Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33069/Gau-15359.inp -scrdir=/home/scan-user-1/run/33069/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15360. 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 4-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4849692.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 Mo complex LanL2MB (1st opt.) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.88983 0.27542 0. C 0.35128 2.26378 0. O 0.0062 3.53788 0. C -1.09853 -0.26312 0. O -2.37262 -0.60821 0. C 2.87819 0.81397 0. O 4.15228 1.15906 0. C 1.42838 -1.71293 0. O 1.77346 -2.98703 0. P 0.88983 0.27542 -2.34 Cl 2.74896 -0.21735 3.02 Cl -0.46649 -1.08825 3.02 Cl 2.74896 -0.21735 -3.02 Cl 0.38701 2.13187 -3.02 Cl -0.46649 -1.08825 -3.02 Cl 0.4018 2.07726 3. P 0.88983 0.27542 2.34 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,4) 2.06 estimate D2E/DX2 ! ! R3 R(1,6) 2.06 estimate D2E/DX2 ! ! R4 R(1,8) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.34 estimate D2E/DX2 ! ! R6 R(1,17) 2.34 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,13) 2.04 estimate D2E/DX2 ! ! R12 R(10,14) 2.04 estimate D2E/DX2 ! ! R13 R(10,15) 2.04 estimate D2E/DX2 ! ! R14 R(11,17) 2.04 estimate D2E/DX2 ! ! R15 R(12,17) 2.04 estimate D2E/DX2 ! ! R16 R(16,17) 1.98 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,17) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,17) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(6,1,17) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(8,1,17) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,15) 109.4712 estimate D2E/DX2 ! ! A16 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A17 A(13,10,15) 109.4713 estimate D2E/DX2 ! ! A18 A(14,10,15) 109.4712 estimate D2E/DX2 ! ! A19 A(1,17,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,17,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,17,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,17,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,17,16) 109.4713 estimate D2E/DX2 ! ! A24 A(12,17,16) 109.4712 estimate D2E/DX2 ! ! A25 L(1,2,3,10,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,10,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,10,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,2,3,10,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,4,5,10,-2) 180.0 estimate D2E/DX2 ! ! A31 L(1,6,7,10,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,8,9,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,10,13) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,10,14) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,10,15) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,10,13) -150.0 estimate D2E/DX2 ! ! D5 D(4,1,10,14) 90.0 estimate D2E/DX2 ! ! D6 D(4,1,10,15) -30.0 estimate D2E/DX2 ! ! D7 D(6,1,10,13) 30.0 estimate D2E/DX2 ! ! D8 D(6,1,10,14) -90.0 estimate D2E/DX2 ! ! D9 D(6,1,10,15) 150.0 estimate D2E/DX2 ! ! D10 D(8,1,10,13) -60.0 estimate D2E/DX2 ! ! D11 D(8,1,10,14) 180.0 estimate D2E/DX2 ! ! D12 D(8,1,10,15) 60.0 estimate D2E/DX2 ! ! D13 D(13,10,17,11) 0.0 estimate D2E/DX2 ! ! D14 D(13,10,17,12) -120.0 estimate D2E/DX2 ! ! D15 D(13,10,17,16) 120.0 estimate D2E/DX2 ! ! D16 D(14,10,17,11) -120.0 estimate D2E/DX2 ! ! D17 D(14,10,17,12) 120.0 estimate D2E/DX2 ! ! D18 D(14,10,17,16) 0.0 estimate D2E/DX2 ! ! D19 D(15,10,17,11) 120.0 estimate D2E/DX2 ! ! D20 D(15,10,17,12) 0.0 estimate D2E/DX2 ! ! D21 D(15,10,17,16) -120.0 estimate D2E/DX2 ! ! D22 D(2,1,17,11) -120.0 estimate D2E/DX2 ! ! D23 D(2,1,17,12) 120.0 estimate D2E/DX2 ! ! D24 D(2,1,17,16) 0.0 estimate D2E/DX2 ! ! D25 D(4,1,17,11) 150.0 estimate D2E/DX2 ! ! D26 D(4,1,17,12) 30.0 estimate D2E/DX2 ! ! D27 D(4,1,17,16) -90.0 estimate D2E/DX2 ! ! D28 D(6,1,17,11) -30.0 estimate D2E/DX2 ! ! D29 D(6,1,17,12) -150.0 estimate D2E/DX2 ! ! D30 D(6,1,17,16) 90.0 estimate D2E/DX2 ! ! D31 D(8,1,17,11) 60.0 estimate D2E/DX2 ! ! D32 D(8,1,17,12) -60.0 estimate D2E/DX2 ! ! D33 D(8,1,17,16) 180.0 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 0.889831 0.275424 0.000000 2 6 0 0.351285 2.263782 0.000000 3 8 0 0.006197 3.537876 0.000000 4 6 0 -1.098528 -0.263122 0.000000 5 8 0 -2.372621 -0.608210 0.000000 6 6 0 2.878189 0.813969 0.000000 7 8 0 4.152282 1.159057 0.000000 8 6 0 1.428376 -1.712935 0.000000 9 8 0 1.773464 -2.987028 0.000000 10 15 0 0.889831 0.275424 -2.340000 11 17 0 2.748964 -0.217346 3.019999 12 17 0 -0.466487 -1.088249 3.020000 13 17 0 2.748965 -0.217345 -3.019999 14 17 0 0.387014 2.131865 -3.020000 15 17 0 -0.466487 -1.088249 -3.019999 16 17 0 0.401803 2.077264 2.999999 17 15 0 0.889831 0.275424 2.340000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 O 3.380000 1.320000 0.000000 4 C 2.060000 2.913280 3.958282 0.000000 5 O 3.380000 3.958282 4.780042 1.320000 0.000000 6 C 2.060000 2.913280 3.958282 4.120000 5.440000 7 O 3.380000 3.958282 4.780042 5.440000 6.760000 8 C 2.060000 4.120000 5.440000 2.913280 3.958282 9 O 3.380000 5.440000 6.760000 3.958282 4.780042 10 P 2.340000 3.117563 4.110961 3.117563 4.110961 11 Cl 3.580446 4.585331 5.544805 4.891389 5.958507 12 Cl 3.580447 4.585331 5.544804 3.193855 3.603358 13 Cl 3.580446 4.585331 5.544804 4.891389 5.958508 14 Cl 3.580447 3.023091 3.352952 4.130763 4.923820 15 Cl 3.580447 4.585331 5.544804 3.193854 3.603357 16 Cl 3.533383 3.006216 3.360042 4.090036 4.889703 17 P 2.340000 3.117563 4.110961 3.117563 4.110961 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.913280 3.958282 0.000000 9 O 3.958282 4.780042 1.320000 0.000000 10 P 3.117563 4.110961 3.117563 4.110961 0.000000 11 Cl 3.193855 3.603357 3.619549 4.212260 5.694629 12 Cl 4.891390 5.958508 3.619550 4.212261 5.694629 13 Cl 3.193854 3.603357 3.619549 4.212261 2.040000 14 Cl 4.130763 4.923820 4.998732 6.102927 2.040000 15 Cl 4.891389 5.958508 3.619549 4.212261 2.040000 16 Cl 4.090036 4.889703 4.941605 6.043882 5.656889 17 P 3.117563 4.110961 3.117563 4.110961 4.680000 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.331306 0.000000 13 Cl 6.039999 6.897768 0.000000 14 Cl 6.897768 6.897768 3.331306 0.000000 15 Cl 6.897767 6.040000 3.331307 3.331306 0.000000 16 Cl 3.282500 3.282499 6.856733 6.020266 6.856733 17 P 2.040000 2.040000 5.694629 5.694629 5.694629 16 17 16 Cl 0.000000 17 P 1.980000 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 0.001456 0.000000 0.004189 2 6 0 -0.009368 -0.000013 2.064160 3 8 0 -0.016303 -0.000021 3.384142 4 6 0 0.001456 -2.060000 0.004176 5 8 0 0.001456 -3.380000 0.004168 6 6 0 0.001456 2.060000 0.004201 7 8 0 0.001456 3.380000 0.004209 8 6 0 0.012280 0.000012 -2.055783 9 8 0 0.019216 0.000021 -3.375764 10 15 0 -2.338511 0.000000 -0.008106 11 17 0 3.026467 1.665659 -0.941585 12 17 0 3.026468 -1.665647 -0.941605 13 17 0 -3.013449 1.665659 -0.973321 14 17 0 -3.028608 -0.000012 1.911625 15 17 0 -3.013448 -1.665648 -0.973341 16 17 0 2.991606 -0.000011 1.886688 17 15 0 2.341424 0.000000 0.016484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2967198 0.1632127 0.1628161 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 1026.5867091995 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 17 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= 5253. 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 100 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -617.087359614 A.U. after 16 cycles Convg = 0.4872D-08 -V/T = 2.2314 ********************************************************************** 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 -- -19.04306 -19.04220 -19.04215 -19.04066 -10.11454 Alpha occ. eigenvalues -- -10.11405 -10.11400 -10.11348 -2.42141 -1.46279 Alpha occ. eigenvalues -- -1.45298 -1.45272 -1.03182 -1.03093 -1.03068 Alpha occ. eigenvalues -- -1.02996 -0.98578 -0.97077 -0.90323 -0.89053 Alpha occ. eigenvalues -- -0.88980 -0.88944 -0.66558 -0.65900 -0.56344 Alpha occ. eigenvalues -- -0.53664 -0.52262 -0.52242 -0.50109 -0.49943 Alpha occ. eigenvalues -- -0.49235 -0.49181 -0.48531 -0.47660 -0.40517 Alpha occ. eigenvalues -- -0.40191 -0.39911 -0.39851 -0.39514 -0.38834 Alpha occ. eigenvalues -- -0.38810 -0.38768 -0.38393 -0.38386 -0.37001 Alpha occ. eigenvalues -- -0.36822 -0.36511 -0.35611 -0.35408 -0.34921 Alpha occ. eigenvalues -- -0.34530 -0.34299 -0.34110 -0.33610 -0.33279 Alpha occ. eigenvalues -- -0.32554 -0.32539 -0.31024 -0.21342 -0.21291 Alpha occ. eigenvalues -- -0.20305 Alpha virt. eigenvalues -- -0.09125 -0.08217 -0.03510 -0.03173 -0.02769 Alpha virt. eigenvalues -- -0.02491 -0.02064 -0.01525 0.00473 0.01409 Alpha virt. eigenvalues -- 0.01598 0.04920 0.05093 0.07698 0.11369 Alpha virt. eigenvalues -- 0.11486 0.14805 0.14867 0.38026 0.41949 Alpha virt. eigenvalues -- 0.41949 0.44127 0.45952 0.49547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.432980 0.286672 -0.008954 0.285749 -0.008878 0.285749 2 C 0.286672 5.119321 0.443086 -0.000953 -0.000079 -0.000953 3 O -0.008954 0.443086 7.619646 -0.000076 0.000000 -0.000076 4 C 0.285749 -0.000953 -0.000076 5.113829 0.442209 -0.000624 5 O -0.008878 -0.000079 0.000000 0.442209 7.620134 0.000000 6 C 0.285749 -0.000953 -0.000076 -0.000624 0.000000 5.113829 7 O -0.008878 -0.000079 0.000000 0.000000 0.000000 0.442209 8 C 0.286763 -0.000623 0.000000 -0.000562 -0.000076 -0.000562 9 O -0.008797 0.000000 0.000000 -0.000079 0.000000 -0.000079 10 P 0.016795 -0.000635 -0.000713 0.000557 -0.000722 0.000557 11 Cl -0.066747 0.000047 0.000000 0.000060 0.000000 -0.006500 12 Cl -0.066747 0.000047 0.000000 -0.006500 -0.000155 0.000060 13 Cl -0.067581 0.000049 0.000000 0.000060 0.000000 -0.006475 14 Cl -0.068706 -0.010109 -0.001031 -0.000252 0.000004 -0.000252 15 Cl -0.067581 0.000049 0.000000 -0.006475 -0.000159 0.000060 16 Cl -0.076007 -0.010753 -0.000908 -0.000273 0.000005 -0.000273 17 P 0.009725 -0.000799 -0.000678 0.000504 -0.000730 0.000504 7 8 9 10 11 12 1 Mo -0.008878 0.286763 -0.008797 0.016795 -0.066747 -0.066747 2 C -0.000079 -0.000623 0.000000 -0.000635 0.000047 0.000047 3 O 0.000000 0.000000 0.000000 -0.000713 0.000000 0.000000 4 C 0.000000 -0.000562 -0.000079 0.000557 0.000060 -0.006500 5 O 0.000000 -0.000076 0.000000 -0.000722 0.000000 -0.000155 6 C 0.442209 -0.000562 -0.000079 0.000557 -0.006500 0.000060 7 O 7.620134 -0.000076 0.000000 -0.000722 -0.000155 0.000000 8 C -0.000076 5.109912 0.441087 0.001806 -0.001965 -0.001965 9 O 0.000000 0.441087 7.622693 -0.000717 0.000047 0.000047 10 P -0.000722 0.001806 -0.000717 4.225765 0.000138 0.000138 11 Cl -0.000155 -0.001965 0.000047 0.000138 7.191129 -0.031637 12 Cl 0.000000 -0.001965 0.000047 0.000138 -0.031637 7.191129 13 Cl -0.000159 -0.001997 0.000049 0.134355 -0.000004 0.000000 14 Cl 0.000004 0.000055 0.000000 0.134182 0.000000 0.000000 15 Cl 0.000000 -0.001997 0.000049 0.134355 0.000000 -0.000004 16 Cl 0.000005 0.000065 0.000000 0.000158 -0.036083 -0.036083 17 P -0.000730 0.001227 -0.000673 -0.010181 0.131645 0.131645 13 14 15 16 17 1 Mo -0.067581 -0.068706 -0.067581 -0.076007 0.009725 2 C 0.000049 -0.010109 0.000049 -0.010753 -0.000799 3 O 0.000000 -0.001031 0.000000 -0.000908 -0.000678 4 C 0.000060 -0.000252 -0.006475 -0.000273 0.000504 5 O 0.000000 0.000004 -0.000159 0.000005 -0.000730 6 C -0.006475 -0.000252 0.000060 -0.000273 0.000504 7 O -0.000159 0.000004 0.000000 0.000005 -0.000730 8 C -0.001997 0.000055 -0.001997 0.000065 0.001227 9 O 0.000049 0.000000 0.000049 0.000000 -0.000673 10 P 0.134355 0.134182 0.134355 0.000158 -0.010181 11 Cl -0.000004 0.000000 0.000000 -0.036083 0.131645 12 Cl 0.000000 0.000000 -0.000004 -0.036083 0.131645 13 Cl 7.183499 -0.031867 -0.031663 0.000000 0.000138 14 Cl -0.031867 7.188753 -0.031867 -0.000004 0.000148 15 Cl -0.031663 -0.031867 7.183499 0.000000 0.000138 16 Cl 0.000000 -0.000004 0.000000 7.187883 0.140757 17 P 0.000138 0.000148 0.000138 0.140757 4.225628 Mulliken atomic charges: 1 1 Mo -0.155558 2 C 0.175713 3 O -0.050295 4 C 0.172826 5 O -0.051553 6 C 0.172826 7 O -0.051553 8 C 0.168910 9 O -0.053628 10 P 0.364883 11 Cl -0.179975 12 Cl -0.179975 13 Cl -0.178404 14 Cl -0.179057 15 Cl -0.178404 16 Cl -0.168489 17 P 0.371733 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.155558 2 C 0.175713 3 O -0.050295 4 C 0.172826 5 O -0.051553 6 C 0.172826 7 O -0.051553 8 C 0.168910 9 O -0.053628 10 P 0.364883 11 Cl -0.179975 12 Cl -0.179975 13 Cl -0.178404 14 Cl -0.179057 15 Cl -0.178404 16 Cl -0.168489 17 P 0.371733 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4153.9866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2360 Y= 0.0000 Z= 0.3290 Tot= 0.4048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.7735 YY= -167.8034 ZZ= -167.6313 XY= 0.0000 XZ= 0.6317 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7041 YY= 0.2660 ZZ= 0.4381 XY= 0.0000 XZ= 0.6317 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3255 YYY= -0.0001 ZZZ= -3.9333 XYY= -0.1056 XXY= 0.0000 XXZ= 1.7329 XZZ= 0.7610 YZZ= 0.0001 YYZ= 5.7995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5173.8526 YYYY= -1959.2671 ZZZZ= -1944.4579 XXXY= 0.0000 XXXZ= 5.4175 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= -0.0625 ZZZY= 0.0005 XXYY= -1211.9425 XXZZ= -1208.5807 YYZZ= -620.5579 XXYZ= 0.0000 YYXZ= -0.0954 ZZXY= 0.0000 N-N= 1.026586709200D+03 E-N=-3.441951807514D+03 KE= 5.011090992073D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5253. 