Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_6744/Gau-6782.inp -scrdir=/var/condor/execute/dir_6744/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 6783. 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: EM64L-G03RevE.01 11-Sep-2007 17-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------ # opt b3lyp/lanl2mb geom=connectivity extrabasis ------------------------------------------------ 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=2,10=1,11=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=7,6=1,11=2,16=1,25=1,30=1,74=-5,82=7/1,2,3; 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 PMe3 Optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0 -1.02128 1.34043 0. C 0 X1 1.34043 0. O 0 X2 Y1 0. C 0 X3 Y2 Z1 O 0 X4 Y3 Z2 C 0 X5 Y4 Z3 O 0 X6 Y5 Z4 C 0 X7 Y6 Z5 O 0 X8 Y7 Z6 P 0 X9 Y8 Z7 C 0 X10 Y9 Z8 H 0 X11 Y10 Z9 H 0 X12 Y11 Z10 H 0 X13 Y12 Z11 C 0 X14 Y13 Z12 H 0 X15 Y14 Z13 H 0 X16 Y15 Z14 H 0 X17 Y16 Z15 C 0 X18 Y17 Z16 H 0 X19 Y18 Z17 H 0 X20 Y19 Z18 H 0 X21 Y20 Z19 P 0 X22 Y21 Z20 C 0 X23 Y22 Z21 H 0 X24 Y23 Z22 H 0 X25 Y24 Z23 H 0 X26 Y25 Z24 C 0 X27 Y26 Z25 H 0 X28 Y27 Z26 H 0 X29 Y28 Z27 H 0 X30 Y29 Z28 C 0 X31 Y30 Z29 H 0 X32 Y31 Z30 H 0 X33 Y32 Z31 H 0 X34 Y33 Z32 Variables: X1 -3.08128 X2 -4.40128 X3 1.03872 X4 2.35872 X5 -1.02128 X6 -1.02128 X7 -1.02128 X8 -1.02128 X9 -1.02128 X10 -2.27106 X11 -2.26515 X12 -2.0171 X13 -3.24605 X14 -1.47332 X15 -0.68441 X16 -1.61728 X17 -2.37694 X18 0.68055 X19 0.6469 X20 1.37096 X21 0.99759 X22 -1.02128 X23 -0.56814 X24 -0.42751 X25 -1.35512 X26 0.3375 X27 -2.7234 X28 -3.41402 X29 -2.69059 X30 -3.03954 X31 0.22771 X32 0.22548 X33 1.20212 X34 -0.02981 Y1 1.34043 Y2 1.34043 Y3 1.34043 Y4 -0.71957 Y5 -2.03957 Y6 3.40043 Y7 4.72043 Y8 1.34043 Y9 2.58397 Y10 2.58992 Y11 3.55776 Y12 2.31577 Y13 -0.36369 Y14 -1.04874 Y15 -0.32926 Y16 -0.68815 Y17 1.801 Y18 1.93801 Y19 1.01859 Y20 2.70993 Y21 1.34043 Y22 3.04425 Y23 3.01044 Y24 3.7305 Y25 3.36673 Y26 0.88094 Y27 1.66221 Y28 0.74736 Y29 -0.02965 Y30 0.09608 Y31 0.09385 Y32 0.36076 Y33 -0.87835 Z1 0. Z2 0. Z3 0. Z4 0. Z5 0. Z6 0. Z7 2.39 Z8 3.01333 Z9 4.0833 Z10 2.64983 Z11 2.66353 Z12 3.01333 Z13 2.78263 Z14 4.07305 Z15 2.54099 Z16 3.01333 Z17 4.07399 Z18 2.7765 Z19 2.54617 Z20 -2.39 Z21 -3.01333 Z22 -4.07351 Z23 -2.77964 Z24 -2.54352 Z25 -3.01333 Z26 -2.77339 Z27 -4.07445 Z28 -2.54882 Z29 -3.01333 Z30 -4.08333 Z31 -2.65925 Z32 -2.65409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,4) 2.06 estimate D2E/DX2 ! ! R3 R(1,6) 2.06 estimate D2E/DX2 ! ! R4 R(1,8) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.39 estimate D2E/DX2 ! ! R6 R(1,23) 2.39 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.87 estimate D2E/DX2 ! ! R12 R(10,15) 1.87 estimate D2E/DX2 ! ! R13 R(10,19) 1.87 estimate D2E/DX2 ! ! R14 R(11,12) 1.07 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.07 estimate D2E/DX2 ! ! R21 R(19,21) 1.07 estimate D2E/DX2 ! ! R22 R(19,22) 1.07 estimate D2E/DX2 ! ! R23 R(23,24) 1.87 estimate D2E/DX2 ! ! R24 R(23,28) 1.87 estimate D2E/DX2 ! ! R25 R(23,32) 1.87 estimate D2E/DX2 ! ! R26 R(24,25) 1.07 estimate D2E/DX2 ! ! R27 R(24,26) 1.07 estimate D2E/DX2 ! ! R28 R(24,27) 1.07 estimate D2E/DX2 ! ! R29 R(28,29) 1.07 estimate D2E/DX2 ! ! R30 R(28,30) 1.07 estimate D2E/DX2 ! ! R31 R(28,31) 1.07 estimate D2E/DX2 ! ! R32 R(32,33) 1.07 estimate D2E/DX2 ! ! R33 R(32,34) 1.07 estimate D2E/DX2 ! ! R34 R(32,35) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 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(2,1,23) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,23) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(6,1,23) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(8,1,23) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,15) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,19) 109.4712 estimate D2E/DX2 ! ! A16 A(11,10,15) 109.4712 estimate D2E/DX2 ! ! A17 A(11,10,19) 109.4713 estimate D2E/DX2 ! ! A18 A(15,10,19) 109.4712 estimate D2E/DX2 ! ! A19 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A25 A(10,15,16) 109.4712 estimate D2E/DX2 ! ! A26 A(10,15,17) 109.4712 estimate D2E/DX2 ! ! A27 A(10,15,18) 109.4712 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A29 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A30 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A31 A(10,19,20) 109.4712 estimate D2E/DX2 ! ! A32 A(10,19,21) 109.4712 estimate D2E/DX2 ! ! A33 A(10,19,22) 109.4712 estimate D2E/DX2 ! ! A34 A(20,19,21) 109.4713 estimate D2E/DX2 ! ! A35 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A36 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! A37 A(1,23,24) 109.4712 estimate D2E/DX2 ! ! A38 A(1,23,28) 109.4712 estimate D2E/DX2 ! ! A39 A(1,23,32) 109.4712 estimate D2E/DX2 ! ! A40 A(24,23,28) 109.4712 estimate D2E/DX2 ! ! A41 A(24,23,32) 109.4712 estimate D2E/DX2 ! ! A42 A(28,23,32) 109.4713 estimate D2E/DX2 ! ! A43 A(23,24,25) 109.4712 estimate D2E/DX2 ! ! A44 A(23,24,26) 109.4712 estimate D2E/DX2 ! ! A45 A(23,24,27) 109.4712 estimate D2E/DX2 ! ! A46 A(25,24,26) 109.4713 estimate D2E/DX2 ! ! A47 A(25,24,27) 109.4712 estimate D2E/DX2 ! ! A48 A(26,24,27) 109.4712 estimate D2E/DX2 ! ! A49 A(23,28,29) 109.4712 estimate D2E/DX2 ! ! A50 A(23,28,30) 109.4712 estimate D2E/DX2 ! ! A51 A(23,28,31) 109.4712 estimate D2E/DX2 ! ! A52 A(29,28,30) 109.4713 estimate D2E/DX2 ! ! A53 A(29,28,31) 109.4712 estimate D2E/DX2 ! ! A54 A(30,28,31) 109.4712 estimate D2E/DX2 ! ! A55 A(23,32,33) 109.4712 estimate D2E/DX2 ! ! A56 A(23,32,34) 109.4712 estimate D2E/DX2 ! ! A57 A(23,32,35) 109.4712 estimate D2E/DX2 ! ! A58 A(33,32,34) 109.4713 estimate D2E/DX2 ! ! A59 A(33,32,35) 109.4712 estimate D2E/DX2 ! ! A60 A(34,32,35) 109.4712 estimate D2E/DX2 ! ! A61 L(1,2,3,10,-1) 180.0 estimate D2E/DX2 ! ! A62 L(1,4,5,10,-1) 180.0 estimate D2E/DX2 ! ! A63 L(1,6,7,10,-1) 180.0 estimate D2E/DX2 ! ! A64 L(1,8,9,10,-1) 180.0 estimate D2E/DX2 ! ! A65 L(2,1,4,6,-2) 180.0 estimate D2E/DX2 ! ! A66 L(6,1,8,2,-2) 180.0 estimate D2E/DX2 ! ! A67 L(10,1,23,2,-2) 180.0 estimate D2E/DX2 ! ! A68 L(1,2,3,10,-2) 180.0 estimate D2E/DX2 ! ! A69 L(1,4,5,10,-2) 180.0 estimate D2E/DX2 ! ! A70 L(1,6,7,10,-2) 180.0 estimate D2E/DX2 ! ! A71 L(1,8,9,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,10,11) -44.8566 estimate D2E/DX2 ! ! D2 D(2,1,10,15) 75.1434 estimate D2E/DX2 ! ! D3 D(2,1,10,19) -164.8566 estimate D2E/DX2 ! ! D4 D(4,1,10,11) 135.1434 estimate D2E/DX2 ! ! D5 D(4,1,10,15) -104.8566 estimate D2E/DX2 ! ! D6 D(4,1,10,19) 15.1434 estimate D2E/DX2 ! ! D7 D(6,1,10,11) -134.8566 estimate D2E/DX2 ! ! D8 D(6,1,10,15) -14.8566 estimate D2E/DX2 ! ! D9 D(6,1,10,19) 105.1434 estimate D2E/DX2 ! ! D10 D(8,1,10,11) 45.1434 estimate D2E/DX2 ! ! D11 D(8,1,10,15) 165.1434 estimate D2E/DX2 ! ! D12 D(8,1,10,19) -74.8566 estimate D2E/DX2 ! ! D13 D(11,10,23,24) 60.0367 estimate D2E/DX2 ! ! D14 D(11,10,23,28) -59.9633 estimate D2E/DX2 ! ! D15 D(11,10,23,32) -179.9633 estimate D2E/DX2 ! ! D16 D(15,10,23,24) -179.9633 estimate D2E/DX2 ! ! D17 D(15,10,23,28) 60.0367 estimate D2E/DX2 ! ! D18 D(15,10,23,32) -59.9633 estimate D2E/DX2 ! ! D19 D(19,10,23,24) -59.9633 estimate D2E/DX2 ! ! D20 D(19,10,23,28) -179.9633 estimate D2E/DX2 ! ! D21 D(19,10,23,32) 60.0367 estimate D2E/DX2 ! ! D22 D(2,1,23,24) 104.8933 estimate D2E/DX2 ! ! D23 D(2,1,23,28) -15.1067 estimate D2E/DX2 ! ! D24 D(2,1,23,32) -135.1067 estimate D2E/DX2 ! ! D25 D(4,1,23,24) -75.1067 estimate D2E/DX2 ! ! D26 D(4,1,23,28) 164.8933 estimate D2E/DX2 ! ! D27 D(4,1,23,32) 44.8933 estimate D2E/DX2 ! ! D28 D(6,1,23,24) -165.1067 estimate D2E/DX2 ! ! D29 D(6,1,23,28) 74.8933 estimate D2E/DX2 ! ! D30 D(6,1,23,32) -45.1067 estimate D2E/DX2 ! ! D31 D(8,1,23,24) 14.8933 estimate D2E/DX2 ! ! D32 D(8,1,23,28) -105.1067 estimate D2E/DX2 ! ! D33 D(8,1,23,32) 134.8933 estimate D2E/DX2 ! ! D34 D(1,10,11,12) -179.5234 estimate D2E/DX2 ! ! D35 D(1,10,11,13) -59.5234 estimate D2E/DX2 ! ! D36 D(1,10,11,14) 60.4766 estimate D2E/DX2 ! ! D37 D(15,10,11,12) 60.4766 estimate D2E/DX2 ! ! D38 D(15,10,11,13) -179.5234 estimate D2E/DX2 ! ! D39 D(15,10,11,14) -59.5234 estimate D2E/DX2 ! ! D40 D(19,10,11,12) -59.5234 estimate D2E/DX2 ! ! D41 D(19,10,11,13) 60.4766 estimate D2E/DX2 ! ! D42 D(19,10,11,14) -179.5234 estimate D2E/DX2 ! ! D43 D(1,10,15,16) 68.4347 estimate D2E/DX2 ! ! D44 D(1,10,15,17) -171.5653 estimate D2E/DX2 ! ! D45 D(1,10,15,18) -51.5653 estimate D2E/DX2 ! ! D46 D(11,10,15,16) -171.5654 estimate D2E/DX2 ! ! D47 D(11,10,15,17) -51.5653 estimate D2E/DX2 ! ! D48 D(11,10,15,18) 68.4347 estimate D2E/DX2 ! ! D49 D(19,10,15,16) -51.5653 estimate D2E/DX2 ! ! D50 D(19,10,15,17) 68.4347 estimate D2E/DX2 ! ! D51 D(19,10,15,18) -171.5653 estimate D2E/DX2 ! ! D52 D(1,10,19,20) 171.9629 estimate D2E/DX2 ! ! D53 D(1,10,19,21) -68.0371 estimate D2E/DX2 ! ! D54 D(1,10,19,22) 51.9629 estimate D2E/DX2 ! ! D55 D(11,10,19,20) 51.9629 estimate D2E/DX2 ! ! D56 D(11,10,19,21) 171.9629 estimate D2E/DX2 ! ! D57 D(11,10,19,22) -68.0371 estimate D2E/DX2 ! ! D58 D(15,10,19,20) -68.0371 estimate D2E/DX2 ! ! D59 D(15,10,19,21) 51.9629 estimate D2E/DX2 ! ! D60 D(15,10,19,22) 171.9629 estimate D2E/DX2 ! ! D61 D(1,23,24,25) 171.7593 estimate D2E/DX2 ! ! D62 D(1,23,24,26) -68.2407 estimate D2E/DX2 ! ! D63 D(1,23,24,27) 51.7593 estimate D2E/DX2 ! ! D64 D(28,23,24,25) -68.2408 estimate D2E/DX2 ! ! D65 D(28,23,24,26) 51.7593 estimate D2E/DX2 ! ! D66 D(28,23,24,27) 171.7592 estimate D2E/DX2 ! ! D67 D(32,23,24,25) 51.7593 estimate D2E/DX2 ! ! D68 D(32,23,24,26) 171.7593 estimate D2E/DX2 ! ! D69 D(32,23,24,27) -68.2407 estimate D2E/DX2 ! ! D70 D(1,23,28,29) 67.8348 estimate D2E/DX2 ! ! D71 D(1,23,28,30) -172.1652 estimate D2E/DX2 ! ! D72 D(1,23,28,31) -52.1652 estimate D2E/DX2 ! ! D73 D(24,23,28,29) -52.1652 estimate D2E/DX2 ! ! D74 D(24,23,28,30) 67.8348 estimate D2E/DX2 ! ! D75 D(24,23,28,31) -172.1652 estimate D2E/DX2 ! ! D76 D(32,23,28,29) -172.1652 estimate D2E/DX2 ! ! D77 D(32,23,28,30) -52.1652 estimate D2E/DX2 ! ! D78 D(32,23,28,31) 67.8348 estimate D2E/DX2 ! ! D79 D(1,23,32,33) 179.8207 estimate D2E/DX2 ! ! D80 D(1,23,32,34) -60.1793 estimate D2E/DX2 ! ! D81 D(1,23,32,35) 59.8207 estimate D2E/DX2 ! ! D82 D(24,23,32,33) -60.1793 estimate D2E/DX2 ! ! D83 D(24,23,32,34) 59.8207 estimate D2E/DX2 ! ! D84 D(24,23,32,35) 179.8207 estimate D2E/DX2 ! ! D85 D(28,23,32,33) 59.8207 estimate D2E/DX2 ! ! D86 D(28,23,32,34) 179.8207 estimate D2E/DX2 ! ! D87 D(28,23,32,35) -60.1793 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 202 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021277 1.340426 0.000000 2 6 0 -3.081277 1.340426 0.000000 3 8 0 -4.401277 1.340426 0.000000 4 6 0 1.038723 1.340426 0.000000 5 8 0 2.358723 1.340426 0.000000 6 6 0 -1.021277 -0.719574 0.000000 7 8 0 -1.021277 -2.039574 0.000000 8 6 0 -1.021277 3.400426 0.000000 9 8 0 -1.021277 4.720426 0.000000 10 15 0 -1.021277 1.340426 2.390000 11 6 0 -2.271060 2.583968 3.013333 12 1 0 -2.265150 2.589924 4.083300 13 1 0 -2.017096 3.557758 2.649831 14 1 0 -3.246052 2.315765 2.663534 15 6 0 -1.473324 -0.363690 3.013334 16 1 0 -0.684409 -1.048736 2.782630 17 1 0 -1.617283 -0.329264 4.073046 18 1 0 -2.376938 -0.688150 2.540991 19 6 0 0.680554 1.800999 3.013333 20 1 0 0.646896 1.938010 4.073991 21 1 0 1.370955 1.018594 2.776500 22 1 0 0.997586 2.709928 2.546174 23 15 0 -1.021277 1.340426 -2.390000 24 6 0 -0.568138 3.044251 -3.013334 25 1 0 -0.427508 3.010442 -4.073513 26 1 0 -1.355124 3.730501 -2.779638 27 1 0 0.337501 3.366725 -2.543516 28 6 0 -2.723402 0.880943 -3.013333 29 1 0 -3.414016 1.662211 -2.773388 30 1 0 -2.690593 0.747359 -4.074454 31 1 0 -3.039541 -0.029654 -2.548822 32 6 0 0.227710 0.096083 -3.013333 33 1 0 0.225483 0.093845 -4.083328 34 1 0 1.202118 0.360756 -2.659246 35 1 0 -0.029810 -0.878354 -2.654090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 O 3.380000 1.320000 0.000000 4 C 2.060000 4.120000 5.440000 0.000000 5 O 3.380000 5.440000 6.760000 1.320000 0.000000 6 C 2.060000 2.913280 3.958282 2.913280 3.958282 7 O 3.380000 3.958282 4.780042 3.958282 4.780042 8 C 2.060000 2.913280 3.958282 2.913280 3.958282 9 O 3.380000 3.958282 4.780042 3.958282 4.780042 10 P 2.390000 3.155265 4.139626 3.155265 4.139626 11 C 3.491208 3.359021 3.894148 4.645561 5.662285 12 H 4.447674 4.347487 4.774686 5.399089 6.294028 13 H 3.595806 3.615335 4.197914 4.612613 5.575479 14 H 3.604903 2.841277 3.062719 5.138580 6.281656 15 C 3.491208 3.817028 4.533993 4.277215 5.164182 16 H 3.683016 4.381335 5.221708 4.052198 4.765688 17 H 4.442161 4.639057 5.208473 5.141200 5.931795 18 H 3.522722 3.326838 3.830105 4.715771 5.744410 19 C 3.491208 4.841867 5.925986 3.069297 3.479735 20 H 4.442669 5.554618 6.514488 4.136186 4.459244 21 H 3.679036 5.256891 6.413360 2.814766 2.964492 22 H 3.526236 4.999566 6.124235 2.891406 3.195502 23 P 2.390000 3.155265 4.139626 3.155265 4.139626 24 C 3.491208 4.277741 5.164896 3.816439 4.533180 25 H 4.442412 5.140520 5.930708 4.640291 5.210139 26 H 3.681074 4.051969 4.766329 4.378282 5.218382 27 H 3.524435 4.718411 5.747293 3.326722 3.828930 28 C 3.491208 3.069100 3.479448 4.841992 5.926154 29 H 3.677013 2.811751 2.961404 5.255674 6.412468 30 H 4.442918 4.135884 4.458626 5.555241 6.515252 31 H 3.528031 2.894020 3.198114 5.000585 6.124939 32 C 3.491208 4.645208 5.661809 3.359510 3.894840 33 H 4.447689 5.400203 6.295589 4.346135 4.772656 34 H 3.602059 5.136031 6.279282 2.838669 3.060895 35 H 3.598637 4.612877 5.574666 3.620627 4.203840 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 4.120000 5.440000 0.000000 9 O 5.440000 6.760000 1.320000 0.000000 10 P 3.155265 4.139626 3.155265 4.139626 0.000000 11 C 4.642793 5.658558 3.362847 3.899562 1.870000 12 H 5.401235 6.297048 4.344821 4.770702 2.444531 13 H 5.129214 6.272431 2.835139 3.060237 2.444531 14 H 4.610567 5.568934 3.636004 4.222136 2.444531 15 C 3.067765 3.477516 4.842839 5.927289 1.870000 16 H 2.822208 2.972923 5.258474 6.414027 2.444531 17 H 4.134885 4.457588 5.554774 6.514929 2.444531 18 H 2.880181 3.181321 5.001090 6.127572 2.444531 19 C 4.281319 5.169759 3.812423 4.527633 1.870000 20 H 5.142271 5.933075 4.638843 5.207882 2.444531 21 H 4.056225 4.773272 4.370909 5.209154 2.444531 22 H 4.724436 5.754701 3.321986 3.821113 2.444531 23 P 3.155265 4.139626 3.155265 4.139626 4.780000 24 C 4.842716 5.927124 3.067959 3.477798 5.683693 25 H 5.555096 6.515269 4.134992 4.457590 6.702128 26 H 5.257472 6.413393 2.819006 2.969477 5.705180 27 H 5.001359 6.127302 2.883902 3.185633 5.503794 28 C 3.813012 4.528446 4.280794 5.169046 5.683693 29 H 4.369186 5.207696 4.054414 4.771746 5.699941 30 H 4.641087 5.211026 5.140677 5.930688 6.702799 31 H 3.323534 3.822259 4.726027 5.756139 5.508400 32 C 3.362356 3.898869 4.643148 5.659036 5.683693 33 H 4.346220 4.772783 5.400134 6.295492 6.709124 34 H 3.630728 4.216238 4.610279 5.569721 5.603403 35 H 2.837677 3.061966 5.131779 6.274834 5.599003 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 C 3.053697 3.239699 3.975623 3.231780 0.000000 16 H 3.970796 4.174965 4.797237 4.230375 1.070000 17 H 3.168176 2.990234 4.158646 3.411128 1.070000 18 H 3.307729 3.624498 4.262519 3.129518 1.070000 19 C 3.053698 3.231781 3.239700 3.975623 3.053697 20 H 3.171234 2.984140 3.427634 4.157780 3.304262 21 H 3.971242 4.171099 4.235834 4.797100 3.171234 22 H 3.304263 3.608685 3.133348 4.263520 3.971242 23 P 5.683693 6.709104 5.595365 5.607060 5.683693 24 C 6.279531 7.310846 5.868100 6.318919 6.982416 25 H 7.335117 8.371819 6.930346 7.335841 7.918453 26 H 5.975951 7.016337 5.472402 5.933398 7.094709 27 H 6.188366 7.161837 5.705390 6.407788 6.933517 28 C 6.278981 7.313878 6.303620 5.878665 6.279531 29 H 5.970102 7.013894 5.912342 5.478637 6.430918 30 H 7.333885 8.374067 7.319013 6.940383 7.276875 31 H 6.193476 7.172650 6.398508 5.719466 5.788108 32 C 6.982415 7.924379 7.006694 7.015756 6.278982 33 H 7.924395 8.895363 7.897042 7.906240 7.311490 34 H 7.013116 7.902725 6.983585 7.206960 6.313555 35 H 7.009320 7.900514 7.194441 6.987399 5.870972 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 C 3.168175 3.307729 3.970797 0.000000 20 H 3.515770 3.204222 4.288400 1.070000 0.000000 21 H 2.915204 3.525241 4.124942 1.070000 1.747303 22 H 4.124630 4.290171 4.788985 1.070000 1.747303 23 P 5.707686 6.701795 5.501601 5.683693 6.702468 24 C 7.096426 7.918212 6.932034 6.278982 7.275317 25 H 7.971802 8.884573 7.825058 7.274197 8.287718 26 H 7.364088 7.969298 6.991257 6.436263 7.361613 