Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3599/Gau-3637.inp -scrdir=/var/condor/execute/dir_3599/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3638. 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 27-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk %NoSave ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- trans opt.2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.03591 0.00008 C 0.0006 0.02546 2.10889 C 0.00001 -2.07248 -0.00086 C -0.00058 0.02729 -2.10875 C 0.00001 2.14498 0.00098 O -0.0009 0.01821 -3.30089 O -0.00001 3.33704 0.00149 O 0.00086 0.01532 3.30103 O -0.00001 -3.26488 -0.00141 P -2.48013 0.00959 0.0003 Cl -3.73714 2.05806 -0.00738 Cl -3.63112 -1.08512 -1.80415 Cl -3.63246 -1.07272 1.81132 Cl 3.73715 2.05806 0.00717 Cl 3.63137 -1.08508 1.80404 Cl 3.63221 -1.07277 -1.81143 P 2.48013 0.00959 -0.00025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1088 estimate D2E/DX2 ! ! R2 R(1,3) 2.1084 estimate D2E/DX2 ! ! R3 R(1,4) 2.1088 estimate D2E/DX2 ! ! R4 R(1,5) 2.1091 estimate D2E/DX2 ! ! R5 R(1,10) 2.4803 estimate D2E/DX2 ! ! R6 R(1,17) 2.4803 estimate D2E/DX2 ! ! R7 R(2,8) 1.1922 estimate D2E/DX2 ! ! R8 R(3,9) 1.1924 estimate D2E/DX2 ! ! R9 R(4,6) 1.1922 estimate D2E/DX2 ! ! R10 R(5,7) 1.1921 estimate D2E/DX2 ! ! R11 R(10,11) 2.4034 estimate D2E/DX2 ! ! R12 R(10,12) 2.404 estimate D2E/DX2 ! ! R13 R(10,13) 2.404 estimate D2E/DX2 ! ! R14 R(14,17) 2.4034 estimate D2E/DX2 ! ! R15 R(15,17) 2.404 estimate D2E/DX2 ! ! R16 R(16,17) 2.404 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.7414 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.2596 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0081 estimate D2E/DX2 ! ! A4 A(2,1,17) 89.9881 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.7404 estimate D2E/DX2 ! ! A6 A(3,1,10) 89.3923 estimate D2E/DX2 ! ! A7 A(3,1,17) 89.3918 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.2587 estimate D2E/DX2 ! ! A9 A(4,1,10) 89.987 estimate D2E/DX2 ! ! A10 A(4,1,17) 90.0059 estimate D2E/DX2 ! ! A11 A(5,1,10) 90.6082 estimate D2E/DX2 ! ! A12 A(5,1,17) 90.6078 estimate D2E/DX2 ! ! A13 A(1,10,11) 120.9264 estimate D2E/DX2 ! ! A14 A(1,10,12) 118.9155 estimate D2E/DX2 ! ! A15 A(1,10,13) 118.9577 estimate D2E/DX2 ! ! A16 A(11,10,12) 97.7768 estimate D2E/DX2 ! ! A17 A(11,10,13) 97.7838 estimate D2E/DX2 ! ! A18 A(12,10,13) 97.5243 estimate D2E/DX2 ! ! A19 A(1,17,14) 120.9268 estimate D2E/DX2 ! ! A20 A(1,17,15) 118.9205 estimate D2E/DX2 ! ! A21 A(1,17,16) 118.9523 estimate D2E/DX2 ! ! A22 A(14,17,15) 97.7776 estimate D2E/DX2 ! ! A23 A(14,17,16) 97.783 estimate D2E/DX2 ! ! A24 A(15,17,16) 97.5243 estimate D2E/DX2 ! ! A25 L(1,2,8,17,-1) 180.0013 estimate D2E/DX2 ! ! A26 L(1,3,9,10,-1) 179.9989 estimate D2E/DX2 ! ! A27 L(1,4,6,10,-1) 179.998 estimate D2E/DX2 ! ! A28 L(1,5,7,10,-1) 179.999 estimate D2E/DX2 ! ! A29 L(1,2,8,17,-2) 180.2669 estimate D2E/DX2 ! ! A30 L(1,3,9,10,-2) 179.9984 estimate D2E/DX2 ! ! A31 L(1,4,6,10,-2) 180.2654 estimate D2E/DX2 ! ! A32 L(1,5,7,10,-2) 179.9994 estimate D2E/DX2 ! ! D1 D(2,1,10,11) 90.5007 estimate D2E/DX2 ! ! D2 D(2,1,10,12) -148.7591 estimate D2E/DX2 ! ! D3 D(2,1,10,13) -30.2937 estimate D2E/DX2 ! ! D4 D(3,1,10,11) -179.7581 estimate D2E/DX2 ! ! D5 D(3,1,10,12) -59.0178 estimate D2E/DX2 ! ! D6 D(3,1,10,13) 59.4476 estimate D2E/DX2 ! ! D7 D(4,1,10,11) -90.0176 estimate D2E/DX2 ! ! D8 D(4,1,10,12) 30.7227 estimate D2E/DX2 ! ! D9 D(4,1,10,13) 149.1881 estimate D2E/DX2 ! ! D10 D(5,1,10,11) 0.241 estimate D2E/DX2 ! ! D11 D(5,1,10,12) 120.9813 estimate D2E/DX2 ! ! D12 D(5,1,10,13) -120.5533 estimate D2E/DX2 ! ! D13 D(11,10,17,14) 0.4299 estimate D2E/DX2 ! ! D14 D(11,10,17,15) 121.4622 estimate D2E/DX2 ! ! D15 D(11,10,17,16) -120.6457 estimate D2E/DX2 ! ! D16 D(12,10,17,14) 121.4535 estimate D2E/DX2 ! ! D17 D(12,10,17,15) -117.5142 estimate D2E/DX2 ! ! D18 D(12,10,17,16) 0.3779 estimate D2E/DX2 ! ! D19 D(13,10,17,14) -120.6542 estimate D2E/DX2 ! ! D20 D(13,10,17,15) 0.3781 estimate D2E/DX2 ! ! D21 D(13,10,17,16) 118.2702 estimate D2E/DX2 ! ! D22 D(2,1,17,14) -90.0733 estimate D2E/DX2 ! ! D23 D(2,1,17,15) 30.6736 estimate D2E/DX2 ! ! D24 D(2,1,17,16) 149.1388 estimate D2E/DX2 ! ! D25 D(3,1,17,14) -179.8148 estimate D2E/DX2 ! ! D26 D(3,1,17,15) -59.0679 estimate D2E/DX2 ! ! D27 D(3,1,17,16) 59.3973 estimate D2E/DX2 ! ! D28 D(4,1,17,14) 90.4449 estimate D2E/DX2 ! ! D29 D(4,1,17,15) -148.8082 estimate D2E/DX2 ! ! D30 D(4,1,17,16) -30.343 estimate D2E/DX2 ! ! D31 D(5,1,17,14) 0.1861 estimate D2E/DX2 ! ! D32 D(5,1,17,15) 120.9331 estimate D2E/DX2 ! ! D33 D(5,1,17,16) -120.6018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000002 0.035909 0.000075 2 6 0 0.000602 0.025456 2.108890 3 6 0 0.000012 -2.072481 -0.000859 4 6 0 -0.000579 0.027287 -2.108747 5 6 0 0.000007 2.144983 0.000975 6 8 0 -0.000898 0.018205 -3.300892 7 8 0 -0.000011 3.337038 0.001493 8 8 0 0.000862 0.015316 3.301025 9 8 0 -0.000006 -3.264881 -0.001413 10 15 0 -2.480133 0.009589 0.000301 11 17 0 -3.737142 2.058060 -0.007377 12 17 0 -3.631124 -1.085120 -1.804148 13 17 0 -3.632458 -1.072724 1.811317 14 17 0 3.737154 2.058056 0.007168 15 17 0 3.631370 -1.085077 1.804042 16 17 0 3.632205 -1.072770 -1.811426 17 15 0 2.480134 0.009592 -0.000246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108841 0.000000 3 C 2.108390 2.975295 0.000000 4 C 2.108840 4.217638 2.975268 0.000000 5 C 2.109074 2.989264 4.217464 2.989241 0.000000 6 O 3.301015 5.409787 3.906557 1.192180 3.927532 7 O 3.301129 3.925264 5.409520 3.925247 1.192055 8 O 3.301014 1.192178 3.906576 5.409785 3.927571 9 O 3.300790 3.908925 1.192400 3.908865 5.409865 10 P 2.480275 3.255833 3.238230 3.255240 3.272767 11 Cl 4.249164 4.751925 5.570254 4.743595 3.738169 12 Cl 4.206781 5.452951 4.172755 3.809342 5.184317 13 Cl 4.207663 3.807056 4.180710 5.455957 5.179361 14 Cl 4.249169 4.744525 5.570245 4.750975 3.738163 15 Cl 4.206868 3.809028 4.173655 5.453286 5.183738 16 Cl 4.207565 5.455595 4.179761 3.807315 5.179922 17 P 2.480272 3.255270 3.238215 3.255768 3.272755 6 7 8 9 10 6 O 0.000000 7 O 4.681923 0.000000 8 O 6.601918 4.681960 0.000000 9 O 4.654591 6.601920 4.654652 0.000000 10 P 4.128505 4.150051 4.129182 4.107698 0.000000 11 Cl 5.382171 3.949938 5.393607 6.503839 2.403407 12 Cl 4.078739 6.000067 6.361216 4.602850 2.403998 13 Cl 6.364985 5.993007 4.074810 4.613702 2.403962 14 Cl 5.392336 3.949966 5.383508 6.503852 6.546062 15 Cl 6.361678 5.999268 4.078285 4.604140 6.465466 16 Cl 4.075313 5.993836 6.364569 4.612424 6.466416 17 P 4.129147 4.150063 4.128585 4.107709 4.960267 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.622044 0.000000 13 Cl 3.622211 3.615486 0.000000 14 Cl 7.474310 8.212913 8.207796 0.000000 15 Cl 8.213131 8.109430 7.263842 3.622048 0.000000 16 Cl 8.207555 7.263343 8.117857 3.622205 3.615489 17 P 6.546052 6.465287 6.466603 2.403406 2.403976 16 17 16 Cl 0.000000 17 P 2.403986 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000002 0.035909 0.000075 2 6 0 0.000602 0.025456 2.108890 3 6 0 0.000012 -2.072481 -0.000859 4 6 0 -0.000579 0.027287 -2.108747 5 6 0 0.000007 2.144983 0.000975 6 8 0 -0.000898 0.018205 -3.300892 7 8 0 -0.000011 3.337038 0.001493 8 8 0 0.000862 0.015316 3.301025 9 8 0 -0.000006 -3.264881 -0.001413 10 15 0 -2.480133 0.009589 0.000301 11 17 0 -3.737142 2.058060 -0.007377 12 17 0 -3.631124 -1.085120 -1.804148 13 17 0 -3.632458 -1.072724 1.811317 14 17 0 3.737154 2.058056 0.007168 15 17 0 3.631370 -1.085077 1.804042 16 17 0 3.632205 -1.072770 -1.811426 17 15 0 2.480134 0.009592 -0.000246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766183 0.1228090 0.1227441 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.1068495051 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.542044056 A.U. after 18 cycles Convg = 0.8965D-09 -V/T = 2.2213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29713 -19.29674 -19.29673 -19.29672 -10.38928 Alpha occ. eigenvalues -- -10.38894 -10.38892 -10.38892 -2.55256 -1.58175 Alpha occ. eigenvalues -- -1.57423 -1.57413 -1.20110 -1.20063 -1.20037 Alpha occ. eigenvalues -- -1.20018 -0.86555 -0.86489 -0.83180 -0.83178 Alpha occ. eigenvalues -- -0.83138 -0.83136 -0.68713 -0.67365 -0.63258 Alpha occ. eigenvalues -- -0.61830 -0.60979 -0.60959 -0.52770 -0.51616 Alpha occ. eigenvalues -- -0.51450 -0.50909 -0.50887 -0.50625 -0.50544 Alpha occ. eigenvalues -- -0.50528 -0.50124 -0.49561 -0.46798 -0.46784 Alpha occ. eigenvalues -- -0.45520 -0.44406 -0.44368 -0.43551 -0.43515 Alpha occ. eigenvalues -- -0.42361 -0.36409 -0.36400 -0.36398 -0.36397 Alpha occ. eigenvalues -- -0.36129 -0.35172 -0.35023 -0.35009 -0.34998 Alpha occ. eigenvalues -- -0.34979 -0.34625 -0.34621 -0.30844 -0.30809 Alpha occ. eigenvalues -- -0.30537 Alpha virt. eigenvalues -- -0.21980 -0.19668 -0.17583 -0.17557 -0.14027 Alpha virt. eigenvalues -- -0.14010 -0.11872 -0.11861 -0.11849 -0.10891 Alpha virt. eigenvalues -- -0.07265 -0.06282 -0.06260 -0.05351 -0.03925 Alpha virt. eigenvalues -- -0.02478 0.01470 0.01496 0.02512 0.03484 Alpha virt. eigenvalues -- 0.18130 0.19232 0.21156 0.21497 0.21729 Alpha virt. eigenvalues -- 0.26043 0.26378 0.26755 0.26792 0.28608 Alpha virt. eigenvalues -- 0.30515 0.31351 0.33830 0.33877 0.35421 Alpha virt. eigenvalues -- 0.40564 0.41473 0.42737 0.45064 0.45787 Alpha virt. eigenvalues -- 0.47138 0.49881 0.50001 0.50506 0.53276 Alpha virt. eigenvalues -- 0.54133 0.54137 0.55988 0.61071 0.61180 Alpha virt. eigenvalues -- 0.62884 0.62955 0.65166 0.65874 0.66844 Alpha virt. eigenvalues -- 0.66967 0.67184 0.67620 0.67776 0.69663 Alpha virt. eigenvalues -- 0.70301 0.70376 0.71163 0.71570 0.72144 Alpha virt. eigenvalues -- 0.72409 0.74072 0.75170 0.76150 0.76921 Alpha virt. eigenvalues -- 0.77114 0.77606 0.77958 0.78076 0.79939 Alpha virt. eigenvalues -- 0.80655 0.83498 0.86302 0.87196 0.89783 Alpha virt. eigenvalues -- 0.90444 1.12461 1.16248 1.16295 1.62331 Alpha virt. eigenvalues -- 1.72365 1.72387 1.73634 5.75746 5.77701 Alpha virt. eigenvalues -- 5.87564 6.07244 6.14916 7.56589 10.95931 Alpha virt. eigenvalues -- 14.85557 16.06806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.889403 0.033259 0.051989 0.033316 0.009602 0.004392 2 C 0.033259 5.268283 0.007168 -0.010258 0.003282 0.000017 3 C 0.051989 0.007168 5.240864 0.007174 -0.010077 -0.000206 4 C 0.033316 -0.010258 0.007174 5.268204 0.003287 0.593997 5 C 0.009602 0.003282 -0.010077 0.003287 5.299999 -0.000377 6 O 0.004392 0.000017 -0.000206 0.593997 -0.000377 7.486714 7 O 0.004108 -0.000300 0.000016 -0.000300 0.595140 0.000024 8 O 0.004390 0.594001 -0.000206 0.000017 -0.000377 0.000000 9 O 0.005193 -0.000298 0.592628 -0.000297 0.000016 0.000024 10 P 0.074357 -0.004256 -0.005331 -0.004294 -0.003103 -0.000883 11 Cl -0.030452 0.000337 0.000042 0.000341 0.003799 0.000003 12 Cl -0.033293 0.000081 0.001304 0.003056 0.000182 -0.000077 13 Cl -0.033246 0.003072 0.001283 0.000079 0.000185 0.000000 14 Cl -0.030452 0.000341 0.000042 0.000338 0.003799 0.000003 15 Cl -0.033289 0.003059 0.001302 0.000081 0.000183 0.000000 16 Cl -0.033251 0.000080 0.001286 0.003070 0.000185 -0.000078 17 P 0.074357 -0.004292 -0.005332 -0.004260 -0.003104 -0.000885 7 8 9 10 11 12 1 Mo 0.004108 0.004390 0.005193 0.074357 -0.030452 -0.033293 2 C -0.000300 0.594001 -0.000298 -0.004256 0.000337 0.000081 3 C 0.000016 -0.000206 0.592628 -0.005331 0.000042 0.001304 4 C -0.000300 0.000017 -0.000297 -0.004294 0.000341 0.003056 5 C 0.595140 -0.000377 0.000016 -0.003103 0.003799 0.000182 6 O 0.000024 0.000000 0.000024 -0.000883 0.000003 -0.000077 7 O 7.483458 0.000024 0.000000 -0.000953 -0.000190 0.000000 8 O 0.000024 7.486705 0.000024 -0.000885 0.000003 0.000000 9 O 0.000000 0.000024 7.490537 -0.000826 0.000000 0.000022 10 P -0.000953 -0.000885 -0.000826 4.074750 0.170331 0.167542 11 Cl -0.000190 0.000003 0.000000 0.170331 7.032061 -0.019162 12 Cl 0.000000 0.000000 0.000022 0.167542 -0.019162 7.041955 13 Cl 0.000000 -0.000079 0.000022 0.167593 -0.019158 -0.019309 14 Cl -0.000190 0.000003 0.000000 0.000015 0.000000 0.000000 15 Cl 0.000000 -0.000077 0.000022 0.000019 0.000000 0.000000 16 Cl 0.000000 0.000000 0.000022 0.000019 0.000000 0.000000 17 P -0.000953 -0.000883 -0.000826 -0.004389 0.000015 0.000019 13 14 15 16 17 1 Mo -0.033246 -0.030452 -0.033289 -0.033251 0.074357 2 C 0.003072 0.000341 0.003059 0.000080 -0.004292 3 C 0.001283 0.000042 0.001302 0.001286 -0.005332 4 C 0.000079 0.000338 0.000081 0.003070 -0.004260 5 C 0.000185 0.003799 0.000183 0.000185 -0.003104 6 O 0.000000 0.000003 0.000000 -0.000078 -0.000885 7 O 0.000000 -0.000190 0.000000 0.000000 -0.000953 8 O -0.000079 0.000003 -0.000077 0.000000 -0.000883 9 O 0.000022 0.000000 0.000022 0.000022 -0.000826 10 P 0.167593 0.000015 0.000019 0.000019 -0.004389 11 Cl -0.019158 0.000000 0.000000 0.000000 0.000015 12 Cl -0.019309 0.000000 0.000000 0.000000 