Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36748/Gau-15236.inp -scrdir=/home/scan-user-1/run/36748/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15237. 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.5095257.cx1/rwf ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-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 -0.47619 0.02165 0. P 0 X1 2.41165 0. P 0 X2 Y1 0. 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 -0.47619 X2 -0.47619 X3 -2.38905 X4 0.07062 X5 0.88986 X6 1.43667 X7 -1.023 X8 -1.84224 X9 1.58381 X10 -0.47619 X11 -2.53619 X12 -0.47619 X13 -3.79459 X14 -0.47619 X15 -0.47619 X16 2.84221 Y1 -2.36835 Y2 3.10831 Y3 3.10831 Y4 3.10831 Y5 -3.06502 Y6 -3.06502 Y7 -3.06502 Y8 0.02165 Y9 0.02165 Y10 0.02165 Y11 0.02165 Y12 0.02165 Y13 0.02165 Y14 0.02165 Y15 0.02165 Z1 0.47299 Z2 -1.89308 Z3 1.42009 Z4 -0.47299 Z5 1.89308 Z6 -1.42009 Z7 0. Z8 2.06 Z9 0. Z10 -2.06 Z11 0. Z12 3.3184 Z13 -3.3184 Z14 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,10) 2.06 estimate D2E/DX2 ! ! R4 R(1,11) 2.06 estimate D2E/DX2 ! ! R5 R(1,12) 2.06 estimate D2E/DX2 ! ! R6 R(1,13) 2.06 estimate D2E/DX2 ! ! R7 R(2,4) 2.09 estimate D2E/DX2 ! ! R8 R(2,5) 2.09 estimate D2E/DX2 ! ! R9 R(2,6) 2.09 estimate D2E/DX2 ! ! R10 R(3,7) 2.09 estimate D2E/DX2 ! ! R11 R(3,8) 2.09 estimate D2E/DX2 ! ! R12 R(3,9) 2.09 estimate D2E/DX2 ! ! R13 R(10,17) 1.2584 estimate D2E/DX2 ! ! R14 R(11,15) 1.2584 estimate D2E/DX2 ! ! R15 R(12,14) 1.2584 estimate D2E/DX2 ! ! R16 R(13,16) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,13) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,10) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,11) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,12) 90.0 estimate D2E/DX2 ! ! A8 A(3,1,13) 90.0 estimate D2E/DX2 ! ! A9 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A10 A(10,1,13) 90.0 estimate D2E/DX2 ! ! A11 A(11,1,12) 90.0 estimate D2E/DX2 ! ! A12 A(12,1,13) 90.0 estimate D2E/DX2 ! ! A13 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A14 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A15 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,2,6) 109.4713 estimate D2E/DX2 ! ! A19 A(1,3,7) 109.4712 estimate D2E/DX2 ! ! A20 A(1,3,8) 109.4712 estimate D2E/DX2 ! ! A21 A(1,3,9) 109.4712 estimate D2E/DX2 ! ! A22 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! A23 A(7,3,9) 109.4712 estimate D2E/DX2 ! ! A24 A(8,3,9) 109.4713 estimate D2E/DX2 ! ! A25 L(1,10,17,2,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,11,15,2,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,12,14,2,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,13,16,2,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,17,2,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,11,15,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(1,12,14,2,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,13,16,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(10,1,2,4) -166.1111 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 73.8889 estimate D2E/DX2 ! ! D3 D(10,1,2,6) -46.1111 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -76.1111 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 163.8889 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 43.8889 estimate D2E/DX2 ! ! D7 D(12,1,2,4) 13.8889 estimate D2E/DX2 ! ! D8 D(12,1,2,5) -106.1111 estimate D2E/DX2 ! ! D9 D(12,1,2,6) 133.8889 estimate D2E/DX2 ! ! D10 D(13,1,2,4) 103.8889 estimate D2E/DX2 ! ! D11 D(13,1,2,5) -16.1111 estimate D2E/DX2 ! ! D12 D(13,1,2,6) -136.1111 estimate D2E/DX2 ! ! D13 D(4,2,3,7) -179.9999 estimate D2E/DX2 ! ! D14 D(4,2,3,8) -59.9999 estimate D2E/DX2 ! ! D15 D(4,2,3,9) 60.0001 estimate D2E/DX2 ! ! D16 D(5,2,3,7) 60.0001 estimate D2E/DX2 ! ! D17 D(5,2,3,8) -179.9999 estimate D2E/DX2 ! ! D18 D(5,2,3,9) -59.9999 estimate D2E/DX2 ! ! D19 D(6,2,3,7) -59.9999 estimate D2E/DX2 ! ! D20 D(6,2,3,8) 60.0001 estimate D2E/DX2 ! ! D21 D(6,2,3,9) -179.9999 estimate D2E/DX2 ! ! D22 D(10,1,3,7) -13.8888 estimate D2E/DX2 ! ! D23 D(10,1,3,8) 106.1112 estimate D2E/DX2 ! ! D24 D(10,1,3,9) -133.8888 estimate D2E/DX2 ! ! D25 D(11,1,3,7) -103.8888 estimate D2E/DX2 ! ! D26 D(11,1,3,8) 16.1112 estimate D2E/DX2 ! ! D27 D(11,1,3,9) 136.1112 estimate D2E/DX2 ! ! D28 D(12,1,3,7) 166.1112 estimate D2E/DX2 ! ! D29 D(12,1,3,8) -73.8888 estimate D2E/DX2 ! ! D30 D(12,1,3,9) 46.1112 estimate D2E/DX2 ! ! D31 D(13,1,3,7) 76.1112 estimate D2E/DX2 ! ! D32 D(13,1,3,8) -163.8888 estimate D2E/DX2 ! ! D33 D(13,1,3,9) -43.8888 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 -0.476190 0.021645 0.000000 2 15 0 -0.476190 2.411645 0.000000 3 15 0 -0.476190 -2.368355 0.000000 4 17 0 -2.389051 3.108312 0.472992 5 17 0 0.070617 3.108311 -1.893082 6 17 0 0.889863 3.108311 1.420090 7 17 0 1.436670 -3.065022 -0.472988 8 17 0 -1.023001 -3.065021 1.893081 9 17 0 -1.842241 -3.065021 -1.420092 10 6 0 1.583810 0.021645 0.000000 11 6 0 -0.476190 0.021645 2.060000 12 6 0 -2.536190 0.021645 0.000000 13 6 0 -0.476190 0.021645 -2.060000 14 8 0 -3.794590 0.021645 0.000000 15 8 0 -0.476190 0.021645 3.318400 16 8 0 -0.476190 0.021645 -3.318400 17 8 0 2.842210 0.021645 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.390000 0.000000 3 P 2.390000 4.780000 0.000000 4 Cl 3.662003 2.090000 5.820364 0.000000 5 Cl 3.662003 2.090000 5.820363 3.412956 0.000000 6 Cl 3.662003 2.090000 5.820363 3.412956 3.412956 7 Cl 3.662003 5.820364 2.090000 7.324007 6.480186 8 Cl 3.662003 5.820363 2.090000 6.480184 7.324005 9 Cl 3.662003 5.820363 2.090000 6.480186 6.480183 10 C 2.060000 3.155265 3.155265 5.053202 3.924413 11 C 2.060000 3.155265 3.155265 3.962971 5.045132 12 C 2.060000 3.155265 3.155265 3.126161 4.461693 13 C 2.060000 3.155265 3.155265 4.427482 3.139167 14 O 3.318400 4.089484 4.089484 3.424438 5.296328 15 O 3.318400 4.089484 4.089484 4.613339 6.081616 16 O 3.318400 4.089484 4.089484 5.249876 3.443550 17 O 3.318400 4.089484 4.089484 6.092398 4.559933 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.480184 0.000000 8 Cl 6.480185 3.412956 0.000000 9 Cl 7.324005 3.412956 3.412956 0.000000 10 C 3.467813 3.126161 4.461695 4.825142 0.000000 11 C 3.435563 4.427480 3.139167 4.848159 2.913280 12 C 4.825143 5.053202 3.924411 3.467814 4.120000 13 C 4.848158 3.962973 5.045132 3.435562 2.913280 14 O 5.786904 6.092399 4.559931 3.918653 5.378400 15 O 3.872620 5.249874 3.443551 5.817810 3.905813 16 O 5.817808 4.613341 6.081615 3.872618 3.905813 17 O 3.918650 3.424437 5.296330 5.786903 1.258400 11 12 13 14 15 11 C 0.000000 12 C 2.913280 0.000000 13 C 4.120000 2.913280 0.000000 14 O 3.905813 1.258400 3.905813 0.000000 15 O 1.258400 3.905813 5.378400 4.692926 0.000000 16 O 5.378400 3.905813 1.258400 4.692926 6.636800 17 O 3.905813 5.378400 3.905813 6.636800 4.692926 16 17 16 O 0.000000 17 O 4.692926 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 15 0 -2.315241 -0.138863 -0.576609 3 15 0 2.315241 0.138863 0.576609 4 17 0 -2.501131 -0.623854 -2.601042 5 17 0 -3.235139 1.702448 -0.214031 6 17 0 -3.234075 -1.616614 0.581015 7 17 0 2.501131 0.623850 2.601043 8 17 0 3.235140 -1.702447 0.214028 9 17 0 3.234075 1.616617 -0.581012 10 6 0 -0.496102 -0.029755 1.999149 11 6 0 0.123332 -2.056305 0.000000 12 6 0 0.496102 0.029755 -1.999149 13 6 0 -0.123332 2.056305 0.000000 14 8 0 0.799158 0.047932 -3.220377 15 8 0 0.198673 -3.312447 0.000000 16 8 0 -0.198673 3.312447 0.000000 17 8 0 -0.799158 -0.047932 3.220377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933346 0.1572291 0.1572291 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1022.6017406402 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 3 may be hypervalent but has no d functions. 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= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. 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 EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -617.264897587 A.U. after 14 cycles Convg = 0.8315D-08 -V/T = 2.2326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06716 -19.06714 -19.06712 -19.06710 -10.12732 Alpha occ. eigenvalues -- -10.12688 -10.12687 -10.12644 -2.42457 -1.46410 Alpha occ. eigenvalues -- -1.45524 -1.45521 -1.07368 -1.07325 -1.07325 Alpha occ. eigenvalues -- -1.07324 -0.94846 -0.94609 -0.87630 -0.87590 Alpha occ. eigenvalues -- -0.87584 -0.87546 -0.66428 -0.65851 -0.56093 Alpha occ. eigenvalues -- -0.53738 -0.52312 -0.52311 -0.48689 -0.48682 Alpha occ. eigenvalues -- -0.48256 -0.48233 -0.46994 -0.46382 -0.41261 Alpha occ. eigenvalues -- -0.40745 -0.40384 -0.39789 -0.39711 -0.39402 Alpha occ. eigenvalues -- -0.39039 -0.38805 -0.38403 -0.38106 -0.38097 Alpha occ. eigenvalues -- -0.37327 -0.37259 -0.36756 -0.36748 -0.36116 Alpha occ. eigenvalues -- -0.36098 -0.35866 -0.35727 -0.35394 -0.34129 Alpha occ. eigenvalues -- -0.34115 -0.34062 -0.31393 -0.21582 -0.21508 Alpha occ. eigenvalues -- -0.20595 Alpha virt. eigenvalues -- -0.11576 -0.11362 -0.05216 -0.05074 -0.02091 Alpha virt. eigenvalues -- -0.02019 -0.01954 -0.01298 -0.01265 -0.00297 Alpha virt. eigenvalues -- 0.02301 0.05361 0.05364 0.08189 0.10160 Alpha virt. eigenvalues -- 0.12243 0.14580 0.14617 0.38112 0.41987 Alpha virt. eigenvalues -- 0.48972 0.48993 0.50052 0.55533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.337161 0.043037 0.043037 -0.058941 -0.058876 -0.058137 2 P 0.043037 4.213701 -0.007312 0.133944 0.133815 0.132603 3 P 0.043037 -0.007312 4.213701 0.000090 0.000090 0.000091 4 Cl -0.058941 0.133944 0.000090 7.166758 -0.025979 -0.025832 5 Cl -0.058876 0.133815 0.000090 -0.025979 7.166597 -0.025814 6 Cl -0.058137 0.132603 0.000091 -0.025832 -0.025814 7.164832 7 Cl -0.058941 0.000090 0.133944 0.000000 -0.000001 -0.000001 8 Cl -0.058876 0.000090 0.133815 -0.000001 0.000000 -0.000001 9 Cl -0.058137 0.000091 0.132603 -0.000001 -0.000001 0.000000 10 C 0.282301 0.001216 0.000113 0.000041 -0.000676 -0.002993 11 C 0.282281 0.001157 0.000173 -0.000579 0.000042 -0.003274 12 C 0.282301 0.000113 0.001216 -0.007571 0.000001 0.000049 13 C 0.282281 0.000173 0.001157 -0.000012 -0.007307 0.000049 14 O -0.010432 -0.000781 -0.000748 -0.000602 0.000000 0.000000 15 O -0.010432 -0.000751 -0.000780 0.000014 0.000000 0.000050 16 O -0.010432 -0.000780 -0.000751 0.000000 -0.000530 0.000000 17 O -0.010432 -0.000748 -0.000781 0.000000 0.000017 0.000056 7 8 9 10 11 12 1 Mo -0.058941 -0.058876 -0.058137 0.282301 0.282281 0.282301 2 P 0.000090 0.000090 0.000091 0.001216 0.001157 0.000113 3 P 0.133944 0.133815 0.132603 0.000113 0.000173 0.001216 4 Cl 0.000000 -0.000001 -0.000001 0.000041 -0.000579 -0.007571 5 Cl -0.000001 0.000000 -0.000001 -0.000676 0.000042 0.000001 6 Cl -0.000001 -0.000001 0.000000 -0.002993 -0.003274 0.000049 7 Cl 7.166758 -0.025979 -0.025832 -0.007571 -0.000012 0.000041 8 Cl -0.025979 7.166597 -0.025814 0.000001 -0.007307 -0.000676 9 Cl -0.025832 -0.025814 7.164832 0.000049 0.000049 -0.002993 10 C -0.007571 0.000001 0.000049 5.062803 -0.000659 -0.000623 11 C -0.000012 -0.007307 0.000049 -0.000659 5.062773 -0.000645 12 C 0.000041 -0.000676 -0.002993 -0.000623 -0.000645 5.062802 13 C -0.000579 0.000042 -0.003274 -0.000645 -0.000623 -0.000659 14 O 0.000000 0.000017 0.000056 0.000000 -0.000087 0.475856 15 O 0.000000 -0.000530 0.000000 -0.000087 0.475854 -0.000087 16 O 0.000014 0.000000 0.000050 -0.000087 0.000000 -0.000087 17 O -0.000602 0.000000 0.000000 0.475856 -0.000087 0.000000 13 14 15 16 17 1 Mo 0.282281 -0.010432 -0.010432 -0.010432 -0.010432 2 P 0.000173 -0.000781 -0.000751 -0.000780 -0.000748 3 P 0.001157 -0.000748 -0.000780 -0.000751 -0.000781 4 Cl -0.000012 -0.000602 0.000014 0.000000 0.000000 5 Cl -0.007307 0.000000 0.000000 -0.000530 0.000017 6 Cl 0.000049 0.000000 0.000050 0.000000 0.000056 7 Cl -0.000579 0.000000 0.000000 0.000014 -0.000602 8 Cl 0.000042 0.000017 -0.000530 0.000000 0.000000 9 Cl -0.003274 0.000056 0.000000 0.000050 0.000000 10 C -0.000645 0.000000 -0.000087 -0.000087 0.475856 11 C -0.000623 -0.000087 0.475854 0.000000 -0.000087 12 C -0.000659 0.475856 -0.000087 -0.000087 0.000000 13 C 5.062773 -0.000087 0.000000 0.475854 -0.000087 14 O -0.000087 7.591047 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 7.590984 0.000000 0.000000 16 O 0.475854 0.000000 0.000000 7.590983 0.000000 17 O -0.000087 0.000000 0.000000 0.000000 7.591047 Mulliken atomic charges: 1 1 Mo -0.158764 2 P 0.350339 3 P 0.350339 4 Cl -0.181331 5 Cl -0.181378 6 Cl -0.181678 7 Cl -0.181331 8 Cl -0.181378 9 Cl -0.181678 10 C 0.190961 11 C 0.190943 12 C 0.190961 13 C 0.190943 14 O -0.054240 15 O -0.054235 16 O -0.054235 17 O -0.054240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.158764 2 P 0.350339 3 P 0.350339 4 Cl -0.181331 5 Cl -0.181378 6 Cl -0.181678 7 Cl -0.181331 8 Cl -0.181378 9 Cl -0.181678 10 C 0.190961 11 C 0.190943 12 C 0.190961 13 C 0.190943 14 O -0.054240 15 O -0.054235 16 O -0.054235 17 O -0.054240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4212.8011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.5578 YY= -166.5826 ZZ= -166.8157 XY= -0.3854 XZ= -1.1474 YZ= -0.0920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2391 YY= 1.7361 ZZ= 1.5030 XY= -0.3854 XZ= -1.1474 YZ= -0.0920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5228.3844 YYYY= -1972.2174 ZZZZ= -2180.8688 XXXY= -94.7921 XXXZ= -394.4648 YYYX= -93.4042 YYYZ= -22.3404 ZZZX= -427.0551 ZZZY= -32.4883 XXYY= -1224.8660 XXZZ= -1240.8528 YYZZ= -660.7754 XXYZ= -3.0909 YYXZ= -136.6668 ZZXY= -43.2177 N-N= 1.022601740640D+03 E-N=-3.433360667898D+03 KE= 5.007673814880D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5209. 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 -0.000000009 -0.000000001 0.000000011 2 15 -0.000863694 -0.140951400 -0.000742185 3 15 0.000863693 0.140951402 0.000742176 4 17 -0.103053046 0.063295795 0.026491550 5 17 0.030560734 0.063026701 -0.102100344 6 17 0.074832262 0.060212828 0.077711447 7 17 0.103053093 -0.063295809 -0.026491366 8 17 -0.030560919 -0.063026689 0.102100299 9 17 -0.074832128 -0.060212827 -0.077711572 10 6 0.118165850 0.003434692 0.000133707 11 6 0.000105187 0.003024945 0.118135611 12 6 -0.118165802 -0.003434689 -0.000133710 13 6 -0.000105184 -0.003024948 -0.118135666 14 8 0.110777848 -0.000791364 -0.000194484 15 8 0.000179226 0.000683137 -0.110779411 16 8 -0.000179226 -0.000683141 0.110779453 17 8 -0.110777886 0.000791367 0.000194483 ------------------------------------------------------------------- Cartesian Forces: Max 0.140951402 RMS 0.068105212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121787504 RMS 0.045491905 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 0.03565 0.03565 0.03565 Eigenvalues --- 0.03565 0.03565 0.03565 0.03565 0.03565 Eigenvalues --- 0.04734 0.04734 0.04838 0.04838 0.06422 Eigenvalues --- 0.06423 0.10138 0.12543 0.12543 0.15471 Eigenvalues --- 0.15471 0.15471 0.15471 0.21653 0.21653 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26033 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 0.80209 0.80209 0.80209 0.80209 RFO step: Lambda=-2.72096543D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.06333927 RMS(Int)= 0.00061085 Iteration 2 RMS(Cart)= 0.00121033 RMS(Int)= 0.00027713 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00027713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.04558 0.00000 0.04984 0.04984 4.56629 R2 4.51645 0.04558 0.00000 0.04984 0.04984 4.56629 R3 3.89284 0.00739 0.00000 0.00752 0.00752 3.90036 R4 3.89284 0.00736 0.00000 0.00749 0.00749 3.90033 R5 3.89284 0.00739 0.00000 0.00752 0.00752 3.90036 R6 3.89284 0.00736 0.00000 0.00749 0.00749 3.90033 R7 3.94953 0.12140 0.00000 0.09911 0.09911 4.04864 R8 3.94953 0.12149 0.00000 0.09918 0.09918 4.04871 R9 3.94953 0.12179 0.00000 0.09942 0.09942 4.04895 R10 3.94953 0.12140 0.00000 0.09911 0.09911 4.04864 R11 3.94953 0.12149 0.00000 0.09918 0.09918 4.04871 R12 3.94953 0.12179 0.00000 0.09942 0.09942 4.04895 R13 2.37803 -0.11078 0.00000 -0.04482 -0.04482 2.33321 R14 2.37803 -0.11078 0.00000 -0.04482 -0.04482 2.33321 R15 2.37803 -0.11078 0.00000 -0.04482 -0.04482 2.33321 R16 2.37803 -0.11078 0.00000 -0.04482 -0.04482 2.33321 A1 1.57080 -0.00912 0.00000 -0.00759 -0.00759 1.56321 A2 1.57080 -0.00805 0.00000 -0.00670 -0.00670 1.56409 A3 1.57080 0.00912 0.00000 0.00759 0.00759 1.57839 A4 1.57080 0.00805 0.00000 0.00670 0.00670 1.57750 A5 1.57080 0.00912 0.00000 0.00759 0.00759 1.57839 A6 1.57080 0.00805 0.00000 0.00670 0.00670 1.57750 A7 1.57080 -0.00912 0.00000 -0.00759 -0.00759 1.56321 A8 1.57080 -0.00805 0.00000 -0.00670 -0.00670 1.56409 A9 1.57080 -0.00033 0.00000 -0.00038 -0.00041 1.57038 A10 1.57080 0.00033 0.00000 0.00038 0.00041 1.57121 A11 1.57080 0.00033 0.00000 0.00038 0.00041 1.57121 A12 1.57080 -0.00033 0.00000 -0.00038 -0.00041 1.57038 A13 1.91063 0.04965 0.00000 0.04151 0.04071 1.95134 A14 1.91063 0.04853 0.00000 0.04054 0.03976 1.95039 A15 1.91063 0.03791 0.00000 0.03125 0.03063 1.94127 A16 1.91063 -0.04758 0.00000 -0.03898 -0.03988 1.87075 A17 1.91063 -0.04444 0.00000 -0.03727 -0.03785 1.87278 A18 1.91063 -0.04407 0.00000 -0.03704 -0.03760 1.87303 A19 1.91063 0.04965 0.00000 0.04151 0.04071 1.95134 A20 1.91063 0.04853 0.00000 0.04054 0.03976 1.95039 A21 1.91063 0.03791 0.00000 0.03125 0.03063 1.94127 A22 1.91063 -0.04758 0.00000 -0.03898 -0.03988 1.87075 A23 1.91063 -0.04444 0.00000 -0.03727 -0.03785 1.87278 A24 1.91063 -0.04407 0.00000 -0.03704 -0.03760 1.87303 A25 3.14159 -0.00186 0.00000 -0.00262 -0.00262 3.13897 A26 3.14159 -0.00164 0.00000 -0.00231 -0.00231 3.13928 A27 3.14159 0.00186 0.00000 0.00262 0.00262 3.14421 A28 3.14159 0.00164 0.00000 0.00231 0.00231 3.14390 A29 3.14159 -0.00034 0.00000 -0.00048 -0.00048 3.14112 A30 3.14159 0.00034 0.00000 0.00047 0.00047 3.14207 A31 3.14159 -0.00034 0.00000 -0.00048 -0.00048 3.14112 A32 3.14159 0.00034 0.00000 0.00047 0.00047 3.14207 D1 -2.89919 0.00106 0.00000 0.00140 0.00143 -2.89776 D2 1.28960 -0.00079 0.00000 -0.00110 -0.00115 1.28845 D3 -0.80479 0.00025 0.00000 0.00031 0.00030 -0.80449 D4 -1.32839 0.00073 0.00000 0.00102 0.00107 -1.32732 D5 2.86040 -0.00112 0.00000 -0.00148 -0.00151 2.85889 D6 0.76601 -0.00008 0.00000 -0.00008 -0.00006 0.76594 D7 0.24241 0.00106 0.00000 0.00140 0.00143 0.24383 D8 -1.85199 -0.00079 0.00000 -0.00110 -0.00115 -1.85314 D9 2.33680 0.00025 0.00000 0.00031 0.00030 2.33710 D10 1.81320 0.00073 0.00000 0.00102 0.00107 1.81427 D11 -0.28119 -0.00112 0.00000 -0.00148 -0.00151 -0.28270 D12 -2.37559 -0.00008 0.00000 -0.00008 -0.00006 -2.37565 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.04720 0.00185 0.00000 0.00251 0.00258 -1.04462 D15 1.04720 0.00081 0.00000 0.00110 0.00113 1.04833 D16 1.04720 -0.00185 0.00000 -0.00251 -0.00258 1.04462 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.04720 -0.00104 0.00000 -0.00141 -0.00145 -1.04865 D19 -1.04720 -0.00081 0.00000 -0.00110 -0.00113 -1.04832 D20 1.04720 0.00104 0.00000 0.00141 0.00145 1.04865 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -0.24241 -0.00106 0.00000 -0.00140 -0.00143 -0.24383 D23 1.85199 0.00079 0.00000 0.00110 0.00115 1.85314 D24 -2.33680 -0.00025 0.00000 -0.00031 -0.00030 -2.33710 D25 -1.81320 -0.00073 0.00000 -0.00102 -0.00107 -1.81427 D26 0.28119 0.00112 0.00000 0.00148 0.00151 0.28271 D27 2.37559 0.00008 0.00000 0.00008 0.00006 2.37565 D28 2.89919 -0.00106 0.00000 -0.00140 -0.00143 2.89776 D29 -1.28960 0.00079 0.00000 0.00110 0.00115 -1.28845 D30 0.80479 -0.00025 0.00000 -0.00031 -0.00030 0.80449 D31 1.32839 -0.00073 0.00000 -0.00102 -0.00107 1.32733 D32 -2.86040 0.00112 0.00000 0.00148 0.00151 -2.85889 D33 -0.76600 0.00008 0.00000 0.00008 0.00006 -0.76594 Item Value Threshold Converged? Maximum Force 0.121788 0.002500 NO RMS Force 0.045492 0.001667 NO Maximum Displacement 0.240593 0.010000 NO RMS Displacement 0.064253 0.006667 NO Predicted change in Energy=-1.048013D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.476191 0.021645 0.000000 2 15 0 -0.473222 2.438016 0.002632 3 15 0 -0.479160 -2.394726 -0.002633 4 17 0 -2.402669 3.235628 0.483383 5 17 0 0.082525 3.233298 -1.907578 6 17 0 0.912514 3.210485 1.442706 7 17 0 1.450288 -3.192338 -0.483381 8 17 0 -1.034910 -3.190008 1.907577 9 17 0 -1.864893 -3.167195 -1.442709 10 6 0 1.587749 0.034776 0.000393 11 6 0 -0.475809 0.033231 2.063931 12 6 0 -2.540130 0.008514 -0.000394 13 6 0 -0.476573 0.010059 -2.063932 14 8 0 -3.774761 -0.002576 -0.001077 15 8 0 -0.475129 0.043016 3.298573 16 8 0 -0.477248 