Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47449/Gau-5195.inp -scrdir=/home/scan-user-1/run/47449/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 5196. 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.211367.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; ---------------- Cis optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -3.88811 2.02098 0. C -5.94811 2.02098 0. O -7.26811 2.02098 0. C -3.88811 -0.03902 0. O -3.88811 -1.35902 0. C -3.88811 2.02098 2.06 O -3.88811 2.02098 3.38 C -3.88811 2.02098 -2.06 O -3.88811 2.02098 -3.38 P -1.54811 2.02098 0. P -3.88811 4.36098 0. Cl -0.86811 0.09765 0.00126 Cl -0.86811 2.98155 -1.66628 Cl -0.86811 2.98374 1.66502 Cl -2.92682 5.04098 1.66587 Cl -2.92608 5.04098 -1.66544 Cl -5.81144 5.04098 -0.00043 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(10,12) 2.04 estimate D2E/DX2 ! ! R12 R(10,13) 2.04 estimate D2E/DX2 ! ! R13 R(10,14) 2.04 estimate D2E/DX2 ! ! R14 R(11,15) 2.04 estimate D2E/DX2 ! ! R15 R(11,16) 2.04 estimate D2E/DX2 ! ! R16 R(11,17) 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(2,1,8) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,11) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,11) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,10,14) 109.4713 estimate D2E/DX2 ! ! A18 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,11,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,11,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,11,17) 109.4713 estimate D2E/DX2 ! ! A25 L(1,2,3,11,-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(1,2,3,11,-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(4,1,10,12) -0.0376 estimate D2E/DX2 ! ! D2 D(4,1,10,13) 119.9624 estimate D2E/DX2 ! ! D3 D(4,1,10,14) -120.0376 estimate D2E/DX2 ! ! D4 D(6,1,10,12) 89.9624 estimate D2E/DX2 ! ! D5 D(6,1,10,13) -150.0376 estimate D2E/DX2 ! ! D6 D(6,1,10,14) -30.0376 estimate D2E/DX2 ! ! D7 D(8,1,10,12) -90.0376 estimate D2E/DX2 ! ! D8 D(8,1,10,13) 29.9624 estimate D2E/DX2 ! ! D9 D(8,1,10,14) 149.9624 estimate D2E/DX2 ! ! D10 D(11,1,10,12) 179.9624 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -60.0376 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 59.9624 estimate D2E/DX2 ! ! D13 D(2,1,11,15) 119.9873 estimate D2E/DX2 ! ! D14 D(2,1,11,16) -120.0127 estimate D2E/DX2 ! ! D15 D(2,1,11,17) -0.0127 estimate D2E/DX2 ! ! D16 D(6,1,11,15) 29.9873 estimate D2E/DX2 ! ! D17 D(6,1,11,16) 149.9873 estimate D2E/DX2 ! ! D18 D(6,1,11,17) -90.0127 estimate D2E/DX2 ! ! D19 D(8,1,11,15) -150.0127 estimate D2E/DX2 ! ! D20 D(8,1,11,16) -30.0127 estimate D2E/DX2 ! ! D21 D(8,1,11,17) 89.9873 estimate D2E/DX2 ! ! D22 D(10,1,11,15) -60.0127 estimate D2E/DX2 ! ! D23 D(10,1,11,16) 59.9873 estimate D2E/DX2 ! ! D24 D(10,1,11,17) 179.9873 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.888112 2.020979 0.000000 2 6 0 -5.948112 2.020979 0.000000 3 8 0 -7.268112 2.020979 0.000000 4 6 0 -3.888112 -0.039021 0.000000 5 8 0 -3.888112 -1.359021 0.000000 6 6 0 -3.888112 2.020979 2.060000 7 8 0 -3.888112 2.020979 3.380000 8 6 0 -3.888112 2.020979 -2.060000 9 8 0 -3.888112 2.020979 -3.380000 10 15 0 -1.548112 2.020979 0.000000 11 15 0 -3.888112 4.360979 0.000000 12 17 0 -0.868113 0.097649 0.001262 13 17 0 -0.868112 2.981551 -1.666284 14 17 0 -0.868113 2.983737 1.665022 15 17 0 -2.926816 5.040979 1.665866 16 17 0 -2.926077 5.040978 -1.665440 17 17 0 -5.811443 5.040978 -0.000426 --------------------------------------------------------------------- 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 2.913280 3.958282 7 O 3.380000 3.958282 4.780042 3.958282 4.780042 8 C 2.060000 2.913280 3.958282 2.913280 3.958282 9 O 3.380000 3.958282 4.780042 3.958282 4.780042 10 P 2.340000 4.400000 5.720000 3.117563 4.110961 11 P 2.340000 3.117563 4.110961 4.400000 5.720000 12 Cl 3.580447 5.431905 6.682753 3.023091 3.352952 13 Cl 3.580447 5.431906 6.682754 4.584840 5.544138 14 Cl 3.580446 5.431905 6.682753 4.585822 5.545471 15 Cl 3.580447 4.585165 5.544580 5.431906 6.682754 16 Cl 3.580447 4.585497 5.545029 5.431905 6.682753 17 Cl 3.580446 3.023090 3.352951 5.431905 6.682753 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 4.120000 5.440000 0.000000 9 O 5.440000 6.760000 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 3.309260 12 Cl 4.130133 4.922953 4.131392 4.924686 2.040000 13 Cl 4.891655 5.958866 3.193448 3.602766 2.040000 14 Cl 3.194262 3.603949 4.891123 5.958149 2.040000 15 Cl 3.193718 3.603158 4.891479 5.958629 3.714342 16 Cl 4.891299 5.958387 3.193992 3.603557 3.713876 17 Cl 4.130975 4.924112 4.130550 4.923527 5.224594 11 12 13 14 15 11 P 0.000000 12 Cl 5.224594 0.000000 13 Cl 3.714798 3.331306 0.000000 14 Cl 3.713420 3.331307 3.331306 0.000000 15 Cl 2.040000 5.607645 4.425238 2.910413 0.000000 16 Cl 2.040000 5.607996 2.911437 4.422605 3.331306 17 Cl 2.040000 6.990924 5.608284 5.607358 3.331306 16 17 16 Cl 0.000000 17 Cl 3.331307 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 0.920591 0.000000 2 6 0 -1.456640 2.377231 0.000000 3 8 0 -2.390021 3.310612 0.000000 4 6 0 1.456640 2.377231 0.000000 5 8 0 2.390021 3.310612 0.000000 6 6 0 0.000000 0.920591 -2.060000 7 8 0 0.000000 0.920591 -3.380000 8 6 0 0.000000 0.920591 2.060000 9 8 0 0.000000 0.920591 3.380000 10 15 0 1.654630 -0.734038 0.000000 11 15 0 -1.654630 -0.734038 0.000000 12 17 0 3.495462 0.145129 -0.001262 13 17 0 1.456236 -1.894098 1.666284 14 17 0 1.454689 -1.895644 -1.665022 15 17 0 -1.455724 -1.894610 -1.665866 16 17 0 -1.455201 -1.895132 1.665440 17 17 0 -3.495462 0.145130 0.000426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2515462 0.2097477 0.1866390 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 1031.9669012152 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= 12238. 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 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.327725709 A.U. after 17 cycles Convg = 0.3286D-08 -V/T = 2.2201 ********************************************************************** 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 -- -19.25559 -19.25559 -19.24868 -19.24868 -10.36828 Alpha occ. eigenvalues -- -10.36827 -10.36593 -10.36592 -2.51815 -1.54590 Alpha occ. eigenvalues -- -1.54587 -1.54565 -1.09127 -1.09071 -1.08474 Alpha occ. eigenvalues -- -1.08440 -0.98618 -0.97689 -0.91405 -0.90743 Alpha occ. eigenvalues -- -0.90074 -0.89885 -0.68478 -0.66847 -0.62147 Alpha occ. eigenvalues -- -0.59414 -0.58878 -0.58864 -0.52988 -0.52553 Alpha occ. eigenvalues -- -0.51338 -0.51222 -0.50955 -0.48494 -0.47944 Alpha occ. eigenvalues -- -0.45711 -0.45677 -0.45555 -0.44425 -0.44398 Alpha occ. eigenvalues -- -0.44222 -0.43262 -0.43162 -0.42688 -0.42105 Alpha occ. eigenvalues -- -0.41616 -0.41602 -0.41206 -0.40304 -0.39837 Alpha occ. eigenvalues -- -0.39795 -0.39103 -0.38633 -0.38039 -0.36756 Alpha occ. eigenvalues -- -0.35720 -0.35584 -0.34000 -0.28873 -0.28514 Alpha occ. eigenvalues -- -0.28434 Alpha virt. eigenvalues -- -0.15880 -0.14999 -0.12114 -0.12036 -0.11199 Alpha virt. eigenvalues -- -0.11120 -0.09431 -0.09392 -0.07415 -0.06601 Alpha virt. eigenvalues -- -0.05763 -0.03769 -0.03619 -0.03428 -0.00802 Alpha virt. eigenvalues -- -0.00686 0.02598 0.02823 0.03505 0.06455 Alpha virt. eigenvalues -- 0.16477 0.19238 0.21212 0.21411 0.25641 Alpha virt. eigenvalues -- 0.26085 0.26725 0.27164 0.29740 0.31305 Alpha virt. eigenvalues -- 0.33038 0.36357 0.36918 0.37934 0.38352 Alpha virt. eigenvalues -- 0.39195 0.40606 0.42026 0.42599 0.42677 Alpha virt. eigenvalues -- 0.46638 0.47389 0.47510 0.49112 0.49470 Alpha virt. eigenvalues -- 0.51664 0.52863 0.54122 0.60161 0.60320 Alpha virt. eigenvalues -- 0.62398 0.64102 0.64900 0.64965 0.65158 Alpha virt. eigenvalues -- 0.65880 0.67684 0.69854 0.70309 0.70319 Alpha virt. eigenvalues -- 0.70650 0.71117 0.72581 0.74420 0.75615 Alpha virt. eigenvalues -- 0.77107 0.77195 0.78212 0.78949 0.79558 Alpha virt. eigenvalues -- 0.80799 0.82421 0.82512 0.84202 0.84392 Alpha virt. eigenvalues -- 0.85726 0.85887 0.88622 0.89735 0.90709 Alpha virt. eigenvalues -- 0.92106 1.18447 1.18869 1.23451 1.58377 Alpha virt. eigenvalues -- 1.73363 1.76519 1.76745 6.55103 7.32458 Alpha virt. eigenvalues -- 7.56349 7.82642 8.52431 8.79303 13.88261 Alpha virt. eigenvalues -- 17.76213 18.50012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.728541 -0.032943 0.001716 -0.032943 0.001716 0.006254 2 C -0.032943 5.508312 0.516682 -0.026009 0.000021 -0.004580 3 O 0.001716 0.516682 7.689271 0.000021 0.000018 -0.000423 4 C -0.032943 -0.026009 0.000021 5.508312 0.516682 -0.004573 5 O 0.001716 0.000021 0.000018 0.516682 7.689271 -0.000422 6 C 0.006254 -0.004580 -0.000423 -0.004573 -0.000422 5.424098 7 O 0.002569 -0.000382 0.000024 -0.000383 0.000024 0.516066 8 C 0.006212 -0.004576 -0.000422 -0.004583 -0.000423 -0.010198 9 O 0.002568 -0.000382 0.000024 -0.000382 0.000024 0.000025 10 P -0.175543 -0.009342 0.000036 -0.012200 -0.001517 -0.000896 11 P -0.175543 -0.012200 -0.001517 -0.009342 0.000036 -0.000903 12 Cl -0.103547 0.000633 0.000000 -0.032857 -0.002538 -0.001591 13 Cl -0.106929 0.000677 0.000000 -0.000048 -0.000002 -0.000161 14 Cl -0.106926 0.000677 0.000000 -0.000048 -0.000002 -0.020221 15 Cl -0.106929 -0.000049 -0.000002 0.000677 0.000000 -0.020246 16 Cl -0.106926 -0.000048 -0.000002 0.000677 0.000000 -0.000161 17 Cl -0.103547 -0.032857 -0.002538 0.000633 0.000000 -0.001587 7 8 9 10 11 12 1 Mo 0.002569 0.006212 0.002568 -0.175543 -0.175543 -0.103547 2 C -0.000382 -0.004576 -0.000382 -0.009342 -0.012200 0.000633 3 O 0.000024 -0.000422 0.000024 0.000036 -0.001517 0.000000 4 C -0.000383 -0.004583 -0.000382 -0.012200 -0.009342 -0.032857 5 O 0.000024 -0.000423 0.000024 -0.001517 0.000036 -0.002538 6 C 0.516066 -0.010198 0.000025 -0.000896 -0.000903 -0.001591 7 O 7.686902 0.000025 0.000000 -0.001362 -0.001362 0.000031 8 C 0.000025 5.424180 0.516072 -0.000901 -0.000894 -0.001586 9 O 0.000000 0.516072 7.686895 -0.001362 -0.001362 0.000031 10 P -0.001362 -0.000901 -0.001362 4.671009 -0.021688 0.137739 11 P -0.001362 -0.000894 -0.001362 -0.021688 4.671009 0.000001 12 Cl 0.000031 -0.001586 0.000031 0.137739 0.000001 7.135720 13 Cl -0.000001 -0.020263 -0.000268 0.130973 -0.011848 -0.046000 14 Cl -0.000262 -0.000161 -0.000001 0.130926 -0.011892 -0.046002 15 Cl -0.000266 -0.000161 -0.000001 -0.011868 0.130963 -0.000030 16 Cl -0.000001 -0.020238 -0.000264 -0.011872 0.130935 -0.000029 17 Cl 0.000031 -0.001590 0.000031 0.000001 0.137739 0.000000 13 14 15 16 17 1 Mo -0.106929 -0.106926 -0.106929 -0.106926 -0.103547 2 C 0.000677 0.000677 -0.000049 -0.000048 -0.032857 3 O 0.000000 0.000000 -0.000002 -0.000002 -0.002538 4 C -0.000048 -0.000048 0.000677 0.000677 0.000633 5 O -0.000002 -0.000002 0.000000 0.000000 0.000000 6 C -0.000161 -0.020221 -0.020246 -0.000161 -0.001587 7 O -0.000001 -0.000262 -0.000266 -0.000001 0.000031 8 C -0.020263 -0.000161 -0.000161 -0.020238 -0.001590 9 O -0.000268 -0.000001 -0.000001 -0.000264 0.000031 10 P 0.130973 0.130926 -0.011868 -0.011872 0.000001 11 P -0.011848 -0.011892 0.130963 0.130935 0.137739 12 Cl -0.046000 -0.046002 -0.000030 -0.000029 0.000000 13 Cl 7.204033 -0.044603 0.000579 -0.055961 -0.000029 14 Cl -0.044603 7.204315 -0.056170 0.000583 -0.000030 15 Cl 0.000579 -0.056170 7.204261 -0.044603 -0.046001 16 Cl -0.055961 0.000583 -0.044603 7.204087 -0.046001 17 Cl -0.000029 -0.000030 -0.046001 -0.046001 7.135720 Mulliken atomic charges: 1 1 Mo 0.302200 2 C 0.096367 3 O -0.202890 4 C 0.096367 5 O -0.202890 6 C 0.119519 7 O -0.201655 8 C 0.119506 9 O -0.201647 10 P 0.177868 11 P 0.177868 12 Cl -0.039974 13 Cl -0.050148 14 Cl -0.050184 15 Cl -0.050155 16 Cl -0.050177 17 Cl -0.039974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.302200 2 C 0.096367 3 O -0.202890 4 C 0.096367 5 O -0.202890 6 C 0.119519 7 O -0.201655 8 C 0.119506 9 O -0.201647 10 P 0.177868 11 P 0.177868 12 Cl -0.039974 13 Cl -0.050148 14 Cl -0.050184 15 Cl -0.050155 16 Cl -0.050177 17 Cl -0.039974 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4214.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0880 Z= 0.0002 Tot= 4.0880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.3850 YY= -176.4259 ZZ= -179.6394 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4318 YY= -1.6091 ZZ= -4.8227 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -42.3587 ZZZ= 0.0022 XYY= 0.0000 XXY= -28.4110 XXZ= 0.0022 XZZ= 0.0000 YZZ= -10.1817 YYZ= 0.0004 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3521.7152 YYYY= -2820.5526 ZZZZ= -2246.9555 XXXY= 0.0000 XXXZ= -0.0159 YYYX= 0.0000 YYYZ= -0.0007 ZZZX= 0.0022 ZZZY= -0.0034 XXYY= -1133.5286 XXZZ= -915.6605 YYZZ= -772.4155 XXYZ= -0.0079 YYXZ= 0.0038 ZZXY= 0.0000 N-N= 1.031966901215D+03 E-N=-3.466417219594D+03 KE= 5.108939753214D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3174 LenP2D= 12238. 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 -0.059150042 -0.059150045 0.000001980 2 6 -0.157160782 -0.006303522 0.000000023 3 8 0.170144401 -0.001750628 0.000000521 4 6 -0.006303519 -0.157160779 -0.000002363 5 8 -0.001750625 0.170144399 -0.000000952 6 6 -0.004071397 -0.004077925 0.160269292 7 8 -0.001031116 -0.001032606 -0.169268785 8 6 -0.004081771 -0.004075238 -0.160274131 9 8 -0.001033818 -0.001032326 0.169271598 10 15 -0.052780914 -0.006421377 -0.000000623 11 15 -0.006421385 -0.052780927 0.000003575 12 17 0.042575207 -0.052038683 0.000038273 13 17 0.054180845 0.012336746 -0.045197756 14 17 0.054231037 0.012355851 0.045151815 15 17 0.012303655 0.054227887 0.045185192 16 17 0.012388916 0.054183959 -0.045164463 17 17 -0.052038690 0.042575216 -0.000013197 ------------------------------------------------------------------- Cartesian Forces: Max 0.170144401 RMS 0.071173810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178978464 RMS 0.059119376 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.07307 0.07307 0.07307 0.07307 0.10138 Eigenvalues --- 0.10138 0.10138 0.10138 0.14149 0.14149 Eigenvalues --- 0.14384 0.14384 0.15471 0.15471 0.15471 Eigenvalues --- 0.15471 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=-3.51606109D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.15111763 RMS(Int)= 0.00415223 Iteration 2 RMS(Cart)= 0.01035581 RMS(Int)= 0.00052035 Iteration 3 RMS(Cart)= 0.00004629 RMS(Int)= 0.00051990 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.01298 0.00000 -0.01074 -0.01074 3.88209 R2 3.89284 -0.01298 0.00000 -0.01074 -0.01074 3.88209 R3 3.89284 -0.00900 0.00000 -0.00745 -0.00745 3.88539 R4 3.89284 -0.00900 0.00000 -0.00744 -0.00744 3.88539 R5 4.42196 0.09821 0.00000 0.08343 0.08343 4.50539 R6 4.42196 0.09821 0.00000 0.08343 0.08343 4.50539 R7 2.49444 -0.17014 0.00000 -0.07341 -0.07341 2.42103 R8 2.49444 -0.17014 0.00000 -0.07341 -0.07341 2.42103 R9 2.49444 -0.16927 0.00000 -0.07303 -0.07303 2.42141 R10 2.49444 -0.16927 0.00000 -0.07303 -0.07303 2.42141 R11 3.85504 0.06325 0.00000 0.04043 0.04043 3.89547 R12 3.85504 0.06079 0.00000 0.03885 0.03885 3.89389 R13 3.85504 0.06076 0.00000 0.03883 0.03883 3.89387 R14 3.85504 0.06077 0.00000 0.03884 0.03884 3.89388 R15 3.85504 0.06078 0.00000 0.03884 0.03884 3.89388 R16 3.85504 0.06325 0.00000 0.04043 0.04043 3.89547 A1 1.57080 -0.08347 0.00000 -0.05812 -0.05812 1.51268 A2 1.57080 -0.00448 0.00000 -0.00415 -0.00414 1.56666 A3 1.57080 -0.00450 0.00000 -0.00416 -0.00415 1.56664 A4 1.57080 -0.04775 0.00000 -0.03325 -0.03325 1.53755 A5 1.57080 -0.00449 0.00000 -0.00415 -0.00414 1.56666 A6 1.57080 -0.00450 0.00000 -0.00416 -0.00415 1.56665 A7 1.57080 -0.04775 0.00000 -0.03325 -0.03325 1.53755 A8 1.57080 0.00452 0.00000 0.00418 0.00379 1.57459 A9 1.57080 0.00451 0.00000 0.00417 0.00378 1.57458 A10 1.57080 