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 0.000792373 -0.002925657 -0.001478203 2 6 -0.049185733 0.181598086 -0.000072885 3 8 0.047565326 -0.175615362 0.000132985 4 6 -0.180394746 -0.047452100 -0.000037100 5 8 0.174769709 0.047785886 -0.000001601 6 6 0.179684319 0.050075108 -0.000037101 7 8 -0.174996613 -0.046948133 -0.000001603 8 6 0.048155284 -0.177793558 0.000037654 9 8 -0.047044413 0.173692102 -0.000010204 10 15 -0.000423756 0.001564373 0.157459713 11 17 0.134105844 -0.036998751 0.074127405 12 17 -0.097102372 -0.099621324 0.074127434 13 17 0.133069677 -0.036391896 -0.074108343 14 17 -0.035708991 0.131840715 -0.078317516 15 17 -0.096514052 -0.098574494 -0.074108314 16 17 -0.046760058 0.172642304 0.094331723 17 15 0.009988201 -0.036877298 -0.172044044 ------------------------------------------------------------------- Cartesian Forces: Max 0.181598086 RMS 0.098054353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.200076653 RMS 0.063912863 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 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.04734 0.04734 0.04838 0.04838 0.06422 Eigenvalues --- 0.06422 0.10138 0.14149 0.14149 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 --- 0.30384 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.36987 0.61931 0.61931 0.61931 0.61931 RFO step: Lambda=-4.09984203D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05788065 RMS(Int)= 0.00052759 Iteration 2 RMS(Cart)= 0.00087049 RMS(Int)= 0.00019057 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00019057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.00620 0.00000 0.00454 0.00454 3.89738 R2 3.89284 0.00534 0.00000 0.00391 0.00391 3.89675 R3 3.89284 0.00534 0.00000 0.00391 0.00391 3.89675 R4 3.89284 0.00425 0.00000 0.00311 0.00311 3.89595 R5 4.42196 0.06907 0.00000 0.05183 0.05183 4.47379 R6 4.42196 0.07054 0.00000 0.05293 0.05293 4.47489 R7 2.49444 -0.18194 0.00000 -0.07314 -0.07314 2.42130 R8 2.49444 -0.18118 0.00000 -0.07283 -0.07283 2.42160 R9 2.49444 -0.18118 0.00000 -0.07283 -0.07283 2.42160 R10 2.49444 -0.17995 0.00000 -0.07234 -0.07234 2.42210 R11 3.85504 0.15476 0.00000 0.08971 0.08971 3.94475 R12 3.85504 0.15489 0.00000 0.08978 0.08978 3.94482 R13 3.85504 0.15476 0.00000 0.08971 0.08971 3.94475 R14 3.85504 0.15586 0.00000 0.09034 0.09034 3.94539 R15 3.85504 0.15586 0.00000 0.09034 0.09034 3.94539 R16 3.74166 0.20008 0.00000 0.10615 0.10615 3.84781 A1 1.57080 -0.00101 0.00000 -0.00088 -0.00088 1.56992 A2 1.57080 -0.00101 0.00000 -0.00088 -0.00088 1.56992 A3 1.57080 0.01048 0.00000 0.00699 0.00688 1.57768 A4 1.57080 0.00990 0.00000 0.00663 0.00652 1.57732 A5 1.57080 0.00101 0.00000 0.00088 0.00088 1.57168 A6 1.57080 -0.00008 0.00000 -0.00005 -0.00004 1.57075 A7 1.57080 0.00008 0.00000 0.00005 0.00005 1.57085 A8 1.57080 0.00101 0.00000 0.00088 0.00088 1.57168 A9 1.57080 -0.00008 0.00000 -0.00005 -0.00004 1.57075 A10 1.57080 0.00008 0.00000 0.00005 0.00005 1.57085 A11 1.57080 -0.01016 0.00000 -0.00679 -0.00668 1.56412 A12 1.57080 -0.01023 0.00000 -0.00683 -0.00673 1.56407 A13 1.91063 0.04433 0.00000 0.02768 0.02725 1.93788 A14 1.91063 0.05798 0.00000 0.03657 0.03599 1.94662 A15 1.91063 0.04433 0.00000 0.02768 0.02725 1.93788 A16 1.91063 -0.05114 0.00000 -0.03185 -0.03239 1.87824 A17 1.91063 -0.04436 0.00000 -0.02825 -0.02852 1.88212 A18 1.91063 -0.05114 0.00000 -0.03185 -0.03239 1.87824 A19 1.91063 0.04335 0.00000 0.02705 0.02663 1.93726 A20 1.91063 0.04335 0.00000 0.02705 0.02663 1.93726 A21 1.91063 0.05880 0.00000 0.03712 0.03654 1.94717 A22 1.91063 -0.04373 0.00000 -0.02792 -0.02817 1.88246 A23 1.91063 -0.05089 0.00000 -0.03165 -0.03220 1.87844 A24 1.91063 -0.05089 0.00000 -0.03165 -0.03220 1.87844 A25 3.14159 0.00033 0.00000 0.00032 0.00032 3.14191 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 -0.00003 0.00000 -0.00003 -0.00003 3.14157 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00081 0.00000 0.00077 0.00077 3.14236 A31 3.14159 -0.00081 0.00000 -0.00077 -0.00077 3.14082 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.09440 0.00002 0.00000 0.00034 0.00032 2.09471 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09439 -0.00002 0.00000 -0.00034 -0.00032 -2.09471 D4 -2.61799 -0.00099 0.00000 -0.00054 -0.00056 -2.61856 D5 1.57080 -0.00101 0.00000 -0.00088 -0.00088 1.56992 D6 -0.52360 -0.00102 0.00000 -0.00122 -0.00120 -0.52479 D7 0.52360 0.00102 0.00000 0.00122 0.00120 0.52479 D8 -1.57080 0.00101 0.00000 0.00088 0.00088 -1.56992 D9 2.61799 0.00099 0.00000 0.00054 0.00056 2.61856 D10 -1.04720 0.00002 0.00000 0.00034 0.00032 -1.04688 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04720 -0.00002 0.00000 -0.00034 -0.00032 1.04688 D13 0.00000 -0.00021 0.00000 -0.00019 -0.00019 -0.00019 D14 -2.09440 0.00649 0.00000 0.00505 0.00526 -2.08913 D15 2.09439 0.00314 0.00000 0.00243 0.00254 2.09693 D16 -2.09440 -0.00335 0.00000 -0.00262 -0.00273 -2.09712 D17 2.09439 0.00335 0.00000 0.00262 0.00273 2.09712 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09439 -0.00649 0.00000 -0.00505 -0.00526 2.08913 D20 0.00000 0.00021 0.00000 0.00019 0.00019 0.00019 D21 -2.09439 -0.00314 0.00000 -0.00243 -0.00254 -2.09693 D22 -2.09440 -0.00023 0.00000 -0.00053 -0.00051 -2.09491 D23 2.09439 0.00023 0.00000 0.00053 0.00051 2.09491 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.61799 0.00078 0.00000 0.00034 0.00037 2.61836 D26 0.52360 0.00124 0.00000 0.00141 0.00139 0.52499 D27 -1.57080 0.00101 0.00000 0.00088 0.00088 -1.56992 D28 -0.52360 -0.00124 0.00000 -0.00141 -0.00139 -0.52499 D29 -2.61799 -0.00078 0.00000 -0.00034 -0.00037 -2.61836 D30 1.57080 -0.00101 0.00000 -0.00088 -0.00088 1.56992 D31 1.04720 -0.00023 0.00000 -0.00053 -0.00051 1.04668 D32 -1.04720 0.00023 0.00000 0.00053 0.00051 -1.04669 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.200077 0.002500 NO RMS Force 0.063913 0.001667 NO Maximum Displacement 0.244121 0.010000 NO RMS Displacement 0.058464 0.006667 NO Predicted change in Energy=-1.530022D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.887471 0.284137 -0.000171 2 6 0 0.348297 2.274815 0.000552 3 8 0 0.013327 3.511551 0.001406 4 6 0 -1.103360 -0.253200 -0.000271 5 8 0 -2.340740 -0.586407 -0.000342 6 6 0 2.877353 0.824974 -0.000271 7 8 0 4.113755 1.161789 -0.000342 8 6 0 1.426447 -1.705812 -0.000476 9 8 0 1.761527 -2.942957 -0.000699 10 15 0 0.891513 0.269210 -2.367546 11 17 0 2.776928 -0.236873 3.109151 12 17 0 -0.480774 -1.119219 3.109152 13 17 0 2.775997 -0.235281 -3.110345 14 17 0 0.385185 2.138618 -3.146417 15 17 0 -0.480773 -1.117375 -3.110345 16 17 0 0.398026 2.091208 3.129183 17 15 0 0.891726 0.268426 2.367781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062403 0.000000 3 O 3.343700 1.281297 0.000000 4 C 2.062071 2.915162 3.926875 0.000000 5 O 3.343529 3.926513 4.725981 1.281458 0.000000 6 C 2.062071 2.915162 3.926875 4.124141 5.405598 7 O 3.343529 3.926513 4.725981 5.405598 6.687055 8 C 2.061648 4.124051 5.405348 2.917191 3.929982 9 O 3.343368 5.405771 6.687068 3.929678 4.730953 10 P 2.367425 3.150464 4.110464 3.139494 4.096730 11 Cl 3.675512 4.676560 5.598772 4.972465 5.998470 12 Cl 3.675512 4.676560 5.598772 3.287265 3.662283 13 Cl 3.675528 4.676750 5.599472 4.972151 5.998032 14 Cl 3.686496 3.150131 3.454275 4.223126 4.975361 15 Cl 3.675528 4.676749 5.599472 3.287396 3.662447 16 Cl 3.646631 3.134408 3.456639 4.188543 4.946149 17 P 2.368008 3.150346 4.109643 3.140085 4.097265 6 7 8 9 10 6 C 0.000000 7 O 1.281458 0.000000 8 C 2.917191 3.929982 0.000000 9 O 3.929678 4.730953 1.281721 0.000000 10 P 3.139494 4.096730 3.128879 4.083737 0.000000 11 Cl 3.287265 3.662282 3.694775 4.245598 5.814217 12 Cl 4.972465 5.998471 3.694776 4.245599 5.814218 13 Cl 3.287396 3.662447 3.695271 4.246240 2.087472 14 Cl 4.223126 4.975361 5.075511 6.132884 2.087509 15 Cl 4.972151 5.998032 3.695271 4.246240 2.087472 16 Cl 4.188543 4.946149 5.026905 6.082607 5.811818 17 P 3.140085 4.097265 3.129246 4.084022 4.735327 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.375079 0.000000 13 Cl 6.219496 7.076018 0.000000 14 Cl 7.106020 7.106020 3.369373 0.000000 15 Cl 7.076018 6.219497 3.374112 3.369373 0.000000 16 Cl 3.328593 3.328593 7.070997 6.275792 7.070997 17 P 2.087808 2.087808 5.814985 5.844705 5.814985 16 17 16 Cl 0.000000 17 P 2.036174 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 0.001236 0.000000 0.015764 2 6 0 -0.007195 -0.000012 2.078150 3 8 0 -0.012028 -0.000019 3.359438 4 6 0 0.001129 -2.062071 0.017565 5 8 0 0.001049 -3.343527 0.019427 6 6 0 0.001129 2.062070 0.017588 7 8 0 0.001049 3.343527 0.019464 8 6 0 0.010083 0.000011 -2.045865 9 8 0 0.015549 0.000019 -3.327573 10 15 0 -2.366046 0.000000 -0.010208 11 17 0 3.114953 1.687545 -0.967266 12 17 0 3.114954 -1.687534 -0.967284 13 17 0 -3.104490 1.687062 -0.993093 14 17 0 -3.153507 -0.000011 1.923079 15 17 0 -3.104489 -1.687051 -0.993112 16 17 0 3.122249 -0.000011 1.901817 17 15 0 2.369237 0.000000 0.009998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2959186 0.1560534 0.1556710 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 1019.0462531734 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 17 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= 5215. 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) = -617.237954330 A.U. after 13 cycles Convg = 0.6085D-08 -V/T = 2.2326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5215. 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 0.000543189 -0.002005612 -0.000809329 2 6 -0.039121673 0.144440687 0.000135063 3 8 0.037260607 -0.137569437 -0.000072926 4 6 -0.143727306 -0.037972693 -0.000052115 5 8 0.136881111 0.037233487 0.000007780 6 6 0.143244963 0.039753580 -0.000052116 7 8 -0.136961512 -0.036936640 0.000007781 8 6 0.038459122 -0.141994471 0.000008412 9 8 -0.036844275 0.136032295 0.000018942 10 15 -0.000861551 0.003180818 0.137483443 11 17 0.104734164 -0.029424009 0.060557439 12 17 -0.075568335 -0.078258812 0.060557458 13 17 0.103942001 -0.028911628 -0.060548514 14 17 -0.027746305 0.102441779 -0.064898257 15 17 -0.075143001 -0.077416685 -0.060548493 16 17 -0.035444131 0.130862890 0.077564406 17 15 0.006352931 -0.023455551 -0.149358974 ------------------------------------------------------------------- Cartesian Forces: Max 0.149358974 RMS 0.078210587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.154745760 RMS 0.049777787 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= -1.51D-01 DEPred=-1.53D-01 R= 9.84D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0040D-01 Trust test= 9.84D-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)= 0.11416102 RMS(Int)= 0.00190523 Iteration 2 RMS(Cart)= 0.00325508 RMS(Int)= 0.00097881 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00097879 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89738 0.00712 0.00908 0.00000 0.00908 3.90646 R2 3.89675 0.00680 0.00783 0.00000 0.00783 3.90458 R3 3.89675 0.00680 0.00783 0.00000 0.00783 3.90458 R4 3.89595 0.00618 0.00623 0.00000 0.00623 3.90218 R5 4.47379 0.04852 0.10365 0.00000 0.10365 4.57744 R6 4.47489 0.04932 0.10585 0.00000 0.10585 4.58074 R7 2.42130 -0.14253 -0.14628 0.00000 -0.14628 2.27502 R8 2.42160 -0.14185 -0.14567 0.00000 -0.14567 2.27594 R9 2.42160 -0.14185 -0.14567 0.00000 -0.14567 2.27594 R10 2.42210 -0.14093 -0.14468 0.00000 -0.14468 2.27743 R11 3.94475 0.12237 0.17942 0.00000 0.17942 4.12417 R12 3.94482 0.12268 0.17956 0.00000 0.17956 4.12438 R13 3.94475 0.12237 0.17942 0.00000 0.17942 4.12417 R14 3.94539 0.12320 0.18069 0.00000 0.18069 4.12608 R15 3.94539 0.12320 0.18069 0.00000 0.18069 4.12608 R16 3.84781 0.15475 0.21231 0.00000 0.21231 4.06012 A1 1.56992 -0.00063 -0.00176 0.00000 -0.00176 1.56816 A2 1.56992 -0.00063 -0.00176 0.00000 -0.00176 1.56816 A3 1.57768 0.00491 0.01377 0.00000 0.01313 1.59081 A4 1.57732 0.00461 0.01305 0.00000 0.01241 