0.000274 -3.298573 17 8 0 2.822379 0.045866 0.001082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.416374 0.000000 3 P 2.416374 4.832748 0.000000 4 Cl 3.778183 2.142446 5.969672 0.000000 5 Cl 3.777000 2.142483 5.968162 3.448607 0.000000 6 Cl 3.765448 2.142611 5.953499 3.451284 3.451638 7 Cl 3.778183 5.969672 2.142446 7.556365 6.722196 8 Cl 3.777000 5.968162 2.142483 6.722194 7.554001 9 Cl 3.765448 5.953499 2.142611 6.707845 6.706329 10 C 2.063981 3.165939 3.189765 5.138304 4.017039 11 C 2.063964 3.167325 3.188365 4.057865 5.130795 12 C 2.063981 3.189765 3.165939 3.266068 4.573281 13 C 2.063964 3.188365 3.167326 4.539048 3.275104 14 O 3.298659 4.105687 4.072268 3.550113 5.383705 15 O 3.298642 4.074218 4.103725 4.672630 6.131304 16 O 3.298642 4.103725 4.074218 5.336474 3.563798 17 O 3.298659 4.072268 4.105687 6.140710 4.616223 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.707843 0.000000 8 Cl 6.706331 3.448607 0.000000 9 Cl 7.530897 3.451284 3.451638 0.000000 10 C 3.552652 3.266068 4.573283 4.925027 0.000000 11 C 3.522542 4.539046 3.275105 4.946595 2.918298 12 C 4.925028 5.138304 4.017037 3.552654 4.127963 13 C 4.946594 4.057867 5.130794 3.522541 2.919499 14 O 5.863345 6.140711 4.616218 3.967457 5.362640 15 O 3.924622 5.336470 3.563799 5.892083 3.890182 16 O 5.892081 4.672631 6.131304 3.924621 3.892118 17 O 3.967453 3.550113 5.383705 5.863345 1.234681 11 12 13 14 15 11 C 0.000000 12 C 2.919499 0.000000 13 C 4.127928 2.918298 0.000000 14 O 3.892124 1.234681 3.890189 0.000000 15 O 1.234680 3.892120 5.362606 4.666620 0.000000 16 O 5.362606 3.890185 1.234680 4.663376 6.597285 17 O 3.890187 5.362640 3.892127 6.597318 4.663369 16 17 16 O 0.000000 17 O 4.666620 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 15 0 2.416362 0.007664 0.000847 3 15 0 -2.416362 -0.007663 -0.000847 4 17 0 3.208524 0.950655 1.753935 5 17 0 3.207524 1.053970 -1.693123 6 17 0 3.198450 -1.986217 -0.058809 7 17 0 -3.208525 -0.950658 -1.753934 8 17 0 -3.207524 -1.053966 1.693125 9 17 0 -3.198450 1.986218 0.058805 10 6 0 0.020599 -1.385961 -1.529283 11 6 0 0.018201 -1.529735 1.385470 12 6 0 -0.020599 1.385962 1.529283 13 6 0 -0.018201 1.529735 -1.385470 14 8 0 -0.036158 2.215348 2.443784 15 8 0 0.031944 -2.445110 2.213924 16 8 0 -0.031944 2.445107 -2.213927 17 8 0 0.036158 -2.215352 -2.443780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2915801 0.1494012 0.1493392 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.0863153832 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= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. 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) = -617.366456560 A.U. after 14 cycles Convg = 0.4507D-08 -V/T = 2.2336 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5181. 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 -0.000000194 0.000000015 -0.000000205 2 15 -0.001471543 -0.117075780 -0.001320353 3 15 0.001471553 0.117075782 0.001320348 4 17 -0.075689488 0.049417185 0.019610975 5 17 0.022624640 0.049181806 -0.074992727 6 17 0.055209810 0.046991684 0.057282783 7 17 0.075689523 -0.049417196 -0.019610841 8 17 -0.022624780 -0.049181794 0.074992697 9 17 -0.055209713 -0.046991682 -0.057282874 10 6 0.083714237 0.002536895 0.000107426 11 6 0.000071962 0.002231015 0.083712693 12 6 -0.083714232 -0.002536913 -0.000106711 13 6 -0.000071332 -0.002231039 -0.083712739 14 8 0.075719705 0.000382916 -0.000069393 15 8 0.000044804 -0.000337953 -0.075740461 16 8 -0.000045239 0.000337966 0.075740486 17 8 -0.075719715 -0.000382905 0.000068898 ------------------------------------------------------------------- Cartesian Forces: Max 0.117075782 RMS 0.050431927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091150163 RMS 0.032709160 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= -1.02D-01 DEPred=-1.05D-01 R= 9.69D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0013D-01 Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12422528 RMS(Int)= 0.00246009 Iteration 2 RMS(Cart)= 0.00462328 RMS(Int)= 0.00136953 Iteration 3 RMS(Cart)= 0.00001768 RMS(Int)= 0.00136950 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56629 0.02852 0.09968 0.00000 0.09968 4.66597 R2 4.56629 0.02852 0.09968 0.00000 0.09968 4.66597 R3 3.90036 0.00801 0.01505 0.00000 0.01505 3.91541 R4 3.90033 0.00798 0.01498 0.00000 0.01498 3.91531 R5 3.90036 0.00801 0.01505 0.00000 0.01505 3.91541 R6 3.90033 0.00798 0.01498 0.00000 0.01498 3.91531 R7 4.04864 0.09096 0.19822 0.00000 0.19822 4.24685 R8 4.04871 0.09099 0.19836 0.00000 0.19836 4.24706 R9 4.04895 0.09115 0.19884 0.00000 0.19884 4.24779 R10 4.04864 0.09096 0.19822 0.00000 0.19822 4.24685 R11 4.04871 0.09099 0.19836 0.00000 0.19836 4.24706 R12 4.04895 0.09115 0.19884 0.00000 0.19884 4.24779 R13 2.33321 -0.07572 -0.08965 0.00000 -0.08965 2.24356 R14 2.33321 -0.07574 -0.08965 0.00000 -0.08965 2.24356 R15 2.33321 -0.07572 -0.08965 0.00000 -0.08965 2.24356 R16 2.33321 -0.07574 -0.08965 0.00000 -0.08965 2.24356 A1 1.56321 -0.00445 -0.01518 0.00000 -0.01518 1.54803 A2 1.56409 -0.00390 -0.01341 0.00000 -0.01340 1.55069 A3 1.57839 0.00445 0.01518 0.00000 0.01518 1.59357 A4 1.57750 0.00390 0.01341 0.00000 0.01340 1.59090 A5 1.57839 0.00445 0.01518 0.00000 0.01518 1.59357 A6 1.57750 0.00390 0.01341 0.00000 0.01340 1.59090 A7 1.56321 -0.00445 -0.01518 0.00000 -0.01518 1.54803 A8 1.56409 -0.00390 -0.01341 0.00000 -0.01340 1.55069 A9 1.57038 -0.00019 -0.00082 0.00000 -0.00101 1.56938 A10 1.57121 0.00019 0.00082 0.00000 0.00101 1.57221 A11 1.57121 0.00019 0.00082 0.00000 0.00101 1.57221 A12 1.57038 -0.00019 -0.00082 0.00000 -0.00101 1.56938 A13 1.95134 0.03238 0.08142 0.00000 0.07725 2.02860 A14 1.95039 0.03183 0.07951 0.00000 0.07543 2.02582 A15 1.94127 0.02688 0.06127 0.00000 0.05815 1.99942 A16 1.87075 -0.03388 -0.07976 0.00000 -0.08403 1.78672 A17 1.87278 -0.03212 -0.07571 0.00000 -0.07837 1.79441 A18 1.87303 -0.03192 -0.07520 0.00000 -0.07773 1.79531 A19 1.95134 0.03238 0.08142 0.00000 0.07725 2.02860 A20 1.95039 0.03183 0.07951 0.00000 0.07543 2.02582 A21 1.94127 0.02688 0.06127 0.00000 0.05815 1.99942 A22 1.87075 -0.03388 -0.07976 0.00000 -0.08403 1.78672 A23 1.87278 -0.03212 -0.07571 0.00000 -0.07837 1.79441 A24 1.87303 -0.03192 -0.07520 0.00000 -0.07773 1.79531 A25 3.13897 -0.00069 -0.00524 0.00000 -0.00524 3.13373 A26 3.13928 -0.00061 -0.00462 0.00000 -0.00462 3.13466 A27 3.14421 0.00069 0.00524 0.00000 0.00524 3.14945 A28 3.14390 0.00061 0.00462 0.00000 0.00462 3.14853 A29 3.14112 -0.00018 -0.00095 0.00000 -0.00095 3.14016 A30 3.14207 0.00017 0.00095 0.00000 0.00095 3.14302 A31 3.14112 -0.00018 -0.00095 0.00000 -0.00095 3.14016 A32 3.14207 0.00017 0.00095 0.00000 0.00095 3.14302 D1 -2.89776 0.00063 0.00285 0.00000 0.00295 -2.89481 D2 1.28845 -0.00052 -0.00230 0.00000 -0.00254 1.28592 D3 -0.80449 0.00013 0.00060 0.00000 0.00055 -0.80394 D4 -1.32732 0.00049 0.00213 0.00000 0.00235 -1.32497 D5 2.85889 -0.00066 -0.00303 0.00000 -0.00314 2.85575 D6 0.76594 -0.00001 -0.00012 0.00000 -0.00005 0.76589 D7 0.24383 0.00063 0.00285 0.00000 0.00295 0.24678 D8 -1.85314 -0.00052 -0.00230 0.00000 -0.00254 -1.85568 D9 2.33710 0.00013 0.00060 0.00000 0.00055 2.33765 D10 1.81427 0.00049 0.00213 0.00000 0.00235 1.81662 D11 -0.28270 -0.00066 -0.00303 0.00000 -0.00314 -0.28584 D12 -2.37565 -0.00001 -0.00012 0.00000 -0.00005 -2.37570 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.04462 0.00115 0.00516 0.00000 0.00549 -1.03913 D15 1.04833 0.00050 0.00226 0.00000 0.00240 1.05073 D16 1.04462 -0.00115 -0.00516 0.00000 -0.00549 1.03914 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.04865 -0.00065 -0.00290 0.00000 -0.00309 -1.05173 D19 -1.04832 -0.00050 -0.00226 0.00000 -0.00240 -1.05072 D20 1.04865 0.00065 0.00290 0.00000 0.00309 1.05173 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -0.24383 -0.00063 -0.00285 0.00000 -0.00295 -0.24678 D23 1.85314 0.00052 0.00230 0.00000 0.00254 1.85568 D24 -2.33710 -0.00013 -0.00060 0.00000 -0.00055 -2.33765 D25 -1.81427 -0.00049 -0.00213 0.00000 -0.00235 -1.81662 D26 0.28271 0.00066 0.00303 0.00000 0.00314 0.28584 D27 2.37565 0.00001 0.00012 0.00000 0.00005 2.37570 D28 2.89776 -0.00063 -0.00285 0.00000 -0.00295 2.89481 D29 -1.28845 0.00052 0.00230 0.00000 0.00254 -1.28591 D30 0.80449 -0.00013 -0.00060 0.00000 -0.00055 0.80394 D31 1.32733 -0.00049 -0.00213 0.00000 -0.00235 1.32497 D32 -2.85889 0.00066 0.00303 0.00000 0.00314 -2.85575 D33 -0.76594 0.00001 0.00012 0.00000 0.00005 -0.76589 Item Value Threshold Converged? Maximum Force 0.091150 0.002500 NO RMS Force 0.032709 0.001667 NO Maximum Displacement 0.478806 0.010000 NO RMS Displacement 0.127645 0.006667 NO Predicted change in Energy=-1.055333D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.476193 0.021645 -0.000003 2 15 0 -0.468062 2.490744 0.007223 3 15 0 -0.484324 -2.447453 -0.007229 4 17 0 -2.419869 3.489001 0.501644 5 17 0 0.103503 3.482241 -1.927013 6 17 0 0.952899 3.415989 1.482873 7 17 0 1.467484 -3.445711 -0.501646 8 17 0 -1.055893 -3.438950 1.927007 9 17 0 -1.905282 -3.372699 -1.482881 10 6 0 1.595358 0.061993 0.001137 11 6 0 -0.475089 0.057233 2.071584 12 6 0 -2.547744 -0.018702 -0.001143 13 6 0 -0.477297 -0.013943 -2.071589 14 8 0 -3.734540 -0.051150 -0.003099 15 8 0 -0.473115 0.085853 3.258478 16 8 0 -0.479230 -0.042564 -3.258484 17 8 0 2.782155 0.094440 0.003140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.469123 0.000000 3 P 2.469122 4.938245 0.000000 4 Cl 4.006506 2.247337 6.264725 0.000000 5 Cl 4.003141 2.247448 6.260382 3.502261 0.000000 6 Cl 3.970239 2.247833 6.218196 3.513362 3.514710 7 Cl 4.006506 6.264726 2.247337 8.013011 7.203377 8 Cl 4.003141 6.260382 2.247448 7.203374 8.006281 9 Cl 3.970239 6.218196 2.247833 7.161429 7.157001 10 C 2.071944 3.186938 3.259212 5.302541 4.200177 11 C 2.071893 3.191177 3.254996 4.245458 5.296624 12 C 2.071944 3.259212 3.186937 3.545861 4.795278 13 C 2.071893 3.254996 3.191177 4.760855 3.547045 14 O 3.259162 4.138987 4.038093 3.809961 5.560294 15 O 3.259115 4.044031 4.133111 4.792850 6.225532 16 O 3.259115 4.133112 4.044030 5.511497 3.812695 17 O 3.259162 4.038094 4.138986 6.231582 4.730524 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.161428 0.000000 8 Cl 