Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47450/Gau-5328.inp -scrdir=/home/scan-user-1/run/47450/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 5329. 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 28-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.211368.cx1b/rwf ------------------------------------------- # opt=loose b3lyp/lanl2dz 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=3,11=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=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Trans optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -1.8042 -1.12587 0. C 0.2558 -1.12587 0. O 1.5758 -1.12587 0. C -1.8042 -1.12587 -2.06 O -1.8042 -1.12587 -3.38 C -1.8042 -1.12587 2.06 O -1.8042 -1.12587 3.38 C -3.8642 -1.12587 0. O -5.1842 -1.12587 0. P -1.8042 -3.46587 0. P -1.8042 1.21413 0. Cl -1.31142 1.89413 1.85913 Cl -0.44053 1.89413 -1.35632 Cl -3.66064 1.89413 -0.50281 Cl -3.16787 -4.14587 1.35632 Cl -2.29697 -4.14587 -1.85913 Cl 0.05225 -4.14587 0.50282 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(1,11) 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(10,15) 2.04 estimate D2E/DX2 ! ! R12 R(10,16) 2.04 estimate D2E/DX2 ! ! R13 R(10,17) 2.04 estimate D2E/DX2 ! ! R14 R(11,12) 2.04 estimate D2E/DX2 ! ! R15 R(11,13) 2.04 estimate D2E/DX2 ! ! R16 R(11,14) 2.04 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(2,1,11) 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(4,1,11) 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(6,1,11) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(8,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,15) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,16) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,17) 109.4712 estimate D2E/DX2 ! ! A16 A(15,10,16) 109.4712 estimate D2E/DX2 ! ! A17 A(15,10,17) 109.4713 estimate D2E/DX2 ! ! A18 A(16,10,17) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4713 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(2,1,10,15) 135.1549 estimate D2E/DX2 ! ! D2 D(2,1,10,16) -104.8451 estimate D2E/DX2 ! ! D3 D(2,1,10,17) 15.1549 estimate D2E/DX2 ! ! D4 D(4,1,10,15) -134.8451 estimate D2E/DX2 ! ! D5 D(4,1,10,16) -14.8451 estimate D2E/DX2 ! ! D6 D(4,1,10,17) 105.1549 estimate D2E/DX2 ! ! D7 D(6,1,10,15) 45.1549 estimate D2E/DX2 ! ! D8 D(6,1,10,16) 165.1549 estimate D2E/DX2 ! ! D9 D(6,1,10,17) -74.8451 estimate D2E/DX2 ! ! D10 D(8,1,10,15) -44.8451 estimate D2E/DX2 ! ! D11 D(8,1,10,16) 75.1549 estimate D2E/DX2 ! ! D12 D(8,1,10,17) -164.8451 estimate D2E/DX2 ! ! D13 D(15,10,11,12) 60.0001 estimate D2E/DX2 ! ! D14 D(15,10,11,13) -179.9999 estimate D2E/DX2 ! ! D15 D(15,10,11,14) -59.9999 estimate D2E/DX2 ! ! D16 D(16,10,11,12) -179.9999 estimate D2E/DX2 ! ! D17 D(16,10,11,13) -59.9999 estimate D2E/DX2 ! ! D18 D(16,10,11,14) 60.0001 estimate D2E/DX2 ! ! D19 D(17,10,11,12) -59.9999 estimate D2E/DX2 ! ! D20 D(17,10,11,13) 60.0001 estimate D2E/DX2 ! ! D21 D(17,10,11,14) -179.9999 estimate D2E/DX2 ! ! D22 D(2,1,11,12) -75.1548 estimate D2E/DX2 ! ! D23 D(2,1,11,13) 44.8452 estimate D2E/DX2 ! ! D24 D(2,1,11,14) 164.8452 estimate D2E/DX2 ! ! D25 D(4,1,11,12) -165.1548 estimate D2E/DX2 ! ! D26 D(4,1,11,13) -45.1548 estimate D2E/DX2 ! ! D27 D(4,1,11,14) 74.8452 estimate D2E/DX2 ! ! D28 D(6,1,11,12) 14.8452 estimate D2E/DX2 ! ! D29 D(6,1,11,13) 134.8452 estimate D2E/DX2 ! ! D30 D(6,1,11,14) -105.1548 estimate D2E/DX2 ! ! D31 D(8,1,11,12) 104.8452 estimate D2E/DX2 ! ! D32 D(8,1,11,13) -135.1548 estimate D2E/DX2 ! ! D33 D(8,1,11,14) -15.1548 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 -1.804196 -1.125874 0.000000 2 6 0 0.255804 -1.125874 0.000000 3 8 0 1.575804 -1.125874 0.000000 4 6 0 -1.804196 -1.125874 -2.060000 5 8 0 -1.804196 -1.125874 -3.380000 6 6 0 -1.804196 -1.125874 2.060000 7 8 0 -1.804196 -1.125874 3.380000 8 6 0 -3.864196 -1.125874 0.000000 9 8 0 -5.184196 -1.125874 0.000000 10 15 0 -1.804196 -3.465874 0.000000 11 15 0 -1.804196 1.214126 0.000000 12 17 0 -1.311423 1.894126 1.859133 13 17 0 -0.440526 1.894125 -1.356321 14 17 0 -3.660639 1.894125 -0.502812 15 17 0 -3.167868 -4.145874 1.356318 16 17 0 -2.296966 -4.145874 -1.859133 17 17 0 0.052246 -4.145874 0.502815 --------------------------------------------------------------------- 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 P 2.340000 3.117563 4.110961 3.117563 4.110961 12 Cl 3.580447 3.877238 4.573057 4.972206 6.067268 13 Cl 3.580447 3.383028 3.876286 3.387500 3.882688 14 Cl 3.580447 4.971091 6.065769 3.871900 4.565631 15 Cl 3.580446 4.762513 5.784671 4.759331 5.780373 16 Cl 3.580447 4.369601 5.251203 3.066524 3.417054 17 Cl 3.580447 3.068331 3.419715 4.374334 5.257664 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 P 3.117563 4.110961 3.117563 4.110961 4.680000 12 Cl 3.066525 3.417055 4.369603 5.251205 5.694629 13 Cl 4.759332 5.780374 4.762512 5.784670 5.694629 14 Cl 4.374332 5.257662 3.068330 3.419714 5.694629 15 Cl 3.387501 3.882691 3.383026 3.876283 2.040000 16 Cl 4.972206 6.067268 3.877240 4.573060 2.040000 17 Cl 3.871899 4.565629 4.971090 6.065768 2.040000 11 12 13 14 15 11 P 0.000000 12 Cl 2.040000 0.000000 13 Cl 2.040000 3.331306 0.000000 14 Cl 2.040000 3.331306 3.331307 0.000000 15 Cl 5.694629 6.338833 7.160893 6.338831 0.000000 16 Cl 5.694629 7.160894 6.338832 6.338833 3.331306 17 Cl 5.694629 6.338832 6.338832 7.160893 3.331307 16 17 16 Cl 0.000000 17 Cl 3.331306 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.521760 -1.922999 -0.522917 3 8 0 0.856092 -3.155212 -0.857989 4 6 0 -1.988119 -0.539429 0.000000 5 8 0 -3.262059 -0.885082 0.000000 6 6 0 1.988119 0.539429 0.000000 7 8 0 3.262059 0.885082 0.000000 8 6 0 -0.521760 1.922999 0.522917 9 8 0 -0.856092 3.155212 0.857989 10 15 0 0.155543 -0.573266 2.263354 11 15 0 -0.155543 0.573266 -2.263354 12 17 0 1.718328 0.766685 -3.046169 13 17 0 -1.164344 -0.888287 -3.267238 14 17 0 -1.156213 2.341170 -2.449835 15 17 0 1.164341 0.888288 3.267239 16 17 0 -1.718328 -0.766688 3.046168 17 17 0 1.156216 -2.341168 2.449836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954115 0.1625975 0.1625975 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1025.4666657972 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 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= 3240 NPrTT= 17458 LenC2= 3174 LenP2D= 12285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=85293400. 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 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.355801388 A.U. after 15 cycles Convg = 0.7412D-08 -V/T = 2.2203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25416 -19.25416 -19.25415 -19.25415 -10.36684 Alpha occ. eigenvalues -- -10.36684 -10.36684 -10.36683 -2.51622 -1.54478 Alpha occ. eigenvalues -- -1.54356 -1.54351 -1.09030 -1.08964 -1.08944 Alpha occ. eigenvalues -- -1.08943 -0.97650 -0.97514 -0.89997 -0.89989 Alpha occ. eigenvalues -- -0.89969 -0.89958 -0.67583 -0.66460 -0.62477 Alpha occ. eigenvalues -- -0.60227 -0.58704 -0.58704 -0.51528 -0.51490 Alpha occ. eigenvalues -- -0.51050 -0.51037 -0.50337 -0.48618 -0.47780 Alpha occ. eigenvalues -- -0.47584 -0.45270 -0.44372 -0.44251 -0.44164 Alpha occ. eigenvalues -- -0.44012 -0.43488 -0.42145 -0.42007 -0.41671 Alpha occ. eigenvalues -- -0.41593 -0.40575 -0.40569 -0.40551 -0.40087 Alpha occ. eigenvalues -- -0.38338 -0.38337 -0.38330 -0.38151 -0.37678 Alpha occ. eigenvalues -- -0.37603 -0.36893 -0.32621 -0.28903 -0.28307 Alpha occ. eigenvalues -- -0.28203 Alpha virt. eigenvalues -- -0.15418 -0.14880 -0.12410 -0.12320 -0.11691 Alpha virt. eigenvalues -- -0.11548 -0.07910 -0.07567 -0.07382 -0.06672 Alpha virt. eigenvalues -- -0.06654 -0.03524 -0.03301 -0.03227 -0.01541 Alpha virt. eigenvalues -- -0.00196 0.02072 0.02782 0.02807 0.07364 Alpha virt. eigenvalues -- 0.16365 0.20921 0.21274 0.21307 0.24749 Alpha virt. eigenvalues -- 0.26904 0.27131 0.27423 0.30893 0.30904 Alpha virt. eigenvalues -- 0.31909 0.35718 0.36108 0.37669 0.37994 Alpha virt. eigenvalues -- 0.38271 0.40801 0.40844 0.43467 0.45377 Alpha virt. eigenvalues -- 0.46214 0.47671 0.48044 0.49227 0.49542 Alpha virt. eigenvalues -- 0.50835 0.52681 0.53674 0.62216 0.62856 Alpha virt. eigenvalues -- 0.64643 0.64817 0.64826 0.64911 0.65222 Alpha virt. eigenvalues -- 0.65712 0.66018 0.68631 0.68855 0.70336 Alpha virt. eigenvalues -- 0.70662 0.72059 0.72721 0.74849 0.75462 Alpha virt. eigenvalues -- 0.75655 0.76525 0.77301 0.79128 0.79689 Alpha virt. eigenvalues -- 0.79820 0.80490 0.82041 0.82468 0.83489 Alpha virt. eigenvalues -- 0.84223 0.85361 0.85384 0.89438 0.90558 Alpha virt. eigenvalues -- 0.90780 1.12755 1.23055 1.23135 1.61725 Alpha virt. eigenvalues -- 1.73379 1.73447 1.76775 6.44504 6.82010 Alpha virt. eigenvalues -- 7.35159 7.97246 8.12893 8.50259 14.28377 Alpha virt. eigenvalues -- 17.65773 17.75085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.731756 -0.010535 0.003393 -0.010634 0.003370 -0.010634 2 C -0.010535 5.415035 0.517834 0.014974 -0.000565 0.016107 3 O 0.003393 0.517834 7.686764 -0.000565 0.000025 -0.000582 4 C -0.010634 0.014974 -0.000565 5.415150 0.517864 -0.012446 5 O 0.003370 -0.000565 0.000025 0.517864 7.686777 0.000030 6 C -0.010634 0.016107 -0.000582 -0.012446 0.000030 5.415149 7 O 0.003370 -0.000583 0.000025 0.000030 0.000000 0.517864 8 C -0.010536 -0.012442 0.000030 0.016107 -0.000583 0.014974 9 O 0.003393 0.000030 0.000000 -0.000582 0.000025 -0.000565 10 P -0.183870 -0.012940 -0.001468 -0.012898 -0.001470 -0.018390 11 P -0.183870 -0.018355 -0.001181 -0.018390 -0.001178 -0.012898 12 Cl -0.108572 0.000124 0.000073 -0.000084 -0.000001 -0.024123 13 Cl -0.110770 -0.007525 0.000167 -0.007364 0.000170 0.000243 14 Cl -0.108600 -0.000083 -0.000001 0.000107 0.000074 0.000649 15 Cl -0.110770 0.000238 -0.000002 0.000243 -0.000002 -0.007364 16 Cl -0.108572 0.000651 0.000002 -0.024123 -0.001847 -0.000084 17 Cl -0.108600 -0.024003 -0.001813 0.000649 0.000002 0.000107 7 8 9 10 11 12 1 Mo 0.003370 -0.010536 0.003393 -0.183870 -0.183870 -0.108572 2 C -0.000583 -0.012442 0.000030 -0.012940 -0.018355 0.000124 3 O 0.000025 0.000030 0.000000 -0.001468 -0.001181 0.000073 4 C 0.000030 0.016107 -0.000582 -0.012898 -0.018390 -0.000084 5 O 0.000000 -0.000583 0.000025 -0.001470 -0.001178 -0.000001 6 C 0.517864 0.014974 -0.000565 -0.018390 -0.012898 -0.024123 7 O 7.686777 -0.000565 0.000025 -0.001178 -0.001470 -0.001847 8 C -0.000565 5.415036 0.517834 -0.018355 -0.012940 0.000651 9 O 0.000025 0.517834 7.686764 -0.001181 -0.001468 0.000002 10 P -0.001178 -0.018355 -0.001181 4.733064 -0.009184 0.000353 11 P -0.001470 -0.012940 -0.001468 -0.009184 4.733064 0.128911 12 Cl -0.001847 0.000651 0.000002 0.000353 0.128911 7.143318 13 Cl -0.000002 0.000238 -0.000002 0.000339 0.119457 -0.044664 14 Cl 0.000002 -0.024003 -0.001813 0.000352 0.128782 -0.045124 15 Cl 0.000170 -0.007525 0.000167 0.119457 0.000339 -0.000003 16 Cl -0.000001 0.000124 0.000073 0.128911 0.000353 0.000000 17 Cl 0.000074 -0.000083 -0.000001 0.128782 0.000352 -0.000003 13 14 15 16 17 1 Mo -0.110770 -0.108600 -0.110770 -0.108572 -0.108600 2 C -0.007525 -0.000083 0.000238 0.000651 -0.024003 3 O 0.000167 -0.000001 -0.000002 0.000002 -0.001813 4 C -0.007364 0.000107 0.000243 -0.024123 0.000649 5 O 0.000170 0.000074 -0.000002 -0.001847 0.000002 6 C 0.000243 0.000649 -0.007364 -0.000084 0.000107 7 O -0.000002 0.000002 0.000170 -0.000001 0.000074 8 C 0.000238 -0.024003 -0.007525 0.000124 -0.000083 9 O -0.000002 -0.001813 0.000167 0.000073 -0.000001 10 P 0.000339 0.000352 0.119457 0.128911 0.128782 11 P 0.119457 0.128782 0.000339 0.000353 0.000352 12 Cl -0.044664 -0.045124 -0.000003 0.000000 -0.000003 13 Cl 7.144923 -0.044657 0.000000 -0.000003 -0.000003 14 Cl -0.044657 7.143392 -0.000003 -0.000003 0.000000 15 Cl 0.000000 -0.000003 7.144923 -0.044664 -0.044657 16 Cl -0.000003 -0.000003 -0.044664 7.143318 -0.045124 17 Cl -0.000003 0.000000 -0.044657 -0.045124 7.143391 Mulliken atomic charges: 1 1 Mo 0.320682 2 C 0.122038 3 O -0.202699 4 C 0.121965 5 O -0.202690 6 C 0.121965 7 O -0.202690 8 C 0.122038 9 O -0.202699 10 P 0.149677 11 P 0.149677 12 Cl -0.049012 13 Cl -0.050548 14 Cl -0.049071 15 Cl -0.050548 16 Cl -0.049012 17 Cl -0.049071 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.320682 2 C 0.122038 3 O -0.202699 4 C 0.121965 5 O -0.202690 6 C 0.121965 7 O -0.202690 8 C 0.122038 9 O -0.202699 10 P 0.149677 11 P 0.149677 12 Cl -0.049012 13 Cl -0.050548 14 Cl -0.049071 15 Cl -0.050548 16 Cl -0.049012 17 Cl -0.049071 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4170.8424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.5119 YY= -178.1650 ZZ= -157.9398 XY= -0.4027 XZ= 1.3763 YZ= -5.6756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6396 YY= -6.2928 ZZ= 13.9324 XY= -0.4027 XZ= 1.3763 YZ= -5.6756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2224.6071 YYYY= -2361.4713 ZZZZ= -4731.6704 XXXY= -38.3722 XXXZ= -102.0770 YYYX= 77.0336 YYYZ= 300.8406 ZZZX= -89.7430 ZZZY= 335.0615 XXYY= -719.1370 XXZZ= -1132.7629 YYZZ= -1172.3840 XXYZ= 116.1523 YYXZ= -13.4081 ZZXY= 12.8445 N-N= 1.025466665797D+03 E-N=-3.453605151999D+03 KE= 5.108040501656D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3174 LenP2D= 12285. 