0.000019 13 Cl 7.041768 0.000000 0.000000 0.000000 0.000019 14 Cl 0.000000 7.032060 -0.019162 -0.019158 0.170331 15 Cl 0.000000 -0.019162 7.041932 -0.019309 0.167548 16 Cl 0.000000 -0.019158 -0.019309 7.041791 0.167587 17 P 0.000019 0.170331 0.167548 0.167587 4.074752 Mulliken atomic charges: 1 1 Mo 0.009617 2 C 0.106424 3 C 0.116054 4 C 0.106449 5 C 0.097380 6 O -0.082669 7 O -0.079884 8 O -0.082661 9 O -0.086262 10 P 0.370295 11 Cl -0.137972 12 Cl -0.142321 13 Cl -0.142228 14 Cl -0.137970 15 Cl -0.142307 16 Cl -0.142242 17 P 0.370296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.009617 2 C 0.106424 3 C 0.116054 4 C 0.106449 5 C 0.097380 6 O -0.082669 7 O -0.079884 8 O -0.082661 9 O -0.086262 10 P 0.370295 11 Cl -0.137972 12 Cl -0.142321 13 Cl -0.142228 14 Cl -0.137970 15 Cl -0.142307 16 Cl -0.142242 17 P 0.370296 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4917.0388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2603 Z= 0.0007 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.3127 YY= -173.4875 ZZ= -173.6324 XY= 0.0001 XZ= -0.0054 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5018 YY= 5.3233 ZZ= 5.1785 XY= 0.0001 XZ= -0.0054 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -1.7465 ZZZ= 0.0019 XYY= 0.0004 XXY= 1.3784 XXZ= 0.0045 XZZ= 0.0005 YZZ= 2.9578 YYZ= 0.0010 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7430.9677 YYYY= -2251.7642 ZZZZ= -2247.6225 XXXY= 0.0006 XXXZ= -0.0198 YYYX= 0.0003 YYYZ= -0.0860 ZZZX= -0.0558 ZZZY= 0.0842 XXYY= -1554.4480 XXZZ= -1557.1752 YYZZ= -685.7534 XXYZ= -0.0050 YYXZ= 0.0133 ZZXY= 0.0001 N-N= 9.641068495051D+02 E-N=-3.330107978979D+03 KE= 5.105480516133D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000006423 -0.000546008 -0.000000398 2 6 -0.000001439 -0.000529989 0.027860394 3 6 -0.000003246 -0.026983544 -0.000013977 4 6 -0.000007787 -0.000504235 -0.027861530 5 6 -0.000003019 0.028429846 0.000013032 6 8 0.000009871 0.000605186 0.041477307 7 8 0.000001609 -0.042097719 -0.000018351 8 8 -0.000004781 0.000642721 -0.041476303 9 8 0.000001692 0.040753912 0.000019791 10 15 -0.031482225 -0.001275185 -0.000014334 11 17 0.014404074 -0.022044267 0.000084280 12 17 0.013574775 0.011783513 0.019478212 13 17 0.013584377 0.011650877 -0.019548187 14 17 -0.014404217 -0.022044055 -0.000081172 15 17 -0.013576302 0.011782561 -0.019475338 16 17 -0.013582780 0.011651942 0.019551200 17 15 0.031482975 -0.001275559 0.000005375 ------------------------------------------------------------------- Cartesian Forces: Max 0.042097719 RMS 0.017793203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042097723 RMS 0.012201702 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02872 0.02979 0.03135 Eigenvalues --- 0.03239 0.04438 0.04438 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04442 0.06422 Eigenvalues --- 0.06424 0.10136 0.10208 0.10208 0.11439 Eigenvalues --- 0.11439 0.11439 0.11440 0.11454 0.11454 Eigenvalues --- 0.13696 0.13704 0.13704 0.13719 0.17488 Eigenvalues --- 0.18413 0.24991 0.24992 0.24997 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08736 1.08853 1.08854 1.08919 RFO step: Lambda=-3.92105070D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.04477901 RMS(Int)= 0.00004424 Iteration 2 RMS(Cart)= 0.00012043 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98513 -0.01362 0.00000 -0.04966 -0.04966 3.93547 R2 3.98428 -0.01377 0.00000 -0.05018 -0.05018 3.93410 R3 3.98513 -0.01362 0.00000 -0.04966 -0.04966 3.93547 R4 3.98557 -0.01367 0.00000 -0.04988 -0.04988 3.93570 R5 4.68704 -0.01008 0.00000 -0.04587 -0.04587 4.64117 R6 4.68703 -0.01008 0.00000 -0.04587 -0.04587 4.64116 R7 2.25289 -0.04148 0.00000 -0.02365 -0.02365 2.22924 R8 2.25331 -0.04075 0.00000 -0.02326 -0.02326 2.23005 R9 2.25289 -0.04148 0.00000 -0.02365 -0.02365 2.22925 R10 2.25266 -0.04210 0.00000 -0.02398 -0.02398 2.22867 R11 4.54178 -0.02632 0.00000 -0.11006 -0.11006 4.43172 R12 4.54290 -0.02649 0.00000 -0.11085 -0.11085 4.43204 R13 4.54283 -0.02648 0.00000 -0.11084 -0.11084 4.43199 R14 4.54178 -0.02632 0.00000 -0.11006 -0.11006 4.43172 R15 4.54286 -0.02648 0.00000 -0.11084 -0.11084 4.43201 R16 4.54287 -0.02649 0.00000 -0.11085 -0.11085 4.43202 A1 1.56628 0.00010 0.00000 0.00065 0.00065 1.56693 A2 1.57533 -0.00010 0.00000 -0.00065 -0.00065 1.57468 A3 1.57094 0.00000 0.00000 0.00000 0.00000 1.57094 A4 1.57059 0.00000 0.00000 0.00000 0.00000 1.57059 A5 1.56626 0.00010 0.00000 0.00065 0.00065 1.56691 A6 1.56019 -0.00046 0.00000 -0.00138 -0.00139 1.55880 A7 1.56018 -0.00045 0.00000 -0.00137 -0.00138 1.55880 A8 1.57531 -0.00010 0.00000 -0.00065 -0.00065 1.57467 A9 1.57057 -0.00001 0.00000 -0.00001 -0.00001 1.57056 A10 1.57090 0.00000 0.00000 0.00001 0.00001 1.57091 A11 1.58141 0.00045 0.00000 0.00137 0.00138 1.58279 A12 1.58140 0.00046 0.00000 0.00138 0.00139 1.58279 A13 2.11056 -0.00096 0.00000 -0.00183 -0.00183 2.10873 A14 2.07547 -0.00188 0.00000 -0.00433 -0.00433 2.07113 A15 2.07620 -0.00187 0.00000 -0.00429 -0.00430 2.07190 A16 1.70653 0.00188 0.00000 0.00440 0.00440 1.71092 A17 1.70665 0.00187 0.00000 0.00438 0.00438 1.71103 A18 1.70212 0.00237 0.00000 0.00479 0.00478 1.70690 A19 2.11057 -0.00096 0.00000 -0.00183 -0.00183 2.10874 A20 2.07555 -0.00188 0.00000 -0.00432 -0.00433 2.07122 A21 2.07611 -0.00187 0.00000 -0.00430 -0.00430 2.07181 A22 1.70654 0.00188 0.00000 0.00439 0.00440 1.71094 A23 1.70664 0.00187 0.00000 0.00438 0.00438 1.71101 A24 1.70212 0.00237 0.00000 0.00479 0.00478 1.70690 A25 3.14162 0.00000 0.00000 0.00000 0.00000 3.14161 A26 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 A27 3.14156 0.00001 0.00000 0.00005 0.00005 3.14161 A28 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 A29 3.14625 -0.00050 0.00000 -0.00383 -0.00383 3.14242 A30 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 A31 3.14622 -0.00050 0.00000 -0.00382 -0.00382 3.14241 A32 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D1 1.57953 -0.00010 0.00000 -0.00065 -0.00065 1.57889 D2 -2.59634 -0.00011 0.00000 -0.00017 -0.00017 -2.59650 D3 -0.52872 -0.00010 0.00000 -0.00113 -0.00113 -0.52985 D4 -3.13737 0.00000 0.00000 0.00000 0.00000 -3.13737 D5 -1.03005 0.00000 0.00000 0.00048 0.00048 -1.02958 D6 1.03756 0.00000 0.00000 -0.00048 -0.00048 1.03708 D7 -1.57110 0.00010 0.00000 0.00065 0.00065 -1.57046 D8 0.53621 0.00010 0.00000 0.00113 0.00113 0.53734 D9 2.60382 0.00011 0.00000 0.00017 0.00017 2.60399 D10 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D11 2.11152 0.00000 0.00000 0.00048 0.00048 2.11200 D12 -2.10405 0.00000 0.00000 -0.00048 -0.00048 -2.10453 D13 0.00750 0.00000 0.00000 0.00001 0.00001 0.00751 D14 2.11992 0.00019 0.00000 0.00107 0.00107 2.12098 D15 -2.10566 -0.00019 0.00000 -0.00107 -0.00106 -2.10673 D16 2.11976 0.00019 0.00000 0.00107 0.00107 2.12083 D17 -2.05101 0.00037 0.00000 0.00214 0.00213 -2.04888 D18 0.00660 0.00000 0.00000 0.00000 0.00000 0.00659 D19 -2.10581 -0.00019 0.00000 -0.00107 -0.00107 -2.10688 D20 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D21 2.06420 -0.00037 0.00000 -0.00215 -0.00214 2.06207 D22 -1.57208 0.00010 0.00000 0.00065 0.00065 -1.57143 D23 0.53536 0.00010 0.00000 0.00113 0.00113 0.53648 D24 2.60296 0.00011 0.00000 0.00017 0.00017 2.60313 D25 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D26 -1.03093 0.00000 0.00000 0.00048 0.00048 -1.03045 D27 1.03668 0.00000 0.00000 -0.00048 -0.00048 1.03620 D28 1.57856 -0.00010 0.00000 -0.00065 -0.00065 1.57791 D29 -2.59719 -0.00011 0.00000 -0.00017 -0.00017 -2.59736 D30 -0.52959 -0.00010 0.00000 -0.00113 -0.00113 -0.53071 D31 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D32 2.11068 0.00000 0.00000 0.00048 0.00048 2.11116 D33 -2.10490 0.00000 0.00000 -0.00048 -0.00048 -2.10538 Item Value Threshold Converged? Maximum Force 0.042098 0.000450 NO RMS Force 0.012202 0.000300 NO Maximum Displacement 0.118727 0.001800 NO RMS Displacement 0.044749 0.001200 NO Predicted change in Energy=-1.886978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000001 0.037191 0.000076 2 6 0 0.000590 0.028215 2.082616 3 6 0 0.000003 -2.044642 -0.000846 4 6 0 -0.000590 0.030025 -2.082471 5 6 0 -0.000001 2.119872 0.000969 6 8 0 -0.000900 0.025232 -3.262127 7 8 0 -0.000004 3.299235 0.001483 8 8 0 0.000891 0.022382 3.262267 9 8 0 0.000002 -3.224736 -0.001385 10 15 0 -2.455821 0.007733 0.000293 11 17 0 -3.681468 2.007117 -0.007208 12 17 0 -3.568297 -1.065070 -1.763819 13 17 0 -3.569701 -1.052946 1.770802 14 17 0 3.681479 2.007113 0.006994 15 17 0 3.568555 -1.065032 1.763703 16 17 0 3.569436 -1.052987 -1.770920 17 15 0 2.455822 0.007736 -0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.082560 0.000000 3 C 2.081834 2.938971 0.000000 4 C 2.082559 4.165087 2.938946 0.000000 5 C 2.082681 2.950980 4.164515 2.950963 0.000000 6 O 3.262225 5.344744 3.862685 1.179666 3.877540 7 O 3.262044 3.876943 5.343878 3.876932 1.179363 8 O 3.262225 1.179665 3.862706 5.344743 3.877568 9 O 3.261927 3.863256 1.180093 3.863209 5.344608 10 P 2.455999 3.220317 3.200519 3.219715 3.239164 11 Cl 4.175389 4.673432 5.474488 4.665240 3.683202 12 Cl 4.130261 5.359784 4.098828 3.745571 5.098143 13 Cl 4.131179 3.743409 4.106700 5.362750 5.093313 14 Cl 4.175394 4.666175 5.474491 4.672512 3.683212 15 Cl 4.130358 3.745300 4.099736 5.360130 5.097592 16 Cl 4.131075 5.362406 4.105776 3.743670 5.093870 17 P 2.455998 3.219768 3.200517 3.220266 3.239165 6 7 8 9 10 6 O 0.000000 7 O 4.622797 0.000000 8 O 6.524395 4.622821 0.000000 9 O 4.603774 6.523972 4.603824 0.000000 10 P 4.082932 4.106705 4.083641 4.059548 0.000000 11 Cl 5.298013 3.901644 5.309276 6.397307 2.345165 12 Cl 4.019951 5.907298 6.259648 4.528033 2.345336 13 Cl 6.263321 5.900399 4.016208 4.538733 2.345308 14 Cl 5.308005 3.901656 5.299310 6.397310 6.454767 15 Cl 6.260085 5.906510 4.019501 4.529285 6.368167 16 Cl 4.016660 5.901199 6.262899 4.537467 6.369148 17 P 4.083583 4.106708 4.083001 4.059548 4.911644 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.540737 0.000000 13 Cl 3.540875 3.534642 0.000000 14 Cl 7.362960 8.070522 8.065642 0.000000 15 Cl 8.070753 7.961034 7.138270 3.540742 0.000000 16 Cl 8.065390 7.137746 7.969383 3.540868 3.534644 17 P 6.454758 6.367975 6.369348 2.345164 2.345320 16 17 16 Cl 0.000000 17 P 2.345325 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000001 0.038056 0.000077 2 6 0 0.000589 0.029080 2.082617 3 6 0 0.000003 -2.043778 -0.000845 4 6 0 -0.000590 0.030890 -2.082470 5 6 0 -0.000002 2.120737 0.000970 6 8 0 -0.000900 0.026097 -3.262126 7 8 0 -0.000004 3.300100 0.001484 8 8 0 0.000891 0.023247 3.262268 9 8 0 0.000002 -3.223871 -0.001383 10 15 0 -2.455822 0.008598 0.000294 11 17 0 -3.681468 2.007981 -0.007207 12 17 0 -3.568297 -1.064206 -1.763818 13 17 0 -3.569701 -1.052081 1.770803 14 17 0 3.681478 2.007978 0.006995 15 17 0 3.568555 -1.064167 1.763704 16 17 0 3.569436 -1.052122 -1.770919 17 15 0 2.455822 0.008601 -0.000246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2863765 0.1268330 0.1267722 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 978.3043281519 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12171. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.562743667 A.U. after 14 cycles Convg = 0.4174D-09 -V/T = 2.2203 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12171. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000059 -0.000654307 -0.000000549 2 6 0.000000728 -0.000005114 0.011215246 3 6 -0.000000079 -0.010718971 -0.000005438 4 6 -0.000001249 0.000005453 -0.011215551 5 6 -0.000000047 0.011507466 0.000005756 6 8 0.000002474 0.000257862 0.017271144 7 8 0.000000073 -0.017609456 -0.000007727 8 8 -0.000002104 0.000273665 -0.017270875 9 8 0.000000056 0.016825002 0.000008251 10 15 -0.025071982 -0.000893680 -0.000010164 11 17 0.010438876 -0.015618877 0.000059974 12 17 0.009809163 0.008332748 0.013797596 13 17 0.009816685 0.008239051 -0.013847684 14 17 -0.010439008 -0.015618723 -0.000057771 15 17 -0.009810184 0.008331940 -0.013795292 16 17 -0.009815618 0.008239957 0.013850153 17 15 0.025072157 -0.000894015 0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.025072157 RMS 0.009978352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018843991 RMS 0.006621878 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.89D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0011D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02891 0.02999 0.03173 Eigenvalues --- 0.03277 0.04438 0.04438 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04442 0.06413 Eigenvalues --- 0.06422 0.07463 0.10136 0.10208 0.10368 Eigenvalues --- 0.11439 0.11439 0.11440 0.11449 0.11454 Eigenvalues --- 0.13699 0.13704 0.13715 0.14692 0.17534 Eigenvalues --- 0.18528 0.24933 0.24988 0.24989 0.24996 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08768 1.08853 1.08898 1.13269 RFO step: Lambda=-3.44888608D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.36447. Iteration 1 RMS(Cart)= 0.06592740 RMS(Int)= 0.00128355 Iteration 2 RMS(Cart)= 0.00138920 RMS(Int)= 0.00003371 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93547 -0.00606 -0.06777 0.03584 -0.03193 3.90354 R2 3.93410 -0.00611 -0.06848 0.03652 -0.03196 3.90214 R3 3.93547 -0.00606 -0.06776 0.03584 -0.03192 3.90354 R4 3.93570 -0.00610 -0.06805 0.03563 -0.03242 3.90327 R5 4.64117 -0.00499 -0.06259 0.02746 -0.03514 4.60603 R6 4.64116 -0.00499 -0.06259 0.02745 -0.03514 4.60602 R7 2.22924 -0.01727 -0.03226 0.01188 -0.02038 2.20886 R8 2.23005 -0.01683 -0.03173 0.01200 -0.01973 2.21032 R9 2.22925 -0.01727 -0.03226 0.01188 -0.02038 2.20886 R10 2.22867 -0.01761 -0.03273 0.01188 -0.02085 2.20782 R11 4.43172 -0.01877 -0.15017 -0.05369 -0.20386 4.22786 R12 4.43204 -0.01884 -0.15126 -0.05314 -0.20440 4.22764 R13 4.43199 -0.01884 -0.15124 -0.05316 -0.20440 4.22759 R14 4.43172 -0.01877 -0.15017 -0.05369 -0.20386 4.22786 R15 4.43201 -0.01884 -0.15124 -0.05313 -0.20438 4.22764 R16 4.43202 -0.01884 -0.15125 -0.05317 -0.20443 4.22760 A1 1.56693 0.00017 0.00088 0.00363 0.00451 1.57144 A2 1.57468 -0.00017 -0.00088 -0.00364 -0.00452 1.57015 A3 1.57094 0.00000 0.00000 0.00007 0.00009 1.57103 A4 1.57059 0.00000 0.00001 0.00001 0.00003 1.57063 A5 1.56691 0.00017 0.00088 0.00364 0.00452 1.57144 A6 1.55880 -0.00046 -0.00189 -0.00257 -0.00452 1.55428 A7 1.55880 -0.00046 -0.00188 -0.00258 -0.00453 1.55428 A8 1.57467 -0.00017 -0.00088 -0.00363 -0.00451 1.57016 A9 1.57056 0.00000 -0.00001 0.00002 0.00003 1.57059 A10 1.57091 0.00000 0.00001 0.00004 0.00007 1.57098 A11 1.58279 0.00046 0.00188 0.00258 0.00453 1.58732 A12 1.58279 0.00046 0.00189 0.00257 0.00452 1.58731 A13 2.10873 -0.00093 -0.00250 -0.00260 -0.00509 2.10365 A14 2.07113 -0.00179 -0.00591 -0.00698 -0.01296 2.05817 A15 2.07190 -0.00178 -0.00587 -0.00694 -0.01287 2.05903 A16 1.71092 0.00180 0.00600 0.00739 0.01340 1.72432 A17 1.71103 0.00179 0.00597 0.00738 0.01336 1.72439 A18 1.70690 0.00223 0.00652 0.00652 0.01291 1.71981 A19 2.10874 -0.00093 -0.00250 -0.00260 -0.00509 2.10365 A20 2.07122 -0.00179 -0.00591 -0.00698 -0.01295 2.05827 A21 2.07181 -0.00178 -0.00587 -0.00694 -0.01288 2.05893 A22 1.71094 0.00180 0.00600 0.00739 0.01340 1.72433 A23 1.71101 0.00179 0.00598 0.00738 0.01336 1.72438 A24 1.70690 0.00223 0.00652 0.00652 0.01291 1.71981 A25 3.14161 0.00000 -0.00001 0.00003 0.00002 3.14164 A26 3.14159 0.00000 0.00003 -0.00007 -0.00005 3.14154 A27 3.14161 0.00000 0.00007 -0.00017 -0.00010 3.14150 A28 3.14159 0.00000 0.00002 -0.00007 -0.00004 3.14155 A29 3.14242 -0.00032 -0.00522 0.00068 -0.00454 3.13788 A30 3.14158 0.00000 0.00002 0.00000 0.00001 3.14159 A31 3.14241 -0.00032 -0.00521 0.00068 -0.00452 3.13788 A32 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D1 1.57889 -0.00017 -0.00088 -0.00365 -0.00453 1.57436 D2 -2.59650 -0.00017 -0.00023 -0.00204 -0.00225 -2.59876 D3 -0.52985 -0.00018 -0.00154 -0.00528 -0.00683 -0.53668 D4 -3.13737 0.00000 0.00000 -0.00002 -0.00002 -3.13739 D5 -1.02958 0.00000 0.00065 0.00159 0.00226 -1.02732 D6 1.03708 0.00000 -0.00066 -0.00165 -0.00232 1.03476 D7 -1.57046 0.00017 0.00088 0.00362 0.00450 -1.56595 D8 0.53734 0.00018 0.00154 0.00523 0.00678 0.54412 D9 2.60399 0.00017 0.00023 0.00199 0.00221 2.60620 D10 0.00421 0.00000 0.00000 -0.00001 -0.00001 0.00420 D11 2.11200 0.00000 0.00066 0.00160 0.00227 2.11427 D12 -2.10453 0.00000 -0.00065 -0.00164 -0.00230 -2.10683 D13 0.00751 0.00000 0.00001 -0.00002 -0.00001 0.00750 D14 2.12098 0.00019 0.00146 0.00268 0.00410 2.12508 D15 -2.10673 -0.00019 -0.00145 -0.00274 -0.00415 -2.11087 D16 2.12083 0.00019 0.00145 0.00267 0.00408 2.12491 D17 -2.04888 0.00038 0.00290 0.00537 0.00818 -2.04070 D18 0.00659 0.00000 -0.00001 -0.00005 -0.00006 0.00653 D19 -2.10688 -0.00019 -0.00146 -0.00275 -0.00416 -2.11104 D20 0.00660 0.00000 -0.00001 -0.00005 -0.00006 0.00654 D21 2.06207 -0.00038 -0.00292 -0.00547 -0.00830 2.05377 D22 -1.57143 0.00017 0.00088 0.00362 0.00450 -1.56692 D23 0.53648 0.00018 0.00154 0.00523 0.00678 0.54326 D24 2.60313 0.00017 0.00023 0.00199 0.00221 2.60534 D25 -3.13836 0.00000 0.00000 -0.00001 -0.00001 -3.13837 D26 -1.03045 0.00000 0.00066 0.00160 0.00227 -1.02818 D27 1.03620 0.00000 -0.00065 -0.00164 -0.00230 1.03390 D28 1.57791 -0.00017 -0.00088 -0.00365 -0.00453 1.57339 D29 -2.59736 -0.00017 -0.00023 -0.00203 -0.00225 -2.59961 D30 -0.53071 -0.00018 -0.00154 -0.00527 -0.00682 -0.53753 D31 0.00325 0.00000 0.00000 -0.00002 -0.00002 0.00323 D32 2.11116 0.00000 0.00065 0.00159 0.00226 2.11341 D33 -2.10538 0.00000 -0.00066 -0.00165 -0.00231 -2.10769 Item Value Threshold Converged? Maximum Force 0.018844 0.000450 NO RMS Force 0.006622 0.000300 NO Maximum Displacement 0.189798 0.001800 NO RMS Displacement 0.066831 0.001200 NO Predicted change in Energy=-1.563896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000011 0.041781 0.000080 2 6 0 0.000638 0.042208 2.065745 3 6 0 0.000021 -2.023142 -0.000825 4 6 0 -0.000597 0.044005 -2.065586 5 6 0 0.000018 2.107305 0.000982 6 8 0 -0.001097 0.048569 -3.234457 7 8 0 -0.000031 3.275635 0.001501 8 8 0 0.000993 0.045758 3.234618 9 8 0 -0.000032 -3.192792 -0.001339 10 15 0 -2.437062 0.001526 0.000257 11 17 0 -3.605253 1.909595 -0.006910 12 17 0 -3.467860 -1.037069 -1.691993 13 17 0 -3.469490 -1.025497 1.698531 14 17 0 3.605277 1.909594 0.006663 15 17 0 3.468177 -1.037044 1.691838 16 17 0 3.469204 -1.025524 -1.698686 17 15 0 2.437081 0.001528 -0.000241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.065666 0.000000 3 C 2.064923 2.921708 0.000000 4 C 2.065667 4.131331 2.921701 0.000000 5 C 2.065523 2.920252 4.130447 2.920258 0.000000 6 O 3.234543 5.300206 3.840360 1.168880 3.834900 7 O 3.233854 3.836164 5.298777 3.836180 1.168330 8 O 3.234541 1.168879 3.840369 5.300204 3.834890 9 O 3.234574 3.839018 1.169651 3.839007 5.300097 10 P 2.437405 3.195352 3.168384 3.194663 3.220817 11 Cl 4.060382 4.559110 5.335209 4.551056 3.610696 12 Cl 4.006639 5.226462 3.982284 3.651055 4.977894 13 Cl 4.007650 3.649196 3.990064 5.229305 4.973289 14 Cl 4.060384 4.551964 5.335198 4.558176 3.610681 15 Cl 4.006755 3.650810 3.983165 5.226786 4.977353 16 Cl 4.007524 5.228953 3.989137 3.649388 4.973806 17 P 2.437402 3.194716 3.168367 3.195266 3.220803 6 7 8 9 10 6 O 0.000000 7 O 4.570052 0.000000 8 O 6.469076 4.570028 0.000000 9 O 4.578152 6.468428 4.578168 0.000000 10 P 4.049631 4.081533 4.050575 4.017809 0.000000 11 Cl 5.183668 3.855354 5.194844 6.247559 2.237286 12 Cl 3.946675 5.787328 6.121842 4.419421 2.237171 13 Cl 6.125172 5.780726 3.943527 4.429883 2.237145 14 Cl 5.193670 3.855430 5.185022 6.247613 6.336452 15 Cl 6.122319 5.786614 3.946390 4.420698 6.229921 16 Cl 3.944016 5.781539 6.124837 4.428729 6.230989 17 P 4.050564 4.081580 4.049790 4.017861 4.874143 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.397236 0.000000 13 Cl 3.397311 3.390544 0.000000 14 Cl 7.210543 7.848409 7.844075 0.000000 15 Cl 7.848683 7.717442 6.937680 3.397247 0.000000 16 Cl 7.843786 6.937077 7.725709 3.397300 3.390544 17 P 6.336447 6.229689 6.231227 2.237285 2.237169 16 17 16 Cl 0.000000 17 P 2.237148 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 0.000007 0.045959 0.000086 2 6 0 0.000634 0.046385 2.065751 3 6 0 0.000017 -2.018964 -0.000818 4 6 0 -0.000601 0.048183 -2.065580 5 6 0 0.000015 2.111482 0.000989 6 8 0 -0.001101 0.052747 -3.234450 7 8 0 -0.000035 3.279812 0.001507 8 8 0 0.000989 0.049935 3.234624 9 8 0 -0.000036 -3.188615 -0.001333 10 15 0 -2.437066 0.005704 0.000263 11 17 0 -3.605256 1.913773 -0.006904 12 17 0 -3.467863 -1.032891 -1.691987 13 17 0 -3.469494 -1.021319 1.698537 14 17 0 3.605274 1.913771 0.006669 15 17 0 3.468173 -1.032866 1.691844 16 17 0 3.469201 -1.021347 -1.698680 17 15 0 2.437077 0.005705 -0.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007766 0.1330293 0.1329567 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 996.1292048542 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.575737913 A.U. after 15 cycles Convg = 0.5436D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000014180 -0.000213037 -0.000000107 2 6 -0.000006685 -0.000029870 -0.008567080 3 6 -0.000005992 0.008449674 0.000003638 4 6 -0.000008377 -0.000037295 0.008567436 5 6 -0.000005518 -0.008669935 -0.000003662 6 8 0.000002204 0.000236574 -0.006995973 7 8 0.000002292 0.007110346 0.000003340 8 8 0.000004242 0.000230585 0.006995956 9 8 0.000002514 -0.006862676 -0.000002669 10 15 -0.001389179 0.000186459 -0.000000592 11 17 0.000061254 0.001427929 -0.000004430 12 17 0.000172393 -0.000865732 -0.001374906 13 17 0.000172059 -0.000855850 0.001378527 14 17 -0.000061284 0.001428002 0.000004412 15 17 -0.000172305 -0.000865529 0.001374733 16 17 -0.000172173 -0.000855997 -0.001378764 17 15 0.001390374 0.000186351 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.008669935 RMS 0.003155265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007110346 RMS 0.001756135 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.30D-02 DEPred=-1.56D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5326D+00 Trust test= 8.31D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02942 0.03052 0.03292 Eigenvalues --- 0.03396 0.04438 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04442 0.06413 Eigenvalues --- 0.06421 0.09562 0.10134 0.10208 0.10705 Eigenvalues --- 0.11439 0.11439 0.11440 0.11451 0.11454 Eigenvalues --- 0.13699 0.13704 0.13715 0.14596 0.17655 Eigenvalues --- 0.18881 0.24921 0.24978 0.24980 0.24993 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 1.08768 1.08853 1.08898 1.16452 RFO step: Lambda=-3.69378263D-04 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.05354. Iteration 1 RMS(Cart)= 0.00938318 RMS(Int)= 0.00002984 Iteration 2 RMS(Cart)= 0.00005558 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90354 -0.00157 0.00171 -0.01411 -0.01240 3.89114 R2 3.90214 -0.00159 0.00171 -0.01423 -0.01252 3.88962 R3 3.90354 -0.00157 0.00171 -0.01411 -0.01240 3.89114 R4 3.90327 -0.00156 0.00174 -0.01407 -0.01233 3.89094 R5 4.60603 0.00099 0.00188 0.00544 0.00732 4.61335 R6 4.60602 0.00099 0.00188 0.00545 0.00733 4.61335 R7 2.20886 0.00700 0.00109 0.00489 0.00598 2.21484 R8 2.21032 0.00686 0.00106 0.00481 0.00587 2.21619 R9 2.20886 0.00700 0.00109 0.00489 0.00598 2.21485 R10 2.20782 0.00711 0.00112 0.00496 0.00608 2.21391 R11 4.22786 0.00119 0.01091 -0.00315 0.00777 4.23562 R12 4.22764 0.00136 0.01094 -0.00174 0.00920 4.23684 R13 4.22759 0.00136 0.01094 -0.00176 0.00918 4.23677 R14 4.22786 0.00119 0.01091 -0.00315 0.00777 4.23562 R15 4.22764 0.00136 0.01094 -0.00174 0.00920 4.23684 R16 4.22760 0.00136 0.01094 -0.00176 0.00918 4.23678 A1 1.57144 0.00016 -0.00024 0.00253 0.00229 1.57373 A2 1.57015 -0.00016 0.00024 -0.00254 -0.00230 1.56786 A3 1.57103 0.00000 0.00000 0.00004 0.00004 1.57107 A4 1.57063 0.00000 0.00000 0.00005 0.00005 1.57068 A5 1.57144 0.00016 -0.00024 0.00254 0.00229 1.57373 A6 1.55428 -0.00038 0.00024 -0.00225 -0.00201 1.55227 A7 1.55428 -0.00037 0.00024 -0.00222 -0.00199 1.55229 A8 1.57016 -0.00016 0.00024 -0.00253 -0.00229 1.56787 A9 1.57059 0.00000 0.00000 0.00001 0.00001 1.57061 A10 1.57098 0.00001 0.00000 0.00007 0.00007 1.57105 A11 1.58732 0.00037 -0.00024 0.00222 0.00199 1.58930 A12 1.58731 0.00038 -0.00024 0.00225 0.00201 1.58932 A13 2.10365 -0.00115 0.00027 -0.00391 -0.00364 2.10001 A14 2.05817 -0.00151 0.00069 -0.00660 -0.00592 2.05225 A15 2.05903 -0.00151 0.00069 -0.00660 -0.00592 2.05311 A16 1.72432 0.00173 -0.00072 0.00765 0.00693 1.73125 A17 1.72439 0.00173 -0.00072 0.00765 0.00693 1.73132 A18 1.71981 0.00188 -0.00069 0.00654 0.00584 1.72564 A19 2.10365 -0.00115 0.00027 -0.00391 -0.00364 2.10001 A20 2.05827 -0.00151 0.00069 -0.00660 -0.00592 2.05235 A21 2.05893 -0.00151 0.00069 -0.00660 -0.00592 2.05301 A22 1.72433 0.00173 -0.00072 0.00765 0.00693 1.73126 A23 1.72438 0.00173 -0.00072 0.00765 0.00693 1.73131 A24 1.71981 0.00188 -0.00069 0.00654 0.00584 1.72564 A25 3.14164 0.00000 0.00000 0.00004 0.00004 3.14168 A26 3.14154 0.00001 0.00000 0.00013 0.00013 3.14168 A27 3.14150 0.00002 0.00001 0.00038 0.00039 3.14189 A28 3.14155 0.00001 0.00000 0.00012 0.00012 3.14167 A29 3.13788 -0.00035 0.00024 -0.00802 -0.00778 3.13010 A30 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 A31 3.13788 -0.00035 0.00024 -0.00802 -0.00778 3.13011 A32 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 1.57436 -0.00016 0.00024 -0.00260 -0.00236 1.57200 D2 -2.59876 -0.00017 0.00012 -0.00145 -0.00133 -2.60009 D3 -0.53668 -0.00014 0.00037 -0.00374 -0.00338 -0.54005 D4 -3.13739 0.00000 0.00000 -0.00007 -0.00007 -3.13746 D5 -1.02732 -0.00002 -0.00012 0.00107 0.00096 -1.02636 D6 1.03476 0.00002 0.00012 -0.00121 -0.00109 1.03367 D7 -1.56595 0.00016 -0.00024 0.00247 0.00223 -1.56373 D8 0.54412 0.00014 -0.00036 0.00361 0.00325 0.54737 D9 2.60620 0.00017 -0.00012 