1.58973 A5 1.57168 0.00063 0.00176 0.00000 0.00176 1.57343 A6 1.57075 -0.00008 -0.00009 0.00000 -0.00005 1.57070 A7 1.57085 0.00009 0.00011 0.00000 0.00014 1.57099 A8 1.57168 0.00063 0.00176 0.00000 0.00176 1.57343 A9 1.57075 -0.00008 -0.00009 0.00000 -0.00005 1.57070 A10 1.57085 0.00009 0.00011 0.00000 0.00014 1.57099 A11 1.56412 -0.00471 -0.01336 0.00000 -0.01272 1.55139 A12 1.56407 -0.00480 -0.01345 0.00000 -0.01282 1.55125 A13 1.93788 0.03272 0.05449 0.00000 0.05215 1.99003 A14 1.94662 0.04026 0.07198 0.00000 0.06889 2.01552 A15 1.93788 0.03272 0.05449 0.00000 0.05215 1.99003 A16 1.87824 -0.03872 -0.06478 0.00000 -0.06744 1.81080 A17 1.88212 -0.03477 -0.05704 0.00000 -0.05830 1.82382 A18 1.87824 -0.03872 -0.06478 0.00000 -0.06744 1.81080 A19 1.93726 0.03217 0.05325 0.00000 0.05097 1.98823 A20 1.93726 0.03217 0.05325 0.00000 0.05097 1.98823 A21 1.94717 0.04083 0.07308 0.00000 0.06998 2.01716 A22 1.88246 -0.03440 -0.05635 0.00000 -0.05749 1.82497 A23 1.87844 -0.03859 -0.06439 0.00000 -0.06706 1.81137 A24 1.87844 -0.03859 -0.06439 0.00000 -0.06706 1.81137 A25 3.14191 0.00006 0.00063 0.00000 0.00063 3.14254 A26 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 A27 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 A28 3.14157 -0.00002 -0.00005 0.00000 -0.00005 3.14151 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14236 0.00066 0.00154 0.00000 0.00154 3.14390 A31 3.14082 -0.00066 -0.00154 0.00000 -0.00154 3.13929 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.09471 0.00015 0.00063 0.00000 0.00046 2.09517 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09471 -0.00015 -0.00063 0.00000 -0.00046 -2.09517 D4 -2.61856 -0.00048 -0.00113 0.00000 -0.00130 -2.61986 D5 1.56992 -0.00063 -0.00176 0.00000 -0.00176 1.56816 D6 -0.52479 -0.00078 -0.00239 0.00000 -0.00222 -0.52701 D7 0.52479 0.00078 0.00239 0.00000 0.00222 0.52701 D8 -1.56992 0.00063 0.00176 0.00000 0.00176 -1.56816 D9 2.61856 0.00048 0.00113 0.00000 0.00130 2.61986 D10 -1.04688 0.00015 0.00063 0.00000 0.00046 -1.04642 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04688 -0.00015 -0.00063 0.00000 -0.00046 1.04642 D13 -0.00019 -0.00016 -0.00038 0.00000 -0.00038 -0.00057 D14 -2.08913 0.00403 0.01052 0.00000 0.01166 -2.07747 D15 2.09693 0.00194 0.00507 0.00000 0.00564 2.10257 D16 -2.09712 -0.00209 -0.00545 0.00000 -0.00602 -2.10314 D17 2.09712 0.00209 0.00545 0.00000 0.00602 2.10314 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08913 -0.00403 -0.01052 0.00000 -0.01166 2.07747 D20 0.00019 0.00016 0.00038 0.00000 0.00038 0.00057 D21 -2.09693 -0.00194 -0.00507 0.00000 -0.00564 -2.10257 D22 -2.09491 -0.00032 -0.00102 0.00000 -0.00088 -2.09579 D23 2.09491 0.00032 0.00102 0.00000 0.00088 2.09579 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.61836 0.00031 0.00073 0.00000 0.00088 2.61924 D26 0.52499 0.00095 0.00278 0.00000 0.00263 0.52762 D27 -1.56992 0.00063 0.00176 0.00000 0.00176 -1.56816 D28 -0.52499 -0.00095 -0.00278 0.00000 -0.00263 -0.52762 D29 -2.61836 -0.00031 -0.00073 0.00000 -0.00088 -2.61924 D30 1.56992 -0.00063 -0.00176 0.00000 -0.00176 1.56816 D31 1.04668 -0.00032 -0.00102 0.00000 -0.00088 1.04581 D32 -1.04669 0.00032 0.00102 0.00000 0.00088 -1.04581 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.154746 0.002500 NO RMS Force 0.049778 0.001667 NO Maximum Displacement 0.490583 0.010000 NO RMS Displacement 0.116656 0.006667 NO Predicted change in Energy=-1.878634D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.882461 0.302634 -0.000639 2 6 0 0.342030 2.297951 0.001376 3 8 0 0.027298 3.459970 0.003690 4 6 0 -1.113314 -0.232274 -0.000937 5 8 0 -2.277174 -0.542025 -0.001163 6 6 0 2.875385 0.848063 -0.000937 7 8 0 4.036480 1.168025 -0.001163 8 6 0 1.422299 -1.690495 -0.001395 9 8 0 1.737364 -2.853744 -0.001932 10 15 0 0.894516 0.258124 -2.422475 11 17 0 2.828236 -0.274814 3.288013 12 17 0 -0.505921 -1.177868 3.288013 13 17 0 2.825375 -0.270246 -3.291696 14 17 0 0.384205 2.142239 -3.398751 15 17 0 -0.505756 -1.172481 -3.291696 16 17 0 0.393347 2.108485 3.388788 17 15 0 0.895076 0.256058 2.422904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.067210 0.000000 3 O 3.271100 1.203890 0.000000 4 C 2.066214 2.918915 3.864412 0.000000 5 O 3.270587 3.863379 4.618071 1.204374 0.000000 6 C 2.066214 2.918915 3.864412 4.132414 5.336779 7 O 3.270587 3.863379 4.618071 5.336779 6.541139 8 C 2.064943 4.132153 5.336042 2.925020 3.873639 9 O 3.270104 5.337314 6.541203 3.872786 4.632554 10 P 2.422275 3.215772 4.109765 3.183664 4.069719 11 Cl 3.864547 4.858222 5.707946 5.133694 6.079086 12 Cl 3.864547 4.858222 5.707945 3.475668 3.789501 13 Cl 3.864474 4.858699 5.709932 5.132622 6.077621 14 Cl 3.896097 3.403952 3.666116 4.407495 5.082501 15 Cl 3.864474 4.858699 5.709932 3.475947 3.789855 16 Cl 3.871504 3.393095 3.663249 4.386275 5.064450 17 P 2.424024 3.215430 4.107395 3.185452 4.071389 6 7 8 9 10 6 C 0.000000 7 O 1.204374 0.000000 8 C 2.925020 3.873639 0.000000 9 O 3.872786 4.632554 1.205162 0.000000 10 P 3.183664 4.069719 3.152348 4.031519 0.000000 11 Cl 3.475668 3.789501 3.847209 4.320256 6.052518 12 Cl 5.133695 6.079087 3.847210 4.320257 6.052518 13 Cl 3.475947 3.789855 3.848612 4.322127 2.182415 14 Cl 4.407495 5.082501 5.225851 6.191064 2.182526 15 Cl 5.132622 6.077621 3.848611 4.322127 2.182415 16 Cl 4.386275 5.064450 5.194645 6.158496 6.119297 17 P 3.185452 4.071389 3.153452 4.032387 4.845380 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.454288 0.000000 13 Cl 6.579711 7.430604 0.000000 14 Cl 7.518527 7.518527 3.433782 0.000000 15 Cl 7.430604 6.579711 3.451154 3.433782 0.000000 16 Cl 3.408659 3.408658 7.496799 6.787629 7.496798 17 P 2.183425 2.183425 6.054726 6.140875 6.054726 16 17 16 Cl 0.000000 17 P 2.148523 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 0.000677 0.000000 0.040294 2 6 0 -0.003606 -0.000008 2.107500 3 8 0 -0.004959 -0.000013 3.311389 4 6 0 0.000362 -2.066207 0.045736 5 8 0 0.000120 -3.270570 0.051019 6 6 0 0.000362 2.066207 0.045752 7 8 0 0.000120 3.270569 0.051045 8 6 0 0.006212 0.000008 -2.024641 9 8 0 0.009347 0.000013 -3.229799 10 15 0 -2.421008 0.000000 -0.013197 11 17 0 3.292561 1.727148 -1.015726 12 17 0 3.292562 -1.727140 -1.015738 13 17 0 -3.287133 1.725581 -1.030613 14 17 0 -3.403226 -0.000008 1.935820 15 17 0 -3.287133 -1.725573 -1.030626 16 17 0 3.384389 -0.000007 1.921528 17 15 0 2.424356 0.000000 -0.000577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950008 0.1429784 0.1425794 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 1005.9779884234 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= 5177. 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) = -617.426376776 A.U. after 14 cycles Convg = 0.5876D-08 -V/T = 2.2340 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 680 LenP2D= 5177. 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 0.000415748 -0.001535031 -0.000085197 2 6 -0.007938515 0.029309713 0.000163189 3 8 0.005449758 -0.020120989 -0.000101271 4 6 -0.029711279 -0.008022313 -0.000033238 5 8 0.020365174 0.005657825 0.000003154 6 6 0.029698685 0.008068836 -0.000033237 7 8 -0.020436801 -0.005393368 0.000003154 8 6 0.008187194 -0.030227855 0.000011893 9 8 -0.005650051 0.020860490 0.000010339 10 15 -0.001314347 0.004852670 0.094698327 11 17 0.059150799 -0.017459510 0.036647876 12 17 -0.042254015 -0.044924941 0.036647881 13 17 0.058869476 -0.017152520 -0.036712753 14 17 -0.015566268 0.057472015 -0.040575448 15 17 -0.042166058 -0.044517936 -0.036712746 16 17 -0.018920860 0.069857507 0.047400861 17 15 0.001821363 -0.006724593 -0.101332784 ------------------------------------------------------------------- Cartesian Forces: Max 0.101332784 RMS 0.033749382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.085957655 RMS 0.022050550 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. Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.03697 0.03816 0.03912 0.04013 0.06421 Eigenvalues --- 0.06427 0.10133 0.14149 0.14548 0.15411 Eigenvalues --- 0.15471 0.15471 0.15471 0.19537 0.20341 Eigenvalues --- 0.24970 0.24972 0.24985 0.24991 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25485 Eigenvalues --- 0.27591 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.35972 0.61931 0.61931 0.61931 0.76442 RFO step: Lambda=-4.68945486D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.70425. Iteration 1 RMS(Cart)= 0.10193149 RMS(Int)= 0.00960213 Iteration 2 RMS(Cart)= 0.01015535 RMS(Int)= 0.00081355 Iteration 3 RMS(Cart)= 0.00001869 RMS(Int)= 0.00081352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00081352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90646 0.00952 0.00640 0.05517 0.06157 3.96803 R2 3.90458 0.00964 0.00551 0.05726 0.06277 3.96735 R3 3.90458 0.00964 0.00551 0.05726 0.06277 3.96735 R4 3.90218 0.00970 0.00439 0.05993 0.06432 3.96649 R5 4.57744 0.01929 0.07300 -0.00526 0.06774 4.64518 R6 4.58074 0.01934 0.07455 -0.00769 0.06686 4.64760 R7 2.27502 -0.02085 -0.10302 0.08594 -0.01708 2.25794 R8 2.27594 -0.02114 -0.10259 0.08455 -0.01804 2.25790 R9 2.27594 -0.02114 -0.10259 0.08455 -0.01804 2.25790 R10 2.27743 -0.02161 -0.10189 0.08246 -0.01943 2.25799 R11 4.12417 0.07086 0.12635 0.10632 0.23267 4.35684 R12 4.12438 0.07140 0.12645 0.10832 0.23477 4.35915 R13 4.12417 0.07086 0.12635 0.10632 0.23267 4.35684 R14 4.12608 0.07114 0.12725 0.10607 0.23332 4.35940 R15 4.12608 0.07114 0.12725 0.10607 0.23332 4.35940 R16 4.06012 0.08596 0.14952 0.10064 0.25016 4.31028 A1 1.56816 -0.00013 -0.00124 0.00202 0.00078 1.56894 A2 1.56816 -0.00013 -0.00124 0.00202 0.00078 1.56894 A3 1.59081 -0.00090 0.00925 -0.01806 -0.00882 1.58199 A4 1.58973 -0.00097 0.00874 -0.01779 -0.00907 1.58066 A5 1.57343 0.00013 0.00124 -0.00202 -0.00078 1.57265 A6 1.57070 -0.00006 -0.00004 -0.00021 -0.00023 1.57047 A7 1.57099 0.00006 0.00010 0.00004 0.00016 1.57116 A8 1.57343 0.00013 0.00124 -0.00202 -0.00078 1.57265 A9 1.57070 -0.00006 -0.00004 -0.00021 -0.00023 1.57047 A10 1.57099 0.00006 0.00010 0.00004 0.00016 1.57116 A11 1.55139 0.00098 -0.00896 0.01810 0.00915 1.56055 A12 1.55125 0.00089 -0.00903 0.01775 0.00873 1.55999 A13 1.99003 0.01588 0.03673 0.01926 0.05381 2.04384 A14 2.01552 0.01747 0.04852 0.01277 0.05870 2.07422 A15 1.99003 0.01588 0.03673 0.01926 0.05381 2.04384 A16 1.81080 -0.01924 -0.04749 -0.01669 -0.06625 1.74455 A17 1.82382 -0.01897 -0.04106 -0.02658 -0.06904 1.75477 A18 1.81080 -0.01924 -0.04749 -0.01669 -0.06625 1.74455 A19 1.98823 0.01581 0.03590 0.02000 0.05374 2.04197 A20 1.98823 0.01581 0.03590 0.02000 0.05374 2.04197 A21 2.01716 0.01755 0.04929 0.01199 0.05867 2.07582 A22 1.82497 -0.01894 -0.04049 -0.02754 -0.06937 1.75559 A23 1.81137 -0.01919 -0.04723 -0.01659 -0.06591 1.74546 A24 1.81137 -0.01919 -0.04723 -0.01659 -0.06591 1.74546 A25 3.14254 -0.00014 0.00045 -0.00373 -0.00329 3.13925 A26 3.14158 0.00001 -0.00001 0.00012 0.00012 3.14170 A27 3.14158 0.00001 -0.00001 0.00012 0.00012 3.14170 A28 3.14151 0.00000 -0.00004 0.00017 0.00013 3.14164 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14390 0.00040 0.00108 0.00271 0.00379 3.14769 A31 3.13929 -0.00040 -0.00108 -0.00271 -0.00379 3.13549 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.09517 0.00046 0.00032 0.00295 0.00337 2.09854 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09517 -0.00046 -0.00032 -0.00295 -0.00337 -2.09854 D4 -2.61986 0.00033 -0.00092 0.00497 0.00415 -2.61571 D5 1.56816 -0.00013 -0.00124 0.00202 0.00078 1.56894 D6 -0.52701 -0.00059 -0.00156 -0.00093 -0.00259 -0.52961 D7 0.52701 0.00059 0.00156 0.00093 0.00259 0.52961 D8 -1.56816 0.00013 0.00124 -0.00202 -0.00078 -1.56894 D9 2.61986 -0.00033 0.00092 -0.00497 -0.00415 2.61571 D10 -1.04642 0.00046 0.00032 0.00295 0.00337 -1.04305 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04642 -0.00046 -0.00032 -0.00295 -0.00337 1.04305 D13 -0.00057 -0.00008 -0.00027 -0.00019 -0.00045 -0.00102 D14 -2.07747 0.00094 0.00821 -0.00659 0.00164 -2.07583 D15 2.10257 0.00043 0.00397 -0.00339 0.00059 2.10316 D16 -2.10314 -0.00051 -0.00424 0.00320 -0.00105 -2.10419 D17 2.10314 0.00051 0.00424 -0.00320 0.00105 2.10419 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07747 -0.00094 -0.00821 0.00659 -0.00164 2.07583 D20 0.00057 0.00008 0.00027 0.00019 0.00045 0.00102 D21 -2.10257 -0.00043 -0.00397 0.00339 -0.00059 -2.10316 D22 -2.09579 -0.00054 -0.00062 -0.00308 -0.00381 -2.09960 D23 2.09579 0.00054 0.00062 0.00308 0.00381 2.09960 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.61924 -0.00041 0.00062 -0.00510 -0.00459 2.61465 D26 0.52762 0.00067 0.00185 0.00106 0.00303 