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 -0.000000038 0.000000000 -0.000000037 2 6 0.160342060 0.003846230 -0.000128052 3 8 -0.169119765 0.001038708 -0.000196346 4 6 0.000167518 0.003892016 -0.160387197 5 8 0.000208572 0.001057669 0.169140889 6 6 -0.000167516 -0.003892017 0.160387350 7 8 -0.000208573 -0.001057666 -0.169141026 8 6 -0.160341902 -0.003846230 0.000128053 9 8 0.169119624 -0.001038711 0.000196345 10 15 0.000496344 0.061538836 -0.000478780 11 15 -0.000496319 -0.061538835 0.000478802 12 17 0.014920694 0.042099695 0.050784315 13 17 0.038427716 0.038736080 -0.038206018 14 17 -0.050699138 0.042079780 -0.015205351 15 17 -0.038427783 -0.038736080 0.038205955 16 17 -0.014920604 -0.042099706 -0.050784343 17 17 0.050699109 -0.042079769 0.015205441 ------------------------------------------------------------------- Cartesian Forces: Max 0.169141026 RMS 0.070306549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169141026 RMS 0.045459925 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 --- 0.30384 0.61931 0.61931 0.61931 0.61931 RFO step: Lambda=-2.40684992D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.07324820 RMS(Int)= 0.00088710 Iteration 2 RMS(Cart)= 0.00093818 RMS(Int)= 0.00031497 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00031497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.00878 0.00000 -0.01085 -0.01085 3.88199 R2 3.89284 -0.00875 0.00000 -0.01082 -0.01082 3.88201 R3 3.89284 -0.00875 0.00000 -0.01082 -0.01082 3.88201 R4 3.89284 -0.00878 0.00000 -0.01085 -0.01085 3.88199 R5 4.42196 0.06138 0.00000 0.07850 0.07850 4.50045 R6 4.42196 0.06138 0.00000 0.07850 0.07850 4.50045 R7 2.49444 -0.16912 0.00000 -0.09612 -0.09612 2.39832 R8 2.49444 -0.16914 0.00000 -0.09613 -0.09613 2.39831 R9 2.49444 -0.16914 0.00000 -0.09613 -0.09613 2.39831 R10 2.49444 -0.16912 0.00000 -0.09612 -0.09612 2.39832 R11 3.85504 0.06401 0.00000 0.05745 0.05745 3.91250 R12 3.85504 0.06391 0.00000 0.05737 0.05737 3.91241 R13 3.85504 0.06391 0.00000 0.05737 0.05737 3.91241 R14 3.85504 0.06391 0.00000 0.05737 0.05737 3.91241 R15 3.85504 0.06401 0.00000 0.05745 0.05745 3.91250 R16 3.85504 0.06391 0.00000 0.05737 0.05737 3.91241 A1 1.57080 -0.00037 0.00000 -0.00053 -0.00060 1.57019 A2 1.57080 0.00037 0.00000 0.00053 0.00060 1.57140 A3 1.57080 0.01079 0.00000 0.01075 0.01075 1.58154 A4 1.57080 -0.01079 0.00000 -0.01075 -0.01075 1.56005 A5 1.57080 0.00037 0.00000 0.00053 0.00060 1.57140 A6 1.57080 0.01090 0.00000 0.01085 0.01085 1.58165 A7 1.57080 -0.01090 0.00000 -0.01085 -0.01085 1.55994 A8 1.57080 -0.00037 0.00000 -0.00053 -0.00060 1.57019 A9 1.57080 -0.01090 0.00000 -0.01085 -0.01085 1.55994 A10 1.57080 0.01090 0.00000 0.01085 0.01085 1.58165 A11 1.57080 -0.01079 0.00000 -0.01075 -0.01075 1.56005 A12 1.57080 0.01079 0.00000 0.01075 0.01075 1.58154 A13 1.91063 0.03205 0.00000 0.03141 0.03076 1.94140 A14 1.91063 0.04431 0.00000 0.04439 0.04348 1.95411 A15 1.91063 0.04421 0.00000 0.04429 0.04338 1.95402 A16 1.91063 -0.03909 0.00000 -0.03945 -0.04005 1.87059 A17 1.91063 -0.03906 0.00000 -0.03942 -0.04002 1.87062 A18 1.91063 -0.04241 0.00000 -0.04122 -0.04231 1.86833 A19 1.91063 0.04431 0.00000 0.04439 0.04348 1.95411 A20 1.91063 0.03205 0.00000 0.03141 0.03076 1.94140 A21 1.91063 0.04421 0.00000 0.04429 0.04338 1.95402 A22 1.91063 -0.03909 0.00000 -0.03945 -0.04005 1.87059 A23 1.91063 -0.04241 0.00000 -0.04122 -0.04231 1.86833 A24 1.91063 -0.03906 0.00000 -0.03942 -0.04002 1.87062 A25 3.14159 0.00258 0.00000 0.00471 0.00471 3.14630 A26 3.14159 0.00261 0.00000 0.00475 0.00475 3.14634 A27 3.14159 -0.00261 0.00000 -0.00475 -0.00475 3.13684 A28 3.14159 -0.00258 0.00000 -0.00471 -0.00471 3.13688 A29 3.14159 -0.00039 0.00000 -0.00071 -0.00071 3.14088 A30 3.14159 0.00037 0.00000 0.00067 0.00067 3.14226 A31 3.14159 0.00037 0.00000 0.00067 0.00067 3.14226 A32 3.14159 -0.00039 0.00000 -0.00071 -0.00071 3.14088 D1 2.35890 0.00018 0.00000 0.00026 0.00023 2.35913 D2 -1.82989 -0.00094 0.00000 -0.00164 -0.00172 -1.83161 D3 0.26450 0.00132 0.00000 0.00218 0.00221 0.26671 D4 -2.35349 -0.00019 0.00000 -0.00028 -0.00025 -2.35374 D5 -0.25910 -0.00131 0.00000 -0.00217 -0.00220 -0.26130 D6 1.83530 0.00095 0.00000 0.00165 0.00172 1.83702 D7 0.78810 -0.00019 0.00000 -0.00028 -0.00025 0.78785 D8 2.88250 -0.00131 0.00000 -0.00217 -0.00220 2.88029 D9 -1.30629 0.00095 0.00000 0.00165 0.00172 -1.30457 D10 -0.78269 0.00018 0.00000 0.00026 0.00023 -0.78246 D11 1.31170 -0.00094 0.00000 -0.00164 -0.00172 1.30998 D12 -2.87709 0.00132 0.00000 0.00218 0.00221 -2.87488 D13 1.04720 0.00112 0.00000 0.00190 0.00195 1.04915 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.04720 -0.00114 0.00000 -0.00192 -0.00198 -1.04917 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04720 -0.00112 0.00000 -0.00190 -0.00195 -1.04914 D18 1.04720 -0.00226 0.00000 -0.00382 -0.00393 1.04327 D19 -1.04720 0.00226 0.00000 0.00382 0.00393 -1.04327 D20 1.04720 0.00114 0.00000 0.00192 0.00198 1.04918 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.31170 0.00094 0.00000 0.00164 0.00172 -1.30998 D23 0.78270 -0.00018 0.00000 -0.00026 -0.00023 0.78246 D24 2.87709 -0.00132 0.00000 -0.00218 -0.00221 2.87488 D25 -2.88249 0.00131 0.00000 0.00217 0.00220 -2.88029 D26 -0.78810 0.00019 0.00000 0.00028 0.00025 -0.78785 D27 1.30630 -0.00095 0.00000 -0.00165 -0.00172 1.30457 D28 0.25910 0.00131 0.00000 0.00217 0.00220 0.26130 D29 2.35349 0.00019 0.00000 0.00028 0.00025 2.35375 D30 -1.83530 -0.00095 0.00000 -0.00165 -0.00172 -1.83702 D31 1.82989 0.00094 0.00000 0.00164 0.00172 1.83161 D32 -2.35890 -0.00018 0.00000 -0.00026 -0.00023 -2.35913 D33 -0.26450 -0.00132 0.00000 -0.00218 -0.00221 -0.26671 Item Value Threshold Converged? Maximum Force 0.169141 0.002500 NO RMS Force 0.045460 0.001667 NO Maximum Displacement 0.262312 0.010000 NO RMS Displacement 0.073701 0.006667 NO Predicted change in Energy=-9.972080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804195 -1.125874 -0.000001 2 6 0 0.249987 -1.108222 -0.000537 3 8 0 1.519012 -1.091342 -0.001561 4 6 0 -1.803644 -1.108056 -2.054197 5 8 0 -1.802655 -1.091022 -3.323214 6 6 0 -1.804747 -1.143692 2.054196 7 8 0 -1.805748 -1.160726 3.323212 8 6 0 -3.858377 -1.143526 0.000535 9 8 0 -5.127402 -1.160406 0.001572 10 15 0 -1.809327 -3.507401 0.005189 11 15 0 -1.799063 1.255653 -0.005190 12 17 0 -1.301815 2.032935 1.848173 13 17 0 -0.429174 1.999581 -1.367741 14 17 0 -3.649805 2.032665 -0.512523 15 17 0 -3.179219 -4.251329 1.367737 16 17 0 -2.306572 -4.284684 -1.848175 17 17 0 0.041414 -4.284413 0.512525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054258 0.000000 3 O 3.323387 1.269138 0.000000 4 C 2.054274 2.904293 3.905590 0.000000 5 O 3.323396 3.905613 4.697536 1.269131 0.000000 6 C 2.054274 2.906048 3.908484 4.108548 5.377668 7 O 3.323396 3.908466 4.702442 5.377668 6.646792 8 C 2.054258 4.108516 5.377643 2.906048 3.908460 9 O 3.323387 5.377643 6.646774 3.908491 4.702442 10 P 2.381538 3.161782 4.112813 3.161955 4.113052 11 P 2.381538 3.128343 4.064236 3.128189 4.064010 12 Cl 3.694078 3.961400 4.597792 5.034496 6.062441 13 Cl 3.678296 3.462506 3.900728 3.466669 3.906680 14 Cl 3.693958 5.033456 6.061119 3.955907 4.590138 15 Cl 3.678296 4.848788 5.825278 4.845824 5.821296 16 Cl 3.694078 4.476569 5.314368 3.222786 3.553752 17 Cl 3.693958 3.224116 3.555740 4.481244 5.320830 6 7 8 9 10 6 C 0.000000 7 O 1.269131 0.000000 8 C 2.904293 3.905607 0.000000 9 O 3.905583 4.697518 1.269138 0.000000 10 P 3.128189 4.064010 3.128343 4.064237 0.000000 11 P 3.161955 4.113052 3.161782 4.112813 4.763076 12 Cl 3.222786 3.553754 4.476570 5.314366 5.860843 13 Cl 4.845825 5.821300 4.848787 5.825280 5.840942 14 Cl 4.481242 5.320823 3.224116 3.555741 5.860692 15 Cl 3.466670 3.906678 3.462504 3.900722 2.070403 16 Cl 5.034496 6.062440 3.961402 4.597800 2.070357 17 Cl 3.955905 4.590141 5.033456 6.061118 2.070357 11 12 13 14 15 11 P 0.000000 12 Cl 2.070357 0.000000 13 Cl 2.070403 3.332374 0.000000 14 Cl 2.070357 3.329556 3.332410 0.000000 15 Cl 5.840942 6.576279 7.356593 6.576124 0.000000 16 Cl 5.860844 7.388155 6.576277 6.595236 3.332374 17 Cl 5.860692 6.595234 6.576126 7.387916 3.332410 16 17 16 Cl 0.000000 17 Cl 3.329556 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000001 0.000000 2 6 0 -0.029776 1.458624 1.446204 3 8 0 -0.054151 2.360165 2.339143 4 6 0 -0.030060 1.446785 -1.458065 5 8 0 -0.054660 2.340971 -2.358354 6 6 0 0.030060 -1.446783 1.458065 7 8 0 0.054660 -2.340978 2.358345 8 6 0 0.029776 -1.458623 -1.446204 9 8 0 0.054150 -2.360173 -2.339134 10 15 0 2.381504 0.012673 -0.000107 11 15 0 -2.381504 -0.012672 0.000107 12 17 0 -3.150651 -0.971278 1.666200 13 17 0 -3.141608 1.913154 -0.002537 14 17 0 -3.150591 -0.975888 -1.663353 15 17 0 3.141608 -1.913153 0.002534 16 17 0 3.150652 0.971283 -1.666198 17 17 0 3.150591 0.975886 1.663354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2998893 0.1544493 0.1543765 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1020.2017956860 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 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= 3240 NPrTT= 17458 LenC2= 3174 LenP2D= 12305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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=85293400. 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 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.458010419 A.U. after 16 cycles Convg = 0.6866D-08 -V/T = 2.2199 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3174 LenP2D= 12305. 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 0.000000513 -0.000000037 -0.000000531 2 6 0.124648618 0.003487740 -0.000125561 3 8 -0.129684551 -0.001333466 0.000034599 4 6 0.000132494 0.003539623 -0.124636660 5 8 -0.000031979 -0.001341630 0.129676449 6 6 -0.000134683 -0.003539552 0.124636584 7 8 0.000033641 0.001341589 -0.129676407 8 6 -0.124648637 -0.003487670 0.000127875 9 8 0.129684600 0.001333424 -0.000036369 10 15 0.001520619 0.058703060 -0.001536703 11 15 -0.001520671 -0.058703075 0.001536729 12 17 0.011744916 0.032273024 0.039632943 13 17 0.030231751 0.030225893 -0.030087255 14 17 -0.039581725 0.032244561 -0.011974200 15 17 -0.030231784 -0.030225892 0.030087196 16 17 -0.011744832 -0.032273038 -0.039632959 17 17 0.039581710 -0.032244553 0.011974269 ------------------------------------------------------------------- Cartesian Forces: Max 0.129684600 RMS 0.054742727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.129690854 RMS 0.034010154 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-01 DEPred=-9.97D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0040D-01 Trust test= 1.02D+00 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)= 0.14317276 RMS(Int)= 0.00339137 Iteration 2 RMS(Cart)= 0.00352226 RMS(Int)= 0.00154284 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00154283 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88199 -0.00502 -0.02170 0.00000 -0.02170 3.86028 R2 3.88201 -0.00502 -0.02164 0.00000 -0.02164 3.86037 R3 3.88201 -0.00502 -0.02164 0.00000 -0.02164 3.86037 R4 3.88199 -0.00502 -0.02170 0.00000 -0.02170 3.86028 R5 4.50045 0.03604 0.15699 0.00000 0.15699 4.65744 R6 4.50045 0.03604 0.15699 0.00000 0.15699 4.65744 R7 2.39832 -0.12969 -0.19223 0.00000 -0.19223 2.20609 R8 2.39831 -0.12968 -0.19226 0.00000 -0.19226 2.20605 R9 2.39831 -0.12968 -0.19226 0.00000 -0.19226 2.20605 R10 2.39832 -0.12969 -0.19223 0.00000 -0.19223 2.20609 R11 3.91250 0.05067 0.11491 0.00000 0.11491 4.02740 R12 3.91241 0.05042 0.11473 0.00000 0.11473 4.02714 R13 3.91241 0.05042 0.11473 0.00000 0.11473 4.02714 R14 3.91241 0.05042 0.11473 0.00000 0.11473 4.02714 R15 3.91250 0.05067 0.11491 0.00000 0.11491 4.02740 R16 3.91241 0.05042 0.11473 0.00000 0.11473 4.02714 A1 1.57019 -0.00017 -0.00121 0.00000 -0.00163 1.56857 A2 1.57140 0.00017 0.00121 0.00000 0.00163 1.57303 A3 1.58154 0.00473 0.02150 0.00000 0.02148 1.60303 A4 1.56005 -0.00473 -0.02150 0.00000 -0.02148 1.53856 A5 1.57140 