27 H 6.993457 7.826903 7.047156 5.783404 6.777046 28 C 6.440058 7.273573 5.782093 6.982415 7.918741 29 H 6.757908 7.353087 5.902741 7.090198 7.965781 30 H 7.366841 8.288116 6.776665 7.919060 8.885586 31 H 5.916888 6.779508 5.174830 6.937432 7.830911 32 C 5.977939 7.334963 6.184637 6.279530 7.334750 33 H 7.019600 8.372649 7.160008 7.313280 8.373791 34 H 5.929559 7.331365 6.399399 5.875753 6.937757 35 H 5.478637 6.933681 5.703864 6.308980 7.325088 21 22 23 24 25 21 H 0.000000 22 H 1.747303 0.000000 23 P 5.702550 5.506101 0.000000 24 C 6.433160 5.785446 1.870000 0.000000 25 H 7.356943 6.778012 2.444531 1.070000 0.000000 26 H 6.756969 5.911098 2.444531 1.070000 1.747303 27 H 5.906295 5.174170 2.444531 1.070000 1.747303 28 C 7.092593 6.935348 1.870000 3.053697 3.306037 29 H 7.356049 6.989827 2.444531 3.172795 3.525235 30 H 7.969023 7.828605 2.444531 3.302500 3.200484 31 H 6.993594 7.054267 2.444531 3.971460 4.288308 32 C 5.973291 6.191365 1.870000 3.053697 3.169666 33 H 7.016018 7.168705 2.444531 3.237223 2.988818 34 H 5.478010 5.714616 2.444531 3.234244 3.417115 35 H 5.920462 6.401098 2.444531 3.975636 4.158805 26 27 28 29 30 26 H 0.000000 27 H 1.747303 0.000000 28 C 3.169666 3.971016 0.000000 29 H 2.918372 4.126995 1.070000 0.000000 30 H 3.515560 4.286514 1.070000 1.747303 0.000000 31 H 4.126657 4.789555 1.070000 1.747303 1.747303 32 C 3.971016 3.306037 3.053698 3.971460 3.172796 33 H 4.174110 3.618744 3.234244 4.173927 2.988421 34 H 4.231922 3.129985 3.975636 4.797448 4.159986 35 H 4.797266 4.262375 3.237224 4.233385 3.426389 31 32 33 34 35 31 H 0.000000 32 C 3.302501 0.000000 33 H 3.609757 1.070000 0.000000 34 H 4.261020 1.070000 1.747303 0.000000 35 H 3.128875 1.070000 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.000000 2.000934 -0.489759 3 8 0 0.000000 3.283086 -0.803585 4 6 0 0.000000 -2.000934 0.489759 5 8 0 0.000000 -3.283086 0.803585 6 6 0 0.000000 0.489759 2.000934 7 8 0 0.000000 0.803585 3.283086 8 6 0 0.000000 -0.489759 -2.000934 9 8 0 0.000000 -0.803585 -3.283086 10 15 0 2.390000 0.000000 0.000000 11 6 0 3.013333 0.918300 -1.505019 12 1 0 4.083300 0.911143 -1.509400 13 1 0 2.649830 0.440102 -2.390509 14 1 0 2.663534 1.929100 -1.476308 15 6 0 3.013334 0.844234 1.547780 16 1 0 2.782630 0.240807 2.400747 17 1 0 4.073046 0.975881 1.480116 18 1 0 2.540992 1.799078 1.648105 19 6 0 3.013333 -1.762535 -0.042762 20 1 0 4.073991 -1.762416 -0.183847 21 1 0 2.776500 -2.247125 0.881350 22 1 0 2.546173 -2.286571 -0.850256 23 15 0 -2.390000 0.000000 0.000000 24 6 0 -3.013334 -0.845225 -1.547239 25 1 0 -4.073513 -0.973785 -1.480965 26 1 0 -2.779639 -0.243958 -2.400916 27 1 0 -2.543517 -1.801564 -1.645154 28 6 0 -3.013333 1.762562 0.041633 29 1 0 -2.773388 2.247629 -0.881425 30 1 0 -4.074454 1.762453 0.179187 31 1 0 -2.548822 2.286128 0.850959 32 6 0 -3.013333 -0.917336 1.505607 33 1 0 -4.083328 -0.914640 1.507251 34 1 0 -2.659246 -1.926730 1.480186 35 1 0 -2.654090 -0.435530 2.390880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4047469 0.2779680 0.2779679 Standard basis: LANL2MB (5D, 7F) There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1263.5632204946 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10430. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 30302717. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.426195528 A.U. after 15 cycles Convg = 0.6144D-08 -V/T = 2.0913 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.95400 -18.95399 -18.95395 -18.95393 -10.04007 Alpha occ. eigenvalues -- -10.03961 -10.03960 -10.03915 -10.02655 -10.02654 Alpha occ. eigenvalues -- -10.02652 -10.02651 -10.02597 -10.02597 -2.33075 Alpha occ. eigenvalues -- -1.36560 -1.36557 -1.35965 -0.96570 -0.96519 Alpha occ. eigenvalues -- -0.96518 -0.96516 -0.74443 -0.74356 -0.68481 Alpha occ. eigenvalues -- -0.68457 -0.68448 -0.68430 -0.52995 -0.52282 Alpha occ. eigenvalues -- -0.48979 -0.46715 -0.45398 -0.45364 -0.42543 Alpha occ. eigenvalues -- -0.42090 -0.41844 -0.41689 -0.41619 -0.41542 Alpha occ. eigenvalues -- -0.39624 -0.39570 -0.39462 -0.39215 -0.38477 Alpha occ. eigenvalues -- -0.38459 -0.33038 -0.32600 -0.32592 -0.32467 Alpha occ. eigenvalues -- -0.32431 -0.32015 -0.30563 -0.29535 -0.29524 Alpha occ. eigenvalues -- -0.28860 -0.28546 -0.28499 -0.27750 -0.27217 Alpha occ. eigenvalues -- -0.25819 -0.25805 -0.25139 -0.18927 -0.12763 Alpha occ. eigenvalues -- -0.11949 -0.11937 Alpha virt. eigenvalues -- 0.03392 0.03398 0.03987 0.05158 0.08123 Alpha virt. eigenvalues -- 0.11685 0.11698 0.14445 0.14696 0.15216 Alpha virt. eigenvalues -- 0.16166 0.16305 0.18944 0.19492 0.19580 Alpha virt. eigenvalues -- 0.19719 0.20051 0.22479 0.34545 0.38303 Alpha virt. eigenvalues -- 0.41251 0.41503 0.41670 0.41951 0.45335 Alpha virt. eigenvalues -- 0.45500 0.46309 0.46402 0.46691 0.46786 Alpha virt. eigenvalues -- 0.47431 0.47599 0.49027 0.49140 0.49145 Alpha virt. eigenvalues -- 0.49907 0.50046 0.54941 0.56365 0.57034 Alpha virt. eigenvalues -- 0.62663 0.74850 0.75096 0.75211 0.76125 Alpha virt. eigenvalues -- 0.76154 0.80426 0.84634 0.91114 0.91121 Alpha virt. eigenvalues -- 0.91232 0.91261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.327663 0.315470 -0.009946 0.315467 -0.009946 0.315462 2 C 0.315470 5.115428 0.431462 -0.000538 0.000000 -0.000846 3 O -0.009946 0.431462 7.694130 0.000000 0.000000 -0.000084 4 C 0.315467 -0.000538 0.000000 5.115447 0.431460 -0.000900 5 O -0.009946 0.000000 0.000000 0.431460 7.694132 -0.000084 6 C 0.315462 -0.000846 -0.000084 -0.000900 -0.000084 5.115495 7 O -0.009947 -0.000084 0.000000 -0.000084 0.000000 0.431462 8 C 0.315470 -0.000899 -0.000084 -0.000846 -0.000084 -0.000538 9 O -0.009948 -0.000084 0.000000 -0.000084 0.000000 0.000000 10 P 0.032822 0.001093 -0.000507 0.000080 -0.000515 0.000073 11 C -0.043443 -0.002032 -0.000012 0.000022 0.000000 0.000022 12 H 0.004933 0.000037 -0.000001 -0.000001 0.000000 -0.000001 13 H -0.002439 -0.000081 0.000001 -0.000004 0.000000 0.000001 14 H -0.002343 -0.000454 0.000095 0.000001 0.000000 -0.000004 15 C -0.043170 -0.000378 0.000002 -0.000007 0.000000 -0.004229 16 H -0.002284 0.000007 0.000000 -0.000052 0.000000 -0.000475 17 H 0.005265 0.000006 0.000000 0.000000 0.000000 0.000093 18 H -0.003617 -0.000339 0.000009 0.000003 0.000000 -0.000706 19 C -0.043173 0.000017 0.000000 -0.004216 -0.000111 -0.000006 20 H 0.005265 0.000000 0.000000 0.000092 -0.000002 0.000000 21 H -0.002342 0.000001 0.000000 -0.000480 0.000008 -0.000052 22 H -0.003549 0.000001 0.000000 -0.000691 -0.000007 0.000003 23 P 0.032824 0.000078 -0.000515 0.001092 -0.000507 0.001092 24 C -0.043172 -0.000007 0.000000 -0.000379 0.000002 0.000017 25 H 0.005266 0.000000 0.000000 0.000006 0.000000 0.000000 26 H -0.002311 -0.000052 0.000000 0.000007 0.000000 0.000001 27 H -0.003589 0.000003 0.000000 -0.000339 0.000009 0.000001 28 C -0.043169 -0.004220 -0.000112 0.000017 0.000000 -0.000384 29 H -0.002371 -0.000484 0.000010 0.000001 0.000000 0.000007 30 H 0.005266 0.000092 -0.000002 0.000000 0.000000 0.000007 31 H -0.003524 -0.000686 -0.000007 0.000001 0.000000 -0.000340 32 C -0.043442 0.000022 0.000000 -0.002034 -0.000012 -0.002023 33 H 0.004934 -0.000001 0.000000 0.000037 -0.000001 0.000037 34 H -0.002376 0.000001 0.000000 -0.000457 0.000096 -0.000074 35 H -0.002408 -0.000004 0.000000 -0.000079 0.000000 -0.000460 7 8 9 10 11 12 1 Mo -0.009947 0.315470 -0.009948 0.032822 -0.043443 0.004933 2 C -0.000084 -0.000899 -0.000084 0.001093 -0.002032 0.000037 3 O 0.000000 -0.000084 0.000000 -0.000507 -0.000012 -0.000001 4 C -0.000084 -0.000846 -0.000084 0.000080 0.000022 -0.000001 5 O 0.000000 -0.000084 0.000000 -0.000515 0.000000 0.000000 6 C 0.431462 -0.000538 0.000000 0.000073 0.000022 -0.000001 7 O 7.694124 0.000000 0.000000 -0.000515 0.000000 0.000000 8 C 0.000000 5.115521 0.431455 0.001096 -0.002026 0.000037 9 O 0.000000 0.431455 7.694138 -0.000506 -0.000012 -0.000001 10 P -0.000515 0.001096 -0.000506 4.260683 0.333511 -0.040729 11 C 0.000000 -0.002026 -0.000012 0.333511 4.857298 0.384385 12 H 0.000000 0.000037 -0.000001 -0.040729 0.384385 0.595726 13 H 0.000000 -0.000463 0.000099 -0.031774 0.391924 -0.019419 14 H 0.000000 -0.000072 0.000000 -0.031707 0.391783 -0.019379 15 C -0.000111 0.000017 0.000000 0.333362 -0.008621 -0.000497 16 H 0.000004 0.000001 0.000000 -0.031390 0.000346 -0.000007 17 H -0.000002 0.000000 0.000000 -0.040575 -0.000710 0.000413 18 H -0.000007 0.000001 0.000000 -0.032403 -0.000042 -0.000012 19 C 0.000000 -0.000386 0.000002 0.333382 -0.008622 -0.000522 20 H 0.000000 0.000007 0.000000 -0.040592 -0.000702 0.000420 21 H 0.000000 0.000007 0.000000 -0.031413 0.000346 -0.000007 22 H 0.000000 -0.000342 0.000010 -0.032361 -0.000048 -0.000012 23 P -0.000506 0.000075 -0.000515 -0.009800 0.000022 -0.000001 24 C 0.000000 -0.004229 -0.000111 0.000023 0.000000 0.000000 25 H 0.000000 0.000093 -0.000002 -0.000001 0.000000 0.000000 26 H 0.000000 -0.000478 0.000006 0.000005 0.000000 0.000000 27 H 0.000000 -0.000700 -0.000007 0.000013 0.000000 0.000000 28 C 0.000002 -0.000007 0.000000 0.000023 0.000000 0.000000 29 H 0.000000 -0.000052 0.000000 0.000005 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 31 H 0.000009 0.000003 0.000000 0.000013 0.000000 0.000000 32 C -0.000012 0.000022 0.000000 0.000022 0.000000 0.000000 33 H -0.000001 -0.000001 0.000000 -0.000001 0.000000 0.000000 34 H 0.000000 -0.000004 0.000000 0.000008 0.000000 0.000000 35 H 0.000097 0.000001 0.000000 0.000008 0.000000 0.000000 13 14 15 16 17 18 1 Mo -0.002439 -0.002343 -0.043170 -0.002284 0.005265 -0.003617 2 C -0.000081 -0.000454 -0.000378 0.000007 0.000006 -0.000339 3 O 0.000001 0.000095 0.000002 0.000000 0.000000 0.000009 4 C -0.000004 0.000001 -0.000007 -0.000052 0.000000 0.000003 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000001 -0.000004 -0.004229 -0.000475 0.000093 -0.000706 7 O 0.000000 0.000000 -0.000111 0.000004 -0.000002 -0.000007 8 C -0.000463 -0.000072 0.000017 0.000001 0.000000 0.000001 9 O 0.000099 0.000000 0.000000 0.000000 0.000000 0.000000 10 P -0.031774 -0.031707 0.333362 -0.031390 -0.040575 -0.032403 11 C 0.391924 0.391783 -0.008621 0.000346 -0.000710 -0.000042 12 H -0.019419 -0.019379 -0.000497 -0.000007 0.000413 -0.000012 13 H 0.566385 -0.017227 0.000353 -0.000008 -0.000006 0.000001 14 H -0.017227 0.566451 -0.000221 0.000004 -0.000008 0.000107 15 C 0.000353 -0.000221 4.856260 0.391349 0.384016 0.393691 16 H -0.000008 0.000004 0.391349 0.567560 -0.019076 -0.017293 17 H -0.000006 -0.000008 0.384016 -0.019076 0.595535 -0.019778 18 H 0.000001 0.000107 0.393691 -0.017293 -0.019778 0.565865 19 C -0.000199 0.000352 -0.008630 -0.000489 -0.000267 0.000361 20 H -0.000009 -0.000006 -0.000275 0.000005 0.000235 -0.000011 21 H 0.000003 -0.000008 -0.000479 0.000189 0.000004 0.000007 22 H 0.000106 0.000001 0.000360 0.000007 -0.000011 -0.000007 23 P 0.000009 0.000008 0.000023 0.000005 -0.000001 0.000013 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Mo -0.043173 0.005265 -0.002342 -0.003549 0.032824 -0.043172 2 C 0.000017 0.000000 0.000001 0.000001 0.000078 -0.000007 3 O 0.000000 0.000000 0.000000 0.000000 -0.000515 0.000000 4 C -0.004216 0.000092 -0.000480 -0.000691 0.001092 -0.000379 5 O -0.000111 -0.000002 0.000008 -0.000007 -0.000507 0.000002 6 C -0.000006 0.000000 -0.000052 0.000003 0.001092 0.000017 7 O 0.000000 0.000000 0.000000 0.000000 -0.000506 0.000000 8 C -0.000386 0.000007 0.000007 -0.000342 0.000075 -0.004229 9 O 0.000002 0.000000 0.000000 0.000010 -0.000515 -0.000111 10 P 0.333382 -0.040592 -0.031413 -0.032361 -0.009800 0.000023 11 C -0.008622 -0.000702 0.000346 -0.000048 0.000022 0.000000 12 H -0.000522 0.000420 -0.000007 -0.000012 -0.000001 0.000000 13 H -0.000199 -0.000009 0.000003 0.000106 0.000009 0.000000 14 H 0.000352 -0.000006 -0.000008 0.000001 0.000008 0.000000 15 C -0.008630 -0.000275 -0.000479 0.000360 0.000023 0.000000 16 H -0.000489 0.000005 0.000189 0.000007 0.000005 0.000000 17 H -0.000267 0.000235 0.000004 -0.000011 -0.000001 0.000000 18 H 0.000361 -0.000011 0.000007 -0.000007 0.000013 0.000000 19 C 4.856262 0.384019 0.391412 0.393606 0.000023 0.000000 20 H 0.384019 0.595577 -0.019097 -0.019763 -0.000001 0.000000 21 H 0.391412 -0.019097 0.567539 -0.017288 0.000005 0.000000 22 H 0.393606 -0.019763 -0.017288 0.565853 0.000013 0.000000 23 P 0.000023 -0.000001 0.000005 0.000013 4.260661 0.333370 24 C 0.000000 0.000000 0.000000 0.000000 0.333370 4.856264 25 H 0.000000 0.000000 0.000000 0.000000 -0.040583 0.384015 26 H 0.000000 0.000000 0.000000 0.000000 -0.031400 0.391378 27 H 0.000000 0.000000 0.000000 0.000000 -0.032383 0.393655 28 C 0.000000 0.000000 0.000000 0.000000 0.333386 -0.008629 29 H 0.000000 0.000000 0.000000 0.000000 -0.031424 -0.000472 30 H 0.000000 0.000000 0.000000 0.000000 -0.040599 -0.000280 31 H 0.000000 0.000000 0.000000 0.000000 -0.032342 0.000360 32 C 0.000000 0.000000 0.000000 0.000000 0.333511 -0.008621 33 H 0.000000 0.000000 0.000000 0.000000 -0.040729 -0.000505 34 H 0.000000 0.000000 0.000000 0.000000 -0.031729 -0.000214 35 H 0.000000 0.000000 0.000000 0.000000 -0.031753 0.000353 25 26 27 28 29 30 1 Mo 0.005266 -0.002311 -0.003589 -0.043169 -0.002371 0.005266 2 C 0.000000 -0.000052 0.000003 -0.004220 -0.000484 0.000092 3 O 0.000000 0.000000 0.000000 -0.000112 0.000010 -0.000002 4 C 0.000006 0.000007 -0.000339 0.000017 0.000001 0.000000 5 O 0.000000 0.000000 0.000009 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000001 -0.000384 0.000007 0.000007 7 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 8 C 0.000093 -0.000478 -0.000700 -0.000007 -0.000052 0.000000 9 O -0.000002 0.000006 -0.000007 0.000000 0.000000 0.000000 10 P -0.000001 0.000005 0.000013 0.000023 0.000005 -0.000001 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 P -0.040583 -0.031400 -0.032383 0.333386 -0.031424 -0.040599 24 C 0.384015 0.391378 0.393655 -0.008629 -0.000472 -0.000280 25 H 0.595558 -0.019086 -0.019771 -0.000271 0.000003 0.000237 26 H -0.019086 0.567541 -0.017291 -0.000483 0.000188 0.000004 27 H -0.019771 -0.017291 0.565862 0.000360 0.000007 -0.000011 28 C -0.000271 -0.000483 0.000360 4.856250 0.391444 0.384018 29 H 0.000003 0.000188 0.000007 0.391444 0.567519 -0.019107 30 H 0.000237 0.000004 -0.000011 0.384018 -0.019107 0.595590 31 H -0.000011 0.000007 -0.000007 0.393573 -0.017286 -0.019756 32 C -0.000706 0.000346 -0.000046 -0.008620 0.000346 -0.000695 33 H 0.000415 -0.000007 -0.000012 -0.000513 -0.000007 0.000415 34 H -0.000008 0.000003 0.000107 0.000352 -0.000008 -0.000006 35 H -0.000006 -0.000008 0.000001 -0.000207 0.000003 -0.000008 31 32 33 34 35 1 Mo -0.003524 -0.043442 0.004934 -0.002376 -0.002408 2 C -0.000686 0.000022 -0.000001 0.000001 -0.000004 3 O -0.000007 0.000000 0.000000 0.000000 0.000000 4 C 0.000001 -0.002034 0.000037 -0.000457 -0.000079 5 O 0.000000 -0.000012 -0.000001 0.000096 0.000000 6 C -0.000340 -0.002023 0.000037 -0.000074 -0.000460 7 O 0.000009 -0.000012 -0.000001 0.000000 0.000097 8 C 0.000003 0.000022 -0.000001 -0.000004 0.000001 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 P 0.000013 0.000022 -0.000001 0.000008 0.000008 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 P -0.032342 0.333511 -0.040729 -0.031729 -0.031753 24 C 0.000360 -0.008621 -0.000505 -0.000214 0.000353 25 H -0.000011 -0.000706 0.000415 -0.000008 -0.000006 26 H 0.000007 0.000346 -0.000007 0.000003 -0.000008 27 H -0.000007 -0.000046 -0.000012 0.000107 0.000001 28 C 0.393573 -0.008620 -0.000513 0.000352 -0.000207 29 H -0.017286 0.000346 -0.000007 -0.000008 0.000003 30 H -0.019756 -0.000695 0.000415 -0.000006 -0.000008 31 H 0.565861 -0.000053 -0.000012 0.000001 0.000107 32 C -0.000053 4.857284 0.384386 0.391829 0.391881 33 H -0.000012 0.384386 0.595721 -0.019392 -0.019406 34 H 0.000001 0.391829 -0.019392 0.566431 -0.017228 35 H 0.000107 0.391881 -0.019406 -0.017228 0.566406 Mulliken atomic charges: 1 1 Mo -0.353601 2 C 0.147472 3 O -0.114439 4 C 0.147457 5 O -0.114439 6 C 0.147436 7 O -0.114431 8 C 0.147407 9 O -0.114439 10 P 0.028568 11 C -0.293390 12 H 0.094636 13 H 0.112749 14 H 0.112627 15 C -0.292815 16 H 0.111599 17 H 0.094866 18 H 0.114158 19 C -0.292815 20 H 0.094839 21 H 0.111644 22 H 0.114118 23 P 0.028575 24 C -0.292817 25 H 0.094850 26 H 0.111629 27 H 0.114137 28 C -0.292811 29 H 0.111677 30 H 0.094834 31 H 0.114089 32 C -0.293386 33 H 0.094641 34 H 0.112666 35 H 0.112709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.353601 2 C 0.147472 3 O -0.114439 4 C 0.147457 5 O -0.114439 6 C 0.147436 7 O -0.114431 8 C 0.147407 9 O -0.114439 10 P 0.028568 11 C 0.026622 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.027807 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.027786 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 P 0.028575 24 C 0.027799 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C 0.027789 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.026630 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4688.3197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0005 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.6084 YY= -130.5123 ZZ= -130.4939 XY= -0.1006 XZ= 0.1701 YZ= -0.0189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9298 YY= -9.9741 ZZ= -9.9557 XY= -0.1006 XZ= 0.1701 YZ= -0.0189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 0.0010 ZZZ= 0.0083 XYY= 0.0036 XXY= -0.0013 XXZ= -0.0014 XZZ= -0.0008 YZZ= 0.0035 YYZ= 0.0054 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2966.3392 YYYY= -1630.3062 ZZZZ= -1629.1896 XXXY= 2.3833 XXXZ= -3.9450 YYYX= -2.0241 YYYZ= 37.2102 ZZZX= 3.2131 ZZZY= -38.3250 XXYY= -756.9873 XXZZ= -755.5802 YYZZ= -507.9925 XXYZ= -1.4397 YYXZ= 1.0372 ZZXY= -0.5055 N-N= 1.263563220495D+03 E-N=-4.286864280684D+03 KE= 7.004908738941D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10430. 