7.157002 3.502261 0.000000 9 Cl 7.940477 3.513362 3.514710 0.000000 10 C 3.722578 3.545861 4.795279 5.123856 0.000000 11 C 3.696887 4.760853 3.547045 5.142383 2.928058 12 C 5.123857 5.302542 4.200175 3.722579 4.143888 13 C 5.142382 4.245460 5.296623 3.696885 2.932211 14 O 6.016748 6.231585 4.730502 4.070457 5.331101 15 O 4.034364 5.511479 3.812700 6.040957 3.858681 16 O 6.040947 4.792835 6.225535 4.034376 3.865226 17 O 4.070439 3.809965 5.560280 6.016758 1.187242 11 12 13 14 15 11 C 0.000000 12 C 2.932211 0.000000 13 C 4.143785 2.928058 0.000000 14 O 3.865240 1.187242 3.858714 0.000000 15 O 1.187241 3.865248 5.331003 4.614494 0.000000 16 O 5.331003 3.858703 1.187241 4.603764 6.518230 17 O 3.858689 5.331101 3.865265 6.518324 4.603703 16 17 16 O 0.000000 17 O 4.614498 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000002 0.000000 2 15 0 2.469030 0.021275 0.002623 3 15 0 -2.469029 -0.021271 -0.002623 4 17 0 3.452364 0.957756 1.793315 5 17 0 3.449267 1.103431 -1.705913 6 17 0 3.420918 -2.013316 -0.081638 7 17 0 -3.452364 -0.957755 -1.793313 8 17 0 -3.449266 -1.103423 1.705915 9 17 0 -3.420918 2.013321 0.081634 10 6 0 0.060654 -1.373370 -1.550201 11 6 0 0.053562 -1.551214 1.372442 12 6 0 -0.060654 1.373374 1.550201 13 6 0 -0.053562 1.551218 -1.372443 14 8 0 -0.104745 2.161037 2.437436 15 8 0 0.092493 -2.440750 2.157778 16 8 0 -0.092494 2.440727 -2.157808 17 8 0 0.104745 -2.161067 -2.437405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2893498 0.1353696 0.1351880 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 993.3492080969 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= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. 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) = -617.479955051 A.U. after 13 cycles Convg = 0.4708D-08 -V/T = 2.2348 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5147. 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 -0.000001679 0.000000109 -0.000001899 2 15 -0.002164635 -0.068369451 -0.001925739 3 15 0.002164693 0.068369459 0.001925779 4 17 -0.035346886 0.025210389 0.009450198 5 17 0.010894251 0.025098079 -0.034999726 6 17 0.026036107 0.023857199 0.026944395 7 17 0.035346907 -0.025210397 -0.009450143 8 17 -0.010894328 -0.025098070 0.034999714 9 17 -0.026036066 -0.023857185 -0.026944437 10 6 -0.005891133 -0.000260689 -0.000041439 11 6 -0.000075066 -0.000256717 -0.005872887 12 6 0.005890921 0.000260600 0.000044404 13 6 0.000077671 0.000256618 0.005872724 14 8 -0.014990714 -0.000154267 -0.000045233 15 8 0.000035438 0.000138307 0.014959497 16 8 -0.000036318 -0.000138272 -0.014959439 17 8 0.014990836 0.000154289 0.000044231 ------------------------------------------------------------------- Cartesian Forces: Max 0.068369459 RMS 0.020883960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043975113 RMS 0.013465202 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 ITU= 0 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 20354029 trying DSYEV. Eigenvalues --- 0.00230 0.00230 0.03534 0.03565 0.03565 Eigenvalues --- 0.03565 0.03565 0.03565 0.03565 0.03565 Eigenvalues --- 0.03566 0.03649 0.03691 0.03801 0.06416 Eigenvalues --- 0.06416 0.10127 0.12543 0.12872 0.15348 Eigenvalues --- 0.15471 0.15471 0.15471 0.19273 0.19689 Eigenvalues --- 0.22964 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25063 Eigenvalues --- 0.25356 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 0.80209 0.80209 0.80209 0.90816 RFO step: Lambda=-3.42032513D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.62964. Iteration 1 RMS(Cart)= 0.09470047 RMS(Int)= 0.00216609 Iteration 2 RMS(Cart)= 0.00357521 RMS(Int)= 0.00086587 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00086587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66597 0.00579 0.06276 -0.02693 0.03583 4.70180 R2 4.66597 0.00579 0.06276 -0.02693 0.03583 4.70180 R3 3.91541 0.00910 0.00947 0.05470 0.06418 3.97958 R4 3.91531 0.00908 0.00943 0.05466 0.06410 3.97941 R5 3.91541 0.00910 0.00947 0.05470 0.06418 3.97958 R6 3.91531 0.00908 0.00943 0.05466 0.06410 3.97941 R7 4.24685 0.04398 0.12480 0.08307 0.20788 4.45473 R8 4.24706 0.04397 0.12489 0.08300 0.20789 4.45495 R9 4.24779 0.04397 0.12520 0.08274 0.20794 4.45573 R10 4.24685 0.04398 0.12480 0.08307 0.20788 4.45473 R11 4.24706 0.04397 0.12489 0.08300 0.20789 4.45495 R12 4.24779 0.04397 0.12520 0.08274 0.20794 4.45573 R13 2.24356 0.01499 -0.05645 0.07515 0.01871 2.26227 R14 2.24356 0.01496 -0.05645 0.07511 0.01866 2.26222 R15 2.24356 0.01499 -0.05645 0.07515 0.01871 2.26227 R16 2.24356 0.01496 -0.05645 0.07511 0.01866 2.26222 A1 1.54803 0.00085 -0.00956 0.01188 0.00232 1.55035 A2 1.55069 0.00078 -0.00844 0.01062 0.00218 1.55287 A3 1.59357 -0.00085 0.00956 -0.01187 -0.00232 1.59125 A4 1.59090 -0.00078 0.00844 -0.01062 -0.00218 1.58872 A5 1.59357 -0.00085 0.00956 -0.01188 -0.00232 1.59124 A6 1.59090 -0.00078 0.00844 -0.01062 -0.00219 1.58872 A7 1.54803 0.00085 -0.00956 0.01188 0.00232 1.55035 A8 1.55069 0.00078 -0.00844 0.01062 0.00219 1.55288 A9 1.56938 0.00003 -0.00063 0.00069 -0.00002 1.56936 A10 1.57221 -0.00003 0.00063 -0.00070 0.00001 1.57223 A11 1.57221 -0.00003 0.00063 -0.00070 0.00001 1.57223 A12 1.56938 0.00003 -0.00063 0.00071 -0.00001 1.56937 A13 2.02860 0.01109 0.04864 0.00992 0.05587 2.08447 A14 2.02582 0.01112 0.04749 0.01081 0.05566 2.08148 A15 1.99942 0.01092 0.03661 0.01623 0.05076 2.05018 A16 1.78672 -0.01323 -0.05291 -0.01123 -0.06667 1.72006 A17 1.79441 -0.01323 -0.04935 -0.01611 -0.06712 1.72729 A18 1.79531 -0.01327 -0.04894 -0.01702 -0.06755 1.72776 A19 2.02860 0.01109 0.04864 0.00992 0.05587 2.08447 A20 2.02582 0.01112 0.04749 0.01081 0.05566 2.08148 A21 1.99942 0.01092 0.03661 0.01623 0.05076 2.05018 A22 1.78672 -0.01323 -0.05291 -0.01123 -0.06667 1.72006 A23 1.79441 -0.01323 -0.04935 -0.01611 -0.06712 1.72729 A24 1.79531 -0.01327 -0.04894 -0.01702 -0.06755 1.72776 A25 3.13373 0.00058 -0.00330 0.01691 0.01361 3.14734 A26 3.13466 0.00050 -0.00291 0.01461 0.01169 3.14635 A27 3.14945 -0.00058 0.00330 -0.01691 -0.01361 3.13584 A28 3.14853 -0.00050 0.00291 -0.01461 -0.01170 3.13683 A29 3.14016 -0.00003 -0.00060 0.00054 -0.00006 3.14010 A30 3.14302 0.00003 0.00060 -0.00039 0.00021 3.14322 A31 3.14016 -0.00003 -0.00060 0.00051 -0.00009 3.14007 A32 3.14302 0.00003 0.00060 -0.00036 0.00023 3.14325 D1 -2.89481 0.00023 0.00186 0.00100 0.00290 -2.89191 D2 1.28592 -0.00023 -0.00160 -0.00100 -0.00271 1.28321 D3 -0.80394 0.00004 0.00035 0.00029 0.00062 -0.80333 D4 -1.32497 0.00022 0.00148 0.00121 0.00279 -1.32218 D5 2.85575 -0.00023 -0.00197 -0.00079 -0.00282 2.85293 D6 0.76589 0.00003 -0.00003 0.00050 0.00050 0.76640 D7 0.24678 0.00023 0.00186 0.00099 0.00290 0.24968 D8 -1.85568 -0.00023 -0.00160 -0.00101 -0.00272 -1.85839 D9 2.33765 0.00003 0.00035 0.00028 0.00061 2.33826 D10 1.81662 0.00022 0.00148 0.00122 0.00280 1.81942 D11 -0.28584 -0.00023 -0.00197 -0.00078 -0.00281 -0.28865 D12 -2.37570 0.00003 -0.00003 0.00051 0.00051 -2.37519 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.03913 0.00046 0.00345 0.00200 0.00561 -1.03352 D15 1.05073 0.00019 0.00151 0.00071 0.00229 1.05302 D16 1.03914 -0.00046 -0.00345 -0.00200 -0.00561 1.03352 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05173 -0.00027 -0.00194 -0.00129 -0.00332 -1.05506 D19 -1.05072 -0.00019 -0.00151 -0.00071 -0.00229 -1.05301 D20 1.05173 0.00027 0.00194 0.00129 0.00332 1.05506 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -0.24678 -0.00023 -0.00186 -0.00100 -0.00290 -0.24969 D23 1.85568 0.00023 0.00160 0.00100 0.00271 1.85839 D24 -2.33765 -0.00004 -0.00035 -0.00029 -0.00062 -2.33826 D25 -1.81662 -0.00022 -0.00148 -0.00121 -0.00279 -1.81941 D26 0.28584 0.00024 0.00197 0.00079 0.00282 0.28866 D27 2.37570 -0.00003 0.00003 -0.00050 -0.00050 2.37520 D28 2.89481 -0.00023 -0.00186 -0.00099 -0.00290 2.89191 D29 -1.28591 0.00023 0.00160 0.00101 0.00272 -1.28320 D30 0.80394 -0.00003 -0.00035 -0.00028 -0.00061 0.80334 D31 1.32497 -0.00022 -0.00148 -0.00122 -0.00280 1.32218 D32 -2.85575 0.00023 0.00197 0.00078 0.00281 -2.85294 D33 -0.76589 -0.00003 0.00003 -0.00051 -0.00051 -0.76640 Item Value Threshold Converged? Maximum Force 0.043975 0.002500 NO RMS Force 0.013465 0.001667 NO Maximum Displacement 0.341760 0.010000 NO RMS Displacement 0.098171 0.006667 NO Predicted change in Energy=-3.168000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.476195 0.021645 -0.000005 2 15 0 -0.473769 2.509728 0.002111 3 15 0 -0.478611 -2.466438 -0.002110 4 17 0 -2.462404 3.669577 0.509194 5 17 0 0.111928 3.663092 -1.968757 6 17 0 0.978933 3.594548 1.509550 7 17 0 1.510028 -3.626282 -0.509186 8 17 0 -1.064309 -3.619795 1.968762 9 17 0 -1.931307 -3.551268 -1.509547 10 6 0 1.629311 0.062652 0.001333 11 6 0 -0.475202 0.057596 2.105499 12 6 0 -2.581701 -0.019363 -0.001326 13 6 0 -0.477172 -0.014306 -2.105509 14 8 0 -3.778728 -0.035793 -0.003456 15 8 0 -0.473148 0.072334 3.302524 16 8 0 -0.479230 -0.029043 -3.302534 17 8 0 2.826338 0.079083 0.003455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.488085 0.000000 3 P 2.488085 4.976170 0.000000 4 Cl 4.184701 2.357340 6.468968 0.000000 5 Cl 4.181149 2.357459 6.464330 3.573160 0.000000 6 Cl 4.142678 2.357869 6.414444 3.584570 3.585389 7 Cl 4.184701 6.468964 2.357340 8.369402 7.564391 8 Cl 4.181149 6.464326 2.357459 7.564388 8.362298 9 Cl 4.142678 6.414453 2.357869 7.516515 7.512168 10 C 2.105905 3.226628 3.292361 5.478135 4.375714 11 C 2.105811 3.230665 3.288278 4.420811 5.472101 12 C 2.105906 3.292369 3.226633 3.726009 4.968591 13 C 2.105812 3.288286 3.230672 4.934452 3.726795 14 O 3.303035 4.171626 4.098634 3.965513 5.716762 15 O 3.302919 4.102879 4.167253 4.969908 6.404862 16 O 3.302919 4.167262 4.102888 5.669396 3.969924 17 O 3.303034 4.098627 4.171618 6.412349 4.909456 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.516498 0.000000 8 Cl 7.512154 3.573161 0.000000 9 Cl 8.285356 3.584569 3.585389 0.000000 10 C 3.895124 3.726003 4.968579 5.293503 0.000000 11 C 3.870361 4.934438 3.726788 5.311563 2.975990 12 C 5.293506 5.478142 4.375710 3.895137 4.211811 13 C 5.311565 4.420813 5.472108 3.870372 2.980265 14 O 6.172836 6.412357 4.909458 4.247333 5.408937 15 O 4.210616 5.669381 3.969913 6.197802 3.913858 16 O 6.197806 4.969916 6.404871 4.210629 3.920445 17 O 4.247319 3.965502 5.716753 6.172828 1.197142 11 12 13 14 15 11 C 0.000000 12 C 2.980264 0.000000 13 C 4.211623 2.976013 0.000000 14 O 3.920421 1.197142 3.913995 0.000000 15 O 1.197117 3.920437 5.408729 4.676329 0.000000 16 O 5.408729 3.913879 1.197117 4.665903 6.605839 17 O 3.913978 5.408937 3.920413 6.606069 4.665888 16 17 16 O 0.000000 17 O 4.676327 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000006 0.000000 2 15 0 2.488007 0.019638 0.002123 3 15 0 -2.488006 -0.019639 -0.002122 4 17 0 3.637056 1.006481 1.808466 5 17 0 3.633432 1.081115 -1.763912 6 17 0 3.592031 -2.063329 -0.041771 7 17 0 -3.637051 -1.006491 -1.808465 8 17 0 -3.633425 -1.081118 1.763915 9 17 0 -3.592041 2.063322 0.041767 10 6 0 0.055654 -1.428660 -1.546174 11 6 0 0.048735 -1.547407 1.427438 12 6 0 -0.055655 1.428660 1.546185 13 6 0 -0.048736 1.547409 -1.427449 14 8 0 -0.080421 2.241958 2.424298 15 8 0 0.070752 -2.428207 2.237867 16 8 0 -0.070752 2.428212 -2.237876 17 8 0 0.080420 -2.241952 -2.424292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2796501 0.1252253 0.1250620 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 968.7212962086 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= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5070. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. 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) = -617.518934444 A.U. after 13 cycles Convg = 0.3511D-08 -V/T = 2.2363 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5070. 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 0.000001806 -0.000000162 0.000002198 2 15 -0.001110041 -0.018747508 -0.000993322 3 15 0.001109520 0.018747492 0.000992722 4 17 -0.008226941 0.006067110 0.002378101 5 17 0.002718277 0.006031485 -0.008113579 6 17 0.006022270 0.005801463 0.006212422 7 17 0.008226930 -0.006067042 -0.002377954 8 17 -0.002718167 -0.006031404 0.008113559 9 17 -0.006022314 -0.005801639 -0.006212481 10 6 0.009593788 -0.000641013 -0.000012899 11 6 -0.000011790 -0.000542524 0.009571773 12 6 -0.009593495 0.000641144 0.000010158 13 6 0.000009668 0.000542714 -0.009571485 14 8 0.009793946 0.000010315 0.000008955 15 8 -0.000024145 -0.000020256 -0.009759834 16 8 0.000024870 0.000020178 0.009759626 17 8 -0.009794181 -0.000010354 -0.000007960 ------------------------------------------------------------------- Cartesian Forces: Max 0.018747508 RMS 0.006439729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010435870 RMS 0.003682297 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.90D-02 DEPred=-3.17D-02 R= 1.23D+00 SS= 1.41D+00 RLast= 5.70D-01 DXNew= 8.4853D-01 1.7110D+00 Trust test= 1.23D+00 RLast= 5.70D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03040 0.03149 0.03220 Eigenvalues --- 0.03327 0.03565 0.03565 0.03565 0.03565 Eigenvalues --- 0.03565 0.03565 0.03565 0.03571 0.06417 Eigenvalues --- 0.06418 0.10129 0.12543 0.12833 0.15385 Eigenvalues --- 0.15471 0.15471 0.15471 0.16481 0.18007 Eigenvalues --- 0.18555 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25053 Eigenvalues --- 0.25344 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 0.80209 0.80209 0.80209 0.94787 RFO step: Lambda=-1.87353611D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.33520. Iteration 1 RMS(Cart)= 0.02843463 RMS(Int)= 0.00022381 Iteration 2 RMS(Cart)= 0.00038756 RMS(Int)= 0.00016002 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70180 -0.00085 0.01201 -0.02534 -0.01332 4.68847 R2 4.70180 -0.00085 0.01201 -0.02534 -0.01332 4.68847 R3 3.97958 -0.00021 0.02151 -0.01242 0.00909 3.98867 R4 3.97941 -0.00020 0.02149 -0.01227 0.00921 3.98862 R5 3.97958 -0.00021 0.02151 -0.01242 0.00909 3.98867 R6 3.97941 -0.00020 0.02149 -0.01227 0.00921 3.98862 R7 4.45473 0.01044 0.06968 0.01390 0.08358 4.53830 R8 4.45495 0.01041 0.06968 0.01377 0.08346 4.53841 R9 4.45573 0.01035 0.06970 0.01348 0.08318 4.53890 R10 4.45473 0.01044 0.06968 0.01390 0.08358 4.53830 R11 4.45495 0.01041 0.06968 0.01377 0.08346 4.53841 R12 4.45573 0.01035 0.06970 0.01348 0.08318 4.53890 R13 2.26227 -0.00979 0.00627 -0.01946 -0.01319 2.24908 R14 2.26222 -0.00976 0.00626 -0.01940 -0.01314 2.24908 R15 2.26227 -0.00979 0.00627 -0.01946 -0.01319 2.24908 R16 2.26222 -0.00976 0.00626 -0.01940 -0.01314 2.24908 A1 1.55035 0.00116 0.00078 0.00569 0.00647 1.55682 A2 1.55287 0.00100 0.00073 0.00491 0.00564 1.55851 A3 1.59125 -0.00116 -0.00078 -0.00569 -0.00647 1.58478 A4 1.58872 -0.00100 -0.00073 -0.00491 -0.00564 1.58308 A5 1.59124 -0.00115 -0.00078 -0.00568 -0.00646 1.58478 A6 1.58872 -0.00100 -0.00073 -0.00490 -0.00563 1.58308 A7 1.55035 0.00115 0.00078 0.00569 0.00646 1.55682 A8 1.55288 0.00100 0.00073 0.00490 0.00563 1.55851 A9 1.56936 0.00005 -0.00001 0.00030 0.00027 1.56963 A10 1.57223 -0.00005 0.00000 -0.00029 -0.00026 1.57197 A11 1.57223 -0.00005 0.00000 -0.00029 -0.00026 1.57197 A12 1.56937 0.00005 0.00000 0.00028 0.00025 1.56962 A13 2.08447 0.00180 0.01873 0.00023 0.01845 2.10292 A14 2.08148 0.00180 0.01866 0.00004 0.01820 2.09968 A15 2.05018 0.00201 0.01701 -0.00110 0.01557 2.06574 A16 1.72006 -0.00219 -0.02235 0.00395 -0.01890 1.70116 A17 1.72729 -0.00248 -0.02250 -0.00127 -0.02405 1.70323 A18 1.72776 -0.00250 -0.02264 -0.00175 -0.02465 1.70311 A19 2.08447 0.00180 0.01873 0.00023 0.01845 2.10292 A20 2.08148 0.00180 0.01866 0.00004 0.01820 2.09967 A21 2.05018 0.00201 0.01701 -0.00110 0.01557 2.06574 A22 1.72006 -0.00219 -0.02235 0.00395 -0.01890 1.70116 A23 1.72729 -0.00248 -0.02250 -0.00127 -0.02405 1.70323 A24 1.72776 -0.00250 -0.02264 -0.00175 -0.02465 1.70311 A25 3.14734 -0.00028 0.00456 -0.00771 -0.00315 3.14419 A26 3.14635 -0.00022 0.00392 -0.00613 -0.00221 3.14414 A27 3.13584 0.00028 -0.00456 0.00772 0.00315 3.13900 A28 3.13683 0.00022 -0.00392 0.00614 0.00222 3.13905 A29 3.14010 -0.00001 -0.00002 0.00009 0.00007 3.14017 A30 3.14322 -0.00001 0.00007 -0.00062 -0.00056 3.14267 A31 3.14007 -0.00001 -0.00003 0.00012 0.00009 3.14016 A32 3.14325 -0.00001 0.00008 -0.00064 -0.00056 3.14269 D1 -2.89191 0.00012 0.00097 0.00389 0.00488 -2.88703 D2 1.28321 -0.00013 -0.00091 -0.00236 -0.00330 1.27991 D3 -0.80333 0.00001 0.00021 0.00120 0.00140 -0.80193 D4 -1.32218 0.00012 0.00094 0.00399 0.00495 -1.31723 D5 2.85293 -0.00012 -0.00095 -0.00227 -0.00323 2.84971 D6 0.76640 0.00002 0.00017 0.00129 0.00147 0.76787 D7 0.24968 0.00012 0.00097 0.00390 0.00489 0.25457 D8 -1.85839 -0.00013 -0.00091 -0.00235 -0.00329 -1.86168 D9 2.33826 0.00001 0.00020 0.00121 0.00141 2.33966 D10 1.81942 0.00012 0.00094 0.00398 0.00494 1.82436 D11 -0.28865 -0.00012 -0.00094 -0.00228 -0.00323 -0.29189 D12 -2.37519 0.00002 0.00017 0.00128 0.00146 -2.37373 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.03352 0.00024 0.00188 0.00625 0.00817 -1.02534 D15 1.05302 0.00010 0.00077 0.00269 0.00348 1.05650 D16 1.03352 -0.00024 -0.00188 -0.00625 -0.00817 1.02535 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.05506 -0.00014 -0.00111 -0.00356 -0.00470 -1.05975 D19 -1.05301 -0.00010 -0.00077 -0.00269 -0.00348 -1.05649 D20 1.05506 0.00014 0.00111 0.00356 0.00470 1.05975 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -0.24969 -0.00012 -0.00097 -0.00389 -0.00487 -0.25456 D23 1.85839 0.00013 0.00091 0.00236 0.00330 1.86168 D24 -2.33826 -0.00001 -0.00021 -0.00120 -0.00140 -2.33966 D25 -1.81941 -0.00012 -0.00094 -0.00398 -0.00495 -1.82436 D26 0.28866 0.00012 0.00095 0.00227 0.00322 0.29189 D27 2.37520 -0.00002 -0.00017 -0.00129 -0.00147 2.37373 D28 2.89191 -0.00012 -0.00097 -0.00390 -0.00488 2.88703 D29 -1.28320 0.00013 0.00091 0.00235 0.00329 -1.27991 D30 0.80334 -0.00001 -0.00020 -0.00121 -0.00141 0.80193 D31 1.32218 -0.00012 -0.00094 -0.00397 -0.00494 1.31724 D32 -2.85294 0.00012 0.00094 0.00228 0.00323 -2.84971 D33 -0.76640 -0.00002 -0.00017 -0.00128 -0.00146 -0.76786 Item Value Threshold Converged? Maximum Force 0.010436 0.002500 NO RMS Force 0.003682 0.001667 NO Maximum Displacement 0.099044 0.010000 NO RMS Displacement 0.028636 0.006667 NO Predicted change in Energy=-2.366095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.476189 0.021645 0.000002 2 15 0 -0.479182 2.502676 -0.002705 3 15 0 -0.473199 -2.459385 0.002703 4 17 0 -2.483911 3.719286 0.515409 5 17 0 0.115737 3.713004 -1.989905 6 17 0 0.987804 3.646960 1.516378 7 17 0 1.531532 -3.675995 -0.515405 8 17 0 -1.068120 -3.669715 1.989902 9 17 0 -1.940183 -3.603669 -1.516383 10 6 0 1.634281 0.053701 0.001769 11 6 0 -0.475914 0.049877 2.110498 12 6 0 -2.586659 -0.010410 -0.001770 13 6 0 -0.476465 -0.006586 -2.110495 14 8 0 -3.776725 -0.025397 -0.004064 15 8 0 -0.474779 0.062767 3.300592 16 8 0 -0.477612 -0.019479 -3.300589 17 8 0 2.824346 0.068687 0.004063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.481034 0.000000 3 P 2.481034 4.962068 0.000000 4 Cl 4.239002 2.401567 6.517807 0.000000 5 Cl 4.235120 2.401622 6.512736 3.610375 0.000000 6 Cl 4.193516 2.401884 6.458575 3.613860 3.613708 7 Cl 4.239001 6.517807 2.401567 8.478004 7.666547 8 Cl 4.235118 6.512737 2.401622 7.666546 8.470238 9 Cl 4.193519 6.458575 2.401884 7.619022 7.614771 10 C 2.110714 3.234845 3.279798 5.537134 4.434326 11 C 2.110686 3.237570 3.277073 4.476709 5.530087 12 C 2.110715 3.279796 3.234844 3.766784 5.011930 13 C 2.110686 3.277069 3.237568 4.980696 3.768368 14 O 3.300873 4.155111 4.103368 3.995481 5.750693 15 O 3.300847 4.106695 4.151786 5.016372 6.454634 16 O 3.300847 4.151784 4.106690 5.706614 4.000173 17 O 3.300873 4.103370 4.155112 6.462658 4.959186 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.619019 0.000000 8 Cl 7.614774 3.610373 0.000000 9 Cl 8.387036 3.613861 3.613709 0.000000 10 C 3.952655 3.766784 5.011932 5.334598 0.000000 11 C 3.928671 4.980696 3.768370 5.352266 2.983233 12 C 5.334596 5.537133 4.434325 3.952657 4.221429 13 C 5.352261 4.476710 5.530084 3.928670 2.986728 14 O 6.204731 6.462656 4.959183 4.296979 5.411587 15 O 4.262512 5.706616 4.000173 6.228436 3.915412 16 O 6.228434 5.016374 6.454627 4.262502 3.920589 17 O 4.296978 3.995480 5.750695 6.204731 1.190162 11 12 13 14 15 11 C 0.000000 12 C 2.986730 0.000000 13 C 4.221371 2.983229 0.000000 14 O 3.920764 1.190162 3.915242 0.000000 15 O 1.190164 3.920585 5.411532 4.672405 0.000000 16 O 5.411532 3.915402 1.190164 4.663825 6.601694 17 O 3.915245 5.411587 3.920763 6.601746 4.663836 16 17 16 O 0.000000 17 O 4.672411 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000002 0.000000 2 15 0 -2.480954 -0.019917 0.001574 3 15 0 2.480953 0.019916 -0.001574 4 17 0 -3.689942 -1.063108 1.795347 5 17 0 -3.685826 -1.028208 -1.814857 6 17 0 -3.638730 2.084423 0.020409 7 17 0 3.689941 1.063111 -1.795345 8 17 0 3.685827 1.028204 1.814857 9 17 0 3.638729 -2.084425 -0.020414 10 6 0 -0.042346 1.480134 -1.504171 11 6 0 -0.037079 1.505435 1.478950 12 6 0 0.042345 -1.480132 1.504170 13 6 0 0.037078 -1.505432 -1.478948 14 8 0 0.063141 -2.315703 2.351444 15 8 0 -0.054963 2.355044 2.312217 16 8 0 0.054965 -2.355049 -2.312208 17 8 0 -0.063141 2.315705 -2.351446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2771737 0.1226503 0.1225820 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9896116669 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= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. 