Entering Link 1 = C:\G03W\l1.exe PID= 944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** %chk=OmofolarinDuduyemiMOtrans.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Trans Optmisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0 -0.29545 0.45455 0. C 0 X1 0.45455 0. O 0 X2 Y1 0. C 0 X3 Y2 Z1 C 0 X4 Y3 Z2 O 0 X5 Y4 Z3 O 0 X6 Y5 Z4 C 0 X7 Y6 Z5 O 0 X8 Y7 Z6 P 0 X9 Y8 Z7 Cl 0 X10 Y9 Z8 Cl 0 X11 Y10 Z9 Cl 0 X12 Y11 Z10 P 0 X13 Y12 Z11 Cl 0 X14 Y13 Z12 Cl 0 X15 Y14 Z13 Cl 0 X16 Y15 Z14 Variables: X1 1.76455 X2 2.87995 X3 -0.29545 X4 -2.35545 X5 -3.47085 X6 -0.29545 X7 -0.29545 X8 -0.29545 X9 -0.29545 X10 -1.69232 X11 -0.80062 X12 1.60657 X13 -0.29545 X14 0.20971 X15 1.10141 X16 -2.19748 Y1 0.45455 Y2 -1.60545 Y3 0.45455 Y4 0.45455 Y5 -2.72085 Y6 2.51455 Y7 3.62995 Y8 0.45455 Y9 1.84434 Y10 -1.45007 Y11 0.96937 Y12 0.45455 Y13 2.35916 Y14 -0.93525 Y15 -0.06028 Z1 0. Z2 0. Z3 0. Z4 0. Z5 0. Z6 0. Z7 2.39 Z8 3.08667 Z9 3.08667 Z10 3.08667 Z11 -2.39 Z12 -3.08667 Z13 -3.08667 Z14 -3.08667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,4) 2.06 estimate D2E/DX2 ! ! R3 R(1,5) 2.06 estimate D2E/DX2 ! ! R4 R(1,8) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.39 estimate D2E/DX2 ! ! R6 R(1,14) 2.39 estimate D2E/DX2 ! ! R7 R(2,3) 1.1154 estimate D2E/DX2 ! ! R8 R(4,7) 1.1154 estimate D2E/DX2 ! ! R9 R(5,6) 1.1154 estimate D2E/DX2 ! ! R10 R(8,9) 1.1154 estimate D2E/DX2 ! ! R11 R(10,11) 2.09 estimate D2E/DX2 ! ! R12 R(10,12) 2.09 estimate D2E/DX2 ! ! R13 R(10,13) 2.09 estimate D2E/DX2 ! ! R14 R(14,15) 2.09 estimate D2E/DX2 ! ! R15 R(14,16) 2.09 estimate D2E/DX2 ! ! R16 R(14,17) 2.09 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,14) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,14) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,14) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(8,1,14) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,10,13) 109.4713 estimate D2E/DX2 ! ! A18 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,14,17) 109.4713 estimate D2E/DX2 ! ! A25 L(1,2,3,10,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,7,10,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,5,6,10,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A30 L(4,1,8,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(10,1,14,2,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,2,3,10,-2) 180.0 estimate D2E/DX2 ! ! A33 L(1,4,7,10,-2) 180.0 estimate D2E/DX2 ! ! A34 L(1,5,6,10,-2) 180.0 estimate D2E/DX2 ! ! A35 L(1,8,9,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,10,11) 135.1454 estimate D2E/DX2 ! ! D2 D(2,1,10,12) -104.8546 estimate D2E/DX2 ! ! D3 D(2,1,10,13) 15.1454 estimate D2E/DX2 ! ! D4 D(4,1,10,11) -134.8546 estimate D2E/DX2 ! ! D5 D(4,1,10,12) -14.8546 estimate D2E/DX2 ! ! D6 D(4,1,10,13) 105.1454 estimate D2E/DX2 ! ! D7 D(5,1,10,11) -44.8546 estimate D2E/DX2 ! ! D8 D(5,1,10,12) 75.1454 estimate D2E/DX2 ! ! D9 D(5,1,10,13) -164.8546 estimate D2E/DX2 ! ! D10 D(8,1,10,11) 45.1454 estimate D2E/DX2 ! ! D11 D(8,1,10,12) 165.1454 estimate D2E/DX2 ! ! D12 D(8,1,10,13) -74.8546 estimate D2E/DX2 ! ! D13 D(11,10,14,15) 60.0 estimate D2E/DX2 ! ! D14 D(11,10,14,16) 180.0 estimate D2E/DX2 ! ! D15 D(11,10,14,17) -60.0 estimate D2E/DX2 ! ! D16 D(12,10,14,15) -180.0 estimate D2E/DX2 ! ! D17 D(12,10,14,16) -60.0 estimate D2E/DX2 ! ! D18 D(12,10,14,17) 60.0 estimate D2E/DX2 ! ! D19 D(13,10,14,15) -60.0 estimate D2E/DX2 ! ! D20 D(13,10,14,16) 60.0 estimate D2E/DX2 ! ! D21 D(13,10,14,17) 180.0 estimate D2E/DX2 ! ! D22 D(2,1,14,15) -75.1454 estimate D2E/DX2 ! ! D23 D(2,1,14,16) 44.8546 estimate D2E/DX2 ! ! D24 D(2,1,14,17) 164.8546 estimate D2E/DX2 ! ! D25 D(4,1,14,15) -165.1454 estimate D2E/DX2 ! ! D26 D(4,1,14,16) -45.1454 estimate D2E/DX2 ! ! D27 D(4,1,14,17) 74.8546 estimate D2E/DX2 ! ! D28 D(5,1,14,15) 104.8546 estimate D2E/DX2 ! ! D29 D(5,1,14,16) -135.1454 estimate D2E/DX2 ! ! D30 D(5,1,14,17) -15.1454 estimate D2E/DX2 ! ! D31 D(8,1,14,15) 14.8546 estimate D2E/DX2 ! ! D32 D(8,1,14,16) 134.8546 estimate D2E/DX2 ! ! D33 D(8,1,14,17) -105.1454 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.764545 0.454545 0.000000 3 8 0 2.879945 0.454545 0.000000 4 6 0 -0.295455 -1.605455 0.000000 5 6 0 -2.355455 0.454545 0.000000 6 8 0 -3.470855 0.454545 0.000000 7 8 0 -0.295455 -2.720855 0.000000 8 6 0 -0.295455 2.514545 0.000000 9 8 0 -0.295455 3.629945 0.000000 10 15 0 -0.295455 0.454545 2.390000 11 17 0 -1.692320 1.844338 3.086666 12 17 0 -0.800617 -1.450071 3.086667 13 17 0 1.606574 0.969370 3.086666 14 15 0 -0.295455 0.454545 -2.390000 15 17 0 0.209708 2.359162 -3.086667 16 17 0 1.101411 -0.935247 -3.086666 17 17 0 -2.197483 -0.060279 -3.086666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 O 3.175400 1.115400 0.000000 4 C 2.060000 2.913280 3.785071 0.000000 5 C 2.060000 4.120000 5.235400 2.913280 0.000000 6 O 3.175400 5.235400 6.350800 3.785071 1.115400 7 O 3.175400 3.785071 4.490694 1.115400 3.785071 8 C 2.060000 2.913280 3.785071 4.120000 2.913280 9 O 3.175400 3.785071 4.490694 5.235400 3.785071 10 P 2.390000 3.155265 3.974326 3.155265 3.155265 11 Cl 3.662003 4.838280 5.688993 4.835267 3.449460 12 Cl 3.662003 4.442425 5.167361 3.131589 3.946213 13 Cl 3.662003 3.133290 3.378465 4.446902 5.048784 14 P 2.390000 3.155265 3.974326 3.155265 3.155265 15 Cl 3.662003 3.946213 4.503914 5.049841 4.442425 16 Cl 3.662003 3.449460 3.823900 3.453682 4.838280 17 Cl 3.662003 5.048784 5.964296 3.941166 3.133290 6 7 8 9 10 6 O 0.000000 7 O 4.490694 0.000000 8 C 3.785071 5.235400 0.000000 9 O 4.490694 6.350800 1.115400 0.000000 10 P 3.974326 3.974326 3.155265 3.974326 0.000000 11 Cl 3.823900 5.685044 3.453682 3.829770 2.090000 12 Cl 4.503914 3.376032 5.049841 5.965675 2.090000 13 Cl 5.964296 5.173295 3.941166 4.497097 2.090000 14 P 3.974326 3.974326 3.155265 3.974326 4.780000 15 Cl 5.167361 5.965675 3.131589 3.376032 5.820364 16 Cl 5.688993 3.829770 4.835267 5.685044 5.820363 17 Cl 3.378465 4.497097 4.446902 5.173295 5.820363 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.412956 0.000000 13 Cl 3.412956 3.412956 0.000000 14 P 5.820363 5.820364 5.820363 0.000000 15 Cl 6.480185 7.324007 6.480185 2.090000 0.000000 16 Cl 7.324005 6.480185 6.480184 2.090000 3.412956 17 Cl 6.480184 6.480185 7.324005 2.090000 3.412956 16 17 16 Cl 0.000000 17 Cl 3.412956 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.060000 0.000000 0.000000 3 8 0 3.175400 0.000000 0.000000 4 6 0 0.000000 -2.060000 0.000000 5 6 0 -2.060000 0.000000 0.000000 6 8 0 -3.175400 0.000000 0.000000 7 8 0 0.000000 -3.175400 0.000000 8 6 0 0.000000 2.060000 0.000000 9 8 0 0.000000 3.175400 0.000000 10 15 0 0.000000 0.000000 2.390000 11 17 0 -1.396866 1.389792 3.086666 12 17 0 -0.505163 -1.904617 3.086667 13 17 0 1.902028 0.514824 3.086666 14 15 0 0.000000 0.000000 -2.390000 15 17 0 0.505163 1.904617 -3.086667 16 17 0 1.396866 -1.389792 -3.086666 17 17 0 -1.902028 -0.514824 -3.086666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3038113 0.1586957 0.1586957 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1044.1835482012 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 14 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5237. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 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. Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.229801380 A.U. after 15 cycles Convg = 0.8673D-08 -V/T = 2.2305 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.12156 -19.12156 -19.12154 -19.12153 -10.15297 Alpha occ. eigenvalues -- -10.15257 -10.15256 -10.15209 -2.40616 -1.44747 Alpha occ. eigenvalues -- -1.43723 -1.43719 -1.18035 -1.18021 -1.18020 Alpha occ. eigenvalues -- -1.18020 -0.94271 -0.94040 -0.87112 -0.87073 Alpha occ. eigenvalues -- -0.87069 -0.87032 -0.65824 -0.65276 -0.55260 Alpha occ. eigenvalues -- -0.53328 -0.52410 -0.52408 -0.48549 -0.48489 Alpha occ. eigenvalues -- -0.47917 -0.47880 -0.47655 -0.46997 -0.46582 Alpha occ. eigenvalues -- -0.45414 -0.45384 -0.45365 -0.45197 -0.45184 Alpha occ. eigenvalues -- -0.44317 -0.43285 -0.42590 -0.42573 -0.38367 Alpha occ. eigenvalues -- -0.38211 -0.37917 -0.37788 -0.37784 -0.37714 Alpha occ. eigenvalues -- -0.36319 -0.36300 -0.35611 -0.35542 -0.35239 Alpha occ. eigenvalues -- -0.35148 -0.33607 -0.30870 -0.20650 -0.20548 Alpha occ. eigenvalues -- -0.19692 Alpha virt. eigenvalues -- -0.11015 -0.10821 -0.04547 -0.04461 -0.00331 Alpha virt. eigenvalues -- -0.00298 0.00890 0.00891 0.01232 0.03225 Alpha virt. eigenvalues -- 0.05972 0.08600 0.08602 0.11236 0.11930 Alpha virt. eigenvalues -- 0.14822 0.14857 0.15226 0.39806 0.42011 Alpha virt. eigenvalues -- 0.69143 0.70846 0.70867 0.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.344778 0.275851 -0.014954 0.275852 0.275851 -0.014954 2 C 0.275851 4.947088 0.550945 -0.000558 -0.000611 0.000000 3 O -0.014954 0.550945 7.547455 -0.000112 0.000000 0.000000 4 C 0.275852 -0.000558 -0.000112 4.947093 -0.000547 -0.000112 5 C 0.275851 -0.000611 0.000000 -0.000547 4.947088 0.550945 6 O -0.014954 0.000000 0.000000 -0.000112 0.550945 7.547455 7 O -0.014954 -0.000112 0.000000 0.550945 -0.000112 0.000000 8 C 0.275852 -0.000547 -0.000112 -0.000611 -0.000558 -0.000112 9 O -0.014954 -0.000112 0.000000 0.000000 -0.000112 0.000000 10 P 0.060028 0.000093 -0.000962 0.000087 0.000960 -0.000951 11 Cl -0.057836 0.000049 0.000000 0.000049 -0.003066 0.000075 12 Cl -0.058718 0.000000 0.000001 -0.007407 -0.000585 0.000021 13 Cl -0.058708 -0.007372 -0.000622 0.000002 0.000041 0.000000 14 P 0.060028 0.000960 -0.000951 0.000967 0.000093 -0.000962 15 Cl -0.058718 -0.000585 0.000021 0.000041 0.000000 0.000001 16 Cl -0.057836 -0.003066 0.000075 -0.003029 0.000049 0.000000 17 Cl -0.058708 0.000041 0.000000 -0.000597 -0.007372 -0.000622 7 8 9 10 11 12 1 Mo -0.014954 0.275852 -0.014954 0.060028 -0.057836 -0.058718 2 C -0.000112 -0.000547 -0.000112 0.000093 0.000049 0.000000 3 O 0.000000 -0.000112 0.000000 -0.000962 0.000000 0.000001 4 C 0.550945 -0.000611 0.000000 0.000087 0.000049 -0.007407 5 C -0.000112 -0.000558 -0.000112 0.000960 -0.003066 -0.000585 6 O 0.000000 -0.000112 0.000000 -0.000951 0.000075 0.000021 7 O 7.547463 0.000000 0.000000 -0.000962 0.000000 -0.000632 8 C 0.000000 4.947093 0.550945 0.000967 -0.003029 0.000041 9 O 0.000000 0.550945 7.547463 -0.000951 0.000076 0.000000 10 P -0.000962 0.000967 -0.000951 4.232924 0.124652 0.126112 11 Cl 0.000000 -0.003029 0.000076 0.124652 7.182015 -0.025810 12 Cl -0.000632 0.000041 0.000000 0.126112 -0.025810 7.184151 13 Cl 0.000001 -0.000597 0.000022 0.126093 -0.025808 -0.025965 14 P -0.000951 0.000087 -0.000962 -0.007075 0.000093 0.000092 15 Cl 0.000000 -0.007407 -0.000632 0.000092 -0.000001 0.000000 16 Cl 0.000076 0.000049 0.000000 0.000093 0.000000 -0.000001 17 Cl 0.000022 0.000002 0.000001 0.000092 -0.000001 -0.000001 13 14 15 16 17 1 Mo -0.058708 0.060028 -0.058718 -0.057836 -0.058708 2 C -0.007372 0.000960 -0.000585 -0.003066 0.000041 3 O -0.000622 -0.000951 0.000021 0.000075 0.000000 4 C 0.000002 0.000967 0.000041 -0.003029 -0.000597 5 C 0.000041 0.000093 0.000000 0.000049 -0.007372 6 O 0.000000 -0.000962 0.000001 0.000000 -0.000622 7 O 0.000001 -0.000951 0.000000 0.000076 0.000022 8 C -0.000597 0.000087 -0.007407 0.000049 0.000002 9 O 0.000022 -0.000962 -0.000632 0.000000 0.000001 10 P 0.126093 -0.007075 0.000092 0.000093 0.000092 11 Cl -0.025808 0.000093 -0.000001 0.000000 -0.000001 12 Cl -0.025965 0.000092 0.000000 -0.000001 -0.000001 13 Cl 7.184125 0.000092 -0.000001 -0.000001 0.000000 14 P 0.000092 4.232924 0.126112 0.124652 0.126093 15 Cl -0.000001 0.126112 7.184151 -0.025810 -0.025965 16 Cl -0.000001 0.124652 -0.025810 7.182015 -0.025808 17 Cl 0.000000 0.126093 -0.025965 -0.025808 7.184125 Mulliken atomic charges: 1 1 Mo -0.157896 2 C 0.237935 3 O -0.080785 4 C 0.237937 5 C 0.237935 6 O -0.080785 7 O -0.080785 8 C 0.237937 9 O -0.080785 10 P 0.338706 11 Cl -0.191459 12 Cl -0.191299 13 Cl -0.191303 14 P 0.338706 15 Cl -0.191299 16 Cl -0.191459 17 Cl -0.191303 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.157896 2 C 0.237935 3 O -0.080785 4 C 0.237937 5 C 0.237935 6 O -0.080785 7 O -0.080785 8 C 0.237937 9 O -0.080785 10 P 0.338706 11 Cl -0.191459 12 Cl -0.191299 13 Cl -0.191303 14 P 0.338706 15 Cl -0.191299 16 Cl -0.191459 17 Cl -0.191303 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4106.2459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -164.9599 YY= -164.9599 ZZ= -174.4460 XY= -0.0081 XZ= 0.0763 YZ= -0.0775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1621 YY= 3.1620 ZZ= -6.3241 XY= -0.0081 XZ= 0.0763 YZ= -0.0775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1899.1748 YYYY= -1899.1709 ZZZZ= -5464.5805 XXXY= 0.0316 XXXZ= -11.8640 YYYX= 0.0316 YYYZ= 12.0457 ZZZX= -0.3831 ZZZY= 0.3894 XXYY= -607.5543 XXZZ= -1253.7399 YYZZ= -1253.7536 XXYZ= -12.7559 YYXZ= 12.5630 ZZXY= -0.4829 N-N= 1.044183548201D+03 E-N=-3.474760523757D+03 KE= 5.015927250737D+02 Symmetry AG KE= 2.513495905141D+02 Symmetry AU KE= 2.502431345596D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5237. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 -0.215087058 -0.000151057 -0.003159531 3 8 0.226781476 -0.000200311 -0.000630388 4 6 0.000151818 0.215085747 -0.003210796 5 6 0.215087058 0.000151057 0.003159531 6 8 -0.226781476 0.000200311 0.000630388 7 8 0.000200128 -0.226780573 -0.000641378 8 6 -0.000151818 -0.215085747 0.003210796 9 8 -0.000200128 0.226780573 0.000641378 10 15 0.000949161 -0.000965804 -0.151332081 11 17 -0.078172502 0.077792290 0.061929402 12 17 -0.028856373 -0.105009936 0.064874564 13 17 0.104878320 0.029405324 0.064835581 14 15 -0.000949161 0.000965804 0.151332081 15 17 0.028856373 0.105009936 -0.064874564 16 17 0.078172502 -0.077792290 -0.061929402 17 17 -0.104878320 -0.029405324 -0.064835581 ------------------------------------------------------------------- Cartesian Forces: Max 0.226781476 RMS 0.102218940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.226781476 RMS 0.062635677 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.04734 0.04786 0.04838 Eigenvalues --- 0.04838 0.06422 0.06423 0.10138 0.12543 Eigenvalues --- 0.12543 0.15471 0.15471 0.15471 0.15471 Eigenvalues --- 0.21653 0.23181 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26033 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 1.62060 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21518419D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.06026876 RMS(Int)= 0.00058094 Iteration 2 RMS(Cart)= 0.00115361 RMS(Int)= 0.00026830 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00026830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.01169 0.00000 0.01122 0.01122 3.90406 R2 3.89284 0.01169 0.00000 0.01122 0.01122 3.90406 R3 3.89284 0.01169 0.00000 0.01122 0.01122 3.90406 R4 3.89284 0.01169 0.00000 0.01122 0.01122 3.90406 R5 4.51645 0.04031 0.00000 0.04122 0.04122 4.55766 R6 4.51645 0.04031 0.00000 0.04122 0.04122 4.55766 R7 2.10780 0.22678 0.00000 0.05337 0.05337 2.16117 R8 2.10780 0.22678 0.00000 0.05337 0.05337 2.16117 R9 2.10780 0.22678 0.00000 0.05337 0.05337 2.16117 R10 2.10780 0.22678 0.00000 0.05337 0.05337 2.16117 R11 3.94953 0.12463 0.00000 0.09790 0.09790 4.04742 R12 3.94953 0.12429 0.00000 0.09763 0.09763 4.04716 R13 3.94953 0.12430 0.00000 0.09764 0.09764 4.04717 R14 3.94953 0.12429 0.00000 0.09763 0.09763 4.04716 R15 3.94953 0.12463 0.00000 0.09790 0.09790 4.04742 R16 3.94953 0.12430 0.00000 0.09764 0.09764 4.04717 A1 1.57080 -0.00036 0.00000 -0.00039 -0.00041 1.57038 A2 1.57080 0.00036 0.00000 0.00039 0.00041 1.57121 A3 1.57080 0.00802 0.00000 0.00641 0.00641 1.57721 A4 1.57080 -0.00802 0.00000 -0.00641 -0.00641 1.56439 A5 1.57080 0.00036 0.00000 0.00039 0.00041 1.57121 A6 1.57080 0.00815 0.00000 0.00652 0.00652 1.57731 A7 1.57080 -0.00815 0.00000 -0.00652 -0.00652 1.56428 A8 1.57080 -0.00036 0.00000 -0.00039 -0.00041 1.57038 A9 1.57080 -0.00802 0.00000 -0.00641 -0.00641 1.56439 A10 1.57080 0.00802 0.00000 0.00641 0.00641 1.57721 A11 1.57080 -0.00815 0.00000 -0.00652 -0.00652 1.56428 A12 1.57080 0.00815 0.00000 0.00652 0.00652 1.57731 A13 1.91063 0.03955 0.00000 0.03137 0.03076 1.94139 A14 1.91063 0.05071 0.00000 0.04069 0.03991 1.95054 A15 1.91063 0.05057 0.00000 0.04057 0.03979 1.95042 A16 1.91063 -0.04586 0.00000 -0.03693 -0.03750 1.87313 A17 1.91063 -0.04581 0.00000 -0.03690 -0.03747 1.87316 A18 1.91063 -0.04915 0.00000 -0.03879 -0.03967 1.87097 A19 1.91063 0.05071 0.00000 0.04069 0.03991 1.95054 A20 1.91063 0.03955 0.00000 0.03137 0.03076 1.94139 A21 1.91063 0.05057 0.00000 0.04057 0.03979 1.95042 A22 1.91063 -0.04586 0.00000 -0.03693 -0.03750 1.87313 A23 1.91063 -0.04915 0.00000 -0.03879 -0.03967 1.87097 A24 1.91063 -0.04581 0.00000 -0.03690 -0.03747 1.87316 A25 3.14159 0.00132 0.00000 0.00105 0.00105 3.14265 A26 3.14159 0.00134 0.00000 0.00107 0.00107 3.14266 A27 3.14159 -0.00132 0.00000 -0.00105 -0.00105 3.14054 A28 3.14159 -0.00134 0.00000 -0.00107 -0.00107 3.14052 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14159 -0.00032 0.00000 -0.00026 -0.00026 3.14134 A33 3.14159 0.00032 0.00000 0.00026 0.00026 3.14185 A34 3.14159 -0.00032 0.00000 -0.00026 -0.00025 3.14134 A35 3.14159 0.00032 0.00000 0.00026 0.00025 3.14185 D1 2.35873 0.00017 0.00000 0.00018 0.00017 2.35890 D2 -1.83006 -0.00073 0.00000 -0.00092 -0.00097 -1.83102 D3 0.26434 0.00109 0.00000 0.00132 0.00135 0.26569 D4 -2.35366 -0.00019 0.00000 -0.00021 -0.00020 -2.35386 D5 -0.25926 -0.00108 0.00000 -0.00131 -0.00134 -0.26060 D6 1.83513 0.00074 0.00000 0.00094 0.00098 1.83611 D7 -0.78286 0.00017 0.00000 0.00018 0.00017 -0.78269 D8 1.31154 -0.00073 0.00000 -0.00092 -0.00097 1.31057 D9 -2.87726 0.00109 0.00000 0.00132 0.00135 -2.87590 D10 0.78794 -0.00019 0.00000 -0.00021 -0.00020 0.78774 D11 2.88233 -0.00108 0.00000 -0.00131 -0.00134 2.88100 D12 -1.30646 0.00074 0.00000 0.00094 0.00098 -1.30548 D13 1.04720 0.00089 0.00000 0.00110 0.00114 1.04833 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00093 0.00000 -0.00115 -0.00118 -1.04838 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 -0.00089 0.00000 -0.00110 -0.00114 -1.04833 D18 1.04720 -0.00182 0.00000 -0.00225 -0.00232 1.04488 D19 -1.04720 0.00182 0.00000 0.00225 0.00232 -1.04488 D20 1.04720 0.00093 0.00000 0.00115 0.00118 1.04838 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.31154 0.00073 0.00000 0.00092 0.00097 -1.31057 D23 0.78286 -0.00017 0.00000 -0.00018 -0.00017 0.78269 D24 2.87726 -0.00109 0.00000 -0.00132 -0.00135 2.87590 D25 -2.88233 0.00108 0.00000 0.00131 0.00134 -2.88100 D26 -0.78794 0.00019 0.00000 0.00021 0.00020 -0.78774 D27 1.30646 -0.00074 0.00000 -0.00094 -0.00098 1.30548 D28 1.83006 0.00073 0.00000 0.00092 0.00097 1.83102 D29 -2.35873 -0.00017 0.00000 -0.00018 -0.00017 -2.35890 D30 -0.26434 -0.00109 0.00000 -0.00132 -0.00135 -0.26569 D31 0.25926 0.00108 0.00000 0.00131 0.00134 0.26060 D32 2.35366 0.00019 0.00000 0.00021 0.00020 2.35386 D33 -1.83513 -0.00074 0.00000 -0.00094 -0.00098 -1.83611 Item Value Threshold Converged? Maximum Force 0.226781 0.002500 NO RMS Force 0.062636 0.001667 NO Maximum Displacement 0.227219 0.010000 NO RMS Displacement 0.061123 0.006667 NO Predicted change in Energy=-1.278245D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.770453 0.454152 -0.011498 3 8 0 2.914070 0.453712 -0.019067 4 6 0 -0.295061 -1.611361 -0.011693 5 6 0 -2.361362 0.454939 0.011498 6 8 0 -3.504979 0.455379 0.019067 7 8 0 -0.294622 -2.754977 -0.019391 8 6 0 -0.295848 2.520452 0.011693 9 8 0 -0.296288 3.664068 0.019391 10 15 0 -0.297491 0.456615 2.411810 11 17 0 -1.713375 1.865382 3.185099 12 17 0 -0.810312 -1.464731 3.206906 13 17 0 1.621328 0.979249 3.206624 14 15 0 -0.293418 0.452476 -2.411810 15 17 0 0.219403 2.373822 -3.206906 16 17 0 1.122466 -0.956291 -3.185099 17 17 0 -2.212237 -0.070158 -3.206624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.065939 0.000000 3 O 3.209581 1.143642 0.000000 4 C 2.065940 2.921077 3.816163 0.000000 5 C 2.065939 4.131879 5.275520 2.922282 0.000000 6 O 3.209581 5.275520 6.419162 3.817844 1.143642 7 O 3.209581 3.816164 4.537773 1.143642 3.817843 8 C 2.065940 2.922282 3.817844 4.131879 2.921077 9 O 3.209581 3.817843 4.540293 5.275521 3.816164 10 P 2.411812 3.185722 4.027815 3.185890 3.165606 11 Cl 3.761092 4.934253 5.802821 4.931413 3.532842 12 Cl 3.772658 4.549790 5.287565 3.262877 4.037514 13 Cl 3.772507 3.264089 3.514606 4.554269 5.132791 14 P 2.411812 3.165606 4.001649 3.165437 3.185722 15 Cl 3.772658 4.037514 4.594603 5.133785 4.549790 16 Cl 3.761092 3.532842 3.901501 3.536807 4.934253 17 Cl 3.772507 5.132791 6.059206 4.032178 3.264089 6 7 8 9 10 6 O 0.000000 7 O 4.540293 0.000000 8 C 3.816163 5.275521 0.000000 9 O 4.537773 6.419162 1.143642 0.000000 10 P 4.001649 4.028036 3.165437 4.001428 0.000000 11 Cl 3.901501 5.799080 3.536807 3.907059 2.141804 12 Cl 4.594603 3.512786 5.133785 6.060450 2.141666 13 Cl 6.059206 5.293626 4.032178 4.587369 2.141668 14 P 4.027815 4.001428 3.185890 4.028036 4.823624 15 Cl 5.287565 6.060450 3.262877 3.512786 5.959265 16 Cl 5.802821 3.907059 4.931413 5.799080 5.944575 17 Cl 3.514606 4.587369 4.554269 5.293626 5.959073 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.450457 0.000000 13 Cl 3.450498 3.447595 0.000000 14 P 5.944575 5.959265 5.959073 0.000000 15 Cl 6.697154 7.545316 6.711453 2.141666 0.000000 16 Cl 7.522183 6.697154 6.696962 2.141804 3.450457 17 Cl 6.696962 6.711453 7.545013 2.141668 3.447595 16 17 16 Cl 0.000000 17 Cl 3.450498 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.065907 -0.000393 -0.011498 3 8 0 3.209524 -0.000833 -0.019067 4 6 0 0.000393 -2.065906 -0.011693 5 6 0 -2.065907 0.000393 0.011498 6 8 0 -3.209524 0.000833 0.019067 7 8 0 0.000833 -3.209522 -0.019391 8 6 0 -0.000393 2.065906 0.011693 9 8 0 -0.000833 3.209522 0.019391 10 15 0 -0.002037 0.002069 2.411810 11 17 0 -1.417920 1.410836 3.185099 12 17 0 -0.514857 -1.919277 3.206906 13 17 0 1.916782 0.524703 3.206624 14 15 0 0.002037 -0.002069 -2.411810 15 17 0 0.514857 1.919277 -3.206906 16 17 0 1.417920 -1.410836 -3.185099 17 17 0 -1.916782 -0.524703 -3.206624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2979674 0.1506044 0.1505454 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1025.9564340789 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5219. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) Virtual (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.352734165 A.U. after 13 cycles Convg = 0.1382D-08 -V/T = 2.2323 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5219. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 -0.121928255 0.000025458 -0.000816634 3 8 0.132040235 -0.000180286 -0.001178005 4 6 -0.000025056 0.121929493 -0.000828691 5 6 0.121928255 -0.000025458 0.000816634 6 8 -0.132040235 0.000180286 0.001178005 7 8 0.000180019 -0.132041250 -0.001197535 8 6 0.000025056 -0.121929493 0.000828691 9 8 -0.000180019 0.132041250 0.001197535 10 15 0.001415729 -0.001441065 -0.122555885 11 17 -0.057596149 0.057321142 0.048231504 12 17 -0.021326233 -0.077073996 0.050533482 13 17 0.076977850 0.021733984 0.050505921 14 15 -0.001415729 0.001441065 0.122555885 15 17 0.021326233 0.077073996 -0.050533482 16 17 0.057596149 -0.057321142 -0.048231504 17 17 -0.076977850 -0.021733984 -0.050505921 ------------------------------------------------------------------- Cartesian Forces: Max 0.132041250 RMS 0.064612885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132046375 RMS 0.040305949 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41435. Iteration 1 RMS(Cart)= 0.08433262 RMS(Int)= 0.00126220 Iteration 2 RMS(Cart)= 0.00223790 RMS(Int)= 0.00078208 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00078208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90406 0.01012 0.01587 0.00000 0.01588 3.91993 R2 3.90406 0.01012 0.01587 0.00000 0.01588 3.91994 R3 3.90406 0.01012 0.01587 0.00000 0.01588 3.91993 R4 3.90406 0.01012 0.01587 0.00000 0.01588 3.91994 R5 4.55766 0.02672 0.05830 0.00000 0.05830 4.61596 R6 4.55766 0.02672 0.05830 0.00000 0.05830 4.61596 R7 2.16117 0.13205 0.07548 0.00000 0.07548 2.23665 R8 2.16117 0.13205 0.07548 0.00000 0.07548 2.23665 R9 2.16117 0.13205 0.07548 0.00000 0.07548 2.23665 R10 2.16117 0.13205 0.07548 0.00000 0.07548 2.23665 R11 4.04742 0.09320 0.13846 0.00000 0.13846 4.18588 R12 4.04716 0.09301 0.13809 0.00000 0.13809 4.18525 R13 4.04717 0.09301 0.13810 0.00000 0.13810 4.18526 R14 4.04716 0.09301 0.13809 0.00000 0.13809 4.18525 R15 4.04742 0.09320 0.13846 0.00000 0.13846 4.18588 R16 4.04717 0.09301 0.13810 0.00000 0.13810 4.18526 A1 1.57038 -0.00021 -0.00058 0.00000 -0.00067 1.56972 A2 1.57121 0.00021 0.00058 0.00000 0.00067 1.57188 A3 1.57721 0.00408 0.00907 0.00000 0.00906 1.58627 A4 1.56439 -0.00408 -0.00907 0.00000 -0.00906 1.55532 A5 1.57121 0.00021 0.00058 0.00000 0.00067 1.57188 A6 1.57731 0.00415 0.00922 0.00000 0.00922 1.58653 A7 1.56428 -0.00415 -0.00922 0.00000 -0.00922 1.55506 A8 1.57038 -0.00021 -0.00058 0.00000 -0.00067 1.56972 A9 1.56439 -0.00408 -0.00907 0.00000 -0.00906 1.55532 A10 1.57721 0.00408 0.00907 0.00000 0.00906 1.58627 A11 1.56428 -0.00415 -0.00922 0.00000 -0.00922 1.55506 A12 1.57731 0.00415 0.00922 0.00000 0.00922 1.58653 A13 1.94139 0.02773 0.04350 0.00000 0.04167 1.98306 A14 1.95054 0.03321 0.05644 0.00000 0.05408 2.00462 A15 1.95042 0.03314 0.05627 0.00000 0.05391 2.00434 A16 1.87313 -0.03306 -0.05304 0.00000 -0.05461 1.81852 A17 1.87316 -0.03304 -0.05299 0.00000 -0.05456 1.81861 A18 1.87097 -0.03500 -0.05610 0.00000 -0.05858 1.81238 A19 1.95054 0.03321 0.05644 0.00000 0.05408 2.00462 A20 1.94139 0.02773 0.04350 0.00000 0.04167 1.98306 A21 1.95042 0.03314 0.05627 0.00000 0.05391 2.00434 A22 1.87313 -0.03306 -0.05304 0.00000 -0.05461 1.81852 A23 1.87097 -0.03500 -0.05610 0.00000 -0.05858 1.81238 A24 1.87316 -0.03304 -0.05299 0.00000 -0.05456 1.81861 A25 3.14265 0.00064 0.00149 0.00000 0.00149 3.14413 A26 3.14266 0.00065 0.00152 0.00000 0.00152 3.14418 A27 3.14054 -0.00064 -0.00149 0.00000 -0.00149 3.13905 A28 3.14052 -0.00065 -0.00152 0.00000 -0.00152 3.13900 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14134 -0.00021 -0.00036 0.00000 -0.00036 3.14098 A33 3.14185 0.00021 0.00036 0.00000 0.00036 3.14221 A34 3.14134 -0.00021 -0.00036 0.00000 -0.00035 3.14099 A35 3.14185 0.00021 0.00036 0.00000 0.00035 3.14220 D1 2.35890 0.00007 0.00024 0.00000 0.00021 2.35912 D2 -1.83102 -0.00050 -0.00137 0.00000 -0.00149 -1.83251 D3 0.26569 0.00066 0.00191 0.00000 0.00198 0.26766 D4 -2.35386 -0.00008 -0.00028 0.00000 -0.00025 -2.35411 D5 -0.26060 -0.00066 -0.00189 0.00000 -0.00195 -0.26255 D6 1.83611 0.00051 0.00139 0.00000 0.00151 1.83762 D7 -0.78269 0.00007 0.00024 0.00000 0.00021 -0.78248 D8 1.31057 -0.00050 -0.00137 0.00000 -0.00149 1.30908 D9 -2.87590 0.00066 0.00191 0.00000 0.00198 -2.87393 D10 0.78774 -0.00008 -0.00028 0.00000 -0.00025 0.78748 D11 2.88100 -0.00066 -0.00189 0.00000 -0.00195 2.87904 D12 -1.30548 0.00051 0.00139 0.00000 0.00151 -1.30397 D13 1.04833 0.00057 0.00161 0.00000 0.00170 1.05003 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04838 -0.00059 -0.00167 0.00000 -0.00176 -1.05014 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04833 -0.00057 -0.00161 0.00000 -0.00170 -1.05003 D18 1.04488 -0.00117 -0.00328 0.00000 -0.00346 1.04142 D19 -1.04488 0.00117 0.00328 0.00000 0.00346 -1.04142 D20 1.04838 0.00059 0.00167 0.00000 0.00176 1.05014 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.31057 0.00050 0.00137 0.00000 0.00149 -1.30908 D23 0.78269 -0.00007 -0.00024 0.00000 -0.00021 0.78248 D24 2.87590 -0.00066 -0.00191 0.00000 -0.00198 2.87393 D25 -2.88100 0.00066 0.00189 0.00000 0.00195 -2.87904 D26 -0.78774 0.00008 0.00028 0.00000 0.00025 -0.78748 D27 1.30548 -0.00051 -0.00139 0.00000 -0.00151 1.30397 D28 1.83102 0.00050 0.00137 0.00000 0.00149 1.83251 D29 -2.35890 -0.00007 -0.00024 0.00000 -0.00021 -2.35912 D30 -0.26569 -0.00066 -0.00191 0.00000 -0.00198 -0.26766 D31 0.26060 0.00066 0.00189 0.00000 0.00195 0.26255 D32 2.35386 0.00008 0.00028 0.00000 0.00025 2.35411 D33 -1.83611 -0.00051 -0.00139 0.00000 -0.00151 -1.83762 Item Value Threshold Converged? Maximum Force 0.132046 0.002500 NO RMS Force 0.040306 0.001667 NO Maximum Displacement 0.320305 0.010000 NO RMS Displacement 0.085968 0.006667 NO Predicted change in Energy=-9.544756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.778695 0.453617 -0.028089 3 8 0 2.962128 0.452530 -0.047122 4 6 0 -0.294526 -1.619598 -0.028565 5 6 0 -2.369604 0.455473 0.028089 6 8 0 -3.553037 0.456560 0.047122 7 8 0 -0.293441 -2.803025 -0.047926 8 6 0 -0.296383 2.528689 0.028565 9 8 0 -0.297469 3.712116 0.047926 10 15 0 -0.300176 0.459341 2.442653 11 17 0 -1.740538 1.892545 3.324603 12 17 0 -0.822743 -1.479757 3.376404 13 17 0 1.636525 0.991921 3.375736 14 15 0 -0.290733 0.449750 -2.442653 15 17 0 0.231834 2.388848 -3.376404 16 17 0 1.149629 -0.983454 -3.324603 17 17 0 -2.227434 -0.082830 -3.375736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.074340 0.000000 3 O 3.257924 1.183586 0.000000 4 C 2.074341 2.931974 3.860033 0.000000 5 C 2.074340 4.148680 5.332263 2.935146 0.000000 6 O 3.257924 5.332263 6.515848 3.864461 1.183586 7 O 3.257924 3.860034 4.604060 1.183586 3.864460 8 C 2.074341 2.935146 3.864461 4.148681 2.931974 9 O 3.257924 3.864460 4.610738 5.332264 3.860034 10 P 2.442662 3.228978 4.103858 3.229387 3.180042 11 Cl 3.899884 5.069128 5.962989 5.066541 3.650741 12 Cl 3.926788 4.700637 5.457061 3.448534 4.165227 13 Cl 3.926437 3.449058 3.710003 4.705130 5.248198 14 P 2.442662 3.180042 4.039762 3.179628 3.228978 15 Cl 3.926788 4.165227 4.721012 5.249069 4.700637 16 Cl 3.899884 3.650741 4.011121 3.654331 5.069128 17 Cl 3.926437 5.248198 6.188524 4.159488 3.449058 6 7 8 9 10 6 O 0.000000 7 O 4.610738 0.000000 8 C 3.860033 5.332264 0.000000 9 O 4.604060 6.515848 1.183586 0.000000 10 P 4.039762 4.104395 3.179628 4.039217 0.000000 11 Cl 4.011121 5.959566 3.654331 4.016205 2.215074 12 Cl 4.721012 3.709075 5.249069 6.189526 2.214739 13 Cl 6.188524 5.463317 4.159488 4.713185 2.214745 14 P 4.103858 4.039217 3.229387 4.104395 4.885324 15 Cl 5.457061 6.189526 3.448534 3.709075 6.153654 16 Cl 5.962989 4.016205 5.066541 5.959566 6.119219 17 Cl 3.710003 4.713185 4.705130 5.463317 6.153203 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.495348 0.000000 13 Cl 3.495467 3.486716 0.000000 14 P 6.119219 6.153654 6.153203 0.000000 15 Cl 7.002862 7.853577 7.036758 2.214739 0.000000 16 Cl 7.799768 7.002862 7.002408 2.215074 3.495348 17 Cl 7.002408 7.036758 7.852874 2.214745 3.486716 16 17 16 Cl 0.000000 17 Cl 3.495467 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.074150 -0.000928 -0.028089 3 8 0 3.257582 -0.002015 -0.047122 4 6 0 0.000928 -2.074144 -0.028565 5 6 0 -2.074150 0.000928 0.028089 6 8 0 -3.257582 0.002015 0.047122 7 8 0 0.002014 -3.257571 -0.047926 8 6 0 -0.000928 2.074144 0.028565 9 8 0 -0.002014 3.257571 0.047926 10 15 0 -0.004722 0.004796 2.442653 11 17 0 -1.445083 1.438000 3.324603 12 17 0 -0.527288 -1.934303 3.376404 13 17 0 1.931979 0.537375 3.375736 14 15 0 0.004722 -0.004796 -2.442653 15 17 0 0.527288 1.934303 -3.376404 16 17 0 1.445083 -1.438000 -3.324603 17 17 0 -1.931979 -0.537375 -3.375736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907268 0.1402051 0.1400626 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1001.7814228640 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5162. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.455930201 A.U. after 13 cycles Convg = 0.2859D-08 -V/T = 2.2343 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5162. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 -0.015988192 0.000073973 -0.000010860 3 8 0.023738334 -0.000087428 -0.000401191 4 6 -0.000073637 0.015990951 -0.000011052 5 6 0.015988192 -0.000073973 0.000010860 6 8 -0.023738334 0.000087428 0.000401191 7 8 0.000087389 -0.023741276 -0.000407050 8 6 0.000073637 -0.015990951 0.000011052 9 8 -0.000087389 0.023741276 0.000407050 10 15 0.001831382 -0.001864409 -0.082308745 11 17 -0.034684388 0.034524799 0.030849919 12 17 -0.012997699 -0.046111443 0.032403749 13 17 0.046054360 0.013246691 0.032386461 14 15 -0.001831382 0.001864409 0.082308745 15 17 0.012997699 0.046111443 -0.032403749 16 17 0.034684388 -0.034524799 -0.030849919 17 17 -0.046054360 -0.013246691 -0.032386461 ------------------------------------------------------------------- Cartesian Forces: Max 0.082308745 RMS 0.026904084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057180792 RMS 0.017627622 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.786 Quartic linear search produced a step of 1.00029. Iteration 1 RMS(Cart)= 0.08409927 RMS(Int)= 0.00121662 Iteration 2 RMS(Cart)= 0.00223901 RMS(Int)= 0.00072098 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00072098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91993 0.00776 0.01588 0.00000 0.01588 3.93582 R2 3.91994 0.00776 0.01588 0.00000 0.01588 3.93582 R3 3.91993 0.00776 0.01588 0.00000 0.01588 3.93582 R4 3.91994 0.00776 0.01588 0.00000 0.01588 3.93582 R5 4.61596 0.01333 0.05831 0.00000 0.05831 4.67428 R6 4.61596 0.01333 0.05831 0.00000 0.05831 4.67428 R7 2.23665 0.02374 0.07551 0.00000 0.07551 2.31216 R8 2.23665 0.02374 0.07550 0.00000 0.07550 2.31216 R9 2.23665 0.02374 0.07551 