0.53065 D27 -1.56816 0.00013 0.00124 -0.00202 -0.00078 -1.56894 D28 -0.52762 -0.00067 -0.00185 -0.00106 -0.00303 -0.53065 D29 -2.61924 0.00041 -0.00062 0.00510 0.00459 -2.61465 D30 1.56816 -0.00013 -0.00124 0.00202 0.00078 1.56894 D31 1.04581 -0.00054 -0.00062 -0.00308 -0.00381 1.04200 D32 -1.04581 0.00054 0.00062 0.00308 0.00381 -1.04200 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.085958 0.002500 NO RMS Force 0.022051 0.001667 NO Maximum Displacement 0.391100 0.010000 NO RMS Displacement 0.110614 0.006667 NO Predicted change in Energy=-6.859019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.885068 0.293007 -0.000449 2 6 0 0.336120 2.319771 0.002448 3 8 0 0.023750 3.473068 0.001301 4 6 0 -1.142365 -0.252082 -0.001162 5 8 0 -2.297646 -0.556948 -0.001486 6 6 0 2.910462 0.845624 -0.001162 7 8 0 4.061686 1.165473 -0.001486 8 6 0 1.433804 -1.732973 -0.001373 9 8 0 1.746181 -2.886297 -0.001839 10 15 0 0.891373 0.269730 -2.458452 11 17 0 2.879515 -0.281963 3.494242 12 17 0 -0.546582 -1.209919 3.494242 13 17 0 2.875712 -0.274223 -3.498657 14 17 0 0.366013 2.209403 -3.591067 15 17 0 -0.547204 -1.201318 -3.498657 16 17 0 0.373722 2.180941 3.584756 17 15 0 0.892300 0.266307 2.458801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.099791 0.000000 3 O 3.294641 1.194852 0.000000 4 C 2.099430 2.966539 3.903405 0.000000 5 O 3.294252 3.900289 4.650798 1.194830 0.000000 6 C 2.099430 2.966539 3.903405 4.198852 5.393663 7 O 3.294252 3.900289 4.650798 5.393663 6.588463 8 C 2.098978 4.198768 5.393619 2.971478 3.912385 9 O 3.293857 5.393648 6.588498 3.909321 4.666734 10 P 2.458121 3.250693 4.130924 3.232127 4.109735 11 Cl 4.064637 5.042866 5.869948 5.328627 6.252898 12 Cl 4.064637 5.042866 5.869948 3.672909 3.963927 13 Cl 4.064711 5.043418 5.867332 5.327091 6.250902 14 Cl 4.102991 3.595334 3.823493 4.606683 5.256698 15 Cl 4.064711 5.043418 5.867332 3.672565 3.963517 16 Cl 4.084050 3.585195 3.825340 4.590962 5.243413 17 P 2.459406 3.249572 4.132433 3.234194 4.111754 6 7 8 9 10 6 C 0.000000 7 O 1.194830 0.000000 8 C 2.971478 3.912385 0.000000 9 O 3.909321 4.666734 1.194879 0.000000 10 P 3.232127 4.109735 3.215943 4.089762 0.000000 11 Cl 3.672909 3.963927 4.051523 4.504396 6.300130 12 Cl 5.328627 6.252899 4.051523 4.504397 6.300130 13 Cl 3.672565 3.963517 4.054386 4.508493 2.305540 14 Cl 4.606683 5.256698 5.437684 6.383853 2.306762 15 Cl 5.327091 6.250902 4.054386 4.508493 2.305540 16 Cl 4.590962 5.243413 5.413207 6.358003 6.359328 17 P 3.234194 4.111754 3.216023 4.089349 4.917255 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.549542 0.000000 13 Cl 6.992905 7.841445 0.000000 14 Cl 7.919987 7.919988 3.532071 0.000000 15 Cl 7.841445 6.992905 3.546246 3.532071 0.000000 16 Cl 3.514695 3.514695 7.903324 7.175884 7.903324 17 P 2.306895 2.306895 6.302175 6.376010 6.302175 16 17 16 Cl 0.000000 17 P 2.280903 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 0.000805 0.000000 0.027978 2 6 0 -0.002231 -0.000008 2.127768 3 8 0 -0.006754 -0.000013 3.322611 4 6 0 0.000081 -2.099426 0.031868 5 8 0 -0.000265 -3.294231 0.039624 6 6 0 0.000080 2.099426 0.031884 7 8 0 -0.000266 3.294231 0.039649 8 6 0 0.005811 0.000008 -2.070993 9 8 0 0.008721 0.000013 -3.265869 10 15 0 -2.457120 0.000000 -0.003082 11 17 0 3.498523 1.774775 -1.038519 12 17 0 3.498524 -1.774767 -1.038532 13 17 0 -3.494372 1.773127 -1.049812 14 17 0 -3.595408 -0.000008 2.003271 15 17 0 -3.494372 -1.773119 -1.049825 16 17 0 3.580470 -0.000008 1.994057 17 15 0 2.460124 0.000000 0.007265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2842201 0.1305952 0.1303228 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 980.0771881249 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= 5103. 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) = -617.506613701 A.U. after 13 cycles Convg = 0.8403D-08 -V/T = 2.2357 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5103. 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 -0.000070770 0.000261273 0.000054131 2 6 -0.001516980 0.005600836 -0.000144799 3 8 0.001232143 -0.004549181 0.000067485 4 6 -0.005171390 -0.001616437 0.000009009 5 8 0.004088948 0.001083899 -0.000007513 6 6 0.005280289 0.001214387 0.000009010 7 8 -0.004077044 -0.001127856 -0.000007514 8 6 0.001258980 -0.004648277 -0.000043326 9 8 -0.000950550 0.003509516 0.000013037 10 15 -0.000514371 0.001899092 0.036122202 11 17 0.019871307 -0.006051407 0.013673172 12 17 -0.014101076 -0.015252811 0.013673171 13 17 0.019793261 -0.005893261 -0.013678641 14 17 -0.005200965 0.019202409 -0.014484002 15 17 -0.014113503 -0.015076887 -0.013678637 16 17 -0.006730806 0.024850742 0.017897753 17 15 0.000922527 -0.003406039 -0.039474538 ------------------------------------------------------------------- Cartesian Forces: Max 0.039474538 RMS 0.011814866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031225338 RMS 0.007464896 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= -8.02D-02 DEPred=-6.86D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 6.38D-01 DXNew= 8.4853D-01 1.9142D+00 Trust test= 1.17D+00 RLast= 6.38D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.03184 0.03297 0.03395 0.03498 0.06422 Eigenvalues --- 0.06423 0.10136 0.14149 0.14549 0.15471 Eigenvalues --- 0.15471 0.15471 0.15621 0.18343 0.19071 Eigenvalues --- 0.20287 0.24991 0.24992 0.24997 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25022 Eigenvalues --- 0.25755 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.35639 0.61931 0.61931 0.61933 0.75776 RFO step: Lambda=-5.77982637D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.77187. Iteration 1 RMS(Cart)= 0.08280228 RMS(Int)= 0.00095156 Iteration 2 RMS(Cart)= 0.00212893 RMS(Int)= 0.00053032 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00053032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96803 0.00109 0.04752 -0.01438 0.03314 4.00117 R2 3.96735 0.00118 0.04845 -0.01354 0.03491 4.00226 R3 3.96735 0.00118 0.04845 -0.01354 0.03491 4.00226 R4 3.96649 0.00118 0.04964 -0.01346 0.03618 4.00267 R5 4.64518 0.00572 0.05229 -0.00467 0.04761 4.69279 R6 4.64760 0.00577 0.05161 -0.00460 0.04701 4.69461 R7 2.25794 -0.00471 -0.01318 0.00866 -0.00452 2.25342 R8 2.25790 -0.00423 -0.01392 0.01035 -0.00357 2.25433 R9 2.25790 -0.00423 -0.01392 0.01035 -0.00357 2.25433 R10 2.25799 -0.00364 -0.01500 0.01256 -0.00244 2.25555 R11 4.35684 0.02460 0.17959 0.00547 0.18506 4.54190 R12 4.35915 0.02444 0.18121 0.00354 0.18475 4.54390 R13 4.35684 0.02460 0.17959 0.00547 0.18506 4.54190 R14 4.35940 0.02469 0.18009 0.00546 0.18556 4.54495 R15 4.35940 0.02469 0.18009 0.00546 0.18556 4.54495 R16 4.31028 0.03123 0.19309 0.00735 0.20044 4.51073 A1 1.56894 0.00011 0.00060 0.00516 0.00576 1.57470 A2 1.56894 0.00011 0.00060 0.00516 0.00576 1.57470 A3 1.58199 -0.00021 -0.00681 0.00020 -0.00626 1.57572 A4 1.58066 -0.00005 -0.00700 0.00154 -0.00511 1.57556 A5 1.57265 -0.00011 -0.00060 -0.00516 -0.00576 1.56689 A6 1.57047 -0.00001 -0.00018 0.00004 -0.00010 1.57038 A7 1.57116 0.00000 0.00013 -0.00015 0.00002 1.57118 A8 1.57265 -0.00011 -0.00060 -0.00516 -0.00576 1.56689 A9 1.57047 -0.00001 -0.00018 0.00004 -0.00010 1.57038 A10 1.57116 0.00000 0.00013 -0.00015 0.00002 1.57118 A11 1.56055 0.00008 0.00707 -0.00131 0.00541 1.56595 A12 1.55999 0.00018 0.00674 -0.00043 0.00597 1.56596 A13 2.04384 0.00488 0.04153 -0.00142 0.03874 2.08258 A14 2.07422 0.00488 0.04531 -0.00211 0.04157 2.11579 A15 2.04384 0.00488 0.04153 -0.00142 0.03874 2.08258 A16 1.74455 -0.00604 -0.05114 0.00459 -0.04780 1.69675 A17 1.75477 -0.00628 -0.05329 -0.00309 -0.05723 1.69754 A18 1.74455 -0.00604 -0.05114 0.00459 -0.04780 1.69675 A19 2.04197 0.00491 0.04148 -0.00129 0.03883 2.08080 A20 2.04197 0.00491 0.04148 -0.00129 0.03883 2.08080 A21 2.07582 0.00482 0.04528 -0.00220 0.04141 2.11723 A22 1.75559 -0.00635 -0.05355 -0.00458 -0.05891 1.69668 A23 1.74546 -0.00600 -0.05087 0.00519 -0.04696 1.69850 A24 1.74546 -0.00600 -0.05087 0.00519 -0.04696 1.69850 A25 3.13925 0.00014 -0.00254 0.00681 0.00427 3.14352 A26 3.14170 -0.00002 0.00009 -0.00121 -0.00112 3.14057 A27 3.14170 -0.00002 0.00009 -0.00121 -0.00112 3.14057 A28 3.14164 0.00003 0.00010 0.00182 0.00192 3.14356 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14769 0.00001 0.00293 -0.00307 -0.00014 3.14755 A31 3.13549 -0.00001 -0.00293 0.00307 0.00014 3.13563 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.09854 0.00020 0.00260 0.00345 0.00630 2.10484 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09854 -0.00020 -0.00260 -0.00345 -0.00630 -2.10484 D4 -2.61571 0.00031 0.00321 0.00861 0.01206 -2.60365 D5 1.56894 0.00011 0.00060 0.00516 0.00576 1.57470 D6 -0.52961 -0.00008 -0.00200 0.00171 -0.00053 -0.53014 D7 0.52961 0.00008 0.00200 -0.00171 0.00053 0.53014 D8 -1.56894 -0.00011 -0.00060 -0.00516 -0.00576 -1.57470 D9 2.61571 -0.00031 -0.00321 -0.00861 -0.01206 2.60364 D10 -1.04305 0.00020 0.00260 0.00345 0.00630 -1.03675 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04305 -0.00020 -0.00260 -0.00345 -0.00630 1.03675 D13 -0.00102 -0.00004 -0.00035 -0.00092 -0.00128 -0.00231 D14 -2.07583 0.00043 0.00127 0.00852 0.00930 -2.06653 D15 2.10316 0.00019 0.00046 0.00380 0.00401 2.10717 D16 -2.10419 -0.00023 -0.00081 -0.00472 -0.00529 -2.10948 D17 2.10419 0.00023 0.00081 0.00472 0.00529 2.10948 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07583 -0.00043 -0.00127 -0.00852 -0.00930 2.06653 D20 0.00102 0.00004 0.00035 0.00092 0.00128 0.00231 D21 -2.10316 -0.00019 -0.00046 -0.00380 -0.00401 -2.10717 D22 -2.09960 -0.00023 -0.00294 -0.00437 -0.00757 -2.10716 D23 2.09960 0.00023 0.00294 0.00438 0.00757 2.10716 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.61465 -0.00035 -0.00354 -0.00953 -0.01333 2.60132 D26 0.53065 0.00012 0.00234 -0.00078 0.00181 0.53246 D27 -1.56894 -0.00011 -0.00060 -0.00516 -0.00576 -1.57470 D28 -0.53065 -0.00012 -0.00234 0.00078 -0.00181 -0.53246 D29 -2.61465 0.00035 0.00354 0.00953 0.01333 -2.60132 D30 1.56894 0.00011 0.00060 0.00516 0.00576 1.57470 D31 1.04200 -0.00023 -0.00294 -0.00437 -0.00757 1.03443 D32 -1.04200 0.00023 0.00294 0.00438 0.00757 -1.03443 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.031225 0.002500 NO RMS Force 0.007465 0.001667 NO Maximum Displacement 0.298359 0.010000 NO RMS Displacement 0.084170 0.006667 NO Predicted change in Energy=-8.115083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.885344 0.291990 -0.000572 2 6 0 0.331811 2.335684 0.001176 3 8 0 0.020068 3.486668 0.004460 4 6 0 -1.156727 -0.269670 -0.001421 5 8 0 -2.308374 -0.580814 -0.003128 6 6 0 2.931738 0.837687 -0.001421 7 8 0 4.082991 1.150282 -0.003128 8 6 0 1.439084 -1.752471 -0.002150 9 8 0 1.751123 -2.904546 -0.000691 10 15 0 0.888005 0.282162 -2.483868 11 17 0 2.912608 -0.291358 3.651781 12 17 0 -0.570409 -1.234733 3.651781 13 17 0 2.909123 -0.280502 -3.656542 14 17 0 0.351797 2.261887 -3.738826 15 17 0 -0.572879 -1.223602 -3.656542 16 17 0 0.357633 2.240342 3.735422 17 15 0 0.888971 0.278597 2.483670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.117331 0.000000 3 O 3.309788 1.192459 0.000000 4 C 2.117904 3.000604 3.936364 0.000000 5 O 3.310834 3.934025 4.686801 1.192939 0.000000 6 C 2.117904 3.000604 3.936364 4.235775 5.428713 7 O 3.310834 3.934025 4.686801 5.428713 6.621650 8 C 2.118124 4.235454 5.427911 2.989470 3.926349 9 O 3.311709 5.429039 6.621495 3.924050 4.677526 10 P 2.483316 3.271353 4.148970 3.263126 4.137105 11 Cl 4.217793 5.185439 5.995267 5.468624 6.379718 12 Cl 4.217793 5.185440 5.995268 3.823742 4.099572 13 Cl 4.217765 5.183230 5.995094 5.467281 6.376511 14 Cl 4.259074 3.740784 3.952509 4.759477 5.395637 15 Cl 4.217765 5.183231 5.995095 3.822404 4.095431 16 Cl 4.246434 3.735552 3.948082 4.749468 5.389180 17 P 2.484281 3.271821 4.146467 3.265143 4.140745 6 7 8 9 10 6 C 0.000000 7 O 1.192939 0.000000 8 C 2.989470 3.926349 0.000000 9 O 3.924050 4.677526 1.193587 0.000000 10 P 3.263126 4.137105 3.256123 4.131131 0.000000 11 Cl 3.823741 4.099571 4.202063 4.638788 6.486457 12 Cl 5.468624 6.379717 4.202062 4.638787 6.486457 13 Cl 3.822403 4.095430 4.205031 4.646700 2.403471 14 Cl 4.759479 5.395639 5.591065 6.528691 2.404528 15 Cl 5.467281 6.376511 4.205030 4.646698 2.403471 16 Cl 4.749469 5.389182 5.575081 6.509242 6.541813 17 P 3.265143 4.140745 3.256864 4.128893 4.967539 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.608512 0.000000 13 Cl 7.308332 8.150416 0.000000 14 Cl 8.227873 8.227873 3.606998 0.000000 15 Cl 8.150416 7.308332 3.607461 3.606998 0.000000 16 Cl 3.597833 3.597833 8.216197 7.474281 8.216196 17 P 2.405086 2.405086 6.488129 6.552973 6.488129 16 17 16 Cl 0.000000 17 P 2.386974 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 0.000628 0.000000 0.024046 2 6 0 -0.002811 -0.000013 2.141374 3 8 0 -0.002449 -0.000021 3.333833 4 6 0 -0.000201 -2.117888 0.015762 5 8 0 -0.001910 -3.310825 0.016503 6 6 0 -0.000201 2.117887 0.015789 7 8 0 -0.001909 3.310825 0.016544 8 6 0 0.004239 0.000013 -2.094074 9 8 0 0.008622 0.000021 -3.287653 10 15 0 -2.482635 0.000000 0.007781 11 17 0 3.655648 1.804263 -1.060039 12 17 0 3.655648 -1.804249 -1.060063 13 17 0 -3.652681 1.803738 -1.066554 14 17 0 -3.742615 -0.000014 2.055756 15 17 0 -3.652681 -1.803723 -1.066579 16 17 0 3.731665 -0.000014 2.051746 17 15 0 2.484897 0.000000 0.016258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769133 0.1221253 0.1220665 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 961.9478527964 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= 5035. 