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 0.000001083 -0.000008593 -0.000000261 2 6 -0.157429598 0.000135127 0.003027767 3 8 0.166079097 0.000123771 0.000195924 4 6 0.157426797 -0.000136239 -0.003014316 5 8 -0.166077304 -0.000124357 -0.000199280 6 6 0.000145307 -0.157458063 -0.003022352 7 8 0.000114355 0.166079914 -0.000204817 8 6 -0.000138365 0.157439592 0.003019690 9 8 -0.000117382 -0.166071169 0.000204676 10 15 0.000525123 -0.000546071 -0.035073586 11 6 0.013979271 -0.013684423 0.023343625 12 1 -0.005667264 0.005821385 0.026178271 13 1 0.007626079 0.019039948 -0.009828422 14 1 -0.019137250 -0.007874722 -0.009547613 15 6 0.002633248 0.019740181 0.024821341 16 1 0.017989127 -0.012352271 -0.006695327 17 1 -0.004821865 -0.007413025 0.026147540 18 1 -0.018542217 -0.003644517 -0.011748694 19 6 -0.019682031 -0.002875807 0.024890085 20 1 0.007400255 0.004746782 0.026150797 21 1 0.012483119 -0.017803920 -0.006899508 22 1 0.003476448 0.018606508 -0.011622100 23 15 -0.000525375 0.000528660 0.035084649 24 6 -0.002702099 -0.019741083 -0.024826852 25 1 0.004770592 0.007424082 -0.026156530 26 1 -0.017942858 0.012358837 0.006755901 27 1 0.018596678 0.003616481 0.011705806 28 6 0.019684020 0.002921350 -0.024910626 29 1 -0.012469725 0.017773687 0.006962505 30 1 -0.007419393 -0.004682212 -0.026157822 31 1 -0.003464610 -0.018654571 0.011576699 32 6 -0.013924885 0.013744877 -0.023352238 33 1 0.005729934 -0.005760381 -0.026179694 34 1 0.019099622 0.007804467 0.009632222 35 1 -0.007697936 -0.019074225 0.009742539 ------------------------------------------------------------------- Cartesian Forces: Max 0.166079914 RMS 0.046656645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.166079914 RMS 0.026499135 Search for a local minimum. Step number 1 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00238 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.03359 0.03375 Eigenvalues --- 0.03390 0.03390 0.04740 0.04740 0.05721 Eigenvalues --- 0.05721 0.05721 0.05721 0.05721 0.05721 Eigenvalues --- 0.05721 0.05721 0.05721 0.05721 0.05721 Eigenvalues --- 0.05721 0.06422 0.06422 0.10138 0.12543 Eigenvalues --- 0.12543 0.13064 0.13163 0.13244 0.13244 Eigenvalues --- 0.15471 0.15471 0.15471 0.15471 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21256 0.21296 0.21296 Eigenvalues --- 0.21296 0.21296 0.21296 0.21296 0.22935 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 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.61931 0.61931 0.61931 0.619311000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.98543479D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.05779249 RMS(Int)= 0.00017258 Iteration 2 RMS(Cart)= 0.00031320 RMS(Int)= 0.00007738 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.00865 0.00000 -0.01248 -0.01248 3.88036 R2 3.89284 -0.00865 0.00000 -0.01248 -0.01248 3.88036 R3 3.89284 -0.00862 0.00000 -0.01244 -0.01244 3.88040 R4 3.89284 -0.00863 0.00000 -0.01245 -0.01245 3.88039 R5 4.51645 0.06012 0.00000 0.09454 0.09454 4.61099 R6 4.51645 0.06012 0.00000 0.09455 0.09455 4.61100 R7 2.49444 -0.16608 0.00000 -0.10346 -0.10346 2.39098 R8 2.49444 -0.16608 0.00000 -0.10346 -0.10346 2.39098 R9 2.49444 -0.16608 0.00000 -0.10346 -0.10346 2.39098 R10 2.49444 -0.16607 0.00000 -0.10345 -0.10345 2.39098 R11 3.53379 0.01437 0.00000 0.01779 0.01779 3.55158 R12 3.53379 0.01485 0.00000 0.01839 0.01839 3.55218 R13 3.53379 0.01485 0.00000 0.01839 0.01839 3.55218 R14 2.02201 0.02618 0.00000 0.02337 0.02337 2.04537 R15 2.02201 0.02247 0.00000 0.02006 0.02006 2.04206 R16 2.02201 0.02253 0.00000 0.02011 0.02011 2.04212 R17 2.02201 0.02262 0.00000 0.02019 0.02019 2.04220 R18 2.02201 0.02630 0.00000 0.02348 0.02348 2.04548 R19 2.02201 0.02195 0.00000 0.01959 0.01959 2.04159 R20 2.02201 0.02630 0.00000 0.02347 0.02347 2.04548 R21 2.02201 0.02260 0.00000 0.02017 0.02017 2.04218 R22 2.02201 0.02191 0.00000 0.01956 0.01956 2.04156 R23 3.53379 0.01484 0.00000 0.01837 0.01837 3.55216 R24 3.53379 0.01484 0.00000 0.01838 0.01838 3.55216 R25 3.53379 0.01437 0.00000 0.01779 0.01779 3.55157 R26 2.02201 0.02631 0.00000 0.02348 0.02348 2.04549 R27 2.02201 0.02261 0.00000 0.02018 0.02018 2.04218 R28 2.02201 0.02197 0.00000 0.01960 0.01960 2.04161 R29 2.02201 0.02259 0.00000 0.02016 0.02016 2.04217 R30 2.02201 0.02630 0.00000 0.02347 0.02347 2.04548 R31 2.02201 0.02193 0.00000 0.01957 0.01957 2.04158 R32 2.02201 0.02618 0.00000 0.02337 0.02337 2.04538 R33 2.02201 0.02251 0.00000 0.02009 0.02009 2.04210 R34 2.02201 0.02249 0.00000 0.02007 0.02007 2.04208 A1 1.57080 0.00026 0.00000 0.00044 0.00048 1.57127 A2 1.57080 -0.00026 0.00000 -0.00044 -0.00048 1.57032 A3 1.57080 -0.00654 0.00000 -0.00742 -0.00742 1.56337 A4 1.57080 0.00653 0.00000 0.00742 0.00742 1.57822 A5 1.57080 -0.00026 0.00000 -0.00045 -0.00048 1.57032 A6 1.57080 0.00026 0.00000 0.00044 0.00048 1.57127 A7 1.57080 0.00653 0.00000 0.00741 0.00741 1.57821 A8 1.57080 -0.00653 0.00000 -0.00741 -0.00741 1.56338 A9 1.57080 0.00655 0.00000 0.00744 0.00744 1.57824 A10 1.57080 -0.00655 0.00000 -0.00744 -0.00744 1.56336 A11 1.57080 -0.00655 0.00000 -0.00744 -0.00744 1.56336 A12 1.57080 0.00654 0.00000 0.00743 0.00743 1.57823 A13 1.91063 0.00524 0.00000 0.01151 0.01164 1.92228 A14 1.91063 0.00781 0.00000 0.01586 0.01598 1.92662 A15 1.91063 0.00782 0.00000 0.01588 0.01600 1.92664 A16 1.91063 -0.00671 0.00000 -0.01420 -0.01453 1.89610 A17 1.91063 -0.00673 0.00000 -0.01425 -0.01458 1.89605 A18 1.91063 -0.00743 0.00000 -0.01479 -0.01518 1.89545 A19 1.91063 0.01412 0.00000 0.02080 0.02083 1.93147 A20 1.91063 -0.00641 0.00000 -0.00947 -0.00950 1.90113 A21 1.91063 -0.00631 0.00000 -0.00934 -0.00936 1.90127 A22 1.91063 -0.00226 0.00000 -0.00248 -0.00245 1.90819 A23 1.91063 -0.00231 0.00000 -0.00256 -0.00253 1.90810 A24 1.91063 0.00318 0.00000 0.00306 0.00297 1.91360 A25 1.91063 -0.00587 0.00000 -0.00868 -0.00871 1.90192 A26 1.91063 0.01438 0.00000 0.02113 0.02116 1.93179 A27 1.91063 -0.00682 0.00000 -0.01003 -0.01005 1.90058 A28 1.91063 -0.00275 0.00000 -0.00322 -0.00319 1.90745 A29 1.91063 0.00331 0.00000 0.00332 0.00323 1.91387 A30 1.91063 -0.00225 0.00000 -0.00251 -0.00247 1.90817 A31 1.91063 0.01437 0.00000 0.02112 0.02115 1.93179 A32 1.91063 -0.00584 0.00000 -0.00864 -0.00866 1.90197 A33 1.91063 -0.00685 0.00000 -0.01009 -0.01011 1.90053 A34 1.91063 -0.00271 0.00000 -0.00314 -0.00311 1.90752 A35 1.91063 -0.00226 0.00000 -0.00252 -0.00248 1.90815 A36 1.91063 0.00328 0.00000 0.00327 0.00318 1.91381 A37 1.91063 0.00781 0.00000 0.01587 0.01599 1.92663 A38 1.91063 0.00783 0.00000 0.01589 0.01601 1.92664 A39 1.91063 0.00524 0.00000 0.01150 0.01164 1.92227 A40 1.91063 -0.00744 0.00000 -0.01480 -0.01519 1.89544 A41 1.91063 -0.00671 0.00000 -0.01420 -0.01453 1.89610 A42 1.91063 -0.00674 0.00000 -0.01425 -0.01459 1.89605 A43 1.91063 0.01438 0.00000 0.02113 0.02117 1.93180 A44 1.91063 -0.00588 0.00000 -0.00871 -0.00873 1.90190 A45 1.91063 -0.00681 0.00000 -0.01002 -0.01004 1.90059 A46 1.91063 -0.00274 0.00000 -0.00321 -0.00318 1.90746 A47 1.91063 -0.00226 0.00000 -0.00252 -0.00248 1.90816 A48 1.91063 0.00331 0.00000 0.00332 0.00323 1.91387 A49 1.91063 -0.00585 0.00000 -0.00866 -0.00868 1.90195 A50 1.91063 0.01438 0.00000 0.02113 0.02116 1.93179 A51 1.91063 -0.00684 0.00000 -0.01008 -0.01010 1.90053 A52 1.91063 -0.00270 0.00000 -0.00313 -0.00310 1.90753 A53 1.91063 0.00329 0.00000 0.00327 0.00319 1.91382 A54 1.91063 -0.00226 0.00000 -0.00253 -0.00249 1.90814 A55 1.91063 0.01413 0.00000 0.02080 0.02084 1.93147 A56 1.91063 -0.00633 0.00000 -0.00936 -0.00939 1.90125 A57 1.91063 -0.00640 0.00000 -0.00945 -0.00948 1.90116 A58 1.91063 -0.00231 0.00000 -0.00255 -0.00252 1.90812 A59 1.91063 -0.00227 0.00000 -0.00250 -0.00246 1.90817 A60 1.91063 0.00318 0.00000 0.00306 0.00297 1.91360 A61 3.14159 -0.00050 0.00000 -0.00057 -0.00057 3.14103 A62 3.14159 0.00051 0.00000 0.00058 0.00058 3.14217 A63 3.14159 0.00052 0.00000 0.00059 0.00059 3.14218 A64 3.14159 -0.00052 0.00000 -0.00059 -0.00059 3.14100 A65 3.14159 0.00001 0.00000 0.00001 0.00001 3.14160 A66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A67 3.14159 -0.00001 0.00000 -0.00001 -0.00001 3.14159 A68 3.14159 -0.00022 0.00000 -0.00025 -0.00025 3.14134 A69 3.14159 -0.00022 0.00000 -0.00025 -0.00025 3.14134 A70 3.14159 0.00023 0.00000 0.00026 0.00026 3.14185 A71 3.14159 0.00023 0.00000 0.00027 0.00027 3.14186 D1 -0.78289 0.00012 0.00000 0.00019 0.00018 -0.78272 D2 1.31150 -0.00011 0.00000 -0.00045 -0.00047 1.31103 D3 -2.87729 0.00036 0.00000 0.00087 0.00087 -2.87642 D4 2.35870 0.00012 0.00000 0.00019 0.00018 2.35888 D5 -1.83009 -0.00011 0.00000 -0.00045 -0.00047 -1.83056 D6 0.26430 0.00036 0.00000 0.00087 0.00087 0.26517 D7 -2.35369 -0.00015 0.00000 -0.00026 -0.00025 -2.35394 D8 -0.25930 -0.00037 0.00000 -0.00089 -0.00089 -0.26019 D9 1.83510 0.00010 0.00000 0.00042 0.00045 1.83555 D10 0.78790 -0.00014 0.00000 -0.00025 -0.00024 0.78766 D11 2.88230 -0.00037 0.00000 -0.00089 -0.00089 2.88140 D12 -1.30649 0.00010 0.00000 0.00042 0.00045 -1.30604 D13 1.04784 0.00022 0.00000 0.00063 0.00065 1.04849 D14 -1.04656 -0.00025 0.00000 -0.00068 -0.00069 -1.04725 D15 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D16 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D17 1.04784 -0.00047 0.00000 -0.00131 -0.00134 1.04649 D18 -1.04656 -0.00022 0.00000 -0.00063 -0.00065 -1.04720 D19 -1.04656 0.00047 0.00000 0.00131 0.00134 -1.04521 D20 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D21 1.04784 0.00025 0.00000 0.00068 0.00070 1.04854 D22 1.83073 0.00011 0.00000 0.00045 0.00047 1.83121 D23 -0.26366 -0.00036 0.00000 -0.00087 -0.00087 -0.26453 D24 -2.35806 -0.00011 0.00000 -0.00018 -0.00017 -2.35823 D25 -1.31086 0.00011 0.00000 0.00044 0.00047 -1.31039 D26 2.87793 -0.00036 0.00000 -0.00087 -0.00087 2.87706 D27 0.78354 -0.00011 0.00000 -0.00018 -0.00017 0.78336 D28 -2.88166 0.00037 0.00000 0.00089 0.00089 -2.88076 D29 1.30713 -0.00010 0.00000 -0.00042 -0.00045 1.30669 D30 -0.78726 0.00015 0.00000 0.00026 0.00025 -0.78701 D31 0.25994 0.00037 0.00000 0.00089 0.00089 0.26083 D32 -1.83446 -0.00010 0.00000 -0.00043 -0.00045 -1.83491 D33 2.35433 0.00015 0.00000 0.00026 0.00025 2.35458 D34 -3.13327 -0.00002 0.00000 -0.00005 -0.00005 -3.13332 D35 -1.03888 0.00193 0.00000 0.00384 0.00381 -1.03507 D36 1.05552 -0.00197 0.00000 -0.00393 -0.00390 1.05162 D37 1.05552 -0.00869 0.00000 -0.01782 -0.01777 1.03775 D38 -3.13327 -0.00673 0.00000 -0.01393 -0.01391 3.13600 D39 -1.03888 -0.01063 0.00000 -0.02170 -0.02162 -1.06050 D40 -1.03888 0.00865 0.00000 0.01772 0.01766 -1.02122 D41 1.05552 0.01060 0.00000 0.02161 0.02153 1.07704 D42 -3.13327 0.00670 0.00000 0.01384 0.01382 -3.11946 D43 1.19441 -0.00112 0.00000 -0.00245 -0.00243 1.19198 D44 -2.99438 0.00073 0.00000 0.00123 0.00122 -2.99316 D45 -0.89998 0.00260 0.00000 0.00495 0.00490 -0.89508 D46 -2.99438 0.00598 0.00000 0.01265 0.01261 -2.98177 D47 -0.89998 0.00783 0.00000 0.01633 0.01627 -0.88372 D48 1.19441 0.00970 0.00000 0.02006 0.01995 1.21436 D49 -0.89998 -0.01093 0.00000 -0.02255 -0.02244 -0.92242 D50 1.19441 -0.00908 0.00000 -0.01887 -0.01878 1.17563 D51 -2.99438 -0.00721 0.00000 -0.01515 -0.01510 -3.00948 D52 3.00132 -0.00075 0.00000 -0.00126 -0.00125 3.00006 D53 -1.18747 0.00116 0.00000 0.00254 0.00252 -1.18495 D54 0.90692 -0.00259 0.00000 -0.00493 -0.00488 0.90204 D55 0.90692 -0.00784 0.00000 -0.01635 -0.01628 0.89064 D56 3.00132 -0.00593 0.00000 -0.01255 -0.01251 2.98881 D57 -1.18747 -0.00968 0.00000 -0.02002 -0.01991 -1.20738 D58 -1.18747 0.00905 0.00000 0.01882 0.01874 -1.16874 D59 0.90692 0.01096 0.00000 0.02262 0.02251 0.92943 D60 3.00132 0.00721 0.00000 0.01516 0.01511 3.01643 D61 2.99776 -0.00074 0.00000 -0.00125 -0.00124 2.99653 D62 -1.19103 0.00111 0.00000 0.00243 0.00241 -1.18861 D63 0.90337 -0.00261 0.00000 -0.00497 -0.00493 0.89844 D64 -1.19103 0.00908 0.00000 0.01886 0.01878 -1.17225 D65 0.90337 0.01092 0.00000 0.02254 0.02243 0.92580 D66 2.99776 0.00721 0.00000 0.01514 0.01509 3.01285 D67 0.90337 -0.00783 0.00000 -0.01635 -0.01629 0.88708 D68 2.99776 -0.00599 0.00000 -0.01267 -0.01263 2.98513 D69 -1.19103 -0.00970 0.00000 -0.02008 -0.01997 -1.21100 D70 1.18394 -0.00115 0.00000 -0.00252 -0.00250 1.18144 D71 -3.00485 0.00076 0.00000 0.00128 0.00128 -3.00357 D72 -0.91045 0.00260 0.00000 0.00495 0.00491 -0.90555 D73 -0.91045 -0.01096 0.00000 -0.02261 -0.02250 -0.93296 D74 1.18394 -0.00905 0.00000 -0.01881 -0.01872 1.16522 D75 -3.00485 -0.00721 0.00000 -0.01514 -0.01510 -3.01995 D76 -3.00485 0.00594 0.00000 0.01257 0.01253 -2.99232 D77 -0.91045 0.00785 0.00000 0.01637 0.01630 -0.89415 D78 1.18394 0.00969 0.00000 0.02004 0.01993 1.20387 D79 3.13846 0.00001 0.00000 0.00003 0.00003 3.13849 D80 -1.05033 0.00196 0.00000 0.00391 0.00388 -1.04645 D81 1.04407 -0.00194 0.00000 -0.00387 -0.00383 1.04024 D82 -1.05033 0.00868 0.00000 0.01781 0.01775 -1.03257 D83 1.04407 0.01063 0.00000 0.02169 0.02161 1.06567 D84 3.13846 0.00673 0.00000 0.01392 0.01390 -3.13083 D85 1.04407 -0.00866 0.00000 -0.01774 -0.01769 1.02638 D86 3.13846 -0.00671 0.00000 -0.01386 -0.01384 3.12462 D87 -1.05033 -0.01061 0.00000 -0.02164 -0.02155 -1.07188 Item Value Threshold Converged? Maximum Force 0.166080 0.000450 NO RMS Force 0.026499 0.000300 NO Maximum Displacement 0.177540 0.001800 NO RMS Displacement 0.057958 0.001200 NO Predicted change in Energy=-8.430893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021275 1.340426 0.000003 2 6 0 -3.074618 1.340858 0.015002 3 8 0 -4.339831 1.341368 0.024963 4 6 0 1.032068 1.339989 -0.014979 5 8 0 2.297281 1.339477 -0.024940 6 6 0 -1.020837 -0.712939 -0.015028 7 8 0 -1.020317 -1.978150 -0.025036 8 6 0 -1.021708 3.393783 0.015027 9 8 0 -1.022235 4.658997 0.025030 10 15 0 -1.021563 1.340724 2.440032 11 6 0 -2.272418 2.585416 3.086793 12 1 0 -2.273698 2.598508 4.169078 13 1 0 -2.012995 3.567271 2.717487 14 1 0 -3.255505 2.311671 2.731279 15 6 0 -1.474577 -0.361973 3.095007 16 1 0 -0.675439 -1.051589 2.863301 17 1 0 -1.621869 -0.332509 4.166958 18 1 0 -2.386811 -0.689168 2.617555 19 6 0 0.678845 1.802218 3.095034 20 1 0 0.650095 1.942590 4.167927 21 1 0 1.374008 1.009751 2.857119 22 1 0 0.998413 2.719828 2.622781 23 15 0 -1.020991 1.340143 -2.440032 24 6 0 -0.566893 3.042538 -3.095013 25 1 0 -0.422926 3.013682 -4.167432 26 1 0 -1.364075 3.733388 -2.860301 27 1 0 0.347392 3.367709 -2.620086 28 6 0 -2.721683 0.879743 -3.095045 29 1 0 -3.417083 1.671048 -2.854006 30 1 0 -2.693777 0.742800 -4.168405 31 1 0 -3.040317 -0.039557 -2.625441 32 6 0 0.229060 0.094645 -3.086792 33 1 0 0.234021 0.085265 -4.169106 34 1 0 1.211561 0.364797 -2.726966 35 1 0 -0.033985 -0.887856 -2.721768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.053398 0.000000 3 O 3.318650 1.265251 0.000000 4 C 2.053398 4.106796 5.372047 0.000000 5 O 3.318650 5.372048 6.637299 1.265252 0.000000 6 C 2.053420 2.904651 3.903523 2.903263 3.901592 7 O 3.318671 3.903533 4.694771 3.901594 4.691813 8 C 2.053412 2.903264 3.901595 2.904646 3.903519 9 O 3.318666 3.901593 4.691813 3.903534 4.694773 10 P 2.440029 3.177390 4.104078 3.200700 4.134104 11 C 