0.00133 0.00121 2.60741 D10 0.00420 0.00000 0.00000 -0.00006 -0.00006 0.00414 D11 2.11427 -0.00002 -0.00012 0.00108 0.00096 2.11523 D12 -2.10683 0.00002 0.00012 -0.00120 -0.00108 -2.10792 D13 0.00750 0.00000 0.00000 -0.00012 -0.00012 0.00738 D14 2.12508 0.00012 -0.00022 0.00189 0.00166 2.12674 D15 -2.11087 -0.00012 0.00022 -0.00213 -0.00191 -2.11278 D16 2.12491 0.00012 -0.00022 0.00188 0.00166 2.12657 D17 -2.04070 0.00024 -0.00044 0.00389 0.00344 -2.03726 D18 0.00653 0.00000 0.00000 -0.00013 -0.00013 0.00641 D19 -2.11104 -0.00012 0.00022 -0.00214 -0.00191 -2.11296 D20 0.00654 0.00000 0.00000 -0.00013 -0.00013 0.00641 D21 2.05377 -0.00024 0.00044 -0.00415 -0.00370 2.05007 D22 -1.56692 0.00016 -0.00024 0.00247 0.00223 -1.56470 D23 0.54326 0.00014 -0.00036 0.00361 0.00325 0.54652 D24 2.60534 0.00017 -0.00012 0.00133 0.00121 2.60655 D25 -3.13837 0.00000 0.00000 -0.00006 -0.00006 -3.13843 D26 -1.02818 -0.00002 -0.00012 0.00108 0.00096 -1.02721 D27 1.03390 0.00002 0.00012 -0.00120 -0.00108 1.03282 D28 1.57339 -0.00016 0.00024 -0.00259 -0.00235 1.57103 D29 -2.59961 -0.00017 0.00012 -0.00145 -0.00133 -2.60094 D30 -0.53753 -0.00014 0.00037 -0.00374 -0.00337 -0.54091 D31 0.00323 0.00000 0.00000 -0.00007 -0.00007 0.00316 D32 2.11341 -0.00002 -0.00012 0.00108 0.00096 2.11437 D33 -2.10769 0.00002 0.00012 -0.00121 -0.00108 -2.10878 Item Value Threshold Converged? Maximum Force 0.007110 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.030115 0.001800 NO RMS Displacement 0.009419 0.001200 NO Predicted change in Energy=-2.346169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000013 0.043327 0.000081 2 6 0 0.000608 0.048471 2.059177 3 6 0 -0.000032 -2.014971 -0.000813 4 6 0 -0.000684 0.050262 -2.059010 5 6 0 -0.000032 2.102325 0.000987 6 8 0 -0.000869 0.064501 -3.230970 7 8 0 0.000046 3.273874 0.001517 8 8 0 0.001013 0.061694 3.231147 9 8 0 0.000054 -3.187726 -0.001313 10 15 0 -2.440874 -0.001875 0.000259 11 17 0 -3.608077 1.911614 -0.006808 12 17 0 -3.459997 -1.049403 -1.699982 13 17 0 -3.461657 -1.037993 1.706437 14 17 0 3.608059 1.911612 0.006544 15 17 0 3.460285 -1.049383 1.699803 16 17 0 3.461316 -1.038016 -1.706618 17 15 0 2.440851 -0.001875 -0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059102 0.000000 3 C 2.058298 2.915708 0.000000 4 C 2.059103 4.118187 2.915709 0.000000 5 C 2.058999 2.907655 4.117297 2.907672 0.000000 6 O 3.231120 5.290171 3.841629 1.172046 3.820769 7 O 3.230547 3.825857 5.288845 3.825892 1.171548 8 O 3.231118 1.172045 3.841628 5.290170 3.820747 9 O 3.231053 3.836482 1.172755 3.836494 5.290052 10 P 2.441280 3.194137 3.163900 3.193405 3.222634 11 Cl 4.063087 4.556556 5.332551 4.548566 3.613090 12 Cl 4.006964 5.226125 3.973771 3.647603 4.979763 13 Cl 4.007978 3.645834 3.981462 5.228884 4.975239 14 Cl 4.063092 4.549539 5.332582 4.555674 3.613133 15 Cl 4.007085 3.647437 3.974702 5.226490 4.979260 16 Cl 4.007858 5.228591 3.980596 3.646090 4.975801 17 P 2.441282 3.193524 3.163932 3.194098 3.222665 6 7 8 9 10 6 O 0.000000 7 O 4.555112 0.000000 8 O 6.462117 4.555064 0.000000 9 O 4.583412 6.461600 4.583397 0.000000 10 P 4.049552 4.085171 4.050369 4.013450 0.000000 11 Cl 5.178706 3.856732 5.189614 6.246752 2.241396 12 Cl 3.943383 5.792902 6.126105 4.407931 2.242041 13 Cl 6.129481 5.786392 3.940068 4.418281 2.242004 14 Cl 5.188225 3.856623 5.179869 6.246680 6.344373 15 Cl 6.126405 5.792061 3.942850 4.409025 6.229719 16 Cl 3.940294 5.787098 6.128995 4.416973 6.230800 17 P 4.050172 4.085102 4.049547 4.013370 4.881725 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.414145 0.000000 13 Cl 3.414210 3.406439 0.000000 14 Cl 7.216149 7.850940 7.846700 0.000000 15 Cl 7.851227 7.710307 6.921955 3.414155 0.000000 16 Cl 7.846400 6.921326 7.718582 3.414200 3.406440 17 P 6.344369 6.229476 6.231047 2.241396 2.242037 16 17 16 Cl 0.000000 17 P 2.242008 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 -0.000009 0.049405 0.000090 2 6 0 0.000612 0.054549 2.059186 3 6 0 -0.000028 -2.008893 -0.000804 4 6 0 -0.000679 0.056340 -2.059001 5 6 0 -0.000028 2.108403 0.000997 6 8 0 -0.000865 0.070579 -3.230961 7 8 0 0.000050 3.279952 0.001526 8 8 0 0.001018 0.067772 3.231156 9 8 0 0.000059 -3.181648 -0.001304 10 15 0 -2.440870 0.004202 0.000268 11 17 0 -3.608073 1.917691 -0.006799 12 17 0 -3.459992 -1.043325 -1.699973 13 17 0 -3.461653 -1.031916 1.706446 14 17 0 3.608063 1.917691 0.006553 15 17 0 3.460289 -1.043304 1.699812 16 17 0 3.461321 -1.031938 -1.706608 17 15 0 2.440855 0.004203 -0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2998349 0.1331225 0.1330336 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 996.3126900337 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= 12251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -623.575995020 A.U. after 13 cycles Convg = 0.5572D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12251. 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 -0.000025579 -0.000417109 -0.000000658 2 6 0.000008145 0.000279834 -0.000506962 3 6 0.000011009 0.000459106 0.000000667 4 6 0.000019094 0.000279521 0.000507277 5 6 0.000010249 -0.000565881 0.000000054 6 8 -0.000009970 0.000030690 -0.001068670 7 8 -0.000004384 0.001084342 0.000000542 8 8 -0.000001976 0.000029882 0.001068595 9 8 -0.000004734 -0.001057592 -0.000000439 10 15 -0.001512169 0.000040090 -0.000000193 11 17 0.000263164 0.000060167 0.000000110 12 17 0.000327016 -0.000080660 -0.000096420 13 17 0.000327145 -0.000080897 0.000096280 14 17 -0.000263197 0.000060123 -0.000000164 15 17 -0.000326912 -0.000080771 0.000096397 16 17 -0.000327151 -0.000080844 -0.000096130 17 15 0.001510249 0.000040001 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512169 RMS 0.000467887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001084342 RMS 0.000378925 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.57D-04 DEPred=-2.35D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.4270D+00 1.3512D-01 Trust test= 1.10D+00 RLast= 4.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02972 0.03083 0.03313 Eigenvalues --- 0.03453 0.04419 0.04438 0.04438 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04443 0.06171 Eigenvalues --- 0.06421 0.09504 0.10133 0.10208 0.10764 Eigenvalues --- 0.11439 0.11439 0.11440 0.11448 0.11454 Eigenvalues --- 0.13698 0.13704 0.13714 0.17482 0.17732 Eigenvalues --- 0.18771 0.21041 0.24973 0.24975 0.24991 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25037 1.08232 1.08769 1.08853 1.08898 RFO step: Lambda=-4.85122304D-05 EMin= 2.29999198D-03 Quartic linear search produced a step of 0.14004. Iteration 1 RMS(Cart)= 0.00699849 RMS(Int)= 0.00001475 Iteration 2 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89114 0.00056 -0.00174 0.00402 0.00229 3.89343 R2 3.88962 0.00060 -0.00175 0.00431 0.00256 3.89218 R3 3.89114 0.00056 -0.00174 0.00402 0.00229 3.89343 R4 3.89094 0.00052 -0.00173 0.00365 0.00193 3.89287 R5 4.61335 0.00060 0.00103 0.00568 0.00671 4.62006 R6 4.61335 0.00059 0.00103 0.00566 0.00669 4.62004 R7 2.21484 0.00107 0.00084 0.00064 0.00148 2.21633 R8 2.21619 0.00106 0.00082 0.00064 0.00146 2.21765 R9 2.21485 0.00107 0.00084 0.00064 0.00148 2.21633 R10 2.21391 0.00108 0.00085 0.00065 0.00150 2.21541 R11 4.23562 -0.00009 0.00109 -0.00263 -0.00154 4.23408 R12 4.23684 -0.00004 0.00129 -0.00219 -0.00090 4.23594 R13 4.23677 -0.00004 0.00129 -0.00220 -0.00091 4.23586 R14 4.23562 -0.00009 0.00109 -0.00263 -0.00154 4.23408 R15 4.23684 -0.00004 0.00129 -0.00219 -0.00090 4.23593 R16 4.23678 -0.00004 0.00129 -0.00220 -0.00091 4.23587 A1 1.57373 0.00015 0.00032 0.00272 0.00304 1.57677 A2 1.56786 -0.00016 -0.00032 -0.00273 -0.00305 1.56481 A3 1.57107 0.00001 0.00001 0.00010 0.00011 1.57118 A4 1.57068 -0.00001 0.00001 0.00002 0.00003 1.57071 A5 1.57373 0.00016 0.00032 0.00273 0.00305 1.57678 A6 1.55227 -0.00025 -0.00028 -0.00164 -0.00193 1.55034 A7 1.55229 -0.00026 -0.00028 -0.00171 -0.00199 1.55030 A8 1.56787 -0.00015 -0.00032 -0.00272 -0.00304 1.56483 A9 1.57061 0.00001 0.00000 0.00009 0.00010 1.57070 A10 1.57105 0.00000 0.00001 0.00002 0.00004 1.57108 A11 1.58930 0.00026 0.00028 0.00170 0.00199 1.59130 A12 1.58932 0.00025 0.00028 0.00164 0.00194 1.59126 A13 2.10001 -0.00032 -0.00051 -0.00082 -0.00132 2.09868 A14 2.05225 -0.00061 -0.00083 -0.00302 -0.00386 2.04839 A15 2.05311 -0.00061 -0.00083 -0.00301 -0.00385 2.04926 A16 1.73125 0.00060 0.00097 0.00311 0.00408 1.73533 A17 1.73132 0.00060 0.00097 0.00311 0.00409 1.73540 A18 1.72564 0.00076 0.00082 0.00244 0.00324 1.72888 A19 2.10001 -0.00032 -0.00051 -0.00082 -0.00133 2.09868 A20 2.05235 -0.00061 -0.00083 -0.00302 -0.00386 2.04850 A21 2.05301 -0.00061 -0.00083 -0.00301 -0.00385 2.04916 A22 1.73126 0.00060 0.00097 0.00311 0.00408 1.73534 A23 1.73131 0.00060 0.00097 0.00311 0.00408 1.73539 A24 1.72564 0.00076 0.00082 0.00244 0.00324 1.72888 A25 3.14168 0.00001 0.00001 0.00015 0.00015 3.14183 A26 3.14168 -0.00001 0.00002 -0.00028 -0.00026 3.14142 A27 3.14189 -0.00002 0.00005 -0.00055 -0.00050 3.14139 A28 3.14167 -0.00001 0.00002 -0.00026 -0.00024 3.14143 A29 3.13010 -0.00003 -0.00109 -0.00073 -0.00182 3.12829 A30 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A31 3.13011 -0.00003 -0.00109 -0.00073 -0.00182 3.12829 A32 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D1 1.57200 -0.00015 -0.00033 -0.00281 -0.00314 1.56886 D2 -2.60009 -0.00016 -0.00019 -0.00193 -0.00211 -2.60220 D3 -0.54005 -0.00015 -0.00047 -0.00371 -0.00418 -0.54424 D4 -3.13746 0.00000 -0.00001 -0.00009 -0.00010 -3.13756 D5 -1.02636 -0.00001 0.00013 0.00079 0.00093 -1.02544 D6 1.03367 0.00001 -0.00015 -0.00099 -0.00114 1.03253 D7 -1.56373 0.00015 0.00031 0.00264 0.00295 -1.56078 D8 0.54737 0.00014 0.00046 0.00352 0.00398 0.55135 D9 2.60741 0.00016 0.00017 0.00174 0.00191 2.60931 D10 0.00414 0.00000 -0.00001 -0.00008 -0.00009 0.00405 D11 2.11523 -0.00001 0.00013 0.00080 0.00094 2.11617 D12 -2.10792 0.00001 -0.00015 -0.00098 -0.00113 -2.10905 D13 0.00738 0.00000 -0.00002 -0.00016 -0.00017 0.00720 D14 2.12674 0.00009 0.00023 0.00139 0.00162 2.12836 D15 -2.11278 -0.00009 -0.00027 -0.00172 -0.00198 -2.11476 D16 2.12657 0.00009 0.00023 0.00138 0.00161 2.12817 D17 -2.03726 0.00018 0.00048 0.00293 0.00340 -2.03386 D18 0.00641 0.00000 -0.00002 -0.00018 -0.00020 0.00621 D19 -2.11296 -0.00009 -0.00027 -0.00173 -0.00199 -2.11494 D20 0.00641 0.00000 -0.00002 -0.00018 -0.00020 0.00621 D21 2.05007 -0.00018 -0.00052 -0.00329 -0.00380 2.04628 D22 -1.56470 0.00015 0.00031 0.00265 0.00296 -1.56173 D23 0.54652 0.00015 0.00046 0.00353 0.00399 0.55051 D24 2.60655 0.00016 0.00017 0.00175 0.00192 2.60847 D25 -3.13843 0.00000 -0.00001 -0.00007 -0.00008 -3.13851 D26 -1.02721 -0.00001 0.00014 0.00081 0.00095 -1.02627 D27 1.03282 0.00001 -0.00015 -0.00097 -0.00112 1.03170 D28 1.57103 -0.00016 -0.00033 -0.00280 -0.00313 1.56790 D29 -2.60094 -0.00016 -0.00019 -0.00192 -0.00210 -2.60304 D30 -0.54091 -0.00015 -0.00047 -0.00370 -0.00417 -0.54508 D31 0.00316 0.00000 -0.00001 -0.00008 -0.00009 0.00307 D32 2.11437 -0.00001 0.00013 0.00080 0.00094 2.11531 D33 -2.10878 0.00001 -0.00015 -0.00098 -0.00113 -2.10991 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.024920 0.001800 NO RMS Displacement 0.007012 0.001200 NO Predicted change in Energy=-2.813137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000029 0.045012 0.000082 2 6 0 0.000704 0.056440 2.060362 3 6 0 0.000071 -2.014640 -0.000802 4 6 0 -0.000551 0.058227 -2.060188 5 6 0 0.000067 2.105030 0.000995 6 8 0 -0.001308 0.077674 -3.232857 7 8 0 -0.000102 3.277374 0.001532 8 8 0 0.001000 0.074881 3.233046 9 8 0 -0.000111 -3.188169 -0.001294 10 15 0 -2.444288 -0.005056 0.000220 11 17 0 -3.612288 1.906993 -0.006688 12 17 0 -3.453362 -1.057853 -1.702128 13 17 0 -3.455112 -1.046778 1.708279 14 17 0 3.612342 1.906992 0.006417 15 17 0 3.453736 -1.057848 1.701920 16 17 0 3.454832 -1.046786 -1.708486 17 15 0 2.444337 -0.005055 -0.000233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060312 0.000000 3 C 2.059652 2.921946 0.000000 4 C 2.060312 4.120551 2.921960 0.000000 5 C 2.060018 2.904774 4.119670 2.904802 0.000000 6 O 3.233104 5.293262 3.850190 1.172830 3.816801 7 O 3.232363 3.822721 5.292015 3.822774 1.172345 8 O 3.233102 1.172829 3.850178 5.293260 3.816760 9 O 3.233180 3.844205 1.173529 3.844234 5.293199 10 P 2.444829 3.197804 3.164383 3.197051 3.229138 11 Cl 4.063969 4.555321 5.331826 4.547465 3.617787 12 Cl 4.004963 5.227671 3.966881 3.646333 4.983033 13 Cl 4.005988 3.644683 3.974418 5.230332 4.978652 14 Cl 4.063966 4.548314 5.331768 4.554315 3.617703 15 Cl 4.005078 3.646032 3.967684 5.227923 4.982446 16 Cl 4.005858 5.229945 3.973450 3.644780 4.979123 17 P 2.444822 3.197057 3.164312 3.197640 3.229073 6 7 8 9 10 6 O 0.000000 7 O 4.549654 0.000000 8 O 6.465904 4.549576 0.000000 9 O 4.594424 6.465543 4.594393 0.000000 10 P 4.053120 4.092480 4.054255 4.013254 