0.00017 0.00121 0.00000 0.00163 1.57303 A6 1.58165 0.00482 0.02171 0.00000 0.02169 1.60334 A7 1.55994 -0.00482 -0.02171 0.00000 -0.02169 1.53825 A8 1.57019 -0.00017 -0.00121 0.00000 -0.00163 1.56857 A9 1.55994 -0.00482 -0.02171 0.00000 -0.02169 1.53825 A10 1.58165 0.00482 0.02171 0.00000 0.02169 1.60334 A11 1.56005 -0.00473 -0.02150 0.00000 -0.02148 1.53856 A12 1.58154 0.00473 0.02150 0.00000 0.02148 1.60303 A13 1.94140 0.02171 0.06152 0.00000 0.05830 1.99970 A14 1.95411 0.02683 0.08696 0.00000 0.08224 2.03635 A15 1.95402 0.02674 0.08677 0.00000 0.08205 2.03607 A16 1.87059 -0.02657 -0.08009 0.00000 -0.08276 1.78783 A17 1.87062 -0.02654 -0.08003 0.00000 -0.08268 1.78793 A18 1.86833 -0.02815 -0.08461 0.00000 -0.08972 1.77861 A19 1.95411 0.02683 0.08696 0.00000 0.08224 2.03635 A20 1.94140 0.02171 0.06152 0.00000 0.05830 1.99970 A21 1.95402 0.02674 0.08677 0.00000 0.08205 2.03607 A22 1.87059 -0.02657 -0.08009 0.00000 -0.08276 1.78783 A23 1.86833 -0.02815 -0.08461 0.00000 -0.08972 1.77861 A24 1.87062 -0.02654 -0.08004 0.00000 -0.08268 1.78793 A25 3.14630 0.00094 0.00942 0.00000 0.00942 3.15572 A26 3.14634 0.00095 0.00950 0.00000 0.00950 3.15584 A27 3.13684 -0.00095 -0.00950 0.00000 -0.00950 3.12734 A28 3.13688 -0.00094 -0.00942 0.00000 -0.00942 3.12746 A29 3.14088 -0.00013 -0.00143 0.00000 -0.00143 3.13945 A30 3.14226 0.00012 0.00133 0.00000 0.00133 3.14359 A31 3.14226 0.00012 0.00133 0.00000 0.00133 3.14359 A32 3.14088 -0.00013 -0.00143 0.00000 -0.00143 3.13945 D1 2.35913 0.00002 0.00047 0.00000 0.00033 2.35946 D2 -1.83161 -0.00065 -0.00343 0.00000 -0.00381 -1.83541 D3 0.26671 0.00072 0.00442 0.00000 0.00452 0.27124 D4 -2.35374 -0.00004 -0.00051 0.00000 -0.00037 -2.35411 D5 -0.26130 -0.00072 -0.00441 0.00000 -0.00450 -0.26580 D6 1.83702 0.00066 0.00345 0.00000 0.00383 1.84085 D7 0.78785 -0.00004 -0.00051 0.00000 -0.00037 0.78748 D8 2.88029 -0.00072 -0.00441 0.00000 -0.00450 2.87579 D9 -1.30457 0.00066 0.00345 0.00000 0.00383 -1.30074 D10 -0.78246 0.00002 0.00047 0.00000 0.00033 -0.78214 D11 1.30998 -0.00065 -0.00343 0.00000 -0.00381 1.30618 D12 -2.87488 0.00072 0.00442 0.00000 0.00452 -2.87036 D13 1.04915 0.00068 0.00390 0.00000 0.00413 1.05328 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.04917 -0.00070 -0.00396 0.00000 -0.00420 -1.05337 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04914 -0.00068 -0.00390 0.00000 -0.00413 -1.05328 D18 1.04327 -0.00138 -0.00785 0.00000 -0.00833 1.03494 D19 -1.04327 0.00138 0.00785 0.00000 0.00833 -1.03494 D20 1.04918 0.00070 0.00396 0.00000 0.00420 1.05337 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.30998 0.00065 0.00343 0.00000 0.00381 -1.30618 D23 0.78246 -0.00002 -0.00047 0.00000 -0.00033 0.78214 D24 2.87488 -0.00072 -0.00442 0.00000 -0.00452 2.87036 D25 -2.88029 0.00072 0.00441 0.00000 0.00450 -2.87579 D26 -0.78785 0.00004 0.00051 0.00000 0.00037 -0.78748 D27 1.30457 -0.00066 -0.00345 0.00000 -0.00383 1.30075 D28 0.26130 0.00072 0.00441 0.00000 0.00450 0.26580 D29 2.35375 0.00004 0.00051 0.00000 0.00037 2.35412 D30 -1.83702 -0.00066 -0.00345 0.00000 -0.00383 -1.84085 D31 1.83161 0.00065 0.00343 0.00000 0.00381 1.83542 D32 -2.35913 -0.00002 -0.00047 0.00000 -0.00033 -2.35946 D33 -0.26671 -0.00072 -0.00442 0.00000 -0.00452 -0.27123 Item Value Threshold Converged? Maximum Force 0.129691 0.002500 NO RMS Force 0.034010 0.001667 NO Maximum Displacement 0.510652 0.010000 NO RMS Displacement 0.144891 0.006667 NO Predicted change in Energy=-1.097778D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804190 -1.125874 -0.000006 2 6 0 0.237869 -1.071853 -0.001542 3 8 0 1.404318 -1.024507 -0.004388 4 6 0 -1.802610 -1.071342 -2.042099 5 8 0 -1.799864 -1.023564 -3.208512 6 6 0 -1.805770 -1.180407 2.042087 7 8 0 -1.808617 -1.228182 3.208499 8 6 0 -3.846249 -1.179896 0.001529 9 8 0 -5.012698 -1.227238 0.004482 10 15 0 -1.818434 -3.590405 0.014398 11 15 0 -1.789946 1.338656 -0.014410 12 17 0 -1.285281 2.303160 1.817668 13 17 0 -0.410707 2.209009 -1.386358 14 17 0 -3.619602 2.302398 -0.529219 15 17 0 -3.197675 -4.460758 1.386344 16 17 0 -2.323096 -4.554909 -1.817681 17 17 0 0.011221 -4.554146 0.529210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.042774 0.000000 3 O 3.210112 1.167413 0.000000 4 C 2.042821 2.885729 3.799848 0.000000 5 O 3.210139 3.799913 4.531356 1.167394 0.000000 6 C 2.042821 2.892173 3.810122 4.085643 5.252943 7 O 3.210139 3.810105 4.548304 5.252943 6.420278 8 C 2.042774 4.085549 5.252870 2.892173 3.810052 9 O 3.210112 5.252870 6.420224 3.810179 4.548309 10 P 2.464614 3.251421 4.119504 3.251939 4.120214 11 P 2.464614 3.150040 3.973407 3.149567 3.972715 12 Cl 3.915544 4.125558 4.650505 5.152931 6.049328 13 Cl 3.871074 3.619727 3.957245 3.623271 3.962262 14 Cl 3.915206 5.152097 6.048431 4.119755 4.642421 15 Cl 3.871074 5.021341 5.909340 5.018821 5.906003 16 Cl 3.915544 4.689198 5.444757 3.529379 3.831264 17 Cl 3.915206 3.529792 3.831944 4.693777 5.451203 6 7 8 9 10 6 C 0.000000 7 O 1.167394 0.000000 8 C 2.885729 3.799859 0.000000 9 O 3.799791 4.531210 1.167413 0.000000 10 P 3.149567 3.972716 3.150040 3.973409 0.000000 11 P 3.251939 4.120212 3.251421 4.119503 4.929227 12 Cl 3.529379 3.831275 4.689200 5.444722 6.186286 13 Cl 5.018822 5.906026 5.021340 5.909362 6.130009 14 Cl 4.693776 5.451165 3.529792 3.831956 6.185859 15 Cl 3.623272 3.962231 3.619726 3.957209 2.131210 16 Cl 5.152931 6.049321 4.125560 4.650552 2.131071 17 Cl 4.119754 4.642460 5.152096 6.048423 2.131072 11 12 13 14 15 11 P 0.000000 12 Cl 2.131071 0.000000 13 Cl 2.131210 3.322579 0.000000 14 Cl 2.131072 3.310126 3.322712 0.000000 15 Cl 6.130009 7.042292 7.742148 7.041852 0.000000 16 Cl 6.186287 7.831088 7.042291 7.096741 3.322578 17 Cl 6.185858 7.096738 7.041853 7.830412 3.322712 16 17 16 Cl 0.000000 17 Cl 3.310126 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000005 0.000000 2 6 0 -0.084923 1.452148 1.434223 3 8 0 -0.149947 2.282658 2.252072 4 6 0 -0.085735 1.434944 -1.451454 5 8 0 -0.151360 2.255514 -2.279203 6 6 0 0.085735 -1.434934 1.451454 7 8 0 0.151358 -2.255575 2.279131 8 6 0 0.084924 -1.452138 -1.434224 9 8 0 0.149946 -2.282723 -2.251997 10 15 0 2.464396 0.032732 -0.000338 11 15 0 -2.464396 -0.032721 0.000338 12 17 0 -3.408328 -0.981968 1.658466 13 17 0 -3.376368 1.893499 -0.005925 14 17 0 -3.408101 -0.992852 -1.651643 15 17 0 3.376368 -1.893489 0.005922 16 17 0 3.408329 0.981981 -1.658464 17 17 0 3.408100 0.992860 1.651644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3103998 0.1399328 0.1397331 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.8990716436 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3168 LenP2D= 12315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.556313181 A.U. after 14 cycles Convg = 0.5516D-08 -V/T = 2.2176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3168 LenP2D= 12315. 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 0.000004811 -0.000000378 -0.000005078 2 6 -0.012029983 -0.000995065 0.000113485 3 8 0.016337222 0.000263017 -0.000001677 4 6 -0.000107727 -0.000994927 0.012085148 5 8 0.000002499 0.000268013 -0.016377230 6 6 0.000099674 0.000995269 -0.012085847 7 8 0.000000590 -0.000268134 0.016377623 8 6 0.012030160 0.000995417 -0.000104943 9 8 -0.016337103 -0.000263127 -0.000001607 10 15 0.002703897 0.046912494 -0.002733500 11 15 -0.002704211 -0.046912584 0.002733774 12 17 0.007327959 0.016414814 0.023775076 13 17 0.018125139 0.015480655 -0.018045136 14 17 -0.023736850 0.016402508 -0.007467612 15 17 -0.018125072 -0.015480643 0.018045021 16 17 -0.007327873 -0.016414825 -0.023775116 17 17 0.023736867 -0.016402503 0.007467620 ------------------------------------------------------------------- Cartesian Forces: Max 0.046912584 RMS 0.014969329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029664533 RMS 0.009252585 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 0.02752 Eigenvalues --- 0.03451 0.03567 0.03659 0.03769 0.06408 Eigenvalues --- 0.06408 0.10113 0.14149 0.14634 0.15471 Eigenvalues --- 0.15471 0.15471 0.15595 0.19043 0.19594 Eigenvalues --- 0.23541 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25040 Eigenvalues --- 0.27588 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61931 0.61931 0.76882 RFO step: Lambda=-2.04269850D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06980. Iteration 1 RMS(Cart)= 0.04546626 RMS(Int)= 0.00035593 Iteration 2 RMS(Cart)= 0.00075455 RMS(Int)= 0.00014777 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00014776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86028 0.00429 -0.00151 0.02722 0.02571 3.88599 R2 3.86037 0.00427 -0.00151 0.02713 0.02562 3.88599 R3 3.86037 0.00427 -0.00151 0.02713 0.02562 3.88599 R4 3.86028 0.00429 -0.00151 0.02722 0.02570 3.88599 R5 4.65744 0.00137 0.01096 -0.00141 0.00955 4.66699 R6 4.65744 0.00137 0.01096 -0.00141 0.00955 4.66699 R7 2.20609 0.01633 -0.01342 0.02807 0.01465 2.22074 R8 2.20605 0.01637 -0.01342 0.02814 0.01472 2.22077 R9 2.20605 0.01637 -0.01342 0.02814 0.01472 2.22077 R10 2.20609 0.01633 -0.01342 0.02807 0.01465 2.22075 R11 4.02740 0.02966 0.00802 0.09296 0.10098 4.12838 R12 4.02714 0.02961 0.00801 0.09280 0.10081 4.12795 R13 4.02714 0.02960 0.00801 0.09280 0.10080 4.12795 R14 4.02714 0.02961 0.00801 0.09280 0.10081 4.12795 R15 4.02740 0.02966 0.00802 0.09296 0.10098 4.12838 R16 4.02714 0.02960 0.00801 0.09279 0.10080 4.12795 A1 1.56857 0.00018 -0.00011 0.00093 0.00077 1.56934 A2 1.57303 -0.00018 0.00011 -0.00092 -0.00076 1.57227 A3 1.60303 -0.00205 0.00150 -0.00822 -0.00672 1.59631 A4 1.53856 0.00205 -0.00150 0.00822 0.00672 1.54529 A5 1.57303 -0.00018 0.00011 -0.00092 -0.00076 1.57227 A6 1.60334 -0.00205 0.00151 -0.00822 -0.00670 1.59664 A7 1.53825 0.00205 -0.00151 0.00822 0.00671 1.54496 A8 1.56857 0.00018 -0.00011 0.00090 0.00074 1.56931 A9 1.53825 0.00205 -0.00151 0.00822 0.00671 1.54496 A10 1.60334 -0.00205 0.00151 -0.00822 -0.00671 1.59663 A11 1.53856 0.00205 -0.00150 0.00822 0.00672 1.54529 A12 1.60303 -0.00205 0.00150 -0.00822 -0.00673 1.59630 A13 1.99970 0.00619 0.00407 0.02015 0.02393 2.02363 A14 2.03635 0.00547 0.00574 0.02010 0.02537 2.06173 A15 2.03607 0.00547 0.00573 0.02002 0.02528 2.06135 A16 1.78783 -0.00716 -0.00578 -0.02684 -0.03285 1.75498 A17 1.78793 -0.00716 -0.00577 -0.02696 -0.03296 1.75498 A18 1.77861 -0.00639 -0.00626 -0.01920 -0.02596 1.75264 A19 2.03635 0.00547 0.00574 0.02010 0.02537 2.06173 A20 1.99970 0.00619 0.00407 0.02015 0.02393 2.02363 A21 2.03607 0.00547 0.00573 0.02002 0.02528 2.06135 A22 1.78783 -0.00716 -0.00578 -0.02684 -0.03285 1.75498 A23 1.77861 -0.00639 -0.00626 -0.01920 -0.02596 1.75265 A24 1.78793 -0.00716 -0.00577 -0.02696 -0.03296 1.75498 A25 3.15572 -0.00087 0.00066 -0.02153 -0.02087 3.13485 A26 3.15584 -0.00088 0.00066 -0.02171 -0.02105 3.13479 A27 3.12734 0.00088 -0.00066 0.02171 0.02105 3.14839 A28 3.12746 0.00087 -0.00066 0.02153 0.02087 3.14834 A29 3.13945 0.00006 -0.00010 0.00162 0.00152 3.14097 A30 3.14359 -0.00006 0.00009 -0.00158 -0.00149 3.14211 A31 3.14359 -0.00007 0.00009 -0.00179 -0.00170 3.14190 A32 3.13945 0.00007 -0.00010 0.00184 0.00174 3.14118 D1 2.35946 -0.00003 0.00002 -0.00033 -0.00033 2.35913 D2 -1.83541 -0.00029 -0.00027 -0.00424 -0.00454 -1.83996 D3 0.27124 0.00025 0.00032 0.00380 0.00412 0.27536 D4 -2.35411 0.00002 -0.00003 0.00007 0.00006 -2.35406 D5 -0.26580 -0.00025 -0.00031 -0.00384 -0.00416 -0.26996 D6 1.84085 0.00030 0.00027 0.00420 0.00451 1.84536 D7 0.78748 0.00002 -0.00003 0.00005 0.00004 0.78752 D8 2.87579 -0.00025 -0.00031 -0.00385 -0.00417 2.87162 D9 -1.30074 0.00030 0.00027 0.00418 0.00449 -1.29625 D10 -0.78214 -0.00003 0.00002 -0.00032 -0.00031 -0.78245 D11 1.30618 -0.00029 -0.00027 -0.00422 -0.00453 1.30165 D12 -2.87036 0.00025 0.00032 0.00381 0.00414 -2.86622 D13 1.05328 0.00027 0.00029 0.00390 0.00422 1.05750 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.05337 -0.00028 -0.00029 -0.00413 -0.00445 -1.05782 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.05328 -0.00027 -0.00029 -0.00390 -0.00422 -1.05749 D18 1.03494 -0.00055 -0.00058 -0.00803 -0.00867 1.02628 D19 -1.03494 0.00055 0.00058 0.00803 0.00867 -1.02627 D20 1.05337 0.00028 0.00029 0.00413 0.00445 1.05782 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.30618 0.00029 0.00027 0.00424 0.00454 -1.30163 D23 0.78214 0.00003 -0.00002 0.00033 0.00033 0.78246 D24 2.87036 -0.00025 -0.00032 -0.00380 -0.00413 2.86623 D25 -2.87579 0.00025 0.00031 0.00384 0.00416 -2.87163 D26 -0.78748 -0.00002 0.00003 -0.00007 -0.00006 -0.78753 D27 1.30075 -0.00030 -0.00027 -0.00420 -0.00451 1.29624 D28 0.26580 0.00025 0.00031 0.00385 