0.00000 0.07551 2.31216 R10 2.23665 0.02374 0.07550 0.00000 0.07550 2.31216 R11 4.18588 0.05718 0.13850 0.00000 0.13850 4.32438 R12 4.18525 0.05710 0.13813 0.00000 0.13813 4.32338 R13 4.18526 0.05710 0.13813 0.00000 0.13813 4.32340 R14 4.18525 0.05710 0.13813 0.00000 0.13813 4.32338 R15 4.18588 0.05718 0.13850 0.00000 0.13850 4.32438 R16 4.18526 0.05710 0.13813 0.00000 0.13813 4.32340 A1 1.56972 -0.00005 -0.00067 0.00000 -0.00077 1.56895 A2 1.57188 0.00005 0.00067 0.00000 0.00077 1.57265 A3 1.58627 0.00060 0.00907 0.00000 0.00906 1.59534 A4 1.55532 -0.00060 -0.00907 0.00000 -0.00906 1.54626 A5 1.57188 0.00005 0.00067 0.00000 0.00077 1.57265 A6 1.58653 0.00061 0.00922 0.00000 0.00922 1.59575 A7 1.55506 -0.00061 -0.00922 0.00000 -0.00922 1.54584 A8 1.56972 -0.00005 -0.00067 0.00000 -0.00077 1.56895 A9 1.55532 -0.00060 -0.00907 0.00000 -0.00906 1.54626 A10 1.58627 0.00060 0.00907 0.00000 0.00906 1.59534 A11 1.55506 -0.00061 -0.00922 0.00000 -0.00922 1.54584 A12 1.58653 0.00061 0.00922 0.00000 0.00922 1.59575 A13 1.98306 0.01518 0.04168 0.00000 0.03998 2.02304 A14 2.00462 0.01655 0.05409 0.00000 0.05185 2.05647 A15 2.00434 0.01654 0.05393 0.00000 0.05169 2.05603 A16 1.81852 -0.01857 -0.05462 0.00000 -0.05600 1.76253 A17 1.81861 -0.01857 -0.05457 0.00000 -0.05593 1.76267 A18 1.81238 -0.01909 -0.05860 0.00000 -0.06083 1.75155 A19 2.00462 0.01655 0.05409 0.00000 0.05185 2.05647 A20 1.98306 0.01518 0.04168 0.00000 0.03998 2.02304 A21 2.00434 0.01654 0.05393 0.00000 0.05169 2.05603 A22 1.81852 -0.01857 -0.05462 0.00000 -0.05600 1.76253 A23 1.81238 -0.01909 -0.05860 0.00000 -0.06083 1.75155 A24 1.81861 -0.01857 -0.05457 0.00000 -0.05593 1.76267 A25 3.14413 0.00003 0.00149 0.00000 0.00149 3.14562 A26 3.14418 0.00003 0.00152 0.00000 0.00152 3.14570 A27 3.13905 -0.00003 -0.00149 0.00000 -0.00149 3.13756 A28 3.13900 -0.00003 -0.00152 0.00000 -0.00152 3.13749 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14098 -0.00011 -0.00036 0.00000 -0.00036 3.14061 A33 3.14221 0.00011 0.00036 0.00000 0.00036 3.14257 A34 3.14099 -0.00011 -0.00035 0.00000 -0.00034 3.14064 A35 3.14220 0.00011 0.00035 0.00000 0.00034 3.14254 D1 2.35912 0.00001 0.00021 0.00000 0.00018 2.35930 D2 -1.83251 -0.00030 -0.00149 0.00000 -0.00160 -1.83411 D3 0.26766 0.00033 0.00198 0.00000 0.00202 0.26969 D4 -2.35411 -0.00002 -0.00025 0.00000 -0.00022 -2.35433 D5 -0.26255 -0.00033 -0.00195 0.00000 -0.00200 -0.26455 D6 1.83762 0.00030 0.00151 0.00000 0.00162 1.83925 D7 -0.78248 0.00001 0.00021 0.00000 0.00018 -0.78230 D8 1.30908 -0.00030 -0.00149 0.00000 -0.00160 1.30748 D9 -2.87393 0.00033 0.00198 0.00000 0.00202 -2.87190 D10 0.78748 -0.00002 -0.00025 0.00000 -0.00022 0.78726 D11 2.87904 -0.00033 -0.00195 0.00000 -0.00200 2.87704 D12 -1.30397 0.00030 0.00151 0.00000 0.00162 -1.30235 D13 1.05003 0.00031 0.00170 0.00000 0.00178 1.05181 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.05014 -0.00032 -0.00176 0.00000 -0.00185 -1.05199 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.05003 -0.00031 -0.00170 0.00000 -0.00178 -1.05181 D18 1.04142 -0.00063 -0.00346 0.00000 -0.00363 1.03779 D19 -1.04142 0.00063 0.00346 0.00000 0.00363 -1.03779 D20 1.05014 0.00032 0.00176 0.00000 0.00185 1.05199 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.30908 0.00030 0.00149 0.00000 0.00160 -1.30748 D23 0.78248 -0.00001 -0.00021 0.00000 -0.00018 0.78230 D24 2.87393 -0.00033 -0.00198 0.00000 -0.00202 2.87190 D25 -2.87904 0.00033 0.00195 0.00000 0.00200 -2.87704 D26 -0.78748 0.00002 0.00025 0.00000 0.00022 -0.78726 D27 1.30397 -0.00030 -0.00151 0.00000 -0.00162 1.30235 D28 1.83251 0.00030 0.00149 0.00000 0.00160 1.83411 D29 -2.35912 -0.00001 -0.00021 0.00000 -0.00018 -2.35930 D30 -0.26766 -0.00033 -0.00198 0.00000 -0.00202 -0.26969 D31 0.26255 0.00033 0.00195 0.00000 0.00200 0.26455 D32 2.35411 0.00002 0.00025 0.00000 0.00022 2.35433 D33 -1.83762 -0.00030 -0.00151 0.00000 -0.00162 -1.83925 Item Value Threshold Converged? Maximum Force 0.057181 0.002500 NO RMS Force 0.017628 0.001667 NO Maximum Displacement 0.319926 0.010000 NO RMS Displacement 0.085725 0.006667 NO Predicted change in Energy=-3.072179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.786802 0.453113 -0.045031 3 8 0 3.009940 0.451355 -0.076414 4 6 0 -0.294022 -1.627695 -0.045796 5 6 0 -2.377711 0.455978 0.045031 6 8 0 -3.600849 0.457736 0.076414 7 8 0 -0.292266 -2.850819 -0.077718 8 6 0 -0.296887 2.536786 0.045796 9 8 0 -0.298643 3.759910 0.077718 10 15 0 -0.302666 0.461868 2.473499 11 17 0 -1.764623 1.916647 3.464916 12 17 0 -0.833619 -1.488172 3.545702 13 17 0 1.645153 1.003015 3.544661 14 15 0 -0.288243 0.447223 -2.473499 15 17 0 0.242709 2.397263 -3.545702 16 17 0 1.173714 -1.007556 -3.464916 17 17 0 -2.236062 -0.093924 -3.544661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.082744 0.000000 3 O 3.306279 1.223542 0.000000 4 C 2.082744 2.942718 3.903786 0.000000 5 C 2.082744 4.165487 5.389021 2.948169 0.000000 6 O 3.306279 5.389021 6.612558 3.911402 1.223542 7 O 3.306279 3.903787 4.670002 1.223541 3.911400 8 C 2.082744 2.948169 3.911402 4.165489 2.942718 9 O 3.306279 3.911400 4.681561 5.389022 3.903787 10 P 2.473521 3.272453 4.180373 3.273102 3.194261 11 Cl 4.037554 5.203295 6.122463 5.200974 3.768958 12 Cl 4.078697 4.850624 5.626227 3.634486 4.291694 13 Cl 4.078161 3.634328 3.908855 4.855143 5.360045 14 P 2.473521 3.194261 4.077260 3.193597 3.272453 15 Cl 4.078697 4.291694 4.845625 5.360756 4.850624 16 Cl 4.037554 3.768958 4.120934 3.772161 5.203295 17 Cl 4.078161 5.360045 6.312416 4.285560 3.634328 6 7 8 9 10 6 O 0.000000 7 O 4.681561 0.000000 8 C 3.903786 5.389022 0.000000 9 O 4.670002 6.612558 1.223541 0.000000 10 P 4.077260 4.181233 3.193597 4.076378 0.000000 11 Cl 4.120934 6.119381 3.772161 4.125509 2.288364 12 Cl 4.845625 3.908842 5.360756 6.313119 2.287834 13 Cl 6.312416 5.632695 4.285560 4.837200 2.287842 14 P 4.180373 4.076378 3.273102 4.181233 4.947041 15 Cl 5.626227 6.313119 3.634486 3.908842 6.346178 16 Cl 6.122463 4.125509 5.200974 6.119381 6.293146 17 Cl 3.908855 4.837200 4.855143 5.632695 6.345485 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.530735 0.000000 13 Cl 3.530957 3.514302 0.000000 14 P 6.293146 6.346178 6.345485 0.000000 15 Cl 7.308156 8.157395 7.360979 2.287834 0.000000 16 Cl 8.075108 7.308156 7.307450 2.288364 3.530735 17 Cl 7.307450 7.360979 8.156321 2.287842 3.514302 16 17 16 Cl 0.000000 17 Cl 3.530957 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.082256 -0.001432 -0.045031 3 8 0 3.305394 -0.003190 -0.076414 4 6 0 0.001433 -2.082240 -0.045796 5 6 0 -2.082256 0.001432 0.045031 6 8 0 -3.305394 0.003190 0.076414 7 8 0 0.003189 -3.305364 -0.077718 8 6 0 -0.001433 2.082240 0.045796 9 8 0 -0.003189 3.305364 0.077718 10 15 0 -0.007211 0.007322 2.473499 11 17 0 -1.469169 1.462102 3.464916 12 17 0 -0.538164 -1.942717 3.545702 13 17 0 1.940607 0.548469 3.544661 14 15 0 0.007211 -0.007322 -2.473499 15 17 0 0.538164 1.942717 -3.545702 16 17 0 1.469169 -1.462102 -3.464916 17 17 0 -1.940607 -0.548469 -3.544661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2845843 0.1308547 0.1306314 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 979.2699596611 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.494217750 A.U. after 13 cycles Convg = 0.4461D-08 -V/T = 2.2357 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5090. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 0.065083760 -0.000012295 -0.001120883 3 8 -0.059846893 0.000053687 0.001666325 4 6 0.000012256 -0.065080708 -0.001141058 5 6 -0.065083760 0.000012295 0.001120883 6 8 0.059846893 -0.000053687 -0.001666325 7 8 -0.000053464 0.059842004 0.001695527 8 6 -0.000012256 0.065080708 0.001141058 9 8 0.000053464 -0.059842004 -0.001695527 10 15 0.001930523 -0.001964584 -0.045529389 11 17 -0.017775643 0.017699627 0.016033588 12 17 -0.006920036 -0.023556108 0.016878949 13 17 0.023524485 0.007051252 0.016869619 14 15 -0.001930523 0.001964584 0.045529389 15 17 0.006920036 0.023556108 -0.016878949 16 17 0.017775643 -0.017699627 -0.016033588 17 17 -0.023524485 -0.007051252 -0.016869619 ------------------------------------------------------------------- Cartesian Forces: Max 0.065083760 RMS 0.028273556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059869969 RMS 0.015539171 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00230 0.00230 0.03297 0.03386 0.03482 Eigenvalues --- 0.03559 0.06420 0.06420 0.10123 0.12543 Eigenvalues --- 0.12672 0.15471 0.15471 0.15471 0.15485 Eigenvalues --- 0.18851 0.21466 0.22727 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25010 Eigenvalues --- 0.25230 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 1.34048 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.96273887D-02. Quartic linear search produced a step of 0.24276. Iteration 1 RMS(Cart)= 0.04972414 RMS(Int)= 0.00032656 Iteration 2 RMS(Cart)= 0.00075562 RMS(Int)= 0.00014979 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00014979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93582 0.00522 0.00386 0.02559 0.02945 3.96526 R2 3.93582 0.00523 0.00386 0.02560 0.02946 3.96527 R3 3.93582 0.00522 0.00386 0.02559 0.02945 3.96526 R4 3.93582 0.00523 0.00386 0.02560 0.02946 3.96527 R5 4.67428 0.00425 0.01416 0.01648 0.03063 4.70491 R6 4.67428 0.00425 0.01416 0.01648 0.03063 4.70491 R7 2.31216 -0.05987 0.01833 -0.05168 -0.03335 2.27881 R8 2.31216 -0.05987 0.01833 -0.05168 -0.03335 2.27881 R9 2.31216 -0.05987 0.01833 -0.05168 -0.03335 2.27881 R10 2.31216 -0.05987 0.01833 -0.05168 -0.03335 2.27881 R11 4.32438 0.02956 0.03362 0.07905 0.11267 4.43705 R12 4.32338 0.02959 0.03353 0.07926 0.11279 4.43617 R13 4.32340 0.02959 0.03353 0.07925 0.11279 4.43618 R14 4.32338 0.02959 0.03353 0.07926 0.11279 4.43617 R15 4.32438 0.02956 0.03362 0.07905 0.11267 4.43705 R16 4.32340 0.02959 0.03353 0.07925 0.11279 4.43618 A1 1.56895 0.00006 -0.00019 0.00026 0.00005 1.56900 A2 1.57265 -0.00006 0.00019 -0.00026 -0.00005 1.57260 A3 1.59534 -0.00146 0.00220 -0.00695 -0.00475 1.59059 A4 1.54626 0.00146 -0.00220 0.00695 0.00475 1.55101 A5 1.57265 -0.00006 0.00019 -0.00026 -0.00005 1.57260 A6 1.59575 -0.00149 0.00224 -0.00707 -0.00483 1.59092 A7 1.54584 0.00149 -0.00224 0.00707 0.00483 1.55067 A8 1.56895 0.00006 -0.00019 0.00026 0.00005 1.56900 A9 1.54626 0.00146 -0.00220 0.00695 0.00475 1.55101 A10 1.59534 -0.00146 0.00220 -0.00695 -0.00475 1.59059 A11 1.54584 0.00149 -0.00224 0.00707 0.00483 1.55067 A12 1.59575 -0.00149 0.00224 -0.00707 -0.00483 1.59092 A13 2.02304 0.00616 0.00971 0.01339 0.02277 2.04581 A14 2.05647 0.00577 0.01259 0.01283 0.02494 2.08141 A15 2.05603 0.00578 0.01255 0.01285 0.02492 2.08095 A16 1.76253 -0.00747 -0.01359 -0.01818 -0.03203 1.73050 A17 1.76267 -0.00748 -0.01358 -0.01828 -0.03211 1.73056 A18 1.75155 -0.00704 -0.01477 -0.01213 -0.02740 1.72415 A19 2.05647 0.00577 0.01259 0.01283 0.02494 2.08141 A20 2.02304 0.00616 0.00971 0.01339 0.02277 2.04581 A21 2.05603 0.00578 0.01255 0.01285 0.02492 2.08095 A22 1.76253 -0.00747 -0.01359 -0.01818 -0.03203 1.73050 A23 1.75155 -0.00704 -0.01477 -0.01213 -0.02740 1.72415 A24 1.76267 -0.00748 -0.01358 -0.01828 -0.03211 1.73056 A25 3.14562 -0.00031 0.00036 -0.00140 -0.00104 3.14459 A26 3.14570 -0.00032 0.00037 -0.00142 -0.00106 3.14464 A27 3.13756 0.00031 -0.00036 0.00140 0.00104 3.13860 A28 3.13749 0.00032 -0.00037 0.00142 0.00106 3.13854 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14061 -0.00006 -0.00009 -0.00016 -0.00024 3.14037 A33 3.14257 0.00006 0.00009 0.00016 0.00024 3.14281 A34 3.14064 -0.00006 -0.00008 -0.00016 -0.00024 3.14040 A35 3.14254 0.00006 0.00008 0.00016 0.00024 3.14278 D1 2.35930 0.00000 0.00004 0.00000 0.00003 2.35933 D2 -1.83411 -0.00019 -0.00039 -0.00294 -0.00336 -1.83747 D3 0.26969 0.00021 0.00049 0.00307 0.00357 0.27326 D4 -2.35433 -0.00001 -0.00005 -0.00008 -0.00013 -2.35446 D5 -0.26455 -0.00020 -0.00049 -0.00302 -0.00352 -0.26808 D6 1.83925 0.00020 0.00039 0.00299 0.00341 1.84266 D7 -0.78230 0.00000 0.00004 0.00000 0.00003 -0.78226 D8 1.30748 -0.00019 -0.00039 -0.00294 -0.00336 1.30412 D9 -2.87190 0.00021 0.00049 0.00307 0.00357 -2.86833 D10 0.78726 -0.00001 -0.00005 -0.00008 -0.00013 0.78713 D11 2.87704 -0.00020 -0.00049 -0.00302 -0.00352 2.87352 D12 -1.30235 0.00020 0.00039 0.00299 0.00341 -1.29894 D13 1.05181 0.00020 0.00043 0.00294 0.00339 1.05521 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.05199 -0.00021 -0.00045 -0.00307 -0.00354 -1.05553 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.05181 -0.00020 -0.00043 -0.00294 -0.00339 -1.05521 D18 1.03779 -0.00040 -0.00088 -0.00601 -0.00693 1.03086 D19 -1.03779 0.00040 0.00088 0.00601 0.00693 -1.03086 D20 1.05199 0.00021 0.00045 0.00307 0.00354 1.05553 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.30748 0.00019 0.00039 0.00294 0.00336 -1.30412 D23 0.78230 0.00000 -0.00004 0.00000 -0.00003 0.78226 D24 2.87190 -0.00021 -0.00049 -0.00307 -0.00357 2.86833 D25 -2.87704 0.00020 0.00049 0.00302 0.00352 -2.87352 D26 -0.78726 0.00001 0.00005 0.00008 0.00013 -0.78713 D27 1.30235 -0.00020 -0.00039 -0.00299 -0.00341 1.29894 D28 1.83411 0.00019 0.00039 0.00294 0.00336 1.83747 D29 -2.35930 0.00000 -0.00004 0.00000 -0.00003 -2.35933 D30 -0.26969 -0.00021 -0.00049 -0.00307 -0.00357 -0.27326 D31 0.26455 0.00020 0.00049 0.00302 0.00352 0.26808 D32 2.35433 0.00001 0.00005 0.00008 0.00013 2.35446 D33 -1.83925 -0.00020 -0.00039 -0.00299 -0.00341 -1.84266 Item Value Threshold Converged? Maximum Force 0.059870 0.002500 NO RMS Force 0.015539 0.001667 NO Maximum Displacement 0.180560 0.010000 NO RMS Displacement 0.050202 0.006667 NO Predicted change in Energy=-1.593857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.802503 0.453031 -0.039327 3 8 0 3.008111 0.451042 -0.065538 4 6 0 -0.293940 -1.643404 -0.040000 5 6 0 -2.393412 0.456060 0.039327 6 8 0 -3.599020 0.458048 0.065538 7 8 0 -0.291955 -2.849003 -0.066662 8 6 0 -0.296969 2.552495 0.040000 9 8 0 -0.298954 3.758094 0.066662 10 15 0 -0.298056 0.457182 2.489728 11 17 0 -1.779228 1.931187 3.560465 12 17 0 -0.840360 -1.516915 3.638507 13 17 0 1.673736 1.009881 3.637528 14 15 0 -0.292853 0.451909 -2.489728 15 17 0 0.249451 2.426006 -3.638507 16 17 0 1.188319 -1.022096 -3.560465 17 17 0 -2.264645 -0.100790 -3.637528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.098327 0.000000 3 O 3.304217 1.205894 0.000000 4 C 2.098332 2.964813 3.910358 0.000000 5 C 2.098327 4.196654 5.402543 2.970156 0.000000 6 O 3.304217 5.402543 6.608434 3.918009 1.205894 7 O 3.304223 3.910362 4.666984 1.205895 3.918010 8 C 2.098332 2.970156 3.918009 4.196663 2.964813 9 O 3.304223 3.918010 4.678754 5.402554 3.910362 10 P 2.489731 3.287626 4.178535 3.288161 3.224125 11 Cl 4.130250 5.288879 6.185251 5.286504 3.866734 12 Cl 4.174004 4.938813 5.692410 3.721020 4.388473 13 Cl 4.173454 3.721011 3.975620 4.943267 5.458522 14 P 2.489731 3.224125 4.095493 3.223586 3.287626 15 Cl 4.174004 4.388473 4.927148 5.459361 4.938813 16 Cl 4.130250 3.866734 4.206696 3.869986 5.288879 17 Cl 4.173454 5.458522 6.392620 4.382413 3.721011 6 7 8 9 10 6 O 0.000000 7 O 4.678754 0.000000 8 C 3.910358 5.402554 0.000000 9 O 4.666984 6.608445 1.205895 0.000000 10 P 4.095493 4.179237 3.223586 4.094785 0.000000 11 Cl 4.206696 6.182090 3.869986 4.211349 2.347986 12 Cl 4.927148 3.975360 5.459361 6.393506 2.347519 13 Cl 6.392620 5.698768 4.382413 4.918868 2.347528 14 P 4.178535 4.094785 3.288161 4.179237 4.979461 15 Cl 5.692410 6.393506 3.721020 3.975360 6.459976 16 Cl 6.185251 4.211349 5.286504 6.182090 6.403312 17 Cl 3.975620 4.918868 4.943267 5.698768 6.459262 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.574488 0.000000 13 Cl 3.574592 3.564461 0.000000 14 P 6.403312 6.459976 6.459262 0.000000 15 Cl 7.495704 8.348009 7.548158 2.347519 0.000000 16 Cl 8.260499 7.495704 7.495042 2.347986 3.574488 17 Cl 7.495042 7.548158 8.346908 2.347528 3.564461 16 17 16 Cl 0.000000 17 Cl 3.574592 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.097958 -0.001515 -0.039327 3 8 0 3.303565 -0.003503 -0.065538 4 6 0 0.001514 -2.097950 -0.040000 5 6 0 -2.097958 0.001515 0.039327 6 8 0 -3.303565 0.003503 0.065538 7 8 0 0.003499 -3.303548 -0.066662 8 6 0 -0.001514 2.097950 0.040000 9 8 0 -0.003499 3.303548 0.066662 10 15 0 -0.002601 0.002637 2.489728 11 17 0 -1.483774 1.476641 3.560465 12 17 0 -0.544906 -1.971460 3.638507 13 17 0 1.969191 0.555336 3.637528 14 15 0 0.002601 -0.002637 -2.489728 15 17 0 0.544906 1.971460 -3.638507 16 17 0 1.483774 -1.476641 -3.560465 17 17 0 -1.969191 -0.555336 -3.637528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2805964 0.1256966 0.1255474 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 969.6597398014 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5060. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.516261260 A.U. after 15 cycles Convg = 0.1149D-09 -V/T = 2.2363 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5060. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 0.029236606 0.000008081 -0.000338810 3 8 -0.027550063 0.000024657 0.000751570 4 6 -0.000008194 -0.029235250 -0.000344794 5 6 -0.029236606 -0.000008081 0.000338810 6 8 0.027550063 -0.000024657 -0.000751570 7 8 -0.000024455 0.027549143 0.000764739 8 6 0.000008194 0.029235250 0.000344794 9 8 0.000024455 -0.027549143 -0.000764739 10 15 0.001140960 -0.001160718 -0.022359996 11 17 -0.007595303 0.007564450 0.007044879 12 17 -0.003040111 -0.010035453 0.007316575 13 17 0.010021093 0.003097565 0.007313334 14 15 -0.001140960 0.001160718 0.022359996 15 17 0.003040111 0.010035453 -0.007316575 16 17 0.007595303 -0.007564450 -0.007044879 17 17 -0.010021093 -0.003097565 -0.007313334 ------------------------------------------------------------------- Cartesian Forces: Max 0.029236606 RMS 0.012868826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027559898 RMS 0.006993966 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.38D+00 RLast= 3.09D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.03075 0.03160 0.03283 Eigenvalues --- 0.03360 0.06421 0.06421 0.10128 0.12543 Eigenvalues --- 0.12717 0.15088 0.15471 0.15471 0.15471 Eigenvalues --- 0.16136 0.18309 0.21110 0.24967 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25014 Eigenvalues --- 0.25143 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 1.13625 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60388534D-04. Quartic linear search produced a step of 0.84876. Iteration 1 RMS(Cart)= 0.03452764 RMS(Int)= 0.00023299 Iteration 2 RMS(Cart)= 0.00049123 RMS(Int)= 0.00011666 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96526 0.00168 0.02499 -0.00463 0.02037 3.98563 R2 3.96527 0.00168 0.02500 -0.00464 0.02036 3.98563 R3 3.96526 0.00168 0.02499 -0.00463 0.02037 3.98563 R4 3.96527 0.00168 0.02500 -0.00464 0.02036 3.98563 R5 4.70491 -0.00069 0.02600 -0.03342 -0.00742 4.69749 R6 4.70491 -0.00069 0.02600 -0.03342 -0.00742 4.69749 R7 2.27881 -0.02756 -0.02831 -0.00076 -0.02907 2.24974 R8 2.27881 -0.02756 -0.02830 -0.00076 -0.02907 2.24975 R9 2.27881 -0.02756 -0.02831 -0.00076 -0.02907 2.24974 R10 2.27881 -0.02756 -0.02830 -0.00076 -0.02907 2.24975 R11 4.43705 0.01276 0.09563 0.00375 0.09938 4.53643 R12 4.43617 0.01272 0.09573 0.00340 0.09913 4.53530 R13 4.43618 0.01272 0.09573 0.00340 0.09913 4.53532 R14 4.43617 0.01272 0.09573 0.00340 0.09913 4.53530 R15 4.43705 0.01276 0.09563 0.00375 0.09938 4.53643 R16 4.43618 0.01272 0.09573 0.00340 0.09913 4.53532 A1 1.56900 0.00004 0.00004 0.00014 0.00014 1.56913 A2 1.57260 -0.00004 -0.00004 -0.00014 -0.00014 1.57246 A3 1.59059 -0.00107 -0.00403 -0.00328 -0.00731 1.58327 A4 1.55101 0.00107 0.00403 0.00328 0.00731 1.55832 A5 1.57260 -0.00004 -0.00004 -0.00014 -0.00014 1.57246 A6 1.59092 -0.00108 -0.00410 -0.00333 -0.00743 1.58349 A7 1.55067 0.00108 0.00410 0.00334 0.00743 1.55811 A8 1.56900 0.00004 0.00004 0.00014 0.00014 1.56913 A9 1.55101 0.00107 0.00403 0.00328 0.00731 1.55832 A10 1.59059 -0.00107 -0.00403 -0.00328 -0.00731 1.58327 A11 1.55067 0.00108 0.00410 0.00333 0.00743 1.55811 A12 1.59092 -0.00108 -0.00410 -0.00334 -0.00743 1.58349 A13 2.04581 0.00240 0.01932 -0.00252 0.01665 2.06246 A14 2.08141 0.00208 0.02117 -0.00078 0.02001 2.10141 A15 2.08095 0.00208 0.02115 -0.00081 0.01997 2.10092 A16 1.73050 -0.00290 -0.02718 -0.00005 -0.02735 1.70315 A17 1.73056 -0.00291 -0.02725 -0.00012 -0.02749 1.70308 A18 1.72415 -0.00257 -0.02325 0.00526 -0.01845 1.70570 A19 2.08141 0.00208 0.02117 -0.00078 0.02001 2.10141 A20 2.04581 0.00240 0.01932 -0.00252 0.01665 2.06246 A21 2.08095 0.00208 0.02115 -0.00081 0.01997 2.10092 A22 1.73050 -0.00290 -0.02718 -0.00005 -0.02735 1.70315 A23 1.72415 -0.00257 -0.02325 0.00526 -0.01845 1.70570 A24 1.73056 -0.00291 -0.02725 -0.00012 -0.02749 1.70308 A25 3.14459 -0.00035 -0.00088 -0.00164 -0.00252 3.14207 A26 3.14464 -0.00036 -0.00090 -0.00166 -0.00256 3.14208 A27 3.13860 0.00035 0.00088 0.00164 0.00252 3.14112 A28 3.13854 0.00036 0.00090 0.00166 0.00256 3.14110 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14037 -0.00004 -0.00021 -0.00009 -0.00030 3.14007 A33 3.14281 0.00004 0.00021 0.00009 0.00030 3.14311 A34 3.14040 -0.00004 -0.00021 -0.00010 -0.00031 3.14009 A35 3.14278 0.00004 0.00021 0.00010 0.00031 3.14309 D1 2.35933 0.00000 0.00003 0.00002 0.00004 2.35936 D2 -1.83747 -0.00011 -0.00285 -0.00311 -0.00600 -1.84347 D3 0.27326 0.00011 0.00303 0.00328 0.00633 0.27959 D4 -2.35446 0.00000 -0.00011 0.00003 -0.00007 -2.35453 D5 -0.26808 -0.00011 -0.00299 -0.00310 -0.00611 -0.27418 D6 1.84266 0.00011 0.00289 0.00329 0.00623 1.84888 D7 -0.78226 0.00000 0.00003 0.00002 0.00004 -0.78223 D8 1.30412 -0.00011 -0.00285 -0.00311 -0.00600 1.29812 D9 -2.86833 0.00011 0.00303 0.00328 0.00633 -2.86200 D10 0.78713 0.00000 -0.00011 0.00003 -0.00007 0.78706 D11 2.87352 -0.00011 -0.00299 -0.00310 -0.00611 2.86741 D12 -1.29894 0.00011 0.00289 0.00329 0.00623 -1.29271 D13 1.05521 0.00011 0.00288 0.00313 0.00604 1.06125 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.05553 -0.00011 -0.00301 -0.00326 -0.00629 -1.06182 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.05521 -0.00011 -0.00288 -0.00313 -0.00604 -1.06125 D18 1.03086 -0.00022 -0.00588 -0.00639 -0.01234 1.01853 D19 -1.03086 0.00022 0.00588 0.00639 