0.000000 11 Cl 5.176268 3.863405 5.187327 6.245680 2.240580 12 Cl 3.943251 5.798418 6.129571 4.399548 2.241562 13 Cl 6.132535 5.792096 3.940526 4.409674 2.241521 14 Cl 5.186306 3.863641 5.177793 6.245841 6.351278 15 Cl 6.130152 5.797799 3.943197 4.400939 6.228229 16 Cl 3.941196 5.793021 6.132359 4.408703 6.229326 17 P 4.054366 4.092631 4.053440 4.013421 4.888625 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419076 0.000000 13 Cl 3.419149 3.410426 0.000000 14 Cl 7.224641 7.850707 7.846655 0.000000 15 Cl 7.851007 7.700360 6.908859 3.419088 0.000000 16 Cl 7.846344 6.908206 7.708542 3.419138 3.410424 17 P 6.351273 6.227976 6.229583 2.240580 2.241558 16 17 16 Cl 0.000000 17 P 2.241525 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 0.000020 0.052909 0.000079 2 6 0 0.000764 0.064894 2.060356 3 6 0 0.000062 -2.006742 -0.000248 4 6 0 -0.000629 0.065569 -2.060194 5 6 0 0.000058 2.112928 0.000437 6 8 0 -0.001425 0.084700 -3.232868 7 8 0 -0.000111 3.285272 0.000658 8 8 0 0.001100 0.083651 3.233035 9 8 0 -0.000120 -3.180271 -0.000424 10 15 0 -2.444297 0.002842 0.000313 11 17 0 -3.612297 1.914888 -0.007072 12 17 0 -3.453427 -1.050415 -1.701717 13 17 0 -3.455063 -1.038420 1.708687 14 17 0 3.612333 1.914892 0.005792 15 17 0 3.453784 -1.049491 1.702100 16 17 0 3.454766 -1.039348 -1.708309 17 15 0 2.444329 0.002844 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992371 0.1331818 0.1330771 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 995.9532722121 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= 12247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576026988 A.U. after 13 cycles Convg = 0.5490D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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 0.000052563 -0.000005805 0.000000059 2 6 -0.000020318 -0.000027328 0.000385777 3 6 -0.000023282 -0.000415048 -0.000000228 4 6 -0.000035852 -0.000027321 -0.000385843 5 6 -0.000021793 0.000351891 0.000000116 6 8 0.000017325 0.000083501 0.000351818 7 8 0.000009478 -0.000332407 -0.000000039 8 8 0.000007693 0.000083626 -0.000351693 9 8 0.000010171 0.000372585 0.000000288 10 15 -0.000173482 -0.000006217 -0.000001728 11 17 0.000013125 -0.000026216 0.000000773 12 17 0.000062372 -0.000004342 -0.000002409 13 17 0.000063336 -0.000005196 0.000002426 14 17 -0.000013099 -0.000026063 -0.000000707 15 17 -0.000062455 -0.000004347 0.000002538 16 17 -0.000063329 -0.000005099 -0.000002560 17 15 0.000177546 -0.000006214 0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415048 RMS 0.000152844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372587 RMS 0.000103896 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.20D-05 DEPred=-2.81D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4270D+00 6.7436D-02 Trust test= 1.14D+00 RLast= 2.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.02984 0.03096 0.03177 Eigenvalues --- 0.03491 0.04202 0.04438 0.04438 0.04441 Eigenvalues --- 0.04441 0.04442 0.04442 0.04445 0.05779 Eigenvalues --- 0.06421 0.09374 0.10131 0.10208 0.10622 Eigenvalues --- 0.11439 0.11439 0.11440 0.11446 0.11454 Eigenvalues --- 0.13696 0.13704 0.13713 0.17202 0.17757 Eigenvalues --- 0.18022 0.21492 0.24967 0.24972 0.24989 Eigenvalues --- 0.24990 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.25241 1.08766 1.08853 1.08897 1.19299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.66633081D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15635 -0.15635 Iteration 1 RMS(Cart)= 0.00413180 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89343 0.00003 0.00036 -0.00027 0.00009 3.89351 R2 3.89218 0.00004 0.00040 -0.00023 0.00017 3.89235 R3 3.89343 0.00003 0.00036 -0.00027 0.00009 3.89351 R4 3.89287 0.00002 0.00030 -0.00036 -0.00006 3.89281 R5 4.62006 0.00004 0.00105 0.00006 0.00111 4.62116 R6 4.62004 0.00004 0.00105 0.00011 0.00115 4.62119 R7 2.21633 -0.00035 0.00023 -0.00036 -0.00012 2.21620 R8 2.21765 -0.00037 0.00023 -0.00038 -0.00015 2.21750 R9 2.21633 -0.00035 0.00023 -0.00036 -0.00012 2.21620 R10 2.21541 -0.00033 0.00024 -0.00034 -0.00010 2.21531 R11 4.23408 -0.00003 -0.00024 -0.00030 -0.00055 4.23354 R12 4.23594 -0.00002 -0.00014 -0.00027 -0.00041 4.23553 R13 4.23586 -0.00002 -0.00014 -0.00027 -0.00041 4.23545 R14 4.23408 -0.00003 -0.00024 -0.00030 -0.00054 4.23354 R15 4.23593 -0.00002 -0.00014 -0.00026 -0.00041 4.23553 R16 4.23587 -0.00002 -0.00014 -0.00027 -0.00041 4.23546 A1 1.57677 0.00005 0.00048 0.00075 0.00123 1.57800 A2 1.56481 -0.00005 -0.00048 -0.00075 -0.00123 1.56358 A3 1.57118 -0.00001 0.00002 -0.00005 -0.00003 1.57115 A4 1.57071 0.00002 0.00000 0.00010 0.00010 1.57082 A5 1.57678 0.00005 0.00048 0.00075 0.00123 1.57801 A6 1.55034 -0.00018 -0.00030 -0.00104 -0.00134 1.54900 A7 1.55030 -0.00015 -0.00031 -0.00090 -0.00121 1.54908 A8 1.56483 -0.00005 -0.00048 -0.00075 -0.00123 1.56360 A9 1.57070 -0.00002 0.00002 -0.00006 -0.00004 1.57066 A10 1.57108 0.00002 0.00001 0.00010 0.00011 1.57119 A11 1.59130 0.00015 0.00031 0.00090 0.00122 1.59251 A12 1.59126 0.00018 0.00030 0.00103 0.00134 1.59260 A13 2.09868 0.00006 -0.00021 0.00052 0.00031 2.09899 A14 2.04839 -0.00012 -0.00060 -0.00057 -0.00117 2.04722 A15 2.04926 -0.00012 -0.00060 -0.00059 -0.00119 2.04807 A16 1.73533 0.00004 0.00064 0.00027 0.00091 1.73624 A17 1.73540 0.00004 0.00064 0.00027 0.00091 1.73631 A18 1.72888 0.00017 0.00051 0.00024 0.00074 1.72962 A19 2.09868 0.00006 -0.00021 0.00052 0.00031 2.09899 A20 2.04850 -0.00012 -0.00060 -0.00057 -0.00117 2.04732 A21 2.04916 -0.00012 -0.00060 -0.00059 -0.00119 2.04797 A22 1.73534 0.00004 0.00064 0.00027 0.00091 1.73625 A23 1.73539 0.00004 0.00064 0.00027 0.00091 1.73630 A24 1.72888 0.00017 0.00051 0.00024 0.00075 1.72963 A25 3.14183 -0.00001 0.00002 -0.00039 -0.00037 3.14146 A26 3.14142 0.00002 -0.00004 0.00060 0.00056 3.14198 A27 3.14139 0.00004 -0.00008 0.00110 0.00102 3.14241 A28 3.14143 0.00002 -0.00004 0.00056 0.00052 3.14195 A29 3.12829 -0.00015 -0.00028 -0.00398 -0.00426 3.12402 A30 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A31 3.12829 -0.00015 -0.00028 -0.00397 -0.00426 3.12403 A32 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D1 1.56886 -0.00005 -0.00049 -0.00085 -0.00134 1.56752 D2 -2.60220 -0.00007 -0.00033 -0.00051 -0.00084 -2.60304 D3 -0.54424 -0.00004 -0.00065 -0.00116 -0.00182 -0.54605 D4 -3.13756 0.00000 -0.00002 -0.00010 -0.00011 -3.13767 D5 -1.02544 -0.00001 0.00014 0.00024 0.00039 -1.02505 D6 1.03253 0.00001 -0.00018 -0.00041 -0.00059 1.03194 D7 -1.56078 0.00005 0.00046 0.00066 0.00112 -1.55966 D8 0.55135 0.00004 0.00062 0.00100 0.00162 0.55297 D9 2.60931 0.00007 0.00030 0.00034 0.00064 2.60995 D10 0.00405 0.00000 -0.00001 -0.00009 -0.00011 0.00394 D11 2.11617 -0.00001 0.00015 0.00024 0.00039 2.11656 D12 -2.10905 0.00001 -0.00018 -0.00041 -0.00059 -2.10964 D13 0.00720 0.00000 -0.00003 -0.00017 -0.00020 0.00701 D14 2.12836 0.00005 0.00025 0.00057 0.00082 2.12918 D15 -2.11476 -0.00005 -0.00031 -0.00089 -0.00119 -2.11596 D16 2.12817 0.00005 0.00025 0.00057 0.00082 2.12899 D17 -2.03386 0.00011 0.00053 0.00130 0.00183 -2.03203 D18 0.00621 0.00000 -0.00003 -0.00015 -0.00018 0.00603 D19 -2.11494 -0.00005 -0.00031 -0.00089 -0.00120 -2.11614 D20 0.00621 0.00000 -0.00003 -0.00015 -0.00018 0.00603 D21 2.04628 -0.00011 -0.00059 -0.00161 -0.00220 2.04408 D22 -1.56173 0.00005 0.00046 0.00067 0.00114 -1.56060 D23 0.55051 0.00004 0.00062 0.00101 0.00163 0.55214 D24 2.60847 0.00006 0.00030 0.00036 0.00066 2.60913 D25 -3.13851 0.00000 -0.00001 -0.00007 -0.00009 -3.13860 D26 -1.02627 -0.00001 0.00015 0.00026 0.00041 -1.02586 D27 1.03170 0.00001 -0.00018 -0.00039 -0.00057 1.03113 D28 1.56790 -0.00005 -0.00049 -0.00082 -0.00131 1.56659 D29 -2.60304 -0.00006 -0.00033 -0.00049 -0.00082 -2.60386 D30 -0.54508 -0.00004 -0.00065 -0.00114 -0.00179 -0.54687 D31 0.00307 0.00000 -0.00001 -0.00008 -0.00009 0.00298 D32 2.11531 -0.00001 0.00015 0.00026 0.00041 2.11572 D33 -2.10991 0.00001 -0.00018 -0.00039 -0.00057 -2.11048 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.016876 0.001800 NO RMS Displacement 0.004134 0.001200 NO Predicted change in Energy=-2.560438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000063 0.046145 0.000081 2 6 0 0.000493 0.060111 2.060392 3 6 0 -0.000153 -2.013599 -0.000792 4 6 0 -0.000827 0.061883 -2.060217 5 6 0 -0.000148 2.106131 0.000991 6 8 0 -0.000556 0.086596 -3.232721 7 8 0 0.000228 3.278421 0.001530 8 8 0 0.001214 0.083811 3.232915 9 8 0 0.000252 -3.187047 -0.001271 10 15 0 -2.444899 -0.007058 0.000245 11 17 0 -3.615783 1.902888 -0.006441 12 17 0 -3.450184 -1.062285 -1.702557 13 17 0 -3.451870 -1.051550 1.708605 14 17 0 3.615677 1.902886 0.006190 15 17 0 3.450400 -1.062305 1.702329 16 17 0 3.451429 -1.051533 -1.708835 17 15 0 2.444789 -0.007059 -0.000264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060358 0.000000 3 C 2.059744 2.923824 0.000000 4 C 2.060359 4.120610 2.923843 0.000000 5 C 2.059986 2.902987 4.119730 2.903021 0.000000 6 O 3.233056 5.293180 3.854372 1.172764 3.812534 7 O 3.232277 3.820528 5.292021 3.820592 1.172291 8 O 3.233054 1.172763 3.854347 5.293178 3.812494 9 O 3.233192 3.846361 1.173448 3.846402 5.293178 10 P 2.445415 3.198228 3.162751 3.197459 3.231466 11 Cl 4.064600 4.554677 5.330261 4.546999 3.621351 12 Cl 4.003864 5.227497 3.962792 3.645509 4.984343 13 Cl 4.004867 3.643948 3.970129 5.230052 4.980088 14 Cl 4.064615 4.548089 5.330396 4.553947 3.621536 15 Cl 4.003998 3.645529 3.963823 5.227956 4.983956 16 Cl 4.004758 5.229893 3.969433 3.644343 4.980736 17 P 2.445431 3.197718 3.162901 3.198312 3.231608 6 7 8 9 10 6 O 0.000000 7 O 4.544021 0.000000 8 O 6.465637 4.543940 0.000000 9 O 4.599892 6.465469 4.599835 0.000000 10 P 4.054091 4.095488 4.054859 4.011371 0.000000 11 Cl 5.174714 3.868810 5.185088 6.243651 2.240292 12 Cl 3.944777 5.800947 6.130625 4.394826 2.241347 13 Cl 6.133812 5.794803 3.941618 4.404676 2.241305 14 Cl 5.183300 3.868280 5.175435 6.243298 6.354408 15 Cl 6.130562 5.799854 3.943750 4.395487 6.226169 16 Cl 3.941290 5.795225 6.133016 4.403046 6.227244 17 P 4.054289 4.095151 4.053735 4.010996 4.889688 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.420011 0.000000 13 Cl 3.420081 3.411179 0.000000 14 Cl 7.231471 7.851015 7.847109 0.000000 15 Cl 7.851319 7.694888 6.902281 3.420023 0.000000 16 Cl 7.846797 6.901624 7.702884 3.420070 3.411181 17 P 6.354405 6.225914 6.227502 2.240292 2.241343 16 17 16 Cl 0.000000 17 P 2.241309 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 -0.000043 0.055121 0.000095 2 6 0 0.000513 0.069087 2.060405 3 6 0 -0.000132 -2.004622 -0.000778 4 6 0 -0.000807 0.070859 -2.060204 5 6 0 -0.000128 2.115107 0.001004 6 8 0 -0.000536 0.095572 -3.232708 7 8 0 0.000248 3.287398 0.001543 8 8 0 0.001234 0.092788 3.232929 9 8 0 0.000273 -3.178071 -0.001258 10 15 0 -2.444879 0.001918 0.000259 11 17 0 -3.615763 1.911864 -0.006428 12 17 0 -3.450164 -1.053309 -1.702543 13 17 0 -3.451850 -1.042574 1.708618 14 17 0 3.615697 1.911862 0.006204 15 17 0 3.450420 -1.053328 1.702342 16 17 0 3.451449 -1.042556 -1.708822 17 15 0 2.444809 0.001918 -0.000251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991520 0.1332216 0.1331110 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 995.9767526554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576029972 A.U. after 12 cycles Convg = 0.9932D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000114751 -0.000190112 -0.000000175 2 6 0.000049627 0.000133852 0.000185800 3 6 0.000051294 -0.000220372 0.000000239 4 6 0.000071599 0.000134568 -0.000185858 5 6 0.000048139 0.000160338 0.000000117 6 8 -0.000033349 -0.000023503 0.000179507 7 8 -0.000020966 -0.000166028 -0.000000091 8 8 -0.000020540 -0.000023007 -0.000179447 9 8 -0.000022401 0.000199579 0.000000012 10 15 0.000128084 0.000012904 0.000000246 11 17 -0.000047958 -0.000012816 0.000000473 12 17 -0.000011687 -0.000000597 -0.000001730 13 17 -0.000011225 -0.000001854 0.000001669 14 17 0.000047896 -0.000013136 -0.000000500 15 17 0.000011749 -0.000000744 0.000001457 16 17 0.000011336 -0.000001870 -0.000001328 17 15 -0.000136846 0.000012797 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220372 RMS 0.000090481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199587 RMS 0.000057530 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.98D-06 DEPred=-2.56D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 9.97D-03 DXNew= 1.4270D+00 2.9905D-02 Trust test= 1.17D+00 RLast= 9.97D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.02401 0.02983 0.03096 Eigenvalues --- 0.03504 0.03942 0.04438 0.04439 0.04441 Eigenvalues --- 0.04441 0.04442 0.04442 0.04822 0.05784 Eigenvalues --- 0.06420 0.10130 0.10203 0.10331 0.10805 Eigenvalues --- 0.11439 0.11439 0.11440 0.11453 0.11454 Eigenvalues --- 0.13685 0.13704 0.13711 0.16719 0.17746 Eigenvalues --- 0.18253 0.22515 0.24963 0.24974 0.24988 