0.00418 0.26998 D29 2.35412 -0.00002 0.00003 -0.00005 -0.00004 2.35408 D30 -1.84085 -0.00030 -0.00027 -0.00418 -0.00449 -1.84534 D31 1.83542 0.00029 0.00027 0.00422 0.00453 1.83994 D32 -2.35946 0.00003 -0.00002 0.00032 0.00031 -2.35914 D33 -0.27123 -0.00025 -0.00032 -0.00381 -0.00414 -0.27537 Item Value Threshold Converged? Maximum Force 0.029665 0.002500 NO RMS Force 0.009253 0.001667 NO Maximum Displacement 0.159651 0.010000 NO RMS Displacement 0.045937 0.006667 NO Predicted change in Energy=-1.186336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804201 -1.125875 0.000005 2 6 0 0.251617 -1.077914 -0.000879 3 8 0 1.426622 -1.058431 -0.001928 4 6 0 -1.803217 -1.077295 -2.055800 5 8 0 -1.802210 -1.057523 -3.230815 6 6 0 -1.805216 -1.174452 2.055810 7 8 0 -1.806056 -1.194223 3.230825 8 6 0 -3.860019 -1.173832 0.000921 9 8 0 -5.035024 -1.193315 0.001798 10 15 0 -1.809594 -3.595530 0.005475 11 15 0 -1.798812 1.343780 -0.005460 12 17 0 -1.283580 2.376601 1.849129 13 17 0 -0.404105 2.293493 -1.393087 14 17 0 -3.650980 2.375782 -0.530928 15 17 0 -3.204304 -4.545240 1.393101 16 17 0 -2.324823 -4.628354 -1.849114 17 17 0 0.042572 -4.627533 0.530947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.056378 0.000000 3 O 3.231528 1.175168 0.000000 4 C 2.056379 2.906035 3.827611 0.000000 5 O 3.231544 3.827676 4.566297 1.175182 0.000000 6 C 2.056378 2.910300 3.833083 4.112758 5.287918 7 O 3.231543 3.832944 4.573767 5.287919 6.463087 8 C 2.056377 4.112754 5.287901 2.910302 3.833044 9 O 3.231527 5.287901 6.463055 3.832982 4.573764 10 P 2.469667 3.253770 4.112180 3.254290 4.112798 11 P 2.469667 3.173151 4.021699 3.172620 4.021093 12 Cl 3.994702 4.208686 4.750901 5.239074 6.153700 13 Cl 3.948804 3.706022 4.064761 3.709300 4.069551 14 Cl 3.994256 5.238247 6.152699 4.202762 4.742882 15 Cl 3.948805 5.090080 5.962333 5.087691 5.959080 16 Cl 3.994702 4.760213 5.498162 3.595109 3.864331 17 Cl 3.994256 3.595321 3.864976 4.764702 5.504457 6 7 8 9 10 6 C 0.000000 7 O 1.175182 0.000000 8 C 2.905990 3.827722 0.000000 9 O 3.827660 4.566492 1.175168 0.000000 10 P 3.172620 4.021091 3.173151 4.021698 0.000000 11 P 3.254284 4.112791 3.253765 4.112174 4.939335 12 Cl 3.595107 3.864305 4.760198 5.498206 6.272329 13 Cl 5.087695 5.959043 5.090082 5.962293 6.213853 14 Cl 4.764684 5.504495 3.595319 3.864949 6.271763 15 Cl 3.709291 4.069599 3.706011 4.064808 2.184644 16 Cl 5.239070 6.153710 4.208702 4.750848 2.184419 17 Cl 4.202773 4.742825 5.238243 6.152710 2.184415 11 12 13 14 15 11 P 0.000000 12 Cl 2.184418 0.000000 13 Cl 2.184645 3.360410 0.000000 14 Cl 2.184415 3.356971 3.360400 0.000000 15 Cl 6.213850 7.197849 7.897608 7.197357 0.000000 16 Cl 6.272331 7.989405 7.197852 7.249429 3.360410 17 Cl 6.271763 7.249426 7.197362 7.988512 3.360400 16 17 16 Cl 0.000000 17 Cl 3.356970 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000004 0.000000 2 6 0 0.068365 -1.458473 1.448054 3 8 0 0.099516 -2.292562 2.275304 4 6 0 0.069263 -1.448527 -1.457964 5 8 0 0.100862 -2.276876 -2.290965 6 6 0 -0.069261 1.448555 1.457942 7 8 0 -0.100858 2.276786 2.291061 8 6 0 -0.068362 1.458502 -1.448031 9 8 0 -0.099512 2.292470 -2.275404 10 15 0 -2.469518 -0.027210 -0.000276 11 15 0 2.469517 0.027223 0.000276 12 17 0 3.488693 0.983018 1.679389 13 17 0 3.446932 -1.926575 -0.001347 14 17 0 3.488322 0.985608 -1.677581 15 17 0 -3.446930 1.926590 0.001345 16 17 0 -3.488696 -0.983006 -1.679386 17 17 0 -3.488323 -0.985591 1.677583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3045437 0.1350996 0.1350422 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1000.9140751042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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=85293400. 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 5 forward-backward iterations SCF Done: E(RB3LYP) = -623.571319628 A.U. after 17 cycles Convg = 0.6094D-08 -V/T = 2.2186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12287. 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 -0.000010441 0.000000731 0.000010928 2 6 0.001943253 -0.001336294 0.000084267 3 8 -0.001972109 0.000381567 -0.000001977 4 6 -0.000083856 -0.001346826 -0.001963105 5 8 0.000003839 0.000384952 0.001993976 6 6 0.000103289 0.001346259 0.001964441 7 8 -0.000012725 -0.000384786 -0.001994580 8 6 -0.001944271 0.001335698 -0.000104448 9 8 0.001972391 -0.000381393 0.000011190 10 15 0.001631346 0.023582018 -0.001654114 11 15 -0.001630425 -0.023581852 0.001653105 12 17 0.003413882 0.007297080 0.010991088 13 17 0.008440772 0.006843955 -0.008402916 14 17 -0.010976815 0.007291018 -0.003478668 15 17 -0.008440905 -0.006843931 0.008403034 16 17 -0.003414001 -0.007297138 -0.010991059 17 17 0.010976776 -0.007291058 0.003478839 ------------------------------------------------------------------- Cartesian Forces: Max 0.023582018 RMS 0.006689377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013699668 RMS 0.003845327 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= -1.50D-02 DEPred=-1.19D-02 R= 1.26D+00 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 8.4853D-01 8.3122D-01 Trust test= 1.26D+00 RLast= 2.77D-01 DXMaxT set to 8.31D-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 0.02792 Eigenvalues --- 0.03212 0.03325 0.03447 0.03556 0.06413 Eigenvalues --- 0.06413 0.10122 0.13478 0.14149 0.15471 Eigenvalues --- 0.15471 0.15471 0.15697 0.16618 0.18467 Eigenvalues --- 0.19111 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25084 Eigenvalues --- 0.25996 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61931 0.61931 0.81026 RFO step: Lambda=-2.86766060D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.79303. Iteration 1 RMS(Cart)= 0.03083564 RMS(Int)= 0.00035895 Iteration 2 RMS(Cart)= 0.00054221 RMS(Int)= 0.00013421 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88599 -0.00005 0.02039 -0.01281 0.00757 3.89356 R2 3.88599 -0.00005 0.02032 -0.01279 0.00753 3.89352 R3 3.88599 -0.00005 0.02032 -0.01278 0.00754 3.89353 R4 3.88599 -0.00005 0.02038 -0.01280 0.00758 3.89357 R5 4.66699 -0.00215 0.00757 -0.03821 -0.03063 4.63636 R6 4.66699 -0.00215 0.00757 -0.03821 -0.03063 4.63636 R7 2.22074 -0.00197 0.01162 -0.02101 -0.00938 2.21136 R8 2.22077 -0.00199 0.01167 -0.02111 -0.00944 2.21134 R9 2.22077 -0.00199 0.01167 -0.02111 -0.00944 2.21133 R10 2.22075 -0.00197 0.01162 -0.02101 -0.00939 2.21136 R11 4.12838 0.01370 0.08008 0.02592 0.10599 4.23437 R12 4.12795 0.01359 0.07995 0.02542 0.10536 4.23332 R13 4.12795 0.01359 0.07994 0.02543 0.10537 4.23332 R14 4.12795 0.01359 0.07995 0.02542 0.10536 4.23332 R15 4.12838 0.01370 0.08008 0.02591 0.10599 4.23437 R16 4.12795 0.01359 0.07994 0.02543 0.10537 4.23332 A1 1.56934 0.00010 0.00061 0.00049 0.00101 1.57035 A2 1.57227 -0.00010 -0.00060 -0.00057 -0.00108 1.57119 A3 1.59631 -0.00138 -0.00533 -0.00514 -0.01047 1.58583 A4 1.54529 0.00138 0.00533 0.00513 0.01046 1.55575 A5 1.57227 -0.00010 -0.00060 -0.00057 -0.00109 1.57119 A6 1.59664 -0.00139 -0.00532 -0.00524 -0.01055 1.58608 A7 1.54496 0.00139 0.00532 0.00522 0.01054 1.55550 A8 1.56931 0.00011 0.00059 0.00065 0.00115 1.57046 A9 1.54496 0.00139 0.00532 0.00523 0.01055 1.55550 A10 1.59663 -0.00139 -0.00532 -0.00522 -0.01054 1.58610 A11 1.54529 0.00138 0.00533 0.00514 0.01047 1.55576 A12 1.59630 -0.00138 -0.00533 -0.00512 -0.01046 1.58584 A13 2.02363 0.00152 0.01898 -0.00521 0.01364 2.03728 A14 2.06173 0.00164 0.02012 0.00092 0.02062 2.08235 A15 2.06135 0.00163 0.02005 0.00085 0.02048 2.08183 A16 1.75498 -0.00205 -0.02605 -0.00013 -0.02629 1.72869 A17 1.75498 -0.00205 -0.02614 -0.00017 -0.02640 1.72857 A18 1.75264 -0.00189 -0.02059 0.00439 -0.01674 1.73591 A19 2.06173 0.00164 0.02012 0.00092 0.02062 2.08234 A20 2.02363 0.00152 0.01898 -0.00521 0.01365 2.03728 A21 2.06135 0.00163 0.02005 0.00084 0.02048 2.08183 A22 1.75498 -0.00205 -0.02605 -0.00013 -0.02628 1.72870 A23 1.75265 -0.00189 -0.02059 0.00439 -0.01674 1.73590 A24 1.75498 -0.00205 -0.02614 -0.00017 -0.02640 1.72857 A25 3.13485 0.00092 -0.01655 0.05682 0.04027 3.17511 A26 3.13479 0.00093 -0.01669 0.05732 0.04063 3.17542 A27 3.14839 -0.00093 0.01669 -0.05730 -0.04061 3.10778 A28 3.14834 -0.00092 0.01655 -0.05680 -0.04025 3.10809 A29 3.14097 -0.00001 0.00120 -0.00031 0.00089 3.14186 A30 3.14211 0.00001 -0.00118 0.00040 -0.00078 3.14132 A31 3.14190 0.00002 -0.00135 0.00130 -0.00004 3.14186 A32 3.14118 -0.00002 0.00138 -0.00125 0.00013 3.14131 D1 2.35913 -0.00002 -0.00026 -0.00030 -0.00059 2.35854 D2 -1.83996 -0.00017 -0.00360 -0.00433 -0.00800 -1.84795 D3 0.27536 0.00014 0.00327 0.00384 0.00713 0.28249 D4 -2.35406 0.00001 0.00004 -0.00007 0.00000 -2.35406 D5 -0.26996 -0.00014 -0.00330 -0.00410 -0.00741 -0.27737 D6 1.84536 0.00017 0.00357 0.00407 0.00771 1.85307 D7 0.78752 0.00002 0.00003 0.00000 0.00007 0.78758 D8 2.87162 -0.00014 -0.00331 -0.00402 -0.00734 2.86427 D9 -1.29625 0.00017 0.00356 0.00415 0.00778 -1.28847 D10 -0.78245 -0.00002 -0.00025 -0.00038 -0.00066 -0.78311 D11 1.30165 -0.00017 -0.00359 -0.00441 -0.00807 1.29358 D12 -2.86622 0.00014 0.00328 0.00376 0.00706 -2.85916 D13 1.05750 0.00015 0.00334 0.00403 0.00741 1.06491 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.05782 -0.00016 -0.00353 -0.00414 -0.00771 -1.06553 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.05749 -0.00015 -0.00334 -0.00402 -0.00741 -1.06490 D18 1.02628 -0.00031 -0.00687 -0.00816 -0.01512 1.01116 D19 -1.02627 0.00031 0.00687 0.00816 0.01512 -1.01115 D20 1.05782 0.00016 0.00353 0.00414 0.00771 1.06553 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.30163 0.00017 0.00360 0.00432 0.00799 -1.29364 D23 0.78246 0.00002 0.00026 0.00030 0.00059 0.78305 D24 2.86623 -0.00014 -0.00327 -0.00384 -0.00712 2.85911 D25 -2.87163 0.00014 0.00330 0.00410 0.00741 -2.86422 D26 -0.78753 -0.00001 -0.00004 0.00007 0.00000 -0.78753 D27 1.29624 -0.00017 -0.00357 -0.00406 -0.00771 1.28853 D28 0.26998 0.00014 0.00331 0.00402 0.00734 0.27732 D29 2.35408 -0.00002 -0.00003 -0.00001 -0.00007 2.35401 D30 -1.84534 -0.00017 -0.00356 -0.00414 -0.00778 -1.85312 D31 1.83994 0.00017 0.00359 0.00441 0.00806 1.84801 D32 -2.35914 0.00002 0.00025 0.00038 0.00066 -2.35849 D33 -0.27537 -0.00014 -0.00328 -0.00375 -0.00705 -0.28243 Item Value Threshold Converged? Maximum Force 0.013700 0.002500 NO RMS Force 0.003845 0.001667 NO Maximum Displacement 0.091284 0.010000 NO RMS Displacement 0.030948 0.006667 NO Predicted change in Energy=-4.124236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804191 -1.125874 -0.000005 2 6 0 0.255977 -1.095955 -0.000095 3 8 0 1.424828 -1.039757 0.000062 4 6 0 -1.803805 -1.095429 -2.060144 5 8 0 -1.803799 -1.038577 -3.228950 6 6 0 -1.804465 -1.156327 2.060137 7 8 0 -1.804887 -1.213164 3.228943 8 6 0 -3.864361 -1.155801 -0.000030 9 8 0 -5.033213 -1.211982 0.000238 10 15 0 -1.805450 -3.579330 0.001248 11 15 0 -1.802908 1.327582 -0.001283 12 17 0 -1.267773 2.424907 1.876985 13 17 0 -0.383968 2.333876 -1.413680 14 17 0 -3.678879 2.423907 -0.546432 15 17 0 -3.224385 -4.585644 1.413636 16 17 0 -2.340577 -4.676645 -1.877028 17 17 0 0.070527 -4.675646 0.546397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060384 0.000000 3 O 3.230167 1.170202 0.000000 4 C 2.060364 2.913160 3.830355 0.000000 5 O 3.230125 3.830336 4.566240 1.170188 0.000000 6 C 2.060367 2.914382 3.832210 4.120731 5.290398 7 O 3.230128 3.832439 4.570208 5.290398 6.460253 8 C 2.060388 4.120772 5.290462 2.914379 3.832178 9 O 3.230170 5.290462 6.460337 3.832471 4.570213 10 P 2.453457 3.227481 4.109030 3.227864 4.109697 11 P 2.453457 3.180022 4.002822 3.179606 4.002068 12 Cl 4.052022 4.271032 4.772509 5.308585 6.193029 13 Cl 3.998172 3.764504 4.080663 3.767490 4.084673 14 Cl 4.051418 5.307637 6.192209 4.265320 4.764517 15 Cl 3.998168 5.127327 6.015538 5.125114 6.012767 16 Cl 4.052024 4.804821 5.561357 3.625846 3.918082 17 Cl 4.051419 3.625911 3.918201 4.808859 5.567281 6 7 8 9 10 6 C 0.000000 7 O 1.170187 0.000000 8 C 2.913324 3.830273 0.000000 9 O 3.830286 4.565810 1.170201 0.000000 10 P 3.179618 4.002094 3.180033 4.002848 0.000000 11 P 3.227888 4.109715 3.227504 4.109046 4.906914 12 Cl 3.625854 3.918143 4.804885 5.561265 6.313347 13 Cl 5.125108 6.012858 5.127318 6.015625 6.244088 14 Cl 4.808920 5.567189 3.625917 3.918260 6.312571 15 Cl 3.767540 4.084598 3.764551 4.080581 2.240733 16 Cl 5.308608 6.193028 4.270993 4.772661 2.240174 17 Cl 4.265280 4.764663 5.307658 6.192206 2.240175 11 12 13 14 15 11 P 0.000000 12 Cl 2.240174 0.000000 13 Cl 2.240733 3.408501 0.000000 14 Cl 2.240175 3.418535 3.408323 0.000000 15 Cl 6.244105 7.293206 7.996339 7.292616 0.000000 16 Cl 6.313339 8.104045 7.293175 7.347066 3.408499 17 Cl 6.312564 7.347065 7.292589 8.102838 3.408321 16 17 16 Cl 0.000000 17 Cl 3.418539 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 -0.051590 1.448724 -1.464145 3 8 0 -0.120076 2.270823 -2.294106 4 6 0 -0.052421 -1.464394 -1.448413 5 8 0 -0.121734 -2.295350 -2.269417 6 6 0 0.052428 1.464474 1.448337 7 8 0 0.121730 2.295139 2.269637 8 6 0 0.051597 -1.448807 1.464067 9 8 0 0.120071 -2.270605 2.294327 10 15 0 2.453208 -0.000450 -0.034978 11 15 0 -2.453208 0.000449 0.034945 12 17 0 -3.536004 1.712346 0.991679 13 17 0 -3.489382 -0.005670 -1.951809 14 17 0 -3.535490 -1.706174 1.001634 15 17 0 3.489402 0.005666 1.951766 16 17 0 3.535993 -1.712348 -0.991723 17 17 0 3.535480 1.706177 -1.001671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3000406 0.1324899 0.1323656 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.3595649089 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575684813 A.U. after 17 cycles Convg = 0.6809D-08 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12275. 