3.555788 3.410036 3.898288 4.700181 5.667221 12 H 4.531283 4.413559 4.798228 5.478895 6.329992 13 H 3.650625 3.658877 4.197439 4.658278 5.573369 14 H 3.659914 2.890217 3.072685 5.183568 6.274977 15 C 3.561277 3.866031 4.531691 4.341885 5.182270 16 H 3.746974 4.426360 5.216337 4.113359 4.784997 17 H 4.530225 4.706312 5.229274 5.227736 5.977230 18 H 3.582669 3.371551 3.828693 4.768275 5.747947 19 C 3.561303 4.877288 5.901256 3.163953 3.545095 20 H 4.530748 5.610914 6.513446 4.243316 4.545009 21 H 3.742972 5.289380 6.385847 2.911173 3.044244 22 H 3.586203 5.029081 6.094723 2.977056 3.256203 23 P 2.440035 3.200716 4.134114 3.177410 4.104095 24 C 3.561288 4.342418 5.182980 3.865483 4.530922 25 H 4.530488 5.227100 5.976199 4.707560 5.230939 26 H 3.745013 4.113092 4.785564 4.423315 5.213023 27 H 3.584410 4.770951 5.750861 3.371500 3.827607 28 C 3.561311 3.163793 3.544849 4.877426 5.901432 29 H 3.740933 2.908181 3.041153 5.288159 6.384944 30 H 4.531009 4.243066 4.544459 5.611551 6.514214 31 H 3.588013 2.979709 3.258885 5.030108 6.095432 32 C 3.555785 4.699837 5.666754 3.410534 3.898985 33 H 4.531298 5.479998 6.331519 4.412254 4.796269 34 H 3.657016 5.180967 6.272540 2.887576 3.070787 35 H 3.653494 4.658598 5.572637 3.664215 4.203415 6 7 8 9 10 6 C 0.000000 7 O 1.265251 0.000000 8 C 4.106832 5.372083 0.000000 9 O 5.372086 6.637337 1.265254 0.000000 10 P 3.200758 4.134185 3.177373 4.104044 0.000000 11 C 4.697541 5.663689 3.413718 3.903471 1.879414 12 H 5.481066 6.333036 4.410905 4.794258 2.477794 13 H 5.174090 6.265663 2.883753 3.069657 2.453045 14 H 4.656630 5.567396 3.679516 4.221518 2.453174 15 C 3.162495 3.543028 4.878224 5.902501 1.879732 16 H 2.918692 3.052858 5.290926 6.386458 2.454000 17 H 4.242048 4.543436 5.611058 6.513851 2.478376 18 H 2.965964 3.242232 5.030620 6.098042 2.452728 19 C 4.345966 5.187791 3.861528 4.525460 1.879732 20 H 5.228859 5.978580 4.706110 5.228686 2.478368 21 H 4.117302 4.792407 4.415943 5.203817 2.454031 22 H 4.776955 5.758229 3.366821 3.819909 2.452678 23 P 3.177387 4.104056 3.200743 4.134166 4.880064 24 C 4.878112 5.902344 3.162685 3.543296 5.808581 25 H 5.611387 6.514193 4.242167 4.543454 6.842203 26 H 5.289916 6.385810 2.915486 3.049384 5.825434 27 H 5.030911 6.097797 2.969670 3.246528 5.620276 28 C 3.862126 4.526274 4.345441 5.187076 5.808613 29 H 4.414202 5.202327 4.115457 4.790824 5.820178 30 H 4.708337 5.231782 5.227296 5.976249 6.842897 31 H 3.368382 3.821080 4.778564 5.759693 5.624905 32 C 3.413234 3.902791 4.697873 5.664140 5.801944 33 H 4.412274 4.796287 5.479974 6.331507 6.843491 34 H 3.674197 4.215579 4.656262 5.568077 5.712893 35 H 2.886333 3.071475 5.176686 6.268103 5.708420 11 12 13 14 15 11 C 0.000000 12 H 1.082365 0.000000 13 H 1.080613 1.764536 0.000000 14 H 1.080642 1.764508 1.766508 0.000000 15 C 3.053477 3.249103 3.983889 3.233013 0.000000 16 H 3.978454 4.193172 4.810840 4.240954 1.080685 17 H 3.178720 3.002623 4.178783 3.423687 1.082423 18 H 3.310011 3.637146 4.273990 3.126115 1.080365 19 C 3.053428 3.241167 3.240981 3.983839 3.053024 20 H 3.181692 2.996464 3.440264 4.177786 3.313066 21 H 3.978931 4.189408 4.246433 4.810741 3.170593 22 H 3.306313 3.621113 3.129809 4.274831 3.979469 23 P 5.801945 6.843471 5.704750 5.716588 5.808580 24 C 6.429035 7.475116 6.012629 6.458210 7.122565 25 H 7.498520 8.549569 7.087799 7.490563 8.077379 26 H 6.124610 7.178268 5.617865 6.071618 7.228409 27 H 6.328021 7.318097 5.839601 6.537063 7.063455 28 C 6.428552 7.478123 6.442870 6.023407 6.435362 29 H 6.118776 7.175739 6.050509 5.624226 6.580066 30 H 7.497377 8.551826 7.473727 7.098065 7.447424 31 H 6.333227 7.328887 6.527746 5.853975 5.939614 32 C 7.111574 8.073461 7.125699 7.134938 6.428493 33 H 8.073479 9.062580 8.037326 8.046676 7.475739 34 H 7.132254 8.043128 7.091944 7.316928 6.452822 35 H 7.128365 8.040821 7.304117 7.095836 6.015541 16 17 18 19 20 16 H 0.000000 17 H 1.764179 0.000000 18 H 1.766504 1.764368 0.000000 19 C 3.167333 3.316529 3.979101 0.000000 20 H 3.524798 3.215260 4.307274 1.082419 0.000000 21 H 2.906784 3.534490 4.133701 1.080675 1.764215 22 H 4.133185 4.308958 4.804271 1.080349 1.764342 23 P 5.827961 6.841866 5.618073 5.808607 6.842558 24 C 7.230156 8.077136 7.061951 6.434822 7.445888 25 H 8.125355 9.060713 7.975211 7.444794 8.472121 26 H 7.491985 8.122828 7.114203 6.585511 7.527273 27 H 7.116454 7.977065 7.167077 5.934915 6.942602 28 C 6.589313 7.444181 5.933584 7.122614 8.077704 29 H 6.900505 7.518708 6.047318 7.223913 8.119312 30 H 7.532490 8.472517 6.942190 8.078025 9.061755 31 H 6.061612 6.945106 5.323351 7.067399 7.981097 32 C 6.126628 7.498352 6.324296 6.429081 7.498208 33 H 7.181525 8.550370 7.316233 7.477534 8.551544 34 H 6.067784 7.486036 6.528631 6.020436 7.095367 35 H 5.624168 7.091145 5.838119 6.448241 7.479793 21 22 23 24 25 21 H 0.000000 22 H 1.766451 0.000000 23 P 5.822800 5.622597 0.000000 24 C 6.582340 5.936959 1.879722 0.000000 25 H 7.522568 6.943598 2.478372 1.082425 0.000000 26 H 6.899579 6.055811 2.453967 1.080677 1.764180 27 H 6.050925 5.322710 2.452737 1.080374 1.764371 28 C 7.226331 7.065307 1.879724 3.052999 3.314814 29 H 7.483905 7.112787 2.454003 3.172169 3.534506 30 H 8.122569 7.978791 2.478367 3.311284 3.211491 31 H 7.116585 7.174216 2.452677 3.979652 4.307057 32 C 6.121961 6.331091 1.879412 3.053470 3.180196 33 H 7.177889 7.324954 2.477796 3.246630 3.001201 34 H 5.623554 5.849051 2.453145 3.235530 3.429735 35 H 6.058659 6.530347 2.453066 3.983880 4.178901 26 27 28 29 30 26 H 0.000000 27 H 1.766506 0.000000 28 C 3.168831 3.979294 0.000000 29 H 2.910005 4.135777 1.080669 0.000000 30 H 3.524608 4.305363 1.082420 1.764216 0.000000 31 H 4.135222 4.804796 1.080356 1.766455 1.764344 32 C 3.978672 3.308287 3.053413 3.979145 3.183232 33 H 4.192336 3.631357 3.243607 4.192226 3.000726 34 H 4.242533 3.126610 3.983850 4.811110 4.179988 35 H 4.810845 4.273830 3.238435 4.243917 3.438937 31 32 33 34 35 31 H 0.000000 32 C 3.304494 0.000000 33 H 3.622123 1.082366 0.000000 34 H 4.272268 1.080632 1.764508 0.000000 35 H 3.125208 1.080621 1.764533 1.766508 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000001 0.000002 0.000000 2 6 0 0.024231 -1.435758 -1.467805 3 8 0 0.039881 -2.320602 -2.372055 4 6 0 -0.024211 1.435764 1.467802 5 8 0 -0.039861 2.320610 2.372050 6 6 0 -0.024316 1.468305 -1.435279 7 8 0 -0.040047 2.373193 -2.319468 8 6 0 0.024312 -1.468294 1.435276 9 8 0 0.040039 -2.373188 2.319463 10 15 0 2.439983 0.015143 0.000129 11 6 0 3.097981 -1.745156 -0.023963 12 1 0 4.180310 -1.748511 -0.015669 13 1 0 2.731957 -2.268138 0.847955 14 1 0 2.745655 -2.239005 -0.918260 15 6 0 3.089282 0.919982 -1.514159 16 1 0 2.850870 1.970258 -1.424938 17 1 0 4.162006 0.802775 -1.598815 18 1 0 2.614460 0.513105 -2.395172 19 6 0 3.089416 0.878165 1.538578 20 1 0 4.163052 0.764543 1.616218 21 1 0 2.844799 1.929245 1.481550 22 1 0 2.619886 0.442508 2.408577 23 15 0 -2.439987 -0.015154 -0.000122 24 6 0 -3.089297 -0.919019 1.514730 25 1 0 -4.162472 -0.804573 1.597434 26 1 0 -2.847883 -1.968791 1.427771 27 1 0 -2.617019 -0.509278 2.395795 28 6 0 -3.089425 -0.879156 -1.538008 29 1 0 -2.841687 -1.929551 -1.481963 30 1 0 -4.163507 -0.768579 -1.613855 31 1 0 -2.622554 -0.441656 -2.408522 32 6 0 -3.097984 1.745160 0.022833 33 1 0 -4.180340 1.748435 0.019766 34 1 0 -2.741359 2.241195 0.914198 35 1 0 -2.736228 2.266044 -0.852127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4137754 0.2712060 0.2711314 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1260.6793290622 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10389. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302745. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.509897232 A.U. after 15 cycles Convg = 0.7898D-08 -V/T = 2.0918 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10389. 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 0.000000706 -0.000008775 -0.000000878 2 6 -0.098777189 0.000014668 0.002383578 3 8 0.103330649 0.000054511 -0.000638327 4 6 0.098776910 -0.000016188 -0.002380491 5 8 -0.103328811 -0.000054930 0.000636351 6 6 -0.000022298 -0.098790398 -0.002404038 7 8 0.000045751 0.103330441 0.000632059 8 6 0.000027457 0.098782786 0.002403224 9 8 -0.000047416 -0.103325810 -0.000631636 10 15 0.000863258 -0.000850126 -0.036289171 11 6 0.009051417 -0.008872910 0.022097930 12 1 -0.003943189 0.004023575 0.015034205 13 1 0.004372392 0.011125188 -0.006577108 14 1 -0.011179040 -0.004558849 -0.006404849 15 6 0.001291604 0.013226954 0.023300248 16 1 0.010649227 -0.007423584 -0.004918986 17 1 -0.002778582 -0.005237481 0.015006890 18 1 -0.010854619 -0.002032823 -0.007897485 19 6 -0.013215519 -0.001444631 0.023288042 20 1 0.005226576 0.002757376 0.015018477 21 1 0.007451671 -0.010564608 -0.004995309 22 1 0.001944620 0.010964515 -0.007861411 23 15 -0.000866684 0.000839316 0.036296595 24 6 -0.001336992 -0.013224458 -0.023301253 25 1 0.002755045 0.005241468 -0.015009882 26 1 -0.010622834 0.007428079 0.004952831 27 1 0.010884310 0.002014845 0.007875691 28 6 0.013215756 0.001481414 -0.023303066 29 1 -0.007440902 0.010545737 0.005028456 30 1 -0.005240232 -0.002725064 -0.015021709 31 1 -0.001939650 -0.010991634 0.007838555 32 6 -0.009009300 0.008918651 -0.022108576 33 1 0.003976444 -0.003995398 -0.015032937 34 1 0.011153735 0.004518982 0.006460603 35 1 -0.004414270 -0.011150837 0.006523381 ------------------------------------------------------------------- Cartesian Forces: Max 0.103330649 RMS 0.029663235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103332441 RMS 0.016678936 Search for a local minimum. Step number 2 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00238 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.03232 0.03259 Eigenvalues --- 0.03259 0.03280 0.05051 0.05131 0.05621 Eigenvalues --- 0.05621 0.05621 0.05621 0.05623 0.05623 Eigenvalues --- 0.05800 0.05800 0.05801 0.05801 0.05802 Eigenvalues --- 0.05805 0.06422 0.06422 0.10137 0.12543 Eigenvalues --- 0.13136 0.13247 0.13310 0.13324 0.13608 Eigenvalues --- 0.15471 0.15471 0.15471 0.15539 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16290 0.20940 0.21292 0.21296 Eigenvalues --- 0.21296 0.21296 0.21296 0.21329 0.22743 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 0.25078 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38570 Eigenvalues --- 0.57103 0.61931 0.61931 0.619311000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-6.13783656D-03. Quartic linear search produced a step of 1.35391. Iteration 1 RMS(Cart)= 0.10396000 RMS(Int)= 0.00199582 Iteration 2 RMS(Cart)= 0.00390726 RMS(Int)= 0.00117943 Iteration 3 RMS(Cart)= 0.00000980 RMS(Int)= 0.00117942 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00117942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88036 -0.00454 -0.01689 0.01944 0.00255 3.88291 R2 3.88036 -0.00454 -0.01689 0.01947 0.00258 3.88294 R3 3.88040 -0.00453 -0.01684 0.01936 0.00253 3.88293 R4 3.88039 -0.00453 -0.01686 0.01942 0.00256 3.88295 R5 4.61099 0.03880 0.12800 -0.04618 0.08182 4.69281 R6 4.61100 0.03880 0.12802 -0.04627 0.08175 4.69274 R7 2.39098 -0.10333 -0.14008 -0.00245 -0.14253 2.24845 R8 2.39098 -0.10333 -0.14007 -0.00245 -0.14252 2.24846 R9 2.39098 -0.10333 -0.14008 -0.00245 -0.14253 2.24845 R10 2.39098 -0.10333 -0.14007 -0.00245 -0.14252 2.24846 R11 3.55158 0.01057 0.02409 0.01107 0.03516 3.58674 R12 3.55218 0.01062 0.02490 0.00818 0.03308 3.58526 R13 3.55218 0.01057 0.02490 0.00759 0.03249 3.58467 R14 2.04537 0.01509 0.03164 -0.01006 0.02158 2.06695 R15 2.04206 0.01340 0.02715 -0.00582 0.02134 2.06340 R16 2.04212 0.01343 0.02723 -0.00590 0.02133 2.06345 R17 2.04220 0.01367 0.02734 -0.00477 0.02257 2.06477 R18 2.04548 0.01510 0.03179 -0.01050 0.02129 2.06677 R19 2.04159 0.01327 0.02652 -0.00457 0.02195 2.06355 R20 2.04548 0.01510 0.03178 -0.01041 0.02136 2.06684 R21 2.04218 0.01364 0.02731 -0.00485 0.02246 2.06464 R22 2.04156 0.01332 0.02648 -0.00409 0.02238 2.06395 R23 3.55216 0.01061 0.02487 0.00817 0.03304 3.58520 R24 3.55216 0.01056 0.02488 0.00762 0.03250 3.58466 R25 3.55157 0.01057 0.02408 0.01112 0.03520 3.58677 R26 2.04549 0.01510 0.03179 -0.01050 0.02129 2.06677 R27 2.04218 0.01366 0.02732 -0.00474 0.02258 2.06476 R28 2.04161 0.01328 0.02654 -0.00459 0.02195 2.06356 R29 2.04217 0.01363 0.02730 -0.00485 0.02245 2.06461 R30 2.04548 0.01510 0.03178 -0.01041 0.02136 2.06684 R31 2.04158 0.01333 0.02650 -0.00411 0.02239 2.06397 R32 2.04538 0.01509 0.03164 -0.01007 0.02157 2.06694 R33 2.04210 0.01342 0.02720 -0.00587 0.02133 2.06343 R34 2.04208 0.01341 0.02718 -0.00582 0.02136 2.06343 A1 1.57127 0.00011 0.00065 -0.00223 -0.00152 1.56975 A2 1.57032 -0.00011 -0.00064 0.00224 0.00154 1.57186 A3 1.56337 -0.00366 -0.01005 0.00572 -0.00433 1.55904 A4 1.57822 0.00368 0.01005 -0.00559 0.00446 1.58267 A5 1.57032 -0.00011 -0.00065 0.00221 0.00151 1.57182 A6 1.57127 0.00011 0.00065 -0.00223 -0.00152 1.56975 A7 1.57821 0.00366 0.01004 -0.00567 0.00437 1.58258 A8 1.56338 -0.00368 -0.01004 0.00554 -0.00449 1.55889 A9 1.57824 0.00373 0.01008 -0.00518 0.00489 1.58313 A10 1.56336 -0.00373 -0.01007 0.00518 -0.00489 1.55847 A11 1.56336 -0.00373 -0.01007 0.00517 -0.00490 1.55846 A12 1.57823 0.00373 0.01006 -0.00517 0.00490 1.58313 A13 1.92228 0.00524 0.01577 0.04466 0.06238 1.98465 A14 1.92662 0.00636 0.02164 0.03009 0.05377 1.98038 A15 1.92664 0.00632 0.02167 0.02905 0.05277 1.97941 A16 1.89610 -0.00612 -0.01968 -0.03644 -0.06171 1.83439 A17 1.89605 -0.00610 -0.01974 -0.03596 -0.06126 1.83479 A18 1.89545 -0.00624 -0.02056 -0.03453 -0.06034 1.83511 A19 1.93147 0.00987 0.02821 0.00593 0.03424 1.96571 A20 1.90113 -0.00448 -0.01286 -0.00266 -0.01569 1.88544 A21 1.90127 -0.00447 -0.01267 -0.00354 -0.01637 1.88491 A22 1.90819 -0.00134 -0.00331 0.00439 0.00117 1.90936 A23 1.90810 -0.00137 -0.00342 0.00434 0.00103 1.90913 A24 1.91360 0.00177 0.00402 -0.00867 -0.00512 1.90848 A25 1.90192 -0.00420 -0.01179 -0.00433 -0.01639 1.88554 A26 1.93179 0.01022 0.02865 0.00959 0.03838 1.97017 A27 1.90058 -0.00522 -0.01361 -0.01010 -0.02389 1.87669 A28 1.90745 -0.00164 -0.00432 0.00639 0.00214 1.90958 A29 1.91387 0.00198 0.00438 -0.00947 -0.00575 1.90811 A30 1.90817 -0.00115 -0.00334 0.00765 0.00452 1.91269 A31 1.93179 0.01022 0.02864 0.00947 0.03826 1.97004 A32 1.90197 -0.00424 -0.01173 -0.00524 -0.01722 1.88475 A33 1.90053 -0.00523 -0.01368 -0.00970 -0.02356 1.87696 A34 1.90752 -0.00162 -0.00421 0.00583 0.00171 1.90923 A35 1.90815 -0.00115 -0.00336 0.00786 0.00471 1.91286 A36 1.91381 0.00200 0.00431 -0.00848 -0.00483 1.90898 A37 1.92663 0.00636 0.02165 0.02997 0.05366 1.98029 A38 1.92664 0.00633 0.02168 0.02917 0.05289 1.97954 A39 1.92227 0.00523 0.01576 0.04449 0.06220 1.98448 A40 1.89544 -0.00624 -0.02057 -0.03446 -0.06028 1.83516 A41 1.89610 -0.00612 -0.01967 -0.03646 -0.06170 1.83441 A42 1.89605 -0.00610 -0.01975 -0.03585 -0.06115 1.83489 A43 1.93180 0.01022 0.02866 0.00957 0.03837 1.97017 A44 1.90190 -0.00421 -0.01183 -0.00431 -0.01640 1.88550 A45 1.90059 -0.00522 -0.01359 -0.01015 -0.02392 1.87667 A46 1.90746 -0.00164 -0.00430 0.00640 0.00216 1.90962 A47 1.90816 -0.00115 -0.00335 0.00768 0.00455 1.91270 A48 1.91387 0.00198 0.00438 -0.00947 -0.00575 1.90812 A49 1.90195 -0.00425 -0.01176 -0.00529 -0.01730 1.88465 A50 1.93179 0.01023 0.02865 0.00955 0.03835 1.97014 A51 1.90053 -0.00523 -0.01368 -0.00967 -0.02354 1.87699 A52 1.90753 -0.00162 -0.00420 0.00577 0.00167 1.90920 A53 1.91382 0.00200 0.00432 -0.00851 -0.00485 1.90897 A54 1.90814 -0.00115 -0.00337 0.00789 0.00473 1.91287 A55 1.93147 0.00988 0.02821 0.00601 0.03432 1.96579 A56 1.90125 -0.00449 -0.01271 -0.00369 -0.01655 1.88470 A57 1.90116 -0.00447 -0.01283 -0.00257 -0.01557 1.88559 A58 1.90812 -0.00136 -0.00341 0.00439 0.00110 1.90922 A59 1.90817 -0.00135 -0.00333 0.00434 0.00110 1.90927 A60 1.91360 0.00177 0.00402 -0.00869 -0.00514 1.90846 A61 3.14103 -0.00042 -0.00077 -0.00089 -0.00166 3.13937 A62 3.14217 0.00043 0.00078 0.00088 0.00166 3.14383 A63 3.14218 0.00045 0.00080 0.00098 0.00178 3.14396 A64 3.14100 -0.00045 -0.00080 -0.00099 -0.00178 3.13922 A65 3.14160 0.00000 0.00001 -0.00005 -0.00004 3.14157 A66 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A67 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14158 A68 3.14134 -0.00018 -0.00034 -0.00029 -0.00062 3.14072 A69 3.14134 -0.00018 -0.00034 -0.00028 -0.00062 3.14072 A70 3.14185 0.00016 0.00035 0.00010 0.00045 3.14231 A71 3.14186 0.00017 0.00036 0.00011 0.00048 3.14233 D1 -0.78272 