0.01234 -1.01853 D20 1.05553 0.00011 0.00301 0.00326 0.00629 1.06182 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.30412 0.00011 0.00285 0.00311 0.00600 -1.29812 D23 0.78226 0.00000 -0.00003 -0.00002 -0.00004 0.78223 D24 2.86833 -0.00011 -0.00303 -0.00328 -0.00633 2.86200 D25 -2.87352 0.00011 0.00299 0.00310 0.00611 -2.86741 D26 -0.78713 0.00000 0.00011 -0.00003 0.00007 -0.78706 D27 1.29894 -0.00011 -0.00289 -0.00329 -0.00623 1.29271 D28 1.83747 0.00011 0.00285 0.00311 0.00600 1.84347 D29 -2.35933 0.00000 -0.00003 -0.00002 -0.00004 -2.35936 D30 -0.27326 -0.00011 -0.00303 -0.00328 -0.00633 -0.27959 D31 0.26808 0.00011 0.00299 0.00310 0.00611 0.27418 D32 2.35446 0.00000 0.00011 -0.00003 0.00007 2.35453 D33 -1.84266 -0.00011 -0.00289 -0.00329 -0.00623 -1.84888 Item Value Threshold Converged? Maximum Force 0.027560 0.002500 NO RMS Force 0.006994 0.001667 NO Maximum Displacement 0.121873 0.010000 NO RMS Displacement 0.034774 0.006667 NO Predicted change in Energy=-5.077631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.813430 0.452972 -0.030414 3 8 0 3.003808 0.450711 -0.048151 4 6 0 -0.293968 -1.654331 -0.030943 5 6 0 -2.404339 0.456119 0.030414 6 8 0 -3.594717 0.458380 0.048151 7 8 0 -0.291761 -2.844706 -0.048992 8 6 0 -0.296941 2.563422 0.030943 9 8 0 -0.299148 3.753797 0.048992 10 15 0 -0.290623 0.449623 2.485794 11 17 0 -1.788393 1.940176 3.624957 12 17 0 -0.847272 -1.545841 3.697470 13 17 0 1.702348 1.017091 3.696573 14 15 0 -0.300286 0.459468 -2.485794 15 17 0 0.256363 2.454931 -3.697470 16 17 0 1.197484 -1.031085 -3.624957 17 17 0 -2.293257 -0.108000 -3.696573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.109104 0.000000 3 O 3.299616 1.190513 0.000000 4 C 2.109104 2.980244 3.912394 0.000000 5 C 2.109104 4.218209 5.408721 2.985201 0.000000 6 O 3.299616 5.408721 6.599233 3.919789 1.190513 7 O 3.299617 3.912397 4.660531 1.190514 3.919788 8 C 2.109104 2.985201 3.919789 4.218208 2.980244 9 O 3.299617 3.919788 4.672188 5.408721 3.912397 10 P 2.485804 3.279993 4.156220 3.280335 3.239866 11 Cl 4.192407 5.342905 6.218957 5.340355 3.937329 12 Cl 4.239969 4.997170 5.731206 3.770806 4.458655 13 Cl 4.239377 3.771073 4.004690 5.001614 5.533560 14 P 2.485804 3.239866 4.105998 3.239519 3.279993 15 Cl 4.239969 4.458655 4.988275 5.534648 4.997170 16 Cl 4.192407 3.937329 4.272244 3.940787 5.342905 17 Cl 4.239377 5.533560 6.456162 4.452543 3.771073 6 7 8 9 10 6 O 0.000000 7 O 4.672188 0.000000 8 C 3.912394 5.408721 0.000000 9 O 4.660531 6.599234 1.190514 0.000000 10 P 4.105998 4.156651 3.239519 4.105562 0.000000 11 Cl 4.272244 6.215537 3.940787 4.277218 2.400574 12 Cl 4.988275 4.003951 5.534648 6.457398 2.399978 13 Cl 6.456162 5.737525 4.452543 4.979999 2.399987 14 P 4.156220 4.105562 3.280335 4.156651 4.971608 15 Cl 5.731206 6.457398 3.770806 4.003951 6.523283 16 Cl 6.218957 4.277218 5.340355 6.215537 6.461288 17 Cl 4.004690 4.979999 5.001614 5.737525 6.522510 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.611548 0.000000 13 Cl 3.611438 3.615132 0.000000 14 P 6.461288 6.523283 6.522510 0.000000 15 Cl 7.619970 8.479937 7.670080 2.399978 0.000000 16 Cl 8.384814 7.619970 7.619364 2.400574 3.611548 17 Cl 7.619364 7.670080 8.478754 2.399987 3.615132 16 17 16 Cl 0.000000 17 Cl 3.611438 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.108884 -0.001573 -0.030414 3 8 0 3.299263 -0.003835 -0.048151 4 6 0 0.001486 -2.108876 -0.030943 5 6 0 -2.108884 0.001573 0.030414 6 8 0 -3.299263 0.003835 0.048151 7 8 0 0.003694 -3.299251 -0.048992 8 6 0 -0.001486 2.108876 0.030943 9 8 0 -0.003694 3.299251 0.048992 10 15 0 0.004831 -0.004922 2.485794 11 17 0 -1.492938 1.485631 3.624957 12 17 0 -0.551818 -2.000386 3.697470 13 17 0 1.997802 0.562545 3.696573 14 15 0 -0.004831 0.004922 -2.485794 15 17 0 0.551818 2.000386 -3.697470 16 17 0 1.492938 -1.485631 -3.624957 17 17 0 -1.997802 -0.562545 -3.696573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2773047 0.1225188 0.1225057 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9602967164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521995701 A.U. after 14 cycles Convg = 0.1039D-08 -V/T = 2.2365 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 -0.004057401 0.000053190 0.000024464 3 8 0.003884776 -0.000018222 0.000053493 4 6 -0.000053091 0.004057005 0.000025079 5 6 0.004057401 -0.000053190 -0.000024464 6 8 -0.003884776 0.000018222 -0.000053493 7 8 0.000018216 -0.003883941 0.000054438 8 6 0.000053091 -0.004057005 -0.000025079 9 8 -0.000018216 0.003883941 -0.000054438 10 15 0.000183482 -0.000187061 -0.002013223 11 17 -0.000554846 0.000552140 0.000371430 12 17 -0.000186165 -0.000651814 0.000290357 13 17 0.000652390 0.000191076 0.000290697 14 15 -0.000183482 0.000187061 0.002013223 15 17 0.000186165 0.000651814 -0.000290357 16 17 0.000554846 -0.000552140 -0.000371430 17 17 -0.000652390 -0.000191076 -0.000290697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057401 RMS 0.001645844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003883575 RMS 0.000896639 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.13D+00 RLast= 2.68D-01 DXMaxT set to 8.03D-01 Eigenvalues --- 0.00230 0.00230 0.02896 0.02974 0.03150 Eigenvalues --- 0.03227 0.06422 0.06422 0.10134 0.12022 Eigenvalues --- 0.12543 0.13442 0.15471 0.15471 0.15471 Eigenvalues --- 0.15698 0.17874 0.20830 0.24953 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25002 0.25016 Eigenvalues --- 0.25122 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 1.23369 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.24679146D-05. Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.00324511 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98563 -0.00017 -0.00001 -0.00085 -0.00086 3.98477 R2 3.98563 -0.00017 -0.00001 -0.00085 -0.00087 3.98476 R3 3.98563 -0.00017 -0.00001 -0.00085 -0.00086 3.98477 R4 3.98563 -0.00017 -0.00001 -0.00085 -0.00087 3.98476 R5 4.69749 -0.00106 0.00000 -0.00859 -0.00859 4.68890 R6 4.69749 -0.00106 0.00000 -0.00859 -0.00859 4.68890 R7 2.24974 0.00388 0.00002 0.00293 0.00295 2.25270 R8 2.24975 0.00388 0.00002 0.00293 0.00295 2.25270 R9 2.24974 0.00388 0.00002 0.00293 0.00295 2.25270 R10 2.24975 0.00388 0.00002 0.00293 0.00295 2.25270 R11 4.53643 0.00087 -0.00007 0.00554 0.00548 4.54191 R12 4.53530 0.00073 -0.00007 0.00503 0.00496 4.54026 R13 4.53532 0.00073 -0.00007 0.00504 0.00497 4.54029 R14 4.53530 0.00073 -0.00007 0.00503 0.00496 4.54026 R15 4.53643 0.00087 -0.00007 0.00554 0.00548 4.54191 R16 4.53532 0.00073 -0.00007 0.00504 0.00497 4.54029 A1 1.56913 0.00003 0.00000 0.00022 0.00022 1.56935 A2 1.57246 -0.00003 0.00000 -0.00022 -0.00022 1.57224 A3 1.58327 -0.00028 0.00000 -0.00113 -0.00113 1.58214 A4 1.55832 0.00028 0.00000 0.00113 0.00113 1.55945 A5 1.57246 -0.00003 0.00000 -0.00022 -0.00022 1.57224 A6 1.58349 -0.00028 0.00000 -0.00115 -0.00114 1.58234 A7 1.55811 0.00028 0.00000 0.00115 0.00114 1.55925 A8 1.56913 0.00003 0.00000 0.00022 0.00022 1.56935 A9 1.55832 0.00028 0.00000 0.00113 0.00113 1.55945 A10 1.58327 -0.00028 0.00000 -0.00113 -0.00113 1.58214 A11 1.55811 0.00028 0.00000 0.00115 0.00114 1.55925 A12 1.58349 -0.00028 0.00000 -0.00115 -0.00114 1.58234 A13 2.06246 -0.00003 -0.00001 0.00042 0.00040 2.06287 A14 2.10141 -0.00017 -0.00001 -0.00017 -0.00018 2.10123 A15 2.10092 -0.00017 -0.00001 -0.00017 -0.00018 2.10073 A16 1.70315 0.00013 0.00002 -0.00007 -0.00005 1.70310 A17 1.70308 0.00013 0.00002 -0.00007 -0.00005 1.70303 A18 1.70570 0.00023 0.00001 0.00004 0.00005 1.70575 A19 2.10141 -0.00017 -0.00001 -0.00017 -0.00018 2.10123 A20 2.06246 -0.00003 -0.00001 0.00042 0.00040 2.06287 A21 2.10092 -0.00017 -0.00001 -0.00017 -0.00018 2.10073 A22 1.70315 0.00013 0.00002 -0.00007 -0.00005 1.70310 A23 1.70570 0.00023 0.00001 0.00004 0.00005 1.70575 A24 1.70308 0.00013 0.00002 -0.00007 -0.00005 1.70303 A25 3.14207 -0.00025 0.00000 -0.00102 -0.00102 3.14105 A26 3.14208 -0.00026 0.00000 -0.00104 -0.00103 3.14105 A27 3.14112 0.00025 0.00000 0.00102 0.00102 3.14213 A28 3.14110 0.00026 0.00000 0.00103 0.00103 3.14214 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.14007 -0.00002 0.00000 -0.00008 -0.00008 3.13999 A33 3.14311 0.00002 0.00000 0.00008 0.00008 3.14319 A34 3.14009 -0.00002 0.00000 -0.00008 -0.00008 3.14001 A35 3.14309 0.00002 0.00000 0.00008 0.00008 3.14317 D1 2.35936 -0.00001 0.00000 -0.00001 -0.00001 2.35935 D2 -1.84347 0.00000 0.00000 0.00013 0.00014 -1.84334 D3 0.27959 -0.00001 0.00000 -0.00016 -0.00016 0.27943 D4 -2.35453 0.00001 0.00000 0.00018 0.00018 -2.35435 D5 -0.27418 0.00002 0.00000 0.00033 0.00033 -0.27385 D6 1.84888 0.00001 0.00000 0.00003 0.00003 1.84891 D7 -0.78223 -0.00001 0.00000 -0.00001 -0.00001 -0.78224 D8 1.29812 0.00000 0.00000 0.00013 0.00014 1.29826 D9 -2.86200 -0.00001 0.00000 -0.00016 -0.00016 -2.86216 D10 0.78706 0.00001 0.00000 0.00018 0.00018 0.78724 D11 2.86741 0.00002 0.00000 0.00033 0.00033 2.86774 D12 -1.29271 0.00001 0.00000 0.00003 0.00003 -1.29268 D13 1.06125 0.00000 0.00000 -0.00015 -0.00015 1.06109 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.06182 0.00000 0.00000 0.00014 0.00015 -1.06167 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.06125 0.00000 0.00000 0.00015 0.00015 -1.06109 D18 1.01853 0.00001 0.00001 0.00029 0.00030 1.01883 D19 -1.01853 -0.00001 -0.00001 -0.00029 -0.00030 -1.01883 D20 1.06182 0.00000 0.00000 -0.00014 -0.00015 1.06167 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.29812 0.00001 0.00000 -0.00013 -0.00014 -1.29826 D23 0.78223 0.00001 0.00000 0.00001 0.00001 0.78224 D24 2.86200 0.00001 0.00000 0.00016 0.00016 2.86216 D25 -2.86741 -0.00002 0.00000 -0.00033 -0.00033 -2.86774 D26 -0.78706 -0.00001 0.00000 -0.00018 -0.00018 -0.78724 D27 1.29271 -0.00001 0.00000 -0.00003 -0.00003 1.29268 D28 1.84347 0.00001 0.00000 -0.00013 -0.00014 1.84334 D29 -2.35936 0.00001 0.00000 0.00001 0.00001 -2.35935 D30 -0.27959 0.00001 0.00000 0.00016 0.00016 -0.27943 D31 0.27418 -0.00002 0.00000 -0.00033 -0.00033 0.27385 D32 2.35453 -0.00001 0.00000 -0.00018 -0.00018 2.35435 D33 -1.84888 -0.00001 0.00000 -0.00003 -0.00003 -1.84891 Item Value Threshold Converged? Maximum Force 0.003884 0.002500 NO RMS Force 0.000897 0.001667 YES Maximum Displacement 0.008593 0.010000 YES RMS Displacement 0.003246 0.006667 YES Predicted change in Energy=-4.626899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.813000 0.453125 -0.028559 3 8 0 3.004972 0.450872 -0.044062 4 6 0 -0.294226 -1.653899 -0.029067 5 6 0 -2.403909 0.455966 0.028559 6 8 0 -3.595881 0.458219 0.044062 7 8 0 -0.292087 -2.845869 -0.044851 8 6 0 -0.296683 2.562990 0.029067 9 8 0 -0.298823 3.754960 0.044851 10 15 0 -0.290010 0.448995 2.481247 11 17 0 -1.789061 1.940644 3.623400 12 17 0 -0.846605 -1.549291 3.693502 13 17 0 1.705713 1.016654 3.692618 14 15 0 -0.300899 0.460096 -2.481247 15 17 0 0.255696 2.458382 -3.693502 16 17 0 1.198151 -1.031553 -3.623400 17 17 0 -2.296622 -0.107563 -3.692618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108648 0.000000 3 O 3.300723 1.192075 0.000000 4 C 2.108646 2.979925 3.913437 0.000000 5 C 2.108648 4.217296 5.409371 2.984228 0.000000 6 