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) = -617.521994091 A.U. after 17 cycles Convg = 0.7489D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5040. 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 0.000000005 0.000000257 -0.000000671 2 15 -0.000355161 -0.000519043 -0.000324675 3 15 0.000355300 0.000519071 0.000324914 4 17 -0.000454986 0.000068213 0.000216648 5 17 0.000237009 0.000084491 -0.000448429 6 17 0.000350213 0.000156107 0.000370863 7 17 0.000455014 -0.000068249 -0.000216735 8 17 -0.000237097 -0.000084561 0.000448480 9 17 -0.000350126 -0.000156004 -0.000370787 10 6 -0.005093748 -0.000297528 -0.000036055 11 6 -0.000038933 -0.000257052 -0.005072070 12 6 0.005093620 0.000297371 0.000036541 13 6 0.000038460 0.000256728 0.005071919 14 8 -0.004535809 -0.000051939 -0.000010601 15 8 0.000010024 0.000054412 0.004516214 16 8 -0.000009793 -0.000054276 -0.004516010 17 8 0.004536008 0.000052000 0.000010455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093748 RMS 0.001921114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004536319 RMS 0.001039775 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.06D-03 DEPred=-2.37D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.4270D+00 6.6310D-01 Trust test= 1.29D+00 RLast= 2.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02881 0.02980 0.03093 Eigenvalues --- 0.03199 0.03565 0.03565 0.03565 0.03565 Eigenvalues --- 0.03565 0.03565 0.03565 0.03573 0.06420 Eigenvalues --- 0.06420 0.10134 0.11632 0.12543 0.13163 Eigenvalues --- 0.15471 0.15471 0.15471 0.15827 0.17563 Eigenvalues --- 0.18215 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25053 Eigenvalues --- 0.25305 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 0.80209 0.80209 0.80209 1.02990 RFO step: Lambda=-1.10823271D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00985. Iteration 1 RMS(Cart)= 0.00270851 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68847 -0.00021 0.00013 -0.00080 -0.00067 4.68780 R2 4.68847 -0.00021 0.00013 -0.00080 -0.00067 4.68780 R3 3.98867 -0.00056 -0.00009 -0.00397 -0.00406 3.98462 R4 3.98862 -0.00056 -0.00009 -0.00394 -0.00403 3.98458 R5 3.98867 -0.00056 -0.00009 -0.00397 -0.00406 3.98462 R6 3.98862 -0.00056 -0.00009 -0.00394 -0.00403 3.98458 R7 4.53830 0.00046 -0.00082 0.00419 0.00336 4.54167 R8 4.53841 0.00047 -0.00082 0.00423 0.00341 4.54182 R9 4.53890 0.00052 -0.00082 0.00442 0.00360 4.54251 R10 4.53830 0.00046 -0.00082 0.00419 0.00336 4.54167 R11 4.53841 0.00047 -0.00082 0.00423 0.00341 4.54182 R12 4.53890 0.00052 -0.00082 0.00442 0.00360 4.54251 R13 2.24908 0.00454 0.00013 0.00436 0.00449 2.25357 R14 2.24908 0.00452 0.00013 0.00434 0.00447 2.25355 R15 2.24908 0.00454 0.00013 0.00436 0.00449 2.25357 R16 2.24908 0.00452 0.00013 0.00434 0.00447 2.25355 A1 1.55682 0.00049 -0.00006 0.00202 0.00196 1.55877 A2 1.55851 0.00039 -0.00006 0.00159 0.00154 1.56005 A3 1.58478 -0.00049 0.00006 -0.00202 -0.00196 1.58282 A4 1.58308 -0.00039 0.00006 -0.00159 -0.00154 1.58154 A5 1.58478 -0.00049 0.00006 -0.00202 -0.00196 1.58282 A6 1.58308 -0.00039 0.00006 -0.00160 -0.00154 1.58154 A7 1.55682 0.00049 -0.00006 0.00202 0.00196 1.55877 A8 1.55851 0.00039 -0.00006 0.00160 0.00154 1.56005 A9 1.56963 0.00003 0.00000 0.00019 0.00019 1.56981 A10 1.57197 -0.00003 0.00000 -0.00019 -0.00019 1.57178 A11 1.57197 -0.00003 0.00000 -0.00019 -0.00019 1.57178 A12 1.56962 0.00003 0.00000 0.00019 0.00019 1.56981 A13 2.10292 -0.00035 -0.00018 -0.00039 -0.00057 2.10235 A14 2.09968 -0.00031 -0.00018 -0.00019 -0.00037 2.09930 A15 2.06574 -0.00013 -0.00015 -0.00075 -0.00090 2.06484 A16 1.70116 0.00049 0.00019 0.00228 0.00247 1.70363 A17 1.70323 0.00028 0.00024 -0.00031 -0.00008 1.70316 A18 1.70311 0.00026 0.00024 -0.00031 -0.00007 1.70304 A19 2.10292 -0.00035 -0.00018 -0.00039 -0.00057 2.10235 A20 2.09967 -0.00031 -0.00018 -0.00019 -0.00037 2.09930 A21 2.06574 -0.00014 -0.00015 -0.00075 -0.00090 2.06484 A22 1.70116 0.00049 0.00019 0.00228 0.00247 1.70363 A23 1.70323 0.00028 0.00024 -0.00031 -0.00008 1.70316 A24 1.70311 0.00026 0.00024 -0.00031 -0.00007 1.70304 A25 3.14419 0.00002 0.00003 -0.00034 -0.00031 3.14388 A26 3.14414 -0.00001 0.00002 -0.00099 -0.00097 3.14317 A27 3.13900 -0.00002 -0.00003 0.00034 0.00031 3.13930 A28 3.13905 0.00001 -0.00002 0.00099 0.00096 3.14001 A29 3.14017 0.00000 0.00000 -0.00006 -0.00006 3.14011 A30 3.14267 0.00001 0.00001 0.00037 0.00038 3.14305 A31 3.14016 0.00000 0.00000 -0.00007 -0.00007 3.14009 A32 3.14269 0.00001 0.00001 0.00036 0.00036 3.14305 D1 -2.88703 0.00003 -0.00005 0.00067 0.00062 -2.88641 D2 1.27991 -0.00004 0.00003 -0.00228 -0.00225 1.27766 D3 -0.80193 -0.00001 -0.00001 -0.00090 -0.00092 -0.80285 D4 -1.31723 0.00004 -0.00005 0.00082 0.00077 -1.31646 D5 2.84971 -0.00003 0.00003 -0.00214 -0.00210 2.84760 D6 0.76787 0.00000 -0.00001 -0.00076 -0.00077 0.76710 D7 0.25457 0.00003 -0.00005 0.00067 0.00062 0.25519 D8 -1.86168 -0.00004 0.00003 -0.00228 -0.00225 -1.86393 D9 2.33966 -0.00001 -0.00001 -0.00090 -0.00092 2.33875 D10 1.82436 0.00004 -0.00005 0.00081 0.00077 1.82513 D11 -0.29189 -0.00003 0.00003 -0.00214 -0.00210 -0.29399 D12 -2.37373 0.00000 -0.00001 -0.00076 -0.00077 -2.37450 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.02534 0.00007 -0.00008 0.00295 0.00287 -1.02247 D15 1.05650 0.00004 -0.00003 0.00157 0.00154 1.05803 D16 1.02535 -0.00007 0.00008 -0.00295 -0.00287 1.02248 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.05975 -0.00003 0.00005 -0.00138 -0.00133 -1.06108 D19 -1.05649 -0.00004 0.00003 -0.00157 -0.00154 -1.05803 D20 1.05975 0.00003 -0.00005 0.00138 0.00133 1.06109 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -0.25456 -0.00003 0.00005 -0.00067 -0.00062 -0.25518 D23 1.86168 0.00004 -0.00003 0.00228 0.00225 1.86393 D24 -2.33966 0.00001 0.00001 0.00090 0.00092 -2.33875 D25 -1.82436 -0.00004 0.00005 -0.00082 -0.00077 -1.82513 D26 0.29189 0.00003 -0.00003 0.00214 0.00210 0.29399 D27 2.37373 0.00000 0.00001 0.00076 0.00077 2.37450 D28 2.88703 -0.00003 0.00005 -0.00067 -0.00062 2.88641 D29 -1.27991 0.00005 -0.00003 0.00228 0.00225 -1.27766 D30 0.80193 0.00001 0.00001 0.00090 0.00092 0.80285 D31 1.31724 -0.00004 0.00005 -0.00082 -0.00077 1.31647 D32 -2.84971 0.00003 -0.00003 0.00214 0.00211 -2.84760 D33 -0.76786 0.00000 0.00001 0.00076 0.00077 -0.76709 Item Value Threshold Converged? Maximum Force 0.004536 0.002500 NO RMS Force 0.001040 0.001667 YES Maximum Displacement 0.007603 0.010000 YES RMS Displacement 0.002708 0.006667 YES Predicted change in Energy=-5.586503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.476190 0.021645 0.000001 2 15 0 -0.480754 2.502315 -0.004088 3 15 0 -0.471628 -2.459026 0.004087 4 17 0 -2.487935 3.717674 0.515723 5 17 0 0.117880 3.712057 -1.992710 6 17 0 0.986425 3.647380 1.517235 7 17 0 1.535554 -3.674385 -0.515719 8 17 0 -1.070265 -3.668768 1.992709 9 17 0 -1.938804 -3.604091 -1.517238 10 6 0 1.632175 0.050877 0.001158 11 6 0 -0.475636 0.047779 2.108389 12 6 0 -2.584555 -0.007588 -0.001158 13 6 0 -0.476748 -0.004490 -2.108388 14 8 0 -3.777013 -0.021395 -0.003174 15 8 0 -0.473993 0.060685 3.300848 16 8 0 -0.478385 -0.017391 -3.300847 17 8 0 2.824633 0.064687 0.003171 --------------------------------------------------------------------- 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 2.403347 6.517583 0.000000 5 Cl 4.235913 2.403426 6.512832 3.616979 0.000000 6 Cl 4.193710 2.403791 6.457842 3.616510 3.616389 7 Cl 4.239542 6.517583 2.403347 8.479084 7.664909 8 Cl 4.235913 6.512832 2.403426 7.664907 8.471826 9 Cl 4.193711 6.457842 2.403791 7.618577 7.614594 10 C 2.108568 3.236362 3.274997 5.539448 4.435407 11 C 2.108551 3.238415 3.272945 4.478177 5.531565 12 C 2.108568 3.274997 3.236361 3.762191 5.010509 13 C 2.108551 3.272945 3.238414 4.978488 3.765593 14 O 3.301105 4.151438 4.107026 3.988937 5.750401 15 O 3.301079 4.109039 4.149407 5.018610 6.457909 16 O 3.301079 4.149403 4.109041 5.705717 3.996941 17 O 3.301105 4.107026 4.151441 6.467642 4.961185 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.618575 0.000000 8 Cl 7.614596 3.616979 0.000000 9 Cl 8.387420 3.616510 3.616389 0.000000 10 C 3.956048 3.762190 5.010511 5.330686 0.000000 11 C 3.929913 4.978487 3.765592 5.349971 2.980487 12 C 5.330686 5.539447 4.435404 3.956049 4.217136 13 C 5.349970 4.478178 5.531563 3.929909 2.983422 14 O 6.201766 6.467643 4.961185 4.301988 5.409672 15 O 4.263623 5.705718 3.996948 6.228178 3.914587 16 O 6.228172 5.018615 6.457911 4.263626 3.919485 17 O 4.301986 3.988939 5.750407 6.201766 1.192539 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 1.192539 3.914583 0.000000 15 O 1.192530 3.919486 5.409630 4.672605 0.000000 16 O 5.409630 3.914588 1.192529 4.664291 6.602158 17 O 3.914588 5.409672 3.919513 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 0.000000 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 -3.689387 -1.091088 1.780917 5 17 0 -3.685270 -0.997532 -1.834850 6 17 0 -3.637685 2.086035 0.053965 7 17 0 3.689388 1.091091 -1.780914 8 17 0 3.685270 0.997528 1.834852 9 17 0 3.637685 -2.086035 -0.053969 10 6 0 -0.038197 1.501596 -1.479801 11 6 0 -0.034185 1.480874 1.500611 12 6 0 0.038198 -1.501595 1.479800 13 6 0 0.034186 -1.480875 -1.500608 14 8 0 0.057081 -2.351846 2.315783 15 8 0 -0.051650 2.319380 2.348390 16 8 0 0.051645 -2.319377 -2.348391 17 8 0 -0.057083 2.351845 -2.315786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769124 0.1226420 0.1226142 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9025469255 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= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. 