0.00447 0.00000 0.00413 0.00375 1.57454 A11 1.57080 0.00448 0.00000 0.00414 0.00376 1.57455 A12 1.57080 0.17898 0.00000 0.12462 0.12462 1.69541 A13 1.91063 0.02677 0.00000 0.01661 0.01634 1.92697 A14 1.91063 0.07789 0.00000 0.05525 0.05391 1.96454 A15 1.91063 0.07809 0.00000 0.05539 0.05405 1.96469 A16 1.91063 -0.06107 0.00000 -0.04455 -0.04480 1.86583 A17 1.91063 -0.06115 0.00000 -0.04460 -0.04485 1.86578 A18 1.91063 -0.06053 0.00000 -0.03810 -0.04023 1.87040 A19 1.91063 0.07806 0.00000 0.05537 0.05403 1.96467 A20 1.91063 0.07792 0.00000 0.05527 0.05393 1.96457 A21 1.91063 0.02677 0.00000 0.01661 0.01634 1.92697 A22 1.91063 -0.06053 0.00000 -0.03810 -0.04023 1.87040 A23 1.91063 -0.06115 0.00000 -0.04460 -0.04486 1.86578 A24 1.91063 -0.06107 0.00000 -0.04455 -0.04480 1.86584 A25 3.14159 0.00437 0.00000 0.00483 0.00483 3.14642 A26 3.14159 0.00437 0.00000 0.00483 0.00483 3.14642 A27 3.14159 0.00257 0.00000 0.00284 0.00284 3.14443 A28 3.14159 0.00258 0.00000 0.00285 0.00285 3.14444 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00193 0.00000 0.00214 0.00214 3.14373 A32 3.14159 -0.00193 0.00000 -0.00214 -0.00214 3.13946 D1 -0.00066 0.00001 0.00000 0.00001 0.00001 -0.00065 D2 2.09374 -0.01070 0.00000 -0.01055 -0.01091 2.08283 D3 -2.09505 0.01068 0.00000 0.01054 0.01090 -2.08415 D4 1.57014 -0.00448 0.00000 -0.00414 -0.00426 1.56588 D5 -2.61865 -0.01519 0.00000 -0.01470 -0.01518 -2.63383 D6 -0.52426 0.00620 0.00000 0.00639 0.00663 -0.51763 D7 -1.57145 0.00450 0.00000 0.00417 0.00428 -1.56717 D8 0.52294 -0.00620 0.00000 -0.00639 -0.00663 0.51631 D9 2.61734 0.01518 0.00000 0.01470 0.01517 2.63251 D10 3.14094 0.00003 0.00000 0.00003 0.00003 3.14096 D11 -1.04785 -0.01068 0.00000 -0.01053 -0.01089 -1.05874 D12 1.04654 0.01071 0.00000 0.01056 0.01092 1.05746 D13 2.09417 -0.01070 0.00000 -0.01056 -0.01092 2.08326 D14 -2.09462 0.01068 0.00000 0.01053 0.01089 -2.08373 D15 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D16 0.52338 -0.00622 0.00000 -0.00641 -0.00665 0.51672 D17 2.61777 0.01517 0.00000 0.01468 0.01515 2.63293 D18 -1.57102 0.00448 0.00000 0.00414 0.00425 -1.56676 D19 -2.61822 -0.01520 0.00000 -0.01472 -0.01520 -2.63341 D20 -0.52382 0.00618 0.00000 0.00637 0.00661 -0.51721 D21 1.57057 -0.00451 0.00000 -0.00417 -0.00429 1.56629 D22 -1.04742 -0.01073 0.00000 -0.01059 -0.01095 -1.05837 D23 1.04698 0.01065 0.00000 0.01050 0.01086 1.05783 D24 3.14137 -0.00004 0.00000 -0.00004 -0.00004 3.14133 Item Value Threshold Converged? Maximum Force 0.178978 0.002500 NO RMS Force 0.059119 0.001667 NO Maximum Displacement 0.452694 0.010000 NO RMS Displacement 0.159078 0.006667 NO Predicted change in Energy=-1.325773D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.855545 2.053310 0.000033 2 6 0 -5.908993 1.993594 -0.000006 3 8 0 -7.189411 1.950173 -0.000029 4 6 0 -3.915209 -0.000139 0.000007 5 8 0 -3.958597 -1.280559 -0.000012 6 6 0 -3.863848 2.045011 2.056060 7 8 0 -3.872787 2.038005 3.337364 8 6 0 -3.863807 2.045044 -2.055994 9 8 0 -3.872730 2.038060 -3.337298 10 15 0 -1.476022 1.904884 0.000002 11 15 0 -4.004032 4.432830 0.000019 12 17 0 -0.878906 -0.068132 0.001223 13 17 0 -0.628995 2.786200 -1.658830 14 17 0 -0.628557 2.788271 1.657498 15 17 0 -3.122146 5.280175 1.658380 16 17 0 -3.121257 5.280020 -1.657949 17 17 0 -5.977063 5.029895 -0.000467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054316 0.000000 3 O 3.335461 1.281155 0.000000 4 C 2.054316 2.819600 3.811052 0.000000 5 O 3.335461 3.811052 4.569004 1.281155 0.000000 6 C 2.056060 2.900459 3.910993 2.900453 3.910987 7 O 3.337410 3.909750 4.705943 3.910727 4.707261 8 C 2.056061 2.900435 3.910964 2.900441 3.910969 9 O 3.337411 3.909714 4.705897 3.910712 4.707238 10 P 2.384148 4.433859 5.713569 3.094955 4.038592 11 P 2.384148 3.094955 4.038592 4.433859 5.713569 12 Cl 3.655256 5.436220 6.625408 3.037065 3.309755 13 Cl 3.701295 5.590913 6.818330 4.616777 5.511484 14 Cl 3.701460 5.591228 6.818696 4.617856 5.512883 15 Cl 3.701439 4.617183 5.511976 5.591142 6.818588 16 Cl 3.701317 4.617451 5.512392 5.590998 6.818438 17 Cl 3.655256 3.037065 3.309755 5.436220 6.625408 6 7 8 9 10 6 C 0.000000 7 O 1.281355 0.000000 8 C 4.112054 5.393370 0.000000 9 O 5.393370 6.674662 1.281354 0.000000 10 P 3.154160 4.110984 3.154090 4.110903 0.000000 11 P 3.154145 4.109778 3.154105 4.109726 3.575101 12 Cl 4.194950 4.952674 4.196104 4.954266 2.061392 13 Cl 4.981370 6.003661 3.342314 3.728108 2.060558 14 Cl 3.343411 3.729595 4.980889 6.002955 2.060549 15 Cl 3.342837 3.727480 4.981236 6.002623 4.105184 16 Cl 4.981023 6.002384 3.342887 3.727631 4.104528 17 Cl 4.195773 4.951817 4.195281 4.951135 5.479513 11 12 13 14 15 11 P 0.000000 12 Cl 5.479513 0.000000 13 Cl 4.105368 3.311411 0.000000 14 Cl 4.104344 3.311338 3.316329 0.000000 15 Cl 2.060553 6.031806 4.841446 3.525276 0.000000 16 Cl 2.060554 6.031892 3.525693 4.838859 3.316329 17 Cl 2.061392 7.209791 6.032095 6.031603 3.311339 16 17 16 Cl 0.000000 17 Cl 3.311410 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 0.000036 0.873935 -0.000034 2 6 0 -1.409865 2.368054 0.000005 3 8 0 -2.284630 3.304079 0.000028 4 6 0 1.409735 2.368245 -0.000007 5 8 0 2.284373 3.304388 0.000011 6 6 0 0.000032 0.885674 -2.056060 7 8 0 -0.001336 0.896948 -3.337364 8 6 0 0.000038 0.885622 2.055994 9 8 0 -0.001334 0.896869 3.337298 10 15 0 1.787693 -0.703546 -0.000003 11 15 0 -1.787408 -0.703788 -0.000020 12 17 0 3.604972 0.269508 -0.001223 13 17 0 1.763545 -1.925671 1.658830 14 17 0 1.762390 -1.927445 -1.657499 15 17 0 -1.762885 -1.926537 -1.658381 16 17 0 -1.762147 -1.927057 1.657948 17 17 0 -3.604818 0.269020 0.000466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2526294 0.1944944 0.1734181 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 1022.4703387794 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= 3173 LenP2D= 12253. 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) = -623.432065968 A.U. after 15 cycles Convg = 0.3681D-08 -V/T = 2.2201 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3173 LenP2D= 12253. 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 -0.052036647 -0.052202272 0.000002423 2 6 -0.128385024 -0.005888167 -0.000001244 3 8 0.141247013 0.001353608 0.000002872 4 6 -0.005890638 -0.128389296 -0.000003278 5 8 0.001350909 0.141247801 0.000000999 6 6 -0.001550643 -0.001194533 0.134763592 7 8 -0.000046777 -0.000328725 -0.141099437 8 6 -0.001559635 -0.001191519 -0.134767669 9 8 -0.000050255 -0.000331500 0.141101975 10 15 -0.055563468 0.006518235 -0.000000602 11 15 0.006514648 -0.055565783 0.000006262 12 17 0.032604939 -0.046056500 0.000029538 13 17 0.035659455 0.019024015 -0.039698515 14 17 0.035662298 0.019075390 0.039670797 15 17 0.019037923 0.035663879 0.039685956 16 17 0.019062301 0.035662518 -0.039678876 17 17 -0.046056399 0.032602847 -0.000014794 ------------------------------------------------------------------- Cartesian Forces: Max 0.141247801 RMS 0.059407274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.141212532 RMS 0.039739948 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-01 DEPred=-1.33D-01 R= 7.87D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0950D-01 Trust test= 7.87D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.26269333 RMS(Int)= 0.01484979 Iteration 2 RMS(Cart)= 0.06546364 RMS(Int)= 0.00271312 Iteration 3 RMS(Cart)= 0.00145286 RMS(Int)= 0.00262074 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00262074 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00262074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88209 -0.01272 -0.02148 0.00000 -0.02148 3.86061 R2 3.88209 -0.01272 -0.02148 0.00000 -0.02148 3.86061 R3 3.88539 -0.00632 -0.01489 0.00000 -0.01489 3.87050 R4 3.88539 -0.00632 -0.01489 0.00000 -0.01489 3.87050 R5 4.50539 0.04836 0.16686 0.00000 0.16686 4.67224 R6 4.50539 0.04836 0.16686 0.00000 0.16686 4.67224 R7 2.42103 -0.14121 -0.14681 0.00000 -0.14681 2.27422 R8 2.42103 -0.14121 -0.14681 0.00000 -0.14681 2.27422 R9 2.42141 -0.14109 -0.14606 0.00000 -0.14606 2.27535 R10 2.42141 -0.14109 -0.14606 0.00000 -0.14606 2.27535 R11 3.89547 0.05353 0.08085 0.00000 0.08085 3.97632 R12 3.89389 0.05475 0.07770 0.00000 0.07770 3.97159 R13 3.89387 0.05476 0.07766 0.00000 0.07766 3.97154 R14 3.89388 0.05475 0.07768 0.00000 0.07768 3.97156 R15 3.89388 0.05476 0.07768 0.00000 0.07768 3.97157 R16 3.89547 0.05353 0.08085 0.00000 0.08085 3.97632 A1 1.51268 -0.01582 -0.11624 0.00000 -0.11622 1.39646 A2 1.56666 -0.00174 -0.00827 0.00000 -0.00820 1.55846 A3 1.56664 -0.00174 -0.00830 0.00000 -0.00824 1.55840 A4 1.53755 0.01153 -0.06650 0.00000 -0.06647 1.47107 A5 1.56666 -0.00171 -0.00828 0.00000 -0.00821 1.55845 A6 1.56665 -0.00171 -0.00830 0.00000 -0.00823 1.55842 A7 1.53755 0.01155 -0.06650 0.00000 -0.06647 1.47107 A8 1.57459 0.00156 0.00758 0.00000 0.00536 1.57995 A9 1.57458 0.00154 0.00757 0.00000 0.00534 1.57992 A10 1.57454 0.00159 0.00749 0.00000 0.00529 1.57983 A11 1.57455 0.00154 0.00751 0.00000 0.00531 1.57986 A12 1.69541 -0.00726 0.24923 0.00000 0.24917 1.94458 A13 1.92697 0.03529 0.03267 0.00000 0.03193 1.95890 A14 1.96454 0.02441 0.10782 0.00000 0.10056 2.06510 A15 1.96469 0.02438 0.10811 0.00000 0.10084 2.06552 A16 1.86583 -0.03171 -0.08960 0.00000 -0.09021 1.77563 A17 1.86578 -0.03171 -0.08971 0.00000 -0.09032 1.77546 A18 1.87040 -0.02765 -0.08046 0.00000 -0.09088 1.77952 A19 1.96467 0.02440 0.10806 0.00000 0.10080 2.06546 A20 1.96457 0.02440 0.10786 0.00000 0.10060 2.06516 A21 1.92697 0.03529 0.03267 0.00000 0.03193 1.95890 A22 1.87040 -0.02765 -0.08046 0.00000 -0.09088 1.77952 A23 1.86578 -0.03171 -0.08971 0.00000 -0.09032 1.77545 A24 1.86584 -0.03171 -0.08960 0.00000 -0.09020 1.77563 A25 3.14642 0.00831 0.00965 0.00000 0.00965 3.15607 A26 3.14642 0.00831 0.00965 0.00000 0.00965 3.15607 A27 3.14443 0.00232 0.00568 0.00000 0.00568 3.15012 A28 3.14444 0.00233 0.00570 0.00000 0.00570 3.15014 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A31 3.14373 0.00212 0.00427 0.00000 0.00427 3.14800 A32 3.13946 -0.00213 -0.00427 0.00000 -0.00427 3.13519 D1 -0.00065 -0.00001 0.00001 0.00000 0.00002 -0.00063 D2 2.08283 0.00011 -0.02182 0.00000 -0.02342 2.05941 D3 -2.08415 -0.00011 0.02180 0.00000 0.02339 -2.06076 D4 1.56588 -0.00172 -0.00852 0.00000 -0.00905 1.55683 D5 -2.63383 -0.00161 -0.03035 0.00000 -0.03248 -2.66630 D6 -0.51763 -0.00183 0.01326 0.00000 0.01433 -0.50329 D7 -1.56717 0.00172 0.00856 0.00000 0.00909 -1.55808 D8 0.51631 0.00183 -0.01327 0.00000 -0.01435 0.50196 D9 2.63251 0.00161 0.03035 0.00000 0.03246 2.66498 D10 3.14096 0.00000 0.00005 0.00000 0.00006 3.14102 D11 -1.05874 0.00011 -0.02178 0.00000 -0.02337 -1.08211 D12 1.05746 -0.00011 0.02184 0.00000 0.02344 1.08090 D13 2.08326 0.00011 -0.02183 0.00000 -0.02343 2.05983 D14 -2.08373 -0.00011 0.02178 0.00000 0.02338 -2.06035 D15 -0.00023 0.00000 -0.00002 0.00000 -0.00002 -0.00025 D16 0.51672 0.00186 -0.01330 0.00000 -0.01438 0.50235 D17 2.63293 0.00164 0.03031 0.00000 0.03243 2.66536 D18 -1.56676 0.00174 0.00851 0.00000 0.00903 -1.55773 D19 -2.63341 -0.00164 -0.03039 0.00000 -0.03251 -2.66592 D20 -0.51721 -0.00186 0.01322 0.00000 0.01430 -0.50291 D21 1.56629 -0.00176 -0.00858 0.00000 -0.00910 1.55719 D22 -1.05837 0.00012 -0.02190 0.00000 -0.02350 -1.08186 D23 1.05783 -0.00010 0.02172 0.00000 0.02331 1.08115 D24 3.14133 0.00000 -0.00008 0.00000 -0.00009 3.14124 Item Value Threshold Converged? Maximum Force 0.141213 0.002500 NO RMS Force 0.039740 0.001667 NO Maximum Displacement 0.832605 0.010000 NO RMS Displacement 0.317405 0.006667 NO Predicted change in Energy=-1.209433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.771109 2.137096 0.000106 2 6 0 -5.806290 1.959142 -0.000012 3 8 0 -7.003537 1.836970 -0.000079 4 6 0 -3.948870 0.101898 0.000028 5 8 0 -4.070929 -1.095360 -0.000024 6 6 0 -3.794548 2.113672 2.048018 7 8 0 -3.819516 2.096041 3.251693 8 6 0 -3.794426 2.113759 -2.047811 9 8 0 -3.819348 2.096188 -3.251486 10 15 0 -1.341696 1.677815 0.000019 11 15 0 -4.230620 4.566465 0.000070 12 17 0 -0.921064 -0.383890 0.001154 13 17 0 -0.200694 2.345996 -1.633590 14 17 0 -0.199482 2.347676 1.632058 15 17 0 -3.562337 5.708321 1.633022 16 17 0 -3.561076 5.707952 -1.632627 17 17 0 -6.292365 4.986902 -0.000538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.042947 0.000000 3 O 3.246332 1.203464 0.000000 4 C 2.042947 2.626664 3.513042 0.000000 5 O 3.246332 3.513042 4.147137 1.203464 0.000000 6 C 2.048180 2.874963 3.816919 2.874946 3.816903 7 O 3.252207 3.813083 4.558413 3.816631 4.563104 8 C 2.048182 2.874888 3.816833 2.874906 3.816849 9 O 3.252207 3.812978 4.558278 3.816584 4.563034 10 P 2.472445 4.473449 5.664077 3.046452 3.890914 11 P 2.472445 3.046452 3.890914 4.473449 5.664077 12 Cl 3.805013 5.418047 6.475237 3.066529 3.229217 13 Cl 3.931980 5.851576 7.014709 4.664066 5.430488 14 Cl 3.932445 5.852428 7.015686 4.665292 5.431970 15 Cl 3.932384 4.664598 5.431044 5.852184 7.015382 16 Cl 3.932041 4.664761 5.431414 5.851820 7.015013 17 Cl 3.805013 3.066529 3.229217 5.418047 6.475237 6 7 8 9 10 6 C 0.000000 7 O 1.204064 0.000000 8 C 4.095828 5.299593 0.000000 9 O 5.299591 6.503180 1.204062 0.000000 10 P 3.225020 4.109488 3.224831 4.109268 0.000000 11 P 3.224972 4.104272 3.224879 4.104148 4.085361 12 Cl 4.322542 5.011695 4.323508 5.013034 2.104177 13 Cl 5.150146 6.084763 3.624972 3.971732 2.101674 14 Cl 3.626607 3.973812 5.149735 6.084052 2.101647 15 Cl 3.625969 3.966712 5.150074 6.080459 4.882922 16 Cl 5.149807 6.080237 3.625610 3.966390 4.881924 17 Cl 4.323323 5.004905 4.322727 5.004068 5.954761 11 12 13 14 15 11 P 0.000000 12 Cl 5.954761 0.000000 13 Cl 4.882584 3.262454 0.000000 14 Cl 4.882262 3.262205 3.265649 0.000000 15 Cl 2.101658 6.837715 5.768590 4.754233 0.000000 16 Cl 2.101662 6.837356 4.753411 5.766276 3.265649 17 Cl 2.104177 7.595807 6.837375 6.837697 3.262210 16 17 16 Cl 0.000000 17 Cl 3.262448 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 0.000269 0.744906 -0.000110 2 6 0 -1.313257 2.309604 0.000008 3 8 0 -2.073609 3.242444 0.000075 4 6 0 1.313407 2.309930 -0.000032 5 8 0 2.073528 3.242958 0.000020 6 6 0 0.000253 0.778044 -2.048022 7 8 0 -0.004941 0.808164 -3.251697 8 6 0 0.000277 0.777895 2.047807 9 8 0 -0.004926 0.807942 3.251482 10 15 0 2.043122 -0.647837 -0.000023 11 15 0 -2.042239 -0.648344 -0.000074 12 17 0 3.798201 0.512877 -0.001158 13 17 0 2.377677 -1.927066 1.633586 14 17 0 2.377346 -1.929110 -1.632062 15 17 0 -2.376886 -1.928363 -1.633026 16 17 0 -2.375734 -1.928993 1.632623 17 17 0 -3.797606 0.511935 0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617897 0.1657923 0.1506284 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 1011.4160774680 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= 3166 LenP2D= 12300. 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) = -623.526416114 A.U. after 15 cycles Convg = 0.5057D-08 -V/T = 2.2186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12300. 