O 3.300723 5.409371 6.601446 3.920118 1.192075 7 O 3.300721 3.913441 4.662521 1.192076 3.920114 8 C 2.108646 2.984228 3.920118 4.217291 2.979925 9 O 3.300721 3.920114 4.673325 5.409367 3.913441 10 P 2.481259 3.274415 4.151397 3.274730 3.237946 11 Cl 4.191464 5.340820 6.217109 5.338144 3.937663 12 Cl 4.238052 4.993687 5.727538 3.764782 4.458481 13 Cl 4.237460 3.765135 3.996369 4.998255 5.534319 14 P 2.481259 3.237946 4.107157 3.237624 3.274415 15 Cl 4.238052 4.458481 4.990694 5.535464 4.993687 16 Cl 4.191464 3.937663 4.274791 3.941286 5.340820 17 Cl 4.237460 5.534319 6.459931 4.452231 3.765135 6 7 8 9 10 6 O 0.000000 7 O 4.673325 0.000000 8 C 3.913437 5.409367 0.000000 9 O 4.662521 6.601443 1.192076 0.000000 10 P 4.107157 4.151784 3.237624 4.106764 0.000000 11 Cl 4.274791 6.213510 3.941286 4.280019 2.403473 12 Cl 4.990694 3.995484 5.535464 6.461254 2.402604 13 Cl 6.459931 5.734019 4.452231 4.982237 2.402617 14 P 4.151397 4.106764 3.274730 4.151784 4.962519 15 Cl 5.727538 6.461254 3.764782 3.995484 6.516361 16 Cl 6.217109 4.280019 5.338144 6.213510 6.455491 17 Cl 3.996369 4.982237 4.998255 5.734019 6.515586 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.615630 0.000000 13 Cl 3.615521 3.619171 0.000000 14 P 6.455491 6.516361 6.515586 0.000000 15 Cl 7.614863 8.476104 7.663936 2.402604 0.000000 16 Cl 8.382929 7.614863 7.614256 2.403473 3.615630 17 Cl 7.614256 7.663936 8.474920 2.402617 3.619171 16 17 16 Cl 0.000000 17 Cl 3.615521 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.108454 -0.001420 -0.028559 3 8 0 3.300427 -0.003674 -0.044062 4 6 0 0.001229 -2.108445 -0.029067 5 6 0 -2.108454 0.001420 0.028559 6 8 0 -3.300427 0.003674 0.044062 7 8 0 0.003368 -3.300415 -0.044851 8 6 0 -0.001229 2.108445 0.029067 9 8 0 -0.003368 3.300415 0.044851 10 15 0 0.005444 -0.005550 2.481247 11 17 0 -1.493606 1.486099 3.623400 12 17 0 -0.551151 -2.003836 3.693502 13 17 0 2.001167 0.562109 3.692618 14 15 0 -0.005444 0.005550 -2.481247 15 17 0 0.551151 2.003836 -3.693502 16 17 0 1.493606 -1.486099 -3.623400 17 17 0 -2.001167 -0.562109 -3.692618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769271 0.1226687 0.1226587 Standard basis: LANL2MB (5D, 7F) There are 43 symmetry adapted basis functions of AG symmetry. There are 42 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.0041855686 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 43 42 NBsUse= 85 1.00D-06 NBFU= 43 42 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522048943 A.U. after 11 cycles Convg = 0.7252D-08 -V/T = 2.2366 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000000000 0.000000000 0.000000000 2 6 -0.000325772 0.000028089 -0.000048821 3 8 0.000337231 -0.000007818 0.000073246 4 6 -0.000028129 0.000325623 -0.000049735 5 6 0.000325772 -0.000028089 0.000048821 6 8 -0.000337231 0.000007818 -0.000073246 7 8 0.000007983 -0.000337072 0.000074652 8 6 0.000028129 -0.000325623 0.000049735 9 8 -0.000007983 0.000337072 -0.000074652 10 15 0.000093900 -0.000096093 -0.000261993 11 17 -0.000165915 0.000165072 0.000093225 12 17 -0.000048098 -0.000160997 0.000020492 13 17 0.000161942 0.000050343 0.000020697 14 15 -0.000093900 0.000096093 0.000261993 15 17 0.000048098 0.000160997 -0.000020492 16 17 0.000165915 -0.000165072 -0.000093225 17 17 -0.000161942 -0.000050343 -0.000020697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337231 RMS 0.000161488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336264 RMS 0.000117389 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.15D+00 RLast= 1.90D-02 DXMaxT set to 8.03D-01 Eigenvalues --- 0.00230 0.00230 0.02897 0.02975 0.03148 Eigenvalues --- 0.03225 0.06422 0.06422 0.10115 0.10839 Eigenvalues --- 0.12543 0.13539 0.15471 0.15471 0.15471 Eigenvalues --- 0.15667 0.17876 0.20830 0.23677 0.24990 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25014 Eigenvalues --- 0.25099 0.26025 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 1.22109 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18477779D-06. Quartic linear search produced a step of 0.18080. Iteration 1 RMS(Cart)= 0.00171991 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98477 0.00001 -0.00016 0.00032 0.00016 3.98493 R2 3.98476 0.00001 -0.00016 0.00032 0.00016 3.98493 R3 3.98477 0.00001 -0.00016 0.00032 0.00016 3.98493 R4 3.98476 0.00001 -0.00016 0.00032 0.00016 3.98493 R5 4.68890 -0.00013 -0.00155 0.00009 -0.00147 4.68743 R6 4.68890 -0.00013 -0.00155 0.00009 -0.00147 4.68743 R7 2.25270 0.00034 0.00053 -0.00022 0.00032 2.25301 R8 2.25270 0.00034 0.00053 -0.00022 0.00032 2.25302 R9 2.25270 0.00034 0.00053 -0.00022 0.00032 2.25301 R10 2.25270 0.00034 0.00053 -0.00022 0.00032 2.25302 R11 4.54191 0.00025 0.00099 0.00093 0.00192 4.54382 R12 4.54026 0.00016 0.00090 0.00057 0.00146 4.54173 R13 4.54029 0.00016 0.00090 0.00057 0.00147 4.54176 R14 4.54026 0.00016 0.00090 0.00057 0.00146 4.54173 R15 4.54191 0.00025 0.00099 0.00093 0.00192 4.54382 R16 4.54029 0.00016 0.00090 0.00057 0.00147 4.54176 A1 1.56935 0.00001 0.00004 0.00012 0.00016 1.56951 A2 1.57224 -0.00001 -0.00004 -0.00012 -0.00016 1.57208 A3 1.58214 -0.00014 -0.00020 -0.00051 -0.00072 1.58143 A4 1.55945 0.00014 0.00020 0.00051 0.00072 1.56017 A5 1.57224 -0.00001 -0.00004 -0.00012 -0.00016 1.57208 A6 1.58234 -0.00014 -0.00021 -0.00052 -0.00072 1.58162 A7 1.55925 0.00014 0.00021 0.00052 0.00072 1.55997 A8 1.56935 0.00001 0.00004 0.00012 0.00016 1.56951 A9 1.55945 0.00014 0.00020 0.00051 0.00072 1.56017 A10 1.58214 -0.00014 -0.00020 -0.00051 -0.00072 1.58143 A11 1.55925 0.00014 0.00021 0.00052 0.00072 1.55997 A12 1.58234 -0.00014 -0.00021 -0.00052 -0.00072 1.58162 A13 2.06287 -0.00002 0.00007 0.00007 0.00014 2.06301 A14 2.10123 -0.00013 -0.00003 -0.00048 -0.00052 2.10072 A15 2.10073 -0.00013 -0.00003 -0.00049 -0.00052 2.10021 A16 1.70310 0.00009 -0.00001 0.00034 0.00033 1.70343 A17 1.70303 0.00009 -0.00001 0.00034 0.00033 1.70336 A18 1.70575 0.00017 0.00001 0.00051 0.00051 1.70626 A19 2.10123 -0.00013 -0.00003 -0.00048 -0.00052 2.10072 A20 2.06287 -0.00002 0.00007 0.00007 0.00014 2.06301 A21 2.10073 -0.00013 -0.00003 -0.00049 -0.00052 2.10021 A22 1.70310 0.00009 -0.00001 0.00034 0.00033 1.70343 A23 1.70575 0.00017 0.00001 0.00051 0.00051 1.70626 A24 1.70303 0.00009 -0.00001 0.00034 0.00033 1.70336 A25 3.14105 -0.00018 -0.00018 -0.00069 -0.00088 3.14017 A26 3.14105 -0.00018 -0.00019 -0.00070 -0.00089 3.14016 A27 3.14213 0.00018 0.00018 0.00069 0.00088 3.14301 A28 3.14214 0.00018 0.00019 0.00070 0.00089 3.14303 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A32 3.13999 -0.00001 -0.00001 -0.00005 -0.00006 3.13993 A33 3.14319 0.00001 0.00001 0.00005 0.00006 3.14325 A34 3.14001 -0.00001 -0.00002 -0.00005 -0.00006 3.13994 A35 3.14317 0.00001 0.00001 0.00005 0.00006 3.14324 D1 2.35935 -0.00001 0.00000 0.00004 0.00004 2.35939 D2 -1.84334 0.00000 0.00003 0.00016 0.00019 -1.84315 D3 0.27943 -0.00001 -0.00003 -0.00007 -0.00010 0.27933 D4 -2.35435 0.00001 0.00003 0.00015 0.00018 -2.35417 D5 -0.27385 0.00001 0.00006 0.00027 0.00033 -0.27352 D6 1.84891 0.00000 0.00001 0.00004 0.00004 1.84896 D7 -0.78224 -0.00001 0.00000 0.00004 0.00004 -0.78220 D8 1.29826 0.00000 0.00003 0.00016 0.00019 1.29844 D9 -2.86216 -0.00001 -0.00003 -0.00007 -0.00010 -2.86226 D10 0.78724 0.00001 0.00003 0.00015 0.00018 0.78742 D11 2.86774 0.00001 0.00006 0.00027 0.00033 2.86807 D12 -1.29268 0.00000 0.00001 0.00004 0.00004 -1.29263 D13 1.06109 0.00000 -0.00003 -0.00012 -0.00015 1.06095 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.06167 0.00000 0.00003 0.00011 0.00014 -1.06154 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.06109 0.00000 0.00003 0.00012 0.00015 -1.06095 D18 1.01883 0.00001 0.00005 0.00023 0.00028 1.01911 D19 -1.01883 -0.00001 -0.00005 -0.00023 -0.00028 -1.01911 D20 1.06167 0.00000 -0.00003 -0.00011 -0.00014 1.06154 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.29826 0.00000 -0.00003 -0.00016 -0.00019 -1.29844 D23 0.78224 0.00001 0.00000 -0.00004 -0.00004 0.78220 D24 2.86216 0.00001 0.00003 0.00007 0.00010 2.86226 D25 -2.86774 -0.00001 -0.00006 -0.00027 -0.00033 -2.86807 D26 -0.78724 -0.00001 -0.00003 -0.00015 -0.00018 -0.78742 D27 1.29268 0.00000 -0.00001 -0.00004 -0.00004 1.29263 D28 1.84334 0.00000 -0.00003 -0.00016 -0.00019 1.84315 D29 -2.35935 0.00001 0.00000 -0.00004 -0.00004 -2.35939 D30 -0.27943 0.00001 0.00003 0.00007 0.00010 -0.27933 D31 0.27385 -0.00001 -0.00006 -0.00027 -0.00033 0.27352 D32 2.35435 -0.00001 -0.00003 -0.00015 -0.00018 2.35417 D33 -1.84891 0.00000 -0.00001 -0.00004 -0.00004 -1.84896 Item Value Threshold Converged? Maximum Force 0.000336 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.005628 0.010000 YES RMS Displacement 0.001720 0.006667 YES Predicted change in Energy=-2.356442D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1086 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1086 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1086 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1086 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4813 -DE/DX = -0.0001 ! ! R6 R(1,14) 2.4813 -DE/DX = -0.0001 ! ! R7 R(2,3) 1.1921 -DE/DX = 0.0003 ! ! R8 R(4,7) 1.1921 -DE/DX = 0.0003 ! ! R9 R(5,6) 1.1921 -DE/DX = 0.0003 ! ! R10 R(8,9) 1.1921 -DE/DX = 0.0003 ! ! R11 R(10,11) 2.4035 -DE/DX = 0.0003 ! ! R12 R(10,12) 2.4026 -DE/DX = 0.0002 ! ! R13 R(10,13) 2.4026 -DE/DX = 0.0002 ! ! R14 R(14,15) 2.4026 -DE/DX = 0.0002 ! ! R15 R(14,16) 2.4035 -DE/DX = 0.0003 ! ! R16 R(14,17) 2.4026 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 89.9173 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.0827 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.6502 -DE/DX = -0.0001 ! ! A4 A(2,1,14) 89.3498 -DE/DX = 0.0001 ! ! A5 A(4,1,5) 90.0827 -DE/DX = 0.0 ! ! A6 A(4,1,10) 90.6616 -DE/DX = -0.0001 ! ! A7 A(4,1,14) 89.3384 -DE/DX = 0.0001 ! ! A8 A(5,1,8) 89.9173 -DE/DX = 0.0 ! ! A9 A(5,1,10) 89.3498 -DE/DX = 0.0001 ! ! A10 A(5,1,14) 90.6502 -DE/DX = -0.0001 ! ! A11 A(8,1,10) 89.3384 -DE/DX = 0.0001 ! ! A12 A(8,1,14) 90.6616 -DE/DX = -0.0001 ! ! A13 A(1,10,11) 118.1935 -DE/DX = 0.0 ! ! A14 A(1,10,12) 120.3917 -DE/DX = -0.0001 ! ! A15 A(1,10,13) 120.3632 -DE/DX = -0.0001 ! ! A16 A(11,10,12) 97.5807 -DE/DX = 0.0001 ! ! A17 A(11,10,13) 97.5764 -DE/DX = 0.0001 ! ! A18 A(12,10,13) 97.7323 -DE/DX = 0.0002 ! ! A19 A(1,14,15) 120.3917 -DE/DX = -0.0001 ! ! A20 A(1,14,16) 118.1935 -DE/DX = 0.0 ! ! A21 A(1,14,17) 120.3632 -DE/DX = -0.0001 ! ! A22 A(15,14,16) 97.5807 -DE/DX = 0.0001 ! ! A23 A(15,14,17) 97.7323 -DE/DX = 0.0002 ! ! A24 A(16,14,17) 97.5764 -DE/DX = 0.0001 ! ! A25 L(1,2,3,10,-1) 179.9689 -DE/DX = -0.0002 ! ! A26 L(1,4,7,10,-1) 179.9687 -DE/DX = -0.0002 ! ! A27 L(1,5,6,10,-1) 180.031 -DE/DX = 0.0002 ! ! A28 L(1,8,9,10,-1) 180.0312 -DE/DX = 0.0002 ! ! A29 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(4,1,8,2,-2) 180.0 -DE/DX = 0.0 ! ! A31 L(10,1,14,2,-2) 180.0 -DE/DX = 0.0 ! ! A32 L(1,2,3,10,-2) 179.9081 -DE/DX = 0.0 ! ! A33 L(1,4,7,10,-2) 180.0915 -DE/DX = 0.0 ! ! A34 L(1,5,6,10,-2) 179.9091 -DE/DX = 0.0 ! ! A35 L(1,8,9,10,-2) 180.0905 -DE/DX = 0.0 ! ! D1 D(2,1,10,11) 