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) = -617.522047226 A.U. after 13 cycles Convg = 0.5383D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5040. 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 -0.000000652 -0.000000371 0.000000000 2 15 -0.000166564 0.000195017 -0.000151313 3 15 0.000166669 -0.000195081 0.000151361 4 17 -0.000081776 -0.000102823 0.000060269 5 17 0.000067607 -0.000082096 -0.000083298 6 17 0.000082205 -0.000013318 0.000100651 7 17 0.000081791 0.000102803 -0.000060288 8 17 -0.000067629 0.000082097 0.000083297 9 17 -0.000082183 0.000013361 -0.000100623 10 6 0.000734130 -0.000075152 -0.000013598 11 6 -0.000009235 -0.000031445 0.000726941 12 6 -0.000734097 0.000075390 0.000013452 13 6 0.000010144 0.000031969 -0.000726823 14 8 0.000697022 0.000026036 0.000006403 15 8 -0.000001770 -0.000035110 -0.000688332 16 8 0.000001419 0.000034865 0.000688223 17 8 -0.000697080 -0.000026144 -0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734130 RMS 0.000292434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000697341 RMS 0.000189874 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 Update second derivatives using D2CorX and points 4 5 6 DE= -5.31D-05 DEPred=-5.59D-05 R= 9.51D-01 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.4270D+00 5.4743D-02 Trust test= 9.51D-01 RLast= 1.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02880 0.02943 0.03104 Eigenvalues --- 0.03210 0.03565 0.03565 0.03565 0.03565 Eigenvalues --- 0.03565 0.03565 0.03565 0.03583 0.06421 Eigenvalues --- 0.06421 0.10129 0.11649 0.12543 0.13164 Eigenvalues --- 0.15471 0.15471 0.15471 0.15751 0.17566 Eigenvalues --- 0.18244 0.22913 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25006 Eigenvalues --- 0.25072 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 0.80209 0.80209 0.80209 1.21491 RFO step: Lambda=-5.86399492D-06 EMin= 2.29683286D-03 Quartic linear search produced a step of -0.05177. Iteration 1 RMS(Cart)= 0.00274732 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68780 0.00000 0.00003 -0.00015 -0.00012 4.68768 R2 4.68780 0.00000 0.00003 -0.00015 -0.00012 4.68768 R3 3.98462 0.00004 0.00021 -0.00014 0.00007 3.98469 R4 3.98458 0.00004 0.00021 -0.00012 0.00008 3.98467 R5 3.98462 0.00004 0.00021 -0.00014 0.00007 3.98469 R6 3.98458 0.00004 0.00021 -0.00012 0.00008 3.98467 R7 4.54167 0.00003 -0.00017 0.00046 0.00028 4.54195 R8 4.54182 0.00004 -0.00018 0.00053 0.00035 4.54217 R9 4.54251 0.00011 -0.00019 0.00078 0.00060 4.54310 R10 4.54167 0.00003 -0.00017 0.00046 0.00028 4.54195 R11 4.54182 0.00004 -0.00018 0.00053 0.00035 4.54217 R12 4.54251 0.00011 -0.00019 0.00078 0.00060 4.54310 R13 2.25357 -0.00070 -0.00023 -0.00023 -0.00047 2.25311 R14 2.25355 -0.00069 -0.00023 -0.00023 -0.00046 2.25310 R15 2.25357 -0.00070 -0.00023 -0.00023 -0.00047 2.25311 R16 2.25355 -0.00069 -0.00023 -0.00023 -0.00046 2.25310 A1 1.55877 0.00024 -0.00010 0.00112 0.00102 1.55979 A2 1.56005 0.00017 -0.00008 0.00080 0.00072 1.56077 A3 1.58282 -0.00024 0.00010 -0.00112 -0.00102 1.58180 A4 1.58154 -0.00017 0.00008 -0.00081 -0.00073 1.58082 A5 1.58282 -0.00024 0.00010 -0.00112 -0.00102 1.58180 A6 1.58154 -0.00017 0.00008 -0.00081 -0.00073 1.58082 A7 1.55877 0.00024 -0.00010 0.00112 0.00102 1.55979 A8 1.56005 0.00017 -0.00008 0.00081 0.00073 1.56078 A9 1.56981 0.00002 -0.00001 0.00015 0.00014 1.56995 A10 1.57178 -0.00002 0.00001 -0.00015 -0.00014 1.57164 A11 1.57178 -0.00002 0.00001 -0.00015 -0.00014 1.57164 A12 1.56981 0.00002 -0.00001 0.00015 0.00014 1.56995 A13 2.10235 -0.00025 0.00003 -0.00098 -0.00095 2.10140 A14 2.09930 -0.00021 0.00002 -0.00071 -0.00069 2.09861 A15 2.06484 -0.00009 0.00005 -0.00065 -0.00061 2.06423 A16 1.70363 0.00033 -0.00013 0.00184 0.00171 1.70534 A17 1.70316 0.00021 0.00000 0.00055 0.00056 1.70371 A18 1.70304 0.00019 0.00000 0.00063 0.00063 1.70368 A19 2.10235 -0.00025 0.00003 -0.00098 -0.00095 2.10140 A20 2.09930 -0.00021 0.00002 -0.00071 -0.00069 2.09861 A21 2.06484 -0.00009 0.00005 -0.00065 -0.00061 2.06423 A22 1.70363 0.00033 -0.00013 0.00184 0.00171 1.70534 A23 1.70316 0.00021 0.00000 0.00055 0.00056 1.70371 A24 1.70304 0.00019 0.00000 0.00063 0.00063 1.70368 A25 3.14388 0.00005 0.00002 0.00136 0.00137 3.14525 A26 3.14317 0.00006 0.00005 0.00167 0.00172 3.14489 A27 3.13930 -0.00005 -0.00002 -0.00135 -0.00137 3.13794 A28 3.14001 -0.00006 -0.00005 -0.00166 -0.00171 3.13831 A29 3.14011 0.00001 0.00000 0.00025 0.00025 3.14036 A30 3.14305 0.00000 -0.00002 0.00002 0.00000 3.14305 A31 3.14009 0.00001 0.00000 0.00025 0.00026 3.14035 A32 3.14305 0.00000 -0.00002 0.00003 0.00002 3.14306 D1 -2.88641 0.00000 -0.00003 -0.00144 -0.00148 -2.88788 D2 1.27766 -0.00002 0.00012 -0.00255 -0.00243 1.27523 D3 -0.80285 -0.00001 0.00005 -0.00219 -0.00214 -0.80498 D4 -1.31646 0.00002 -0.00004 -0.00132 -0.00136 -1.31782 D5 2.84760 -0.00001 0.00011 -0.00242 -0.00231 2.84530 D6 0.76710 0.00000 0.00004 -0.00206 -0.00202 0.76508 D7 0.25519 0.00000 -0.00003 -0.00145 -0.00148 0.25371 D8 -1.86393 -0.00002 0.00012 -0.00255 -0.00243 -1.86636 D9 2.33875 -0.00001 0.00005 -0.00219 -0.00214 2.33661 D10 1.82513 0.00002 -0.00004 -0.00131 -0.00135 1.82377 D11 -0.29399 -0.00001 0.00011 -0.00241 -0.00230 -0.29630 D12 -2.37450 0.00000 0.00004 -0.00205 -0.00201 -2.37651 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.02247 0.00002 -0.00015 0.00110 0.00095 -1.02152 D15 1.05803 0.00002 -0.00008 0.00074 0.00066 1.05870 D16 1.02248 -0.00002 0.00015 -0.00110 -0.00095 1.02152 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.06108 -0.00001 0.00007 -0.00036 -0.00029 -1.06137 D19 -1.05803 -0.00002 0.00008 -0.00074 -0.00066 -1.05869 D20 1.06109 0.00001 -0.00007 0.00036 0.00029 1.06138 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -0.25518 0.00000 0.00003 0.00144 0.00148 -0.25371 D23 1.86393 0.00002 -0.00012 0.00255 0.00243 1.86636 D24 -2.33875 0.00001 -0.00005 0.00219 0.00214 -2.33661 D25 -1.82513 -0.00002 0.00004 0.00132 0.00136 -1.82377 D26 0.29399 0.00001 -0.00011 0.00242 0.00231 0.29630 D27 2.37450 0.00000 -0.00004 0.00206 0.00202 2.37651 D28 2.88641 0.00000 0.00003 0.00144 0.00148 2.88789 D29 -1.27766 0.00002 -0.00012 0.00255 0.00243 -1.27523 D30 0.80285 0.00001 -0.00005 0.00219 0.00214 0.80499 D31 1.31647 -0.00002 0.00004 0.00131 0.00135 1.31782 D32 -2.84760 0.00001 -0.00011 0.00241 0.00231 -2.84529 D33 -0.76709 0.00000 -0.00004 0.00205 0.00201 -0.76508 Item Value Threshold Converged? Maximum Force 0.000697 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.007465 0.010000 YES RMS Displacement 0.002747 0.006667 YES Predicted change in Energy=-3.058758D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4807 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4807 -DE/DX = 0.0 ! ! R3 R(1,10) 2.1086 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1086 -DE/DX = 0.0 ! ! R5 R(1,12) 2.1086 -DE/DX = 0.0 ! ! R6 R(1,13) 2.1086 -DE/DX = 0.0 ! ! R7 R(2,4) 2.4033 -DE/DX = 0.0 ! ! R8 R(2,5) 2.4034 -DE/DX = 0.0 ! ! R9 R(2,6) 2.4038 -DE/DX = 0.0001 ! ! R10 R(3,7) 2.4033 -DE/DX = 0.0 ! ! R11 R(3,8) 2.4034 -DE/DX = 0.0 ! ! R12 R(3,9) 2.4038 -DE/DX = 0.0001 ! ! R13 R(10,17) 1.1925 -DE/DX = -0.0007 ! ! R14 R(11,15) 1.1925 -DE/DX = -0.0007 ! ! R15 R(12,14) 1.1925 -DE/DX = -0.0007 ! ! R16 R(13,16) 1.1925 -DE/DX = -0.0007 ! ! A1 A(2,1,10) 89.3111 -DE/DX = 0.0002 ! ! A2 A(2,1,11) 89.3843 -DE/DX = 0.0002 ! ! A3 A(2,1,12) 90.6889 -DE/DX = -0.0002 ! ! A4 A(2,1,13) 90.6157 -DE/DX = -0.0002 ! ! A5 A(3,1,10) 90.6889 -DE/DX = -0.0002 ! ! A6 A(3,1,11) 90.6157 -DE/DX = -0.0002 ! ! A7 A(3,1,12) 89.3111 -DE/DX = 0.0002 ! ! A8 A(3,1,13) 89.3842 -DE/DX = 0.0002 ! ! A9 A(10,1,11) 89.9436 -DE/DX = 0.0 ! ! A10 A(10,1,13) 90.0565 -DE/DX = 0.0 ! ! A11 A(11,1,12) 90.0564 -DE/DX = 0.0 ! ! A12 A(12,1,13) 89.9435 -DE/DX = 0.0 ! ! A13 A(1,2,4) 120.4558 -DE/DX = -0.0003 ! ! A14 A(1,2,5) 120.2812 -DE/DX = -0.0002 ! ! A15 A(1,2,6) 118.3067 -DE/DX = -0.0001 ! ! A16 A(4,2,5) 97.6105 -DE/DX = 0.0003 ! ! A17 A(4,2,6) 97.5836 -DE/DX = 0.0002 ! ! A18 A(5,2,6) 97.5771 -DE/DX = 0.0002 ! ! A19 A(1,3,7) 120.4557 -DE/DX = -0.0003 ! ! A20 A(1,3,8) 120.2812 -DE/DX = -0.0002 ! ! A21 A(1,3,9) 118.3067 -DE/DX = -0.0001 ! ! A22 A(7,3,8) 97.6105 -DE/DX = 0.0003 ! ! A23 A(7,3,9) 97.5836 -DE/DX = 0.0002 ! ! A24 A(8,3,9) 97.5771 -DE/DX = 0.0002 ! ! A25 L(1,10,17,2,-1) 180.1309 -DE/DX = 0.0 ! ! A26 L(1,11,15,2,-1) 180.0901 -DE/DX = 0.0001 ! ! A27 L(1,12,14,2,-1) 179.8689 -DE/DX = 0.0 ! ! A28 L(1,13,16,2,-1) 179.9095 -DE/DX = -0.0001 ! ! A29 L(1,10,17,2,-2) 179.915 -DE/DX = 0.0 ! ! A30 L(1,11,15,2,-2) 180.0833 -DE/DX = 0.0 ! ! A31 L(1,12,14,2,-2) 179.9141 -DE/DX = 0.0 ! ! A32 L(1,13,16,2,-2) 180.0834 -DE/DX = 0.0 ! ! D1 D(10,1,2,4) -165.3789 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) 73.2046 -DE/DX = 0.0 ! ! D3 D(10,1,2,6) -45.9997 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -75.4279 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 163.1556 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 43.9514 -DE/DX = 0.0 ! ! D7 D(12,1,2,4) 14.6211 -DE/DX = 0.0 ! ! D8 D(12,1,2,5) -106.7954 -DE/DX = 0.0 ! ! D9 D(12,1,2,6) 134.0003 -DE/DX = 0.0 ! ! D10 D(13,1,2,4) 104.572 -DE/DX = 0.0 ! ! D11 D(13,1,2,5) -16.8445 -DE/DX = 0.0 ! ! D12 D(13,1,2,6) -136.0487 -DE/DX = 0.0 ! ! D13 D(4,2,3,7) -179.9999 -DE/DX = 0.0 ! ! D14 D(4,2,3,8) -58.5834 -DE/DX = 0.0 ! ! D15 D(4,2,3,9) 60.6209 -DE/DX = 0.0 ! ! D16 D(5,2,3,7) 58.5836 -DE/DX = 0.0 ! ! D17 D(5,2,3,8) -179.9999 -DE/DX = 0.0 ! ! D18 D(5,2,3,9) -60.7956 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) -60.6206 -DE/DX = 0.0 ! ! D20 D(6,2,3,8) 60.7959 -DE/DX = 0.0 ! ! D21 D(6,2,3,9) -179.9999 -DE/DX = 0.0 ! ! D22 D(10,1,3,7) -14.621 -DE/DX = 0.0 ! ! D23 D(10,1,3,8) 106.7955 -DE/DX = 0.0 ! ! D24 D(10,1,3,9) -134.0002 -DE/DX = 0.0 ! ! D25 D(11,1,3,7) -104.572 -DE/DX = 0.0 ! ! D26 D(11,1,3,8) 16.8445 -DE/DX = 0.0 ! ! D27 D(11,1,3,9) 136.0487 -DE/DX = 0.0 ! ! D28 D(12,1,3,7) 165.379 -DE/DX = 0.0 ! ! D29 D(12,1,3,8) -73.2045 -DE/DX = 0.0 ! ! D30 D(12,1,3,9) 45.9998 -DE/DX = 0.0 ! ! D31 D(13,1,3,7) 75.4281 -DE/DX = 0.0 ! ! D32 D(13,1,3,8) -163.1554 -DE/DX = 0.0 ! ! D33 D(13,1,3,9) -43.9512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.476190 0.021645 0.000001 2 15 0 -0.480754 2.502315 -0.004088 3 15 0 -0.471628 -2.459026 0.004087 4 17 0 -2.487935 3.717674 0.515723 5 17 0 0.117880 3.712057 -1.992710 6 17 0 0.986425 3.647380 1.517235 7 17 0 1.535554 -3.674385 -0.515719 8 17 0 -1.070265 -3.668768 1.992709 9 17 0 -1.938804 -3.604091 -1.517238 10 6 0 1.632175 0.050877 0.001158 11 6 0 -0.475636 0.047779 2.108389 12 6 0 -2.584555 -0.007588 -0.001158 13 6 0 -0.476748 -0.004490 -2.108388 14 8 0 -3.777013 -0.021395 -0.003174 15 8 0 -0.473993 0.060685 3.300848 16 8 0 -0.478385 -0.017391 -3.300847 17 8 0 2.824633 0.064687 0.003171 --------------------------------------------------------------------- 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 2.403347 6.517583 0.000000 5 Cl 4.235913 2.403426 6.512832 3.616979 0.000000 6 Cl 4.193710 2.403791 6.457842 3.616510 3.616389 7 Cl 4.239542 6.517583 2.403347 8.479084 7.664909 8 Cl 4.235913 6.512832 2.403426 7.664907 8.471826 9 Cl 4.193711 6.457842 2.403791 7.618577 7.614594 10 C 2.108568 3.236362 3.274997 5.539448 4.435407 11 C 2.108551 3.238415 3.272945 4.478177 5.531565 12 C 2.108568 3.274997 3.236361 3.762191 5.010509 13 C 2.108551 3.272945 3.238414 4.978488 3.765593 14 O 3.301105 4.151438 4.107026 3.988937 5.750401 15 O 3.301079 4.109039 4.149407 5.018610 6.457909 16 O 3.301079 4.149403 4.109041 5.705717 3.996941 17 O 3.301105 4.107026 4.151441 6.467642 4.961185 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.618575 0.000000 8 Cl 7.614596 3.616979 0.000000 9 Cl 8.387420 3.616510 3.616389 0.000000 10 C 3.956048 3.762190 5.010511 5.330686 0.000000 11 C 3.929913 4.978487 3.765592 5.349971 2.980487 12 C 5.330686 5.539447 4.435404 3.956049 4.217136 13 C 5.349970 4.478178 5.531563 3.929909 2.983422 14 O 6.201766 6.467643 4.961185 4.301988 5.409672 15 O 4.263623 5.705718 3.996948 6.228178 3.914587 16 O 6.228172 5.018615 6.457911 4.263626 3.919485 17 O 4.301986 3.988939 5.750407 6.201766 1.192539 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 1.192539 3.914583 0.000000 15 O 1.192530 3.919486 5.409630 4.672605 0.000000 16 O 5.409630 3.914588 1.192529 4.664291 6.602158 17 O 3.914588 5.409672 3.919513 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 0.000000 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 -3.689387 -1.091088 1.780917 5 17 0 -3.685270 -0.997532 -1.834850 6 17 0 -3.637685 2.086035 0.053965 7 17 0 3.689388 1.091091 -1.780914 8 17 0 3.685270 0.997528 1.834852 9 17 0 3.637685 -2.086035 -0.053969 10 6 0 -0.038197 1.501596 -1.479801 11 6 0 -0.034185 1.480874 1.500611 12 6 0 0.038198 -1.501595 1.479800 13 6 0 0.034186 -1.480875 -1.500608 14 8 0 0.057081 -2.351846 2.315783 15 8 0 -0.051650 2.319380 2.348390 16 8 0 0.051645 -2.319377 -2.348391 17 8 0 -0.057083 2.351845 -2.315786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769124 0.1226420 0.1226142 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14923 -19.14922 -19.14920 -19.14919 -10.19154 Alpha occ. eigenvalues -- -10.19119 -10.19117 -10.19071 -2.49444 -1.53364 Alpha occ. eigenvalues -- -1.51850 -1.51848 -1.16579 -1.16559 -1.16558 Alpha occ. eigenvalues -- -1.16558 -0.84396 -0.84390 -0.80837 -0.80829 Alpha occ. eigenvalues -- -0.80821 -0.80814 -0.67065 -0.66097 -0.59290 Alpha occ. eigenvalues -- -0.57664 -0.56422 -0.56417 -0.47219 -0.46773 Alpha occ. eigenvalues -- -0.46312 -0.46305 -0.46057 -0.45733 -0.45718 Alpha occ. eigenvalues -- -0.45709 -0.44966 -0.44420 -0.43224 -0.42765 Alpha occ. eigenvalues -- -0.42757 -0.42015 -0.41996 -0.40448 -0.40090 Alpha occ. eigenvalues -- -0.40087 -0.34189 -0.34185 -0.34168 -0.34168 Alpha occ. eigenvalues -- -0.33600 -0.32901 -0.32809 -0.32803 -0.32795 Alpha occ. eigenvalues -- -0.32789 -0.32470 -0.32468 -0.26785 -0.26767 Alpha occ. eigenvalues -- -0.25512 Alpha virt. eigenvalues -- -0.17938 -0.16086 -0.15131 -0.15126 -0.11032 Alpha virt. eigenvalues -- -0.10992 -0.05067 -0.05044 -0.04519 -0.03319 Alpha virt. eigenvalues -- -0.00910 0.01091 0.01095 0.03018 0.03254 Alpha virt. eigenvalues -- 0.05647 0.11442 0.11494 0.30661 0.35226 Alpha virt. eigenvalues -- 0.52627 0.53018 0.53039 0.57812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.048318 0.101334 0.101333 -0.016883 -0.016943 -0.017689 2 P 0.101334 4.178594 -0.003363 0.151358 0.151347 0.151233 3 P 0.101333 -0.003363 4.178594 0.000010 0.000010 0.000011 4 Cl -0.016883 0.151358 0.000010 7.099476 -0.015591 -0.015529 5 Cl -0.016943 0.151347 0.000010 -0.015591 7.099734 -0.015526 6 Cl -0.017689 0.151233 0.000011 -0.015529 -0.015526 7.102762 7 Cl -0.016883 0.000010 0.151358 0.000000 0.000000 0.000000 8 Cl -0.016943 0.000010 0.151347 0.000000 0.000000 0.000000 9 Cl -0.017689 0.000011 0.151233 0.000000 0.000000 0.000000 10 C 0.264277 0.001632 0.001323 0.000007 -0.000140 -0.000746 11 C 0.264276 0.001606 0.001329 -0.000116 0.000007 -0.000805 12 C 0.264277 0.001323 0.001632 -0.001310 0.000003 0.000009 13 C 0.264276 0.001329 0.001606 0.000001 -0.001296 0.000009 14 O -0.010828 -0.000653 -0.000706 0.000044 0.000000 0.000000 15 O -0.010830 -0.000704 -0.000655 0.000003 0.000000 0.000032 16 O -0.010830 -0.000655 -0.000704 0.000000 0.000044 0.000000 17 O -0.010828 -0.000706 -0.000653 0.000000 0.000003 0.000029 7 8 9 10 11 12 1 Mo -0.016883 -0.016943 -0.017689 0.264277 0.264276 0.264277 2 P 0.000010 0.000010 0.000011 0.001632 0.001606 0.001323 3 P 0.151358 0.151347 0.151233 0.001323 0.001329 0.001632 4 Cl 0.000000 0.000000 0.000000 0.000007 -0.000116 -0.001310 5 Cl 0.000000 0.000000 0.000000 -0.000140 0.000007 0.000003 6 Cl 0.000000 0.000000 0.000000 -0.000746 -0.000805 0.000009 7 Cl 7.099476 -0.015591 -0.015529 -0.001310 0.000001 0.000007 8 Cl -0.015591 7.099734 -0.015526 0.000003 -0.001296 -0.000140 9 Cl -0.015529 -0.015526 7.102762 0.000009 0.000009 -0.000746 10 C -0.001310 0.000003 0.000009 4.979675 -0.000693 -0.000452 11 C 0.000001 -0.001296 0.000009 -0.000693 4.979678 -0.000712 12 C 0.000007 -0.000140 -0.000746 -0.000452 -0.000712 4.979676 13 C -0.000116 0.000007 -0.000805 -0.000712 -0.000453 -0.000693 14 O 0.000000 0.000003 0.000029 0.000000 -0.000065 0.516851 15 O 0.000000 0.000044 0.000000 -0.000066 0.516868 -0.000065 16 O 0.000003 0.000000 0.000032 -0.000065 0.000000 -0.000066 17 O 0.000044 0.000000 0.000000 0.516851 -0.000066 0.000000 13 14 15 16 17 1 Mo 0.264276 -0.010828 -0.010830 -0.010830 -0.010828 2 P 0.001329 -0.000653 -0.000704 -0.000655 -0.000706 3 P 0.001606 -0.000706 -0.000655 -0.000704 -0.000653 4 Cl 0.000001 0.000044 0.000003 0.000000 0.000000 5 Cl -0.001296 0.000000 0.000000 0.000044 0.000003 6 Cl 0.000009 0.000000 0.000032 0.000000 0.000029 7 Cl -0.000116 0.000000 0.000000 0.000003 0.000044 8 Cl 0.000007 0.000003 0.000044 0.000000 0.000000 9 Cl -0.000805 0.000029 0.000000 0.000032 0.000000 10 C -0.000712 0.000000 -0.000066 -0.000065 0.516851 11 C -0.000453 -0.000065 0.516868 0.000000 -0.000066 12 C -0.000693 0.516851 -0.000065 -0.000066 0.000000 13 C 4.979678 -0.000066 0.000000 0.516868 -0.000065 14 O -0.000066 7.525067 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 7.525041 0.000000 0.000000 16 O 0.516868 0.000000 0.000000 7.525041 0.000000 17 O -0.000065 0.000000 0.000000 0.000000 7.525067 Mulliken atomic charges: 1 1 Mo -0.161745 2 P 0.266295 3 P 0.266295 4 Cl -0.201470 5 Cl -0.201652 6 Cl -0.203790 7 Cl -0.201470 8 Cl -0.201652 9 Cl -0.203790 10 C 0.240405 11 C 0.240432 12 C 0.240405 13 C 0.240432 14 O -0.029678 15 O -0.029668 16 O -0.029668 17 O -0.029678 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161745 2 P 0.266295 3 P 0.266295 4 Cl -0.201470 5 Cl -0.201652 6 Cl -0.203790 7 Cl -0.201470 8 Cl -0.201652 9 Cl -0.203790 10 C 0.240405 11 C 0.240432 12 C 0.240405 13 C 0.240432 14 O -0.029678 15 O -0.029668 16 O -0.029668 17 O -0.029678 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4914.3444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.3362 YY= -161.9122 ZZ= -161.8216 XY= 0.0228 XZ= -0.0009 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9795 YY= 14.4445 ZZ= 14.5351 XY= 0.0228 XZ= -0.0009 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7738.0035 YYYY= -1990.9901 ZZZZ= -1988.9305 XXXY= -3.0678 XXXZ= 0.1218 YYYX= 9.4640 YYYZ= 0.2502 ZZZX= -0.7775 ZZZY= -0.2539 XXYY= -1589.9137 XXZZ= -1588.6086 YYZZ= -675.3472 XXYZ= -0.0616 YYXZ= 0.8743 ZZXY= -11.3366 N-N= 9.639025469255D+02 E-N=-3.312966138634D+03 KE= 4.993805223347D+02 B after Tr= -0.899870 0.040903 0.000000 Rot= 0.653484 -0.268653 0.268144 0.654891 Ang= 98.39 deg. Input z-matrix variables are not compatible with final structure. 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\LANL2MB\C4Cl6Mo1O4P2\SCAN-USER-1\03-F eb-2011\0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\trans optimisa tion\\0,1\Mo,-0.476190019,0.0216446108,0.0000005447\P,-0.4807537798,2. 5023149649,-0.004087565\P,-0.4716277621,-2.4590256673,0.0040874315\Cl, -2.4879347978,3.7176740282,0.5157229395\Cl,0.1178802183,3.7120572067,- 1.9927101929\Cl,0.9864254487,3.6473800502,1.5172347045\Cl,1.5355539727 ,-3.674385079,-0.5157191595\Cl,-1.0702654711,-3.6687679011,1.992708910 6\Cl,-1.9388042011,-3.6040905909,-1.5172378224\C,1.6321749359,0.050877 2603,0.0011581042\C,-0.4756358568,0.0477787616,2.1083894428\C,-2.58455 49112,-0.0075883578,-0.0011575099\C,-0.4767481732,-0.0044903657,-2.108 388366\O,-3.7770126193,-0.0213954263,-0.0031738019\O,-0.4739933219,0.0 606853327,3.300847975\O,-0.4783846707,-0.0173905785,-3.3008469262\O,2. 8246326494,0.0646871167,0.0031712803\\Version=EM64L-G09RevB.01\State=1 -A\HF=-617.5220472\RMSD=5.383e-09\RMSF=2.924e-04\Dipole=-0.0000029,-0. 0000018,0.\Quadrupole=10.7753733,-21.5443326,10.7689593,-0.1497874,-0. 0343449,-0.1346586\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 5 minutes 58.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 3 15:50:03 2011.