0.00004 0.00024 0.00523 0.00544 -0.77728 D2 1.31103 -0.00015 -0.00064 0.00772 0.00716 1.31818 D3 -2.87642 0.00025 0.00118 0.00281 0.00388 -2.87254 D4 2.35888 0.00005 0.00024 0.00524 0.00545 2.36433 D5 -1.83056 -0.00015 -0.00064 0.00773 0.00717 -1.82339 D6 0.26517 0.00025 0.00118 0.00282 0.00390 0.26907 D7 -2.35394 -0.00001 -0.00033 0.00738 0.00705 -2.34688 D8 -0.26019 -0.00021 -0.00121 0.00986 0.00877 -0.25142 D9 1.83555 0.00019 0.00061 0.00495 0.00550 1.84104 D10 0.78766 -0.00001 -0.00033 0.00739 0.00707 0.79473 D11 2.88140 -0.00021 -0.00121 0.00988 0.00878 2.89019 D12 -1.30604 0.00019 0.00061 0.00497 0.00551 -1.30053 D13 1.04849 0.00020 0.00088 -0.00224 -0.00147 1.04702 D14 -1.04725 -0.00020 -0.00094 0.00256 0.00169 -1.04556 D15 -3.14095 0.00000 0.00001 0.00002 0.00001 -3.14093 D16 -3.14095 0.00000 0.00000 0.00029 0.00030 -3.14066 D17 1.04649 -0.00040 -0.00182 0.00509 0.00345 1.04994 D18 -1.04720 -0.00020 -0.00087 0.00254 0.00178 -1.04543 D19 -1.04521 0.00040 0.00182 -0.00465 -0.00301 -1.04822 D20 -3.14095 0.00000 0.00000 0.00014 0.00014 -3.14081 D21 1.04854 0.00020 0.00095 -0.00240 -0.00153 1.04701 D22 1.83121 0.00015 0.00064 -0.00748 -0.00691 1.82429 D23 -0.26453 -0.00025 -0.00118 -0.00265 -0.00373 -0.26826 D24 -2.35823 -0.00004 -0.00023 -0.00518 -0.00539 -2.36361 D25 -1.31039 0.00015 0.00064 -0.00749 -0.00693 -1.31731 D26 2.87706 -0.00025 -0.00118 -0.00266 -0.00374 2.87332 D27 0.78336 -0.00004 -0.00024 -0.00520 -0.00540 0.77796 D28 -2.88076 0.00021 0.00121 -0.00962 -0.00852 -2.88929 D29 1.30669 -0.00019 -0.00061 -0.00480 -0.00534 1.30134 D30 -0.78701 0.00002 0.00034 -0.00733 -0.00700 -0.79401 D31 0.26083 0.00021 0.00121 -0.00963 -0.00854 0.25229 D32 -1.83491 -0.00019 -0.00061 -0.00481 -0.00536 -1.84027 D33 2.35458 0.00001 0.00034 -0.00734 -0.00701 2.34757 D34 -3.13332 0.00000 -0.00007 0.00243 0.00235 -3.13097 D35 -1.03507 0.00158 0.00516 0.00981 0.01480 -1.02027 D36 1.05162 -0.00156 -0.00528 -0.00433 -0.00946 1.04216 D37 1.03775 -0.00718 -0.02406 -0.03899 -0.06168 0.97607 D38 3.13600 -0.00560 -0.01883 -0.03162 -0.04923 3.08678 D39 -1.06050 -0.00873 -0.02927 -0.04576 -0.07349 -1.13399 D40 -1.02122 0.00714 0.02392 0.04289 0.06544 -0.95577 D41 1.07704 0.00871 0.02914 0.05027 0.07789 1.15493 D42 -3.11946 0.00558 0.01871 0.03613 0.05363 -3.06583 D43 1.19198 -0.00135 -0.00329 -0.03092 -0.03393 1.15804 D44 -2.99316 0.00026 0.00165 -0.01987 -0.01811 -3.01127 D45 -0.89508 0.00181 0.00664 -0.01096 -0.00449 -0.89957 D46 -2.98177 0.00513 0.01708 0.01945 0.03545 -2.94631 D47 -0.88372 0.00674 0.02202 0.03050 0.05128 -0.83244 D48 1.21436 0.00829 0.02701 0.03942 0.06490 1.27926 D49 -0.92242 -0.00909 -0.03038 -0.06331 -0.09228 -1.01470 D50 1.17563 -0.00748 -0.02543 -0.05226 -0.07645 1.09918 D51 -3.00948 -0.00593 -0.02044 -0.04335 -0.06283 -3.07231 D52 3.00006 -0.00029 -0.00170 0.01524 0.01344 3.01351 D53 -1.18495 0.00133 0.00341 0.02494 0.02808 -1.15688 D54 0.90204 -0.00183 -0.00661 0.00588 -0.00055 0.90149 D55 0.89064 -0.00675 -0.02205 -0.03480 -0.05564 0.83500 D56 2.98881 -0.00514 -0.01694 -0.02510 -0.04100 2.94781 D57 -1.20738 -0.00830 -0.02696 -0.04416 -0.06963 -1.27702 D58 -1.16874 0.00748 0.02537 0.04826 0.07241 -1.09632 D59 0.92943 0.00909 0.03047 0.05797 0.08705 1.01648 D60 3.01643 0.00593 0.02045 0.03890 0.05842 3.07484 D61 2.99653 -0.00027 -0.00168 0.01934 0.01755 3.01408 D62 -1.18861 0.00134 0.00327 0.03040 0.03339 -1.15522 D63 0.89844 -0.00182 -0.00667 0.01042 0.00393 0.90237 D64 -1.17225 0.00748 0.02542 0.05185 0.07602 -1.09623 D65 0.92580 0.00909 0.03037 0.06291 0.09186 1.01766 D66 3.01285 0.00592 0.02043 0.04293 0.06240 3.07525 D67 0.88708 -0.00674 -0.02205 -0.03075 -0.05156 0.83552 D68 2.98513 -0.00514 -0.01710 -0.01969 -0.03572 2.94941 D69 -1.21100 -0.00830 -0.02704 -0.03967 -0.06519 -1.27619 D70 1.18144 -0.00132 -0.00338 -0.02440 -0.02751 1.15393 D71 -3.00357 0.00030 0.00173 -0.01474 -0.01292 -3.01649 D72 -0.90555 0.00184 0.00664 -0.00529 0.00117 -0.90437 D73 -0.93296 -0.00909 -0.03046 -0.05740 -0.08646 -1.01942 D74 1.16522 -0.00747 -0.02535 -0.04774 -0.07187 1.09334 D75 -3.01995 -0.00593 -0.02044 -0.03828 -0.05778 -3.07772 D76 -2.99232 0.00514 0.01696 0.02558 0.04150 -2.95082 D77 -0.89415 0.00676 0.02207 0.03524 0.05609 -0.83806 D78 1.20387 0.00830 0.02698 0.04470 0.07019 1.27406 D79 3.13849 0.00000 0.00004 -0.00184 -0.00179 3.13669 D80 -1.04645 0.00155 0.00525 0.00493 0.01003 -1.03642 D81 1.04024 -0.00158 -0.00519 -0.00926 -0.01428 1.02595 D82 -1.03257 0.00717 0.02404 0.03933 0.06200 -0.97057 D83 1.06567 0.00873 0.02925 0.04611 0.07383 1.13950 D84 -3.13083 0.00559 0.01881 0.03191 0.04951 -3.08131 D85 1.02638 -0.00714 -0.02395 -0.04242 -0.06501 0.96137 D86 3.12462 -0.00558 -0.01874 -0.03564 -0.05318 3.07144 D87 -1.07188 -0.00872 -0.02918 -0.04984 -0.07750 -1.14937 Item Value Threshold Converged? Maximum Force 0.103332 0.000450 NO RMS Force 0.016679 0.000300 NO Maximum Displacement 0.312776 0.001800 NO RMS Displacement 0.106625 0.001200 NO Predicted change in Energy=-6.134040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021489 1.340421 -0.000049 2 6 0 -3.076133 1.347374 0.019341 3 8 0 -4.265871 1.352215 0.033215 4 6 0 1.033169 1.333432 -0.019494 5 8 0 2.222909 1.328589 -0.033419 6 6 0 -1.030788 -0.714210 -0.020895 7 8 0 -1.035518 -1.903936 -0.035784 8 6 0 -1.012156 3.395061 0.020809 9 8 0 -1.007444 4.584793 0.035708 10 15 0 -1.027232 1.345882 2.483265 11 6 0 -2.263621 2.570490 3.240995 12 1 0 -2.243899 2.565944 4.334592 13 1 0 -2.015061 3.569826 2.877949 14 1 0 -3.262995 2.298239 2.895393 15 6 0 -1.469610 -0.336058 3.241480 16 1 0 -0.668923 -1.038275 2.997285 17 1 0 -1.596835 -0.293009 4.326891 18 1 0 -2.399031 -0.671949 2.776960 19 6 0 0.650696 1.804631 3.239851 20 1 0 0.607668 1.929396 4.325583 21 1 0 1.360090 1.010976 2.993756 22 1 0 0.976527 2.738411 2.776409 23 15 0 -1.015446 1.334983 -2.483328 24 6 0 -0.571479 3.016581 -3.241295 25 1 0 -0.446883 2.974093 -4.327033 26 1 0 -1.370188 3.720189 -2.994663 27 1 0 0.359706 3.350241 -2.778684 28 6 0 -2.693548 0.877604 -3.240353 29 1 0 -3.403043 1.670376 -2.991781 30 1 0 -2.651092 0.755747 -4.326439 31 1 0 -3.018867 -0.057502 -2.779206 32 6 0 0.220287 0.109411 -3.240617 33 1 0 0.204963 0.117893 -4.334255 34 1 0 1.218994 0.377586 -2.889972 35 1 0 -0.032535 -0.890551 -2.882215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054747 0.000000 3 O 3.244574 1.189828 0.000000 4 C 2.054763 4.109510 5.299336 0.000000 5 O 3.244592 5.299339 6.489165 1.189831 0.000000 6 C 2.054757 2.904338 3.839114 2.907363 3.841839 7 O 3.244584 3.839032 4.587207 3.841912 4.589833 8 C 2.054768 2.907409 3.841879 2.904358 3.839127 9 O 3.244600 3.841957 4.589871 3.839075 4.587246 10 P 2.483326 3.204515 4.060981 3.241791 4.110647 11 C 3.682435 3.540514 3.972789 4.798951 5.691490 12 H 4.667473 4.560583 4.905441 5.587157 6.368905 13 H 3.773633 3.773169 4.251641 4.763228 5.608886 14 H 3.784884 3.034919 3.176914 5.280573 6.293911 15 C 3.676806 3.974549 4.578461 4.436784 5.208715 16 H 3.842721 4.511555 5.238147 4.197984 4.811435 17 H 4.660636 4.840885 5.316593 5.334163 6.019330 18 H 3.695813 3.484336 3.887219 4.860217 5.767384 19 C 3.675412 4.946719 5.887260 3.315365 3.662345 20 H 4.659629 5.696741 6.519888 4.406350 4.687310 21 H 3.839704 5.351672 6.366529 3.048037 3.163720 22 H 3.695290 5.095141 6.076955 3.129577 3.381746 23 P 2.483293 3.241904 4.110785 3.204264 4.060670 24 C 3.676642 4.437488 5.209709 3.973397 4.576941 25 H 4.660671 5.333868 6.018881 4.841200 5.317010 26 H 3.840911 4.198181 4.812518 4.508255 5.234411 27 H 3.697011 4.862655 5.770169 3.483417 3.885238 28 C 3.675534 3.315519 3.662473 4.946730 5.887221 29 H 3.838115 3.045990 3.161693 5.350514 6.365537 30 H 4.659946 4.406415 4.687203 5.697129 6.520280 31 H 3.696947 3.131904 3.384086 5.096048 6.077566 32 C 3.682210 4.798569 5.691059 3.540428 3.972783 33 H 4.667344 5.588472 6.370769 4.558577 4.902559 34 H 3.781332 5.277567 6.291158 3.031141 3.173664 35 H 3.776526 4.763489 5.608107 3.778491 4.257610 6 7 8 9 10 6 C 0.000000 7 O 1.189829 0.000000 8 C 4.109525 5.299351 0.000000 9 O 5.299357 6.489184 1.189835 0.000000 10 P 3.242654 4.111812 3.203599 4.059738 0.000000 11 C 4.790517 5.680318 3.551855 3.988642 1.898019 12 H 5.585813 6.367119 4.562164 4.907644 2.529079 13 H 5.265458 6.277852 3.033085 3.181789 2.465261 14 H 4.749982 5.586746 3.812155 4.300424 2.464846 15 C 3.313405 3.658843 4.950074 5.891125 1.897238 16 H 3.057021 3.175417 5.350858 6.364309 2.465118 17 H 4.404664 4.684346 5.699653 6.523387 2.531673 18 H 3.114782 3.359835 5.104935 6.089690 2.457587 19 C 4.450216 5.227483 3.956865 4.554697 1.896924 20 H 5.344629 6.034569 4.827327 5.297429 2.531309 21 H 4.216715 4.838777 4.488856 5.208401 2.464158 22 H 4.875942 5.788622 3.461124 3.854440 2.457665 23 P 3.203592 4.059738 3.242629 4.111797 4.966619 24 C 4.949822 5.890851 3.313423 3.658976 5.980764 25 H 5.699768 6.523533 4.404598 4.684239 7.026239 26 H 5.349988 6.363784 3.054008 3.172108 5.980187 27 H 5.104765 6.089050 3.117880 3.363632 5.799065 28 C 3.957721 4.555798 4.449703 5.226737 5.979607 29 H 4.487761 5.207571 4.215042 4.837191 5.977114 30 H 4.829479 5.300350 5.343282 6.032537 7.025471 31 H 3.462947 3.856081 4.877209 5.789686 5.799111 32 C 3.551077 3.987677 4.790753 5.680728 5.987319 33 H 4.563392 4.909525 5.584604 6.365509 7.035967 34 H 3.805935 4.293548 4.749299 5.587237 5.903795 35 H 3.035582 3.183566 5.268176 6.280455 5.897409 11 12 13 14 15 11 C 0.000000 12 H 1.093784 0.000000 13 H 1.091905 1.783804 0.000000 14 H 1.091929 1.783680 1.781735 0.000000 15 C 3.013051 3.196254 3.960506 3.205546 0.000000 16 H 3.952928 4.154436 4.802179 4.227519 1.092629 17 H 3.134230 2.931273 4.146787 3.397034 1.093690 18 H 3.278274 3.596420 4.260316 3.095558 1.091982 19 C 3.013269 3.186964 3.217631 3.959707 3.013014 20 H 3.135544 2.921765 3.415460 4.142888 3.259240 21 H 3.952783 4.147832 4.237072 4.799963 3.143735 22 H 3.277589 3.581734 3.106632 4.263971 3.956290 23 P 5.987679 7.036220 5.893814 5.908467 5.980976 24 C 6.714345 7.771366 6.311510 6.739378 7.353448 25 H 7.793490 8.855484 7.397692 7.781434 8.323789 26 H 6.403394 7.470851 5.909825 6.348025 7.439926 27 H 6.612593 7.615285 6.138829 6.813649 7.292295 28 C 6.712569 7.773833 6.718782 6.323754 6.707098 29 H 6.399686 7.471372 6.323617 5.922216 6.827699 30 H 7.791629 8.857544 7.760592 7.410032 7.737011 31 H 6.612077 7.621625 6.794743 6.148999 6.223058 32 C 7.364645 8.336099 7.376184 7.387478 6.713551 33 H 8.336279 9.334816 8.298207 8.309540 7.771874 34 H 7.384185 8.305110 7.342916 7.566213 6.732947 35 H 7.379041 8.301794 7.550156 7.347449 6.314450 16 17 18 19 20 16 H 0.000000 17 H 1.784459 0.000000 18 H 1.782136 1.785889 0.000000 19 C 3.143621 3.260850 3.955826 0.000000 20 H 3.493012 3.130322 4.266787 1.093723 0.000000 21 H 2.883806 3.495859 4.124346 1.092562 1.784208 22 H 4.125487 4.267984 4.798432 1.092194 1.786197 23 P 5.982437 7.026198 5.797648 5.979247 7.024892 24 C 7.441185 8.323592 7.291406 6.705803 7.734986 25 H 8.354283 9.321306 8.220172 7.734990 8.779023 26 H 7.683631 8.352381 7.325369 6.828067 7.791332 27 H 7.326593 8.221345 7.392822 6.220639 7.249199 28 C 6.832118 7.735393 6.220604 7.350946 8.321520 29 H 7.119067 7.789751 6.306576 7.435326 8.348455 30 H 7.796438 8.780175 7.249837 8.321702 9.319574 31 H 6.312844 7.250811 5.624298 7.291247 8.220556 32 C 6.404631 7.793013 6.609280 6.712339 7.791648 33 H 7.473412 8.856114 7.614067 7.772442 8.856439 34 H 6.342609 7.775712 6.804833 6.319347 7.405813 35 H 5.915685 7.401034 6.137944 6.723876 7.766229 21 22 23 24 25 21 H 0.000000 22 H 1.782805 0.000000 23 P 5.978847 5.796758 0.000000 24 C 6.828563 6.219845 1.897207 0.000000 25 H 7.791851 7.248485 2.531639 1.093689 0.000000 26 H 7.117262 6.306840 2.465058 1.092624 1.784478 27 H 6.308248 5.622621 2.457548 1.091991 1.785906 28 C 7.437331 7.289272 1.896921 3.013039 3.259393 29 H 7.677819 7.320748 2.464067 3.145200 3.495920 30 H 8.351047 8.218335 2.531385 3.257868 3.127235 31 H 7.324207 7.392236 2.457692 3.956415 4.266314 32 C 6.401513 6.609700 1.898038 3.013060 3.135573 33 H 7.472059 7.617347 2.529157 3.193715 2.929648 34 H 5.919404 6.143302 2.464689 3.208351 3.403255 35 H 6.331054 6.797617 2.465406 3.960439 4.146644 26 27 28 29 30 26 H 0.000000 27 H 1.782145 0.000000 28 C 3.145145 3.955937 0.000000 29 H 2.886909 4.126213 1.092547 0.000000 30 H 3.493174 4.265191 1.093725 1.784177 0.000000 31 H 4.127410 4.798694 1.092205 1.782790 1.786214 32 C 3.953204 3.276553 3.013396 3.953106 3.137129 33 H 4.153570 3.590519 3.189850 4.150921 2.926426 34 H 4.229399 3.096359 3.959896 4.800510 4.145361 35 H 4.802174 4.260151 3.214906 4.234462 3.413637 31 32 33 34 35 31 H 0.000000 32 C 3.276107 0.000000 33 H 3.583576 1.093779 0.000000 34 H 4.261577 1.091918 1.783720 0.000000 35 H 3.102057 1.091923 1.783756 1.781729 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000017 -0.000085 -0.000073 2 6 0 -0.036324 -1.496084 -1.408140 3 8 0 -0.060020 -2.361782 -2.224043 4 6 0 0.036413 1.495900 1.408029 5 8 0 0.060160 2.361598 2.223934 6 6 0 0.037721 -1.410192 1.493983 7 8 0 0.062378 -2.226232 2.359526 8 6 0 -0.037701 1.410053 -1.494114 9 8 0 -0.062367 2.226084 -2.359672 10 15 0 -2.483221 0.000384 0.020914 11 6 0 -3.261161 -0.066012 -1.709080 12 1 0 -4.354484 -0.054301 -1.679564 13 1 0 -2.904333 0.797948 -2.273441 14 1 0 -2.921556 -0.982053 -2.196776 15 6 0 -3.231158 -1.471213 0.956064 16 1 0 -2.974607 -1.366079 2.012930 17 1 0 -4.317896 -1.534330 0.850364 18 1 0 -2.771543 -2.379670 0.561238 19 6 0 -3.229741 1.539587 0.840597 20 1 0 -4.316781 1.593780 0.732721 21 1 0 -2.971287 1.515586 1.901878 22 1 0 -2.771349 2.415174 0.375720 23 15 0 2.483222 -0.000319 -0.020873 24 6 0 3.230926 1.472206 -0.954683 25 1 0 4.317966 1.533786 -0.851194 26 1 0 2.971943 1.369467 -2.011187 27 1 0 2.773253 2.380425 -0.557046 28 6 0 3.230168 -1.538713 -0.841679 29 1 0 2.969243 -1.515389 -1.902355 30 1 0 4.317533 -1.591339 -0.736322 31 1 0 2.774085 -2.414834 -0.375511 32 6 0 3.260723 0.064940 1.709383 33 1 0 4.354091 0.059128 1.679995 34 1 0 2.916103 0.977711 2.199660 35 1 0 2.908509 -0.802563 2.271236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4271051 0.2599864 0.2598888 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1254.2175852364 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10303. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.562499082 A.U. after 15 cycles Convg = 0.5274D-08 -V/T = 2.0920 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10303. 