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) = -617.521931100 A.U. after 14 cycles Convg = 0.4428D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5035. 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 0.000026894 -0.000099315 -0.000197436 2 6 0.000402999 -0.001487893 0.000199759 3 8 0.000276347 -0.001020293 -0.000096668 4 6 0.000638411 0.000654320 -0.000047437 5 8 0.001896055 0.000237284 0.000033505 6 6 -0.000881364 0.000242684 -0.000047436 7 8 -0.001756632 -0.000752047 0.000033505 8 6 0.000008486 -0.000031338 0.000206384 9 8 -0.000749604 0.002767595 -0.000087702 10 15 -0.000015683 0.000057905 0.000046169 11 17 0.000359197 -0.000148400 -0.000267348 12 17 -0.000235203 -0.000309393 -0.000267353 13 17 0.000402716 -0.000162997 0.000258408 14 17 -0.000054287 0.000200420 0.000472486 15 17 -0.000265404 -0.000343955 0.000258413 16 17 -0.000719621 0.002656886 0.001101783 17 15 0.000666693 -0.002461463 -0.001599031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767595 RMS 0.000884787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002921368 RMS 0.000913013 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.53D-02 DEPred=-8.12D-03 R= 1.89D+00 SS= 1.41D+00 RLast= 4.98D-01 DXNew= 1.4270D+00 1.4939D+00 Trust test= 1.89D+00 RLast= 4.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02841 0.02946 0.03072 0.03177 0.06420 Eigenvalues --- 0.06422 0.10138 0.13363 0.14149 0.14557 Eigenvalues --- 0.15471 0.15471 0.15471 0.15828 0.17422 Eigenvalues --- 0.18294 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25018 Eigenvalues --- 0.25728 0.30384 0.30384 0.30384 0.30385 Eigenvalues --- 0.35564 0.61931 0.61931 0.61946 0.75612 RFO step: Lambda=-3.08336194D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00745. Iteration 1 RMS(Cart)= 0.00954619 RMS(Int)= 0.00003346 Iteration 2 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00117 -0.00260 -0.00025 -0.01606 -0.01631 3.98486 R2 4.00226 -0.00268 -0.00026 -0.01656 -0.01682 3.98544 R3 4.00226 -0.00268 -0.00026 -0.01656 -0.01682 3.98544 R4 4.00267 -0.00283 -0.00027 -0.01752 -0.01779 3.98488 R5 4.69279 -0.00103 -0.00035 -0.00743 -0.00778 4.68500 R6 4.69461 -0.00103 -0.00035 -0.00743 -0.00778 4.68683 R7 2.25342 -0.00106 0.00003 -0.00139 -0.00135 2.25207 R8 2.25433 -0.00189 0.00003 -0.00273 -0.00270 2.25163 R9 2.25433 -0.00189 0.00003 -0.00273 -0.00270 2.25163 R10 2.25555 -0.00287 0.00002 -0.00430 -0.00428 2.25128 R11 4.54190 0.00025 -0.00138 0.00282 0.00144 4.54335 R12 4.54390 -0.00007 -0.00138 0.00179 0.00041 4.54431 R13 4.54190 0.00025 -0.00138 0.00282 0.00144 4.54335 R14 4.54495 0.00021 -0.00138 0.00268 0.00130 4.54626 R15 4.54495 0.00021 -0.00138 0.00268 0.00130 4.54626 R16 4.51073 0.00292 -0.00149 0.01010 0.00861 4.51933 A1 1.57470 -0.00002 -0.00004 -0.00022 -0.00027 1.57443 A2 1.57470 -0.00002 -0.00004 -0.00022 -0.00027 1.57443 A3 1.57572 0.00049 0.00005 0.00245 0.00250 1.57823 A4 1.57556 0.00028 0.00004 0.00162 0.00166 1.57722 A5 1.56689 0.00002 0.00004 0.00022 0.00027 1.56716 A6 1.57038 0.00000 0.00000 0.00001 0.00001 1.57039 A7 1.57118 -0.00001 0.00000 -0.00003 -0.00003 1.57115 A8 1.56689 0.00002 0.00004 0.00022 0.00027 1.56716 A9 1.57038 0.00000 0.00000 0.00001 0.00001 1.57039 A10 1.57118 -0.00001 0.00000 -0.00003 -0.00003 1.57115 A11 1.56595 -0.00025 -0.00004 -0.00149 -0.00154 1.56441 A12 1.56596 -0.00053 -0.00004 -0.00258 -0.00263 1.56333 A13 2.08258 -0.00068 -0.00029 -0.00249 -0.00278 2.07980 A14 2.11579 -0.00096 -0.00031 -0.00317 -0.00348 2.11231 A15 2.08258 -0.00068 -0.00029 -0.00249 -0.00278 2.07980 A16 1.69675 0.00105 0.00036 0.00396 0.00432 1.70107 A17 1.69754 0.00094 0.00043 0.00273 0.00315 1.70070 A18 1.69675 0.00105 0.00036 0.00396 0.00432 1.70107 A19 2.08080 -0.00065 -0.00029 -0.00236 -0.00265 2.07815 A20 2.08080 -0.00065 -0.00029 -0.00236 -0.00265 2.07815 A21 2.11723 -0.00094 -0.00031 -0.00317 -0.00347 2.11376 A22 1.69668 0.00091 0.00044 0.00264 0.00308 1.69976 A23 1.69850 0.00102 0.00035 0.00383 0.00419 1.70269 A24 1.69850 0.00102 0.00035 0.00383 0.00419 1.70269 A25 3.14352 -0.00021 -0.00003 -0.00757 -0.00760 3.13592 A26 3.14057 0.00007 0.00001 0.00247 0.00248 3.14305 A27 3.14057 0.00007 0.00001 0.00247 0.00248 3.14305 A28 3.14356 -0.00019 -0.00001 -0.00679 -0.00681 3.13675 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14755 -0.00046 0.00000 -0.01630 -0.01630 3.13125 A31 3.13563 0.00046 0.00000 0.01630 0.01630 3.15194 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.10484 -0.00006 -0.00005 0.00033 0.00029 2.10513 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10484 0.00006 0.00005 -0.00034 -0.00029 -2.10513 D4 -2.60365 -0.00008 -0.00009 0.00011 0.00002 -2.60363 D5 1.57470 -0.00002 -0.00004 -0.00023 -0.00027 1.57443 D6 -0.53014 0.00004 0.00000 -0.00056 -0.00056 -0.53070 D7 0.53014 -0.00004 0.00000 0.00056 0.00056 0.53070 D8 -1.57470 0.00002 0.00004 0.00022 0.00027 -1.57443 D9 2.60364 0.00008 0.00009 -0.00011 -0.00002 2.60362 D10 -1.03675 -0.00006 -0.00005 0.00033 0.00029 -1.03646 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.03675 0.00006 0.00005 -0.00034 -0.00029 1.03646 D13 -0.00231 0.00000 0.00001 0.00007 0.00008 -0.00223 D14 -2.06653 0.00025 -0.00007 0.00252 0.00245 -2.06408 D15 2.10717 0.00013 -0.00003 0.00130 0.00126 2.10844 D16 -2.10948 -0.00012 0.00004 -0.00123 -0.00118 -2.11067 D17 2.10948 0.00012 -0.00004 0.00123 0.00118 2.11067 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06653 -0.00025 0.00007 -0.00252 -0.00245 2.06408 D20 0.00231 0.00000 -0.00001 -0.00007 -0.00008 0.00223 D21 -2.10717 -0.00013 0.00003 -0.00130 -0.00126 -2.10844 D22 -2.10716 0.00006 0.00006 -0.00027 -0.00021 -2.10737 D23 2.10716 -0.00006 -0.00006 0.00027 0.00021 2.10738 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.60132 0.00008 0.00010 -0.00004 0.00006 2.60138 D26 0.53246 -0.00004 -0.00001 0.00049 0.00048 0.53294 D27 -1.57470 0.00002 0.00004 0.00022 0.00027 -1.57443 D28 -0.53246 0.00004 0.00001 -0.00049 -0.00048 -0.53294 D29 -2.60132 -0.00008 -0.00010 0.00004 -0.00005 -2.60137 D30 1.57470 -0.00002 -0.00004 -0.00022 -0.00027 1.57444 D31 1.03443 0.00006 0.00006 -0.00027 -0.00021 1.03422 D32 -1.03443 -0.00006 -0.00006 0.00027 0.00021 -1.03422 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002921 0.002500 NO RMS Force 0.000913 0.001667 YES Maximum Displacement 0.029499 0.010000 NO RMS Displacement 0.009563 0.006667 NO Predicted change in Energy=-1.550356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.884172 0.296315 -0.000399 2 6 0 0.332896 2.331678 0.002481 3 8 0 0.021342 3.481964 -0.002655 4 6 0 -1.149467 -0.262440 -0.001202 5 8 0 -2.295880 -0.587138 0.000175 6 6 0 2.921822 0.840264 -0.001202 7 8 0 4.075398 1.138517 0.000175 8 6 0 1.435451 -1.739059 -0.001071 9 8 0 1.746894 -2.888936 -0.007219 10 15 0 0.888102 0.281805 -2.479550 11 17 0 2.916973 -0.296145 3.640167 12 17 0 -0.571760 -1.241069 3.640167 13 17 0 2.913441 -0.284678 -3.644644 14 17 0 0.351348 2.263540 -3.731519 15 17 0 -0.574498 -1.229388 -3.644644 16 17 0 0.356452 2.244697 3.731247 17 15 0 0.889221 0.277675 2.479692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108699 0.000000 3 O 3.300430 1.191743 0.000000 4 C 2.109004 2.987785 3.923182 0.000000 5 O 3.300488 3.928098 4.682640 1.191509 0.000000 6 C 2.109004 2.987785 3.923182 4.217979 5.409426 7 O 3.300488 3.928098 4.682640 5.409426 6.600839 8 C 2.108710 4.217409 5.409139 2.976946 3.905094 9 O 3.300025 5.408724 6.600448 3.909914 4.652135 10 P 2.479197 3.266606 4.138514 3.254244 4.128177 11 Cl 4.211533 5.178384 5.994075 5.458630 6.364594 12 Cl 4.211533 5.178386 5.994077 3.814581 4.080412 13 Cl 4.211414 5.177456 5.984640 5.457325 6.365000 14 Cl 4.251486 3.734667 3.936736 4.748504 5.390707 15 Cl 4.211414 5.177458 5.984642 3.813168 4.081709 16 Cl 4.242624 3.729855 3.947803 4.741804 5.382848 17 P 2.480166 3.265731 4.145205 3.256195 4.128048 6 7 8 9 10 6 C 0.000000 7 O 1.191509 0.000000 8 C 2.976946 3.905094 0.000000 9 O 3.909914 4.652135 1.191324 0.000000 10 P 3.254244 4.128177 3.244433 4.111392 0.000000 11 Cl 3.814579 4.080410 4.187544 4.625481 6.473120 12 Cl 5.458629 6.364593 4.187542 4.625478 6.473120 13 Cl 3.813167 4.081707 4.192291 4.623187 2.404235 14 Cl 4.748507 5.390711 5.577842 6.508915 2.404746 15 Cl 5.457324 6.364998 4.192289 4.623183 2.404235 16 Cl 4.741806 5.382852 5.564598 6.501050 6.535258 17 P 3.256195 4.128048 3.243420 4.116766 4.959244 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.614435 0.000000 13 Cl 7.284822 8.132022 0.000000 14 Cl 8.214388 8.214388 3.614593 0.000000 15 Cl 8.132022 7.284821 3.613613 3.614593 0.000000 16 Cl 3.608385 3.608385 8.206077 7.462792 8.206077 17 P 2.405775 2.405775 6.474659 6.543096 6.474659 16 17 16 Cl 0.000000 17 P 2.391528 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 0.000638 0.000000 0.028690 2 6 0 -0.001355 -0.000041 2.137389 3 8 0 -0.009244 -0.000063 3.329105 4 6 0 -0.000147 -2.108990 0.020978 5 8 0 0.001261 -3.300419 0.007259 6 6 0 -0.000147 2.108989 0.021059 7 8 0 0.001261 3.300419 0.007385 8 6 0 0.004838 0.000040 -2.080016 9 8 0 0.001443 0.000063 -3.271335 10 15 0 -2.478473 0.000000 0.007928 11 17 0 3.643743 1.807239 -1.066151 12 17 0 3.643743 -1.807196 -1.066224 13 17 0 -3.641077 1.806828 -1.070992 14 17 0 -3.735182 -0.000042 2.058169 15 17 0 -3.641076 -1.806784 -1.071065 16 17 0 3.727609 -0.000042 2.055891 17 15 0 2.480767 0.000000 0.015109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2772416 0.1226248 0.1225952 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.0964095849 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= 5043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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) = -617.522085833 A.U. after 13 cycles Convg = 0.5656D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 -0.000251104 0.000927108 0.000317192 2 6 0.000163347 -0.000603039 -0.000446008 3 8 -0.000178444 0.000658842 0.000210924 4 6 0.001549921 -0.000156047 0.000131795 5 8 -0.001459919 -0.000197614 -0.000063039 6 6 -0.001259299 -0.000916953 0.000131794 7 8 0.001360090 0.000566181 -0.000063038 8 6 -0.000625239 0.002308369 -0.000407916 9 8 0.000620219 -0.002289907 0.000187774 10 15 -0.000014989 0.000055367 -0.000733951 11 17 -0.000013315 -0.000040408 -0.000225671 12 17 0.000031888 -0.000028165 -0.000225679 13 17 0.000069702 -0.000065172 0.000203757 14 17 0.000008791 -0.000032500 0.000304818 15 17 -0.000027281 -0.000091438 0.000203766 16 17 -0.000476791 0.001760308 0.000827406 17 15 0.000502421 -0.001854932 -0.000353923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308369 RMS 0.000786914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002371413 RMS 0.000473316 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.55D-04 DEPred=-1.55D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.4000D+00 1.4128D-01 Trust test= 9.98D-01 RLast= 4.71D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02720 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02861 Eigenvalues --- 0.02968 0.03085 0.03091 0.03204 0.06398 Eigenvalues --- 0.06422 0.10137 0.13282 0.13733 0.14149 Eigenvalues --- 0.14682 0.15471 0.15471 0.15477 0.17473 Eigenvalues --- 0.18462 0.23758 0.24996 0.24997 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25018 Eigenvalues --- 0.25160 0.30373 0.30384 0.30384 0.30386 Eigenvalues --- 0.34164 0.61931 0.61931 0.62831 0.87307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.92969493D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99293 0.00707 Iteration 1 RMS(Cart)= 0.00663162 RMS(Int)= 0.00003918 Iteration 2 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98486 0.00006 0.00012 -0.00328 -0.00317 3.98170 R2 3.98544 0.00001 0.00012 -0.00373 -0.00361 3.98183 R3 3.98544 0.00001 0.00012 -0.00373 -0.00361 3.98183 R4 3.98488 -0.00002 0.00013 -0.00413 -0.00400 3.98088 R5 4.68500 0.00002 0.00006 -0.00076 -0.00070 4.68430 R6 4.68683 0.00002 0.00005 -0.00073 -0.00067 4.68616 R7 2.25207 0.00068 0.00001 0.00030 0.00031 2.25238 R8 2.25163 0.00146 0.00002 0.00126 0.00127 2.25290 R9 2.25163 0.00146 0.00002 0.00126 0.00127 2.25290 R10 2.25128 0.00237 0.00003 0.00238 0.00241 2.25368 R11 4.54335 -0.00002 -0.00001 0.00095 0.00094 4.54429 R12 4.54431 -0.00019 0.00000 0.00018 0.00018 4.54449 R13 4.54335 -0.00002 -0.00001 0.00095 0.00094 4.54429 R14 4.54626 -0.00011 -0.00001 0.00064 0.00064 4.54689 R15 4.54626 -0.00011 -0.00001 0.00064 0.00064 4.54689 R16 4.51933 0.00199 -0.00006 0.00797 0.00791 4.52725 A1 1.57443 0.00012 0.00000 0.00183 0.00183 1.57626 A2 1.57443 0.00012 0.00000 0.00183 0.00183 1.57626 A3 1.57823 0.00002 -0.00002 0.00121 0.00119 1.57942 A4 1.57722 0.00047 -0.00001 0.00283 0.00282 1.58003 A5 1.56716 -0.00012 0.00000 -0.00183 -0.00183 1.56533 A6 1.57039 0.00006 0.00000 0.00024 0.00024 1.57063 A7 1.57115 -0.00007 0.00000 -0.00028 -0.00029 1.57086 A8 1.56716 -0.00012 0.00000 -0.00183 -0.00183 1.56533 A9 1.57039 0.00006 0.00000 0.00024 0.00024 1.57063 A10 1.57115 -0.00007 0.00000 -0.00028 -0.00029 1.57086 A11 1.56441 -0.00046 0.00001 -0.00275 -0.00274 1.56167 A12 1.56333 -0.00003 0.00002 -0.00129 -0.00127 1.56206 A13 2.07980 -0.00035 0.00002 -0.00202 -0.00201 2.07779 A14 2.11231 -0.00044 0.00002 -0.00181 -0.00179 2.11053 A15 2.07980 -0.00035 0.00002 -0.00203 -0.00201 2.07779 A16 1.70107 0.00051 -0.00003 0.00300 0.00297 1.70404 A17 1.70070 0.00048 -0.00002 0.00161 0.00158 1.70228 A18 1.70107 0.00051 -0.00003 0.00300 0.00297 1.70404 A19 2.07815 -0.00030 0.00002 -0.00175 -0.00174 2.07641 A20 2.07815 -0.00030 0.00002 -0.00175 -0.00174 2.07641 A21 2.11376 -0.00048 0.00002 -0.00203 -0.00201 2.11175 A22 1.69976 0.00042 -0.00002 0.00146 0.00144 1.70120 A23 1.70269 0.00050 -0.00003 0.00286 0.00284 1.70552 A24 1.70269 0.00050 -0.00003 0.00286 0.00283 1.70552 A25 3.13592 0.00048 0.00005 0.01576 0.01581 3.15173 A26 3.14305 -0.00014 -0.00002 -0.00450 -0.00452 3.13854 A27 3.14305 -0.00014 -0.00002 -0.00450 -0.00452 3.13854 A28 3.13675 0.00045 0.00005 0.01474 0.01479 3.15154 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.13125 0.00036 0.00012 0.00932 0.00943 3.14068 A31 3.15194 -0.00036 -0.00012 -0.00932 -0.00943 3.14250 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.10513 -0.00002 0.00000 0.00072 0.00071 2.10584 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10513 0.00002 0.00000 -0.00072 -0.00072 -2.10585 D4 -2.60363 0.00010 0.00000 0.00254 0.00255 -2.60108 D5 1.57443 0.00012 0.00000 0.00183 0.00183 1.57626 D6 -0.53070 0.00015 0.00000 0.00111 0.00111 -0.52959 D7 0.53070 -0.00015 0.00000 -0.00111 -0.00112 0.52958 D8 -1.57443 -0.00012 0.00000 -0.00183 -0.00183 -1.57627 D9 2.60362 -0.00010 0.00000 -0.00255 -0.00255 2.60107 D10 -1.03646 -0.00002 0.00000 0.00072 0.00071 -1.03575 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.03646 0.00002 0.00000 -0.00072 -0.00072 1.03574 D13 -0.00223 0.00001 0.00000 0.00016 0.00016 -0.00206 D14 -2.06408 0.00017 -0.00002 0.00316 0.00313 -2.06095 D15 2.10844 0.00009 -0.00001 0.00166 0.00165 2.11009 D16 -2.11067 -0.00008 0.00001 -0.00150 -0.00149 -2.11215 D17 2.11067 0.00008 -0.00001 0.00150 0.00148 2.11215 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06408 -0.00017 0.00002 -0.00316 -0.00313 2.06095 D20 0.00223 -0.00001 0.00000 -0.00016 -0.00016 0.00206 D21 -2.10844 -0.00009 0.00001 -0.00166 -0.00165 -2.11009 D22 -2.10737 0.00003 0.00000 -0.00055 -0.00055 -2.10793 D23 2.10738 -0.00003 0.00000 0.00056 0.00056 2.10794 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.60138 -0.00009 0.00000 -0.00238 -0.00238 2.59899 D26 0.53294 -0.00015 0.00000 -0.00127 -0.00127 0.53167 D27 -1.57443 -0.00012 0.00000 -0.00182 -0.00183 -1.57626 D28 -0.53294 0.00015 0.00000 0.00127 0.00127 -0.53166 D29 -2.60137 0.00009 0.00000 0.00239 0.00239 -2.59899 D30 1.57444 0.00012 0.00000 0.00183 0.00183 1.57627 D31 1.03422 0.00003 0.00000 -0.00055 -0.00055 1.03366 D32 -1.03422 -0.00003 0.00000 0.00056 0.00056 -1.03366 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002371 0.002500 YES RMS Force 0.000473 0.001667 YES Maximum Displacement 0.028569 0.010000 NO RMS Displacement 0.006644 0.006667 YES Predicted change in Energy=-3.315909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.883274 0.299631 -0.001731 2 6 0 0.332438 2.333377 -0.000381 3 8 0 0.020857 3.483767 0.012463 4 6 0 -1.147499 -0.262335 -0.001980 5 8 0 -2.296266 -0.581118 -0.005756 6 6 0 2.920071 0.839359 -0.001980 7 8 0 4.072694 1.143904 -0.005756 8 6 0 1.433998 -1.733699 -0.004132 9 8 0 1.745765 -2.884777 0.006375 10 15 0 0.888447 0.280530 -2.480478 11 17 0 2.919977 -0.301893 3.632652 12 17 0 -0.571448 -1.247553 3.632650 13 17 0 2.916643 -0.290270 -3.639507 14 17 0 0.351711 2.262182 -3.732769 15 17 0 -0.574435 -1.235837 -3.639506 16 17 0 0.356000 2.246349 3.731875 17 15 0 0.889679 0.275984 2.477959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.107023 0.000000 3 O 3.298892 1.191908 0.000000 4 C 2.107095 2.987965 3.924098 0.000000 5 O 3.299275 3.924843 4.678962 1.192184 0.000000 6 C 2.107095 2.987965 3.924098 4.214126 5.406288 7 O 3.299275 3.924843 4.678961 5.406288 6.598436 8 C 2.106593 4.213615 5.405478 2.971371 3.904269 9 O 3.299153 5.406169 6.598007 3.904901 4.652420 10 P 2.478826 3.267140 4.150686 3.253112 4.124208 11 Cl 4.209362 5.180630 5.986809 5.454950 6.365938 12 Cl 4.209361 5.180636 5.986817 3.809597 4.081315 13 Cl 4.209037 5.177343 5.997151 5.454323 6.361066 14 Cl 4.249095 3.733116 3.953289 4.747589 5.383936 15 Cl 4.209036 5.177348 5.997159 3.808899 4.074003 16 Cl 4.243530 3.733345 3.934151 4.742961 5.385069 17 P 2.479811 3.268876 4.138042 3.254225 4.129614 6 7 8 9 10 6 C 0.000000 7 O 1.192184 0.000000 8 C 2.971371 3.904269 0.000000 9 O 3.904901 4.652420 1.192597 0.000000 10 P 3.253112 4.124208 3.238369 4.115653 0.000000 11 Cl 3.809593 4.081310 4.181435 4.604340 6.468128 12 Cl 5.454947 6.365935 4.181427 4.604329 6.468127 13 Cl 3.808895 4.073998 4.183023 4.625460 2.404733 14 Cl 4.747598 5.383947 5.571458 6.512739 2.404842 15 Cl 5.454320 6.361062 4.183015 4.625449 2.404733 16 Cl 4.742969 5.385080 5.564226 6.491475 6.537681 17 P 3.254225 4.129614 3.239736 4.102685 4.958440 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.617226 0.000000 13 Cl 7.272169 8.122035 0.000000 14 Cl 8.210962 8.210960 3.619750 0.000000 15 Cl 8.122034 7.272166 3.616866 3.619749 0.000000 16 Cl 3.616264 3.616263 8.205401 7.464662 8.205400 17 P 2.406111 2.406111 6.469361 6.542747 6.469360 16 17 16 Cl 0.000000 17 P 2.395716 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 -0.000272 0.032737 -0.000009 2 6 0 -0.003269 2.139758 -0.000574 3 8 0 0.007117 3.331621 -0.000894 4 6 0 -0.000498 0.021783 2.107057 5 8 0 -0.004258 0.014719 3.299214 6 6 0 -0.000497 0.020652 -2.107069 7 8 0 -0.004258 0.012949 -3.299222 8 6 0 0.001672 -2.073855 0.000556 9 8 0 0.014639 -3.266382 0.000876 10 15 0 -2.478973 0.007835 -0.000002 11 17 0 3.636399 -1.073305 -1.808329 12 17 0 3.636397 -1.072349 1.808897 13 17 0 -3.635770 -1.076217 -1.808148 14 17 0 -3.735497 2.058301 -0.000543 15 17 0 -3.635769 -1.075261 1.808717 16 17 0 3.729165 2.057297 -0.000543 17 15 0 2.479463 0.013354 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769636 0.1227666 0.1227606 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.4016684511 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= 5045. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -617.522102215 A.U. after 19 cycles Convg = 0.7100D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5045. 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 0.000118875 -0.000439134 -0.000581859 2 6 -0.000057799 0.000212399 0.000841402 3 8 -0.000099130 0.000365980 -0.000403511 4 6 -0.000625879 0.000203948 -0.000211517 5 8 0.000023834 -0.000144109 0.000112891 6 6 0.000437278 0.000492435 -0.000211517 7 8 0.000052174 -0.000136471 0.000112890 8 6 0.000253039 -0.000933210 0.000856825 9 8 -0.000103724 0.000382913 -0.000407769 10 15 -0.000042837 0.000157724 -0.000798991 11 17 -0.000221664 0.000050251 -0.000205329 12 17 0.000165987 0.000155216 -0.000205265 13 17 -0.000119109 -0.000022462 0.000155891 14 17 0.000047131 -0.000173393 0.000228761 15 17 0.000114147 0.000040682 0.000155831 16 17 -0.000287763 0.001063040 0.000609246 17 15 0.000345442 -0.001275809 -0.000047979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275809 RMS 0.000419490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001257137 RMS 0.000286627 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.64D-05 DEPred=-3.32D-05 R= 4.94D-01 Trust test= 4.94D-01 RLast= 3.14D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02749 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02783 0.02871 Eigenvalues --- 0.02975 0.02978 0.03224 0.04732 0.06422 Eigenvalues --- 0.07216 0.10137 0.10990 0.13415 0.14168 Eigenvalues --- 0.14684 0.15471 0.15471 0.15490 0.17493 Eigenvalues --- 0.18773 0.22466 0.24994 0.24995 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25002 0.25019 Eigenvalues --- 0.26770 0.30363 0.30384 0.30384 0.30411 Eigenvalues --- 0.33646 0.61931 0.61931 0.63569 0.86438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.54579722D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66557 0.42616 -0.09173 Iteration 1 RMS(Cart)= 0.00497027 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98170 0.00060 -0.00044 0.00092 0.00048 3.98217 R2 3.98183 0.00056 -0.00034 0.00049 0.00015 3.98198 R3 3.98183 0.00056 -0.00034 0.00049 0.00015 3.98198 R4 3.98088 0.00057 -0.00029 0.00027 -0.00002 3.98086 R5 4.68430 0.00026 -0.00048 0.00108 0.00060 4.68490 R6 4.68616 0.00015 -0.00049 0.00065 0.00016 4.68632 R7 2.25238 0.00037 -0.00023 0.00063 0.00041 2.25279 R8 2.25290 0.00002 -0.00067 0.00108 0.00040 2.25330 R9 2.25290 0.00002 -0.00067 0.00108 0.00040 2.25330 R10 2.25368 -0.00040 -0.00120 0.00161 0.00041 2.25409 R11 4.54429 -0.00017 -0.00018 0.00050 0.00032 4.54461 R12 4.54449 -0.00027 -0.00002 -0.00020 -0.00022 4.54427 R13 4.54429 -0.00017 -0.00018 0.00050 0.00032 4.54461 R14 4.54689 -0.00030 -0.00009 0.00004 -0.00006 4.54683 R15 4.54689 -0.00030 -0.00009 0.00004 -0.00006 4.54683 R16 4.52725 0.00126 -0.00186 0.00762 0.00576 4.53301 A1 1.57626 -0.00007 -0.00064 0.00075 0.00011 1.57637 A2 1.57626 -0.00007 -0.00064 0.00075 0.00011 1.57637 A3 1.57942 0.00044 -0.00017 0.00187 0.00170 1.58112 A4 1.58003 -0.00038 -0.00079 0.00115 0.00036 1.58040 A5 1.56533 0.00007 0.00064 -0.00075 -0.00011 1.56522 A6 1.57063 -0.00007 -0.00008 0.00002 -0.00006 1.57057 A7 1.57086 0.00007 0.00009 -0.00004 0.00005 1.57091 A8 1.56533 0.00007 0.00064 -0.00075 -0.00011 1.56522 A9 1.57063 -0.00007 -0.00008 0.00001 -0.00006 1.57057 A10 1.57086 0.00007 0.00009 -0.00004 0.00005 1.57091 A11 1.56167 0.00041 0.00078 -0.00104 -0.00027 1.56141 A12 1.56206 -0.00047 0.00018 -0.00198 -0.00179 1.56026 A13 2.07779 -0.00014 0.00042 -0.00173 -0.00131 2.07648 A14 2.11053 -0.00018 0.00028 -0.00125 -0.00097 2.10956 A15 2.07779 -0.00014 0.00042 -0.00173 -0.00131 2.07648 A16 1.70404 0.00022 -0.00060 0.00259 0.00200 1.70604 A17 1.70228 0.00015 -0.00024 0.00089 0.00064 1.70292 A18 1.70404 0.00022 -0.00060 0.00259 0.00200 1.70604 A19 2.07641 -0.00013 0.00034 -0.00144 -0.00111 2.07531 A20 2.07641 -0.00013 0.00034 -0.00144 -0.00110 2.07531 A21 2.11175 -0.00008 0.00035 -0.00132 -0.00097 2.11079 A22 1.70120 0.00016 -0.00020 0.00104 0.00084 1.70203 A23 1.70552 0.00014 -0.00056 0.00220 0.00163 1.70716 A24 1.70552 0.00014 -0.00056 0.00220 0.00164 1.70716 A25 3.15173 -0.00092 -0.00599 -0.00771 -0.01369 3.13804 A26 3.13854 0.00025 0.00174 0.00196 0.00370 3.14223 A27 3.13854 0.00025 0.00174 0.00196 0.00370 3.14223 A28 3.15154 -0.00091 -0.00557 -0.00838 -0.01395 3.13759 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14068 -0.00025 -0.00465 0.00245 -0.00220 3.13849 A31 3.14250 0.00025 0.00465 -0.00245 0.00220 3.14470 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.10584 0.00002 -0.00021 0.00098 0.00077 2.10661 D2 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D3 -2.10585 -0.00002 0.00021 -0.00094 -0.00073 -2.10658 D4 -2.60108 -0.00005 -0.00085 0.00173 0.00088 -2.60020 D5 1.57626 -0.00007 -0.00064 0.00077 0.00013 1.57639 D6 -0.52959 -0.00009 -0.00042 -0.00020 -0.00062 -0.53021 D7 0.52958 0.00009 0.00042 0.00024 0.00066 0.53024 D8 -1.57627 0.00007 