135.1808 -DE/DX = 0.0 ! ! D2 D(2,1,10,12) -105.6153 -DE/DX = 0.0 ! ! D3 D(2,1,10,13) 16.0102 -DE/DX = 0.0 ! ! D4 D(4,1,10,11) -134.8944 -DE/DX = 0.0 ! ! D5 D(4,1,10,12) -15.6905 -DE/DX = 0.0 ! ! D6 D(4,1,10,13) 105.935 -DE/DX = 0.0 ! ! D7 D(5,1,10,11) -44.8192 -DE/DX = 0.0 ! ! D8 D(5,1,10,12) 74.3847 -DE/DX = 0.0 ! ! D9 D(5,1,10,13) -163.9898 -DE/DX = 0.0 ! ! D10 D(8,1,10,11) 45.1056 -DE/DX = 0.0 ! ! D11 D(8,1,10,12) 164.3095 -DE/DX = 0.0 ! ! D12 D(8,1,10,13) -74.065 -DE/DX = 0.0 ! ! D13 D(11,10,14,15) 60.7961 -DE/DX = 0.0 ! ! D14 D(11,10,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(11,10,14,17) -60.8294 -DE/DX = 0.0 ! ! D16 D(12,10,14,15) 180.0 -DE/DX = 0.0 ! ! D17 D(12,10,14,16) -60.7961 -DE/DX = 0.0 ! ! D18 D(12,10,14,17) 58.3745 -DE/DX = 0.0 ! ! D19 D(13,10,14,15) -58.3745 -DE/DX = 0.0 ! ! D20 D(13,10,14,16) 60.8294 -DE/DX = 0.0 ! ! D21 D(13,10,14,17) 180.0 -DE/DX = 0.0 ! ! D22 D(2,1,14,15) -74.3847 -DE/DX = 0.0 ! ! D23 D(2,1,14,16) 44.8192 -DE/DX = 0.0 ! ! D24 D(2,1,14,17) 163.9898 -DE/DX = 0.0 ! ! D25 D(4,1,14,15) -164.3095 -DE/DX = 0.0 ! ! D26 D(4,1,14,16) -45.1056 -DE/DX = 0.0 ! ! D27 D(4,1,14,17) 74.065 -DE/DX = 0.0 ! ! D28 D(5,1,14,15) 105.6153 -DE/DX = 0.0 ! ! D29 D(5,1,14,16) -135.1808 -DE/DX = 0.0 ! ! D30 D(5,1,14,17) -16.0102 -DE/DX = 0.0 ! ! D31 D(8,1,14,15) 15.6905 -DE/DX = 0.0 ! ! D32 D(8,1,14,16) 134.8944 -DE/DX = 0.0 ! ! D33 D(8,1,14,17) -105.935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.295455 0.454545 0.000000 2 6 0 1.813000 0.453125 -0.028559 3 8 0 3.004972 0.450872 -0.044062 4 6 0 -0.294226 -1.653899 -0.029067 5 6 0 -2.403909 0.455966 0.028559 6 8 0 -3.595881 0.458219 0.044062 7 8 0 -0.292087 -2.845869 -0.044851 8 6 0 -0.296683 2.562990 0.029067 9 8 0 -0.298823 3.754960 0.044851 10 15 0 -0.290010 0.448995 2.481247 11 17 0 -1.789061 1.940644 3.623400 12 17 0 -0.846605 -1.549291 3.693502 13 17 0 1.705713 1.016654 3.692618 14 15 0 -0.300899 0.460096 -2.481247 15 17 0 0.255696 2.458382 -3.693502 16 17 0 1.198151 -1.031553 -3.623400 17 17 0 -2.296622 -0.107563 -3.692618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108648 0.000000 3 O 3.300723 1.192075 0.000000 4 C 2.108646 2.979925 3.913437 0.000000 5 C 2.108648 4.217296 5.409371 2.984228 0.000000 6 O 3.300723 5.409371 6.601446 3.920118 1.192075 7 O 3.300721 3.913441 4.662521 1.192076 3.920114 8 C 2.108646 2.984228 3.920118 4.217291 2.979925 9 O 3.300721 3.920114 4.673325 5.409367 3.913441 10 P 2.481259 3.274415 4.151397 3.274730 3.237946 11 Cl 4.191464 5.340820 6.217109 5.338144 3.937663 12 Cl 4.238052 4.993687 5.727538 3.764782 4.458481 13 Cl 4.237460 3.765135 3.996369 4.998255 5.534319 14 P 2.481259 3.237946 4.107157 3.237624 3.274415 15 Cl 4.238052 4.458481 4.990694 5.535464 4.993687 16 Cl 4.191464 3.937663 4.274791 3.941286 5.340820 17 Cl 4.237460 5.534319 6.459931 4.452231 3.765135 6 7 8 9 10 6 O 0.000000 7 O 4.673325 0.000000 8 C 3.913437 5.409367 0.000000 9 O 4.662521 6.601443 1.192076 0.000000 10 P 4.107157 4.151784 3.237624 4.106764 0.000000 11 Cl 4.274791 6.213510 3.941286 4.280019 2.403473 12 Cl 4.990694 3.995484 5.535464 6.461254 2.402604 13 Cl 6.459931 5.734019 4.452231 4.982237 2.402617 14 P 4.151397 4.106764 3.274730 4.151784 4.962519 15 Cl 5.727538 6.461254 3.764782 3.995484 6.516361 16 Cl 6.217109 4.280019 5.338144 6.213510 6.455491 17 Cl 3.996369 4.982237 4.998255 5.734019 6.515586 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.615630 0.000000 13 Cl 3.615521 3.619171 0.000000 14 P 6.455491 6.516361 6.515586 0.000000 15 Cl 7.614863 8.476104 7.663936 2.402604 0.000000 16 Cl 8.382929 7.614863 7.614256 2.403473 3.615630 17 Cl 7.614256 7.663936 8.474920 2.402617 3.619171 16 17 16 Cl 0.000000 17 Cl 3.615521 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CI[O(Mo),X(C4Cl6O4P2)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 2.108454 -0.001420 -0.028559 3 8 0 3.300427 -0.003674 -0.044062 4 6 0 0.001229 -2.108445 -0.029067 5 6 0 -2.108454 0.001420 0.028559 6 8 0 -3.300427 0.003674 0.044062 7 8 0 0.003368 -3.300415 -0.044851 8 6 0 -0.001229 2.108445 0.029067 9 8 0 -0.003368 3.300415 0.044851 10 15 0 0.005444 -0.005550 2.481247 11 17 0 -1.493606 1.486099 3.623400 12 17 0 -0.551151 -2.003836 3.693502 13 17 0 2.001167 0.562109 3.692618 14 15 0 -0.005444 0.005550 -2.481247 15 17 0 0.551151 2.003836 -3.693502 16 17 0 1.493606 -1.486099 -3.623400 17 17 0 -2.001167 -0.562109 -3.692618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769271 0.1226687 0.1226587 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14928 -19.14928 -19.14925 -19.14925 -10.19151 Alpha occ. eigenvalues -- -10.19116 -10.19115 -10.19068 -2.49424 -1.53342 Alpha occ. eigenvalues -- -1.51831 -1.51827 -1.16604 -1.16584 -1.16583 Alpha occ. eigenvalues -- -1.16583 -0.84410 -0.84404 -0.80854 -0.80846 Alpha occ. eigenvalues -- -0.80824 -0.80816 -0.67058 -0.66093 -0.59278 Alpha occ. eigenvalues -- -0.57653 -0.56414 -0.56407 -0.47218 -0.46784 Alpha occ. eigenvalues -- -0.46322 -0.46315 -0.46070 -0.45731 -0.45727 Alpha occ. eigenvalues -- -0.45719 -0.44980 -0.44435 -0.43220 -0.42775 Alpha occ. eigenvalues -- -0.42760 -0.42031 -0.42001 -0.40453 -0.40092 Alpha occ. eigenvalues -- -0.40089 -0.34194 -0.34193 -0.34175 -0.34172 Alpha occ. eigenvalues -- -0.33602 -0.32901 -0.32822 -0.32808 -0.32806 Alpha occ. eigenvalues -- -0.32792 -0.32476 -0.32474 -0.26765 -0.26750 Alpha occ. eigenvalues -- -0.25496 Alpha virt. eigenvalues -- -0.17929 -0.16081 -0.15118 -0.15101 -0.11030 Alpha virt. eigenvalues -- -0.10967 -0.05052 -0.05024 -0.04503 -0.03299 Alpha virt. eigenvalues -- -0.00889 0.01112 0.01116 0.03015 0.03273 Alpha virt. eigenvalues -- 0.05664 0.11445 0.11496 0.30650 0.35213 Alpha virt. eigenvalues -- 0.52698 0.53096 0.53118 0.57884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.048654 0.264328 -0.010845 0.264329 0.264328 -0.010845 2 C 0.264328 4.979277 0.517096 -0.000698 -0.000452 0.000000 3 O -0.010845 0.517096 7.524990 -0.000066 0.000000 0.000000 4 C 0.264329 -0.000698 -0.000066 4.979277 -0.000708 -0.000064 5 C 0.264328 -0.000452 0.000000 -0.000708 4.979277 0.517096 6 O -0.010845 0.000000 0.000000 -0.000064 0.517096 7.524990 7 O -0.010844 -0.000066 0.000000 0.517094 -0.000064 0.000000 8 C 0.264329 -0.000708 -0.000064 -0.000452 -0.000698 -0.000066 9 O -0.010844 -0.000064 0.000000 0.000000 -0.000066 0.000000 10 P 0.101304 0.001311 -0.000650 0.001310 0.001624 -0.000708 11 Cl -0.017753 0.000009 0.000000 0.000009 -0.000786 0.000031 12 Cl -0.016924 0.000002 0.000000 -0.001299 -0.000126 0.000003 13 Cl -0.016935 -0.001298 0.000044 0.000002 0.000007 0.000000 14 P 0.101304 0.001624 -0.000708 0.001629 0.001311 -0.000650 15 Cl -0.016924 -0.000126 0.000003 0.000007 0.000002 0.000000 16 Cl -0.017753 -0.000786 0.000031 -0.000778 0.000009 0.000000 17 Cl -0.016935 0.000007 0.000000 -0.000130 -0.001298 0.000044 7 8 9 10 11 12 1 Mo -0.010844 0.264329 -0.010844 0.101304 -0.017753 -0.016924 2 C -0.000066 -0.000708 -0.000064 0.001311 0.000009 0.000002 3 O 0.000000 -0.000064 0.000000 -0.000650 0.000000 0.000000 4 C 0.517094 -0.000452 0.000000 0.001310 0.000009 -0.001299 5 C -0.000064 -0.000698 -0.000066 0.001624 -0.000786 -0.000126 6 O 0.000000 -0.000066 0.000000 -0.000708 0.000031 0.000003 7 O 7.524994 0.000000 0.000000 -0.000650 0.000000 0.000044 8 C 0.000000 4.979277 0.517094 0.001629 -0.000778 0.000007 9 O 0.000000 0.517094 7.524994 -0.000709 0.000031 0.000000 10 P -0.000650 0.001629 -0.000709 4.178519 0.151177 0.151316 11 Cl 0.000000 -0.000778 0.000031 0.151177 7.103151 -0.015557 12 Cl 0.000044 0.000007 0.000000 0.151316 -0.015557 7.099517 13 Cl 0.000000 -0.000130 0.000003 0.151315 -0.015560 -0.015518 14 P -0.000709 0.001310 -0.000650 -0.003353 0.000011 0.000010 15 Cl 0.000000 -0.001299 0.000044 0.000010 0.000000 0.000000 16 Cl 0.000031 0.000009 0.000000 0.000011 0.000000 0.000000 17 Cl 0.000003 0.000002 0.000000 0.000010 0.000000 0.000000 13 14 15 16 17 1 Mo -0.016935 0.101304 -0.016924 -0.017753 -0.016935 2 C -0.001298 0.001624 -0.000126 -0.000786 0.000007 3 O 0.000044 -0.000708 0.000003 0.000031 0.000000 4 C 0.000002 0.001629 0.000007 -0.000778 -0.000130 5 C 0.000007 0.001311 0.000002 0.000009 -0.001298 6 O 0.000000 -0.000650 0.000000 0.000000 0.000044 7 O 0.000000 -0.000709 0.000000 0.000031 0.000003 8 C -0.000130 0.001310 -0.001299 0.000009 0.000002 9 O 0.000003 -0.000650 0.000044 0.000000 0.000000 10 P 0.151315 -0.003353 0.000010 0.000011 0.000010 11 Cl -0.015560 0.000011 0.000000 0.000000 0.000000 12 Cl -0.015518 0.000010 0.000000 0.000000 0.000000 13 Cl 7.099566 0.000010 0.000000 0.000000 0.000000 14 P 0.000010 4.178519 0.151316 0.151177 0.151315 15 Cl 0.000000 0.151316 7.099517 -0.015557 -0.015518 16 Cl 0.000000 0.151177 -0.015557 7.103151 -0.015560 17 Cl 0.000000 0.151315 -0.015518 -0.015560 7.099566 Mulliken atomic charges: 1 1 Mo -0.161976 2 C 0.240545 3 O -0.029830 4 C 0.240540 5 C 0.240545 6 O -0.029830 7 O -0.029832 8 C 0.240540 9 O -0.029832 10 P 0.266534 11 Cl -0.203985 12 Cl -0.201475 13 Cl -0.201508 14 P 0.266534 15 Cl -0.201475 16 Cl -0.203985 17 Cl -0.201508 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161976 2 C 0.240545 3 O -0.029830 4 C 0.240540 5 C 0.240545 6 O -0.029830 7 O -0.029832 8 C 0.240540 9 O -0.029832 10 P 0.266534 11 Cl -0.203985 12 Cl -0.201475 13 Cl -0.201508 14 P 0.266534 15 Cl -0.201475 16 Cl -0.203985 17 Cl -0.201508 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4913.2458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.8749 YY= -161.8740 ZZ= -205.2720 XY= 0.0419 XZ= 0.2182 YZ= -0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4654 YY= 14.4663 ZZ= -28.9317 XY= 0.0419 XZ= 0.2182 YZ= -0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2007.9893 YYYY= -2008.0498 ZZZZ= -7734.7314 XXXY= 0.3304 XXXZ= 2.7722 YYYX= 0.3261 YYYZ= -2.8414 ZZZX= 10.2075 ZZZY= -10.4025 XXYY= -657.3903 XXZZ= -1588.9007 YYZZ= -1588.8990 XXYZ= -11.3484 YYXZ= 11.1618 ZZXY= 0.4754 N-N= 9.640041855686D+02 E-N=-3.313168208834D+03 KE= 4.993838325642D+02 Symmetry AG KE= 2.500527201011D+02 Symmetry AU KE= 2.493311124631D+02 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt=loose b3lyp/lanl2mb geom=connectivity||Trans Optmisation||0,1|Mo,- 0.2954545585,0.4545454485,0.|C,1.8129996653,0.453125321,-0.028559244|O ,3.0049720689,0.4508718968,-0.0440624115|C,-0.2942256456,-1.6538994081 ,-0.0290665939|C,-2.4039087823,0.4559655761,0.028559244|O,-3.595881186 ,0.4582190002,0.0440624115|O,-0.2920865798,-2.8458693572,-0.044851359| C,-0.2966834715,2.5629903051,0.0290665939|O,-0.2988225373,3.7549602542 ,0.044851359|P,-0.2900101854,0.4489951269,2.4812471291|Cl,-1.789060520 8,1.9406441458,3.62339976|Cl,-0.8466050662,-1.5492906154,3.6935024255| Cl,1.7057127624,1.0166542986,3.6926184374|P,-0.3008989316,0.4600957701 ,-2.4812471291|Cl,0.2556959491,2.4583815124,-3.6935024255|Cl,1.1981514 038,-1.0315532487,-3.62339976|Cl,-2.2966218795,-0.1075634016,-3.692618 4374||Version=IA32W-G03RevE.01|State=1-AG|HF=-617.5220489|RMSD=7.252e- 009|RMSF=1.615e-004|Thermal=0.|Dipole=0.,0.,0.|PG=CI [O(Mo1),X(C4Cl6O4 P2)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 09:10:17 2011.