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 0.000010617 -0.000007187 0.000005887 2 6 0.032492545 0.000029121 0.000167132 3 8 -0.030411824 0.000144696 0.000446622 4 6 -0.032499423 -0.000024379 -0.000160783 5 8 0.030409584 -0.000147041 -0.000450410 6 6 0.000207676 0.032491463 -0.000254457 7 8 -0.000107678 -0.030414232 -0.000475796 8 6 -0.000212959 -0.032492014 0.000257471 9 8 0.000108203 0.030408856 0.000476337 10 15 0.000589734 -0.000696427 -0.016532900 11 6 0.003982896 -0.003893537 0.010290137 12 1 -0.000495867 0.000554241 0.004764579 13 1 0.000637419 0.004167037 -0.002238828 14 1 -0.004186085 -0.000763303 -0.002178228 15 6 0.000496192 0.005440903 0.010861037 16 1 0.002798800 -0.002817742 -0.001890275 17 1 -0.000595903 -0.000875066 0.004864948 18 1 -0.003567505 -0.001717643 -0.002035389 19 6 -0.005324295 -0.000478271 0.010875623 20 1 0.000816264 0.000668359 0.004862298 21 1 0.002921421 -0.002708766 -0.001952025 22 1 0.001624897 0.003427211 -0.001993046 23 15 -0.000601488 0.000682230 0.016533148 24 6 -0.000507635 -0.005437771 -0.010857247 25 1 0.000596567 0.000878396 -0.004865209 26 1 -0.002789896 0.002816715 0.001891432 27 1 0.003575633 0.001716626 0.002031168 28 6 0.005332059 0.000486391 -0.010880153 29 1 -0.002922847 0.002711614 0.001958349 30 1 -0.000811252 -0.000666569 -0.004860928 31 1 -0.001623572 -0.003429248 0.001989066 32 6 -0.003970435 0.003911165 -0.010296718 33 1 0.000507927 -0.000543463 -0.004768594 34 1 0.004179695 0.000744359 0.002181283 35 1 -0.000659463 -0.004166721 0.002234470 ------------------------------------------------------------------- Cartesian Forces: Max 0.032499423 RMS 0.009624853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030417993 RMS 0.005439956 Search for a local minimum. Step number 3 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 8.58D-01 RLast= 5.70D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00238 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.02805 0.02833 Eigenvalues --- 0.02834 0.02857 0.05417 0.05417 0.05419 Eigenvalues --- 0.05420 0.05436 0.05437 0.05672 0.05951 Eigenvalues --- 0.05955 0.05990 0.05991 0.05992 0.06008 Eigenvalues --- 0.06399 0.06422 0.06422 0.10135 0.12543 Eigenvalues --- 0.13265 0.13306 0.13436 0.13545 0.13566 Eigenvalues --- 0.15471 0.15471 0.15471 0.15572 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16254 0.19646 0.21073 0.21296 Eigenvalues --- 0.21296 0.21296 0.21296 0.21297 0.21929 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25061 0.37138 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37610 Eigenvalues --- 0.61931 0.61931 0.61931 0.912051000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-2.12325196D-02. Quartic linear search produced a step of 0.00943. Iteration 1 RMS(Cart)= 0.11410892 RMS(Int)= 0.00144978 Iteration 2 RMS(Cart)= 0.00306584 RMS(Int)= 0.00083001 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00083000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88291 -0.00207 0.00002 -0.01161 -0.01159 3.87132 R2 3.88294 -0.00208 0.00002 -0.01166 -0.01164 3.87130 R3 3.88293 -0.00207 0.00002 -0.01159 -0.01157 3.87136 R4 3.88295 -0.00208 0.00002 -0.01162 -0.01160 3.87135 R5 4.69281 0.01770 0.00077 0.12716 0.12793 4.82074 R6 4.69274 0.01771 0.00077 0.12723 0.12801 4.82075 R7 2.24845 0.03042 -0.00134 0.03883 0.03749 2.28594 R8 2.24846 0.03041 -0.00134 0.03883 0.03748 2.28594 R9 2.24845 0.03042 -0.00134 0.03884 0.03749 2.28594 R10 2.24846 0.03041 -0.00134 0.03883 0.03748 2.28594 R11 3.58674 0.00432 0.00033 0.02055 0.02088 3.60762 R12 3.58526 0.00489 0.00031 0.02274 0.02305 3.60831 R13 3.58467 0.00496 0.00031 0.02300 0.02331 3.60797 R14 2.06695 0.00475 0.00020 0.01277 0.01297 2.07993 R15 2.06340 0.00470 0.00020 0.01271 0.01291 2.07631 R16 2.06345 0.00471 0.00020 0.01272 0.01292 2.07637 R17 2.06477 0.00429 0.00021 0.01178 0.01200 2.07676 R18 2.06677 0.00486 0.00020 0.01301 0.01321 2.07999 R19 2.06355 0.00443 0.00021 0.01210 0.01230 2.07585 R20 2.06684 0.00487 0.00020 0.01304 0.01324 2.08007 R21 2.06464 0.00431 0.00021 0.01182 0.01203 2.07668 R22 2.06395 0.00426 0.00021 0.01172 0.01193 2.07588 R23 3.58520 0.00489 0.00031 0.02276 0.02307 3.60827 R24 3.58466 0.00495 0.00031 0.02296 0.02326 3.60792 R25 3.58677 0.00432 0.00033 0.02052 0.02086 3.60763 R26 2.06677 0.00486 0.00020 0.01301 0.01322 2.07999 R27 2.06476 0.00428 0.00021 0.01177 0.01199 2.07675 R28 2.06356 0.00443 0.00021 0.01210 0.01231 2.07587 R29 2.06461 0.00431 0.00021 0.01184 0.01205 2.07666 R30 2.06684 0.00487 0.00020 0.01303 0.01323 2.08007 R31 2.06397 0.00426 0.00021 0.01172 0.01193 2.07590 R32 2.06694 0.00476 0.00020 0.01278 0.01298 2.07993 R33 2.06343 0.00470 0.00020 0.01271 0.01291 2.07634 R34 2.06343 0.00470 0.00020 0.01271 0.01291 2.07634 A1 1.56975 0.00013 -0.00001 0.00082 0.00083 1.57058 A2 1.57186 -0.00013 0.00001 -0.00085 -0.00085 1.57101 A3 1.55904 -0.00134 -0.00004 -0.00508 -0.00512 1.55392 A4 1.58267 0.00134 0.00004 0.00508 0.00512 1.58779 A5 1.57182 -0.00013 0.00001 -0.00082 -0.00082 1.57100 A6 1.56975 0.00013 -0.00001 0.00084 0.00085 1.57060 A7 1.58258 0.00134 0.00004 0.00508 0.00512 1.58770 A8 1.55889 -0.00134 -0.00004 -0.00507 -0.00512 1.55377 A9 1.58313 0.00157 0.00005 0.00592 0.00597 1.58910 A10 1.55847 -0.00157 -0.00005 -0.00591 -0.00596 1.55251 A11 1.55846 -0.00157 -0.00005 -0.00593 -0.00598 1.55248 A12 1.58313 0.00157 0.00005 0.00593 0.00597 1.58910 A13 1.98465 0.00317 0.00059 0.04206 0.04420 2.02885 A14 1.98038 0.00406 0.00051 0.05084 0.05266 2.03304 A15 1.97941 0.00399 0.00050 0.05015 0.05198 2.03139 A16 1.83439 -0.00422 -0.00058 -0.05547 -0.05960 1.77479 A17 1.83479 -0.00420 -0.00058 -0.05557 -0.05967 1.77513 A18 1.83511 -0.00434 -0.00057 -0.05167 -0.05629 1.77882 A19 1.96571 0.00153 0.00032 0.01331 0.01363 1.97934 A20 1.88544 -0.00043 -0.00015 -0.00467 -0.00485 1.88060 A21 1.88491 -0.00045 -0.00015 -0.00487 -0.00505 1.87986 A22 1.90936 -0.00016 0.00001 0.00129 0.00130 1.91066 A23 1.90913 -0.00015 0.00001 0.00131 0.00131 1.91045 A24 1.90848 -0.00038 -0.00005 -0.00704 -0.00714 1.90134 A25 1.88554 -0.00079 -0.00015 -0.00668 -0.00685 1.87868 A26 1.97017 0.00182 0.00036 0.01496 0.01532 1.98549 A27 1.87669 0.00000 -0.00023 -0.00274 -0.00300 1.87369 A28 1.90958 -0.00019 0.00002 0.00066 0.00069 1.91027 A29 1.90811 -0.00037 -0.00005 -0.00664 -0.00675 1.90136 A30 1.91269 -0.00051 0.00004 -0.00027 -0.00025 1.91244 A31 1.97004 0.00176 0.00036 0.01476 0.01511 1.98515 A32 1.88475 -0.00067 -0.00016 -0.00594 -0.00612 1.87863 A33 1.87696 -0.00006 -0.00022 -0.00327 -0.00352 1.87344 A34 1.90923 -0.00016 0.00002 0.00124 0.00125 1.91048 A35 1.91286 -0.00050 0.00004 -0.00042 -0.00039 1.91247 A36 1.90898 -0.00043 -0.00005 -0.00709 -0.00719 1.90179 A37 1.98029 0.00406 0.00051 0.05087 0.05270 2.03298 A38 1.97954 0.00399 0.00050 0.05016 0.05199 2.03153 A39 1.98448 0.00318 0.00059 0.04210 0.04424 2.02871 A40 1.83516 -0.00434 -0.00057 -0.05168 -0.05632 1.77884 A41 1.83441 -0.00422 -0.00058 -0.05546 -0.05960 1.77480 A42 1.83489 -0.00420 -0.00058 -0.05564 -0.05974 1.77515 A43 1.97017 0.00182 0.00036 0.01498 0.01533 1.98550 A44 1.88550 -0.00079 -0.00015 -0.00669 -0.00686 1.87864 A45 1.87667 0.00001 -0.00023 -0.00270 -0.00297 1.87370 A46 1.90962 -0.00019 0.00002 0.00065 0.00068 1.91030 A47 1.91270 -0.00052 0.00004 -0.00030 -0.00028 1.91243 A48 1.90812 -0.00037 -0.00005 -0.00665 -0.00676 1.90137 A49 1.88465 -0.00067 -0.00016 -0.00593 -0.00612 1.87853 A50 1.97014 0.00176 0.00036 0.01472 0.01508 1.98522 A51 1.87699 -0.00006 -0.00022 -0.00328 -0.00354 1.87345 A52 1.90920 -0.00015 0.00002 0.00127 0.00129 1.91049 A53 1.90897 -0.00043 -0.00005 -0.00708 -0.00718 1.90179 A54 1.91287 -0.00049 0.00004 -0.00042 -0.00040 1.91247 A55 1.96579 0.00153 0.00032 0.01331 0.01363 1.97942 A56 1.88470 -0.00044 -0.00016 -0.00480 -0.00498 1.87972 A57 1.88559 -0.00044 -0.00015 -0.00476 -0.00493 1.88066 A58 1.90922 -0.00016 0.00001 0.00129 0.00129 1.91051 A59 1.90927 -0.00015 0.00001 0.00131 0.00132 1.91058 A60 1.90846 -0.00038 -0.00005 -0.00702 -0.00713 1.90134 A61 3.13937 -0.00021 -0.00002 -0.00088 -0.00090 3.13847 A62 3.14383 0.00022 0.00002 0.00090 0.00092 3.14475 A63 3.14396 0.00021 0.00002 0.00090 0.00091 3.14488 A64 3.13922 -0.00022 -0.00002 -0.00090 -0.00092 3.13830 A65 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A66 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 A67 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 A68 3.14072 -0.00003 -0.00001 -0.00017 -0.00017 3.14054 A69 3.14072 -0.00004 -0.00001 -0.00018 -0.00019 3.14054 A70 3.14231 0.00002 0.00000 0.00012 0.00012 3.14243 A71 3.14233 0.00002 0.00000 0.00012 0.00012 3.14245 D1 -0.77728 0.00007 0.00005 0.00116 0.00119 -0.77609 D2 1.31818 -0.00006 0.00007 -0.00215 -0.00218 1.31600 D3 -2.87254 0.00022 0.00004 0.00518 0.00530 -2.86723 D4 2.36433 0.00007 0.00005 0.00115 0.00119 2.36552 D5 -1.82339 -0.00006 0.00007 -0.00216 -0.00218 -1.82558 D6 0.26907 0.00022 0.00004 0.00517 0.00530 0.27437 D7 -2.34688 -0.00003 0.00007 0.00046 0.00053 -2.34636 D8 -0.25142 -0.00016 0.00008 -0.00285 -0.00285 -0.25427 D9 1.84104 0.00013 0.00005 0.00449 0.00464 1.84568 D10 0.79473 -0.00003 0.00007 0.00044 0.00051 0.79523 D11 2.89019 -0.00016 0.00008 -0.00287 -0.00287 2.88732 D12 -1.30053 0.00013 0.00005 0.00447 0.00462 -1.29591 D13 1.04702 0.00013 -0.00001 0.00334 0.00341 1.05043 D14 -1.04556 -0.00016 0.00002 -0.00401 -0.00410 -1.04966 D15 -3.14093 0.00000 0.00000 0.00006 0.00006 -3.14087 D16 -3.14066 0.00000 0.00000 0.00004 0.00004 -3.14062 D17 1.04994 -0.00029 0.00003 -0.00732 -0.00747 1.04248 D18 -1.04543 -0.00013 0.00002 -0.00324 -0.00330 -1.04873 D19 -1.04822 0.00029 -0.00003 0.00737 0.00752 -1.04070 D20 -3.14081 0.00000 0.00000 0.00002 0.00002 -3.14079 D21 1.04701 0.00016 -0.00001 0.00409 0.00418 1.05119 D22 1.82429 0.00006 -0.00007 0.00219 0.00222 1.82651 D23 -0.26826 -0.00023 -0.00004 -0.00517 -0.00529 -0.27355 D24 -2.36361 -0.00007 -0.00005 -0.00109 -0.00112 -2.36474 D25 -1.31731 0.00006 -0.00007 0.00219 0.00222 -1.31510 D26 2.87332 -0.00023 -0.00004 -0.00516 -0.00528 2.86803 D27 0.77796 -0.00007 -0.00005 -0.00108 -0.00112 0.77684 D28 -2.88929 0.00016 -0.00008 0.00288 0.00288 -2.88641 D29 1.30134 -0.00013 -0.00005 -0.00447 -0.00462 1.29672 D30 -0.79401 0.00003 -0.00007 -0.00039 -0.00046 -0.79447 D31 0.25229 0.00016 -0.00008 0.00290 0.00290 0.25519 D32 -1.84027 -0.00013 -0.00005 -0.00445 -0.00460 -1.84487 D33 2.34757 0.00003 -0.00007 -0.00037 -0.00044 2.34713 D34 -3.13097 0.00002 0.00002 0.00026 0.00028 -3.13069 D35 -1.02027 0.00049 0.00014 0.00708 0.00720 -1.01307 D36 1.04216 -0.00044 -0.00009 -0.00643 -0.00650 1.03565 D37 0.97607 -0.00406 -0.00058 -0.05049 -0.05010 0.92597 D38 3.08678 -0.00359 -0.00046 -0.04368 -0.04319 3.04359 D39 -1.13399 -0.00452 -0.00069 -0.05718 -0.05689 -1.19087 D40 -0.95577 0.00404 0.00062 0.05009 0.04974 -0.90604 D41 1.15493 0.00450 0.00073 0.05690 0.05666 1.21159 D42 -3.06583 0.00358 0.00051 0.04340 0.04295 -3.02288 D43 1.15804 -0.00026 -0.00032 -0.00878 -0.00913 1.14891 D44 -3.01127 0.00010 -0.00017 -0.00305 -0.00328 -3.01455 D45 -0.89957 0.00059 -0.00004 0.00405 0.00395 -0.89562 D46 -2.94631 0.00327 0.00033 0.03652 0.03586 -2.91045 D47 -0.83244 0.00363 0.00048 0.04225 0.04171 -0.79073 D48 1.27926 0.00412 0.00061 0.04935 0.04894 1.32820 D49 -1.01470 -0.00473 -0.00087 -0.06688 -0.06666 -1.08136 D50 1.09918 -0.00436 -0.00072 -0.06115 -0.06081 1.03837 D51 -3.07231 -0.00387 -0.00059 -0.05405 -0.05359 -3.12589 D52 3.01351 -0.00018 0.00013 0.00213 0.00232 3.01582 D53 -1.15688 0.00028 0.00026 0.00894 0.00925 -1.14763 D54 0.90149 -0.00061 -0.00001 -0.00431 -0.00424 0.89724 D55 0.83500 -0.00368 -0.00052 -0.04269 -0.04220 0.79280 D56 2.94781 -0.00322 -0.00039 -0.03587 -0.03527 2.91253 D57 -1.27702 -0.00412 -0.00066 -0.04912 -0.04876 -1.32578 D58 -1.09632 0.00433 0.00068 0.06067 0.06029 -1.03603 D59 1.01648 0.00479 0.00082 0.06748 0.06722 1.08370 D60 3.07484 0.00389 0.00055 0.05423 0.05373 3.12858 D61 3.01408 -0.00011 0.00017 0.00285 0.00308 3.01715 D62 -1.15522 0.00026 0.00032 0.00857 0.00892 -1.14630 D63 0.90237 -0.00059 0.00004 -0.00424 -0.00415 0.89823 D64 -1.09623 0.00436 0.00072 0.06098 0.06064 -1.03559 D65 1.01766 0.00473 0.00087 0.06670 0.06648 1.08414 D66 3.07525 0.00387 0.00059 0.05388 0.05341 3.12866 D67 0.83552 -0.00364 -0.00049 -0.04251 -0.04198 0.79354 D68 2.94941 -0.00328 -0.00034 -0.03679 -0.03613 2.91328 D69 -1.27619 -0.00413 -0.00062 -0.04961 -0.04920 -1.32539 D70 1.15393 -0.00028 -0.00026 -0.00872 -0.00903 1.14491 D71 -3.01649 0.00018 -0.00012 -0.00189 -0.00207 -3.01856 D72 -0.90437 0.00062 0.00001 0.00451 0.00445 -0.89992 D73 -1.01942 -0.00478 -0.00082 -0.06730 -0.06704 -1.08646 D74 1.09334 -0.00432 -0.00068 -0.06047 -0.06009 1.03326 D75 -3.07772 -0.00389 -0.00055 -0.05407 -0.05357 -3.13129 D76 -2.95082 0.00323 0.00039 0.03610 0.03550 -2.91532 D77 -0.83806 0.00369 0.00053 0.04293 0.04245 -0.79560 D78 1.27406 0.00412 0.00066 0.04933 0.04898 1.32303 D79 3.13669 -0.00003 -0.00002 -0.00060 -0.00062 3.13608 D80 -1.03642 0.00043 0.00009 0.00610 0.00619 -1.03023 D81 1.02595 -0.00050 -0.00013 -0.00739 -0.00750 1.01845 D82 -0.97057 0.00405 0.00058 0.05022 0.04983 -0.92073 D83 1.13950 0.00451 0.00070 0.05693 0.05664 1.19614 D84 -3.08131 0.00359 0.00047 0.04343 0.04295 -3.03837 D85 0.96137 -0.00405 -0.00061 -0.05042 -0.05007 0.91130 D86 3.07144 -0.00358 -0.00050 -0.04371 -0.04326 3.02818 D87 -1.14937 -0.00451 -0.00073 -0.05721 -0.05696 -1.20633 Item Value Threshold Converged? Maximum Force 0.030418 0.000450 NO RMS Force 0.005440 0.000300 NO Maximum Displacement 0.350592 0.001800 NO RMS Displacement 0.116128 0.001200 NO Predicted change in Energy=-1.219053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021480 1.340425 -0.000017 2 6 0 -3.069832 1.349570 0.031432 3 8 0 -4.279275 1.355975 0.053777 4 6 0 1.026861 1.331254 -0.031521 5 8 0 2.236303 1.324850 -0.053943 6 6 0 -1.031607 -0.707887 -0.034977 7 8 0 -1.036799 -1.917294 -0.059590 8 6 0 -1.011364 3.388731 0.034983 9 8 0 -1.006219 4.598139 0.059627 10 15 0 -1.025362 1.343591 2.551003 11 6 0 -2.243281 2.549485 3.391858 12 1 0 -2.198519 2.520356 4.491211 13 1 0 -2.005499 3.563648 3.042347 14 1 0 -3.257035 2.286338 3.059669 15 6 0 -1.464766 -0.307292 3.403915 16 1 0 -0.666306 -1.025501 3.170701 17 1 0 -1.577316 -0.226147 4.495817 18 1 0 -2.405290 -0.664000 2.962485 19 6 0 0.621716 1.800696 3.401563 20 1 0 0.540730 1.911243 4.493727 21 1 0 1.348399 1.010584 3.166398 22 1 0 0.966705 2.745785 2.960527 23 15 0 -1.017303 1.337300 -2.551042 24 6 0 -0.576275 2.987821 -3.403765 25 1 0 -0.466206 2.907186 -4.495958 26 1 0 -1.372753 3.707493 -3.168342 27 1 0 0.365934 3.342287 -2.964096 28 6 0 -2.664511 0.881584 -3.402037 29 1 0 -3.391339 1.670882 -3.164632 30 1 0 -2.583991 0.773694 -4.494502 31 1 0 -3.008984 -0.064685 -2.963111 32 6 0 0.199873 0.130397 -3.391538 33 1 0 0.159255 0.163279 -4.490946 34 1 0 1.213159 0.389324 -3.054696 35 1 0 -0.042301 -0.884216 -3.046323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.048614 0.000000 3 O 3.258275 1.209666 0.000000 4 C 2.048604 4.097218 5.306878 0.000000 5 O 3.258267 5.306880 6.516542 1.209667 0.000000 6 C 2.048635 2.896878 3.848993 2.897481 3.848585 7 O 3.258300 3.848884 4.608773 3.848707 4.607030 8 C 2.048630 2.897496 3.848596 2.896894 3.849007 9 O 3.258295 3.848701 4.607012 3.848929 4.608825 10 P 2.551025 3.244708 4.101735 3.298666 4.174272 11 C 3.802557 3.662710 4.088095 4.888500 5.782728 12 H 4.790490 4.692500 5.037475 5.680858 6.461835 13 H 3.894482 3.885943 4.356079 4.860808 5.708950 14 H 3.905654 3.175342 3.308464 5.368371 6.387159 15 C 3.807654 4.085960 4.680955 4.549203 5.321520 16 H 3.972054 4.612257 5.332934 4.321497 4.934330 17 H 4.793290 4.963992 5.434648 5.450139 6.135926 18 H 3.835241 3.617617 4.006582 4.972401 5.882070 19 C 3.805613 5.018847 5.951904 3.488636 3.843675 20 H 4.791667 5.767470 6.576771 4.588091 4.888775 21 H 3.968792 5.428046 6.440373 3.230000 3.355254 22 H 3.833111 5.179058 6.156384 3.310116 3.566225 23 P 2.551030 3.298818 4.174433 3.244477 4.101416 24 C 3.807574 4.549975 5.322568 4.084886 4.679464 25 H 4.793386 5.449982 6.135621 4.964274 5.434965 26 H 3.970477 4.321855 4.935540 4.609155 5.329330 27 H 3.836422 4.974797 5.884808 3.616777 4.004663 28 C 3.805762 3.488841 3.843848 5.018845 5.951823 29 H 3.967394 3.228225 3.353469 5.426990 6.439447 30 H 4.791974 4.588219 4.888750 5.767783 6.577049 31 H 3.834636 3.312266 3.568406 5.179856 6.156875 32 C 3.802405 4.888158 5.782301 3.662743 4.088191 33 H 4.790433 5.682094 6.463558 4.690776 5.034916 34 H 3.902470 5.365657 6.384657 3.171991 3.305534 35 H 3.897153 4.860897 5.707979 3.891073 4.361920 6 7 8 9 10 6 C 0.000000 7 O 1.209669 0.000000 8 C 4.097265 5.306929 0.000000 9 O 5.306930 6.516595 1.209670 0.000000 10 P 3.300892 4.177164 3.242398 4.098707 0.000000 11 C 4.880760 5.772365 3.672950 4.102569 1.909069 12 H 5.680635 6.461588 4.692695 5.037629 2.554502 13 H 5.353914 6.371900 3.172245 3.311398 2.476033 14 H 4.847138 5.685925 3.925180 4.405775 2.475455 15 C 3.489137 3.843322 5.021540 5.954644 1.909437 16 H 3.242020 3.371549 5.425609 6.435810 2.474984 17 H 4.588895 4.889158 5.769461 6.578728 2.559498 18 H 3.297531 3.546329 5.190176 6.170421 2.470615 19 C 4.564676 5.343566 4.064808 4.652354 1.909258 20 H 5.462714 6.154591 4.946955 5.410518 2.559112 21 H 4.343543 4.966753 4.585828 5.297811 2.474742 22 H 4.989403 5.905882 3.589560 3.967224 2.470261 23 P 3.242465 4.098792 3.300899 4.177175 5.102055 24 C 5.021386 5.954473 3.489273 3.843574 6.193903 25 H 5.769643 6.578947 4.588956 4.889201 7.239968 26 H 5.424937 6.435482 3.239368 3.368587 6.198356 27 H 5.190065 6.169847 3.300543 3.550052 6.028831 28 C 4.065697 4.653506 4.564186 5.342830 6.191845 29 H 4.584934 5.297183 4.341984 4.965227 6.194630 30 H 4.948974 5.413286 5.461485 6.152709 7.238317 31 H 3.591337 3.968893 4.990505 5.906770 6.026894 32 C 3.672297 4.101741 4.881075 5.772861 6.187636 33 H 4.693905 5.039469 5.679606 6.460188 7.237783 34 H 3.919382 4.399257 4.846758 5.686718 6.111094 35 H 3.174590 3.313133 5.356455 6.374345 6.104063 11 12 13 14 15 11 C 0.000000 12 H 1.100650 0.000000 13 H 1.098738 1.795807 0.000000 14 H 1.098769 1.795699 1.788341 0.000000 15 C 2.960981 3.117082 3.925213 3.171380 0.000000 16 H 3.913602 4.082221 4.782279 4.206243 1.098977 17 H 3.060452 2.815882 4.081478 3.346126 1.100682 18 H 3.246088 3.538344 4.247259 3.072361 1.098493 19 C 2.961248 3.107889 3.184226 3.923959 