0.00064 -0.00073 -0.00009 -1.57635 D9 2.60107 0.00005 0.00085 -0.00169 -0.00084 2.60023 D10 -1.03575 0.00002 -0.00021 0.00098 0.00077 -1.03498 D11 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D12 1.03574 -0.00002 0.00021 -0.00094 -0.00073 1.03501 D13 -0.00206 0.00001 -0.00005 0.00039 0.00034 -0.00172 D14 -2.06095 0.00005 -0.00082 0.00292 0.00210 -2.05885 D15 2.11009 0.00003 -0.00044 0.00165 0.00122 2.11130 D16 -2.11215 -0.00002 0.00039 -0.00126 -0.00088 -2.11303 D17 2.11215 0.00002 -0.00039 0.00127 0.00088 2.11303 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06095 -0.00005 0.00082 -0.00292 -0.00210 2.05885 D20 0.00206 -0.00001 0.00005 -0.00039 -0.00034 0.00172 D21 -2.11009 -0.00003 0.00043 -0.00166 -0.00122 -2.11131 D22 -2.10793 0.00000 0.00017 -0.00059 -0.00043 -2.10836 D23 2.10794 0.00000 -0.00017 0.00056 0.00039 2.10832 D24 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D25 2.59899 0.00006 0.00080 -0.00134 -0.00054 2.59846 D26 0.53167 0.00007 0.00047 -0.00019 0.00028 0.53195 D27 -1.57626 0.00007 0.00063 -0.00077 -0.00013 -1.57639 D28 -0.53166 -0.00007 -0.00047 0.00015 -0.00032 -0.53198 D29 -2.59899 -0.00006 -0.00080 0.00130 0.00050 -2.59849 D30 1.57627 -0.00007 -0.00064 0.00073 0.00009 1.57636 D31 1.03366 0.00000 0.00017 -0.00059 -0.00043 1.03324 D32 -1.03366 0.00000 -0.00017 0.00056 0.00039 -1.03327 D33 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.001257 0.002500 YES RMS Force 0.000287 0.001667 YES Maximum Displacement 0.025605 0.010000 NO RMS Displacement 0.004974 0.006667 YES Predicted change in Energy=-2.161662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.882742 0.301591 -0.000810 2 6 0 0.331827 2.335577 0.002170 3 8 0 0.020166 3.486236 -0.000382 4 6 0 -1.148044 -0.260631 -0.001181 5 8 0 -2.296460 -0.581489 -0.000598 6 6 0 2.919671 0.841130 -0.001181 7 8 0 4.073037 1.143715 -0.000598 8 6 0 1.433476 -1.731726 -0.001824 9 8 0 1.745314 -2.883045 -0.007174 10 15 0 0.888517 0.280275 -2.479854 11 17 0 2.921495 -0.305089 3.630030 12 17 0 -0.571182 -1.251039 3.630035 13 17 0 2.918174 -0.293533 -3.635184 14 17 0 0.351822 2.261893 -3.731989 15 17 0 -0.574147 -1.239386 -3.635188 16 17 0 0.355613 2.247898 3.734792 17 15 0 0.889885 0.275224 2.478935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.107276 0.000000 3 O 3.299394 1.192123 0.000000 4 C 2.107174 2.988364 3.924758 0.000000 5 O 3.299569 3.926471 4.681149 1.192397 0.000000 6 C 2.107174 2.988364 3.924757 4.214283 5.406651 7 O 3.299569 3.926474 4.681150 5.406651 6.599002 8 C 2.106582 4.213858 5.405976 2.971256 3.903264 9 O 3.299390 5.406666 6.598782 3.904946 4.651144 10 P 2.479143 3.270262 4.144877 3.253303 4.127157 11 Cl 4.208037 5.180817 5.997645 5.454247 6.362776 12 Cl 4.208038 5.180795 5.997615 3.807808 4.075092 13 Cl 4.207830 5.179938 5.991401 5.453548 6.362825 14 Cl 4.248100 3.734939 3.941307 4.746752 5.387161 15 Cl 4.207831 5.179915 5.991372 3.807010 4.075468 16 Cl 4.245079 3.733727 3.949370 4.744596 5.384428 17 P 2.479895 3.269686 4.148979 3.254423 4.127328 6 7 8 9 10 6 C 0.000000 7 O 1.192397 0.000000 8 C 2.971256 3.903261 0.000000 9 O 3.904949 4.651143 1.192814 0.000000 10 P 3.253301 4.127155 3.238173 4.105464 0.000000 11 Cl 3.807823 4.075113 4.176106 4.610696 6.465782 12 Cl 5.454260 6.362791 4.176136 4.610736 6.465786 13 Cl 3.807025 4.075488 4.180195 4.609081 2.404901 14 Cl 4.746719 5.387118 5.570736 6.502803 2.404723 15 Cl 5.453560 6.362840 4.180225 4.609121 2.404902 16 Cl 4.744564 5.384385 5.564306 6.500781 6.540440 17 P 3.254421 4.127326 3.236897 4.109399 4.958792 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.618510 0.000000 13 Cl 7.265224 8.116392 0.000000 14 Cl 8.209259 8.209264 3.622946 0.000000 15 Cl 8.116392 7.265233 3.618142 3.622947 0.000000 16 Cl 3.621115 3.621116 8.206225 7.466795 8.206230 17 P 2.406080 2.406080 6.466830 6.543083 6.466833 16 17 16 Cl 0.000000 17 P 2.398764 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 -0.000243 0.035066 -0.000007 2 6 0 0.000756 2.142342 -0.000370 3 8 0 0.005559 3.334455 -0.000574 4 6 0 0.000105 0.022952 -2.107147 5 8 0 -0.000495 0.013285 -3.299505 6 6 0 0.000105 0.023678 2.107136 7 8 0 -0.000495 0.014416 3.299497 8 6 0 -0.003207 -2.071514 0.000355 9 8 0 -0.000110 -3.264324 0.000559 10 15 0 2.478755 0.008300 -0.000001 11 17 0 -3.633189 -1.076345 1.809424 12 17 0 -3.633194 -1.076911 -1.809085 13 17 0 3.632034 -1.078043 1.809241 14 17 0 3.734764 2.058942 -0.000319 15 17 0 3.632039 -1.078609 -1.808901 16 17 0 -3.732031 2.058544 -0.000319 17 15 0 -2.480035 0.012431 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766990 0.1228421 0.1228074 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.3871192510 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= 5043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. DSYEVD returned Info= 128 IAlg= 4 N= 85 NDim= 85 NE2= 10709684 trying DSYEV. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -617.522119081 A.U. after 19 cycles Convg = 0.7261D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 676 LenP2D= 5043. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. 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 0.000105746 -0.000390082 0.000349596 2 6 -0.000169075 0.000625138 -0.000318899 3 8 0.000028670 -0.000105977 0.000145162 4 6 -0.001016172 -0.000010203 0.000050786 5 8 0.000462350 0.000036373 -0.000027012 6 6 0.000882480 0.000503566 0.000050786 7 8 -0.000417509 -0.000201828 -0.000027012 8 6 0.000369373 -0.001364609 -0.000359616 9 8 -0.000227879 0.000841521 0.000169405 10 15 -0.000026278 0.000097190 -0.000543565 11 17 -0.000300649 0.000075917 -0.000154483 12 17 0.000221255 0.000217294 -0.000154486 13 17 -0.000189947 0.000028562 0.000109650 14 17 0.000054456 -0.000201470 0.000108486 15 17 0.000149586 0.000120549 0.000109653 16 17 -0.000152899 0.000564148 0.000377387 17 15 0.000226492 -0.000836089 0.000114162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364609 RMS 0.000401091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000872580 RMS 0.000216581 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.69D-05 DEPred=-2.16D-05 R= 7.80D-01 SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.4000D+00 6.7215D-02 Trust test= 7.80D-01 RLast= 2.24D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02667 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02751 0.02876 Eigenvalues --- 0.02983 0.03155 0.03237 0.06422 0.06684 Eigenvalues --- 0.07867 0.09931 0.10136 0.13372 0.14168 Eigenvalues --- 0.14677 0.15471 0.15471 0.15495 0.17503 Eigenvalues --- 0.18790 0.20388 0.24992 0.24995 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25008 0.25022 Eigenvalues --- 0.28241 0.30301 0.30384 0.30384 0.30435 Eigenvalues --- 0.31721 0.61931 0.61932 0.63626 0.93712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.79522606D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85299 0.13205 0.01019 0.00477 Iteration 1 RMS(Cart)= 0.00215549 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98217 0.00054 0.00005 0.00212 0.00217 3.98435 R2 3.98198 0.00053 0.00011 0.00182 0.00193 3.98392 R3 3.98198 0.00053 0.00011 0.00182 0.00193 3.98392 R4 3.98086 0.00054 0.00015 0.00174 0.00188 3.98275 R5 4.68490 0.00022 -0.00004 0.00102 0.00098 4.68588 R6 4.68632 0.00018 0.00002 0.00058 0.00061 4.68693 R7 2.25279 -0.00011 -0.00006 0.00017 0.00011 2.25290 R8 2.25330 -0.00046 -0.00007 -0.00022 -0.00029 2.25301 R9 2.25330 -0.00046 -0.00007 -0.00022 -0.00029 2.25301 R10 2.25409 -0.00087 -0.00008 -0.00070 -0.00078 2.25332 R11 4.54461 -0.00022 -0.00007 -0.00033 -0.00039 4.54421 R12 4.54427 -0.00023 0.00003 -0.00078 -0.00075 4.54352 R13 4.54461 -0.00022 -0.00007 -0.00033 -0.00039 4.54421 R14 4.54683 -0.00035 -0.00001 -0.00089 -0.00090 4.54593 R15 4.54683 -0.00035 -0.00001 -0.00089 -0.00090 4.54593 R16 4.53301 0.00070 -0.00101 0.00564 0.00463 4.53764 A1 1.57637 -0.00006 -0.00004 -0.00051 -0.00056 1.57582 A2 1.57637 -0.00006 -0.00004 -0.00051 -0.00056 1.57582 A3 1.58112 -0.00021 -0.00028 0.00051 0.00023 1.58135 A4 1.58040 0.00015 -0.00010 0.00094 0.00084 1.58123 A5 1.56522 0.00006 0.00004 0.00051 0.00056 1.56578 A6 1.57057 0.00002 0.00001 0.00004 0.00005 1.57062 A7 1.57091 -0.00002 0.00000 -0.00004 -0.00004 1.57087 A8 1.56522 0.00006 0.00004 0.00051 0.00056 1.56578 A9 1.57057 0.00002 0.00001 0.00004 0.00005 1.57062 A10 1.57091 -0.00002 0.00000 -0.00004 -0.00004 1.57087 A11 1.56141 -0.00016 0.00009 -0.00090 -0.00081 1.56060 A12 1.56026 0.00022 0.00030 -0.00055 -0.00026 1.56001 A13 2.07648 -0.00002 0.00024 -0.00122 -0.00098 2.07550 A14 2.10956 0.00006 0.00019 -0.00052 -0.00033 2.10923 A15 2.07648 -0.00002 0.00024 -0.00122 -0.00098 2.07550 A16 1.70604 -0.00001 -0.00036 0.00171 0.00135 1.70739 A17 1.70292 0.00000 -0.00013 0.00038 0.00024 1.70316 A18 1.70604 -0.00001 -0.00036 0.00171 0.00135 1.70739 A19 2.07531 0.00002 0.00020 -0.00088 -0.00068 2.07463 A20 2.07531 0.00002 0.00020 -0.00088 -0.00068 2.07463 A21 2.11079 0.00004 0.00019 -0.00074 -0.00055 2.11024 A22 1.70203 -0.00004 -0.00016 0.00057 0.00041 1.70244 A23 1.70716 -0.00003 -0.00030 0.00133 0.00102 1.70818 A24 1.70716 -0.00003 -0.00030 0.00133 0.00102 1.70818 A25 3.13804 0.00033 0.00181 0.00193 0.00375 3.14178 A26 3.14223 -0.00006 -0.00049 0.00018 -0.00031 3.14193 A27 3.14223 -0.00006 -0.00049 0.00018 -0.00031 3.14193 A28 3.13759 0.00037 0.00186 0.00300 0.00486 3.14245 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.13849 -0.00015 0.00026 -0.00537 -0.00511 3.13338 A31 3.14470 0.00015 -0.00026 0.00536 0.00510 3.14981 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.10661 0.00002 -0.00013 0.00085 0.00073 2.10734 D2 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D3 -2.10658 -0.00002 0.00012 -0.00086 -0.00074 -2.10732 D4 -2.60020 -0.00004 -0.00017 0.00034 0.00017 -2.60003 D5 1.57639 -0.00006 -0.00005 -0.00052 -0.00057 1.57582 D6 -0.53021 -0.00008 0.00008 -0.00138 -0.00130 -0.53151 D7 0.53024 0.00008 -0.00008 0.00136 0.00128 0.53152 D8 -1.57635 0.00006 0.00004 0.00051 0.00055 -1.57581 D9 2.60023 0.00004 0.00016 -0.00035 -0.00019 2.60005 D10 -1.03498 0.00002 -0.00013 0.00085 0.00073 -1.03425 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 1.03501 -0.00002 0.00012 -0.00086 -0.00074 1.03427 D13 -0.00172 0.00001 -0.00005 0.00046 0.00040 -0.00132 D14 -2.05885 0.00000 -0.00037 0.00190 0.00154 -2.05731 D15 2.11130 0.00001 -0.00021 0.00118 0.00097 2.11228 D16 -2.11303 0.00000 0.00016 -0.00072 -0.00057 -2.11360 D17 2.11303 0.00000 -0.00016 0.00072 0.00057 2.11360 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05885 0.00000 0.00037 -0.00190 -0.00154 2.05731 D20 0.00172 -0.00001 0.00005 -0.00046 -0.00040 0.00132 D21 -2.11131 -0.00001 0.00021 -0.00118 -0.00097 -2.11228 D22 -2.10836 -0.00001 0.00007 -0.00039 -0.00032 -2.10867 D23 2.10832 0.00001 -0.00007 0.00040 0.00034 2.10866 D24 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D25 2.59846 0.00005 0.00011 0.00012 0.00024 2.59869 D26 0.53195 0.00007 -0.00002 0.00092 0.00089 0.53284 D27 -1.57639 0.00006 0.00005 0.00052 0.00057 -1.57583 D28 -0.53198 -0.00007 0.00003 -0.00090 -0.00087 -0.53286 D29 -2.59849 -0.00005 -0.00011 -0.00011 -0.00022 -2.59871 D30 1.57636 -0.00006 -0.00004 -0.00051 -0.00055 1.57581 D31 1.03324 -0.00001 0.00007 -0.00039 -0.00032 1.03292 D32 -1.03327 0.00001 -0.00007 0.00040 0.00034 -1.03293 D33 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000873 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.007358 0.010000 YES RMS Displacement 0.002155 0.006667 YES Predicted change in Energy=-7.452043D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1073 -DE/DX = 0.0005 ! ! R2 R(1,4) 2.1072 -DE/DX = 0.0005 ! ! R3 R(1,6) 2.1072 -DE/DX = 0.0005 ! ! R4 R(1,8) 2.1066 -DE/DX = 0.0005 ! ! R5 R(1,10) 2.4791 -DE/DX = 0.0002 ! ! R6 R(1,17) 2.4799 -DE/DX = 0.0002 ! ! R7 R(2,3) 1.1921 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.1924 -DE/DX = -0.0005 ! ! R9 R(6,7) 1.1924 -DE/DX = -0.0005 ! ! R10 R(8,9) 1.1928 -DE/DX = -0.0009 ! ! R11 R(10,13) 2.4049 -DE/DX = -0.0002 ! ! R12 R(10,14) 2.4047 -DE/DX = -0.0002 ! ! R13 R(10,15) 2.4049 -DE/DX = -0.0002 ! ! R14 R(11,17) 2.4061 -DE/DX = -0.0003 ! ! R15 R(12,17) 2.4061 -DE/DX = -0.0003 ! ! R16 R(16,17) 2.3988 -DE/DX = 0.0007 ! ! A1 A(2,1,4) 90.3195 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 90.3195 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 90.5914 -DE/DX = -0.0002 ! ! A4 A(2,1,17) 90.5501 -DE/DX = 0.0002 ! ! A5 A(4,1,8) 89.6805 -DE/DX = 0.0001 ! ! A6 A(4,1,10) 89.9871 -DE/DX = 0.0 ! ! A7 A(4,1,17) 90.0066 -DE/DX = 0.0 ! ! A8 A(6,1,8) 89.6805 -DE/DX = 0.0001 ! ! A9 