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 -0.046408720 -0.047086726 -0.000000035 2 6 -0.038031567 0.004890428 0.000001440 3 8 0.048549882 -0.001716766 0.000002563 4 6 0.004873149 -0.038046820 -0.000001983 5 8 -0.001718522 0.048555650 0.000001018 6 6 0.002913606 0.003862412 0.050378305 7 8 -0.000156179 -0.000768439 -0.050138753 8 6 0.002908282 0.003866385 -0.050379282 9 8 -0.000158001 -0.000771959 0.050139990 10 15 -0.044338023 0.019630422 0.000001086 11 15 0.019621231 -0.044359206 0.000008219 12 17 0.015766963 -0.036234475 0.000016545 13 17 0.024039827 0.012131098 -0.032031861 14 17 0.024059600 0.012178507 0.032015302 15 17 0.012149321 0.024053720 0.032021459 16 17 0.012163582 0.024054260 -0.032015406 17 17 -0.036234430 0.015761511 -0.000018606 ------------------------------------------------------------------- Cartesian Forces: Max 0.050379282 RMS 0.026941632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055763565 RMS 0.019168144 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02733 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.05078 0.05163 0.06097 0.06097 0.07376 Eigenvalues --- 0.07846 0.10895 0.12670 0.13484 0.14149 Eigenvalues --- 0.14695 0.15437 0.15471 0.15471 0.15530 Eigenvalues --- 0.17929 0.22102 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25981 Eigenvalues --- 0.29202 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30388 0.61911 0.61931 0.61931 0.64959 RFO step: Lambda=-5.89111313D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.45526. Iteration 1 RMS(Cart)= 0.13925476 RMS(Int)= 0.00858421 Iteration 2 RMS(Cart)= 0.01213841 RMS(Int)= 0.00085843 Iteration 3 RMS(Cart)= 0.00013625 RMS(Int)= 0.00085447 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00085447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86061 -0.01075 -0.00978 -0.04952 -0.05930 3.80131 R2 3.86061 -0.01074 -0.00978 -0.04945 -0.05923 3.80138 R3 3.87050 0.00017 -0.00678 0.01230 0.00552 3.87601 R4 3.87050 0.00017 -0.00678 0.01229 0.00552 3.87602 R5 4.67224 0.01776 0.07596 0.04678 0.12274 4.79499 R6 4.67224 0.01774 0.07596 0.04663 0.12259 4.79483 R7 2.27422 -0.04812 -0.06684 -0.02034 -0.08718 2.18704 R8 2.27422 -0.04813 -0.06684 -0.02035 -0.08719 2.18703 R9 2.27535 -0.05011 -0.06650 -0.02462 -0.09111 2.18424 R10 2.27535 -0.05011 -0.06650 -0.02462 -0.09111 2.18423 R11 3.97632 0.03866 0.03681 0.09692 0.13373 4.11004 R12 3.97159 0.04181 0.03537 0.10766 0.14303 4.11462 R13 3.97154 0.04182 0.03536 0.10770 0.14306 4.11460 R14 3.97156 0.04181 0.03536 0.10768 0.14304 4.11460 R15 3.97157 0.04181 0.03537 0.10767 0.14304 4.11461 R16 3.97632 0.03865 0.03681 0.09691 0.13372 4.11004 A1 1.39646 0.01426 -0.05291 0.07599 0.02307 1.41953 A2 1.55846 0.00140 -0.00374 0.01955 0.01594 1.57440 A3 1.55840 0.00140 -0.00375 0.01958 0.01595 1.57436 A4 1.47107 0.02072 -0.03026 0.07244 0.04217 1.51324 A5 1.55845 0.00153 -0.00374 0.02051 0.01689 1.57533 A6 1.55842 0.00153 -0.00375 0.02050 0.01686 1.57528 A7 1.47107 0.02078 -0.03026 0.07272 0.04245 1.51353 A8 1.57995 -0.00057 0.00244 -0.01240 -0.01178 1.56817 A9 1.57992 -0.00074 0.00243 -0.01357 -0.01289 1.56703 A10 1.57983 -0.00056 0.00241 -0.01234 -0.01175 1.56808 A11 1.57986 -0.00074 0.00242 -0.01358 -0.01290 1.56696 A12 1.94458 -0.05576 0.11344 -0.22115 -0.10769 1.83689 A13 1.95890 0.01942 0.01454 0.04923 0.06310 2.02200 A14 2.06510 -0.00007 0.04578 -0.02313 0.02050 2.08560 A15 2.06552 -0.00012 0.04591 -0.02328 0.02048 2.08600 A16 1.77563 -0.01086 -0.04107 -0.01075 -0.05235 1.72327 A17 1.77546 -0.01084 -0.04112 -0.01068 -0.05234 1.72312 A18 1.77952 -0.00152 -0.04137 0.01933 -0.02474 1.75478 A19 2.06546 -0.00010 0.04589 -0.02325 0.02049 2.08595 A20 2.06516 -0.00007 0.04580 -0.02314 0.02051 2.08567 A21 1.95890 0.01942 0.01454 0.04923 0.06310 2.02200 A22 1.77952 -0.00153 -0.04137 0.01926 -0.02481 1.75471 A23 1.77545 -0.01084 -0.04112 -0.01064 -0.05229 1.72316 A24 1.77563 -0.01086 -0.04107 -0.01075 -0.05235 1.72328 A25 3.15607 0.01509 0.00439 0.21346 0.21785 3.37392 A26 3.15607 0.01509 0.00439 0.21339 0.21778 3.37385 A27 3.15012 0.00202 0.00259 0.02364 0.02623 3.17635 A28 3.15014 0.00202 0.00259 0.02362 0.02621 3.17636 A29 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A30 3.14160 0.00000 0.00000 0.00003 0.00003 3.14163 A31 3.14800 0.00295 0.00195 0.03983 0.04177 3.18978 A32 3.13519 -0.00295 -0.00194 -0.03985 -0.04180 3.09339 D1 -0.00063 0.00000 0.00001 -0.00002 -0.00001 -0.00064 D2 2.05941 0.00125 -0.01066 0.00877 -0.00222 2.05719 D3 -2.06076 -0.00125 0.01065 -0.00881 0.00217 -2.05859 D4 1.55683 0.00181 -0.00412 0.02261 0.01802 1.57485 D5 -2.66630 0.00306 -0.01479 0.03139 0.01580 -2.65051 D6 -0.50329 0.00057 0.00652 0.01381 0.02020 -0.48310 D7 -1.55808 -0.00181 0.00414 -0.02261 -0.01800 -1.57608 D8 0.50196 -0.00056 -0.00653 -0.01382 -0.02022 0.48175 D9 2.66498 -0.00306 0.01478 -0.03140 -0.01582 2.64916 D10 3.14102 0.00000 0.00003 -0.00003 0.00000 3.14103 D11 -1.08211 0.00125 -0.01064 0.00876 -0.00221 -1.08433 D12 1.08090 -0.00125 0.01067 -0.00882 0.00218 1.08308 D13 2.05983 0.00125 -0.01067 0.00881 -0.00219 2.05764 D14 -2.06035 -0.00125 0.01064 -0.00886 0.00212 -2.05822 D15 -0.00025 -0.00001 -0.00001 -0.00007 -0.00008 -0.00033 D16 0.50235 -0.00045 -0.00655 -0.01296 -0.01933 0.48302 D17 2.66536 -0.00295 0.01477 -0.03063 -0.01502 2.65034 D18 -1.55773 -0.00170 0.00411 -0.02184 -0.01722 -1.57495 D19 -2.66592 0.00295 -0.01480 0.03060 0.01496 -2.65096 D20 -0.50291 0.00044 0.00651 0.01294 0.01927 -0.48364 D21 1.55719 0.00169 -0.00414 0.02172 0.01707 1.57426 D22 -1.08186 0.00126 -0.01070 0.00887 -0.00217 -1.08403 D23 1.08115 -0.00124 0.01061 -0.00880 0.00215 1.08330 D24 3.14124 0.00000 -0.00004 -0.00001 -0.00005 3.14119 Item Value Threshold Converged? Maximum Force 0.055764 0.002500 NO RMS Force 0.019168 0.001667 NO Maximum Displacement 0.536286 0.010000 NO RMS Displacement 0.145941 0.006667 NO Predicted change in Energy=-4.410439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.851334 2.055864 0.000111 2 6 0 -5.857153 1.903941 0.000026 3 8 0 -6.960049 1.553179 -0.000020 4 6 0 -4.003409 0.050020 0.000003 5 8 0 -4.354173 -1.052869 -0.000080 6 6 0 -3.844673 2.064580 2.051180 7 8 0 -3.886950 2.033157 3.205829 8 6 0 -3.844591 2.064680 -2.050960 9 8 0 -3.886830 2.033293 -3.205609 10 15 0 -1.336325 1.719533 0.000038 11 15 0 -4.188190 4.570721 0.000072 12 17 0 -0.655751 -0.346185 0.001162 13 17 0 -0.156346 2.455580 -1.675309 14 17 0 -0.155240 2.457411 1.673786 15 17 0 -3.452084 5.751646 1.674717 16 17 0 -3.450758 5.751237 -1.674280 17 17 0 -6.254049 5.250853 -0.000666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011564 0.000000 3 O 3.149096 1.157331 0.000000 4 C 2.011601 2.621716 3.316808 0.000000 5 O 3.149138 3.316878 3.685387 1.157324 0.000000 6 C 2.051099 2.878040 3.764906 2.879406 3.766397 7 O 3.205997 3.765046 4.466742 3.771434 4.474338 8 C 2.051101 2.877983 3.764846 2.879328 3.766284 9 O 3.205995 3.764969 4.466652 3.771327 4.474172 10 P 2.537398 4.524587 5.626184 3.146523 4.098001 11 P 2.537317 3.145974 4.097409 4.524477 5.626039 12 Cl 3.997698 5.667243 6.584205 3.371022 3.765332 13 Cl 4.076731 5.967433 7.064793 4.836660 5.721657 14 Cl 4.077197 5.968217 7.065740 4.837922 5.723192 15 Cl 4.077071 4.836711 5.721685 5.968012 7.065418 16 Cl 4.076742 4.836912 5.722059 5.967623 7.065052 17 Cl 3.997624 3.370363 3.764469 5.666926 6.583802 6 7 8 9 10 6 C 0.000000 7 O 1.155850 0.000000 8 C 4.102140 5.257054 0.000000 9 O 5.257051 6.411438 1.155847 0.000000 10 P 3.258535 4.108666 3.258392 4.108490 0.000000 11 P 3.256653 4.099617 3.256537 4.099482 4.032668 12 Cl 4.492614 5.135348 4.493570 5.136649 2.174941 13 Cl 5.257695 6.158032 3.727877 4.054215 2.177362 14 Cl 3.729431 4.056205 5.257308 6.157365 2.177352 15 Cl 3.726969 4.044820 5.256277 6.150832 4.851693 16 Cl 5.256012 6.150598 3.726619 4.044531 4.850650 17 Cl 4.490824 5.122338 4.490088 5.121336 6.054274 11 12 13 14 15 11 P 0.000000 12 Cl 6.054262 0.000000 13 Cl 4.851442 3.303006 0.000000 14 Cl 4.850988 3.302777 3.349097 0.000000 15 Cl 2.177354 6.914029 5.740089 4.660597 0.000000 16 Cl 2.177356 6.913589 4.659882 5.737532 3.348998 17 Cl 2.174938 7.916298 6.913752 6.913941 3.302834 16 17 16 Cl 0.000000 17 Cl 3.303001 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 0.000415 0.880508 -0.000116 2 6 0 -1.311184 2.405664 -0.000031 3 8 0 -1.843492 3.433313 0.000014 4 6 0 1.310532 2.406986 -0.000009 5 8 0 1.841895 3.435116 0.000074 6 6 0 -0.001033 0.869635 -2.051185 7 8 0 -0.008731 0.921745 -3.205835 8 6 0 -0.001046 0.869506 2.050955 9 8 0 -0.008743 0.921565 3.205603 10 15 0 2.017320 -0.659128 -0.000044 11 15 0 -2.015347 -0.660491 -0.000078 12 17 0 3.958794 0.321202 -0.001167 13 17 0 2.331846 -2.013820 1.675304 14 17 0 2.331334 -2.015897 -1.673792 15 17 0 -2.329263 -2.016179 -1.674723 16 17 0 -2.328035 -2.016828 1.674275 17 17 0 -3.957504 0.318480 0.000660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2451141 0.1641478 0.1445278 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 1002.9846057978 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= 12286. 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) = -623.561725473 A.U. after 15 cycles Convg = 0.2734D-08 -V/T = 2.2177 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3168 LenP2D= 12286. 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 0.002958122 0.002339977 0.000001488 2 6 0.041374168 0.000709141 0.000003618 3 8 -0.041261447 -0.005054156 -0.000001894 4 6 0.000737094 0.041336883 0.000004017 5 8 -0.005059413 -0.041248265 -0.000002841 6 6 -0.000978842 -0.000601956 -0.035603788 7 8 -0.000250172 -0.000293802 0.038093451 8 6 -0.000982805 -0.000602566 0.035606487 9 8 -0.000249303 -0.000292882 -0.038095949 10 15 -0.022668843 0.007770605 -0.000001703 11 15 0.007788850 -0.022665370 0.000002713 12 17 0.004696703 -0.016451265 0.000004869 13 17 0.008430569 0.006728129 -0.013065911 14 17 0.008432604 0.006751834 0.013060271 15 17 0.006737953 0.008439256 0.013070419 16 17 0.006741729 0.008441695 -0.013065604 17 17 -0.016446966 0.004692741 -0.000009644 ------------------------------------------------------------------- Cartesian Forces: Max 0.041374168 RMS 0.017272209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040852541 RMS 0.011249962 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.53D-02 DEPred=-4.41D-02 R= 8.01D-01 SS= 1.41D+00 RLast= 5.74D-01 DXNew= 8.4853D-01 1.7217D+00 Trust test= 8.01D-01 RLast= 5.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02749 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.03597 Eigenvalues --- 0.04764 0.04846 0.05524 0.05525 0.08301 Eigenvalues --- 0.08666 0.10885 0.12332 0.13032 0.13990 Eigenvalues --- 0.14149 0.15471 0.15471 0.15476 0.15555 Eigenvalues --- 0.16774 0.19361 0.22720 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25046 0.25127 Eigenvalues --- 0.27073 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30397 0.61917 0.61931 0.61931 0.87819 RFO step: Lambda=-2.56160743D-02 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.07286. Iteration 1 RMS(Cart)= 0.13829522 RMS(Int)= 0.01682537 Iteration 2 RMS(Cart)= 0.03512122 RMS(Int)= 0.00162793 Iteration 3 RMS(Cart)= 0.00168011 RMS(Int)= 0.00009526 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00009525 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80131 0.00022 0.00432 -0.02081 -0.01649 3.78482 R2 3.80138 0.00024 0.00432 -0.02067 -0.01636 3.78502 R3 3.87601 0.00249 -0.00040 0.01083 0.01043 3.88644 R4 3.87602 0.00249 -0.00040 0.01083 0.01042 3.88644 R5 4.79499 -0.00175 -0.00894 0.04164 0.03269 4.82768 R6 4.79483 -0.00172 -0.00893 0.04174 0.03281 4.82764 R7 2.18704 0.04085 0.00635 0.02399 0.03034 2.21738 R8 2.18703 0.04084 0.00635 0.02397 0.03032 2.21735 R9 2.18424 0.03807 0.00664 0.01875 0.02539 2.20963 R10 2.18423 0.03807 0.00664 0.01875 0.02539 2.20962 R11 4.11004 0.01709 -0.00974 0.09686 0.08712 4.19716 R12 4.11462 0.01690 -0.01042 0.09983 0.08941 4.20403 R13 4.11460 0.01690 -0.01042 0.09986 0.08944 4.20404 R14 4.11460 0.01691 -0.01042 0.09987 0.08945 4.20405 R15 4.11461 0.01691 -0.01042 0.09987 0.08945 4.20405 R16 4.11004 0.01709 -0.00974 0.09684 0.08710 4.19714 A1 1.41953 0.00674 -0.00168 0.03634 0.03466 1.45419 A2 1.57440 -0.00044 -0.00116 -0.00234 -0.00353 1.57087 A3 1.57436 -0.00044 -0.00116 -0.00232 -0.00351 1.57084 A4 1.51324 0.00643 -0.00307 0.04808 0.04501 1.55825 A5 1.57533 -0.00035 -0.00123 -0.00147 -0.00274 1.57260 A6 1.57528 -0.00035 -0.00123 -0.00147 -0.00273 1.57255 A7 1.51353 0.00636 -0.00309 0.04790 0.04481 1.55834 A8 1.56817 0.00031 0.00086 0.00163 0.00280 1.57097 A9 1.56703 0.00021 0.00094 0.00070 0.00201 1.56904 A10 1.56808 0.00032 0.00086 0.00172 0.00289 1.57097 A11 1.56696 0.00021 0.00094 0.00071 0.00203 1.56899 A12 1.83689 -0.01953 0.00785 -0.13232 -0.12448 1.71241 A13 2.02200 -0.00050 -0.00460 0.03111 0.02654 2.04854 A14 2.08560 -0.00181 -0.00149 -0.00354 -0.00507 2.08053 A15 2.08600 -0.00185 -0.00149 -0.00373 -0.00526 2.08074 A16 1.72327 0.00184 0.00381 -0.01069 -0.00685 1.71642 A17 1.72312 0.00186 0.00381 -0.01060 -0.00676 1.71636 A18 1.75478 0.00167 0.00180 -0.00732 -0.00559 1.74919 A19 2.08595 -0.00183 -0.00149 -0.00366 -0.00519 2.08077 A20 2.08567 -0.00181 -0.00149 -0.00355 -0.00508 2.08059 A21 2.02200 -0.00050 -0.00460 0.03110 0.02653 2.04853 A22 1.75471 0.00167 0.00181 -0.00736 -0.00562 1.74909 A23 1.72316 0.00185 0.00381 -0.01061 -0.00678 1.71638 A24 1.72328 0.00184 0.00381 -0.01070 -0.00687 1.71641 A25 3.37392 -0.01682 -0.01587 -0.25669 -0.27256 3.10135 A26 3.37385 -0.01680 -0.01587 -0.25636 -0.27222 3.10162 A27 3.17635 -0.00220 -0.00191 -0.03039 -0.03230 3.14405 A28 3.17636 -0.00220 -0.00191 -0.03038 -0.03229 3.14407 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14163 0.00000 0.00000 -0.00001 -0.00001 3.14162 A31 3.18978 -0.00152 -0.00304 -0.01798 -0.02102 3.16875 A32 3.09339 0.00152 0.00305 0.01796 0.02101 3.11440 D1 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D2 2.05719 0.00064 0.00016 0.00964 0.00979 2.06697 D3 -2.05859 -0.00064 -0.00016 -0.00961 -0.00975 -2.06834 D4 1.57485 -0.00038 -0.00131 -0.00170 -0.00289 1.57196 D5 -2.65051 0.00025 -0.00115 0.00793 0.00689 -2.64362 D6 -0.48310 -0.00102 -0.00147 -0.01132 -0.01265 -0.49575 D7 -1.57608 0.00039 0.00131 0.00172 0.00290 -1.57318 D8 0.48175 0.00102 0.00147 0.01135 0.01268 0.49443 D9 2.64916 -0.00025 0.00115 -0.00790 -0.00686 2.64230 D10 3.14103 0.00000 0.00000 -0.00002 -0.00002 3.14101 D11 -1.08433 0.00064 0.00016 0.00961 0.00976 -1.07457 D12 1.08308 -0.00064 -0.00016 -0.00964 -0.00978 1.07330 D13 2.05764 0.00064 0.00016 0.00960 0.00975 2.06738 D14 -2.05822 -0.00064 -0.00015 -0.00964 -0.00978 -2.06800 D15 -0.00033 0.00000 0.00001 -0.00005 -0.00004 -0.00037 D16 0.48302 0.00112 0.00141 0.01218 0.01348 0.49650 D17 2.65034 -0.00016 0.00109 -0.00706 -0.00605 2.64430 D18 -1.57495 0.00048 0.00125 0.00253 0.00369 -1.57126 D19 -2.65096 0.00016 -0.00109 0.00704 0.00603 -2.64493 D20 -0.48364 -0.00112 -0.00140 -0.01220 -0.01349 -0.49713 D21 1.57426 -0.00048 -0.00124 -0.00261 -0.00376 1.57050 D22 -1.08403 0.00064 0.00016 0.00967 0.00981 -1.07422 D23 1.08330 -0.00063 -0.00016 -0.00958 -0.00972 1.07358 D24 3.14119 0.00000 0.00000 0.00002 0.00002 3.14121 Item Value Threshold Converged? Maximum Force 0.040853 0.002500 NO RMS Force 0.011250 0.001667 NO Maximum Displacement 0.525944 0.010000 NO RMS Displacement 0.161377 0.006667 NO Predicted change in Energy=-1.591068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.941204 1.969068 0.000063 2 6 0 -5.940654 1.852571 0.000058 3 8 0 -7.113851 1.831497 0.000051 4 6 0 -4.058124 -0.030463 -0.000020 5 8 0 -4.079756 -1.203634 -0.000096 6 6 0 -3.941277 1.972696 2.056675 7 8 0 -3.946141 1.950354 3.225736 8 6 0 -3.941315 1.972767 -2.056551 9 8 0 -3.946228 1.950436 -3.225610 10 15 0 -1.392919 1.788172 0.000035 11 15 0 -4.121794 4.517357 0.000041 12 17 0 -0.513969 -0.251552 0.001193 13 17 0 -0.244681 2.633519 -1.707630 14 17 0 -0.244077 2.635562 1.706286 15 17 0 -3.275840 5.666029 1.707129 16 17 0 -3.274664 5.665736 -1.706662 17 17 0 -6.161410 5.396527 -0.000698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.002840 0.000000 3 O 3.175628 1.173387 0.000000 4 C 2.002946 2.662655 3.578319 0.000000 5 O 3.175725 3.578173 4.291590 1.173370 0.000000 6 C 2.056615 2.870821 3.783499 2.873377 3.786629 7 O 3.225731 3.793764 4.522561 3.787041 4.513478 8 C 2.056617 2.870791 3.783458 2.873307 3.786514 9 O 3.225731 3.793711 4.522485 3.786940 4.513305 10 P 2.554698 4.548191 5.721096 3.226570 4.021193 11 P 2.554680 3.226350 4.020727 4.548265 5.721145 12 Cl 4.083759 5.820329 6.920804 3.551044 3.690704 13 Cl 4.125772 5.997515 7.123547 4.955308 5.687461 14 Cl 4.126035 5.997939 7.124013 4.956423 5.688901 15 Cl 4.126052 4.955581 5.687537 5.998028 7.124125 16 Cl 4.125838 4.955867 5.688024 5.997759 7.123817 17 Cl 4.083722 3.550825 3.690065 5.820312 6.920650 6 7 8 9 10 6 C 0.000000 7 O 1.169285 0.000000 8 C 4.113226 5.282337 0.000000 9 O 5.282335 6.451346 1.169283 0.000000 10 P 3.279931 4.117085 3.279931 4.117099 0.000000 11 P 3.276832 4.126193 3.276749 4.126104 3.859431 12 Cl 4.573699 5.198641 4.574779 5.200136 2.221042 13 Cl 5.317096 6.205290 3.771399 4.058611 2.224676 14 Cl 3.772460 4.059990 5.316748 6.204750 2.224680 15 Cl 3.769044 4.069608 5.314916 6.211841 4.636522 16 Cl 5.314661 6.211561 3.768934 4.069601 4.635653 17 Cl 4.569944 5.214729 4.569189 5.213696 5.979860 11 12 13 14 15 11 P 0.000000 12 Cl 5.979873 0.000000 13 Cl 4.636485 3.363960 0.000000 14 Cl 4.635635 3.363868 3.413917 0.000000 15 Cl 2.224687 6.749512 5.481298 4.286645 0.000000 16 Cl 2.224689 6.749259 4.286623 5.478561 3.413791 17 Cl 2.221030 7.987138 6.749482 6.749189 3.363899 16 17 16 Cl 0.000000 17 Cl 3.363939 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 -0.000209 1.014583 -0.000068 2 6 0 -1.331109 2.511271 -0.000063 3 8 0 -2.145474 3.356047 -0.000056 4 6 0 1.331546 2.510652 0.000016 5 8 0 2.146116 3.355207 0.000092 6 6 0 -0.002827 1.012070 -2.056680 7 8 0 0.009539 1.031303 -3.225741 8 6 0 -0.002904 1.012047 2.056546 9 8 0 0.009419 1.031307 3.225606 10 15 0 1.929000 -0.660121 -0.000040 11 15 0 -1.930431 -0.658926 -0.000046 12 17 0 3.993114 0.159914 -0.001198 13 17 0 2.142660 -2.069877 1.707625 14 17 0 2.141642 -2.071748 -1.706291 15 17 0 -2.145002 -2.069261 -1.707134 16 17 0 -2.143963 -2.069885 1.706657 17 17 0 -3.994024 0.162389 0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2360484 0.1673223 0.1453250 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 994.2406109486 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= 12221. 