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26547 1.08762 1.08853 1.08894 1.11661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.63769137D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10626 -0.05584 -0.05043 Iteration 1 RMS(Cart)= 0.00272650 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89351 0.00001 0.00012 -0.00004 0.00008 3.89360 R2 3.89235 0.00002 0.00015 0.00007 0.00022 3.89257 R3 3.89351 0.00001 0.00012 -0.00004 0.00008 3.89360 R4 3.89281 -0.00001 0.00009 -0.00016 -0.00007 3.89274 R5 4.62116 -0.00006 0.00046 -0.00050 -0.00004 4.62112 R6 4.62119 -0.00007 0.00046 -0.00058 -0.00012 4.62108 R7 2.21620 -0.00018 0.00006 -0.00020 -0.00014 2.21607 R8 2.21750 -0.00020 0.00006 -0.00022 -0.00016 2.21733 R9 2.21620 -0.00018 0.00006 -0.00020 -0.00014 2.21607 R10 2.21531 -0.00017 0.00007 -0.00018 -0.00011 2.21519 R11 4.23354 0.00001 -0.00014 0.00011 -0.00002 4.23352 R12 4.23553 0.00001 -0.00009 0.00007 -0.00002 4.23551 R13 4.23545 0.00001 -0.00009 0.00007 -0.00002 4.23543 R14 4.23354 0.00001 -0.00014 0.00011 -0.00002 4.23352 R15 4.23553 0.00001 -0.00009 0.00007 -0.00002 4.23550 R16 4.23546 0.00001 -0.00009 0.00007 -0.00002 4.23544 A1 1.57800 0.00005 0.00028 0.00095 0.00124 1.57924 A2 1.56358 -0.00005 -0.00028 -0.00096 -0.00124 1.56234 A3 1.57115 0.00004 0.00000 0.00015 0.00015 1.57130 A4 1.57082 -0.00003 0.00001 -0.00010 -0.00009 1.57073 A5 1.57801 0.00005 0.00028 0.00096 0.00124 1.57925 A6 1.54900 -0.00003 -0.00024 -0.00046 -0.00070 1.54830 A7 1.54908 -0.00009 -0.00023 -0.00069 -0.00092 1.54816 A8 1.56360 -0.00005 -0.00028 -0.00095 -0.00124 1.56236 A9 1.57066 0.00004 0.00000 0.00017 0.00017 1.57083 A10 1.57119 -0.00004 0.00001 -0.00012 -0.00010 1.57109 A11 1.59251 0.00009 0.00023 0.00069 0.00092 1.59343 A12 1.59260 0.00003 0.00024 0.00046 0.00070 1.59330 A13 2.09899 0.00011 -0.00003 0.00066 0.00063 2.09962 A14 2.04722 0.00000 -0.00032 -0.00022 -0.00054 2.04668 A15 2.04807 0.00000 -0.00032 -0.00023 -0.00055 2.04752 A16 1.73624 -0.00007 0.00030 -0.00010 0.00020 1.73644 A17 1.73631 -0.00007 0.00030 -0.00010 0.00020 1.73652 A18 1.72962 0.00001 0.00024 -0.00008 0.00016 1.72979 A19 2.09899 0.00011 -0.00003 0.00066 0.00063 2.09962 A20 2.04732 0.00000 -0.00032 -0.00022 -0.00054 2.04678 A21 2.04797 0.00000 -0.00032 -0.00023 -0.00055 2.04742 A22 1.73625 -0.00007 0.00030 -0.00010 0.00020 1.73645 A23 1.73630 -0.00007 0.00030 -0.00010 0.00020 1.73651 A24 1.72963 0.00001 0.00024 -0.00008 0.00016 1.72978 A25 3.14146 0.00004 -0.00003 0.00098 0.00095 3.14242 A26 3.14198 -0.00005 0.00005 -0.00105 -0.00100 3.14098 A27 3.14241 -0.00007 0.00008 -0.00153 -0.00145 3.14096 A28 3.14195 -0.00005 0.00004 -0.00098 -0.00094 3.14102 A29 3.12402 0.00003 -0.00054 -0.00004 -0.00058 3.12344 A30 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A31 3.12403 0.00003 -0.00054 -0.00005 -0.00059 3.12344 A32 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 1.56752 -0.00005 -0.00030 -0.00106 -0.00136 1.56616 D2 -2.60304 -0.00005 -0.00020 -0.00081 -0.00101 -2.60405 D3 -0.54605 -0.00004 -0.00040 -0.00131 -0.00172 -0.54777 D4 -3.13767 0.00000 -0.00002 -0.00011 -0.00013 -3.13780 D5 -1.02505 0.00000 0.00009 0.00014 0.00023 -1.02482 D6 1.03194 0.00000 -0.00012 -0.00036 -0.00048 1.03145 D7 -1.55966 0.00005 0.00027 0.00084 0.00111 -1.55855 D8 0.55297 0.00004 0.00037 0.00109 0.00147 0.55443 D9 2.60995 0.00005 0.00016 0.00059 0.00075 2.61071 D10 0.00394 0.00000 -0.00002 -0.00011 -0.00013 0.00381 D11 2.11656 0.00000 0.00009 0.00014 0.00023 2.11679 D12 -2.10964 0.00000 -0.00012 -0.00036 -0.00048 -2.11012 D13 0.00701 0.00000 -0.00003 -0.00021 -0.00024 0.00677 D14 2.12918 0.00002 0.00017 0.00029 0.00046 2.12963 D15 -2.11596 -0.00002 -0.00023 -0.00070 -0.00092 -2.11688 D16 2.12899 0.00002 0.00017 0.00028 0.00045 2.12944 D17 -2.03203 0.00004 0.00037 0.00078 0.00114 -2.03088 D18 0.00603 0.00000 -0.00003 -0.00021 -0.00023 0.00579 D19 -2.11614 -0.00002 -0.00023 -0.00070 -0.00092 -2.11706 D20 0.00603 0.00000 -0.00003 -0.00020 -0.00023 0.00580 D21 2.04408 -0.00005 -0.00042 -0.00119 -0.00161 2.04247 D22 -1.56060 0.00005 0.00027 0.00086 0.00113 -1.55946 D23 0.55214 0.00005 0.00037 0.00112 0.00149 0.55364 D24 2.60913 0.00005 0.00017 0.00061 0.00078 2.60991 D25 -3.13860 0.00000 -0.00001 -0.00009 -0.00011 -3.13870 D26 -1.02586 0.00000 0.00009 0.00016 0.00025 -1.02560 D27 1.03113 0.00000 -0.00012 -0.00035 -0.00046 1.03067 D28 1.56659 -0.00005 -0.00030 -0.00105 -0.00135 1.56523 D29 -2.60386 -0.00005 -0.00019 -0.00080 -0.00099 -2.60485 D30 -0.54687 -0.00005 -0.00040 -0.00130 -0.00171 -0.54858 D31 0.00298 0.00000 -0.00001 -0.00010 -0.00011 0.00287 D32 2.11572 0.00000 0.00009 0.00016 0.00025 2.11597 D33 -2.11048 0.00000 -0.00012 -0.00035 -0.00047 -2.11094 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009934 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-9.650442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000098 0.046858 0.000081 2 6 0 0.000869 0.063381 2.060417 3 6 0 0.000241 -2.013001 -0.000784 4 6 0 -0.000353 0.065146 -2.060241 5 6 0 0.000232 2.106808 0.000989 6 8 0 -0.001622 0.091817 -3.232629 7 8 0 -0.000367 3.279038 0.001529 8 8 0 0.000612 0.089068 3.232826 9 8 0 -0.000399 -3.186363 -0.001261 10 15 0 -2.444673 -0.008329 0.000204 11 17 0 -3.618297 1.899922 -0.006255 12 17 0 -3.447972 -1.065025 -1.702843 13 17 0 -3.449691 -1.054721 1.708536 14 17 0 3.618474 1.899919 0.006029 15 17 0 3.448470 -1.065075 1.702591 16 17 0 3.449531 -1.054677 -1.708784 17 15 0 2.444844 -0.008328 -0.000227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060402 0.000000 3 C 2.059859 2.925732 0.000000 4 C 2.060403 4.120658 2.925757 0.000000 5 C 2.059951 2.901179 4.119810 2.901216 0.000000 6 O 3.233023 5.293123 3.856823 1.172693 3.810050 7 O 3.232181 3.818308 5.292040 3.818376 1.172230 8 O 3.233021 1.172691 3.856804 5.293121 3.809993 9 O 3.233220 3.848551 1.173362 3.848598 5.293171 10 P 2.445394 3.198483 3.161696 3.197739 3.232858 11 Cl 4.065301 4.554380 5.329617 4.546954 3.624446 12 Cl 4.003176 5.227803 3.960535 3.645696 4.985347 13 Cl 4.004165 3.644219 3.967632 5.230269 4.981260 14 Cl 4.065282 4.547576 5.329409 4.553215 3.624155 15 Cl 4.003274 3.645189 3.961102 5.227875 4.984640 16 Cl 4.004022 5.229742 3.966516 3.644067 4.981564 17 P 2.445369 3.197563 3.161455 3.198131 3.232635 6 7 8 9 10 6 O 0.000000 7 O 4.540722 0.000000 8 O 6.465456 4.540616 0.000000 9 O 4.603065 6.465401 4.603017 0.000000 10 P 4.053362 4.096513 4.054474 4.009287 0.000000 11 Cl 5.172918 3.871878 5.183372 6.241755 2.240281 12 Cl 3.944092 5.801874 6.130701 4.391039 2.241335 13 Cl 6.133420 5.795962 3.941612 4.400558 2.241293 14 Cl 5.182975 3.872725 5.174971 6.242319 6.356351 15 Cl 6.131715 5.801672 3.944793 4.392911 6.224466 16 Cl 3.942969 5.797245 6.133735 4.400197 6.225522 17 P 4.055077 4.097052 4.054182 4.009877 4.889518 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.420283 0.000000 13 Cl 3.420359 3.411395 0.000000 14 Cl 7.236782 7.851483 7.847763 0.000000 15 Cl 7.851787 7.691417 6.898171 3.420294 0.000000 16 Cl 7.847449 6.897513 7.699178 3.420346 3.411391 17 P 6.356346 6.224210 6.225781 2.240280 2.241331 16 17 16 Cl 0.000000 17 P 2.241296 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 0.000066 0.056568 0.000072 2 6 0 0.000909 0.073923 2.060401 3 6 0 0.000212 -2.003290 0.000038 4 6 0 -0.000455 0.074025 -2.060256 5 6 0 0.000200 2.116519 0.000149 6 8 0 -0.001765 0.100224 -3.232655 7 8 0 -0.000400 3.288749 0.000216 8 8 0 0.000693 0.100084 3.232800 9 8 0 -0.000427 -3.176652 0.000035 10 15 0 -2.444705 0.001380 0.000302 11 17 0 -3.618330 1.909628 -0.006886 12 17 0 -3.448061 -1.056003 -1.702284 13 17 0 -3.449662 -1.044323 1.709091 14 17 0 3.618442 1.909635 0.005147 15 17 0 3.448499 -1.054674 1.702912 16 17 0 3.449441 -1.045653 -1.708467 17 15 0 2.444813 0.001384 -0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991234 0.1332438 0.1331298 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 995.9973714967 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030718 A.U. after 12 cycles Convg = 0.8782D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000179184 0.000000400 0.000000098 2 6 -0.000086914 -0.000015941 0.000025462 3 6 -0.000081099 -0.000038404 -0.000000148 4 6 -0.000099823 -0.000016790 -0.000025520 5 6 -0.000076326 0.000020791 0.000000042 6 8 0.000045768 0.000014626 0.000031942 7 8 0.000033267 -0.000027043 -0.000000029 8 8 0.000037034 0.000014149 -0.000031837 9 8 0.000035391 0.000041013 0.000000070 10 15 0.000173155 0.000005352 -0.000001806 11 17 -0.000045080 -0.000013601 0.000000945 12 17 -0.000030299 0.000006163 0.000002950 13 17 -0.000029066 0.000005252 -0.000002646 14 17 0.000045110 -0.000013095 -0.000000784 15 17 0.000030076 0.000006229 -0.000002499 16 17 0.000029073 0.000005383 0.000002187 17 15 -0.000159452 0.000005516 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179184 RMS 0.000052399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101859 RMS 0.000038262 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.46D-07 DEPred=-9.65D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 6.62D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.01837 0.02979 0.03092 Eigenvalues --- 0.03510 0.03910 0.04438 0.04439 0.04441 Eigenvalues --- 0.04442 0.04442 0.04446 0.04975 0.06420 Eigenvalues --- 0.08398 0.09779 0.10130 0.10233 0.10674 Eigenvalues --- 0.11439 0.11439 0.11440 0.11447 0.11454 Eigenvalues --- 0.13684 0.13704 0.13709 0.16372 0.17730 Eigenvalues --- 0.18713 0.21973 0.24172 0.24961 0.24984 Eigenvalues --- 0.24987 0.24988 0.25000 0.25000 0.25000 Eigenvalues --- 0.28325 1.08640 1.08853 1.08875 1.09635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.82363810D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86851 0.36192 -0.29329 0.06286 Iteration 1 RMS(Cart)= 0.00105717 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89360 -0.00001 -0.00013 0.00020 0.00007 3.89367 R2 3.89257 0.00000 -0.00015 0.00029 0.00014 3.89271 R3 3.89360 -0.00001 -0.00013 0.00020 0.00007 3.89367 R4 3.89274 -0.00001 -0.00013 0.00015 0.00002 3.89277 R5 4.62112 -0.00007 -0.00016 -0.00048 -0.00065 4.62048 R6 4.62108 -0.00006 -0.00014 -0.00043 -0.00057 4.62051 R7 2.21607 -0.00003 -0.00010 0.00002 -0.00008 2.21598 R8 2.21733 -0.00004 -0.00011 0.00001 -0.00010 2.21723 R9 2.21607 -0.00003 -0.00010 0.00002 -0.00008 2.21598 R10 2.21519 -0.00003 -0.00010 0.00003 -0.00007 2.21512 R11 4.23352 0.00001 -0.00003 0.00021 0.00019 4.23371 R12 4.23551 0.00001 -0.00003 0.00018 0.00015 4.23566 R13 4.23543 0.00001 -0.00003 0.00018 0.00015 4.23558 R14 4.23352 0.00001 -0.00003 0.00022 0.00019 4.23371 R15 4.23550 0.00001 -0.00003 0.00018 0.00015 4.23565 R16 4.23544 0.00001 -0.00003 0.00018 0.00015 4.23559 A1 1.57924 0.00000 -0.00007 0.00049 0.00042 1.57965 A2 1.56234 0.00000 0.00007 -0.00049 -0.00042 1.56192 A3 1.57130 -0.00006 -0.00004 -0.00008 -0.00012 1.57118 A4 1.57073 0.00006 0.00003 0.00011 0.00014 1.57087 A5 1.57925 0.00000 -0.00007 0.00049 0.00042 1.57967 A6 1.54830 -0.00006 -0.00010 -0.00030 -0.00040 1.54790 A7 1.54816 0.00004 -0.00003 -0.00014 -0.00017 1.54799 A8 1.56236 0.00000 0.00007 -0.00049 -0.00042 1.56195 A9 1.57083 -0.00005 -0.00004 -0.00007 -0.00011 1.57072 A10 1.57109 0.00005 0.00004 0.00009 0.00013 1.57122 A11 1.59343 -0.00003 0.00003 0.00014 0.00018 1.59361 A12 1.59330 0.00006 0.00009 0.00030 0.00039 1.59369 A13 2.09962 0.00009 0.00007 0.00046 0.00054 2.10015 A14 2.04668 0.00004 0.00004 0.00000 0.00004 2.04672 A15 2.04752 0.00004 0.00004 -0.00003 0.00002 2.04753 A16 1.73644 -0.00008 -0.00007 -0.00021 -0.00028 1.73616 A17 1.73652 -0.00008 -0.00007 -0.00021 -0.00029 1.73623 A18 1.72979 -0.00005 -0.00005 -0.00014 -0.00019 1.72959 A19 2.09962 0.00009 0.00007 0.00046 0.00053 2.10015 A20 2.04678 0.00004 0.00004 -0.00001 0.00004 2.04682 A21 2.04742 0.00004 0.00004 -0.00002 0.00002 2.04743 A22 1.73645 -0.00008 -0.00007 -0.00021 -0.00028 1.73617 A23 1.73651 -0.00008 -0.00007 -0.00021 -0.00029 1.73622 A24 1.72978 -0.00004 -0.00005 -0.00014 -0.00019 1.72959 A25 3.14242 -0.00008 -0.00022 -0.00087 -0.00109 3.14133 A26 3.14098 0.00008 0.00028 0.00073 0.00101 3.14198 A27 3.14096 0.00010 0.00046 0.00078 0.00123 3.14219 A28 3.14102 0.00007 0.00026 0.00069 0.00094 3.14196 A29 3.12344 -0.00003 -0.00079 0.00039 -0.00040 3.12304 A30 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A31 3.12344 -0.00003 -0.00079 0.00040 -0.00039 3.12305 A32 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 1.56616 -0.00001 0.00007 -0.00061 -0.00054 1.56562 D2 -2.60405 -0.00001 0.00007 -0.00048 -0.00041 -2.60446 D3 -0.54777 0.00000 0.00007 -0.00071 -0.00064 -0.54841 D4 -3.13780 0.00000 0.00000 -0.00012 -0.00012 -3.13792 D5 -1.02482 0.00000 0.00000 0.00001 0.00001 -1.02482 D6 1.03145 0.00000 0.00000 -0.00022 -0.00022 1.03124 D7 -1.55855 0.00000 -0.00007 0.00037 0.00030 -1.55825 D8 0.55443 0.00000 -0.00007 0.00049 