2.965979 20 H 3.061403 2.806156 3.364554 4.076793 3.183018 21 H 3.913976 4.076171 4.216889 4.780058 3.115623 22 H 3.244779 3.523131 3.083762 4.249811 3.928094 23 P 6.187930 7.237972 6.100751 6.115321 6.194063 24 C 7.010816 8.073466 6.627716 7.032392 7.615228 25 H 8.093429 9.160773 7.721814 8.078470 8.587082 26 H 6.718261 7.794867 6.244495 6.660204 7.702047 27 H 6.916263 7.926765 6.461429 7.108212 7.564553 28 C 7.008305 8.075029 7.011266 6.639131 7.012403 29 H 6.713981 7.794637 6.635488 6.256097 7.125354 30 H 8.090994 9.162012 8.057456 7.733471 8.050229 31 H 6.914175 7.931344 7.087828 6.470140 6.556103 32 C 7.604962 8.579157 7.618777 7.629965 7.010048 33 H 8.579321 9.580922 8.543955 8.555127 8.073890 34 H 7.627013 8.551115 7.590127 7.808121 7.026394 35 H 7.621338 8.547211 7.791633 7.594081 6.630371 16 17 18 19 20 16 H 0.000000 17 H 1.795783 0.000000 18 H 1.788324 1.796764 0.000000 19 C 3.114432 3.184529 3.928140 0.000000 20 H 3.439738 3.009080 4.201858 1.100728 0.000000 21 H 2.864384 3.443350 4.115336 1.098930 1.795917 22 H 4.115033 4.202563 4.795517 1.098509 1.796835 23 P 6.200353 7.239903 6.027495 6.191497 7.237793 24 C 7.703147 8.586912 7.563745 7.011201 8.048422 25 H 8.618801 9.586676 8.493632 8.048524 9.100564 26 H 7.942529 8.617117 7.600206 7.125829 8.099089 27 H 7.601239 8.494719 7.671661 6.554658 7.595892 28 C 7.129564 8.048923 6.554630 7.611375 8.583523 29 H 7.404913 8.097646 6.630651 7.696517 8.612166 30 H 8.103700 9.101588 7.596417 8.583655 9.583640 31 H 6.635885 7.596798 5.986344 7.561131 8.491713 32 C 6.719327 8.092953 6.913144 7.008143 8.091045 33 H 7.797152 9.161290 7.925586 8.073828 9.161073 34 H 6.655050 8.073153 7.099940 6.635138 7.729624 35 H 6.249859 7.724843 6.460495 7.016046 8.062684 21 22 23 24 25 21 H 0.000000 22 H 1.788574 0.000000 23 P 6.196161 6.024742 0.000000 24 C 7.126071 6.553135 1.909414 0.000000 25 H 8.099481 7.594633 2.559482 1.100683 0.000000 26 H 7.403170 6.630308 2.474918 1.098967 1.795796 27 H 6.632122 5.984806 2.470614 1.098505 1.796767 28 C 7.698339 7.559312 1.909230 2.965967 3.183122 29 H 7.936186 7.593782 2.474634 3.117065 3.443440 30 H 8.614476 8.489643 2.559140 3.181664 3.006128 31 H 7.596965 7.667746 2.470254 3.928109 4.200875 32 C 6.715681 6.912092 1.909075 2.960984 3.061693 33 H 7.795313 7.927532 2.554572 3.114643 2.814294 34 H 6.253500 6.465026 2.475336 3.174289 3.352183 35 H 6.642456 7.090645 2.476099 3.924992 4.081160 26 27 28 29 30 26 H 0.000000 27 H 1.788330 0.000000 28 C 3.115929 3.928161 0.000000 29 H 2.867488 4.117148 1.098923 0.000000 30 H 3.439909 4.200223 1.100728 1.795915 0.000000 31 H 4.116879 4.795574 1.098519 1.788574 1.796846 32 C 3.913897 3.244461 2.961265 3.914254 3.062721 33 H 4.081395 3.532716 3.110520 4.079055 2.810341 34 H 4.208337 3.073433 3.924193 4.780782 4.079109 35 H 4.782132 4.246969 3.181284 4.214093 3.362451 31 32 33 34 35 31 H 0.000000 32 C 3.243204 0.000000 33 H 3.524768 1.100649 0.000000 34 H 4.247471 1.098751 1.795724 0.000000 35 H 3.078923 1.098754 1.795774 1.788339 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 -0.000079 0.000067 2 6 0 0.051046 -1.488611 1.406654 3 8 0 0.084972 -2.366821 2.237850 4 6 0 -0.051104 1.488426 -1.406531 5 8 0 -0.085107 2.366637 -2.237725 6 6 0 -0.055109 -1.407930 -1.487154 7 8 0 -0.091624 -2.238609 -2.365753 8 6 0 0.055146 1.407761 1.487290 9 8 0 0.091692 2.238406 2.365922 10 15 0 2.550846 -0.000256 -0.029983 11 6 0 3.415143 -0.064390 1.671023 12 1 0 4.513678 -0.051428 1.604077 13 1 0 3.073425 0.802460 2.253281 14 1 0 3.090040 -0.984160 2.176615 15 6 0 3.391544 -1.449475 -0.945920 16 1 0 3.143648 -1.357889 -2.012649 17 1 0 4.485218 -1.475918 -0.824753 18 1 0 2.955589 -2.379795 -0.557160 19 6 0 3.390155 1.514396 -0.834132 20 1 0 4.484081 1.531089 -0.713093 21 1 0 3.140281 1.504440 -1.904231 22 1 0 2.955217 2.412235 -0.374311 23 15 0 -2.550857 0.000340 0.029946 24 6 0 -3.391386 1.450498 0.944505 25 1 0 -4.485321 1.475479 0.825410 26 1 0 -3.141285 1.361359 2.010916 27 1 0 -2.957229 2.380515 0.552983 28 6 0 -3.390587 -1.513455 0.835203 29 1 0 -3.138479 -1.504162 1.904776 30 1 0 -4.484782 -1.528672 0.716425 31 1 0 -2.957774 -2.411726 0.374197 32 6 0 -3.414798 0.063243 -1.671294 33 1 0 -4.513390 0.055871 -1.604441 34 1 0 -3.085080 0.979788 -2.179710 35 1 0 -3.077338 -0.807120 -2.250819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4288709 0.2453572 0.2452635 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1234.4985541772 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10169. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.572896189 A.U. after 15 cycles Convg = 0.3457D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10169. 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 0.000003852 -0.000008263 -0.000000367 2 6 -0.012975611 0.000154003 0.000086849 3 8 0.012547747 -0.000059581 -0.000165327 4 6 0.012970152 -0.000150212 -0.000085830 5 8 -0.012545781 0.000057764 0.000165298 6 6 -0.000026069 -0.012972697 -0.000130069 7 8 0.000053483 0.012546838 0.000182367 8 6 0.000023036 0.012968373 0.000129188 9 8 -0.000052463 -0.012543812 -0.000181863 10 15 0.000401979 -0.000353406 -0.001232512 11 6 -0.001283392 0.001207671 0.001016821 12 1 0.001416448 -0.001450482 -0.001478947 13 1 -0.001103544 0.000165138 0.000339814 14 1 -0.000142182 0.001083763 0.000271933 15 6 -0.000261142 -0.001286542 0.001638002 16 1 -0.000984696 -0.000640656 -0.000102254 17 1 0.000739594 0.001948778 -0.001426086 18 1 0.000193913 -0.001075376 0.000737473 19 6 0.001274285 0.000287492 0.001660696 20 1 -0.001875979 -0.000785527 -0.001505747 21 1 0.000652139 0.001025076 -0.000079002 22 1 0.001078865 -0.000187637 0.000723782 23 15 -0.000393605 0.000355509 0.001234748 24 6 0.000271674 0.001291036 -0.001624859 25 1 -0.000734918 -0.001952240 0.001426069 26 1 0.000981612 0.000642854 0.000094764 27 1 -0.000199087 0.001077650 -0.000732447 28 6 -0.001275633 -0.000285156 -0.001661848 29 1 -0.000655200 -0.001022926 0.000070426 30 1 0.001883183 0.000773206 0.001506200 31 1 -0.001080510 0.000195184 -0.000719492 32 6 0.001265267 -0.001215564 -0.001021723 33 1 -0.001426403 0.001448271 0.001477540 34 1 0.000152235 -0.001082093 -0.000294215 35 1 0.001106751 -0.000156437 -0.000319382 ------------------------------------------------------------------- Cartesian Forces: Max 0.012975611 RMS 0.003636604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012548799 RMS 0.002086069 Search for a local minimum. Step number 4 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.53D-01 RLast= 4.24D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00238 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.02476 0.02508 Eigenvalues --- 0.02513 0.02534 0.05317 0.05317 0.05320 Eigenvalues --- 0.05320 0.05346 0.05347 0.05875 0.05999 Eigenvalues --- 0.06013 0.06034 0.06035 0.06036 0.06187 Eigenvalues --- 0.06421 0.06421 0.07760 0.10131 0.12543 Eigenvalues --- 0.13096 0.13304 0.13456 0.13542 0.13567 Eigenvalues --- 0.15471 0.15471 0.15471 0.15511 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.18270 0.18422 0.20889 0.21119 Eigenvalues --- 0.21296 0.21296 0.21296 0.21296 0.21298 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25102 0.37091 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38539 Eigenvalues --- 0.61931 0.61931 0.61931 1.049251000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-2.50389082D-03. Quartic linear search produced a step of -0.00973. Iteration 1 RMS(Cart)= 0.03978833 RMS(Int)= 0.00064747 Iteration 2 RMS(Cart)= 0.00072864 RMS(Int)= 0.00008425 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87132 0.00043 0.00011 0.00249 0.00260 3.87392 R2 3.87130 0.00042 0.00011 0.00246 0.00258 3.87388 R3 3.87136 0.00042 0.00011 0.00248 0.00259 3.87395 R4 3.87135 0.00042 0.00011 0.00246 0.00258 3.87393 R5 4.82074 0.00056 -0.00124 0.01411 0.01287 4.83360 R6 4.82075 0.00056 -0.00125 0.01412 0.01288 4.83363 R7 2.28594 -0.01255 -0.00036 -0.01208 -0.01244 2.27350 R8 2.28594 -0.01255 -0.00036 -0.01207 -0.01244 2.27350 R9 2.28594 -0.01255 -0.00036 -0.01207 -0.01244 2.27350 R10 2.28594 -0.01255 -0.00036 -0.01207 -0.01244 2.27351 R11 3.60762 0.00141 -0.00020 0.00951 0.00931 3.61693 R12 3.60831 0.00137 -0.00022 0.00960 0.00938 3.61769 R13 3.60797 0.00141 -0.00023 0.00983 0.00961 3.61758 R14 2.07993 -0.00138 -0.00013 -0.00219 -0.00231 2.07762 R15 2.07631 -0.00020 -0.00013 0.00115 0.00103 2.07734 R16 2.07637 -0.00021 -0.00013 0.00112 0.00099 2.07736 R17 2.07676 -0.00027 -0.00012 0.00081 0.00069 2.07746 R18 2.07999 -0.00135 -0.00013 -0.00207 -0.00220 2.07779 R19 2.07585 -0.00011 -0.00012 0.00132 0.00120 2.07705 R20 2.08007 -0.00143 -0.00013 -0.00229 -0.00242 2.07765 R21 2.07668 -0.00029 -0.00012 0.00078 0.00066 2.07733 R22 2.07588 -0.00011 -0.00012 0.00125 0.00114 2.07702 R23 3.60827 0.00137 -0.00022 0.00961 0.00939 3.61766 R24 3.60792 0.00141 -0.00023 0.00983 0.00961 3.61753 R25 3.60763 0.00140 -0.00020 0.00948 0.00928 3.61691 R26 2.07999 -0.00135 -0.00013 -0.00207 -0.00220 2.07779 R27 2.07675 -0.00027 -0.00012 0.00082 0.00070 2.07745 R28 2.07587 -0.00012 -0.00012 0.00131 0.00119 2.07706 R29 2.07666 -0.00029 -0.00012 0.00079 0.00067 2.07733 R30 2.08007 -0.00143 -0.00013 -0.00229 -0.00242 2.07766 R31 2.07590 -0.00012 -0.00012 0.00124 0.00113 2.07703 R32 2.07993 -0.00138 -0.00013 -0.00218 -0.00231 2.07762 R33 2.07634 -0.00020 -0.00013 0.00113 0.00100 2.07734 R34 2.07634 -0.00020 -0.00013 0.00114 0.00101 2.07736 A1 1.57058 0.00005 -0.00001 0.00047 0.00046 1.57104 A2 1.57101 -0.00005 0.00001 -0.00049 -0.00048 1.57053 A3 1.55392 0.00009 0.00005 -0.00001 0.00004 1.55396 A4 1.58779 -0.00009 -0.00005 -0.00002 -0.00007 1.58772 A5 1.57100 -0.00005 0.00001 -0.00047 -0.00046 1.57054 A6 1.57060 0.00005 -0.00001 0.00048 0.00047 1.57107 A7 1.58770 -0.00009 -0.00005 0.00001 -0.00004 1.58766 A8 1.55377 0.00009 0.00005 0.00002 0.00007 1.55384 A9 1.58910 -0.00002 -0.00006 0.00043 0.00037 1.58946 A10 1.55251 0.00003 0.00006 -0.00042 -0.00036 1.55215 A11 1.55248 0.00002 0.00006 -0.00043 -0.00037 1.55210 A12 1.58910 -0.00003 -0.00006 0.00042 0.00036 1.58946 A13 2.02885 0.00037 -0.00043 0.01235 0.01207 2.04093 A14 2.03304 0.00099 -0.00051 0.01825 0.01785 2.05090 A15 2.03139 0.00090 -0.00051 0.01772 0.01733 2.04872 A16 1.77479 -0.00085 0.00058 -0.02007 -0.01978 1.75500 A17 1.77513 -0.00075 0.00058 -0.01904 -0.01876 1.75636 A18 1.77882 -0.00115 0.00055 -0.01986 -0.01968 1.75914 A19 1.97934 -0.00373 -0.00013 -0.02398 -0.02406 1.95528 A20 1.88060 0.00197 0.00005 0.01294 0.01296 1.89356 A21 1.87986 0.00186 0.00005 0.01201 0.01202 1.89188 A22 1.91066 0.00061 -0.00001 0.00254 0.00259 1.91325 A23 1.91045 0.00064 -0.00001 0.00244 0.00248 1.91292 A24 1.90134 -0.00130 0.00007 -0.00538 -0.00545 1.89589 A25 1.87868 0.00164 0.00007 0.01009 0.01011 1.88879 A26 1.98549 -0.00381 -0.00015 -0.02405 -0.02414 1.96135 A27 1.87369 0.00236 0.00003 0.01552 0.01554 1.88923 A28 1.91027 0.00079 -0.00001 0.00323 0.00325 1.91352 A29 1.90136 -0.00134 0.00007 -0.00554 -0.00561 1.89575 A30 1.91244 0.00043 0.00000 0.00138 0.00146 1.91390 A31 1.98515 -0.00374 -0.00015 -0.02362 -0.02371 1.96144 A32 1.87863 0.00168 0.00006 0.01045 0.01046 1.88909 A33 1.87344 0.00233 0.00003 0.01525 0.01527 1.88871 A34 1.91048 0.00073 -0.00001 0.00297 0.00300 1.91348 A35 1.91247 0.00041 0.00000 0.00135 0.00144 1.91391 A36 1.90179 -0.00136 0.00007 -0.00581 -0.00587 1.89591 A37 2.03298 0.00098 -0.00051 0.01825 0.01785 2.05084 A38 2.03153 0.00090 -0.00051 0.01772 0.01733 2.04886 A39 2.02871 0.00038 -0.00043 0.01243 0.01215 2.04087 A40 1.77884 -0.00115 0.00055 -0.01985 -0.01967 1.75917 A41 1.77480 -0.00085 0.00058 -0.02004 -0.01976 1.75504 A42 1.77515 -0.00076 0.00058 -0.01917 -0.01889 1.75626 A43 1.98550 -0.00382 -0.00015 -0.02409 -0.02418 1.96132 A44 1.87864 0.00164 0.00007 0.01013 0.01016 1.88879 A45 1.87370 0.00236 0.00003 0.01551 0.01553 1.88923 A46 1.91030 0.00079 -0.00001 0.00323 0.00325 1.91355 A47 1.91243 0.00043 0.00000 0.00138 0.00146 1.91389 A48 1.90137 -0.00134 0.00007 -0.00554 -0.00561 1.89575 A49 1.87853 0.00169 0.00006 0.01052 0.01053 1.88906 A50 1.98522 -0.00375 -0.00015 -0.02368 -0.02376 1.96146 A51 1.87345 0.00233 0.00003 0.01523 0.01524 1.88870 A52 1.91049 0.00073 -0.00001 0.00300 0.00303 1.91351 A53 1.90179 -0.00136 0.00007 -0.00581 -0.00588 1.89591 A54 1.91247 0.00042 0.00000 0.00134 0.00142 1.91390 A55 1.97942 -0.00374 -0.00013 -0.02404 -0.02411 1.95531 A56 1.87972 0.00189 0.00005 0.01218 0.01220 1.89191 A57 1.88066 0.00196 0.00005 0.01281 0.01283 1.89349 A58 1.91051 0.00063 -0.00001 0.00239 0.00243 1.91294 A59 1.91058 0.00062 -0.00001 0.00259 0.00264 1.91323 A60 1.90134 -0.00130 0.00007 -0.00537 -0.00544 1.89590 A61 3.13847 -0.00015 0.00001 -0.00076 -0.00075 3.13772 A62 3.14475 0.00015 -0.00001 0.00077 0.00076 3.14551 A63 3.14488 0.00017 -0.00001 0.00084 0.00083 3.14571 A64 3.13830 -0.00017 0.00001 -0.00085 -0.00084 3.13747 A65 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A68 3.14054 -0.00001 0.00000 -0.00007 -0.00007 3.14047 A69 3.14054 -0.00001 0.00000 -0.00009 -0.00009 3.14045 A70 3.14243 0.00000 0.00000 0.00001 0.00001 3.14244 A71 3.14245 0.00000 0.00000 0.00000 0.00000 3.14246 D1 -0.77609 0.00006 -0.00001 0.00541 0.00540 -0.77069 D2 1.31600 0.00003 0.00002 0.00338 0.00338 1.31938 D3 -2.86723 0.00004 -0.00005 0.00649 0.00646 -2.86077 D4 2.36552 0.00006 -0.00001 0.00540 0.00539 2.37091 D5 -1.82558 0.00003 0.00002 0.00337 0.00337 -1.82221 D6 0.27437 0.00004 -0.00005 0.00648 0.00645 0.28082 D7 -2.34636 0.00001 -0.00001 0.00495 0.00494 -2.34142 D8 -0.25427 -0.00002 0.00003 0.00291 0.00292 -0.25135 D9 1.84568 -0.00001 -0.00005 0.00602 0.00600 1.85168 D10 0.79523 0.00001 0.00000 0.00493 0.00492 0.80016 D11 2.88732 -0.00002 0.00003 0.00290 0.00290 2.89022 D12 -1.29591 -0.00001 -0.00004 0.00601 0.00598 -1.28993 D13 1.05043 0.00003 -0.00003 0.00208 0.00207 1.05250 D14 -1.04966 0.00002 0.00004 -0.00103 -0.00101 -1.05068 D15 -3.14087 0.00000 0.00000 0.00016 0.00016 -3.14071 D16 -3.14062 0.00000 0.00000 0.00004 0.00004 -3.14058 D17 1.04248 -0.00001 0.00007 -0.00307 -0.00304 1.03944 D18 -1.04873 -0.00003 0.00003 -0.00188 -0.00187 -1.05060 D19 -1.04070 0.00001 -0.00007 0.00316 0.00313 -1.03757 D20 -3.14079 0.00000 0.00000 0.00005 0.00005 -3.14074 D21 1.05119 -0.00002 -0.00004 0.00124 0.00122 1.05241 D22 1.82651 -0.00003 -0.00002 -0.00333 -0.00333 1.82318 D23 -0.27355 -0.00004 0.00005 -0.00645 -0.00642 -0.27997 D24 -2.36474 -0.00006 0.00001 -0.00526 -0.00524 -2.36998 D25 -1.31510 -0.00003 -0.00002 -0.00332 -0.00332 -1.31842 D26 2.86803 -0.00004 0.00005 -0.00644 -0.00641 2.86162 D27 0.77684 -0.00006 0.00001 -0.00525 -0.00524 0.77161 D28 -2.88641 0.00002 -0.00003 -0.00286 -0.00287 -2.88928 D29 1.29672 0.00000 0.00005 -0.00598 -0.00596 1.29076 D30 -0.79447 -0.00001 0.00000 -0.00479 -0.00478 -0.79925 D31 0.25519 0.00002 -0.00003 -0.00284 -0.00285 0.25234 D32 -1.84487 0.00001 0.00004 -0.00597 -0.00594 -1.85081 D33 2.34713 -0.00001 0.00000 -0.00477 -0.00477 2.34236 D34 -3.13069 -0.00001 0.00000 -0.00286 -0.00286 -3.13355 D35 -1.01307 -0.00024 -0.00007 -0.00587 -0.00600 -1.01907 D36 1.03565 0.00025 0.00006 0.00092 0.00103 1.03668 D37 0.92597 -0.00086 0.00049 -0.01856 -0.01799 0.90797 D38 3.04359 -0.00108 0.00042 -0.02157 -0.02114 3.02246 D39 -1.19087 -0.00059 0.00055 -0.01478 -0.01410 -1.20498 D40 -0.90604 0.00079 -0.00048 0.01296 0.01241 -0.89362 D41 1.21159 0.00057 -0.00055 0.00995 0.00927 1.22086 D42 -3.02288 0.00105 -0.00042 0.01674 0.01630 -3.00657 D43 1.14891 0.00024 0.00009 -0.03053 -0.03041 1.11850 D44 -3.01455 -0.00005 0.00003 -0.03472 -0.03469 -3.04924 D45 -0.89562 -0.00026 -0.00004 -0.03728 -0.03740 -0.93302 D46 -2.91045 0.00068 -0.00035 -0.01867 -0.01908 -2.92953 D47 -0.79073 0.00039 -0.00041 -0.02286 -0.02335 -0.81408 D48 1.32820 0.00018 -0.00048 -0.02542 -0.02606 1.30214 D49 -1.08136 -0.00066 0.00065 -0.04963 -0.04882 -1.13018 D50 1.03837 -0.00095 0.00059 -0.05382 -0.05310 0.98527 D51 -3.12589 -0.00116 0.00052 -0.05638 -0.05580 3.10149 D52 3.01582 0.00004 -0.00002 0.03567 0.03565 3.05147 D53 -1.14763 -0.00024 -0.00009 0.03170 0.03158 -1.11605 D54 0.89724 0.00024 0.00004 0.03817 0.03829 0.93554 D55 0.79280 -0.00041 0.00041 0.02334 0.02383 0.81663 D56 2.91253 -0.00070 0.00034 0.01937 0.01975 2.93229 D57 -1.32578 -0.00021 0.00047 0.02584 0.02647 -1.29931 D58 -1.03603 0.00100 -0.00059 0.05511 0.05440 -0.98163 D59 1.08370 0.00071 -0.00065 0.05114 0.05033 1.13403 D60 3.12858 0.00120 -0.00052 0.05762 0.05704 -3.09757 