -0.001145 -0.001145 0.000006 0.000027 0.000000 17 O 0.010359 -0.001146 -0.001147 0.000000 0.000058 0.000059 7 8 9 10 11 12 1 Mo -0.057789 -0.057858 -0.052765 0.008446 -0.017132 -0.055492 2 P 0.000047 0.000047 0.000031 -0.008919 -0.006071 -0.003922 3 P 0.162574 0.162523 0.167374 -0.008917 -0.006037 -0.003903 4 Cl 0.000000 0.000000 0.000000 0.000066 0.000686 0.002676 5 Cl 0.000000 0.000000 0.000000 0.001918 0.000133 0.000322 6 Cl 0.000000 0.000000 0.000000 0.001939 0.002294 0.000318 7 Cl 7.078681 -0.034068 -0.033746 0.001920 0.000133 0.000321 8 Cl -0.034068 7.078868 -0.033753 0.001935 0.002280 0.000319 9 Cl -0.033746 -0.033753 7.064098 0.000066 0.000683 0.002664 10 C 0.001920 0.001935 0.000066 5.289653 0.011897 -0.012337 11 C 0.000133 0.002280 0.000683 0.011897 5.329730 0.007470 12 C 0.000321 0.000319 0.002664 -0.012337 0.007470 5.382110 13 C 0.002285 0.000135 0.000675 0.011853 -0.012641 0.007414 14 O 0.000000 0.000000 -0.000013 0.000028 -0.000545 0.597797 15 O 0.000000 0.000029 0.000007 -0.000243 0.596399 -0.000638 16 O 0.000028 0.000000 0.000006 -0.000246 0.000029 -0.000640 17 O 0.000059 0.000059 0.000000 0.594691 -0.000353 0.000029 13 14 15 16 17 1 Mo -0.017887 0.010148 0.009872 0.009870 0.010359 2 P -0.005985 -0.001185 -0.001144 -0.001145 -0.001146 3 P -0.005991 -0.001187 -0.001146 -0.001145 -0.001147 4 Cl 0.000673 -0.000014 0.000007 0.000006 0.000000 5 Cl 0.002294 0.000000 0.000000 0.000027 0.000058 6 Cl 0.000135 0.000000 0.000028 0.000000 0.000059 7 Cl 0.002285 0.000000 0.000000 0.000028 0.000059 8 Cl 0.000135 0.000000 0.000029 0.000000 0.000059 9 Cl 0.000675 -0.000013 0.000007 0.000006 0.000000 10 C 0.011853 0.000028 -0.000243 -0.000246 0.594691 11 C -0.012641 -0.000545 0.596399 0.000029 -0.000353 12 C 0.007414 0.597797 -0.000638 -0.000640 0.000029 13 C 5.330804 -0.000549 0.000029 0.596440 -0.000358 14 O -0.000549 7.473147 0.000042 0.000042 0.000000 15 O 0.000029 0.000042 7.478416 0.000000 0.000030 16 O 0.596440 0.000042 0.000000 7.478292 0.000030 17 O -0.000358 0.000000 0.000030 0.000030 7.483488 Mulliken atomic charges: 1 1 Mo 0.081650 2 P 0.297149 3 P 0.297136 4 Cl -0.115317 5 Cl -0.120422 6 Cl -0.120526 7 Cl -0.120445 8 Cl -0.120515 9 Cl -0.115327 10 C 0.106251 11 C 0.091045 12 C 0.075492 13 C 0.090673 14 O -0.077707 15 O -0.081685 16 O -0.081592 17 O -0.085859 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081650 2 P 0.297149 3 P 0.297136 4 Cl -0.115317 5 Cl -0.120422 6 Cl -0.120526 7 Cl -0.120445 8 Cl -0.120515 9 Cl -0.115327 10 C 0.106251 11 C 0.091045 12 C 0.075492 13 C 0.090673 14 O -0.077707 15 O -0.081685 16 O -0.081592 17 O -0.085859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.3106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 0.3049 Z= -0.0065 Tot= 0.3049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6853 YY= -173.1378 ZZ= -173.2905 XY= 0.0009 XZ= -0.0009 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3141 YY= 2.2334 ZZ= 2.0807 XY= 0.0009 XZ= -0.0009 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -1.3362 ZZZ= -0.0305 XYY= 0.0067 XXY= 1.8961 XXZ= -0.0373 XZZ= 0.0092 YZZ= 1.9989 YYZ= 0.0147 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.6693 YYYY= -2111.2957 ZZZZ= -2105.2651 XXXY= 0.0028 XXXZ= -0.0019 YYYX= 0.0010 YYYZ= 1.5136 ZZZX= -0.0047 ZZZY= -1.4985 XXYY= -1428.1537 XXZZ= -1430.2577 YYZZ= -636.6327 XXYZ= 0.0113 YYXZ= -0.0017 ZZXY= 0.0006 N-N= 9.960056088627D+02 E-N=-3.394776924644D+03 KE= 5.115346264891D+02 B after Tr= 0.000000 0.000595 0.012325 Rot= 0.001393 -0.000564 0.250716 0.968059 Ang= 179.84 deg. Input z-matrix variables are not compatible with final structure. 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\03-F eb-2011\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=con ver=9\\trans optimisation\\0,1\Mo,0.0001402422,-0.0368766807,0.0248611 133\P,-2.4443457495,-0.0015690385,-0.0031207305\P,2.4441233228,0.02624 2541,0.0006080053\Cl,-3.6111954466,-1.6754894078,0.9220357997\Cl,-3.44 93551534,0.0864373075,-2.0046570438\Cl,-3.4574282873,1.7401157217,0.97 88661029\Cl,3.4507845739,0.128779498,-1.9994042266\Cl,3.4361913147,1.7 775649323,0.9868969773\Cl,3.628474585,-1.6360853734,0.9244050168\C,-0. 009324467,1.7693416873,-0.9655036459\C,-0.0070671302,0.9377896258,1.84 01570695\C,0.0095662926,-1.8432716574,1.0149189988\C,0.0072392263,-1.0 431013469,-1.7731632006\O,0.0153258334,-2.8712650157,1.5781390629\O,-0 .010442451,1.477787734,2.881064649\O,0.0117830213,-1.6302329251,-2.788 2058934\O,-0.0144744572,2.7980908679,-1.5296624347\\Version=EM64L-G09R evB.01\State=1-A\HF=-623.576031\RMSD=5.220e-10\RMSF=3.120e-05\Dipole=- 0.0000758,-0.105985,0.056207\Quadrupole=-3.2072912,1.6327381,1.574553, -0.0264889,-0.0029846,-0.0487245\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 46 minutes 52.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 3 16:56:17 2011.