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=85293984. 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) = -623.573543241 A.U. after 15 cycles Convg = 0.4252D-08 -V/T = 2.2188 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12221. 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 -0.006880735 -0.004601584 0.000003584 2 6 0.004384827 0.013594382 -0.000000149 3 8 -0.006025253 -0.005590364 0.000000444 4 6 0.013674962 0.004511612 0.000000091 5 8 -0.005590802 -0.006086986 0.000000115 6 6 0.001760554 -0.000216947 -0.007792391 7 8 -0.000950782 -0.000123335 0.008200973 8 6 0.001758726 -0.000217207 0.007792767 9 8 -0.000950521 -0.000122953 -0.008200982 10 15 -0.007212567 0.002757942 -0.000004026 11 15 0.002842556 -0.007117241 -0.000000405 12 17 0.000253084 -0.004049490 0.000001341 13 17 0.001281311 0.002229060 -0.003022467 14 17 0.001277274 0.002235219 0.003021984 15 17 0.002214304 0.001269351 0.003034896 16 17 0.002215639 0.001272229 -0.003033837 17 17 -0.004052577 0.000256310 -0.000001936 ------------------------------------------------------------------- Cartesian Forces: Max 0.013674962 RMS 0.004631814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017371310 RMS 0.004123794 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.18D-02 DEPred=-1.59D-02 R= 7.43D-01 SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4349D+00 Trust test= 7.43D-01 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02749 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02752 0.04843 Eigenvalues --- 0.04911 0.05313 0.05313 0.07718 0.09205 Eigenvalues --- 0.09494 0.10746 0.11138 0.13622 0.13769 Eigenvalues --- 0.14149 0.15470 0.15471 0.15471 0.15475 Eigenvalues --- 0.15554 0.15758 0.21087 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25107 0.26235 Eigenvalues --- 0.26331 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30398 0.61921 0.61931 0.61931 0.75192 RFO step: Lambda=-7.70200139D-03 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.07571. Iteration 1 RMS(Cart)= 0.09605890 RMS(Int)= 0.00217750 Iteration 2 RMS(Cart)= 0.00367270 RMS(Int)= 0.00011567 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00011561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78482 0.00117 0.00125 0.00892 0.01017 3.79499 R2 3.78502 0.00110 0.00124 0.00856 0.00980 3.79482 R3 3.88644 0.00041 -0.00079 0.00376 0.00297 3.88941 R4 3.88644 0.00041 -0.00079 0.00376 0.00297 3.88941 R5 4.82768 -0.00461 -0.00248 -0.02100 -0.02348 4.80420 R6 4.82764 -0.00454 -0.00248 -0.02041 -0.02289 4.80475 R7 2.21738 0.00612 -0.00230 0.03466 0.03237 2.24975 R8 2.21735 0.00619 -0.00230 0.03475 0.03246 2.24980 R9 2.20963 0.00821 -0.00192 0.03606 0.03414 2.24377 R10 2.20962 0.00821 -0.00192 0.03606 0.03414 2.24376 R11 4.19716 0.00382 -0.00660 0.03465 0.02806 4.22522 R12 4.20403 0.00383 -0.00677 0.03371 0.02694 4.23097 R13 4.20404 0.00383 -0.00677 0.03372 0.02695 4.23098 R14 4.20405 0.00383 -0.00677 0.03372 0.02695 4.23100 R15 4.20405 0.00383 -0.00677 0.03373 0.02695 4.23101 R16 4.19714 0.00382 -0.00659 0.03466 0.02806 4.22520 A1 1.45419 0.01737 -0.00262 0.07035 0.06772 1.52191 A2 1.57087 0.00022 0.00027 -0.00573 -0.00537 1.56549 A3 1.57084 0.00022 0.00027 -0.00572 -0.00537 1.56548 A4 1.55825 -0.00108 -0.00341 0.01111 0.00770 1.56594 A5 1.57260 -0.00025 0.00021 -0.00932 -0.00906 1.56354 A6 1.57255 -0.00025 0.00021 -0.00930 -0.00904 1.56351 A7 1.55834 -0.00138 -0.00339 0.00984 0.00644 1.56478 A8 1.57097 -0.00029 -0.00021 0.00438 0.00472 1.57569 A9 1.56904 0.00029 -0.00015 0.00863 0.00877 1.57781 A10 1.57097 -0.00028 -0.00022 0.00445 0.00478 1.57574 A11 1.56899 0.00029 -0.00015 0.00865 0.00878 1.57777 A12 1.71241 -0.01491 0.00942 -0.09129 -0.08186 1.63055 A13 2.04854 -0.00252 -0.00201 -0.00256 -0.00455 2.04398 A14 2.08053 -0.00121 0.00038 -0.00667 -0.00632 2.07421 A15 2.08074 -0.00123 0.00040 -0.00686 -0.00649 2.07425 A16 1.71642 0.00255 0.00052 0.01125 0.01178 1.72820 A17 1.71636 0.00256 0.00051 0.01131 0.01183 1.72819 A18 1.74919 0.00123 0.00042 -0.00133 -0.00097 1.74822 A19 2.08077 -0.00124 0.00039 -0.00678 -0.00642 2.07435 A20 2.08059 -0.00123 0.00038 -0.00669 -0.00634 2.07425 A21 2.04853 -0.00252 -0.00201 -0.00267 -0.00467 2.04386 A22 1.74909 0.00127 0.00043 -0.00105 -0.00068 1.74841 A23 1.71638 0.00255 0.00051 0.01118 0.01171 1.72809 A24 1.71641 0.00255 0.00052 0.01114 0.01167 1.72808 A25 3.10135 0.01215 0.02064 0.11422 0.13485 3.23621 A26 3.10162 0.01215 0.02061 0.11419 0.13480 3.23642 A27 3.14405 0.00202 0.00245 0.03182 0.03427 3.17831 A28 3.14407 0.00202 0.00244 0.03181 0.03425 3.17832 A29 3.14159 0.00000 0.00000 0.00002 0.00002 3.14161 A30 3.14162 0.00000 0.00000 -0.00004 -0.00003 3.14159 A31 3.16875 0.00008 0.00159 -0.02033 -0.01874 3.15001 A32 3.11440 -0.00008 -0.00159 0.02034 0.01875 3.13315 D1 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 D2 2.06697 0.00031 -0.00074 0.00805 0.00729 2.07427 D3 -2.06834 -0.00031 0.00074 -0.00795 -0.00720 -2.07554 D4 1.57196 -0.00025 0.00022 -0.00936 -0.00907 1.56289 D5 -2.64362 0.00006 -0.00052 -0.00133 -0.00179 -2.64541 D6 -0.49575 -0.00056 0.00096 -0.01732 -0.01628 -0.51203 D7 -1.57318 0.00025 -0.00022 0.00937 0.00908 -1.56410 D8 0.49443 0.00056 -0.00096 0.01740 0.01636 0.51079 D9 2.64230 -0.00006 0.00052 0.00141 0.00187 2.64417 D10 3.14101 0.00000 0.00000 -0.00001 -0.00001 3.14100 D11 -1.07457 0.00031 -0.00074 0.00803 0.00727 -1.06729 D12 1.07330 -0.00031 0.00074 -0.00797 -0.00722 1.06609 D13 2.06738 0.00029 -0.00074 0.00772 0.00697 2.07435 D14 -2.06800 -0.00029 0.00074 -0.00778 -0.00703 -2.07503 D15 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D16 0.49650 0.00007 -0.00102 0.01358 0.01240 0.50890 D17 2.64430 -0.00051 0.00046 -0.00192 -0.00160 2.64270 D18 -1.57126 -0.00022 -0.00028 0.00584 0.00541 -1.56584 D19 -2.64493 0.00051 -0.00046 0.00187 0.00155 -2.64339 D20 -0.49713 -0.00007 0.00102 -0.01363 -0.01245 -0.50958 D21 1.57050 0.00022 0.00028 -0.00587 -0.00544 1.56506 D22 -1.07422 0.00029 -0.00074 0.00776 0.00700 -1.06722 D23 1.07358 -0.00029 0.00074 -0.00774 -0.00699 1.06659 D24 3.14121 0.00000 0.00000 0.00002 0.00002 3.14123 Item Value Threshold Converged? Maximum Force 0.017371 0.002500 NO RMS Force 0.004124 0.001667 NO Maximum Displacement 0.280510 0.010000 NO RMS Displacement 0.097824 0.006667 NO Predicted change in Energy=-4.140093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.965059 1.941086 0.000023 2 6 0 -5.972651 1.890823 0.000078 3 8 0 -7.154655 1.748723 0.000128 4 6 0 -4.012956 -0.066476 -0.000030 5 8 0 -4.153923 -1.248646 -0.000054 6 6 0 -3.975553 1.926346 2.058130 7 8 0 -4.025419 1.911640 3.244341 8 6 0 -3.975697 1.926385 -2.058085 9 8 0 -4.025655 1.911683 -3.244291 10 15 0 -1.423918 1.865150 0.000005 11 15 0 -4.041031 4.482517 0.000004 12 17 0 -0.464866 -0.154607 0.001186 13 17 0 -0.316053 2.778716 -1.717799 14 17 0 -0.315877 2.780789 1.716601 15 17 0 -3.127401 5.590702 1.717586 16 17 0 -3.126281 5.590518 -1.717108 17 17 0 -6.060910 5.441292 -0.000716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.008221 0.000000 3 O 3.195391 1.190514 0.000000 4 C 2.008134 2.769734 3.628390 0.000000 5 O 3.195319 3.628229 4.241299 1.190545 0.000000 6 C 2.058187 2.867968 3.791254 2.865094 3.787943 7 O 3.245013 3.783833 4.510386 3.799874 4.531007 8 C 2.058188 2.867948 3.791250 2.865044 3.787886 9 O 3.245013 3.783803 4.510371 3.799804 4.530917 10 P 2.542275 4.548806 5.731919 3.230217 4.141093 11 P 2.542566 3.232342 4.143463 4.549080 5.732275 12 Cl 4.079618 5.875329 6.955281 3.549185 3.847865 13 Cl 4.119196 5.978006 7.125912 4.971211 5.822331 14 Cl 4.119256 5.978092 7.126031 4.972136 5.823560 15 Cl 4.119635 4.973368 5.824882 5.978134 7.126060 16 Cl 4.119519 4.973761 5.825468 5.977971 7.125903 17 Cl 4.079710 3.551566 3.851149 5.876192 6.956427 6 7 8 9 10 6 C 0.000000 7 O 1.187350 0.000000 8 C 4.116215 5.302680 0.000000 9 O 5.302678 6.488632 1.187349 0.000000 10 P 3.278790 4.158808 3.278881 4.158925 0.000000 11 P 3.282405 4.139490 3.282348 4.139429 3.701336 12 Cl 4.570154 5.240703 4.571330 5.242318 2.235889 13 Cl 5.326924 6.255721 3.772963 4.104031 2.238932 14 Cl 3.773586 4.104889 5.326588 6.255257 2.238939 15 Cl 3.776618 4.083248 5.329402 6.241977 4.442035 16 Cl 5.329150 6.241680 3.776724 4.083502 4.441270 17 Cl 4.576288 5.208845 4.575528 5.207800 5.855808 11 12 13 14 15 11 P 0.000000 12 Cl 5.855927 0.000000 13 Cl 4.441761 3.403151 0.000000 14 Cl 4.440648 3.403144 3.434400 0.000000 15 Cl 2.238947 6.560770 5.254790 3.974957 0.000000 16 Cl 2.238952 6.560650 3.975376 5.251981 3.434694 17 Cl 2.235880 7.913899 6.560569 6.559944 3.402993 16 17 16 Cl 0.000000 17 Cl 3.402986 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 0.000486 1.064877 -0.000030 2 6 0 -1.384745 2.518867 -0.000085 3 8 0 -2.120834 3.454548 -0.000135 4 6 0 1.384988 2.519440 0.000023 5 8 0 2.120465 3.455641 0.000047 6 6 0 0.003474 1.082723 -2.058137 7 8 0 -0.021425 1.128361 -3.244348 8 6 0 0.003345 1.082797 2.058078 9 8 0 -0.021623 1.128498 3.244284 10 15 0 1.852465 -0.676771 -0.000012 11 15 0 -1.848870 -0.679980 -0.000011 12 17 0 3.958187 0.074984 -0.001193 13 17 0 1.991025 -2.106025 1.717792 14 17 0 1.989685 -2.107617 -1.716608 15 17 0 -1.985271 -2.109732 -1.717593 16 17 0 -1.984348 -2.110392 1.717101 17 17 0 -3.955710 0.068609 0.000709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2281023 0.1742347 0.1480136 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 991.9291812248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12184. 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=85293984. 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) = -623.574372221 A.U. after 14 cycles Convg = 0.4415D-08 -V/T = 2.2196 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12184. 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 0.008010427 0.003951270 0.000000526 2 6 -0.024685060 -0.009106229 0.000002308 3 8 0.025743500 0.005989192 -0.000001465 4 6 -0.009339355 -0.024918977 0.000001309 5 8 0.006019225 0.025861739 -0.000000246 6 6 -0.003073056 0.001376796 0.025171280 7 8 0.001765625 -0.000689795 -0.026002644 8 6 -0.003074881 0.001377337 -0.025171570 9 8 0.001767720 -0.000689788 0.026003018 10 15 -0.001667934 0.000082074 -0.000003069 11 15 -0.000106617 -0.001811118 -0.000000411 12 17 0.000174948 -0.000662420 0.000000901 13 17 -0.000383109 -0.000080282 0.000624669 14 17 -0.000385667 -0.000082225 -0.000624775 15 17 -0.000047224 -0.000383347 -0.000651950 16 17 -0.000046449 -0.000382951 0.000652166 17 17 -0.000672094 0.000168723 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.026003018 RMS 0.010424839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026392525 RMS 0.006354299 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -8.29D-04 DEPred=-4.14D-03 R= 2.00D-01 Trust test= 2.00D-01 RLast= 2.52D-01 DXMaxT set to 1.43D+00 ITU= 0 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 0.02806 0.04958 Eigenvalues --- 0.04981 0.05344 0.05346 0.07554 0.09626 Eigenvalues --- 0.09785 0.10431 0.10561 0.14019 0.14149 Eigenvalues --- 0.14314 0.14810 0.15157 0.15471 0.15471 Eigenvalues --- 0.15545 0.16001 0.22352 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25137 0.25868 Eigenvalues --- 0.27800 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30480 0.61931 0.61931 0.61968 1.12685 RFO step: Lambda=-1.08137615D-03 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.44327. Iteration 1 RMS(Cart)= 0.02786828 RMS(Int)= 0.00083076 Iteration 2 RMS(Cart)= 0.00087828 RMS(Int)= 0.00005300 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79499 -0.00098 -0.00451 0.00073 -0.00378 3.79121 R2 3.79482 -0.00086 -0.00435 0.00091 -0.00343 3.79139 R3 3.88941 -0.00083 -0.00132 0.00020 -0.00112 3.88829 R4 3.88941 -0.00083 -0.00132 0.00020 -0.00112 3.88829 R5 4.80420 -0.00224 0.01041 -0.02350 -0.01309 4.79111 R6 4.80475 -0.00238 0.01015 -0.02373 -0.01359 4.79117 R7 2.24975 -0.02627 -0.01435 -0.01041 -0.02476 2.22499 R8 2.24980 -0.02639 -0.01439 -0.01046 -0.02484 2.22496 R9 2.24377 -0.02604 -0.01513 -0.00909 -0.02422 2.21954 R10 2.24376 -0.02604 -0.01513 -0.00909 -0.02422 2.21954 R11 4.22522 0.00067 -0.01244 0.01688 0.00444 4.22966 R12 4.23097 -0.00070 -0.01194 0.01438 0.00244 4.23341 R13 4.23098 -0.00070 -0.01194 0.01438 0.00244 4.23342 R14 4.23100 -0.00071 -0.01194 0.01437 0.00242 4.23342 R15 4.23101 -0.00071 -0.01195 0.01437 0.00242 4.23343 R16 4.22520 0.00068 -0.01244 0.01689 0.00445 4.22965 A1 1.52191 -0.00524 -0.03002 0.02646 -0.00355 1.51836 A2 1.56549 -0.00073 0.00238 -0.00361 -0.00127 1.56422 A3 1.56548 -0.00072 0.00238 -0.00361 -0.00127 1.56421 A4 1.56594 0.00021 -0.00341 0.00040 -0.00301 1.56293 A5 1.56354 0.00008 0.00401 -0.00188 0.00211 1.56565 A6 1.56351 0.00008 0.00401 -0.00187 0.00212 1.56562 A7 1.56478 0.00088 -0.00286 0.00119 -0.00167 1.56311 A8 1.57569 0.00070 -0.00209 0.00370 0.00137 1.57705 A9 1.57781 -0.00014 -0.00389 0.00181 -0.00222 1.57559 A10 1.57574 0.00070 -0.00212 0.00371 0.00136 1.57710 A11 1.57777 -0.00014 -0.00389 0.00182 -0.00223 1.57555 A12 1.63055 0.00415 0.03629 -0.02805 0.00823 1.63879 A13 2.04398 -0.00019 0.00202 -0.00352 -0.00150 2.04248 A14 2.07421 -0.00008 0.00280 -0.00293 -0.00011 2.07409 A15 2.07425 -0.00009 0.00288 -0.00302 -0.00012 2.07413 A16 1.72820 0.00027 -0.00522 0.00676 0.00153 1.72973 A17 1.72819 0.00027 -0.00525 0.00677 0.00152 1.72971 A18 1.74822 -0.00007 0.00043 -0.00128 -0.00082 1.74740 A19 2.07435 -0.00009 0.00285 -0.00305 -0.00018 2.07416 A20 2.07425 -0.00009 0.00281 -0.00301 -0.00019 2.07406 A21 2.04386 -0.00020 0.00207 -0.00345 -0.00139 2.04247 A22 1.74841 -0.00012 0.00030 -0.00143 -0.00110 1.74731 A23 1.72809 0.00030 -0.00519 0.00688 