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 0.000029783 -0.000003059 -0.000030720 2 6 -0.005242687 0.001787681 0.000074797 3 8 0.005218721 -0.001031782 -0.000023211 4 6 -0.000066327 0.001801396 0.005269864 5 8 0.000021967 -0.001038520 -0.005252941 6 6 0.000015652 -0.001798643 -0.005273806 7 8 -0.000000659 0.001037415 0.005254745 8 6 0.005246099 -0.001784805 -0.000022719 9 8 -0.005220007 0.001030634 0.000001324 10 15 0.000025892 0.001317448 -0.000028388 11 15 -0.000029115 -0.001318010 0.000031745 12 17 -0.000054979 -0.000140904 0.000242786 13 17 0.000364650 -0.000082871 -0.000361562 14 17 -0.000247126 -0.000140093 0.000054426 15 17 -0.000364574 0.000082646 0.000361457 16 17 0.000055535 0.000141151 -0.000242804 17 17 0.000247177 0.000140315 -0.000054994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273806 RMS 0.002177361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005198146 RMS 0.001354809 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.37D-03 DEPred=-4.12D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.3979D+00 8.6828D-01 Trust test= 1.06D+00 RLast= 2.89D-01 DXMaxT set to 8.68D-01 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 0.02905 Eigenvalues --- 0.03018 0.03150 0.03325 0.03433 0.06419 Eigenvalues --- 0.06419 0.10130 0.11530 0.14149 0.15471 Eigenvalues --- 0.15471 0.15471 0.15663 0.16347 0.17967 Eigenvalues --- 0.18823 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25078 Eigenvalues --- 0.25968 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30386 0.61931 0.61931 0.61931 0.80823 RFO step: Lambda=-1.11703261D-03 EMin= 2.29999787D-03 Quartic linear search produced a step of -0.05877. Iteration 1 RMS(Cart)= 0.04028062 RMS(Int)= 0.00170582 Iteration 2 RMS(Cart)= 0.00177723 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89356 -0.00001 -0.00044 -0.00072 -0.00116 3.89240 R2 3.89352 -0.00001 -0.00044 -0.00068 -0.00112 3.89240 R3 3.89353 -0.00001 -0.00044 -0.00069 -0.00113 3.89240 R4 3.89357 -0.00002 -0.00045 -0.00073 -0.00118 3.89239 R5 4.63636 -0.00168 0.00180 -0.01356 -0.01176 4.62460 R6 4.63636 -0.00168 0.00180 -0.01356 -0.01176 4.62460 R7 2.21136 0.00516 0.00055 0.00364 0.00419 2.21555 R8 2.21134 0.00520 0.00055 0.00368 0.00423 2.21557 R9 2.21133 0.00520 0.00055 0.00368 0.00423 2.21557 R10 2.21136 0.00516 0.00055 0.00364 0.00419 2.21555 R11 4.23437 0.00042 -0.00623 0.01732 0.01110 4.24547 R12 4.23332 0.00012 -0.00619 0.01625 0.01006 4.24337 R13 4.23332 0.00012 -0.00619 0.01626 0.01007 4.24339 R14 4.23332 0.00012 -0.00619 0.01625 0.01006 4.24337 R15 4.23437 0.00042 -0.00623 0.01732 0.01110 4.24547 R16 4.23332 0.00013 -0.00619 0.01626 0.01007 4.24339 A1 1.57035 0.00003 -0.00006 0.00046 0.00040 1.57075 A2 1.57119 -0.00002 0.00006 -0.00036 -0.00030 1.57089 A3 1.58583 0.00006 0.00062 -0.00121 -0.00060 1.58523 A4 1.55575 -0.00005 -0.00061 0.00123 0.00062 1.55637 A5 1.57119 -0.00002 0.00006 -0.00035 -0.00029 1.57089 A6 1.58608 0.00006 0.00062 -0.00122 -0.00060 1.58548 A7 1.55550 -0.00005 -0.00062 0.00124 0.00062 1.55612 A8 1.57046 0.00001 -0.00007 0.00025 0.00018 1.57064 A9 1.55550 -0.00006 -0.00062 0.00123 0.00061 1.55611 A10 1.58610 0.00005 0.00062 -0.00125 -0.00063 1.58547 A11 1.55576 -0.00005 -0.00062 0.00122 0.00061 1.55636 A12 1.58584 0.00005 0.00061 -0.00124 -0.00063 1.58522 A13 2.03728 -0.00054 -0.00080 0.00072 -0.00008 2.03719 A14 2.08235 -0.00035 -0.00121 0.00181 0.00061 2.08296 A15 2.08183 -0.00035 -0.00120 0.00178 0.00059 2.08242 A16 1.72869 0.00059 0.00154 -0.00158 -0.00004 1.72865 A17 1.72857 0.00059 0.00155 -0.00158 -0.00003 1.72855 A18 1.73591 0.00040 0.00098 -0.00233 -0.00132 1.73458 A19 2.08234 -0.00035 -0.00121 0.00182 0.00062 2.08296 A20 2.03728 -0.00055 -0.00080 0.00071 -0.00009 2.03719 A21 2.08183 -0.00035 -0.00120 0.00178 0.00059 2.08242 A22 1.72870 0.00059 0.00154 -0.00159 -0.00004 1.72865 A23 1.73590 0.00040 0.00098 -0.00232 -0.00132 1.73459 A24 1.72857 0.00059 0.00155 -0.00158 -0.00003 1.72854 A25 3.17511 -0.00283 -0.00237 -0.08584 -0.08820 3.08691 A26 3.17542 -0.00286 -0.00239 -0.08659 -0.08898 3.08644 A27 3.10778 0.00286 0.00239 0.08651 0.08890 3.19668 A28 3.10809 0.00283 0.00237 0.08575 0.08812 3.19621 A29 3.14186 -0.00004 -0.00005 -0.00153 -0.00158 3.14027 A30 3.14132 0.00004 0.00005 0.00134 0.00139 3.14271 A31 3.14186 0.00000 0.00000 0.00021 0.00021 3.14207 A32 3.14131 0.00000 -0.00001 -0.00038 -0.00039 3.14092 D1 2.35854 -0.00002 0.00003 -0.00039 -0.00036 2.35819 D2 -1.84795 0.00003 0.00047 -0.00042 0.00005 -1.84791 D3 0.28249 -0.00006 -0.00042 -0.00034 -0.00076 0.28172 D4 -2.35406 0.00001 0.00000 0.00003 0.00003 -2.35403 D5 -0.27737 0.00006 0.00044 0.00000 0.00043 -0.27694 D6 1.85307 -0.00003 -0.00045 0.00008 -0.00038 1.85269 D7 0.78758 0.00001 0.00000 -0.00008 -0.00008 0.78750 D8 2.86427 0.00005 0.00043 -0.00011 0.00033 2.86460 D9 -1.28847 -0.00004 -0.00046 -0.00003 -0.00049 -1.28896 D10 -0.78311 -0.00001 0.00004 -0.00029 -0.00025 -0.78335 D11 1.29358 0.00004 0.00047 -0.00032 0.00016 1.29374 D12 -2.85916 -0.00005 -0.00041 -0.00024 -0.00065 -2.85981 D13 1.06491 -0.00004 -0.00044 0.00003 -0.00040 1.06450 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.06553 0.00004 0.00045 -0.00005 0.00040 -1.06513 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.06490 0.00004 0.00044 -0.00004 0.00040 -1.06450 D18 1.01116 0.00009 0.00089 -0.00009 0.00080 1.01196 D19 -1.01115 -0.00009 -0.00089 0.00009 -0.00080 -1.01196 D20 1.06553 -0.00004 -0.00045 0.00006 -0.00040 1.06514 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.29364 -0.00003 -0.00047 0.00043 -0.00004 -1.29368 D23 0.78305 0.00002 -0.00003 0.00039 0.00036 0.78341 D24 2.85911 0.00006 0.00042 0.00033 0.00075 2.85987 D25 -2.86422 -0.00006 -0.00044 0.00001 -0.00042 -2.86465 D26 -0.78753 -0.00001 0.00000 -0.00003 -0.00003 -0.78756 D27 1.28853 0.00003 0.00045 -0.00009 0.00037 1.28890 D28 0.27732 -0.00005 -0.00043 0.00012 -0.00032 0.27700 D29 2.35401 -0.00001 0.00000 0.00008 0.00008 2.35409 D30 -1.85312 0.00004 0.00046 0.00002 0.00048 -1.85264 D31 1.84801 -0.00003 -0.00047 0.00033 -0.00015 1.84786 D32 -2.35849 0.00001 -0.00004 0.00029 0.00025 -2.35824 D33 -0.28243 0.00005 0.00041 0.00023 0.00064 -0.28178 Item Value Threshold Converged? Maximum Force 0.005198 0.002500 NO RMS Force 0.001355 0.001667 YES Maximum Displacement 0.167202 0.010000 NO RMS Displacement 0.040614 0.006667 NO Predicted change in Energy=-5.893902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804210 -1.125869 0.000014 2 6 0 0.255173 -1.086058 0.000634 3 8 0 1.426858 -1.127490 -0.000560 4 6 0 -1.804285 -1.085431 -2.059359 5 8 0 -1.802968 -1.127056 -3.231047 6 6 0 -1.804247 -1.166297 2.059385 7 8 0 -1.804994 -1.124735 3.231075 8 6 0 -3.863590 -1.165669 -0.000492 9 8 0 -5.035279 -1.124304 0.000116 10 15 0 -1.792235 -3.573042 -0.012088 11 15 0 -1.816209 1.321304 0.012143 12 17 0 -1.286493 2.415006 1.900388 13 17 0 -0.399147 2.345491 -1.398604 14 17 0 -3.702241 2.414148 -0.527178 15 17 0 -3.209306 -4.597211 1.398664 16 17 0 -2.321948 -4.666754 -1.900328 17 17 0 0.093791 -4.665893 0.527238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059768 0.000000 3 O 3.231069 1.172418 0.000000 4 C 2.059771 2.912892 3.831542 0.000000 5 O 3.231061 3.831630 4.568131 1.172427 0.000000 6 C 2.059767 2.913091 3.832090 4.119538 5.290577 7 O 3.231062 3.831649 4.570377 5.290581 6.462123 8 C 2.059765 4.119533 5.290586 2.913093 3.831989 9 O 3.231069 5.290590 6.462138 3.831745 4.570367 10 P 2.447232 3.221355 4.042699 3.221750 4.042853 11 P 2.447232 3.175869 4.063771 3.175474 4.063609 12 Cl 4.051820 4.271212 4.850274 5.310439 6.256562 13 Cl 3.997584 3.763181 4.165384 3.765931 4.169789 14 Cl 4.051194 5.309534 6.255253 4.265779 4.843374 15 Cl 3.997591 5.126919 5.957416 5.124901 5.954325 16 Cl 4.051817 4.803811 5.494457 3.622036 3.817017 17 Cl 4.051191 3.621958 3.817845 4.807587 5.499615 6 7 8 9 10 6 C 0.000000 7 O 1.172428 0.000000 8 C 2.912729 3.831778 0.000000 9 O 3.831699 4.568790 1.172419 0.000000 10 P 3.175462 4.063555 3.175860 4.063717 0.000000 11 P 3.221723 4.042865 3.221329 4.042716 4.894464 12 Cl 3.622027 3.816980 4.803750 5.494647 6.306350 13 Cl 5.124905 5.954226 5.126922 5.957316 6.236358 14 Cl 4.807523 5.499792 3.621951 3.817810 6.305544 15 Cl 3.765888 4.169881 3.763137 4.165477 2.246605 16 Cl 5.310418 6.256552 4.271256 4.850031 2.245496 17 Cl 4.265817 4.843132 5.309513 6.255243 2.245505 11 12 13 14 15 11 P 0.000000 12 Cl 2.245497 0.000000 13 Cl 2.246605 3.416953 0.000000 14 Cl 2.245505 3.424750 3.416801 0.000000 15 Cl 6.236343 7.288355 7.995175 7.287730 0.000000 16 Cl 6.306358 8.103637 7.288380 7.343700 3.416956 17 Cl 6.305549 7.343696 7.287755 8.102385 3.416804 16 17 16 Cl 0.000000 17 Cl 3.424744 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 0.000003 0.000000 -0.000007 2 6 0 0.039292 1.442097 1.470182 3 8 0 -0.002438 2.261470 2.307708 4 6 0 0.040032 -1.470655 1.441598 5 8 0 -0.001827 -2.306440 2.262755 6 6 0 -0.040015 1.470574 -1.441690 7 8 0 0.001780 2.306760 -2.262442 8 6 0 -0.039275 -1.442014 -1.470274 9 8 0 0.002388 -2.261808 -2.307392 10 15 0 -2.447175 -0.000346 0.016232 11 15 0 2.447181 0.000348 -0.016282 12 17 0 3.541125 1.719610 -0.959509 13 17 0 3.470728 -0.015033 1.983555 14 17 0 3.540397 -1.705043 -0.985205 15 17 0 -3.470704 0.015031 -1.983615 16 17 0 -3.541129 -1.719603 0.959457 17 17 0 -3.540398 1.705045 0.985147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991985 0.1326294 0.1325437 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.2745070345 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575327503 A.U. after 17 cycles Convg = 0.6229D-08 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12271. 