A(6,1,10) 89.987 -DE/DX = 0.0 ! ! A10 A(6,1,17) 90.0065 -DE/DX = 0.0 ! ! A11 A(8,1,10) 89.462 -DE/DX = -0.0002 ! ! A12 A(8,1,17) 89.3964 -DE/DX = 0.0002 ! ! A13 A(1,10,13) 118.9735 -DE/DX = 0.0 ! ! A14 A(1,10,14) 120.8687 -DE/DX = 0.0001 ! ! A15 A(1,10,15) 118.9735 -DE/DX = 0.0 ! ! A16 A(13,10,14) 97.7489 -DE/DX = 0.0 ! ! A17 A(13,10,15) 97.5701 -DE/DX = 0.0 ! ! A18 A(14,10,15) 97.7489 -DE/DX = 0.0 ! ! A19 A(1,17,11) 118.9063 -DE/DX = 0.0 ! ! A20 A(1,17,12) 118.9063 -DE/DX = 0.0 ! ! A21 A(1,17,16) 120.9391 -DE/DX = 0.0 ! ! A22 A(11,17,12) 97.5193 -DE/DX = 0.0 ! ! A23 A(11,17,16) 97.8129 -DE/DX = 0.0 ! ! A24 A(12,17,16) 97.813 -DE/DX = 0.0 ! ! A25 L(1,2,3,10,-1) 179.7963 -DE/DX = 0.0003 ! ! A26 L(1,4,5,10,-1) 180.0367 -DE/DX = -0.0001 ! ! A27 L(1,6,7,10,-1) 180.0367 -DE/DX = -0.0001 ! ! A28 L(1,8,9,10,-1) 179.7706 -DE/DX = 0.0004 ! ! A29 L(1,2,3,10,-2) 180.0001 -DE/DX = 0.0 ! ! A30 L(1,4,5,10,-2) 179.822 -DE/DX = -0.0002 ! ! A31 L(1,6,7,10,-2) 180.1783 -DE/DX = 0.0002 ! ! A32 L(1,8,9,10,-2) 180.0001 -DE/DX = 0.0 ! ! D1 D(2,1,10,13) 120.7 -DE/DX = 0.0 ! ! D2 D(2,1,10,14) 0.001 -DE/DX = 0.0 ! ! D3 D(2,1,10,15) -120.6983 -DE/DX = 0.0 ! ! D4 D(4,1,10,13) -148.9806 -DE/DX = 0.0 ! ! D5 D(4,1,10,14) 90.3204 -DE/DX = -0.0001 ! ! D6 D(4,1,10,15) -30.3789 -DE/DX = -0.0001 ! ! D7 D(6,1,10,13) 30.3806 -DE/DX = 0.0001 ! ! D8 D(6,1,10,14) -90.3184 -DE/DX = 0.0001 ! ! D9 D(6,1,10,15) 148.9823 -DE/DX = 0.0 ! ! D10 D(8,1,10,13) -59.3 -DE/DX = 0.0 ! ! D11 D(8,1,10,14) -179.999 -DE/DX = 0.0 ! ! D12 D(8,1,10,15) 59.3017 -DE/DX = 0.0 ! ! D13 D(13,10,17,11) -0.0987 -DE/DX = 0.0 ! ! D14 D(13,10,17,12) -117.9634 -DE/DX = 0.0 ! ! D15 D(13,10,17,16) 120.9688 -DE/DX = 0.0 ! ! D16 D(14,10,17,11) -121.0676 -DE/DX = 0.0 ! ! D17 D(14,10,17,12) 121.0678 -DE/DX = 0.0 ! ! D18 D(14,10,17,16) 0.0 -DE/DX = 0.0 ! ! D19 D(15,10,17,11) 117.9634 -DE/DX = 0.0 ! ! D20 D(15,10,17,12) 0.0987 -DE/DX = 0.0 ! ! D21 D(15,10,17,16) -120.969 -DE/DX = 0.0 ! ! D22 D(2,1,17,11) -120.7999 -DE/DX = 0.0 ! ! D23 D(2,1,17,12) 120.7981 -DE/DX = 0.0 ! ! D24 D(2,1,17,16) -0.001 -DE/DX = 0.0 ! ! D25 D(4,1,17,11) 148.8805 -DE/DX = 0.0001 ! ! D26 D(4,1,17,12) 30.4785 -DE/DX = 0.0001 ! ! D27 D(4,1,17,16) -90.3206 -DE/DX = 0.0001 ! ! D28 D(6,1,17,11) -30.4803 -DE/DX = -0.0001 ! ! D29 D(6,1,17,12) -148.8823 -DE/DX = -0.0001 ! ! D30 D(6,1,17,16) 90.3186 -DE/DX = -0.0001 ! ! D31 D(8,1,17,11) 59.2001 -DE/DX = 0.0 ! ! D32 D(8,1,17,12) -59.2019 -DE/DX = 0.0 ! ! D33 D(8,1,17,16) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.882742 0.301591 -0.000810 2 6 0 0.331827 2.335577 0.002170 3 8 0 0.020166 3.486236 -0.000382 4 6 0 -1.148044 -0.260631 -0.001181 5 8 0 -2.296460 -0.581489 -0.000598 6 6 0 2.919671 0.841130 -0.001181 7 8 0 4.073037 1.143715 -0.000598 8 6 0 1.433476 -1.731726 -0.001824 9 8 0 1.745314 -2.883045 -0.007174 10 15 0 0.888517 0.280275 -2.479854 11 17 0 2.921495 -0.305089 3.630030 12 17 0 -0.571182 -1.251039 3.630035 13 17 0 2.918174 -0.293533 -3.635184 14 17 0 0.351822 2.261893 -3.731989 15 17 0 -0.574147 -1.239386 -3.635188 16 17 0 0.355613 2.247898 3.734792 17 15 0 0.889885 0.275224 2.478935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.107276 0.000000 3 O 3.299394 1.192123 0.000000 4 C 2.107174 2.988364 3.924758 0.000000 5 O 3.299569 3.926471 4.681149 1.192397 0.000000 6 C 2.107174 2.988364 3.924757 4.214283 5.406651 7 O 3.299569 3.926474 4.681150 5.406651 6.599002 8 C 2.106582 4.213858 5.405976 2.971256 3.903264 9 O 3.299390 5.406666 6.598782 3.904946 4.651144 10 P 2.479143 3.270262 4.144877 3.253303 4.127157 11 Cl 4.208037 5.180817 5.997645 5.454247 6.362776 12 Cl 4.208038 5.180795 5.997615 3.807808 4.075092 13 Cl 4.207830 5.179938 5.991401 5.453548 6.362825 14 Cl 4.248100 3.734939 3.941307 4.746752 5.387161 15 Cl 4.207831 5.179915 5.991372 3.807010 4.075468 16 Cl 4.245079 3.733727 3.949370 4.744596 5.384428 17 P 2.479895 3.269686 4.148979 3.254423 4.127328 6 7 8 9 10 6 C 0.000000 7 O 1.192397 0.000000 8 C 2.971256 3.903261 0.000000 9 O 3.904949 4.651143 1.192814 0.000000 10 P 3.253301 4.127155 3.238173 4.105464 0.000000 11 Cl 3.807823 4.075113 4.176106 4.610696 6.465782 12 Cl 5.454260 6.362791 4.176136 4.610736 6.465786 13 Cl 3.807025 4.075488 4.180195 4.609081 2.404901 14 Cl 4.746719 5.387118 5.570736 6.502803 2.404723 15 Cl 5.453560 6.362840 4.180225 4.609121 2.404902 16 Cl 4.744564 5.384385 5.564306 6.500781 6.540440 17 P 3.254421 4.127326 3.236897 4.109399 4.958792 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.618510 0.000000 13 Cl 7.265224 8.116392 0.000000 14 Cl 8.209259 8.209264 3.622946 0.000000 15 Cl 8.116392 7.265233 3.618142 3.622947 0.000000 16 Cl 3.621115 3.621116 8.206225 7.466795 8.206230 17 P 2.406080 2.406080 6.466830 6.543083 6.466833 16 17 16 Cl 0.000000 17 P 2.398764 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 -0.000243 0.035066 -0.000007 2 6 0 0.000756 2.142342 -0.000370 3 8 0 0.005559 3.334455 -0.000574 4 6 0 0.000105 0.022952 -2.107147 5 8 0 -0.000495 0.013285 -3.299505 6 6 0 0.000105 0.023678 2.107136 7 8 0 -0.000495 0.014416 3.299497 8 6 0 -0.003207 -2.071514 0.000355 9 8 0 -0.000110 -3.264324 0.000559 10 15 0 2.478755 0.008300 -0.000001 11 17 0 -3.633189 -1.076345 1.809424 12 17 0 -3.633194 -1.076911 -1.809085 13 17 0 3.632034 -1.078043 1.809241 14 17 0 3.734764 2.058942 -0.000319 15 17 0 3.632039 -1.078609 -1.808901 16 17 0 -3.732031 2.058544 -0.000319 17 15 0 -2.480035 0.012431 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766990 0.1228421 0.1228074 ********************************************************************** 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 -- -19.14978 -19.14922 -19.14919 -19.14858 -10.19151 Alpha occ. eigenvalues -- -10.19120 -10.19108 -10.19067 -2.49454 -1.53372 Alpha occ. eigenvalues -- -1.51866 -1.51863 -1.16593 -1.16566 -1.16556 Alpha occ. eigenvalues -- -1.16541 -0.84409 -0.84356 -0.80910 -0.80822 Alpha occ. eigenvalues -- -0.80800 -0.80785 -0.67074 -0.66101 -0.59302 Alpha occ. eigenvalues -- -0.57672 -0.56422 -0.56412 -0.47225 -0.46784 Alpha occ. eigenvalues -- -0.46323 -0.46315 -0.46060 -0.45764 -0.45720 Alpha occ. eigenvalues -- -0.45704 -0.44968 -0.44419 -0.43222 -0.42778 Alpha occ. eigenvalues -- -0.42741 -0.42034 -0.41979 -0.40428 -0.40094 Alpha occ. eigenvalues -- -0.40072 -0.34208 -0.34185 -0.34163 -0.34158 Alpha occ. eigenvalues -- -0.33600 -0.32907 -0.32849 -0.32803 -0.32803 Alpha occ. eigenvalues -- -0.32786 -0.32491 -0.32466 -0.26802 -0.26777 Alpha occ. eigenvalues -- -0.25538 Alpha virt. eigenvalues -- -0.17976 -0.16132 -0.15153 -0.15088 -0.11061 Alpha virt. eigenvalues -- -0.10980 -0.05052 -0.05036 -0.04531 -0.03315 Alpha virt. eigenvalues -- -0.00897 0.01110 0.01121 0.03046 0.03279 Alpha virt. eigenvalues -- 0.05698 0.11442 0.11492 0.30759 0.35253 Alpha virt. eigenvalues -- 0.52632 0.53060 0.53065 0.57855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.048278 0.264947 -0.011019 0.264132 -0.010842 0.264132 2 C 0.264947 4.978139 0.517395 -0.000748 -0.000063 -0.000748 3 O -0.011019 0.517395 7.523642 -0.000063 0.000000 -0.000063 4 C 0.264132 -0.000748 -0.000063 4.979841 0.517037 -0.000458 5 O -0.010842 -0.000063 0.000000 0.517037 7.524774 0.000000 6 C 0.264132 -0.000748 -0.000063 -0.000458 0.000000 4.979841 7 O -0.010842 -0.000063 0.000000 0.000000 0.000000 0.517037 8 C 0.263461 -0.000458 0.000000 -0.000643 -0.000069 -0.000643 9 O -0.010640 0.000000 0.000000 -0.000069 0.000000 -0.000069 10 P 0.101503 0.001183 -0.000661 0.001428 -0.000683 0.001428 11 Cl -0.017264 0.000008 0.000000 0.000008 0.000000 -0.001130 12 Cl -0.017264 0.000008 0.000000 -0.001130 0.000041 0.000008 13 Cl -0.017333 0.000008 0.000000 0.000008 0.000000 -0.001132 14 Cl -0.016924 -0.001391 0.000039 -0.000029 0.000000 -0.000029 15 Cl -0.017333 0.000008 0.000000 -0.001132 0.000040 0.000008 16 Cl -0.017114 -0.001390 0.000038 -0.000029 0.000000 -0.000029 17 P 0.101054 0.001132 -0.000644 0.001428 -0.000685 0.001428 7 8 9 10 11 12 1 Mo -0.010842 0.263461 -0.010640 0.101503 -0.017264 -0.017264 2 C -0.000063 -0.000458 0.000000 0.001183 0.000008 0.000008 3 O 0.000000 0.000000 0.000000 -0.000661 0.000000 0.000000 4 C 0.000000 -0.000643 -0.000069 0.001428 0.000008 -0.001130 5 O 0.000000 -0.000069 0.000000 -0.000683 0.000000 0.000041 6 C 0.517037 -0.000643 -0.000069 0.001428 -0.001130 0.000008 7 O 7.524774 -0.000069 0.000000 -0.000683 0.000041 0.000000 8 C -0.000069 4.981563 0.516394 0.001911 -0.000376 -0.000376 9 O 0.000000 0.516394 7.526580 -0.000727 0.000012 0.000012 10 P -0.000683 0.001911 -0.000727 4.179300 0.000011 0.000011 11 Cl 0.000041 -0.000376 0.000012 0.000011 7.101682 -0.015424 12 Cl 0.000000 -0.000376 0.000012 0.000011 -0.015424 7.101682 13 Cl 0.000040 -0.000372 0.000013 0.151231 0.000000 0.000000 14 Cl 0.000000 0.000007 0.000000 0.151134 0.000000 0.000000 15 Cl 0.000000 -0.000372 0.000013 0.151231 0.000000 0.000000 16 Cl 0.000000 0.000007 0.000000 0.000009 -0.015411 -0.015411 17 P -0.000685 0.001864 -0.000706 -0.003385 0.150988 0.150988 13 14 15 16 17 1 Mo -0.017333 -0.016924 -0.017333 -0.017114 0.101054 2 C 0.000008 -0.001391 0.000008 -0.001390 0.001132 3 O 0.000000 0.000039 0.000000 0.000038 -0.000644 4 C 0.000008 -0.000029 -0.001132 -0.000029 0.001428 5 O 0.000000 0.000000 0.000040 0.000000 -0.000685 6 C -0.001132 -0.000029 0.000008 -0.000029 0.001428 7 O 0.000040 0.000000 0.000000 0.000000 -0.000685 8 C -0.000372 0.000007 -0.000372 0.000007 0.001864 9 O 0.000013 0.000000 0.000013 0.000000 -0.000706 10 P 0.151231 0.151134 0.151231 0.000009 -0.003385 11 Cl 0.000000 0.000000 0.000000 -0.015411 0.150988 12 Cl 0.000000 0.000000 0.000000 -0.015411 0.150988 13 Cl 7.101220 -0.015341 -0.015438 0.000000 0.000011 14 Cl -0.015341 7.099255 -0.015341 0.000000 0.000009 15 Cl -0.015438 -0.015341 7.101220 0.000000 0.000011 16 Cl 0.000000 0.000000 0.000000 7.097766 0.151787 17 P 0.000011 0.000009 0.000011 0.151787 4.178960 Mulliken atomic charges: 1 1 Mo -0.160932 2 C 0.242034 3 O -0.028663 4 C 0.240419 5 O -0.029551 6 C 0.240419 7 O -0.029551 8 C 0.238172 9 O -0.030813 10 P 0.265758 11 Cl -0.203146 12 Cl -0.203146 13 Cl -0.202915 14 Cl -0.201389 15 Cl -0.202915 16 Cl -0.200225 17 P 0.266444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.160932 2 C 0.242034 3 O -0.028663 4 C 0.240419 5 O -0.029551 6 C 0.240419 7 O -0.029551 8 C 0.238172 9 O -0.030813 10 P 0.265758 11 Cl -0.203146 12 Cl -0.203146 13 Cl -0.202915 14 Cl -0.201389 15 Cl -0.202915 16 Cl -0.200225 17 P 0.266444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4909.1151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0285 Y= 0.3056 Z= -0.0001 Tot= 0.3070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.2032 YY= -161.8585 ZZ= -161.9202 XY= -0.0804 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8759 YY= 14.4688 ZZ= 14.4071 XY= -0.0804 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3276 YYY= -3.1375 ZZZ= -0.0031 XYY= -0.1696 XXY= 1.2454 XXZ= -0.0002 XZZ= 0.0540 YZZ= 6.2970 YYZ= 0.0024 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7719.8915 YYYY= -2010.5387 ZZZZ= -2008.3395 XXXY= -1.0006 XXXZ= 0.0002 YYYX= -0.0764 YYYZ= 0.0061 ZZZX= 0.0000 ZZZY= -0.0062 XXYY= -1587.0668 XXZZ= -1586.8834 YYZZ= -657.7275 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0163 N-N= 9.643871192510D+02 E-N=-3.313933642496D+03 KE= 4.993836144906D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2MB\C4Cl6Mo1O4P2\SCAN-USER-1\04-De c-2010\0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\trans Mo comple x LanL2MB (1st opt.)\\0,1\Mo,0.8827418502,0.3015910556,-0.0008098873\C ,0.3318267625,2.3355765008,0.0021703663\O,0.0201663892,3.4862363887,-0 .0003815375\C,-1.1480435264,-0.260630858,-0.0011806938\O,-2.2964601559 ,-0.5814894424,-0.0005979321\C,2.9196712007,0.8411295104,-0.0011806998 \O,4.0730370363,1.1437154336,-0.000597967\C,1.4334757333,-1.731726052, -0.0018242786\O,1.7453139271,-2.883044503,-0.0071744734\P,0.8885167697 ,0.2802749946,-2.4798544486\Cl,2.921495123,-0.3050889707,3.6300302183\ Cl,-0.5711817852,-1.2510385651,3.6300347263\Cl,2.9181744441,-0.2935326 289,-3.635183715\Cl,0.3518224279,2.2618932654,-3.7319886339\Cl,-0.5741 470575,-1.2393862858,-3.6351879764\Cl,0.3556130473,2.2478984986,3.7347 920155\P,0.8898849334,0.275223762,2.4789349369\\Version=EM64L-G09RevB. 01\State=1-A\HF=-617.5221191\RMSD=7.261e-09\RMSF=4.011e-04\Dipole=-0.0 314345,0.1160422,0.0114453\Quadrupole=10.7144638,10.7537138,-21.468177 6,-0.0114759,-0.0315271,0.1164032\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 7 minutes 30.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 4 06:57:05 2010.