0.00169 1.72977 A24 1.72808 0.00030 -0.00517 0.00687 0.00169 1.72977 A25 3.23621 -0.00647 -0.05978 -0.00595 -0.06572 3.17049 A26 3.23642 -0.00656 -0.05975 -0.00771 -0.06746 3.16896 A27 3.17831 -0.00159 -0.01519 -0.00746 -0.02265 3.15567 A28 3.17832 -0.00159 -0.01518 -0.00748 -0.02266 3.15566 A29 3.14161 0.00000 -0.00001 0.00000 -0.00001 3.14160 A30 3.14159 0.00000 0.00002 0.00000 0.00002 3.14160 A31 3.15001 0.00167 0.00831 0.02331 0.03161 3.18163 A32 3.13315 -0.00167 -0.00831 -0.02330 -0.03161 3.10154 D1 -0.00062 0.00000 0.00000 0.00003 0.00003 -0.00060 D2 2.07427 0.00015 -0.00323 0.00400 0.00077 2.07504 D3 -2.07554 -0.00014 0.00319 -0.00388 -0.00070 -2.07624 D4 1.56289 0.00007 0.00402 -0.00186 0.00212 1.56501 D5 -2.64541 0.00022 0.00079 0.00210 0.00287 -2.64254 D6 -0.51203 -0.00007 0.00722 -0.00578 0.00139 -0.51064 D7 -1.56410 -0.00008 -0.00402 0.00192 -0.00207 -1.56617 D8 0.51079 0.00007 -0.00725 0.00589 -0.00132 0.50947 D9 2.64417 -0.00022 -0.00083 -0.00200 -0.00280 2.64137 D10 3.14100 0.00000 0.00000 0.00003 0.00003 3.14103 D11 -1.06729 0.00015 -0.00322 0.00399 0.00077 -1.06652 D12 1.06609 -0.00014 0.00320 -0.00389 -0.00070 1.06539 D13 2.07435 0.00017 -0.00309 0.00407 0.00098 2.07534 D14 -2.07503 -0.00017 0.00311 -0.00416 -0.00105 -2.07608 D15 -0.00039 0.00000 0.00001 -0.00004 -0.00003 -0.00042 D16 0.50890 0.00090 -0.00550 0.00769 0.00226 0.51115 D17 2.64270 0.00055 0.00071 -0.00054 0.00023 2.64293 D18 -1.56584 0.00072 -0.00240 0.00358 0.00125 -1.56460 D19 -2.64339 -0.00055 -0.00069 0.00045 -0.00029 -2.64368 D20 -0.50958 -0.00090 0.00552 -0.00777 -0.00232 -0.51191 D21 1.56506 -0.00072 0.00241 -0.00365 -0.00130 1.56376 D22 -1.06722 0.00017 -0.00310 0.00408 0.00098 -1.06624 D23 1.06659 -0.00017 0.00310 -0.00415 -0.00106 1.06553 D24 3.14123 0.00000 -0.00001 -0.00003 -0.00004 3.14119 Item Value Threshold Converged? Maximum Force 0.026393 0.002500 NO RMS Force 0.006354 0.001667 NO Maximum Displacement 0.147164 0.010000 NO RMS Displacement 0.027772 0.006667 NO Predicted change in Energy=-1.851054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.967021 1.943361 0.000031 2 6 0 -5.972565 1.891201 0.000096 3 8 0 -7.148206 1.826599 0.000142 4 6 0 -4.020053 -0.062254 -0.000010 5 8 0 -4.083367 -1.237948 -0.000045 6 6 0 -3.980223 1.933080 2.057559 7 8 0 -4.005959 1.891848 3.231085 8 6 0 -3.980378 1.933105 -2.057496 9 8 0 -4.006194 1.891871 -3.231020 10 15 0 -1.433149 1.856870 -0.000009 11 15 0 -4.052872 4.477284 -0.000002 12 17 0 -0.484734 -0.170498 0.001122 13 17 0 -0.320964 2.767633 -1.718192 14 17 0 -0.320765 2.769598 1.717008 15 17 0 -3.141339 5.589447 1.717796 16 17 0 -3.140115 5.589246 -1.717287 17 17 0 -6.080002 5.426200 -0.000780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.006222 0.000000 3 O 3.183327 1.177414 0.000000 4 C 2.006316 2.761936 3.654190 0.000000 5 O 3.183436 3.655221 4.334130 1.177398 0.000000 6 C 2.057596 2.864321 3.778944 2.866450 3.781507 7 O 3.231699 3.782438 4.507435 3.776068 4.499091 8 C 2.057596 2.864306 3.778935 2.866406 3.781441 9 O 3.231699 3.782423 4.507427 3.776006 4.498992 10 P 2.535347 4.539545 5.715136 3.221041 4.074500 11 P 2.535376 3.220721 4.075196 4.539656 5.715313 12 Cl 4.073662 5.862328 6.956310 3.536976 3.753613 13 Cl 4.114054 5.971703 7.102777 4.964238 5.757811 14 Cl 4.114104 5.971784 7.102874 4.965105 5.758982 15 Cl 4.114171 4.964208 5.758849 5.971994 7.102937 16 Cl 4.114052 4.964646 5.759502 5.971832 7.102762 17 Cl 4.073678 3.536632 3.754756 5.862296 6.956826 6 7 8 9 10 6 C 0.000000 7 O 1.174533 0.000000 8 C 4.115055 5.288804 0.000000 9 O 5.288803 6.462105 1.174531 0.000000 10 P 3.275206 4.130441 3.275277 4.130522 0.000000 11 P 3.272890 4.138430 3.272825 4.138358 3.705336 12 Cl 4.568634 5.204321 4.569746 5.205842 2.238239 13 Cl 5.323809 6.232297 3.768670 4.078790 2.240223 14 Cl 3.769266 4.079648 5.323474 6.231835 2.240228 15 Cl 3.766720 4.087768 5.322185 6.237854 4.449820 16 Cl 5.321916 6.237533 3.766848 4.088038 4.448978 17 Cl 4.565930 5.219028 4.565108 5.217912 5.859468 11 12 13 14 15 11 P 0.000000 12 Cl 5.859478 0.000000 13 Cl 4.449969 3.408148 0.000000 14 Cl 4.448925 3.408125 3.435201 0.000000 15 Cl 2.240230 6.571262 5.265279 3.988381 0.000000 16 Cl 2.240235 6.571044 3.988623 5.262464 3.435083 17 Cl 2.238236 7.913915 6.571454 6.570931 3.408210 16 17 16 Cl 0.000000 17 Cl 3.408213 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 -0.000084 1.060272 -0.000041 2 6 0 -1.380528 2.516053 -0.000106 3 8 0 -2.165666 3.393472 -0.000151 4 6 0 1.381407 2.515190 0.000000 5 8 0 2.168464 3.390866 0.000035 6 6 0 -0.002140 1.076878 -2.057569 7 8 0 0.008844 1.124225 -3.231095 8 6 0 -0.002267 1.076970 2.057486 9 8 0 0.008661 1.124375 3.231010 10 15 0 1.851835 -0.671312 -0.000001 11 15 0 -1.853501 -0.669750 -0.000008 12 17 0 3.956453 0.090457 -0.001132 13 17 0 1.993470 -2.101832 1.718182 14 17 0 1.992219 -2.103361 -1.717018 15 17 0 -1.996160 -2.100640 -1.717806 16 17 0 -1.995153 -2.101364 1.717277 17 17 0 -3.957461 0.093827 0.000770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304704 0.1737787 0.1484410 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 994.6570121163 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= 12217. 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) = -623.576292403 A.U. after 13 cycles Convg = 0.7932D-08 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12217. 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 0.002141044 0.004178402 0.000001181 2 6 -0.003362649 0.000387303 0.000000904 3 8 0.002787120 -0.000353744 -0.000000156 4 6 0.000609334 -0.003235528 0.000000202 5 8 -0.000444174 0.002734916 0.000000019 6 6 0.000553845 -0.001281202 0.002479165 7 8 -0.000421663 0.000427085 -0.002512179 8 6 0.000554339 -0.001281056 -0.002478701 9 8 -0.000421938 0.000427204 0.002511684 10 15 -0.001727189 0.000457466 -0.000002554 11 15 0.000557727 -0.001660990 -0.000000340 12 17 0.000208535 -0.000092702 0.000000199 13 17 -0.000210316 -0.000241047 0.000610744 14 17 -0.000212629 -0.000241941 -0.000610207 15 17 -0.000260432 -0.000215455 -0.000600475 16 17 -0.000260320 -0.000214655 0.000600636 17 17 -0.000090634 0.000205945 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178402 RMS 0.001384110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002763516 RMS 0.000814715 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.92D-03 DEPred=-1.85D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4000D+00 3.6657D-01 Trust test= 1.04D+00 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02726 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02943 0.04966 Eigenvalues --- 0.04998 0.05352 0.05352 0.09155 0.09688 Eigenvalues --- 0.09740 0.10457 0.11207 0.13331 0.13964 Eigenvalues --- 0.14149 0.14882 0.15309 0.15471 0.15471 Eigenvalues --- 0.15566 0.16323 0.22304 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25137 0.26139 Eigenvalues --- 0.27517 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30413 0.61931 0.61931 0.61958 1.00352 RFO step: Lambda=-2.54831750D-04 EMin= 2.29999982D-03 Quartic linear search produced a step of 0.01285. Iteration 1 RMS(Cart)= 0.01216440 RMS(Int)= 0.00024391 Iteration 2 RMS(Cart)= 0.00027414 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79121 0.00057 -0.00005 0.00401 0.00396 3.79517 R2 3.79139 0.00050 -0.00004 0.00354 0.00350 3.79489 R3 3.88829 -0.00003 -0.00001 0.00023 0.00021 3.88851 R4 3.88829 -0.00003 -0.00001 0.00023 0.00021 3.88851 R5 4.79111 -0.00194 -0.00017 -0.01627 -0.01644 4.77467 R6 4.79117 -0.00188 -0.00017 -0.01591 -0.01609 4.77508 R7 2.22499 -0.00276 -0.00032 -0.00391 -0.00423 2.22076 R8 2.22496 -0.00271 -0.00032 -0.00383 -0.00415 2.22081 R9 2.21954 -0.00252 -0.00031 -0.00358 -0.00389 2.21565 R10 2.21954 -0.00252 -0.00031 -0.00358 -0.00389 2.21565 R11 4.22966 0.00017 0.00006 0.00101 0.00107 4.23072 R12 4.23341 -0.00067 0.00003 -0.00206 -0.00203 4.23138 R13 4.23342 -0.00067 0.00003 -0.00207 -0.00203 4.23138 R14 4.23342 -0.00067 0.00003 -0.00207 -0.00204 4.23138 R15 4.23343 -0.00067 0.00003 -0.00207 -0.00204 4.23139 R16 4.22965 0.00017 0.00006 0.00100 0.00106 4.23071 A1 1.51836 -0.00070 -0.00005 -0.00352 -0.00357 1.51479 A2 1.56422 -0.00011 -0.00002 -0.00162 -0.00164 1.56258 A3 1.56421 -0.00011 -0.00002 -0.00161 -0.00164 1.56257 A4 1.56293 0.00024 -0.00004 0.00058 0.00054 1.56347 A5 1.56565 -0.00051 0.00003 -0.00506 -0.00503 1.56062 A6 1.56562 -0.00051 0.00003 -0.00505 -0.00503 1.56060 A7 1.56311 -0.00007 -0.00002 -0.00057 -0.00059 1.56252 A8 1.57705 0.00007 0.00002 0.00130 0.00130 1.57835 A9 1.57559 0.00050 -0.00003 0.00495 0.00491 1.58050 A10 1.57710 0.00007 0.00002 0.00130 0.00130 1.57840 A11 1.57555 0.00050 -0.00003 0.00495 0.00491 1.58046 A12 1.63879 0.00053 0.00011 0.00351 0.00361 1.64240 A13 2.04248 0.00030 -0.00002 0.00093 0.00091 2.04339 A14 2.07409 0.00020 0.00000 0.00022 0.00022 2.07431 A15 2.07413 0.00019 0.00000 0.00018 0.00018 2.07431 A16 1.72973 -0.00027 0.00002 0.00032 0.00033 1.73007 A17 1.72971 -0.00026 0.00002 0.00031 0.00033 1.73005 A18 1.74740 -0.00034 -0.00001 -0.00221 -0.00222 1.74517 A19 2.07416 0.00020 0.00000 0.00027 0.00027 2.07443 A20 2.07406 0.00020 0.00000 0.00028 0.00028 2.07434 A21 2.04247 0.00029 -0.00002 0.00074 0.00072 2.04319 A22 1.74731 -0.00032 -0.00001 -0.00193 -0.00194 1.74537 A23 1.72977 -0.00027 0.00002 0.00019 0.00021 1.72998 A24 1.72977 -0.00027 0.00002 0.00019 0.00021 1.72998 A25 3.17049 0.00113 -0.00084 0.00317 0.00233 3.17281 A26 3.16896 0.00131 -0.00087 0.00979 0.00892 3.17788 A27 3.15567 0.00110 -0.00029 0.03307 0.03278 3.18845 A28 3.15566 0.00110 -0.00029 0.03310 0.03281 3.18847 A29 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14160 A30 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A31 3.18163 -0.00053 0.00041 -0.01869 -0.01829 3.16334 A32 3.10154 0.00053 -0.00041 0.01869 0.01829 3.11983 D1 -0.00060 0.00000 0.00000 0.00001 0.00001 -0.00059 D2 2.07504 0.00006 0.00001 0.00150 0.00151 2.07655 D3 -2.07624 -0.00006 -0.00001 -0.00145 -0.00146 -2.07770 D4 1.56501 -0.00051 0.00003 -0.00507 -0.00504 1.55997 D5 -2.64254 -0.00045 0.00004 -0.00357 -0.00353 -2.64608 D6 -0.51064 -0.00058 0.00002 -0.00652 -0.00651 -0.51714 D7 -1.56617 0.00051 -0.00003 0.00507 0.00505 -1.56112 D8 0.50947 0.00058 -0.00002 0.00657 0.00655 0.51602 D9 2.64137 0.00045 -0.00004 0.00362 0.00358 2.64495 D10 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D11 -1.06652 0.00006 0.00001 0.00150 0.00151 -1.06501 D12 1.06539 -0.00006 -0.00001 -0.00145 -0.00146 1.06392 D13 2.07534 0.00005 0.00001 0.00109 0.00110 2.07644 D14 -2.07608 -0.00005 -0.00001 -0.00128 -0.00130 -2.07737 D15 -0.00042 0.00000 0.00000 -0.00009 -0.00009 -0.00051 D16 0.51115 0.00016 0.00003 0.00275 0.00278 0.51394 D17 2.64293 0.00006 0.00000 0.00038 0.00038 2.64331 D18 -1.56460 0.00011 0.00002 0.00157 0.00159 -1.56301 D19 -2.64368 -0.00006 0.00000 -0.00056 -0.00057 -2.64424 D20 -0.51191 -0.00016 -0.00003 -0.00293 -0.00297 -0.51487 D21 1.56376 -0.00011 -0.00002 -0.00174 -0.00176 1.56200 D22 -1.06624 0.00005 0.00001 0.00110 0.00111 -1.06513 D23 1.06553 -0.00005 -0.00001 -0.00128 -0.00129 1.06424 D24 3.14119 0.00000 0.00000 -0.00009 -0.00009 3.14111 Item Value Threshold Converged? Maximum Force 0.002764 0.002500 NO RMS Force 0.000815 0.001667 YES Maximum Displacement 0.061675 0.010000 NO RMS Displacement 0.012189 0.006667 NO Predicted change in Energy=-1.279465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.957323 1.948103 0.000030 2 6 0 -5.964815 1.890507 0.000127 3 8 0 -7.137886 1.820153 0.000187 4 6 0 -4.012182 -0.059316 0.000001 5 8 0 -4.086881 -1.232144 -0.000028 6 6 0 -3.973558 1.927571 2.057572 7 8 0 -4.038481 1.898946 3.227898 8 6 0 -3.973763 1.927584 -2.057511 9 8 0 -4.038831 1.898952 -3.227827 10 15 0 -1.432278 1.858190 -0.000039 11 15 0 -4.048293 4.473329 -0.000008 12 17 0 -0.484771 -0.170224 0.001080 13 17 0 -0.318790 2.769332 -1.715775 14 17 0 -0.318628 2.771249 1.714576 15 17 0 -3.137818 5.587496 1.715643 16 17 0 -3.136328 5.587321 -1.714990 17 17 0 -6.077279 5.419594 -0.000935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.008318 0.000000 3 O 3.183135 1.175178 0.000000 4 C 2.008168 2.759454 3.647249 0.000000 5 O 3.182885 3.643842 4.315687 1.175205 0.000000 6 C 2.057709 2.863488 3.775890 2.860562 3.772315 7 O 3.229262 3.758901 4.475560 3.775553 4.497285 8 C 2.057709 2.863484 3.775889 2.860525 3.772256 9 O 3.229261 3.758880 4.475537 3.775500 4.497195 10 P 2.526646 4.532652 5.705734 3.214457 4.073951 11 P 2.526864 3.216213 4.072459 4.532789 5.705603 12 Cl 4.067669 5.854699 6.944461 3.529154 3.755379 13 Cl 4.105768 5.966092 7.095458 4.958455 5.757960 14 Cl 4.105769 5.966110 7.095491 4.959254 5.759058 15 Cl 4.106105 4.960105 5.756406 5.966106 7.095896 16 Cl 4.106000 4.960686 5.757243 5.965972 7.095756 17 Cl 4.067612 3.530879 3.752448 5.855176 6.943149 6 7 8 9 10 6 C 0.000000 7 O 1.172474 0.000000 8 C 4.115084 5.285883 0.000000 9 O 5.285880 6.455725 1.172473 0.000000 10 P 3.270578 4.148919 3.270650 4.149023 0.000000 11 P 3.274157 4.128791 3.274094 4.128719 3.698984 12 Cl 4.560870 5.227109 4.561980 5.228640 2.238802 13 Cl 5.320154 6.247685 3.766185 4.108840 2.239148 14 Cl 3.766689 4.109545 5.319814 6.247252 2.239151 15 Cl 3.769671 4.086992 5.322636 6.233385 4.445240 16 Cl 5.322307 6.232987 3.769919 4.087451 4.444239 17 Cl 4.566982 5.193941 4.566007 5.192594 5.853173 11 12 13 14 15 11 P 0.000000 12 Cl 5.853313 0.000000 13 Cl 4.444846 3.408245 0.000000 14 Cl 4.443791 3.408216 3.430352 0.000000 15 Cl 2.239150 6.567323 5.259620 3.984856 0.000000 16 Cl 2.239156 6.566962 3.984920 5.256579 3.430633 17 Cl 2.238795 7.907100 6.566945 6.566489 3.408118 16 17 16 Cl 0.000000 17 Cl 3.408124 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 0.000417 1.051715 -0.000044 2 6 0 -1.380269 2.510155 -0.000142 3 8 0 -2.161153 3.388371 -0.000202 4 6 0 1.379184 2.511764 -0.000015 5 8 0 2.154528 3.394910 0.000014 6 6 0 0.003422 1.077717 -2.057587 7 8 0 -0.022331 1.143832 -3.227912 8 6 0 0.003268 1.077853 2.057497 9 8 0 -0.022583 1.144075 3.227813 10 15 0 1.851715 -0.667772 0.000025 11 15 0 -1.847267 -0.671973 -0.000006 12 17 0 3.955011 0.099287 -0.001095 13 17 0 1.996661 -2.099213 1.715761 14 17 0 1.995422 -2.100685 -1.714590 15 17 0 -1.989433 -2.103798 -1.715658 16 17 0 -1.988255 -2.104726 1.714976 17 17 0 -3.952084 0.090883 0.000921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307420 0.1741824 0.1486931 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 995.5353099501 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= 12223. 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) = -623.576331333 A.U. after 12 cycles Convg = 0.7530D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12223. 