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 -0.000037521 0.000007654 0.000038566 2 6 -0.000250990 -0.003671040 -0.000087441 3 8 0.000535331 0.002287602 0.000031918 4 6 0.000096185 -0.003701354 0.000239839 5 8 -0.000030029 0.002308385 -0.000522981 6 6 -0.000030015 0.003694216 -0.000235099 7 8 0.000000541 -0.002305292 0.000520392 8 6 0.000246511 0.003663495 0.000019466 9 8 -0.000532921 -0.002284306 -0.000001622 10 15 0.000418478 -0.001507531 -0.000422558 11 15 -0.000414778 0.001508407 0.000418705 12 17 -0.000237432 -0.000606136 -0.000886303 13 17 -0.000456464 -0.000692410 0.000451242 14 17 0.000883617 -0.000607357 0.000242324 15 17 0.000456425 0.000692784 -0.000451175 16 17 0.000236700 0.000605823 0.000886302 17 17 -0.000883638 0.000607061 -0.000241575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003701354 RMS 0.001317900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005151746 RMS 0.001192490 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 3.57D-04 DEPred=-5.89D-04 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.80D-01 DXMaxT set to 4.34D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61855. Iteration 1 RMS(Cart)= 0.02514307 RMS(Int)= 0.00066266 Iteration 2 RMS(Cart)= 0.00067053 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89240 0.00026 0.00072 0.00000 0.00072 3.89312 R2 3.89240 0.00026 0.00069 0.00000 0.00069 3.89310 R3 3.89240 0.00026 0.00070 0.00000 0.00070 3.89310 R4 3.89239 0.00026 0.00073 0.00000 0.00073 3.89312 R5 4.62460 -0.00040 0.00728 0.00000 0.00728 4.63187 R6 4.62460 -0.00040 0.00728 0.00000 0.00728 4.63187 R7 2.21555 0.00045 -0.00259 0.00000 -0.00259 2.21296 R8 2.21557 0.00044 -0.00262 0.00000 -0.00262 2.21295 R9 2.21557 0.00044 -0.00262 0.00000 -0.00262 2.21295 R10 2.21555 0.00045 -0.00259 0.00000 -0.00259 2.21296 R11 4.24547 -0.00089 -0.00686 0.00000 -0.00686 4.23860 R12 4.24337 -0.00110 -0.00622 0.00000 -0.00622 4.23715 R13 4.24339 -0.00110 -0.00623 0.00000 -0.00623 4.23716 R14 4.24337 -0.00110 -0.00622 0.00000 -0.00622 4.23715 R15 4.24547 -0.00089 -0.00686 0.00000 -0.00686 4.23860 R16 4.24339 -0.00110 -0.00623 0.00000 -0.00623 4.23716 A1 1.57075 -0.00003 -0.00025 0.00000 -0.00025 1.57050 A2 1.57089 0.00002 0.00018 0.00000 0.00018 1.57108 A3 1.58523 -0.00015 0.00037 0.00000 0.00037 1.58560 A4 1.55637 0.00015 -0.00038 0.00000 -0.00038 1.55599 A5 1.57089 0.00002 0.00018 0.00000 0.00018 1.57107 A6 1.58548 -0.00015 0.00037 0.00000 0.00037 1.58586 A7 1.55612 0.00014 -0.00038 0.00000 -0.00038 1.55574 A8 1.57064 -0.00001 -0.00011 0.00000 -0.00011 1.57053 A9 1.55611 0.00015 -0.00038 0.00000 -0.00038 1.55574 A10 1.58547 -0.00014 0.00039 0.00000 0.00039 1.58586 A11 1.55636 0.00015 -0.00038 0.00000 -0.00038 1.55599 A12 1.58522 -0.00014 0.00039 0.00000 0.00039 1.58561 A13 2.03719 -0.00078 0.00005 0.00000 0.00005 2.03725 A14 2.08296 -0.00001 -0.00038 0.00000 -0.00038 2.08258 A15 2.08242 -0.00002 -0.00036 0.00000 -0.00036 2.08206 A16 1.72865 0.00047 0.00002 0.00000 0.00002 1.72868 A17 1.72855 0.00047 0.00002 0.00000 0.00002 1.72856 A18 1.73458 0.00008 0.00082 0.00000 0.00082 1.73540 A19 2.08296 -0.00001 -0.00038 0.00000 -0.00038 2.08258 A20 2.03719 -0.00078 0.00006 0.00000 0.00006 2.03725 A21 2.08242 -0.00002 -0.00037 0.00000 -0.00037 2.08206 A22 1.72865 0.00047 0.00003 0.00000 0.00003 1.72868 A23 1.73459 0.00008 0.00081 0.00000 0.00081 1.73540 A24 1.72854 0.00047 0.00002 0.00000 0.00002 1.72856 A25 3.08691 0.00511 0.05456 0.00000 0.05456 3.14147 A26 3.08644 0.00515 0.05504 0.00000 0.05504 3.14148 A27 3.19668 -0.00514 -0.05499 0.00000 -0.05499 3.14169 A28 3.19621 -0.00510 -0.05451 0.00000 -0.05451 3.14170 A29 3.14027 0.00003 0.00098 0.00000 0.00098 3.14125 A30 3.14271 -0.00003 -0.00086 0.00000 -0.00086 3.14185 A31 3.14207 0.00001 -0.00013 0.00000 -0.00013 3.14194 A32 3.14092 -0.00002 0.00024 0.00000 0.00024 3.14116 D1 2.35819 0.00002 0.00022 0.00000 0.00022 2.35841 D2 -1.84791 -0.00003 -0.00003 0.00000 -0.00003 -1.84794 D3 0.28172 0.00006 0.00047 0.00000 0.00047 0.28220 D4 -2.35403 -0.00002 -0.00002 0.00000 -0.00002 -2.35405 D5 -0.27694 -0.00007 -0.00027 0.00000 -0.00027 -0.27721 D6 1.85269 0.00003 0.00023 0.00000 0.00023 1.85292 D7 0.78750 -0.00001 0.00005 0.00000 0.00005 0.78755 D8 2.86460 -0.00006 -0.00020 0.00000 -0.00020 2.86440 D9 -1.28896 0.00004 0.00030 0.00000 0.00030 -1.28866 D10 -0.78335 0.00001 0.00015 0.00000 0.00015 -0.78320 D11 1.29374 -0.00004 -0.00010 0.00000 -0.00010 1.29364 D12 -2.85981 0.00005 0.00040 0.00000 0.00040 -2.85941 D13 1.06450 0.00004 0.00025 0.00000 0.00025 1.06475 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.06513 -0.00005 -0.00025 0.00000 -0.00025 -1.06538 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.06450 -0.00004 -0.00025 0.00000 -0.00025 -1.06475 D18 1.01196 -0.00009 -0.00050 0.00000 -0.00050 1.01146 D19 -1.01196 0.00009 0.00050 0.00000 0.00050 -1.01146 D20 1.06514 0.00005 0.00025 0.00000 0.00025 1.06538 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.29368 0.00003 0.00002 0.00000 0.00002 -1.29365 D23 0.78341 -0.00002 -0.00022 0.00000 -0.00022 0.78319 D24 2.85987 -0.00006 -0.00047 0.00000 -0.00047 2.85940 D25 -2.86465 0.00006 0.00026 0.00000 0.00026 -2.86438 D26 -0.78756 0.00002 0.00002 0.00000 0.00002 -0.78754 D27 1.28890 -0.00002 -0.00023 0.00000 -0.00023 1.28867 D28 0.27700 0.00005 0.00020 0.00000 0.00020 0.27720 D29 2.35409 0.00001 -0.00005 0.00000 -0.00005 2.35404 D30 -1.85264 -0.00003 -0.00029 0.00000 -0.00029 -1.85293 D31 1.84786 0.00004 0.00009 0.00000 0.00009 1.84795 D32 -2.35824 -0.00001 -0.00015 0.00000 -0.00015 -2.35839 D33 -0.28178 -0.00005 -0.00040 0.00000 -0.00040 -0.28218 Item Value Threshold Converged? Maximum Force 0.005152 0.002500 NO RMS Force 0.001192 0.001667 YES Maximum Displacement 0.103515 0.010000 NO RMS Displacement 0.025137 0.006667 NO Predicted change in Energy=-2.194249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804197 -1.125872 0.000001 2 6 0 0.255677 -1.092181 0.000176 3 8 0 1.426570 -1.073175 -0.000028 4 6 0 -1.803981 -1.091617 -2.059852 5 8 0 -1.803626 -1.072278 -3.230735 6 6 0 -1.804386 -1.160128 2.059854 7 8 0 -1.804806 -1.179483 3.230736 8 6 0 -3.864071 -1.159563 -0.000202 9 8 0 -5.034964 -1.178587 0.000072 10 15 0 -1.800403 -3.576949 -0.003845 11 15 0 -1.807985 1.325205 0.003841 12 17 0 -1.274915 2.421161 1.885913 13 17 0 -0.389746 2.338317 -1.407942 14 17 0 -3.687792 2.420216 -0.539088 15 17 0 -3.218642 -4.590066 1.407934 16 17 0 -2.333468 -4.672903 -1.885920 17 17 0 0.079405 -4.671957 0.539085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060149 0.000000 3 O 3.231196 1.171047 0.000000 4 C 2.060138 2.913058 3.831407 0.000000 5 O 3.231180 3.831437 4.568548 1.171042 0.000000 6 C 2.060138 2.913890 3.832721 4.120276 5.291318 7 O 3.231180 3.832719 4.570660 5.291318 6.462360 8 C 2.060150 4.120299 5.291346 2.913888 3.832674 9 O 3.231197 5.291346 6.462393 3.832767 4.570662 10 P 2.451082 3.225144 4.084392 3.225531 4.084875 11 P 2.451083 3.178438 4.026734 3.178030 4.026217 12 Cl 4.051944 4.271100 4.802622 5.309292 6.218017 13 Cl 3.997946 3.763999 4.113332 3.766895 4.117498 14 Cl 4.051332 5.308360 6.216998 4.265494 4.795056 15 Cl 3.997946 5.127171 5.994070 5.125032 5.991189 16 Cl 4.051944 4.804435 5.536471 3.624392 3.879917 17 Cl 4.051331 3.624402 3.880300 4.808373 5.542115 6 7 8 9 10 6 C 0.000000 7 O 1.171042 0.000000 8 C 2.913097 3.831440 0.000000 9 O 3.831406 4.568491 1.171047 0.000000 10 P 3.178033 4.026211 3.178441 4.026728 0.000000 11 P 3.225536 4.084889 3.225148 4.084407 4.902165 12 Cl 3.624393 3.879945 4.804451 5.536474 6.310677 13 Cl 5.125030 5.991214 5.127166 5.994093 6.241138 14 Cl 4.808386 5.542115 3.624403 3.880328 6.309889 15 Cl 3.766909 4.117478 3.764011 4.113307 2.242973 16 Cl 5.309298 6.218009 4.271092 4.802634 2.242204 17 Cl 4.265484 4.795061 5.308365 6.216988 2.242208 11 12 13 14 15 11 P 0.000000 12 Cl 2.242204 0.000000 13 Cl 2.242973 3.411725 0.000000 14 Cl 2.242208 3.420907 3.411557 0.000000 15 Cl 6.241143 7.291355 7.995893 7.290751 0.000000 16 Cl 6.310675 8.103888 7.291345 7.345780 3.411725 17 Cl 6.309887 7.345778 7.290745 8.102663 3.411557 16 17 16 Cl 0.000000 17 Cl 3.420907 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 -0.000001 0.000000 0.000002 2 6 0 -0.046922 1.445682 -1.466973 3 8 0 -0.073451 2.267235 -2.301059 4 6 0 -0.047719 -1.467295 -1.445313 5 8 0 -0.074713 -2.301187 -2.267041 6 6 0 0.047717 1.467314 1.445299 7 8 0 0.074727 2.301159 2.267072 8 6 0 0.046921 -1.445703 1.466958 9 8 0 0.073467 -2.267205 2.301093 10 15 0 2.450923 -0.000440 -0.027859 11 15 0 -2.450925 0.000440 0.027855 12 17 0 -3.537959 1.715493 0.978871 13 17 0 -3.482334 -0.009898 -1.963882 14 17 0 -3.537363 -1.705371 0.996027 15 17 0 3.482337 0.009895 1.963875 16 17 0 3.537954 -1.715491 -0.978881 17 17 0 3.537358 1.705373 -0.996031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2996336 0.1325412 0.1324323 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.2562471701 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 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=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575903636 A.U. after 17 cycles Convg = 0.6127D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12273. 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 0.000005434 0.000001325 -0.000005858 2 6 -0.003270927 -0.000205346 0.000021970 3 8 0.003313525 0.000138944 -0.000007352 4 6 -0.000012407 -0.000206708 0.003282405 5 8 0.000006920 0.000141203 -0.003328028 6 6 0.000003232 0.000205431 -0.003283142 7 8 -0.000003080 -0.000140580 0.003328354 8 6 0.003271418 0.000204002 -0.000012105 9 8 -0.003313613 -0.000138287 0.000003218 10 15 0.000169774 0.000250788 -0.000172902 11 15 -0.000170384 -0.000250823 0.000173554 12 17 -0.000126543 -0.000323838 -0.000187806 13 17 0.000047662 -0.000314230 -0.000048111 14 17 0.000184206 -0.000323825 0.000128144 15 17 -0.000047633 0.000314215 0.000048073 16 17 0.000126620 0.000323877 0.000187812 17 17 -0.000184203 0.000323854 -0.000128224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328354 RMS 0.001316476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003330223 RMS 0.000786505 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 Update second derivatives using D2CorX and points 3 4 6 5 7 ITU= 0 -1 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 0.03016 Eigenvalues --- 0.03118 0.03324 0.03432 0.06419 0.06419 Eigenvalues --- 0.08831 0.10132 0.11436 0.14149 0.15471 Eigenvalues --- 0.15471 0.15471 0.15595 0.16357 0.17962 Eigenvalues --- 0.18821 0.24989 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25137 Eigenvalues --- 0.25741 0.30376 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61931 0.61931 0.75151 RFO step: Lambda=-9.24875101D-05 EMin= 2.29998220D-03 Quartic linear search produced a step of 0.00088. Iteration 1 RMS(Cart)= 0.00437134 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89312 0.00004 0.00000 -0.00080 -0.00080 3.89231 R2 3.89310 0.00004 0.00000 -0.00078 -0.00078 3.89232 R3 3.89310 0.00004 0.00000 -0.00078 -0.00078 3.89231 R4 3.89312 0.00004 0.00000 -0.00081 -0.00081 3.89231 R5 4.63187 -0.00121 0.00000 -0.00705 -0.00705 4.62482 R6 4.63187 -0.00121 0.00000 -0.00705 -0.00705 4.62482 R7 2.21296 0.00332 0.00000 0.00449 0.00449 2.21745 R8 2.21295 0.00333 0.00000 0.00452 0.00452 2.21747 R9 2.21295 0.00333 0.00000 0.00452 0.00452 2.21747 R10 2.21296 0.00332 0.00000 0.00449 0.00449 2.21745 R11 4.23860 -0.00008 0.00000 -0.00132 -0.00132 4.23729 R12 4.23715 -0.00035 0.00000 -0.00225 -0.00224 4.23491 R13 4.23716 -0.00034 0.00000 -0.00224 -0.00223 4.23492 R14 4.23715 -0.00035 0.00000 -0.00225 -0.00224 4.23491 R15 4.23860 -0.00008 0.00000 -0.00132 -0.00132 4.23729 R16 4.23716 -0.00034 0.00000 -0.00224 -0.00223 4.23492 A1 1.57050 0.00001 0.00000 0.00007 0.00007 1.57057 A2 1.57108 0.00000 0.00000 -0.00004 -0.00004 1.57103 A3 1.58560 -0.00004 0.00000 0.00002 0.00002 1.58562 A4 1.55599 0.00004 0.00000 -0.00002 -0.00002 1.55597 A5 1.57107 0.00000 0.00000 -0.00004 -0.00004 1.57104 A6 1.58586 -0.00003 0.00000 0.00003 0.00003 1.58589 A7 1.55574 0.00004 0.00000 -0.00003 -0.00003 1.55571 A8 1.57053 0.00000 0.00000 0.00001 0.00001 1.57054 A9 1.55574 0.00003 0.00000 -0.00004 -0.00003 1.55570 A10 1.58586 -0.00003 0.00000 0.00003 0.00003 1.58589 A11 1.55599 0.00004 0.00000 -0.00002 -0.00002 1.55597 A12 1.58561 -0.00004 0.00000 0.00002 0.00002 1.58562 A13 2.03725 -0.00063 0.00000 -0.00255 -0.00256 2.03469 A14 2.08258 -0.00023 0.00000 -0.00103 -0.00103 2.08155 A15 2.08206 -0.00023 0.00000 -0.00106 -0.00106 2.08100 A16 1.72868 0.00054 0.00000 0.00240 0.00240 1.73108 A17 1.72856 0.00055 0.00000 0.00241 0.00241 1.73097 A18 1.73540 0.00029 0.00000 0.00110 0.00110 1.73650 A19 2.08258 -0.00023 0.00000 -0.00103 -0.00103 2.08155 A20 2.03725 -0.00063 0.00000 -0.00256 -0.00256 2.03469 A21 2.08206 -0.00023 0.00000 -0.00106 -0.00106 2.08100 A22 1.72868 0.00054 0.00000 0.00240 0.00240 1.73108 A23 1.73540 0.00029 0.00000 0.00110 0.00110 1.73650 A24 1.72856 0.00055 0.00000 0.00241 0.00240 1.73097 A25 3.14147 0.00019 -0.00003 0.00294 0.00291 3.14438 A26 3.14148 0.00019 -0.00003 0.00299 0.00296 3.14444 A27 3.14169 -0.00019 0.00003 -0.00294 -0.00291 3.13878 A28 3.14170 -0.00019 0.00003 -0.00289 -0.00286 3.13884 A29 3.14125 -0.00001 0.00000 -0.00072 -0.00072 3.14053 A30 3.14185 0.00001 0.00000 0.00052 0.00052 3.14238 A31 3.14194 0.00000 0.00000 0.00022 0.00022 3.14216 A32 3.14116 -0.00001 0.00000 -0.00040 -0.00040 3.14076 D1 2.35841 0.00000 0.00000 -0.00054 -0.00054 2.35786 D2 -1.84794 0.00001 0.00000 -0.00032 -0.00032 -1.84826 D3 0.28220 -0.00001 0.00000 -0.00074 -0.00074 0.28145 D4 -2.35405 0.00000 0.00000 -0.00047 -0.00047 -2.35452 D5 -0.27721 0.00001 0.00000 -0.00025 -0.00025 -0.27746 D6 1.85292 -0.00001 0.00000 -0.00067 -0.00067 1.85225 D7 0.78755 0.00000 0.00000 -0.00050 -0.00050 0.78705 D8 2.86440 0.00001 0.00000 -0.00028 -0.00028 2.86412 D9 -1.28866 -0.00001 0.00000 -0.00070 -0.00070 -1.28936 D10 -0.78320 0.00000 0.00000 -0.00051 -0.00051 -0.78371 D11 1.29364 0.00001 0.00000 -0.00029 -0.00029 1.29335 D12 -2.85941 -0.00001 0.00000 -0.00071 -0.00071 -2.86012 D13 1.06475 -0.00001 0.00000 -0.00022 -0.00022 1.06453 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.06538 0.00001 0.00000 0.00020 0.00020 -1.06518 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.06475 0.00001 0.00000 0.00022 0.00022 -1.06453 D18 1.01146 0.00002 0.00000 0.00042 0.00042 1.01189 D19 -1.01146 -0.00002 0.00000 -0.00042 -0.00042 -1.01188 D20 1.06538 -0.00001 0.00000 -0.00020 -0.00020 1.06518 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.29365 -0.00001 0.00000 0.00032 0.00032 -1.29333 D23 0.78319 0.00000 0.00000 0.00054 0.00054 0.78373 D24 2.85940 0.00001 0.00000 0.00074 0.00074 2.86014 D25 -2.86438 -0.00001 0.00000 0.00025 0.00025 -2.86413 D26 -0.78754 0.00000 0.00000 0.00047 0.00047 -0.78707 D27 1.28867 0.00001 0.00000 0.00067 0.00067 1.28934 D28 0.27720 -0.00001 0.00000 0.00028 0.00028 0.27748 D29 2.35404 0.00000 0.00000 0.00050 0.00050 2.35454 D30 -1.85293 0.00001 0.00000 0.00070 0.00070 -1.85223 D31 1.84795 -0.00001 0.00000 0.00029 0.00029 1.84824 D32 -2.35839 0.00000 0.00000 0.00051 0.00051 -2.35788 D33 -0.28218 0.00001 0.00000 0.00071 0.00071 -0.28147 Item Value Threshold Converged? Maximum Force 0.003330 0.002500 NO RMS Force 0.000787 0.001667 YES Maximum Displacement 0.017672 0.010000 NO RMS Displacement 0.004373 0.006667 YES Predicted change in Energy=-4.625738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804200 -1.125878 0.000004 2 6 0 0.255250 -1.092296 0.000571 3 8 0 1.428461 -1.069894 -0.000045 4 6 0 -1.803734 -1.091702 -2.059437 5 8 0 -1.802777 -1.068888 -3.232648 6 6 0 -1.804700 -1.160057 2.059444 7 8 0 -1.805492 -1.182832 3.232656 8 6 0 -3.863649 -1.159464 -0.000527 9 8 0 -5.036861 -1.181825 -0.000081 10 15 0 -1.800581 -3.573223 -0.003668 11 15 0 -1.807826 1.321467 0.003683 12 17 0 -1.274412 2.414923 1.885698 13 17 0 -0.388630 2.328965 -1.410048 14 17 0 -3.687979 2.413919 -0.538319 15 17 0 -3.219781 -4.580717 1.410062 16 17 0 -2.333991 -4.666682 -1.885682 17 17 0 0.079570 -4.665677 0.538338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059724 0.000000 3 O 3.233146 1.173425 0.000000 4 C 2.059724 2.912567 3.832578 0.000000 5 O 3.233155 3.832718 4.570626 1.173434 0.000000 6 C 2.059723 2.913236 3.834443 4.119448 5.292878 7 O 3.233154 3.834219 4.574010 5.292878 6.466309 8 C 2.059723 4.119447 5.292868 2.913237 3.834319 9 O 3.233145 5.292869 6.466291 3.834342 4.574008 10 P 2.447350 3.222028 4.085754 3.222444 4.086321 11 P 2.447350 3.175302 4.023950 3.174880 4.023389 12 Cl 4.046454 4.265461 4.796405 5.304780 6.213983 13 Cl 3.990993 3.756255 4.103921 3.758350 4.106957 14 Cl 4.045810 5.304055 6.213265 4.260700 4.789921 15 Cl 3.990995 5.121678 5.993366 5.120140 5.991294 16 Cl 4.046453 4.799829 5.536115 3.618265 3.878225 17 Cl 4.045809 3.617888 3.878018 4.802975 5.540800 6 7 8 9 10 6 C 0.000000 7 O 1.173434 0.000000 8 C 2.912517 3.832758 0.000000 9 O 3.832621 4.570813 1.173425 0.000000 10 P 3.174872 4.023404 3.175294 4.023966 0.000000 11 P 3.222441 4.086293 3.222025 4.085726 4.894701 12 Cl 3.618270 3.878168 4.799817 5.536135 6.301147 13 Cl 5.120147 5.991237 5.121684 5.993305 6.229554 14 Cl 4.802960 5.540816 3.617893 3.877958 6.300317 15 Cl 3.758332 4.107028 3.756235 4.103992 2.242277 16 Cl 5.304770 6.214009 4.265470 4.796376 2.241017 17 Cl 4.260705 4.789887 5.304044 6.213291 2.241026 11 12 13 14 15 11 P 0.000000 12 Cl 2.241017 0.000000 13 Cl 2.242276 3.413786 0.000000 14 Cl 2.241026 3.420697 3.413625 0.000000 15 Cl 6.229550 7.276652 7.981989 7.276011 0.000000 16 Cl 6.301149 8.092907 7.276657 7.333729 3.413787 17 Cl 6.300318 7.333727 7.276018 8.091620 3.413626 16 17 16 Cl 0.000000 17 Cl 3.420695 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 -0.000002 0.000000 -0.000002 2 6 0 0.047279 1.442207 1.469783 3 8 0 0.077491 2.263122 2.307704 4 6 0 0.048137 -1.470226 1.441728 5 8 0 0.078910 -2.307291 2.263507 6 6 0 -0.048145 1.470201 -1.441755 7 8 0 -0.078878 2.307382 -2.263418 8 6 0 -0.047288 -1.442181 -1.469811 9 8 0 -0.077458 -2.263217 -2.307615 10 15 0 -2.447188 -0.000534 0.028396 11 15 0 2.447183 0.000534 -0.028411 12 17 0 3.531381 1.718036 -0.975439 13 17 0 3.473664 -0.015205 1.965052 14 17 0 3.530749 -1.702559 -1.001833 15 17 0 -3.473664 0.015202 -1.965069 16 17 0 -3.531388 -1.718032 0.975427 17 17 0 -3.530756 1.702561 1.001815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994025 0.1329162 0.1328359 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.6122485011 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-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=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.575941057 A.U. after 17 cycles Convg = 0.9568D-08 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12273. 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 -0.000010881 -0.000004250 0.000011301 2 6 0.001449298 0.000075556 -0.000026966 3 8 -0.001356531 -0.000054632 0.000018339 4 6 0.000032457 0.000078182 -0.001459174 5 8 -0.000014974 -0.000056583 0.001368043 6 6 -0.000012870 -0.000074085 0.001460610 7 8 0.000006128 0.000054645 -0.001368704 8 6 -0.001450535 -0.000071285 0.000006688 9 8 0.001357014 0.000052605 -0.000009197 10 15 0.000129502 0.000019494 -0.000129450 11 15 -0.000128382 -0.000019631 0.000128276 12 17 -0.000053686 -0.000103929 -0.000099865 13 17 0.000054223 -0.000076045 -0.000056044 14 17 0.000098541 -0.000102055 0.000055494 15 17 -0.000054227 0.000076156 0.000056054 16 17 0.000053466 0.000103860 0.000099862 17 17 -0.000098543 0.000101996 -0.000055268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460610 RMS 0.000562131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001369511 RMS 0.000313814 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 3 4 6 5 7 8 DE= -3.74D-05 DEPred=-4.63D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 7.3014D-01 5.1255D-02 Trust test= 8.09D-01 RLast= 1.71D-02 DXMaxT set to 4.34D-01 ITU= 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02752 0.03027 Eigenvalues --- 0.03127 0.03340 0.03448 0.06419 0.06419 Eigenvalues --- 0.08618 0.10131 0.11300 0.14077 0.14149 Eigenvalues --- 0.15471 0.15471 0.15471 0.16087 0.17987 Eigenvalues --- 0.18864 0.24287 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25086 Eigenvalues --- 0.25391 0.30293 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61931 0.61931 1.09434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.33900095D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84312 0.15688 Iteration 1 RMS(Cart)= 0.00145059 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89231 0.00009 0.00013 0.00060 0.00073 3.89304 R2 3.89232 0.00009 0.00012 0.00060 0.00072 3.89303 R3 3.89231 0.00009 0.00012 0.00060 0.00072 3.89304 R4 3.89231 0.00009 0.00013 0.00060 0.00073 3.89304 R5 4.62482 -0.00030 0.00111 -0.00342 -0.00232 4.62250 R6 4.62482 -0.00030 0.00111 -0.00343 -0.00232 4.62250 R7 2.21745 -0.00136 -0.00070 -0.00050 -0.00121 2.21625 R8 2.21747 -0.00137 -0.00071 -0.00051 -0.00122 2.21625 R9 2.21747 -0.00137 -0.00071 -0.00051 -0.00122 2.21625 R10 2.21745 -0.00136 -0.00071 -0.00050 -0.00121 2.21625 R11 4.23729 0.00004 0.00021 -0.00031 -0.00010 4.23719 R12 4.23491 -0.00015 0.00035 -0.00101 -0.00066 4.23425 R13 4.23492 -0.00015 0.00035 -0.00100 -0.00065 4.23427 R14 4.23491 -0.00015 0.00035 -0.00101 -0.00066 4.23425 R15 4.23729 0.00004 0.00021 -0.00031 -0.00010 4.23719 R16 4.23492 -0.00015 0.00035 -0.00100 -0.00065 4.23427 A1 1.57057 0.00000 -0.00001 -0.00003 -0.00004 1.57053 A2 1.57103 0.00000 0.00001 0.00000 0.00001 1.57104 A3 1.58562 0.00000 0.00000 0.00003 0.00003 1.58565 A4 1.55597 -0.00001 0.00000 -0.00003 -0.00003 1.55594 A5 1.57104 0.00000 0.00001 0.00000 0.00001 1.57104 A6 1.58589 0.00000 -0.00001 0.00003 0.00003 1.58592 A7 1.55571 -0.00001 0.00000 -0.00004 -0.00003 1.55567 A8 1.57054 0.00000 0.00000 0.00003 0.00003 1.57057 A9 1.55570 0.00000 0.00001 -0.00003 -0.00002 1.55568 A10 1.58589 0.00000 0.00000 0.00003 0.00003 1.58591 A11 1.55597 0.00000 0.00000 -0.00002 -0.00002 1.55595 A12 1.58562 0.00000 0.00000 0.00003 0.00002 1.58565 A13 2.03469 -0.00023 0.00040 -0.00133 -0.00093 2.03376 A14 2.08155 -0.00003 0.00016 -0.00035 -0.00019 2.08136 A15 2.08100 -0.00003 0.00017 -0.00034 -0.00018 2.08083 A16 1.73108 0.00016 -0.00038 0.00111 0.00073 1.73182 A17 1.73097 0.00016 -0.00038 0.00110 0.00072 1.73169 A18 1.73650 0.00004 -0.00017 0.00036 0.00018 1.73668 A19 2.08155 -0.00003 0.00016 -0.00035 -0.00019 2.08136 A20 2.03469 -0.00023 0.00040 -0.00133 -0.00092 2.03377 A21 2.08100 -0.00003 0.00017 -0.00034 -0.00018 2.08083 A22 1.73108 0.00016 -0.00038 0.00111 0.00073 1.73182 A23 1.73650 0.00004 -0.00017 0.00035 0.00018 1.73668 A24 1.73097 0.00016 -0.00038 0.00110 0.00073 1.73169 A25 3.14438 -0.00006 -0.00046 -0.00067 -0.00113 3.14325 A26 3.14444 -0.00007 -0.00046 -0.00074 -0.00120 3.14324 A27 3.13878 0.00006 0.00046 0.00062 0.00108 3.13986 A28 3.13884 0.00006 0.00045 0.00055 0.00100 3.13984 A29 3.14053 0.00003 0.00011 0.00073 0.00084 3.14137 A30 3.14238 -0.00003 -0.00008 -0.00071 -0.00079 3.14158 A31 3.14216 -0.00001 -0.00003 -0.00034 -0.00038 3.14178 A32 3.14076 0.00001 0.00006 0.00034 0.00041 3.14117 D1 2.35786 0.00000 0.00009 -0.00073 -0.00064 2.35722 D2 -1.84826 0.00000 0.00005 -0.00065 -0.00060 -1.84885 D3 0.28145 0.00000 0.00012 -0.00080 -0.00069 0.28077 D4 -2.35452 0.00000 0.00007 -0.00076 -0.00069 -2.35521 D5 -0.27746 0.00000 0.00004 -0.00068 -0.00064 -0.27810 D6 1.85225 0.00000 0.00011 -0.00083 -0.00073 1.85152 D7 0.78705 0.00000 0.00008 -0.00073 -0.00065 0.78640 D8 2.86412 0.00000 0.00004 -0.00065 -0.00061 2.86351 D9 -1.28936 0.00000 0.00011 -0.00080 -0.00069 -1.29005 D10 -0.78371 0.00000 0.00008 -0.00076 -0.00068 -0.78439 D11 1.29335 0.00000 0.00005 -0.00068 -0.00063 1.29272 D12 -2.86012 0.00000 0.00011 -0.00083 -0.00072 -2.86085 D13 1.06453 0.00000 0.00003 -0.00008 -0.00005 1.06448 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.06518 0.00000 -0.00003 0.00008 0.00004 -1.06513 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.06453 0.00000 -0.00003 0.00008 0.00005 -1.06448 D18 1.01189 0.00000 -0.00007 0.00016 0.00009 1.01198 D19 -1.01188 0.00000 0.00007 -0.00016 -0.00009 -1.01197 D20 1.06518 0.00000 0.00003 -0.00008 -0.00004 1.06514 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.29333 0.00000 -0.00005 0.00065 0.00059 -1.29274 D23 0.78373 0.00000 -0.00009 0.00073 0.00064 0.78437 D24 2.86014 0.00000 -0.00012 0.00081 0.00069 2.86083 D25 -2.86413 0.00000 -0.00004 0.00068 0.00064 -2.86349 D26 -0.78707 0.00000 -0.00007 0.00076 0.00069 -0.78638 D27 1.28934 0.00000 -0.00011 0.00084 0.00073 1.29008 D28 0.27748 0.00000 -0.00004 0.00065 0.00060 0.27808 D29 2.35454 0.00000 -0.00008 0.00073 0.00065 2.35519 D30 -1.85223 0.00000 -0.00011 0.00081 0.00070 -1.85154 D31 1.84824 0.00000 -0.00005 0.00068 0.00063 1.84887 D32 -2.35788 0.00000 -0.00008 0.00076 0.00068 -2.35720 D33 -0.28147 0.00000 -0.00011 0.00084 0.00073 -0.28074 Item Value Threshold Converged? Maximum Force 0.001370 0.002500 YES RMS Force 0.000314 0.001667 YES Maximum Displacement 0.005222 0.010000 YES RMS Displacement 0.001451 0.006667 YES Predicted change in Energy=-4.977688D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0597 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.0597 -DE/DX = 0.0001 ! ! R3 R(1,6) 2.0597 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.0597 -DE/DX = 0.0001 ! ! R5 R(1,10) 2.4474 -DE/DX = -0.0003 ! ! R6 R(1,11) 2.4474 -DE/DX = -0.0003 ! ! R7 R(2,3) 1.1734 -DE/DX = -0.0014 ! ! R8 R(4,5) 1.1734 -DE/DX = -0.0014 ! ! R9 R(6,7) 1.1734 -DE/DX = -0.0014 ! ! R10 R(8,9) 1.1734 -DE/DX = -0.0014 ! ! R11 R(10,15) 2.2423 -DE/DX = 0.0 ! ! R12 R(10,16) 2.241 -DE/DX = -0.0001 ! ! R13 R(10,17) 2.241 -DE/DX = -0.0001 ! ! R14 R(11,12) 2.241 -DE/DX = -0.0001 ! ! R15 R(11,13) 2.2423 -DE/DX = 0.0 ! ! R16 R(11,14) 2.241 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 89.9873 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0136 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.8495 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.1506 -DE/DX = 0.0 ! ! A5 A(4,1,8) 90.0137 -DE/DX = 0.0 ! ! A6 A(4,1,10) 90.8647 -DE/DX = 0.0 ! ! A7 A(4,1,11) 89.1354 -DE/DX = 0.0 ! ! A8 A(6,1,8) 89.9854 -DE/DX = 0.0 ! ! A9 A(6,1,10) 89.1352 -DE/DX = 0.0 ! ! A10 A(6,1,11) 90.8647 -DE/DX = 0.0 ! ! A11 A(8,1,10) 89.1504 -DE/DX = 0.0 ! ! A12 A(8,1,11) 90.8495 -DE/DX = 0.0 ! ! A13 A(1,10,15) 116.5792 -DE/DX = -0.0002 ! ! A14 A(1,10,16) 119.2641 -DE/DX = 0.0 ! ! A15 A(1,10,17) 119.2326 -DE/DX = 0.0 ! ! A16 A(15,10,16) 99.1837 -DE/DX = 0.0002 ! ! A17 A(15,10,17) 99.1771 -DE/DX = 0.0002 ! ! A18 A(16,10,17) 99.4942 -DE/DX = 0.0 ! ! A19 A(1,11,12) 119.2642 -DE/DX = 0.0 ! ! A20 A(1,11,13) 116.5791 -DE/DX = -0.0002 ! ! A21 A(1,11,14) 119.2327 -DE/DX = 0.0 ! ! A22 A(12,11,13) 99.1837 -DE/DX = 0.0002 ! ! A23 A(12,11,14) 99.4943 -DE/DX = 0.0 ! ! A24 A(13,11,14) 99.1771 -DE/DX = 0.0002 ! ! A25 L(1,2,3,10,-1) 180.1596 -DE/DX = -0.0001 ! ! A26 L(1,4,5,10,-1) 180.1632 -DE/DX = -0.0001 ! ! A27 L(1,6,7,10,-1) 179.8387 -DE/DX = 0.0001 ! ! A28 L(1,8,9,10,-1) 179.8425 -DE/DX = 0.0001 ! ! A29 L(1,2,3,10,-2) 179.9392 -DE/DX = 0.0 ! ! A30 L(1,4,5,10,-2) 180.0449 -DE/DX = 0.0 ! ! A31 L(1,6,7,10,-2) 180.0324 -DE/DX = 0.0 ! ! A32 L(1,8,9,10,-2) 179.9523 -DE/DX = 0.0 ! ! D1 D(2,1,10,15) 135.0956 -DE/DX = 0.0 ! ! D2 D(2,1,10,16) -105.8972 -DE/DX = 0.0 ! ! D3 D(2,1,10,17) 16.126 -DE/DX = 0.0 ! ! D4 D(4,1,10,15) -134.9042 -DE/DX = 0.0 ! ! D5 D(4,1,10,16) -15.8971 -DE/DX = 0.0 ! ! D6 D(4,1,10,17) 106.1261 -DE/DX = 0.0 ! ! D7 D(6,1,10,15) 45.0948 -DE/DX = 0.0 ! ! D8 D(6,1,10,16) 164.1019 -DE/DX = 0.0 ! ! D9 D(6,1,10,17) -73.8749 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) -44.9034 -DE/DX = 0.0 ! ! D11 D(8,1,10,16) 74.1037 -DE/DX = 0.0 ! ! D12 D(8,1,10,17) -163.873 -DE/DX = 0.0 ! ! D13 D(15,10,11,12) 60.993 -DE/DX = 0.0 ! ! D14 D(15,10,11,13) -179.9999 -DE/DX = 0.0 ! ! D15 D(15,10,11,14) -61.0303 -DE/DX = 0.0 ! ! D16 D(16,10,11,12) -179.9999 -DE/DX = 0.0 ! ! D17 D(16,10,11,13) -60.9928 -DE/DX = 0.0 ! ! D18 D(16,10,11,14) 57.9768 -DE/DX = 0.0 ! ! D19 D(17,10,11,12) -57.9766 -DE/DX = 0.0 ! ! D20 D(17,10,11,13) 61.0305 -DE/DX = 0.0 ! ! D21 D(17,10,11,14) -179.9999 -DE/DX = 0.0 ! ! D22 D(2,1,11,12) -74.1025 -DE/DX = 0.0 ! ! D23 D(2,1,11,13) 44.9045 -DE/DX = 0.0 ! ! D24 D(2,1,11,14) 163.874 -DE/DX = 0.0 ! ! D25 D(4,1,11,12) -164.1027 -DE/DX = 0.0 ! ! D26 D(4,1,11,13) -45.0957 -DE/DX = 0.0 ! ! D27 D(4,1,11,14) 73.8739 -DE/DX = 0.0 ! ! D28 D(6,1,11,12) 15.8983 -DE/DX = 0.0 ! ! D29 D(6,1,11,13) 134.9053 -DE/DX = 0.0 ! ! D30 D(6,1,11,14) -106.1251 -DE/DX = 0.0 ! ! D31 D(8,1,11,12) 105.8965 -DE/DX = 0.0 ! ! D32 D(8,1,11,13) -135.0965 -DE/DX = 0.0 ! ! D33 D(8,1,11,14) -16.127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.804200 -1.125878 0.000004 2 6 0 0.255250 -1.092296 0.000571 3 8 0 1.428461 -1.069894 -0.000045 4 6 0 -1.803734 -1.091702 -2.059437 5 8 0 -1.802777 -1.068888 -3.232648 6 6 0 -1.804700 -1.160057 2.059444 7 8 0 -1.805492 -1.182832 3.232656 8 6 0 -3.863649 -1.159464 -0.000527 9 8 0 -5.036861 -1.181825 -0.000081 10 15 0 -1.800581 -3.573223 -0.003668 11 15 0 -1.807826 1.321467 0.003683 12 17 0 -1.274412 2.414923 1.885698 13 17 0 -0.388630 2.328965 -1.410048 14 17 0 -3.687979 2.413919 -0.538319 15 17 0 -3.219781 -4.580717 1.410062 16 17 0 -2.333991 -4.666682 -1.885682 17 17 0 0.079570 -4.665677 0.538338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059724 0.000000 3 O 3.233146 1.173425 0.000000 4 C 2.059724 2.912567 3.832578 0.000000 5 O 3.233155 3.832718 4.570626 1.173434 0.000000 6 C 2.059723 2.913236 3.834443 4.119448 5.292878 7 O 3.233154 3.834219 4.574010 5.292878 6.466309 8 C 2.059723 4.119447 5.292868 2.913237 3.834319 9 O 3.233145 5.292869 6.466291 3.834342 4.574008 10 P 2.447350 3.222028 4.085754 3.222444 4.086321 11 P 2.447350 3.175302 4.023950 3.174880 4.023389 12 Cl 4.046454 4.265461 4.796405 5.304780 6.213983 13 Cl 3.990993 3.756255 4.103921 3.758350 4.106957 14 Cl 4.045810 5.304055 6.213265 4.260700 4.789921 15 Cl 3.990995 5.121678 5.993366 5.120140 5.991294 16 Cl 4.046453 4.799829 5.536115 3.618265 3.878225 17 Cl 4.045809 3.617888 3.878018 4.802975 5.540800 6 7 8 9 10 6 C 0.000000 7 O 1.173434 0.000000 8 C 2.912517 3.832758 0.000000 9 O 3.832621 4.570813 1.173425 0.000000 10 P 3.174872 4.023404 3.175294 4.023966 0.000000 11 P 3.222441 4.086293 3.222025 4.085726 4.894701 12 Cl 3.618270 3.878168 4.799817 5.536135 6.301147 13 Cl 5.120147 5.991237 5.121684 5.993305 6.229554 14 Cl 4.802960 5.540816 3.617893 3.877958 6.300317 15 Cl 3.758332 4.107028 3.756235 4.103992 2.242277 16 Cl 5.304770 6.214009 4.265470 4.796376 2.241017 17 Cl 4.260705 4.789887 5.304044 6.213291 2.241026 11 12 13 14 15 11 P 0.000000 12 Cl 2.241017 0.000000 13 Cl 2.242276 3.413786 0.000000 14 Cl 2.241026 3.420697 3.413625 0.000000 15 Cl 6.229550 7.276652 7.981989 7.276011 0.000000 16 Cl 6.301149 8.092907 7.276657 7.333729 3.413787 17 Cl 6.300318 7.333727 7.276018 8.091620 3.413626 16 17 16 Cl 0.000000 17 Cl 3.420695 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 -0.000002 0.000000 -0.000002 2 6 0 0.047279 1.442207 1.469783 3 8 0 0.077491 2.263122 2.307704 4 6 0 0.048137 -1.470226 1.441728 5 8 0 0.078910 -2.307291 2.263507 6 6 0 -0.048145 1.470201 -1.441755 7 8 0 -0.078878 2.307382 -2.263418 8 6 0 -0.047288 -1.442181 -1.469811 9 8 0 -0.077458 -2.263217 -2.307615 10 15 0 -2.447188 -0.000534 0.028396 11 15 0 2.447183 0.000534 -0.028411 12 17 0 3.531381 1.718036 -0.975439 13 17 0 3.473664 -0.015205 1.965052 14 17 0 3.530749 -1.702559 -1.001833 15 17 0 -3.473664 0.015202 -1.965069 16 17 0 -3.531388 -1.718032 0.975427 17 17 0 -3.530756 1.702561 1.001815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994025 0.1329162 0.1328359 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28314 -19.28314 -19.28314 -19.28314 -10.37089 Alpha occ. eigenvalues -- -10.37089 -10.37088 -10.37088 -2.53017 -1.55951 Alpha occ. eigenvalues -- -1.55490 -1.55483 -1.20050 -1.19990 -1.19952 Alpha occ. eigenvalues -- -1.19951 -0.90487 -0.90414 -0.85124 -0.85123 Alpha occ. eigenvalues -- -0.85065 -0.85065 -0.67902 -0.66690 -0.62332 Alpha occ. eigenvalues -- -0.60733 -0.59695 -0.59695 -0.52206 -0.51339 Alpha occ. eigenvalues -- -0.50934 -0.50679 -0.50676 -0.50417 -0.50092 Alpha occ. eigenvalues -- -0.50092 -0.49682 -0.49012 -0.47137 -0.47101 Alpha occ. eigenvalues -- -0.46736 -0.46506 -0.46448 -0.44286 -0.44278 Alpha occ. eigenvalues -- -0.43796 -0.37792 -0.37782 -0.37728 -0.37722 Alpha occ. eigenvalues -- -0.36854 -0.35886 -0.35850 -0.35835 -0.35796 Alpha occ. eigenvalues -- -0.35267 -0.35260 -0.35103 -0.29565 -0.29541 Alpha occ. eigenvalues -- -0.29370 Alpha virt. eigenvalues -- -0.18318 -0.16624 -0.14317 -0.14284 -0.10672 Alpha virt. eigenvalues -- -0.10558 -0.10103 -0.10085 -0.09868 -0.09084 Alpha virt. eigenvalues -- -0.05079 -0.03727 -0.03723 -0.02658 -0.01573 Alpha virt. eigenvalues -- 0.00932 0.01908 0.01936 0.02452 0.04393 Alpha virt. eigenvalues -- 0.19231 0.21804 0.21845 0.21857 0.22304 Alpha virt. eigenvalues -- 0.27093 0.27220 0.29599 0.29774 0.30721 Alpha virt. eigenvalues -- 0.31789 0.32342 0.34960 0.35110 0.36945 Alpha virt. eigenvalues -- 0.42050 0.42200 0.43852 0.48046 0.48083 Alpha virt. eigenvalues -- 0.48472 0.49122 0.51770 0.53982 0.54219 Alpha virt. eigenvalues -- 0.55936 0.56080 0.56848 0.62415 0.63171 Alpha virt. eigenvalues -- 0.63864 0.64491 0.65755 0.66187 0.66326 Alpha virt. eigenvalues -- 0.66365 0.66637 0.67242 0.68970 0.69477 Alpha virt. eigenvalues -- 0.70736 0.70851 0.72703 0.72762 0.72816 Alpha virt. eigenvalues -- 0.73529 0.75906 0.76206 0.77064 0.78206 Alpha virt. eigenvalues -- 0.79107 0.79168 0.79817 0.80376 0.82580 Alpha virt. eigenvalues -- 0.82739 0.87118 0.87925 0.89212 0.91843 Alpha virt. eigenvalues -- 0.92522 1.16311 1.20548 1.20623 1.66886 Alpha virt. eigenvalues -- 1.74688 1.74712 1.76573 5.98707 6.16411 Alpha virt. eigenvalues -- 6.29423 6.61066 6.72058 7.93409 12.32335 Alpha virt. eigenvalues -- 15.96159 17.28286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.306037 -0.019634 0.009850 -0.019703 0.009858 -0.019702 2 C -0.019634 5.333328 0.596109 0.009274 -0.000417 0.009265 3 O 0.009850 0.596109 7.479241 -0.000417 0.000035 -0.000446 4 C -0.019703 0.009274 -0.000417 5.333399 0.596095 -0.012521 5 O 0.009858 -0.000417 0.000035 0.596095 7.479259 0.000029 6 C -0.019702 0.009265 -0.000446 -0.012521 0.000029 5.333392 7 O 0.009859 -0.000446 0.000035 0.000029 0.000000 0.596094 8 C -0.019634 -0.012525 0.000029 0.009264 -0.000446 0.009278 9 O 0.009851 0.000029 0.000000 -0.000446 0.000035 -0.000417 10 P -0.007428 -0.004012 -0.001237 -0.003984 -0.001238 -0.008380 11 P -0.007424 -0.008341 -0.001060 -0.008380 -0.001059 -0.003984 12 Cl -0.054381 0.001308 0.000021 0.000048 0.000000 0.002350 13 Cl -0.057913 0.002065 0.000067 0.002067 0.000067 0.000217 14 Cl -0.054419 0.000048 0.000000 0.001317 0.000021 0.000550 15 Cl -0.057913 0.000215 0.000000 0.000217 0.000000 0.002068 16 Cl -0.054381 0.000553 0.000000 0.002351 0.000009 0.000048 17 Cl -0.054419 0.002344 0.000008 0.000550 0.000000 0.001317 7 8 9 10 11 12 1 Mo 0.009859 -0.019634 0.009851 -0.007428 -0.007424 -0.054381 2 C -0.000446 -0.012525 0.000029 -0.004012 -0.008341 0.001308 3 O 0.000035 0.000029 0.000000 -0.001237 -0.001060 0.000021 4 C 0.000029 0.009264 -0.000446 -0.003984 -0.008380 0.000048 5 O 0.000000 -0.000446 0.000035 -0.001238 -0.001059 0.000000 6 C 0.596094 0.009278 -0.000417 -0.008380 -0.003984 0.002350 7 O 7.479261 -0.000417 0.000035 -0.001059 -0.001238 0.000009 8 C -0.000417 5.333322 0.596107 -0.008342 -0.004012 0.000553 9 O 0.000035 0.596107 7.479242 -0.001060 -0.001237 0.000000 10 P -0.001059 -0.008342 -0.001060 4.251216 -0.004741 0.000037 11 P -0.001238 -0.004012 -0.001237 -0.004741 4.251212 0.165881 12 Cl 0.000009 0.000553 0.000000 0.000037 0.165881 7.068799 13 Cl 0.000000 0.000215 0.000000 0.000047 0.160412 -0.033988 14 Cl 0.000000 0.002343 0.000008 0.000037 0.165830 -0.033818 15 Cl 0.000067 0.002065 0.000067 0.160412 0.000047 0.000000 16 Cl 0.000000 0.001308 0.000021 0.165881 0.000037 0.000000 17 Cl 0.000021 0.000048 0.000000 0.165830 0.000037 0.000000 13 14 15 16 17 1 Mo -0.057913 -0.054419 -0.057913 -0.054381 -0.054419 2 C 0.002065 0.000048 0.000215 0.000553 0.002344 3 O 0.000067 0.000000 0.000000 0.000000 0.000008 4 C 0.002067 0.001317 0.000217 0.002351 0.000550 5 O 0.000067 0.000021 0.000000 0.000009 0.000000 6 C 0.000217 0.000550 0.002068 0.000048 0.001317 7 O 0.000000 0.000000 0.000067 0.000000 0.000021 8 C 0.000215 0.002343 0.002065 0.001308 0.000048 9 O 0.000000 0.000008 0.000067 0.000021 0.000000 10 P 0.000047 0.000037 0.160412 0.165881 0.165830 11 P 0.160412 0.165830 0.000047 0.000037 0.000037 12 Cl -0.033988 -0.033818 0.000000 0.000000 0.000000 13 Cl 7.083013 -0.033997 0.000000 0.000000 0.000000 14 Cl -0.033997 7.068956 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.083012 -0.033988 -0.033997 16 Cl 0.000000 0.000000 -0.033988 7.068797 -0.033818 17 Cl 0.000000 0.000000 -0.033997 -0.033818 7.068954 Mulliken atomic charges: 1 1 Mo 0.081496 2 C 0.090840 3 O -0.082235 4 C 0.090840 5 O -0.082248 6 C 0.090844 7 O -0.082248 8 C 0.090843 9 O -0.082236 10 P 0.298020 11 P 0.298020 12 Cl -0.116820 13 Cl -0.122272 14 Cl -0.116876 15 Cl -0.122272 16 Cl -0.116819 17 Cl -0.116876 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081496 2 C 0.090840 3 O -0.082235 4 C 0.090840 5 O -0.082248 6 C 0.090844 7 O -0.082248 8 C 0.090843 9 O -0.082236 10 P 0.298020 11 P 0.298020 12 Cl -0.116820 13 Cl -0.122272 14 Cl -0.116876 15 Cl -0.122272 16 Cl -0.116819 17 Cl -0.116876 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4596.5274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.7292 YY= -173.1447 ZZ= -173.3390 XY= 0.0119 XZ= -0.6368 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3249 YY= 2.2596 ZZ= 2.0653 XY= 0.0119 XZ= -0.6368 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0034 XYY= -0.0003 XXY= 0.0000 XXZ= 0.0004 XZZ= -0.0005 YZZ= 0.0000 YYZ= 0.0017 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6754.5858 YYYY= -2009.8429 ZZZZ= -2006.3168 XXXY= 0.0353 XXXZ= -1.8058 YYYX= 0.0931 YYYZ= 1.9187 ZZZX= -3.6349 ZZZY= -1.9139 XXYY= -1430.8953 XXZZ= -1433.6699 YYZZ= -735.2620 XXYZ= 0.0132 YYXZ= -2.2635 ZZXY= 0.0143 N-N= 9.956122485011D+02 E-N=-3.393986614120D+03 KE= 5.115212782755D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\28-O ct-2011\0\\# opt=loose b3lyp/lanl2dz geom=connectivity\\Trans optimisa tion\\0,1\Mo,-1.8041998487,-1.1258780311,0.0000037687\C,0.2552502938,- 1.0922955277,0.0005706761\O,1.4284614228,-1.0698936173,-0.000045139\C, -1.803733994,-1.0917021964,-2.0594370658\O,-1.8027767674,-1.0688880728 ,-3.2326484563\C,-1.8046995029,-1.1600573702,2.0594435374\O,-1.8054921 274,-1.1828323916,3.2326560533\C,-3.8636489722,-1.1594641198,-0.000527 3332\O,-5.0368610984,-1.181825091,-0.0000807737\P,-1.8005811391,-3.573 2229437,-0.0036675658\P,-1.807825546,1.3214669339,0.0036828124\Cl,-1.2 744115588,2.4149232557,1.8856978704\Cl,-0.388630001,2.328965472,-1.410 0477135\Cl,-3.6879791578,2.4139194556,-0.5383193114\Cl,-3.2197809243,- 4.5807165739,1.4100624299\Cl,-2.3339912999,-4.6666820602,-1.8856819731 \Cl,0.0795704313,-4.6656769916,0.5383381835\\Version=EM64L-G09RevB.01\ State=1-A\HF=-623.5759411\RMSD=9.568e-09\RMSF=5.621e-04\Dipole=-0.0000 629,-0.0000322,0.0000644\Quadrupole=1.6024298,-3.2060309,1.6036011,-0. 3634319,0.0769354,0.3699125\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 21 minutes 42.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 14:23:48 2011.