0.00042 0.55486 D9 2.61071 0.00001 -0.00007 0.00027 0.00020 2.61091 D10 0.00381 0.00000 0.00000 -0.00012 -0.00012 0.00369 D11 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 D12 -2.11012 0.00000 0.00000 -0.00022 -0.00022 -2.11034 D13 0.00677 0.00000 0.00000 -0.00021 -0.00022 0.00655 D14 2.12963 0.00000 0.00003 0.00000 0.00003 2.12966 D15 -2.11688 -0.00001 -0.00003 -0.00040 -0.00043 -2.11731 D16 2.12944 0.00000 0.00003 0.00000 0.00003 2.12948 D17 -2.03088 0.00001 0.00006 0.00022 0.00028 -2.03061 D18 0.00579 0.00000 0.00000 -0.00019 -0.00019 0.00561 D19 -2.11706 -0.00001 -0.00003 -0.00040 -0.00043 -2.11750 D20 0.00580 0.00000 0.00000 -0.00019 -0.00019 0.00561 D21 2.04247 -0.00001 -0.00006 -0.00059 -0.00065 2.04182 D22 -1.55946 0.00000 -0.00007 0.00039 0.00032 -1.55914 D23 0.55364 0.00000 -0.00007 0.00051 0.00044 0.55408 D24 2.60991 0.00000 -0.00007 0.00029 0.00022 2.61013 D25 -3.13870 0.00000 0.00000 -0.00009 -0.00009 -3.13880 D26 -1.02560 0.00000 0.00000 0.00003 0.00003 -1.02558 D27 1.03067 0.00000 0.00000 -0.00019 -0.00019 1.03048 D28 1.56523 0.00000 0.00007 -0.00058 -0.00051 1.56473 D29 -2.60485 0.00000 0.00007 -0.00046 -0.00039 -2.60524 D30 -0.54858 0.00000 0.00007 -0.00068 -0.00061 -0.54918 D31 0.00287 0.00000 0.00000 -0.00009 -0.00009 0.00277 D32 2.11597 0.00000 0.00000 0.00003 0.00003 2.11600 D33 -2.11094 0.00000 0.00000 -0.00019 -0.00019 -2.11114 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003675 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-3.953860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000060 0.047104 0.000079 2 6 0 0.000443 0.064492 2.060445 3 6 0 -0.000150 -2.012828 -0.000776 4 6 0 -0.000757 0.066240 -2.060272 5 6 0 -0.000146 2.107067 0.000980 6 8 0 -0.000729 0.093758 -3.232597 7 8 0 0.000238 3.279258 0.001514 8 8 0 0.001323 0.091013 3.232792 9 8 0 0.000258 -3.186137 -0.001246 10 15 0 -2.444474 -0.008765 0.000206 11 17 0 -3.619709 1.898613 -0.006024 12 17 0 -3.447593 -1.065778 -1.702851 13 17 0 -3.449252 -1.055835 1.708367 14 17 0 3.619606 1.898612 0.005832 15 17 0 3.447809 -1.065851 1.702589 16 17 0 3.448823 -1.055761 -1.708630 17 15 0 2.444369 -0.008765 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060439 0.000000 3 C 2.059932 2.926413 0.000000 4 C 2.060440 4.120717 2.926439 0.000000 5 C 2.059964 2.900605 4.119896 2.900644 0.000000 6 O 3.233013 5.293123 3.857767 1.172648 3.809125 7 O 3.232155 3.817580 5.292087 3.817650 1.172191 8 O 3.233011 1.172647 3.857734 5.293122 3.809080 9 O 3.233241 3.849307 1.173309 3.849356 5.293205 10 P 2.445052 3.198057 3.160853 3.197334 3.232876 11 Cl 4.065708 4.554096 5.329222 4.546904 3.625568 12 Cl 4.002994 5.227702 3.959651 3.645531 4.985467 13 Cl 4.003953 3.644103 3.966524 5.230086 4.981511 14 Cl 4.065722 4.547941 5.329356 4.553395 3.625752 15 Cl 4.003125 3.645554 3.960636 5.228131 4.985105 16 Cl 4.003847 5.229935 3.965873 3.644467 4.982132 17 P 2.445067 3.197580 3.161003 3.198131 3.233017 6 7 8 9 10 6 O 0.000000 7 O 4.539481 0.000000 8 O 6.465389 4.539391 0.000000 9 O 4.604274 6.465396 4.604206 0.000000 10 P 4.053815 4.097281 4.054810 4.009041 0.000000 11 Cl 5.173518 3.874307 5.183552 6.241703 2.240380 12 Cl 3.945316 5.802735 6.131375 4.390793 2.241412 13 Cl 6.134084 5.797012 3.942790 4.400009 2.241371 14 Cl 5.181867 3.873761 5.174230 6.241346 6.356979 15 Cl 6.131326 5.801670 3.944378 4.391386 6.223707 16 Cl 3.942496 5.797390 6.133352 4.398439 6.224731 17 P 4.054283 4.096935 4.053499 4.008662 4.888843 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.420008 0.000000 13 Cl 3.420080 3.411233 0.000000 14 Cl 7.239324 7.851911 7.848320 0.000000 15 Cl 7.852210 7.690487 6.897070 3.420020 0.000000 16 Cl 7.848015 6.896426 7.698006 3.420069 3.411234 17 P 6.356977 6.223457 6.224983 2.240381 2.241409 16 17 16 Cl 0.000000 17 P 2.241375 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 -0.000041 0.057076 0.000093 2 6 0 0.000463 0.074465 2.060459 3 6 0 -0.000131 -2.002856 -0.000762 4 6 0 -0.000738 0.076212 -2.060257 5 6 0 -0.000126 2.117040 0.000994 6 8 0 -0.000710 0.103730 -3.232583 7 8 0 0.000258 3.289231 0.001528 8 8 0 0.001342 0.100985 3.232806 9 8 0 0.000276 -3.176165 -0.001232 10 15 0 -2.444455 0.001208 0.000220 11 17 0 -3.619689 1.908585 -0.006009 12 17 0 -3.447574 -1.055805 -1.702837 13 17 0 -3.449232 -1.045862 1.708381 14 17 0 3.619625 1.908584 0.005847 15 17 0 3.447828 -1.055880 1.702603 16 17 0 3.448842 -1.045790 -1.708616 17 15 0 2.444388 0.001207 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991399 0.1332448 0.1331311 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 996.0035881551 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031004 A.U. after 12 cycles Convg = 0.4799D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000109995 0.000052249 0.000000235 2 6 0.000058066 -0.000052550 -0.000053540 3 6 0.000051247 0.000053511 0.000000057 4 6 0.000053523 -0.000052100 0.000053408 5 6 0.000048397 -0.000051224 -0.000000204 6 8 -0.000022879 0.000019892 -0.000042020 7 8 -0.000021166 0.000042295 0.000000039 8 8 -0.000026457 0.000020170 0.000042107 9 8 -0.000022398 -0.000040399 -0.000000018 10 15 0.000050831 0.000002557 -0.000001425 11 17 -0.000014374 -0.000011026 0.000000806 12 17 -0.000011963 0.000006913 0.000003931 13 17 -0.000010909 0.000005894 -0.000003585 14 17 0.000014404 -0.000011338 -0.000000789 15 17 0.000011936 0.000006846 -0.000004130 16 17 0.000011008 0.000005926 0.000003889 17 15 -0.000059271 0.000002382 0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109995 RMS 0.000034351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059299 RMS 0.000022329 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.86D-07 DEPred=-3.95D-07 R= 7.23D-01 Trust test= 7.23D-01 RLast= 3.39D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.01833 0.02976 0.03089 Eigenvalues --- 0.03511 0.03833 0.04438 0.04439 0.04441 Eigenvalues --- 0.04442 0.04442 0.04447 0.06420 0.07118 Eigenvalues --- 0.08959 0.09487 0.10130 0.10320 0.10583 Eigenvalues --- 0.11439 0.11439 0.11440 0.11450 0.11454 Eigenvalues --- 0.13685 0.13704 0.13708 0.16271 0.17718 Eigenvalues --- 0.18852 0.19697 0.23338 0.24960 0.24983 Eigenvalues --- 0.24987 0.24989 0.25000 0.25000 0.25000 Eigenvalues --- 0.31905 1.08732 1.08853 1.08888 1.20710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.67942238D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68761 0.35936 0.00359 -0.10304 0.05248 Iteration 1 RMS(Cart)= 0.00022102 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89367 -0.00001 -0.00013 0.00012 -0.00002 3.89365 R2 3.89271 -0.00001 -0.00016 0.00014 -0.00002 3.89269 R3 3.89367 -0.00001 -0.00013 0.00012 -0.00002 3.89365 R4 3.89277 -0.00001 -0.00011 0.00011 0.00000 3.89277 R5 4.62048 -0.00001 -0.00010 -0.00014 -0.00024 4.62024 R6 4.62051 -0.00002 -0.00012 -0.00015 -0.00027 4.62024 R7 2.21598 0.00004 -0.00006 0.00008 0.00001 2.21599 R8 2.21723 0.00004 -0.00006 0.00007 0.00001 2.21724 R9 2.21598 0.00004 -0.00006 0.00008 0.00001 2.21600 R10 2.21512 0.00004 -0.00007 0.00008 0.00001 2.21513 R11 4.23371 0.00000 -0.00001 0.00005 0.00005 4.23375 R12 4.23566 0.00000 -0.00002 0.00006 0.00004 4.23570 R13 4.23558 0.00000 -0.00002 0.00006 0.00004 4.23562 R14 4.23371 0.00000 -0.00001 0.00005 0.00005 4.23375 R15 4.23565 0.00000 -0.00002 0.00006 0.00004 4.23569 R16 4.23559 0.00000 -0.00002 0.00006 0.00004 4.23563 A1 1.57965 -0.00001 -0.00017 0.00004 -0.00013 1.57952 A2 1.56192 0.00001 0.00017 -0.00004 0.00013 1.56205 A3 1.57118 0.00003 0.00004 0.00000 0.00004 1.57122 A4 1.57087 -0.00003 -0.00004 0.00000 -0.00005 1.57082 A5 1.57967 -0.00001 -0.00017 0.00004 -0.00013 1.57954 A6 1.54790 0.00003 0.00012 -0.00005 0.00008 1.54798 A7 1.54799 -0.00003 0.00005 -0.00007 -0.00002 1.54797 A8 1.56195 0.00001 0.00017 -0.00004 0.00013 1.56208 A9 1.57072 0.00003 0.00003 0.00002 0.00005 1.57077 A10 1.57122 -0.00003 -0.00004 -0.00001 -0.00006 1.57117 A11 1.59361 0.00003 -0.00005 0.00007 0.00001 1.59362 A12 1.59369 -0.00003 -0.00012 0.00005 -0.00008 1.59361 A13 2.10015 0.00003 -0.00005 0.00020 0.00014 2.10030 A14 2.04672 0.00002 0.00010 0.00003 0.00014 2.04686 A15 2.04753 0.00002 0.00011 0.00001 0.00012 2.04765 A16 1.73616 -0.00004 -0.00007 -0.00012 -0.00019 1.73597 A17 1.73623 -0.00003 -0.00007 -0.00013 -0.00020 1.73603 A18 1.72959 -0.00002 -0.00006 -0.00005 -0.00011 1.72948 A19 2.10015 0.00003 -0.00005 0.00020 0.00014 2.10030 A20 2.04682 0.00002 0.00011 0.00003 0.00014 2.04695 A21 2.04743 0.00002 0.00011 0.00001 0.00012 2.04755 A22 1.73617 -0.00004 -0.00007 -0.00012 -0.00019 1.73598 A23 1.73622 -0.00003 -0.00007 -0.00013 -0.00020 1.73602 A24 1.72959 -0.00002 -0.00007 -0.00005 -0.00011 1.72948 A25 3.14133 0.00006 0.00036 0.00019 0.00055 3.14188 A26 3.14198 -0.00005 -0.00032 -0.00011 -0.00043 3.14156 A27 3.14219 -0.00005 -0.00038 0.00003 -0.00034 3.14185 A28 3.14196 -0.00005 -0.00030 -0.00010 -0.00040 3.14156 A29 3.12304 -0.00003 -0.00002 -0.00046 -0.00048 3.12257 A30 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A31 3.12305 -0.00003 -0.00003 -0.00046 -0.00048 3.12257 A32 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 1.56562 0.00001 0.00020 -0.00014 0.00006 1.56568 D2 -2.60446 0.00001 0.00015 -0.00011 0.00004 -2.60442 D3 -0.54841 0.00001 0.00025 -0.00015 0.00010 -0.54831 D4 -3.13792 0.00000 0.00003 -0.00011 -0.00007 -3.13800 D5 -1.02482 0.00000 -0.00002 -0.00007 -0.00009 -1.02491 D6 1.03124 0.00000 0.00008 -0.00011 -0.00003 1.03120 D7 -1.55825 -0.00001 -0.00014 -0.00007 -0.00021 -1.55846 D8 0.55486 -0.00001 -0.00019 -0.00004 -0.00023 0.55463 D9 2.61091 -0.00001 -0.00009 -0.00007 -0.00017 2.61074 D10 0.00369 0.00000 0.00003 -0.00011 -0.00008 0.00361 D11 2.11680 0.00000 -0.00002 -0.00007 -0.00009 2.11670 D12 -2.11034 0.00000 0.00008 -0.00011 -0.00003 -2.11037 D13 0.00655 0.00000 0.00006 -0.00019 -0.00014 0.00642 D14 2.12966 0.00000 -0.00003 -0.00014 -0.00017 2.12949 D15 -2.11731 0.00000 0.00014 -0.00022 -0.00009 -2.11740 D16 2.12948 0.00000 -0.00003 -0.00013 -0.00017 2.12931 D17 -2.03061 0.00000 -0.00012 -0.00008 -0.00019 -2.03080 D18 0.00561 0.00000 0.00005 -0.00016 -0.00011 0.00549 D19 -2.11750 0.00000 0.00014 -0.00022 -0.00008 -2.11758 D20 0.00561 0.00000 0.00005 -0.00016 -0.00011 0.00549 D21 2.04182 0.00000 0.00022 -0.00025 -0.00003 2.04179 D22 -1.55914 -0.00001 -0.00014 -0.00005 -0.00019 -1.55934 D23 0.55408 -0.00001 -0.00019 -0.00002 -0.00021 0.55386 D24 2.61013 -0.00001 -0.00010 -0.00005 -0.00015 2.60997 D25 -3.13880 0.00000 0.00002 -0.00009 -0.00006 -3.13886 D26 -1.02558 0.00000 -0.00003 -0.00006 -0.00008 -1.02566 D27 1.03048 0.00000 0.00007 -0.00009 -0.00002 1.03045 D28 1.56473 0.00001 0.00019 -0.00012 0.00007 1.56480 D29 -2.60524 0.00001 0.00014 -0.00009 0.00005 -2.60519 D30 -0.54918 0.00001 0.00024 -0.00013 0.00011 -0.54908 D31 0.00277 0.00000 0.00002 -0.00009 -0.00006 0.00271 D32 2.11600 0.00000 -0.00003 -0.00005 -0.00008 2.11592 D33 -2.11114 0.00000 0.00007 -0.00009 -0.00002 -2.11116 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000796 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.130863D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0599 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0604 -DE/DX = 0.0 ! ! R4 R(1,5) 2.06 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4451 -DE/DX = 0.0 ! ! R6 R(1,17) 2.4451 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1726 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1733 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1726 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1722 -DE/DX = 0.0 ! ! R11 R(10,11) 2.2404 -DE/DX = 0.0 ! ! R12 R(10,12) 2.2414 -DE/DX = 0.0 ! ! R13 R(10,13) 2.2414 -DE/DX = 0.0 ! ! R14 R(14,17) 2.2404 -DE/DX = 0.0 ! ! R15 R(15,17) 2.2414 -DE/DX = 0.0 ! ! R16 R(16,17) 2.2414 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.5073 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.4914 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0221 -DE/DX = 0.0 ! ! A4 A(2,1,17) 90.0043 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.5083 -DE/DX = 0.0 ! ! A6 A(3,1,10) 88.6882 -DE/DX = 0.0 ! ! A7 A(3,1,17) 88.6932 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.4929 -DE/DX = 0.0 ! ! A9 A(4,1,10) 89.9958 -DE/DX = 0.0 ! ! A10 A(4,1,17) 90.0243 -DE/DX = 0.0 ! ! A11 A(5,1,10) 91.3069 -DE/DX = 0.0 ! ! A12 A(5,1,17) 91.3117 -DE/DX = 0.0 ! ! A13 A(1,10,11) 120.33 -DE/DX = 0.0 ! ! A14 A(1,10,12) 117.2683 -DE/DX = 0.0 ! ! A15 A(1,10,13) 117.3151 -DE/DX = 0.0 ! ! A16 A(11,10,12) 99.4746 -DE/DX = 0.0 ! ! A17 A(11,10,13) 99.4787 -DE/DX = 0.0 ! ! A18 A(12,10,13) 99.0983 -DE/DX = 0.0 ! ! A19 A(1,17,14) 120.33 -DE/DX = 0.0 ! ! A20 A(1,17,15) 117.274 -DE/DX = 0.0 ! ! A21 A(1,17,16) 117.3094 -DE/DX = 0.0 ! ! A22 A(14,17,15) 99.4752 -DE/DX = 0.0 ! ! A23 A(14,17,16) 99.4781 -DE/DX = 0.0 ! ! A24 A(15,17,16) 99.0984 -DE/DX = 0.0 ! ! A25 L(1,2,8,17,-1) 179.9848 -DE/DX = 0.0001 ! ! A26 L(1,3,9,10,-1) 180.0224 -DE/DX = 0.0 ! ! A27 L(1,4,6,10,-1) 180.0345 -DE/DX = -0.0001 ! ! A28 L(1,5,7,10,-1) 180.0211 -DE/DX = 0.0 ! ! A29 L(1,2,8,17,-2) 178.9372 -DE/DX = 0.0 ! ! A30 L(1,3,9,10,-2) 180.0011 -DE/DX = 0.0 ! ! A31 L(1,4,6,10,-2) 178.9378 -DE/DX = 0.0 ! ! A32 L(1,5,7,10,-2) 179.9986 -DE/DX = 0.0 ! ! D1 D(2,1,10,11) 89.7032 -DE/DX = 0.0 ! ! D2 D(2,1,10,12) -149.2246 -DE/DX = 0.0 ! ! D3 D(2,1,10,13) -31.4215 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) -179.7898 -DE/DX = 0.0 ! ! D5 D(3,1,10,12) -58.7177 -DE/DX = 0.0 ! ! D6 D(3,1,10,13) 59.0854 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -89.2812 -DE/DX = 0.0 ! ! D8 D(4,1,10,12) 31.7909 -DE/DX = 0.0 ! ! D9 D(4,1,10,13) 149.594 -DE/DX = 0.0 ! ! D10 D(5,1,10,11) 0.2114 -DE/DX = 0.0 ! ! D11 D(5,1,10,12) 121.2836 -DE/DX = 0.0 ! ! D12 D(5,1,10,13) -120.9133 -DE/DX = 0.0 ! ! D13 D(11,10,17,14) 0.3755 -DE/DX = 0.0 ! ! D14 D(11,10,17,15) 122.0204 -DE/DX = 0.0 ! ! D15 D(11,10,17,16) -121.3132 -DE/DX = 0.0 ! ! D16 D(12,10,17,14) 122.01 -DE/DX = 0.0 ! ! D17 D(12,10,17,15) -116.3452 -DE/DX = 0.0 ! ! D18 D(12,10,17,16) 0.3212 -DE/DX = 0.0 ! ! D19 D(13,10,17,14) -121.3236 -DE/DX = 0.0 ! ! D20 D(13,10,17,15) 0.3212 -DE/DX = 0.0 ! ! D21 D(13,10,17,16) 116.9877 -DE/DX = 0.0 ! ! D22 D(2,1,17,14) -89.3324 -DE/DX = 0.0 ! ! D23 D(2,1,17,15) 31.7462 -DE/DX = 0.0 ! ! D24 D(2,1,17,16) 149.5493 -DE/DX = 0.0 ! ! D25 D(3,1,17,14) -179.8398 -DE/DX = 0.0 ! ! D26 D(3,1,17,15) -58.7612 -DE/DX = 0.0 ! ! D27 D(3,1,17,16) 59.042 -DE/DX = 0.0 ! ! D28 D(4,1,17,14) 89.6523 -DE/DX = 0.0 ! ! D29 D(4,1,17,15) -149.2691 -DE/DX = 0.0 ! ! D30 D(4,1,17,16) -31.4659 -DE/DX = 0.0 ! ! D31 D(5,1,17,14) 0.159 -DE/DX = 0.0 ! ! D32 D(5,1,17,15) 121.2376 -DE/DX = 0.0 ! ! D33 D(5,1,17,16) -120.9593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000060 0.047104 0.000079 2 6 0 0.000443 0.064492 2.060445 3 6 0 -0.000150 -2.012828 -0.000776 4 6 0 -0.000757 0.066240 -2.060272 5 6 0 -0.000146 2.107067 0.000980 6 8 0 -0.000729 0.093758 -3.232597 7 8 0 0.000238 3.279258 0.001514 8 8 0 0.001323 0.091013 3.232792 9 8 0 0.000258 -3.186137 -0.001246 10 15 0 -2.444474 -0.008765 0.000206 11 17 0 -3.619709 1.898613 -0.006024 12 17 0 -3.447593 -1.065778 -1.702851 13 17 0 -3.449252 -1.055835 1.708367 14 17 0 3.619606 1.898612 0.005832 15 17 0 3.447809 -1.065851 1.702589 16 17 0 3.448823 -1.055761 -1.708630 17 15 0 2.444369 -0.008765 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060439 0.000000 3 C 2.059932 2.926413 0.000000 4 C 2.060440 4.120717 2.926439 0.000000 5 C 2.059964 2.900605 4.119896 2.900644 0.000000 6 O 3.233013 5.293123 3.857767 1.172648 3.809125 7 O 3.232155 3.817580 5.292087 3.817650 1.172191 8 O 3.233011 1.172647 3.857734 5.293122 3.809080 9 O 3.233241 3.849307 1.173309 3.849356 5.293205 10 P 2.445052 3.198057 3.160853 3.197334 3.232876 11 Cl 4.065708 4.554096 5.329222 4.546904 3.625568 12 Cl 4.002994 5.227702 3.959651 3.645531 4.985467 13 Cl 4.003953 3.644103 3.966524 5.230086 4.981511 14 Cl 4.065722 4.547941 5.329356 4.553395 3.625752 15 Cl 4.003125 3.645554 3.960636 5.228131 4.985105 16 Cl 4.003847 5.229935 3.965873 3.644467 4.982132 17 P 2.445067 3.197580 3.161003 3.198131 3.233017 6 7 8 9 10 6 O 0.000000 7 O 4.539481 0.000000 8 O 6.465389 4.539391 0.000000 9 O 4.604274 6.465396 4.604206 0.000000 10 P 4.053815 4.097281 4.054810 4.009041 0.000000 11 Cl 5.173518 3.874307 5.183552 6.241703 2.240380 12 Cl 3.945316 5.802735 6.131375 4.390793 2.241412 13 Cl 6.134084 5.797012 3.942790 4.400009 2.241371 14 Cl 5.181867 3.873761 5.174230 6.241346 6.356979 15 Cl 6.131326 5.801670 3.944378 4.391386 6.223707 16 Cl 3.942496 5.797390 6.133352 4.398439 6.224731 17 P 4.054283 4.096935 4.053499 4.008662 4.888843 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.420008 0.000000 13 Cl 3.420080 3.411233 0.000000 14 Cl 7.239324 7.851911 7.848320 0.000000 15 Cl 7.852210 7.690487 6.897070 3.420020 0.000000 16 Cl 7.848015 6.896426 7.698006 3.420069 3.411234 17 P 6.356977 6.223457 6.224983 2.240381 2.241409 16 17 16 Cl 0.000000 17 P 2.241375 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 -0.000041 0.057076 0.000093 2 6 0 0.000463 0.074465 2.060459 3 6 0 -0.000131 -2.002856 -0.000762 4 6 0 -0.000738 0.076212 -2.060257 5 6 0 -0.000126 2.117040 0.000994 6 8 0 -0.000710 0.103730 -3.232583 7 8 0 0.000258 3.289231 0.001528 8 8 0 0.001342 0.100985 3.232806 9 8 0 0.000276 -3.176165 -0.001232 10 15 0 -2.444455 0.001208 0.000220 11 17 0 -3.619689 1.908585 -0.006009 12 17 0 -3.447574 -1.055805 -1.702837 13 17 0 -3.449232 -1.045862 1.708381 14 17 0 3.619625 1.908584 0.005847 15 17 0 3.447828 -1.055880 1.702603 16 17 0 3.448842 -1.045790 -1.708616 17 15 0 2.444388 0.001207 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991399 0.1332448 0.1331311 ********************************************************************** 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 -- -19.28396 -19.28304 -19.28304 -19.28276 -10.37111 Alpha occ. eigenvalues -- -10.37087 -10.37070 -10.37070 -2.53005 -1.55945 Alpha occ. eigenvalues -- -1.55484 -1.55464 -1.20138 -1.20051 -1.19991 Alpha occ. eigenvalues -- -1.19973 -0.90487 -0.90413 -0.85129 -0.85126 Alpha occ. eigenvalues -- -0.85064 -0.85062 -0.67898 -0.66681 -0.62322 Alpha occ. eigenvalues -- -0.60726 -0.59710 -0.59681 -0.52214 -0.51370 Alpha occ. eigenvalues -- -0.50926 -0.50726 -0.50694 -0.50440 -0.50126 Alpha occ. eigenvalues -- -0.50110 -0.49713 -0.49042 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46715 -0.46513 -0.46469 -0.44294 -0.44273 Alpha occ. eigenvalues -- -0.43794 -0.37768 -0.37754 -0.37750 -0.37742 Alpha occ. eigenvalues -- -0.36848 -0.35891 -0.35848 -0.35845 -0.35795 Alpha occ. eigenvalues -- -0.35266 -0.35260 -0.35086 -0.29542 -0.29484 Alpha occ. eigenvalues -- -0.29416 Alpha virt. eigenvalues -- -0.18307 -0.16608 -0.14270 -0.14194 -0.10850 Alpha virt. eigenvalues -- -0.10629 -0.10063 -0.10027 -0.09851 -0.08855 Alpha virt. eigenvalues -- -0.05056 -0.03727 -0.03697 -0.02649 -0.01554 Alpha virt. eigenvalues -- 0.00916 0.01919 0.01939 0.02444 0.04425 Alpha virt. eigenvalues -- 0.19279 0.21687 0.21824 0.22081 0.22381 Alpha virt. eigenvalues -- 0.26683 0.27161 0.29709 0.29757 0.30807 Alpha virt. eigenvalues -- 0.31686 0.32349 0.34950 0.34996 0.37036 Alpha virt. eigenvalues -- 0.42286 0.43772 0.43855 0.45963 0.46556 Alpha virt. eigenvalues -- 0.49123 0.50132 0.52820 0.53590 0.54353 Alpha virt. eigenvalues -- 0.56083 0.56101 0.56863 0.62380 0.62957 Alpha virt. eigenvalues -- 0.64069 0.64107 0.65723 0.66252 0.66307 Alpha virt. eigenvalues -- 0.66337 0.66769 0.67497 0.68164 0.68894 Alpha virt. eigenvalues -- 0.71656 0.72026 0.72228 0.72358 0.72455 Alpha virt. eigenvalues -- 0.73574 0.76086 0.76405 0.77718 0.78499 Alpha virt. eigenvalues -- 0.78756 0.79062 0.79700 0.80232 0.82239 Alpha virt. eigenvalues -- 0.82787 0.86429 0.89054 0.89333 0.91805 Alpha virt. eigenvalues -- 0.92696 1.16134 1.20545 1.20926 1.66935 Alpha virt. eigenvalues -- 1.74721 1.74881 1.76677 6.01869 6.17106 Alpha virt. eigenvalues -- 6.27259 6.56737 6.78056 7.87973 12.42774 Alpha virt. eigenvalues -- 15.96753 17.25063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315283 -0.017502 0.008469 -0.017423 -0.055461 0.009868 2 C -0.017502 5.330302 0.011862 -0.012644 0.007442 0.000029 3 C 0.008469 0.011862 5.289670 0.011867 -0.012340 -0.000244 4 C -0.017423 -0.012644 0.011867 5.330189 0.007448 0.596406 5 C -0.055461 0.007442 -0.012340 0.007448 5.382098 -0.000640 6 O 0.009868 0.000029 -0.000244 0.596406 -0.000640 7.478406 7 O 0.010144 -0.000548 0.000028 -0.000547 0.597796 0.000042 8 O 0.009868 0.596410 -0.000244 0.000029 -0.000640 0.000000 9 O 0.010360 -0.000355 0.594671 -0.000354 0.000029 0.000030 10 P -0.009257 -0.005985 -0.008919 -0.006049 -0.003913 -0.001143 11 Cl -0.052793 0.000676 0.000066 0.000684 0.002670 0.000007 12 Cl -0.057866 0.000135 0.001937 0.002291 0.000318 0.000028 13 Cl -0.057804 0.002293 0.001925 0.000133 0.000322 0.000000 14 Cl -0.052781 0.000682 0.000066 0.000676 0.002658 0.000006 15 Cl -0.057844 0.002281 0.001931 0.000135 0.000319 0.000000 16 Cl -0.057800 0.000133 0.001923 0.002282 0.000322 0.000028 17 P -0.009237 -0.006029 -0.008902 -0.005977 -0.003900 -0.001147 7 8 9 10 11 12 1 Mo 0.010144 0.009868 0.010360 -0.009257 -0.052793 -0.057866 2 C -0.000548 0.596410 -0.000355 -0.005985 0.000676 0.000135 3 C 0.000028 -0.000244 0.594671 -0.008919 0.000066 0.001937 4 C -0.000547 0.000029 -0.000354 -0.006049 0.000684 0.002291 5 C 0.597796 -0.000640 0.000029 -0.003913 0.002670 0.000318 6 O 0.000042 0.000000 0.000030 -0.001143 0.000007 0.000028 7 O 7.473169 0.000042 0.000000 -0.001185 -0.000015 0.000000 8 O 0.000042 7.478394 0.000030 -0.001145 0.000006 0.000000 9 O 0.000000 0.000030 7.483544 -0.001146 0.000000 0.000059 10 P -0.001185 -0.001145 -0.001146 4.253832 0.167335 0.162483 11 Cl -0.000015 0.000006 0.000000 0.167335 7.064105 -0.033721 12 Cl 0.000000 0.000000 0.000059 0.162483 -0.033721 7.078868 13 Cl 0.000000 0.000027 0.000058 0.162558 -0.033722 -0.034070 14 Cl -0.000013 0.000007 0.000000 0.000031 0.000000 0.000000 15 Cl 0.000000 0.000029 0.000059 0.000047 0.000000 0.000000 16 Cl 0.000000 0.000000 0.000059 0.000047 0.000000 0.000000 17 P -0.001187 -0.001145 -0.001147 -0.004778 0.000031 0.000047 13 14 15 16 17 1 Mo -0.057804 -0.052781 -0.057844 -0.057800 -0.009237 2 C 0.002293 0.000682 0.002281 0.000133 -0.006029 3 C 0.001925 0.000066 0.001931 0.001923 -0.008902 4 C 0.000133 0.000676 0.000135 0.002282 -0.005977 5 C 0.000322 0.002658 0.000319 0.000322 -0.003900 6 O 0.000000 0.000006 0.000000 0.000028 -0.001147 7 O 0.000000 -0.000013 0.000000 0.000000 -0.001187 8 O 0.000027 0.000007 0.000029 0.000000 -0.001145 9 O 0.000058 0.000000 0.000059 0.000059 -0.001147 10 P 0.162558 0.000031 0.000047 0.000047 -0.004778 11 Cl -0.033722 0.000000 0.000000 0.000000 0.000031 12 Cl -0.034070 0.000000 0.000000 0.000000 0.000047 13 Cl 7.078656 0.000000 0.000000 0.000000 0.000047 14 Cl 0.000000 7.064119 -0.033721 -0.033723 0.167332 15 Cl 0.000000 -0.033721 7.078855 -0.034070 0.162490 16 Cl 0.000000 -0.033723 -0.034070 7.078692 0.162549 17 P 0.000047 0.167332 0.162490 0.162549 4.253780 Mulliken atomic charges: 1 1 Mo 0.081775 2 C 0.090818 3 C 0.106234 4 C 0.090855 5 C 0.075470 6 O -0.081675 7 O -0.077724 8 O -0.081665 9 O -0.085895 10 P 0.297186 11 Cl -0.115329 12 Cl -0.120510 13 Cl -0.120422 14 Cl -0.115340 15 Cl -0.120509 16 Cl -0.120440 17 P 0.297172 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081775 2 C 0.090818 3 C 0.106234 4 C 0.090855 5 C 0.075470 6 O -0.081675 7 O -0.077724 8 O -0.081665 9 O -0.085895 10 P 0.297186 11 Cl -0.115329 12 Cl -0.120510 13 Cl -0.120422 14 Cl -0.115340 15 Cl -0.120509 16 Cl -0.120440 17 P 0.297172 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.2548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 0.3051 Z= 0.0005 Tot= 0.3051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6705 YY= -173.1408 ZZ= -173.2921 XY= 0.0000 XZ= -0.0067 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3026 YY= 2.2270 ZZ= 2.0757 XY= 0.0000 XZ= -0.0067 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -1.3318 ZZZ= 0.0009 XYY= -0.0084 XXY= 1.8952 XXZ= 0.0029 XZZ= -0.0096 YZZ= 1.9926 YYZ= 0.0002 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.0965 YYYY= -2111.5705 ZZZZ= -2105.3302 XXXY= 0.0002 XXXZ= -0.0760 YYYX= -0.0005 YYYZ= -0.0851 ZZZX= -0.1111 ZZZY= 0.0840 XXYY= -1428.1326 XXZZ= -1430.1833 YYZZ= -636.6480 XXYZ= -0.0025 YYXZ= -0.0285 ZZXY= -0.0003 N-N= 9.960035881551D+02 E-N=-3.394773748039D+03 KE= 5.115343819687D+02 1\1\GINC-CHWS-147\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\CONDOR_JOB\27-Oct-2 010\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver= 9\\trans opt.2\\0,1\Mo,-0.0000602255,0.0471039082,0.0000793296\C,0.000 4434152,0.0644923842,2.0604450204\C,-0.0001495696,-2.0128280797,-0.000 7763302\C,-0.0007571738,0.0662397074,-2.060271564\C,-0.0001456831,2.10 70673728,0.0009795271\O,-0.0007291479,0.0937577032,-3.2325968749\O,0.0 002377051,3.2792583332,0.001513858\O,0.0013225317,0.0910128568,3.23279 16937\O,0.0002575702,-3.1861369239,-0.0012461339\P,-2.4444739907,-0.00 87645112,0.0002062474\Cl,-3.6197091071,1.8986125003,-0.0060235602\Cl,- 3.4475934776,-1.0657776553,-1.7028510992\Cl,-3.4492515228,-1.055834595 5,1.7083665817\Cl,3.6196055998,1.8986122557,0.0058324593\Cl,3.44780864 37,-1.065851185,1.7025889302\Cl,3.4488226978,-1.0557614265,-1.70863037 3\P,2.4443687348,-0.0087646447,-0.000229712\\Version=EM64L-G09RevB.01\ State=1-A\HF=-623.576031\RMSD=4.799e-10\RMSF=3.435e-05\Dipole=-0.00075 51,0.1200441,0.0001968\Quadrupole=-3.1989126,1.6556964,1.5432163,0.000 0071,-0.0049616,-0.0001049\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 32 minutes 5.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 27 23:15:07 2010.