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 0.004262432 -0.000119457 0.000001126 2 6 0.000889275 0.000859811 -0.000000014 3 8 -0.001191305 -0.000566276 0.000000303 4 6 0.000221057 0.000639221 -0.000000062 5 8 -0.000291186 -0.001095450 0.000000036 6 6 -0.002454098 0.001373060 -0.001372772 7 8 0.001034464 -0.000716219 0.001438780 8 6 -0.002455686 0.001373487 0.001373353 9 8 0.001035202 -0.000716144 -0.001439346 10 15 -0.001135664 0.000685342 -0.000001802 11 15 0.000446631 -0.001300491 -0.000000126 12 17 0.000228851 -0.000070369 -0.000000102 13 17 -0.000064580 -0.000229135 0.000286409 14 17 -0.000065938 -0.000228910 -0.000285678 15 17 -0.000190951 -0.000066610 -0.000317260 16 17 -0.000191128 -0.000066115 0.000317424 17 17 -0.000077376 0.000244252 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262432 RMS 0.001033109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002540626 RMS 0.000667084 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.89D-05 DEPred=-1.28D-04 R= 3.04D-01 Trust test= 3.04D-01 RLast= 6.24D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02798 0.04525 0.04968 Eigenvalues --- 0.05337 0.05339 0.05909 0.07107 0.09585 Eigenvalues --- 0.09715 0.10474 0.11381 0.13746 0.13946 Eigenvalues --- 0.14203 0.14908 0.15320 0.15471 0.15491 Eigenvalues --- 0.15535 0.16432 0.22373 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25125 0.25211 0.27016 Eigenvalues --- 0.27845 0.30137 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61934 0.61949 1.00840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.22983865D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59066 0.40934 Iteration 1 RMS(Cart)= 0.01105422 RMS(Int)= 0.00015292 Iteration 2 RMS(Cart)= 0.00017161 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.79517 0.00029 -0.00162 0.00599 0.00437 3.79954 R2 3.79489 0.00046 -0.00143 0.00609 0.00466 3.79955 R3 3.88851 0.00007 -0.00009 0.00046 0.00037 3.88888 R4 3.88851 0.00007 -0.00009 0.00046 0.00037 3.88888 R5 4.77467 -0.00104 0.00673 -0.02604 -0.01931 4.75536 R6 4.77508 -0.00119 0.00658 -0.02627 -0.01968 4.75540 R7 2.22076 0.00122 0.00173 -0.00452 -0.00279 2.21797 R8 2.22081 0.00111 0.00170 -0.00454 -0.00284 2.21797 R9 2.21565 0.00140 0.00159 -0.00388 -0.00228 2.21337 R10 2.21565 0.00140 0.00159 -0.00387 -0.00228 2.21337 R11 4.23072 0.00016 -0.00044 0.00323 0.00280 4.23352 R12 4.23138 -0.00034 0.00083 -0.00178 -0.00094 4.23043 R13 4.23138 -0.00034 0.00083 -0.00178 -0.00095 4.23044 R14 4.23138 -0.00035 0.00084 -0.00181 -0.00097 4.23041 R15 4.23139 -0.00035 0.00083 -0.00180 -0.00097 4.23042 R16 4.23071 0.00017 -0.00043 0.00325 0.00281 4.23352 A1 1.51479 -0.00015 0.00146 -0.00274 -0.00128 1.51352 A2 1.56258 -0.00061 0.00067 -0.00608 -0.00540 1.55717 A3 1.56257 -0.00061 0.00067 -0.00606 -0.00539 1.55718 A4 1.56347 -0.00021 -0.00022 0.00052 0.00030 1.56377 A5 1.56062 0.00021 0.00206 -0.00528 -0.00322 1.55740 A6 1.56060 0.00021 0.00206 -0.00527 -0.00322 1.55738 A7 1.56252 0.00057 0.00024 0.00115 0.00139 1.56392 A8 1.57835 0.00063 -0.00053 0.00572 0.00520 1.58355 A9 1.58050 -0.00026 -0.00201 0.00488 0.00287 1.58337 A10 1.57840 0.00063 -0.00053 0.00573 0.00520 1.58360 A11 1.58046 -0.00026 -0.00201 0.00488 0.00287 1.58333 A12 1.64240 -0.00021 -0.00148 0.00106 -0.00041 1.64198 A13 2.04339 0.00032 -0.00037 0.00151 0.00114 2.04453 A14 2.07431 0.00019 -0.00009 0.00050 0.00041 2.07472 A15 2.07431 0.00018 -0.00007 0.00043 0.00035 2.07466 A16 1.73007 -0.00034 -0.00014 0.00006 -0.00008 1.72999 A17 1.73005 -0.00034 -0.00014 0.00006 -0.00008 1.72997 A18 1.74517 -0.00020 0.00091 -0.00308 -0.00217 1.74300 A19 2.07443 0.00017 -0.00011 0.00039 0.00028 2.07471 A20 2.07434 0.00018 -0.00011 0.00041 0.00030 2.07464 A21 2.04319 0.00037 -0.00029 0.00164 0.00135 2.04454 A22 1.74537 -0.00024 0.00080 -0.00319 -0.00239 1.74297 A23 1.72998 -0.00034 -0.00009 0.00011 0.00002 1.73000 A24 1.72998 -0.00034 -0.00009 0.00011 0.00002 1.73000 A25 3.17281 0.00110 -0.00095 0.01772 0.01676 3.18958 A26 3.17788 0.00049 -0.00365 0.01236 0.00871 3.18659 A27 3.18845 -0.00254 -0.01342 -0.01742 -0.03084 3.15761 A28 3.18847 -0.00254 -0.01343 -0.01744 -0.03087 3.15761 A29 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A30 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A31 3.16334 0.00103 0.00749 0.00238 0.00986 3.17320 A32 3.11983 -0.00103 -0.00749 -0.00237 -0.00986 3.10997 D1 -0.00059 0.00000 0.00000 -0.00001 -0.00001 -0.00060 D2 2.07655 -0.00003 -0.00062 0.00190 0.00128 2.07783 D3 -2.07770 0.00003 0.00060 -0.00185 -0.00125 -2.07895 D4 1.55997 0.00021 0.00206 -0.00533 -0.00326 1.55671 D5 -2.64608 0.00018 0.00145 -0.00342 -0.00197 -2.64805 D6 -0.51714 0.00025 0.00266 -0.00717 -0.00450 -0.52164 D7 -1.56112 -0.00021 -0.00207 0.00530 0.00323 -1.55789 D8 0.51602 -0.00025 -0.00268 0.00721 0.00452 0.52054 D9 2.64495 -0.00018 -0.00147 0.00346 0.00199 2.64694 D10 3.14103 0.00000 0.00000 -0.00001 -0.00001 3.14102 D11 -1.06501 -0.00003 -0.00062 0.00189 0.00128 -1.06373 D12 1.06392 0.00003 0.00060 -0.00185 -0.00126 1.06267 D13 2.07644 0.00000 -0.00045 0.00185 0.00139 2.07783 D14 -2.07737 -0.00001 0.00053 -0.00218 -0.00165 -2.07903 D15 -0.00051 0.00000 0.00004 -0.00016 -0.00012 -0.00063 D16 0.51394 0.00061 -0.00114 0.00795 0.00681 0.52075 D17 2.64331 0.00060 -0.00016 0.00393 0.00377 2.64708 D18 -1.56301 0.00061 -0.00065 0.00595 0.00530 -1.55771 D19 -2.64424 -0.00060 0.00023 -0.00425 -0.00402 -2.64826 D20 -0.51487 -0.00061 0.00121 -0.00828 -0.00706 -0.52194 D21 1.56200 -0.00061 0.00072 -0.00626 -0.00554 1.55646 D22 -1.06513 0.00001 -0.00045 0.00185 0.00140 -1.06373 D23 1.06424 -0.00001 0.00053 -0.00217 -0.00165 1.06259 D24 3.14111 0.00000 0.00004 -0.00015 -0.00012 3.14099 Item Value Threshold Converged? Maximum Force 0.002541 0.002500 NO RMS Force 0.000667 0.001667 YES Maximum Displacement 0.038225 0.010000 NO RMS Displacement 0.011066 0.006667 NO Predicted change in Energy=-1.323110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.955653 1.954483 0.000028 2 6 0 -5.965471 1.897376 0.000174 3 8 0 -7.135748 1.807804 0.000266 4 6 0 -4.013701 -0.055313 0.000010 5 8 0 -4.100323 -1.225811 -0.000011 6 6 0 -3.982787 1.927663 2.057582 7 8 0 -4.018253 1.885014 3.227533 8 6 0 -3.983073 1.927670 -2.057522 9 8 0 -4.018702 1.885012 -3.227468 10 15 0 -1.440833 1.864531 -0.000085 11 15 0 -4.044803 4.469353 -0.000013 12 17 0 -0.490709 -0.164293 0.001049 13 17 0 -0.326608 2.777233 -1.713860 14 17 0 -0.326495 2.779150 1.712597 15 17 0 -3.131636 5.583377 1.713630 16 17 0 -3.129796 5.583241 -1.712770 17 17 0 -6.073314 5.420152 -0.001140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.010629 0.000000 3 O 3.183475 1.173699 0.000000 4 C 2.010634 2.760869 3.635709 0.000000 5 O 3.183583 3.637729 4.291459 1.173699 0.000000 6 C 2.057907 2.857425 3.766706 2.857753 3.767214 7 O 3.228859 3.769304 4.487760 3.765872 4.483414 8 C 2.057908 2.857435 3.766724 2.857725 3.767166 9 O 3.228860 3.769316 4.487783 3.765833 4.483343 10 P 2.516429 4.524758 5.695198 3.210211 4.077144 11 P 2.516449 3.209989 4.078943 4.524773 5.695435 12 Cl 4.061410 5.850086 6.931501 3.524678 3.762465 13 Cl 4.096864 5.958929 7.088187 4.955332 5.762167 14 Cl 4.096798 5.958856 7.088124 4.956069 5.763204 15 Cl 4.096865 4.955114 5.763981 5.958972 7.088015 16 Cl 4.096780 4.955890 5.765073 5.958875 7.087924 17 Cl 4.061447 3.524427 3.765345 5.850019 6.932642 6 7 8 9 10 6 C 0.000000 7 O 1.171266 0.000000 8 C 4.115103 5.285344 0.000000 9 O 5.285344 6.455001 1.171266 0.000000 10 P 3.271010 4.130500 3.271089 4.130597 0.000000 11 P 3.270738 4.134799 3.270674 4.134727 3.683173 12 Cl 4.560726 5.201291 4.561867 5.202856 2.240282 13 Cl 5.321014 6.232308 3.769562 4.088841 2.238648 14 Cl 3.769949 4.089448 5.320656 6.231863 2.238650 15 Cl 3.769218 4.093395 5.320782 6.235322 4.430061 16 Cl 5.320376 6.234809 3.769634 4.094064 4.428848 17 Cl 4.561372 5.210068 4.560181 5.208439 5.839720 11 12 13 14 15 11 P 0.000000 12 Cl 5.839714 0.000000 13 Cl 4.430070 3.408873 0.000000 14 Cl 4.428954 3.408844 3.426458 0.000000 15 Cl 2.238637 6.553101 5.243120 3.966422 0.000000 16 Cl 2.238644 6.552564 3.966301 5.239710 3.426401 17 Cl 2.240285 7.896297 6.553095 6.552687 3.408893 16 17 16 Cl 0.000000 17 Cl 3.408897 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 -0.000049 1.047118 -0.000049 2 6 0 -1.380112 2.509327 -0.000195 3 8 0 -2.143853 3.400545 -0.000286 4 6 0 1.380756 2.508632 -0.000030 5 8 0 2.147605 3.397177 -0.000010 6 6 0 -0.000253 1.085269 -2.057602 7 8 0 0.004854 1.140502 -3.227553 8 6 0 -0.000459 1.085467 2.057502 9 8 0 0.004538 1.140821 3.227448 10 15 0 1.840968 -0.668420 0.000064 11 15 0 -1.842204 -0.667229 -0.000008 12 17 0 3.947774 0.093311 -0.001069 13 17 0 1.982769 -2.101742 1.713840 14 17 0 1.981492 -2.103177 -1.712617 15 17 0 -1.984928 -2.100600 -1.713650 16 17 0 -1.983532 -2.101806 1.712750 17 17 0 -3.948523 0.095854 0.001120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308315 0.1749438 0.1491927 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4350903598 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= 12239. 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) = -623.576388772 A.U. after 12 cycles Convg = 0.7006D-08 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12239. 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 -0.001316277 -0.000441464 0.000000204 2 6 0.003333392 -0.000389898 0.000000006 3 8 -0.003579312 0.000041813 0.000000423 4 6 -0.000117869 0.003364679 -0.000000178 5 8 -0.000098003 -0.003576817 -0.000000013 6 6 0.001671608 0.000981670 -0.003529582 7 8 -0.000777579 -0.000464428 0.003575033 8 6 0.001671506 0.000982369 0.003529476 9 8 -0.000777849 -0.000464355 -0.003574918 10 15 -0.000302153 0.000449009 -0.000000919 11 15 0.000509531 -0.000275820 0.000000190 12 17 0.000188949 0.000058141 -0.000000371 13 17 0.000009903 -0.000235391 0.000147440 14 17 0.000009599 -0.000234328 -0.000146564 15 17 -0.000242557 0.000013056 -0.000139011 16 17 -0.000243022 0.000013072 0.000139084 17 17 0.000060133 0.000178691 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579312 RMS 0.001473892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003611478 RMS 0.000920240 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -5.74D-05 DEPred=-1.32D-04 R= 4.34D-01 Trust test= 4.34D-01 RLast= 6.12D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02492 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02751 0.04970 0.05099 Eigenvalues --- 0.05320 0.05320 0.06653 0.08428 0.09519 Eigenvalues --- 0.09712 0.10477 0.11259 0.13951 0.14124 Eigenvalues --- 0.14901 0.15065 0.15338 0.15471 0.15510 Eigenvalues --- 0.15620 0.16606 0.22399 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25174 0.25239 0.27155 Eigenvalues --- 0.28061 0.30047 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61928 0.61931 0.61935 1.15256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.11463687D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58114 0.28607 0.13279 Iteration 1 RMS(Cart)= 0.00587209 RMS(Int)= 0.00007218 Iteration 2 RMS(Cart)= 0.00009275 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.79954 0.00026 -0.00236 0.00318 0.00082 3.80036 R2 3.79955 0.00022 -0.00242 0.00326 0.00084 3.80039 R3 3.88888 0.00002 -0.00019 0.00001 -0.00017 3.88871 R4 3.88888 0.00002 -0.00019 0.00001 -0.00017 3.88871 R5 4.75536 -0.00009 0.01027 -0.01117 -0.00090 4.75446 R6 4.75540 -0.00007 0.01038 -0.01136 -0.00098 4.75442 R7 2.21797 0.00357 0.00173 0.00048 0.00222 2.22019 R8 2.21797 0.00357 0.00174 0.00046 0.00220 2.22017 R9 2.21337 0.00361 0.00147 0.00086 0.00233 2.21570 R10 2.21337 0.00361 0.00147 0.00086 0.00233 2.21570 R11 4.23352 0.00003 -0.00131 0.00131 0.00000 4.23352 R12 4.23043 -0.00020 0.00067 -0.00125 -0.00059 4.22984 R13 4.23044 -0.00020 0.00067 -0.00125 -0.00059 4.22985 R14 4.23041 -0.00020 0.00068 -0.00126 -0.00058 4.22983 R15 4.23042 -0.00020 0.00068 -0.00126 -0.00058 4.22984 R16 4.23352 0.00002 -0.00132 0.00131 -0.00001 4.23352 A1 1.51352 -0.00039 0.00101 -0.00166 -0.00065 1.51287 A2 1.55717 0.00040 0.00248 -0.00128 0.00120 1.55837 A3 1.55718 0.00040 0.00248 -0.00127 0.00120 1.55838 A4 1.56377 0.00022 -0.00020 0.00083 0.00064 1.56441 A5 1.55740 0.00025 0.00202 -0.00045 0.00157 1.55897 A6 1.55738 0.00025 0.00202 -0.00045 0.00157 1.55895 A7 1.56392 0.00004 -0.00051 0.00122 0.00071 1.56463 A8 1.58355 -0.00039 -0.00235 0.00124 -0.00110 1.58245 A9 1.58337 -0.00023 -0.00186 0.00036 -0.00149 1.58188 A10 1.58360 -0.00038 -0.00235 0.00125 -0.00110 1.58250 A11 1.58333 -0.00023 -0.00185 0.00036 -0.00150 1.58183 A12 1.64198 0.00013 -0.00031 -0.00040 -0.00070 1.64128 A13 2.04453 0.00033 -0.00060 0.00117 0.00057 2.04510 A14 2.07472 0.00021 -0.00020 0.00078 0.00058 2.07530 A15 2.07466 0.00021 -0.00017 0.00074 0.00057 2.07524 A16 1.72999 -0.00040 -0.00001 -0.00121 -0.00122 1.72877 A17 1.72997 -0.00039 -0.00001 -0.00120 -0.00121 1.72875 A18 1.74300 -0.00017 0.00120 -0.00101 0.00020 1.74320 A19 2.07471 0.00022 -0.00015 0.00075 0.00059 2.07531 A20 2.07464 0.00022 -0.00016 0.00076 0.00059 2.07523 A21 2.04454 0.00030 -0.00066 0.00119 0.00053 2.04507 A22 1.74297 -0.00017 0.00126 -0.00108 0.00018 1.74315 A23 1.73000 -0.00039 -0.00004 -0.00117 -0.00120 1.72880 A24 1.73000 -0.00039 -0.00004 -0.00117 -0.00121 1.72880 A25 3.18958 -0.00070 -0.00733 0.00278 -0.00455 3.18503 A26 3.18659 -0.00037 -0.00483 0.00367 -0.00117 3.18542 A27 3.15761 0.00144 0.00857 0.00708 0.01564 3.17325 A28 3.15761 0.00144 0.00857 0.00705 0.01562 3.17323 A29 3.14160 0.00000 0.00000 0.00001 0.00001 3.14160 A30 3.14161 0.00000 0.00000 0.00000 0.00000 3.14160 A31 3.17320 0.00062 -0.00170 0.01978 0.01808 3.19129 A32 3.10997 -0.00062 0.00170 -0.01978 -0.01808 3.09189 D1 -0.00060 0.00000 0.00000 -0.00004 -0.00004 -0.00064 D2 2.07783 -0.00008 -0.00074 -0.00002 -0.00076 2.07707 D3 -2.07895 0.00008 0.00072 -0.00003 0.00069 -2.07827 D4 1.55671 0.00025 0.00203 -0.00048 0.00155 1.55826 D5 -2.64805 0.00017 0.00129 -0.00046 0.00083 -2.64722 D6 -0.52164 0.00034 0.00275 -0.00048 0.00227 -0.51937 D7 -1.55789 -0.00025 -0.00202 0.00040 -0.00162 -1.55951 D8 0.52054 -0.00034 -0.00276 0.00042 -0.00234 0.51820 D9 2.64694 -0.00017 -0.00131 0.00041 -0.00090 2.64604 D10 3.14102 0.00000 0.00001 -0.00004 -0.00004 3.14099 D11 -1.06373 -0.00008 -0.00073 -0.00002 -0.00076 -1.06449 D12 1.06267 0.00008 0.00072 -0.00003 0.00069 1.06336 D13 2.07783 -0.00009 -0.00073 -0.00003 -0.00076 2.07708 D14 -2.07903 0.00009 0.00086 -0.00017 0.00069 -2.07833 D15 -0.00063 0.00000 0.00006 -0.00010 -0.00003 -0.00066 D16 0.52075 -0.00049 -0.00322 0.00125 -0.00198 0.51877 D17 2.64708 -0.00031 -0.00163 0.00110 -0.00052 2.64655 D18 -1.55771 -0.00040 -0.00243 0.00118 -0.00125 -1.55897 D19 -2.64826 0.00031 0.00176 -0.00129 0.00046 -2.64780 D20 -0.52194 0.00049 0.00335 -0.00144 0.00192 -0.52002 D21 1.55646 0.00040 0.00255 -0.00136 0.00119 1.55765 D22 -1.06373 -0.00009 -0.00073 -0.00002 -0.00076 -1.06449 D23 1.06259 0.00009 0.00086 -0.00016 0.00070 1.06329 D24 3.14099 0.00000 0.00006 -0.00009 -0.00003 3.14096 Item Value Threshold Converged? Maximum Force 0.003611 0.002500 NO RMS Force 0.000920 0.001667 YES Maximum Displacement 0.026280 0.010000 NO RMS Displacement 0.005892 0.006667 YES Predicted change in Energy=-5.747806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.954041 1.954929 0.000027 2 6 0 -5.964267 1.896884 0.000186 3 8 0 -7.136069 1.812013 0.000290 4 6 0 -4.012481 -0.055301 -0.000001 5 8 0 -4.098042 -1.227043 -0.000025 6 6 0 -3.978768 1.931268 2.057558 7 8 0 -4.032152 1.875545 3.227515 8 6 0 -3.979075 1.931295 -2.057502 9 8 0 -4.032609 1.875577 -3.227452 10 15 0 -1.439648 1.866313 -0.000095 11 15 0 -4.042725 4.469297 -0.000005 12 17 0 -0.487298 -0.161466 0.001097 13 17 0 -0.324981 2.777839 -1.713801 14 17 0 -0.324871 2.779868 1.712462 15 17 0 -3.131125 5.584103 1.713559 16 17 0 -3.129199 5.583984 -1.712629 17 17 0 -6.070557 5.421536 -0.001184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011064 0.000000 3 O 3.185236 1.174872 0.000000 4 C 2.011079 2.760525 3.639185 0.000000 5 O 3.185229 3.638917 4.297147 1.174862 0.000000 6 C 2.057816 2.859400 3.770295 2.860270 3.771313 7 O 3.229410 3.761539 4.478094 3.761039 4.477434 8 C 2.057817 2.859414 3.770324 2.860243 3.771269 9 O 3.229410 3.761570 4.478150 3.761002 4.477368 10 P 2.515954 4.524722 5.696680 3.211241 4.078715 11 P 2.515931 3.210861 4.077981 4.524698 5.696609 12 Cl 4.061703 5.850982 6.935472 3.526781 3.764695 13 Cl 4.096885 5.959478 7.089559 4.955951 5.762995 14 Cl 4.096807 5.959390 7.089478 4.956731 5.764093 15 Cl 4.096863 4.955595 5.762251 5.959526 7.089641 16 Cl 4.096779 4.956415 5.763408 5.959431 7.089554 17 Cl 4.061651 3.526255 3.763506 5.850763 6.935015 6 7 8 9 10 6 C 0.000000 7 O 1.172499 0.000000 8 C 4.115060 5.285578 0.000000 9 O 5.285578 6.454968 1.172499 0.000000 10 P 3.268836 4.139883 3.268920 4.139972 0.000000 11 P 3.267912 4.140598 3.267843 4.140519 3.681240 12 Cl 4.560584 5.208183 4.561797 5.209828 2.240282 13 Cl 5.318834 6.242905 3.766587 4.105085 2.238337 14 Cl 3.766985 4.105742 5.318450 6.242420 2.238339 15 Cl 3.765639 4.105767 5.318169 6.243351 4.429409 16 Cl 5.317746 6.242826 3.766081 4.106474 4.428141 17 Cl 4.560260 5.210916 4.559005 5.209210 5.838230 11 12 13 14 15 11 P 0.000000 12 Cl 5.838238 0.000000 13 Cl 4.429419 3.406867 0.000000 14 Cl 4.428222 3.406846 3.426264 0.000000 15 Cl 2.238328 6.552397 5.243697 3.967215 0.000000 16 Cl 2.238334 6.551847 3.967126 5.240093 3.426189 17 Cl 2.240282 7.895739 6.552392 6.551938 3.406909 16 17 16 Cl 0.000000 17 Cl 3.406908 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 -0.000033 1.046364 -0.000047 2 6 0 -1.380531 2.508760 -0.000207 3 8 0 -2.149167 3.397311 -0.000310 4 6 0 1.379993 2.509226 -0.000019 5 8 0 2.147980 3.398326 0.000004 6 6 0 -0.000789 1.080580 -2.057579 7 8 0 0.000859 1.157730 -3.227536 8 6 0 -0.001026 1.080778 2.057481 9 8 0 0.000514 1.158030 3.227432 10 15 0 1.840685 -0.668797 0.000075 11 15 0 -1.840555 -0.668976 -0.000015 12 17 0 3.947905 0.091787 -0.001118 13 17 0 1.984424 -2.101522 1.713781 14 17 0 1.983067 -2.103035 -1.712482 15 17 0 -1.984148 -2.101871 -1.713579 16 17 0 -1.982702 -2.103149 1.712609 17 17 0 -3.947834 0.091442 0.001163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307293 0.1749333 0.1491375 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.2128712317 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= 12237. 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) = -623.576434984 A.U. after 11 cycles Convg = 0.9797D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12237. 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 0.000422235 0.000864799 -0.000000276 2 6 0.001270203 -0.000164262 0.000000510 3 8 -0.001266883 -0.000000094 0.000000094 4 6 -0.000155912 0.001302842 -0.000000081 5 8 0.000011348 -0.001292198 -0.000000078 6 6 -0.000319368 -0.000689945 -0.001179132 7 8 0.000168923 0.000323330 0.001210083 8 6 -0.000318331 -0.000689271 0.001179263 9 8 0.000168107 0.000323415 -0.001210066 10 15 -0.000067169 0.000278927 -0.000000932 11 15 0.000305482 -0.000050451 0.000000320 12 17 0.000120654 0.000003760 -0.000000164 13 17 -0.000012903 -0.000155851 0.000092017 14 17 -0.000013029 -0.000155022 -0.000091308 15 17 -0.000160527 -0.000012031 -0.000086931 16 17 -0.000160731 -0.000012121 0.000086949 17 17 0.000007899 0.000124173 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302842 RMS 0.000542937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001287939 RMS 0.000337517 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.62D-05 DEPred=-5.75D-05 R= 8.04D-01 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.4000D+00 1.0592D-01 Trust test= 8.04D-01 RLast= 3.53D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.04863 0.04965 0.05072 Eigenvalues --- 0.05316 0.05316 0.06368 0.08537 0.09704 Eigenvalues --- 0.09713 0.10478 0.12628 0.13960 0.14137 Eigenvalues --- 0.14892 0.15118 0.15352 0.15471 0.15511 Eigenvalues --- 0.15627 0.16828 0.22562 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25152 0.25236 0.25993 Eigenvalues --- 0.27930 0.29905 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61933 0.61962 1.08671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.17491147D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66921 0.17253 0.07300 0.08525 Iteration 1 RMS(Cart)= 0.00365474 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80036 0.00000 -0.00130 0.00095 -0.00035 3.80001 R2 3.80039 -0.00001 -0.00131 0.00093 -0.00039 3.80000 R3 3.88871 0.00004 -0.00002 -0.00002 -0.00004 3.88867 R4 3.88871 0.00004 -0.00002 -0.00002 -0.00004 3.88867 R5 4.75446 0.00002 0.00475 -0.00334 0.00142 4.75588 R6 4.75442 0.00005 0.00481 -0.00328 0.00153 4.75595 R7 2.22019 0.00126 0.00007 0.00104 0.00111 2.22130 R8 2.22017 0.00129 0.00008 0.00106 0.00113 2.22130 R9 2.21570 0.00118 -0.00008 0.00113 0.00105 2.21676 R10 2.21570 0.00118 -0.00008 0.00113 0.00105 2.21676 R11 4.23352 0.00005 -0.00053 0.00021 -0.00032 4.23320 R12 4.22984 -0.00014 0.00052 -0.00106 -0.00054 4.22930 R13 4.22985 -0.00014 0.00052 -0.00106 -0.00054 4.22931 R14 4.22983 -0.00014 0.00052 -0.00105 -0.00053 4.22929 R15 4.22984 -0.00014 0.00052 -0.00105 -0.00053 4.22930 R16 4.23352 0.00005 -0.00053 0.00021 -0.00033 4.23319 A1 1.51287 -0.00033 0.00072 -0.00161 -0.00089 1.51198 A2 1.55837 -0.00002 0.00060 -0.00004 0.00056 1.55894 A3 1.55838 -0.00002 0.00059 -0.00003 0.00057 1.55895 A4 1.56441 0.00009 -0.00030 0.00063 0.00033 1.56474 A5 1.55897 -0.00012 0.00042 -0.00039 0.00003 1.55900 A6 1.55895 -0.00012 0.00042 -0.00039 0.00003 1.55898 A7 1.56463 -0.00002 -0.00041 0.00044 0.00003 1.56466 A8 1.58245 0.00001 -0.00057 -0.00001 -0.00057 1.58188 A9 1.58188 0.00011 -0.00038 0.00038 0.00000 1.58188 A10 1.58250 0.00001 -0.00057 0.00000 -0.00057 1.58193 A11 1.58183 0.00011 -0.00038 0.00037 -0.00001 1.58183 A12 1.64128 0.00026 -0.00001 0.00054 0.00053 1.64181 A13 2.04510 0.00019 -0.00045 0.00072 0.00027 2.04537 A14 2.07530 0.00011 -0.00028 0.00077 0.00049 2.07579 A15 2.07524 0.00011 -0.00026 0.00075 0.00049 2.07572 A16 1.72877 -0.00022 0.00039 -0.00149 -0.00110 1.72766 A17 1.72875 -0.00022 0.00039 -0.00149 -0.00110 1.72765 A18 1.74320 -0.00007 0.00047 0.00010 0.00056 1.74376 A19 2.07531 0.00011 -0.00026 0.00077 0.00051 2.07581 A20 2.07523 0.00011 -0.00027 0.00077 0.00050 2.07574 A21 2.04507 0.00020 -0.00045 0.00070 0.00025 2.04533 A22 1.74315 -0.00006 0.00048 0.00013 0.00062 1.74377 A23 1.72880 -0.00023 0.00038 -0.00152 -0.00114 1.72766 A24 1.72880 -0.00023 0.00038 -0.00152 -0.00114 1.72765 A25 3.18503 -0.00020 -0.00135 0.00026 -0.00108 3.18394 A26 3.18542 -0.00023 -0.00175 0.00123 -0.00052 3.18490 A27 3.17325 -0.00044 -0.00309 -0.00070 -0.00378 3.16946 A28 3.17323 -0.00044 -0.00308 -0.00068 -0.00376 3.16947 A29 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A30 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A31 3.19129 -0.00065 -0.00598 -0.00370 -0.00968 3.18160 A32 3.09189 0.00065 0.00598 0.00370 0.00968 3.10157 D1 -0.00064 0.00000 0.00001 -0.00006 -0.00005 -0.00068 D2 2.07707 -0.00006 -0.00008 -0.00088 -0.00096 2.07611 D3 -2.07827 0.00006 0.00010 0.00077 0.00087 -2.07740 D4 1.55826 -0.00012 0.00043 -0.00044 -0.00001 1.55825 D5 -2.64722 -0.00017 0.00034 -0.00126 -0.00092 -2.64814 D6 -0.51937 -0.00006 0.00052 0.00039 0.00090 -0.51847 D7 -1.55951 0.00012 -0.00040 0.00032 -0.00008 -1.55960 D8 0.51820 0.00006 -0.00050 -0.00050 -0.00100 0.51720 D9 2.64604 0.00017 -0.00032 0.00115 0.00083 2.64687 D10 3.14099 0.00000 0.00001 -0.00006 -0.00004 3.14094 D11 -1.06449 -0.00006 -0.00008 -0.00088 -0.00096 -1.06545 D12 1.06336 0.00006 0.00010 0.00077 0.00087 1.06422 D13 2.07708 -0.00006 -0.00006 -0.00094 -0.00100 2.07608 D14 -2.07833 0.00006 0.00014 0.00080 0.00094 -2.07739 D15 -0.00066 0.00000 0.00004 -0.00007 -0.00003 -0.00070 D16 0.51877 -0.00004 -0.00066 -0.00090 -0.00157 0.51721 D17 2.64655 0.00008 -0.00046 0.00083 0.00038 2.64693 D18 -1.55897 0.00002 -0.00056 -0.00004 -0.00060 -1.55956 D19 -2.64780 -0.00008 0.00053 -0.00096 -0.00043 -2.64823 D20 -0.52002 0.00004 0.00074 0.00078 0.00151 -0.51851 D21 1.55765 -0.00002 0.00063 -0.00010 0.00054 1.55819 D22 -1.06449 -0.00006 -0.00007 -0.00093 -0.00100 -1.06548 D23 1.06329 0.00006 0.00014 0.00081 0.00095 1.06424 D24 3.14096 0.00000 0.00004 -0.00006 -0.00003 3.14093 Item Value Threshold Converged? Maximum Force 0.001288 0.002500 YES RMS Force 0.000338 0.001667 YES Maximum Displacement 0.014243 0.010000 NO RMS Displacement 0.003658 0.006667 YES Predicted change in Energy=-1.210992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.954765 1.954203 0.000026 2 6 0 -5.964773 1.895017 0.000194 3 8 0 -7.137206 1.810705 0.000301 4 6 0 -4.013842 -0.055804 -0.000016 5 8 0 -4.099207 -1.228162 -0.000048 6 6 0 -3.978315 1.930571 2.057550 7 8 0 -4.026099 1.883037 3.228669 8 6 0 -3.978632 1.930626 -2.057495 9 8 0 -4.026601 1.883114 -3.228608 10 15 0 -1.439649 1.864840 -0.000100 11 15 0 -4.044085 4.469357 0.000005 12 17 0 -0.487402 -0.162801 0.001169 13 17 0 -0.323975 2.774005 -1.714031 14 17 0 -0.323859 2.776176 1.712607 15 17 0 -3.134877 5.585160 1.713823 16 17 0 -3.132868 5.585053 -1.712823 17 17 0 -6.071751 5.421546 -0.001224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.010879 0.000000 3 O 3.185674 1.175460 0.000000 4 C 2.010875 2.758956 3.638579 0.000000 5 O 3.185641 3.637937 4.296993 1.175462 0.000000 6 C 2.057795 2.860069 3.771636 2.860162 3.771727 7 O 3.230215 3.765853 4.484036 3.766121 4.484365 8 C 2.057795 2.860089 3.771670 2.860134 3.771680 9 O 3.230215 3.765875 4.484078 3.766081 4.484296 10 P 2.516703 4.525224 5.697814 3.211750 4.079205 11 P 2.516739 3.211894 4.078704 4.525262 5.697786 12 Cl 4.062550 5.851171 6.936470 3.528062 3.765651 13 Cl 4.097890 5.960687 7.091333 4.955884 5.762591 14 Cl 4.097811 5.960596 7.091250 4.956729 5.763781 15 Cl 4.097946 4.956005 5.762057 5.960729 7.091449 16 Cl 4.097858 4.956861 5.763264 5.960628 7.091354 17 Cl 4.062523 3.528151 3.764754 5.851184 6.936105 6 7 8 9 10 6 C 0.000000 7 O 1.173057 0.000000 8 C 4.115046 5.286592 0.000000 9 O 5.286592 6.457277 1.173057 0.000000 10 P 3.268496 4.137028 3.268584 4.137139 0.000000 11 P 3.268524 4.136864 3.268447 4.136774 3.683286 12 Cl 4.560414 5.208127 4.561713 5.209909 2.240113 13 Cl 5.318872 6.239378 3.766401 4.098423 2.238051 14 Cl 3.766839 4.099113 5.318458 6.238867 2.238054 15 Cl 3.766371 4.098139 5.318870 6.239226 4.433069 16 Cl 5.318433 6.238680 3.766822 4.098867 4.431748 17 Cl 4.561571 5.209409 4.560254 5.207605 5.840079 11 12 13 14 15 11 P 0.000000 12 Cl 5.840110 0.000000 13 Cl 4.432985 3.404915 0.000000 14 Cl 4.431699 3.404901 3.426639 0.000000 15 Cl 2.238046 6.556017 5.249185 3.973942 0.000000 16 Cl 2.238052 6.555462 3.973899 5.245369 3.426647 17 Cl 2.240110 7.897460 6.555922 6.555414 3.404905 16 17 16 Cl 0.000000 17 Cl 3.404899 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000026 1.046835 -0.000046 2 6 0 -1.379450 2.509942 -0.000214 3 8 0 -2.148889 3.398576 -0.000321 4 6 0 1.379506 2.509933 -0.000004 5 8 0 2.148104 3.399297 0.000029 6 6 0 0.000084 1.080198 -2.057570 7 8 0 -0.000096 1.147598 -3.228689 8 6 0 -0.000180 1.080383 2.057476 9 8 0 -0.000504 1.147899 3.228588 10 15 0 1.841713 -0.668385 0.000080 11 15 0 -1.841572 -0.668534 -0.000025 12 17 0 3.948794 0.092086 -0.001189 13 17 0 1.987774 -2.100159 1.714011 14 17 0 1.986321 -2.101776 -1.712627 15 17 0 -1.987621 -2.100437 -1.713843 16 17 0 -1.986125 -2.101781 1.712804 17 17 0 -3.948666 0.091890 0.001204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308141 0.1747604 0.1490769 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0634615491 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= 12237. 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. SCF Done: E(RB3LYP) = -623.576448519 A.U. after 10 cycles Convg = 0.9064D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12237. 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 0.000091468 0.000033438 0.000000307 2 6 0.000133220 -0.000030763 0.000000125 3 8 -0.000141018 0.000008153 0.000000134 4 6 -0.000114360 0.000130711 -0.000000156 5 8 0.000054865 -0.000142989 -0.000000055 6 6 -0.000010289 0.000009022 -0.000088234 7 8 0.000025796 0.000014956 0.000091101 8 6 -0.000011351 0.000009726 0.000088309 9 8 0.000026155 0.000014975 -0.000091210 10 15 -0.000085259 0.000222229 -0.000000951 11 15 0.000208697 -0.000091298 0.000000341 12 17 0.000063659 -0.000077163 0.000000046 13 17 -0.000019362 -0.000063431 0.000055543 14 17 -0.000019549 -0.000062892 -0.000055092 15 17 -0.000062150 -0.000021466 -0.000057136 16 17 -0.000062026 -0.000021585 0.000057137 17 17 -0.000078496 0.000068377 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222229 RMS 0.000076128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000144628 RMS 0.000051471 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.35D-05 DEPred=-1.21D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.4000D+00 4.7775D-02 Trust test= 1.12D+00 RLast= 1.59D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02759 0.04751 0.04888 0.04959 Eigenvalues --- 0.05316 0.05317 0.06386 0.08038 0.09628 Eigenvalues --- 0.09709 0.10481 0.12921 0.13958 0.14142 Eigenvalues --- 0.14895 0.15191 0.15338 0.15471 0.15518 Eigenvalues --- 0.15662 0.16684 0.22280 0.24794 0.25000 Eigenvalues --- 0.25000 0.25000 0.25006 0.25258 0.25282 Eigenvalues --- 0.27926 0.29677 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61935 0.61953 1.08095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.59061215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17257 -0.12171 -0.02940 -0.02083 -0.00064 Iteration 1 RMS(Cart)= 0.00126017 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80001 0.00001 0.00008 0.00009 0.00017 3.80018 R2 3.80000 0.00001 0.00008 0.00012 0.00020 3.80020 R3 3.88867 0.00000 -0.00001 0.00000 -0.00001 3.88866 R4 3.88867 0.00000 -0.00001 0.00000 -0.00001 3.88866 R5 4.75588 -0.00006 -0.00023 -0.00071 -0.00094 4.75494 R6 4.75595 -0.00007 -0.00022 -0.00075 -0.00097 4.75498 R7 2.22130 0.00014 0.00024 -0.00008 0.00017 2.22146 R8 2.22130 0.00014 0.00024 -0.00008 0.00017 2.22147 R9 2.21676 0.00009 0.00025 -0.00015 0.00010 2.21686 R10 2.21676 0.00009 0.00025 -0.00015 0.00010 2.21686 R11 4.23320 0.00010 0.00001 0.00041 0.00041 4.23361 R12 4.22930 -0.00008 -0.00014 -0.00024 -0.00039 4.22891 R13 4.22931 -0.00008 -0.00014 -0.00024 -0.00039 4.22892 R14 4.22929 -0.00008 -0.00014 -0.00025 -0.00040 4.22890 R15 4.22930 -0.00008 -0.00014 -0.00025 -0.00040 4.22891 R16 4.23319 0.00010 0.00000 0.00042 0.00042 4.23362 A1 1.51198 -0.00006 -0.00022 -0.00003 -0.00025 1.51173 A2 1.55894 0.00002 0.00004 0.00034 0.00038 1.55931 A3 1.55895 0.00002 0.00004 0.00034 0.00038 1.55933 A4 1.56474 -0.00001 0.00010 -0.00007 0.00002 1.56476 A5 1.55900 0.00003 0.00001 0.00030 0.00031 1.55931 A6 1.55898 0.00003 0.00001 0.00030 0.00031 1.55929 A7 1.56466 0.00003 0.00007 0.00008 0.00015 1.56482 A8 1.58188 -0.00002 -0.00004 -0.00032 -0.00036 1.58151 A9 1.58188 -0.00003 -0.00001 -0.00027 -0.00029 1.58159 A10 1.58193 -0.00002 -0.00004 -0.00032 -0.00036 1.58157 A11 1.58183 -0.00003 -0.00001 -0.00028 -0.00029 1.58153 A12 1.64181 0.00004 0.00005 0.00002 0.00007 1.64188 A13 2.04537 0.00003 0.00010 -0.00009 0.00001 2.04538 A14 2.07579 0.00004 0.00012 0.00026 0.00039 2.07618 A15 2.07572 0.00004 0.00012 0.00025 0.00038 2.07610 A16 1.72766 -0.00006 -0.00025 -0.00035 -0.00060 1.72706 A17 1.72765 -0.00006 -0.00025 -0.00035 -0.00060 1.72705 A18 1.74376 -0.00003 0.00006 0.00014 0.00019 1.74396 A19 2.07581 0.00004 0.00012 0.00022 0.00035 2.07616 A20 2.07574 0.00004 0.00012 0.00022 0.00034 2.07608 A21 2.04533 0.00004 0.00010 -0.00001 0.00009 2.04541 A22 1.74377 -0.00003 0.00006 0.00011 0.00017 1.74394 A23 1.72766 -0.00006 -0.00026 -0.00034 -0.00060 1.72707 A24 1.72765 -0.00006 -0.00026 -0.00034 -0.00060 1.72706 A25 3.18394 -0.00004 -0.00006 0.00134 0.00128 3.18523 A26 3.18490 -0.00014 0.00004 -0.00286 -0.00281 3.18208 A27 3.16946 -0.00006 -0.00050 -0.00016 -0.00066 3.16880 A28 3.16947 -0.00006 -0.00050 -0.00021 -0.00070 3.16876 A29 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A30 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A31 3.18160 -0.00003 -0.00055 -0.00044 -0.00099 3.18061 A32 3.10157 0.00003 0.00055 0.00044 0.00099 3.10256 D1 -0.00068 0.00000 -0.00001 -0.00006 -0.00007 -0.00076 D2 2.07611 -0.00002 -0.00018 -0.00042 -0.00060 2.07551 D3 -2.07740 0.00002 0.00016 0.00030 0.00046 -2.07694 D4 1.55825 0.00003 0.00000 0.00024 0.00024 1.55849 D5 -2.64814 0.00001 -0.00016 -0.00012 -0.00028 -2.64842 D6 -0.51847 0.00005 0.00017 0.00060 0.00077 -0.51769 D7 -1.55960 -0.00003 -0.00002 -0.00036 -0.00039 -1.55998 D8 0.51720 -0.00005 -0.00019 -0.00072 -0.00091 0.51629 D9 2.64687 -0.00001 0.00014 0.00000 0.00014 2.64702 D10 3.14094 0.00000 -0.00001 -0.00006 -0.00007 3.14087 D11 -1.06545 -0.00002 -0.00018 -0.00042 -0.00059 -1.06604 D12 1.06422 0.00002 0.00016 0.00031 0.00046 1.06469 D13 2.07608 -0.00002 -0.00018 -0.00037 -0.00055 2.07552 D14 -2.07739 0.00002 0.00016 0.00024 0.00040 -2.07699 D15 -0.00070 0.00000 -0.00001 -0.00007 -0.00008 -0.00078 D16 0.51721 -0.00004 -0.00022 -0.00071 -0.00093 0.51628 D17 2.64693 -0.00001 0.00012 -0.00010 0.00002 2.64695 D18 -1.55956 -0.00002 -0.00005 -0.00041 -0.00046 -1.56002 D19 -2.64823 0.00001 -0.00014 -0.00003 -0.00017 -2.64840 D20 -0.51851 0.00004 0.00021 0.00058 0.00078 -0.51772 D21 1.55819 0.00002 0.00003 0.00027 0.00030 1.55849 D22 -1.06548 -0.00002 -0.00018 -0.00037 -0.00055 -1.06603 D23 1.06424 0.00002 0.00016 0.00024 0.00040 1.06464 D24 3.14093 0.00000 -0.00001 -0.00007 -0.00008 3.14085 Item Value Threshold Converged? Maximum Force 0.000145 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.003804 0.010000 YES RMS Displacement 0.001260 0.006667 YES Predicted change in Energy=-7.230935D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0109 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0109 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0578 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0578 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5167 -DE/DX = -0.0001 ! ! R6 R(1,11) 2.5167 -DE/DX = -0.0001 ! ! R7 R(2,3) 1.1755 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.1755 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.1731 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.1731 -DE/DX = 0.0001 ! ! R11 R(10,12) 2.2401 -DE/DX = 0.0001 ! ! R12 R(10,13) 2.2381 -DE/DX = -0.0001 ! ! R13 R(10,14) 2.2381 -DE/DX = -0.0001 ! ! R14 R(11,15) 2.238 -DE/DX = -0.0001 ! ! R15 R(11,16) 2.2381 -DE/DX = -0.0001 ! ! R16 R(11,17) 2.2401 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 86.6299 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 89.3204 -DE/DX = 0.0 ! ! A3 A(2,1,8) 89.3212 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.6527 -DE/DX = 0.0 ! ! A5 A(4,1,6) 89.3242 -DE/DX = 0.0 ! ! A6 A(4,1,8) 89.3231 -DE/DX = 0.0 ! ! A7 A(4,1,10) 89.6486 -DE/DX = 0.0 ! ! A8 A(6,1,10) 90.6348 -DE/DX = 0.0 ! ! A9 A(6,1,11) 90.6348 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.638 -DE/DX = 0.0 ! ! A11 A(8,1,11) 90.632 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.0688 -DE/DX = 0.0 ! ! A13 A(1,10,12) 117.1912 -DE/DX = 0.0 ! ! A14 A(1,10,13) 118.934 -DE/DX = 0.0 ! ! A15 A(1,10,14) 118.9301 -DE/DX = 0.0 ! ! A16 A(12,10,13) 98.9879 -DE/DX = -0.0001 ! ! A17 A(12,10,14) 98.9872 -DE/DX = -0.0001 ! ! A18 A(13,10,14) 99.9102 -DE/DX = 0.0 ! ! A19 A(1,11,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(1,11,16) 118.9309 -DE/DX = 0.0 ! ! A21 A(1,11,17) 117.1886 -DE/DX = 0.0 ! ! A22 A(15,11,16) 99.9107 -DE/DX = 0.0 ! ! A23 A(15,11,17) 98.9877 -DE/DX = -0.0001 ! ! A24 A(16,11,17) 98.9873 -DE/DX = -0.0001 ! ! A25 L(1,2,3,11,-1) 182.4266 -DE/DX = 0.0 ! ! A26 L(1,4,5,10,-1) 182.4811 -DE/DX = -0.0001 ! ! A27 L(1,6,7,10,-1) 181.597 -DE/DX = -0.0001 ! ! A28 L(1,8,9,10,-1) 181.5971 -DE/DX = -0.0001 ! ! A29 L(1,2,3,11,-2) 180.0006 -DE/DX = 0.0 ! ! A30 L(1,4,5,10,-2) 180.0007 -DE/DX = 0.0 ! ! A31 L(1,6,7,10,-2) 182.2925 -DE/DX = 0.0 ! ! A32 L(1,8,9,10,-2) 177.7068 -DE/DX = 0.0 ! ! D1 D(4,1,10,12) -0.0391 -DE/DX = 0.0 ! ! D2 D(4,1,10,13) 118.9525 -DE/DX = 0.0 ! ! D3 D(4,1,10,14) -119.0263 -DE/DX = 0.0 ! ! D4 D(6,1,10,12) 89.2811 -DE/DX = 0.0 ! ! D5 D(6,1,10,13) -151.7272 -DE/DX = 0.0 ! ! D6 D(6,1,10,14) -29.706 -DE/DX = 0.0 ! ! D7 D(8,1,10,12) -89.3583 -DE/DX = 0.0 ! ! D8 D(8,1,10,13) 29.6334 -DE/DX = 0.0 ! ! D9 D(8,1,10,14) 151.6546 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 179.9627 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -61.0457 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 60.9756 -DE/DX = 0.0 ! ! D13 D(2,1,11,15) 118.9503 -DE/DX = 0.0 ! ! D14 D(2,1,11,16) -119.0255 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) -0.0399 -DE/DX = 0.0 ! ! D16 D(6,1,11,15) 29.6338 -DE/DX = 0.0 ! ! D17 D(6,1,11,16) 151.658 -DE/DX = 0.0 ! ! D18 D(6,1,11,17) -89.3564 -DE/DX = 0.0 ! ! D19 D(8,1,11,15) -151.7323 -DE/DX = 0.0 ! ! D20 D(8,1,11,16) -29.7082 -DE/DX = 0.0 ! ! D21 D(8,1,11,17) 89.2774 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) -61.0478 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) 60.9764 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 179.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -3.954765 1.954203 0.000026 2 6 0 -5.964773 1.895017 0.000194 3 8 0 -7.137206 1.810705 0.000301 4 6 0 -4.013842 -0.055804 -0.000016 5 8 0 -4.099207 -1.228162 -0.000048 6 6 0 -3.978315 1.930571 2.057550 7 8 0 -4.026099 1.883037 3.228669 8 6 0 -3.978632 1.930626 -2.057495 9 8 0 -4.026601 1.883114 -3.228608 10 15 0 -1.439649 1.864840 -0.000100 11 15 0 -4.044085 4.469357 0.000005 12 17 0 -0.487402 -0.162801 0.001169 13 17 0 -0.323975 2.774005 -1.714031 14 17 0 -0.323859 2.776176 1.712607 15 17 0 -3.134877 5.585160 1.713823 16 17 0 -3.132868 5.585053 -1.712823 17 17 0 -6.071751 5.421546 -0.001224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.010879 0.000000 3 O 3.185674 1.175460 0.000000 4 C 2.010875 2.758956 3.638579 0.000000 5 O 3.185641 3.637937 4.296993 1.175462 0.000000 6 C 2.057795 2.860069 3.771636 2.860162 3.771727 7 O 3.230215 3.765853 4.484036 3.766121 4.484365 8 C 2.057795 2.860089 3.771670 2.860134 3.771680 9 O 3.230215 3.765875 4.484078 3.766081 4.484296 10 P 2.516703 4.525224 5.697814 3.211750 4.079205 11 P 2.516739 3.211894 4.078704 4.525262 5.697786 12 Cl 4.062550 5.851171 6.936470 3.528062 3.765651 13 Cl 4.097890 5.960687 7.091333 4.955884 5.762591 14 Cl 4.097811 5.960596 7.091250 4.956729 5.763781 15 Cl 4.097946 4.956005 5.762057 5.960729 7.091449 16 Cl 4.097858 4.956861 5.763264 5.960628 7.091354 17 Cl 4.062523 3.528151 3.764754 5.851184 6.936105 6 7 8 9 10 6 C 0.000000 7 O 1.173057 0.000000 8 C 4.115046 5.286592 0.000000 9 O 5.286592 6.457277 1.173057 0.000000 10 P 3.268496 4.137028 3.268584 4.137139 0.000000 11 P 3.268524 4.136864 3.268447 4.136774 3.683286 12 Cl 4.560414 5.208127 4.561713 5.209909 2.240113 13 Cl 5.318872 6.239378 3.766401 4.098423 2.238051 14 Cl 3.766839 4.099113 5.318458 6.238867 2.238054 15 Cl 3.766371 4.098139 5.318870 6.239226 4.433069 16 Cl 5.318433 6.238680 3.766822 4.098867 4.431748 17 Cl 4.561571 5.209409 4.560254 5.207605 5.840079 11 12 13 14 15 11 P 0.000000 12 Cl 5.840110 0.000000 13 Cl 4.432985 3.404915 0.000000 14 Cl 4.431699 3.404901 3.426639 0.000000 15 Cl 2.238046 6.556017 5.249185 3.973942 0.000000 16 Cl 2.238052 6.555462 3.973899 5.245369 3.426647 17 Cl 2.240110 7.897460 6.555922 6.555414 3.404905 16 17 16 Cl 0.000000 17 Cl 3.404899 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000026 1.046835 -0.000046 2 6 0 -1.379450 2.509942 -0.000214 3 8 0 -2.148889 3.398576 -0.000321 4 6 0 1.379506 2.509933 -0.000004 5 8 0 2.148104 3.399297 0.000029 6 6 0 0.000084 1.080198 -2.057570 7 8 0 -0.000096 1.147598 -3.228689 8 6 0 -0.000180 1.080383 2.057476 9 8 0 -0.000504 1.147899 3.228588 10 15 0 1.841713 -0.668385 0.000080 11 15 0 -1.841572 -0.668534 -0.000025 12 17 0 3.948794 0.092086 -0.001189 13 17 0 1.987774 -2.100159 1.714011 14 17 0 1.986321 -2.101776 -1.712627 15 17 0 -1.987621 -2.100437 -1.713843 16 17 0 -1.986125 -2.101781 1.712804 17 17 0 -3.948666 0.091890 0.001204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308141 0.1747604 0.1490769 ********************************************************************** 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 -- -19.28258 -19.28258 -19.27751 -19.27751 -10.37002 Alpha occ. eigenvalues -- -10.37001 -10.36912 -10.36911 -2.52833 -1.55604 Alpha occ. eigenvalues -- -1.55560 -1.55324 -1.19995 -1.19925 -1.19439 Alpha occ. eigenvalues -- -1.19376 -0.90571 -0.90399 -0.85145 -0.85122 Alpha occ. eigenvalues -- -0.85039 -0.84985 -0.67630 -0.66683 -0.62035 Alpha occ. eigenvalues -- -0.60264 -0.59865 -0.59645 -0.51886 -0.51139 Alpha occ. eigenvalues -- -0.50987 -0.50977 -0.50316 -0.50079 -0.49662 Alpha occ. eigenvalues -- -0.49389 -0.49175 -0.48893 -0.48676 -0.47130 Alpha occ. eigenvalues -- -0.47015 -0.46373 -0.46156 -0.44292 -0.43809 Alpha occ. eigenvalues -- -0.43805 -0.38127 -0.37834 -0.37534 -0.37451 Alpha occ. eigenvalues -- -0.36130 -0.36055 -0.35864 -0.35525 -0.35520 Alpha occ. eigenvalues -- -0.35355 -0.35238 -0.34908 -0.29469 -0.29397 Alpha occ. eigenvalues -- -0.29320 Alpha virt. eigenvalues -- -0.17357 -0.17327 -0.13768 -0.13191 -0.12897 Alpha virt. eigenvalues -- -0.12565 -0.09945 -0.09735 -0.06661 -0.06568 Alpha virt. eigenvalues -- -0.05931 -0.04707 -0.03287 -0.03207 -0.00737 Alpha virt. eigenvalues -- 0.00283 0.01517 0.01883 0.02795 0.05636 Alpha virt. eigenvalues -- 0.17586 0.20467 0.21375 0.21937 0.23995 Alpha virt. eigenvalues -- 0.24711 0.27201 0.28772 0.28881 0.30742 Alpha virt. eigenvalues -- 0.32276 0.33026 0.36561 0.36736 0.38926 Alpha virt. eigenvalues -- 0.42144 0.42706 0.45961 0.46394 0.46621 Alpha virt. eigenvalues -- 0.47821 0.50034 0.51958 0.52568 0.53133 Alpha virt. eigenvalues -- 0.57220 0.57563 0.57601 0.61855 0.62635 Alpha virt. eigenvalues -- 0.62693 0.63301 0.65092 0.65593 0.66107 Alpha virt. eigenvalues -- 0.66146 0.66886 0.67648 0.68941 0.69328 Alpha virt. eigenvalues -- 0.69955 0.70584 0.70890 0.71592 0.72910 Alpha virt. eigenvalues -- 0.76415 0.76727 0.77372 0.77693 0.78739 Alpha virt. eigenvalues -- 0.79194 0.79916 0.80412 0.80484 0.84030 Alpha virt. eigenvalues -- 0.84112 0.85653 0.89414 0.90600 0.91625 Alpha virt. eigenvalues -- 0.92095 1.19279 1.19888 1.23000 1.63143 Alpha virt. eigenvalues -- 1.75082 1.76697 1.77112 6.13876 6.18212 Alpha virt. eigenvalues -- 6.31872 6.34343 6.69556 7.80566 12.08989 Alpha virt. eigenvalues -- 15.72018 17.52803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.178907 -0.029962 0.006412 -0.029975 0.006406 -0.032130 2 C -0.029962 5.450245 0.586877 -0.018942 -0.000356 -0.011470 3 O 0.006412 0.586877 7.491929 -0.000358 0.000067 -0.000223 4 C -0.029975 -0.018942 -0.000358 5.450238 0.586871 -0.011470 5 O 0.006406 -0.000356 0.000067 0.586871 7.491949 -0.000222 6 C -0.032130 -0.011470 -0.000223 -0.011470 -0.000222 5.385175 7 O 0.008564 -0.000111 0.000043 -0.000111 0.000043 0.594142 8 C -0.032130 -0.011467 -0.000222 -0.011473 -0.000223 -0.009507 9 O 0.008564 -0.000111 0.000043 -0.000111 0.000043 0.000013 10 P -0.019510 -0.007354 0.000025 0.002708 -0.001323 0.010331 11 P -0.019447 0.002706 -0.001326 -0.007352 0.000025 0.010331 12 Cl -0.040361 0.000150 0.000000 -0.000370 -0.000050 -0.000525 13 Cl -0.042026 0.000126 0.000000 0.000172 0.000000 -0.000048 14 Cl -0.042032 0.000126 0.000000 0.000171 0.000000 -0.001103 15 Cl -0.042023 0.000172 0.000000 0.000126 0.000000 -0.001102 16 Cl -0.042029 0.000171 0.000000 0.000126 0.000000 -0.000048 17 Cl -0.040357 -0.000382 -0.000048 0.000150 0.000000 -0.000524 7 8 9 10 11 12 1 Mo 0.008564 -0.032130 0.008564 -0.019510 -0.019447 -0.040361 2 C -0.000111 -0.011467 -0.000111 -0.007354 0.002706 0.000150 3 O 0.000043 -0.000222 0.000043 0.000025 -0.001326 0.000000 4 C -0.000111 -0.011473 -0.000111 0.002708 -0.007352 -0.000370 5 O 0.000043 -0.000223 0.000043 -0.001323 0.000025 -0.000050 6 C 0.594142 -0.009507 0.000013 0.010331 0.010331 -0.000525 7 O 7.482148 0.000013 0.000000 -0.001094 -0.001095 0.000011 8 C 0.000013 5.385174 0.594143 0.010334 0.010329 -0.000524 9 O 0.000000 0.594143 7.482148 -0.001094 -0.001095 0.000011 10 P -0.001094 0.010334 -0.001094 4.224842 0.000134 0.156645 11 P -0.001095 0.010329 -0.001095 0.000134 4.224778 0.000037 12 Cl 0.000011 -0.000524 0.000011 0.156645 0.000037 7.074733 13 Cl 0.000000 -0.001102 0.000134 0.157243 -0.001224 -0.034640 14 Cl 0.000134 -0.000048 0.000000 0.157231 -0.001226 -0.034640 15 Cl 0.000134 -0.000048 0.000000 -0.001224 0.157248 0.000000 16 Cl 0.000000 -0.001102 0.000134 -0.001226 0.157236 0.000000 17 Cl 0.000011 -0.000526 0.000011 0.000037 0.156632 0.000000 13 14 15 16 17 1 Mo -0.042026 -0.042032 -0.042023 -0.042029 -0.040357 2 C 0.000126 0.000126 0.000172 0.000171 -0.000382 3 O 0.000000 0.000000 0.000000 0.000000 -0.000048 4 C 0.000172 0.000171 0.000126 0.000126 0.000150 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000048 -0.001103 -0.001102 -0.000048 -0.000524 7 O 0.000000 0.000134 0.000134 0.000000 0.000011 8 C -0.001102 -0.000048 -0.000048 -0.001102 -0.000526 9 O 0.000134 0.000000 0.000000 0.000134 0.000011 10 P 0.157243 0.157231 -0.001224 -0.001226 0.000037 11 P -0.001224 -0.001226 0.157248 0.157236 0.156632 12 Cl -0.034640 -0.034640 0.000000 0.000000 0.000000 13 Cl 7.072100 -0.032624 0.000017 0.000023 0.000000 14 Cl -0.032624 7.072136 0.000023 0.000017 0.000000 15 Cl 0.000017 0.000023 7.072081 -0.032625 -0.034641 16 Cl 0.000023 0.000017 -0.032625 7.072119 -0.034640 17 Cl 0.000000 0.000000 -0.034641 -0.034640 7.074762 Mulliken atomic charges: 1 1 Mo 0.203130 2 C 0.039583 3 O -0.083217 4 C 0.039600 5 O -0.083229 6 C 0.068379 7 O -0.082831 8 C 0.068379 9 O -0.082832 10 P 0.313296 11 P 0.313309 12 Cl -0.120476 13 Cl -0.118149 14 Cl -0.118166 15 Cl -0.118138 16 Cl -0.118156 17 Cl -0.120484 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.203130 2 C 0.039583 3 O -0.083217 4 C 0.039600 5 O -0.083229 6 C 0.068379 7 O -0.082831 8 C 0.068379 9 O -0.082832 10 P 0.313296 11 P 0.313309 12 Cl -0.120476 13 Cl -0.118149 14 Cl -0.118166 15 Cl -0.118138 16 Cl -0.118156 17 Cl -0.120484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4668.3998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 1.3236 Z= -0.0001 Tot= 1.3236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0563 YY= -173.3336 ZZ= -173.1765 XY= 0.0018 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5342 YY= 1.1885 ZZ= 1.3457 XY= 0.0018 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0106 YYY= 2.8702 ZZZ= -0.0007 XYY= -0.0052 XXY= -0.4346 XXZ= -0.0001 XZZ= 0.0037 YZZ= 5.7365 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4682.6537 YYYY= -3110.7287 ZZZZ= -2109.8044 XXXY= 0.0344 XXXZ= -0.0117 YYYX= -0.0344 YYYZ= 0.0271 ZZZX= 0.0047 ZZZY= 0.0127 XXYY= -1345.3323 XXZZ= -1087.7405 YYZZ= -816.5927 XXYZ= 0.0107 YYXZ= -0.0023 ZZXY= 0.0090 N-N= 9.960634615491D+02 E-N=-3.395063498988D+03 KE= 5.115429228641D+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\\Cis optimisati on\\0,1\Mo,-3.9547648627,1.95420286,0.0000259297\C,-5.9647729083,1.895 0172065,0.0001939641\O,-7.1372057096,1.8107045795,0.0003011145\C,-4.01 38415702,-0.0558039695,-0.0000160871\O,-4.0992069665,-1.2281622926,-0. 0000483844\C,-3.9783145886,1.9305711188,2.0575501417\O,-4.0260993537,1 .8830373311,3.2286693026\C,-3.9786320025,1.9306261221,-2.0574953934\O, -4.0266010402,1.8831138146,-3.2286078495\P,-1.4396492391,1.8648403835, -0.0000995464\P,-4.0440854833,4.469356797,0.0000049045\Cl,-0.487402181 2,-0.1628008628,0.0011693777\Cl,-0.3239746517,2.7740051051,-1.71403069 \Cl,-0.323858918,2.7761757447,1.7126073455\Cl,-3.1348770943,5.58515967 24,1.713822837\Cl,-3.1328683215,5.5850527271,-1.7128234469\Cl,-6.07175 06143,5.421545678,-0.0012235196\\Version=EM64L-G09RevB.01\State=1-A\HF =-623.5764485\RMSD=9.064e-09\RMSF=7.613e-05\Dipole=-0.3679943,-0.36845 41,0.0000289\Quadrupole=-0.5016108,-0.4988552,1.000466,1.3838705,-0.00 04497,0.0004375\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 25 minutes 55.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 14:23:46 2011.