D61 3.01715 0.00005 -0.00003 0.03391 0.03388 3.05104 D62 -1.14630 -0.00024 -0.00009 0.02974 0.02962 -1.11668 D63 0.89823 0.00026 0.00004 0.03650 0.03662 0.93484 D64 -1.03559 0.00095 -0.00059 0.05301 0.05230 -0.98330 D65 1.08414 0.00066 -0.00065 0.04884 0.04803 1.13217 D66 3.12866 0.00116 -0.00052 0.05561 0.05503 -3.09949 D67 0.79354 -0.00040 0.00041 0.02192 0.02242 0.81596 D68 2.91328 -0.00069 0.00035 0.01775 0.01816 2.93143 D69 -1.32539 -0.00019 0.00048 0.02452 0.02516 -1.30023 D70 1.14491 0.00024 0.00009 -0.03072 -0.03060 1.11431 D71 -3.01856 -0.00004 0.00002 -0.03464 -0.03462 -3.05318 D72 -0.89992 -0.00024 -0.00004 -0.03722 -0.03734 -0.93726 D73 -1.08646 -0.00071 0.00065 -0.05016 -0.04935 -1.13582 D74 1.03326 -0.00099 0.00058 -0.05409 -0.05338 0.97988 D75 -3.13129 -0.00120 0.00052 -0.05666 -0.05609 3.09580 D76 -2.91532 0.00070 -0.00035 -0.01838 -0.01877 -2.93410 D77 -0.79560 0.00042 -0.00041 -0.02231 -0.02280 -0.81840 D78 1.32303 0.00022 -0.00048 -0.02488 -0.02551 1.29752 D79 3.13608 0.00000 0.00001 0.00095 0.00096 3.13704 D80 -1.03023 -0.00026 -0.00006 -0.00279 -0.00290 -1.03313 D81 1.01845 0.00023 0.00007 0.00403 0.00416 1.02261 D82 -0.92073 0.00085 -0.00048 0.01673 0.01617 -0.90457 D83 1.19614 0.00058 -0.00055 0.01298 0.01230 1.20845 D84 -3.03837 0.00107 -0.00042 0.01981 0.01937 -3.01900 D85 0.91130 -0.00080 0.00049 -0.01481 -0.01426 0.89705 D86 3.02818 -0.00106 0.00042 -0.01856 -0.01812 3.01006 D87 -1.20633 -0.00057 0.00055 -0.01173 -0.01105 -1.21738 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.165274 0.001800 NO RMS Displacement 0.039955 0.001200 NO Predicted change in Energy=-1.338245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021426 1.340420 0.000006 2 6 0 -3.071108 1.356335 0.031914 3 8 0 -4.273918 1.366744 0.055300 4 6 0 1.028229 1.324494 -0.031957 5 8 0 2.231040 1.314084 -0.055431 6 6 0 -1.037398 -0.709203 -0.036223 7 8 0 -1.045981 -1.911972 -0.062432 8 6 0 -1.005498 3.390031 0.036283 9 8 0 -0.996980 4.592803 0.062535 10 15 0 -1.024652 1.342989 2.557836 11 6 0 -2.240685 2.541996 3.422142 12 1 0 -2.169362 2.482907 4.517661 13 1 0 -2.014448 3.565895 3.092188 14 1 0 -3.262209 2.288496 3.104856 15 6 0 -1.460911 -0.297391 3.443133 16 1 0 -0.684888 -1.036758 3.198840 17 1 0 -1.528236 -0.179154 4.534200 18 1 0 -2.422857 -0.655356 3.049944 19 6 0 0.611099 1.802305 3.439908 20 1 0 0.494597 1.866171 4.531297 21 1 0 1.361623 1.038115 3.192643 22 1 0 0.953100 2.770254 3.047280 23 15 0 -1.017962 1.337915 -2.557836 24 6 0 -0.580018 2.977930 -3.442940 25 1 0 -0.514473 2.860084 -4.534160 26 1 0 -1.354339 3.718580 -3.197154 27 1 0 0.383156 3.333956 -3.050975 28 6 0 -2.653876 0.880054 -3.440302 29 1 0 -3.404298 1.643907 -3.191694 30 1 0 -2.537587 0.817842 -4.531813 31 1 0 -2.995856 -0.088480 -3.049092 32 6 0 0.197073 0.137778 -3.421955 33 1 0 0.128465 0.199429 -4.517507 34 1 0 1.218485 0.387952 -3.101717 35 1 0 -0.032580 -0.886260 -3.094777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.049992 0.000000 3 O 3.253068 1.203082 0.000000 4 C 2.049967 4.099959 5.303033 0.000000 5 O 3.253045 5.303036 6.506113 1.203084 0.000000 6 C 2.050005 2.899494 3.846166 2.898751 3.844053 7 O 3.253084 3.846021 4.602545 3.844215 4.598516 8 C 2.049994 2.898738 3.844036 2.899508 3.846186 9 O 3.253076 3.844173 4.598459 3.846069 4.602611 10 P 2.557834 3.250914 4.101339 3.304798 4.174869 11 C 3.826408 3.686332 4.104983 4.909064 5.796344 12 H 4.799192 4.712137 5.058423 5.680275 6.453127 13 H 3.937058 3.919690 4.377689 4.903269 5.744765 14 H 3.944623 3.216895 3.342600 5.401551 6.411917 15 C 3.838059 4.118733 4.707417 4.571934 5.335476 16 H 3.999597 4.631454 5.342266 4.352968 4.961791 17 H 4.808834 5.000876 5.476233 5.444838 6.117730 18 H 3.905029 3.684513 4.059952 5.032684 5.931341 19 C 3.835545 5.037059 5.958915 3.529326 3.883293 20 H 4.807010 5.763561 6.559170 4.626172 4.935394 21 H 3.995403 5.453492 6.458346 3.254414 3.373727 22 H 3.902443 5.223587 6.184133 3.402582 3.657920 23 P 2.557845 3.304928 4.174992 3.250714 4.101050 24 C 3.837989 4.572714 5.336525 4.117659 4.705916 25 H 4.808850 5.444876 6.117731 5.000780 5.476036 26 H 3.998538 4.353662 4.963217 4.628904 5.339191 27 H 3.905831 5.034593 5.933566 3.683548 4.058058 28 C 3.835694 3.529477 3.883379 5.037087 5.958870 29 H 3.994638 3.253515 3.372837 5.452821 6.457705 30 H 4.807204 4.626253 4.935356 5.763718 6.559272 31 H 3.903476 3.403784 3.659011 5.224257 6.184628 32 C 3.826343 4.908676 5.795810 3.686625 4.105386 33 H 4.799170 5.680927 6.454003 4.711211 5.057015 34 H 3.942725 5.399817 6.410248 3.215079 3.341084 35 H 3.938731 4.902865 5.743515 3.923470 4.382135 6 7 8 9 10 6 C 0.000000 7 O 1.203086 0.000000 8 C 4.099998 5.303076 0.000000 9 O 5.303079 6.506160 1.203089 0.000000 10 P 3.307688 4.178640 3.247918 4.097387 0.000000 11 C 4.896783 5.779914 3.702552 4.127901 1.913995 12 H 5.675277 6.446254 4.718071 5.066980 2.539820 13 H 5.386840 6.395044 3.222959 3.356871 2.491292 14 H 4.878766 5.708530 3.965130 4.438108 2.489954 15 C 3.529146 3.881755 5.040943 5.963025 1.914399 16 H 3.270656 3.395921 5.449863 6.451803 2.487875 17 H 4.627164 4.936016 5.765725 6.561219 2.544903 18 H 3.383316 3.627914 5.239867 6.204910 2.488078 19 C 4.594421 5.367323 4.088877 4.666845 1.914342 20 H 5.462765 6.144111 4.977709 5.443267 2.544875 21 H 4.385658 5.009499 4.593188 5.291162 2.488019 22 H 5.057341 5.965725 3.645042 4.004148 2.487598 23 P 3.248014 4.097511 3.307686 4.178645 5.115678 24 C 5.040820 5.962894 3.529286 3.882014 6.235387 25 H 5.765821 6.561355 4.627192 4.936065 7.270369 26 H 5.449513 6.451720 3.268754 3.393751 6.234744 27 H 5.239640 6.204320 3.385656 3.630897 6.115932 28 C 4.089803 4.668056 4.593884 5.366533 6.232683 29 H 4.593075 5.291335 4.384407 5.008111 6.229796 30 H 4.979233 5.445378 5.461772 6.142624 7.268278 31 H 3.646674 4.005905 5.057776 5.965914 6.113296 32 C 3.701955 4.127112 4.897217 5.780543 6.221177 33 H 4.718766 5.068041 5.674752 6.445552 7.259331 34 H 3.961062 4.433364 4.879101 5.709776 6.162329 35 H 3.224246 3.357705 5.388578 6.396782 6.156768 11 12 13 14 15 11 C 0.000000 12 H 1.099427 0.000000 13 H 1.099282 1.796895 0.000000 14 H 1.099293 1.796699 1.785725 0.000000 15 C 2.944590 3.063751 3.918488 3.169530 0.000000 16 H 3.908688 4.041162 4.792026 4.208174 1.099342 17 H 3.024717 2.738226 4.042424 3.337512 1.099518 18 H 3.224093 3.473780 4.241172 3.061665 1.099125 19 C 2.946206 3.058714 3.181926 3.918055 2.949908 20 H 3.027991 2.734451 3.354907 4.040629 3.112734 21 H 3.910364 4.038681 4.218722 4.790718 3.132574 22 H 3.223800 3.463287 3.072687 4.243140 3.923595 23 P 6.221334 7.259434 6.154645 6.164927 6.235548 24 C 7.076526 8.132787 6.716487 7.109367 7.676048 25 H 8.147622 9.209581 7.804440 8.138263 8.631489 26 H 6.781227 7.855540 6.325732 6.737984 7.760979 27 H 7.029437 8.032675 6.598542 7.230209 7.665553 28 C 7.072900 8.132224 7.091970 6.722564 7.084577 29 H 6.775204 7.852588 6.716614 6.331053 7.180970 30 H 8.144094 9.208746 8.121014 7.810673 8.124207 31 H 7.026134 8.034355 7.213386 6.602426 6.674480 32 C 7.652750 8.610292 7.686148 7.693600 7.075854 33 H 8.610373 9.598361 8.592592 8.600074 8.132941 34 H 7.691977 8.597747 7.675653 7.887347 7.105204 35 H 7.687581 8.594552 7.875787 7.677567 6.717973 16 17 18 19 20 16 H 0.000000 17 H 1.797194 0.000000 18 H 1.785546 1.797257 0.000000 19 C 3.130171 3.114548 3.923908 0.000000 20 H 3.404941 2.876667 4.130865 1.099447 0.000000 21 H 2.914334 3.410689 4.148553 1.099278 1.797055 22 H 4.147205 4.131218 4.809563 1.099112 1.797192 23 P 6.236131 7.270409 6.115068 6.232369 7.267923 24 C 7.761570 8.631400 7.665140 7.083393 8.122763 25 H 8.661046 9.617684 8.574316 8.122288 9.175435 26 H 7.998133 8.660046 7.700602 7.182314 8.159592 27 H 7.700912 8.574977 7.810860 6.673040 7.723837 28 C 7.185353 8.122911 6.673391 7.671238 8.627381 29 H 7.444467 8.156752 6.723681 7.754137 8.654212 30 H 8.163028 9.176349 7.724410 8.627382 9.614213 31 H 6.728778 7.724536 6.152066 7.661090 8.571244 32 C 6.781763 8.147241 7.026989 7.072993 8.144328 33 H 7.856953 9.209853 8.031576 8.131580 9.208308 34 H 6.734215 8.134698 7.224320 6.720280 7.808461 35 H 6.329121 7.806297 6.597298 7.095408 8.124703 21 22 23 24 25 21 H 0.000000 22 H 1.785589 0.000000 23 P 6.230595 6.111792 0.000000 24 C 7.180795 6.672072 1.914381 0.000000 25 H 8.157377 7.722699 2.544869 1.099520 0.000000 26 H 7.442503 6.724325 2.487859 1.099339 1.797213 27 H 6.723916 6.150716 2.488071 1.099134 1.797257 28 C 7.755332 7.659755 1.914314 2.949912 3.113533 29 H 7.990040 7.692878 2.487972 3.133576 3.410629 30 H 8.655609 8.569682 2.544862 3.111865 2.874674 31 H 7.695199 7.805919 2.487569 3.923552 4.129978 32 C 6.776407 7.025134 1.913985 2.944618 3.025599 33 H 7.853056 8.032133 2.539834 3.062141 2.737285 34 H 6.329468 6.599694 2.489967 3.171598 3.341628 35 H 6.721508 7.215714 2.491233 3.918274 4.042171 26 27 28 29 30 26 H 0.000000 27 H 1.785551 0.000000 28 C 3.131317 3.923872 0.000000 29 H 2.916612 4.149804 1.099277 0.000000 30 H 3.405242 4.129703 1.099449 1.797078 0.000000 31 H 4.148518 4.809448 1.099115 1.785588 1.797190 32 C 3.908907 3.223012 2.946051 3.910411 3.028636 33 H 4.040601 3.469991 3.060235 4.040384 2.736872 34 H 4.209705 3.062562 3.918161 4.791205 4.042036 35 H 4.791877 4.240870 3.179693 4.216589 3.353222 31 32 33 34 35 31 H 0.000000 32 C 3.222579 0.000000 33 H 3.464176 1.099428 0.000000 34 H 4.241513 1.099283 1.796705 0.000000 35 H 3.069128 1.099291 1.796891 1.785730 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000006 -0.000068 -0.000030 2 6 0 -0.051561 -1.760146 -1.049761 3 8 0 -0.086486 -2.792452 -1.666633 4 6 0 0.051603 1.759981 1.049697 5 8 0 0.086617 2.792287 1.666568 6 6 0 0.056579 -1.050525 1.759475 7 8 0 0.094740 -1.666294 2.792330 8 6 0 -0.056640 1.050345 -1.759546 9 8 0 -0.094845 1.666059 -2.792435 10 15 0 -2.557649 0.006486 0.030506 11 6 0 -3.445435 -0.433470 -1.607069 12 1 0 -4.539580 -0.398381 -1.505306 13 1 0 -3.123608 0.278485 -2.380354 14 1 0 -3.135356 -1.443923 -1.909196 15 6 0 -3.430594 -1.196682 1.236854 16 1 0 -3.171546 -0.901911 2.263770 17 1 0 -4.523381 -1.191536 1.115481 18 1 0 -3.043008 -2.208807 1.053947 19 6 0 -3.428679 1.652685 0.473268 20 1 0 -4.521711 1.587910 0.373936 21 1 0 -3.166653 1.912895 1.508665 22 1 0 -3.042523 2.436016 -0.194058 23 15 0 2.557650 -0.006385 -0.030501 24 6 0 3.430422 1.198054 -1.235678 25 1 0 4.523340 1.191570 -1.115546 26 1 0 3.169884 0.905404 -2.262821 27 1 0 3.044090 2.210254 -1.050494 28 6 0 3.429058 -1.651990 -0.474606 29 1 0 3.165694 -1.912278 -1.509642 30 1 0 4.522193 -1.586562 -0.376810 31 1 0 3.044325 -2.435602 0.193216 32 6 0 3.445251 0.432139 1.607547 33 1 0 4.539429 0.400689 1.504946 34 1 0 3.132252 1.440823 1.912526 35 1 0 3.126168 -0.282841 2.379188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4306740 0.2425957 0.2425474 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.5885877833 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10149. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574447836 A.U. after 15 cycles Convg = 0.4396D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10149. 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 -0.000002716 -0.000005705 -0.000000414 2 6 0.000342188 -0.000025280 -0.000183763 3 8 -0.000627179 0.000007100 0.000056265 4 6 -0.000336938 0.000025903 0.000182484 5 8 0.000625846 -0.000008009 -0.000056134 6 6 0.000070521 0.000355608 0.000091823 7 8 0.000006021 -0.000620070 -0.000055231 8 6 -0.000070454 -0.000353706 -0.000092056 9 8 -0.000006198 0.000618511 0.000055840 10 15 0.000294894 -0.000455242 -0.001095629 11 6 -0.000965388 0.000922793 -0.000444493 12 1 0.000465240 -0.000402996 -0.000507730 13 1 -0.000071090 -0.000569266 0.000305180 14 1 0.000542110 0.000177611 0.000376969 15 6 -0.000007282 -0.001002091 -0.000132763 16 1 -0.000546863 0.000267693 0.000249379 17 1 0.000407835 0.000644175 -0.000617086 18 1 0.000357632 0.000250284 0.000493551 19 6 0.000875079 0.000139222 -0.000102533 20 1 -0.000713221 -0.000374366 -0.000507586 21 1 -0.000286216 0.000492690 0.000246778 22 1 -0.000137737 -0.000339289 0.000516486 23 15 -0.000294031 0.000454512 0.001097755 24 6 0.000016941 0.001005315 0.000138150 25 1 -0.000405794 -0.000643129 0.000619154 26 1 0.000544709 -0.000268507 -0.000255384 27 1 -0.000363441 -0.000247735 -0.000491586 28 6 -0.000882027 -0.000137202 0.000102060 29 1 0.000285782 -0.000492283 -0.000255568 30 1 0.000713079 0.000372005 0.000510364 31 1 0.000137462 0.000342721 -0.000512019 32 6 0.000959460 -0.000929888 0.000440444 33 1 -0.000469522 0.000397017 0.000510702 34 1 -0.000539447 -0.000170485 -0.000382827 35 1 0.000080743 0.000572089 -0.000300581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097755 RMS 0.000466538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001422973 RMS 0.000400491 Search for a local minimum. Step number 5 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.16D+00 RLast= 2.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00230 0.00236 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00242 0.02371 0.02390 Eigenvalues --- 0.02429 0.02451 0.04803 0.05429 0.05429 Eigenvalues --- 0.05429 0.05430 0.05458 0.05462 0.05902 Eigenvalues --- 0.05912 0.05935 0.05936 0.05936 0.06276 Eigenvalues --- 0.06421 0.06421 0.08222 0.10130 0.12543 Eigenvalues --- 0.13227 0.13281 0.13430 0.13526 0.13807 Eigenvalues --- 0.15449 0.15471 0.15471 0.15471 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16168 0.16927 0.18022 0.20848 0.21219 Eigenvalues --- 0.21296 0.21296 0.21296 0.21296 0.21323 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25103 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37341 0.38375 Eigenvalues --- 0.61931 0.61931 0.61931 1.104121000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-2.64400760D-04. Quartic linear search produced a step of 0.26626. Iteration 1 RMS(Cart)= 0.02614502 RMS(Int)= 0.00041743 Iteration 2 RMS(Cart)= 0.00043640 RMS(Int)= 0.00004463 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87392 0.00028 0.00069 0.00101 0.00171 3.87563 R2 3.87388 0.00029 0.00069 0.00105 0.00174 3.87561 R3 3.87395 0.00026 0.00069 0.00086 0.00155 3.87550 R4 3.87393 0.00026 0.00069 0.00086 0.00155 3.87548 R5 4.83360 -0.00122 0.00343 -0.00782 -0.00439 4.82921 R6 4.83363 -0.00122 0.00343 -0.00783 -0.00440 4.82923 R7 2.27350 0.00063 -0.00331 0.00312 -0.00019 2.27330 R8 2.27350 0.00063 -0.00331 0.00312 -0.00020 2.27330 R9 2.27350 0.00062 -0.00331 0.00310 -0.00021 2.27329 R10 2.27351 0.00062 -0.00331 0.00310 -0.00021 2.27330 R11 3.61693 -0.00001 0.00248 -0.00090 0.00158 3.61851 R12 3.61769 -0.00021 0.00250 -0.00200 0.00050 3.61819 R13 3.61758 -0.00017 0.00256 -0.00179 0.00077 3.61835 R14 2.07762 -0.00046 -0.00062 -0.00033 -0.00095 2.07667 R15 2.07734 -0.00063 0.00027 -0.00161 -0.00133 2.07601 R16 2.07736 -0.00066 0.00026 -0.00170 -0.00144 2.07593 R17 2.07746 -0.00063 0.00018 -0.00158 -0.00140 2.07606 R18 2.07779 -0.00056 -0.00059 -0.00070 -0.00129 2.07650 R19 2.07705 -0.00057 0.00032 -0.00149 -0.00117 2.07588 R20 2.07765 -0.00045 -0.00064 -0.00028 -0.00092 2.07673 R21 2.07733 -0.00060 0.00018 -0.00146 -0.00129 2.07605 R22 2.07702 -0.00052 0.00030 -0.00131 -0.00101 2.07601 R23 3.61766 -0.00020 0.00250 -0.00197 0.00053 3.61818 R24 3.61753 -0.00016 0.00256 -0.00175 0.00081 3.61834 R25 3.61691 -0.00001 0.00247 -0.00086 0.00161 3.61851 R26 2.07779 -0.00057 -0.00058 -0.00071 -0.00129 2.07650 R27 2.07745 -0.00063 0.00019 -0.00158 -0.00140 2.07605 R28 2.07706 -0.00058 0.00032 -0.00149 -0.00118 2.07588 R29 2.07733 -0.00060 0.00018 -0.00147 -0.00129 2.07604 R30 2.07766 -0.00045 -0.00064 -0.00029 -0.00093 2.07673 R31 2.07703 -0.00052 0.00030 -0.00131 -0.00101 2.07601 R32 2.07762 -0.00046 -0.00061 -0.00034 -0.00096 2.07666 R33 2.07734 -0.00065 0.00027 -0.00170 -0.00143 2.07592 R34 2.07736 -0.00063 0.00027 -0.00161 -0.00134 2.07601 A1 1.57104 0.00002 0.00012 0.00028 0.00040 1.57145 A2 1.57053 -0.00002 -0.00013 -0.00028 -0.00041 1.57012 A3 1.55396 0.00020 0.00001 0.00070 0.00071 1.55467 A4 1.58772 -0.00021 -0.00002 -0.00070 -0.00072 1.58701 A5 1.57054 -0.00002 -0.00012 -0.00029 -0.00041 1.57013 A6 1.57107 0.00002 0.00013 0.00029 0.00041 1.57149 A7 1.58766 -0.00020 -0.00001 -0.00070 -0.00071 1.58695 A8 1.55384 0.00020 0.00002 0.00070 0.00071 1.55456 A9 1.58946 -0.00006 0.00010 -0.00003 0.00006 1.58953 A10 1.55215 0.00006 -0.00010 0.00004 -0.00006 1.55210 A11 1.55210 0.00006 -0.00010 0.00003 -0.00007 1.55204 A12 1.58946 -0.00006 0.00010 -0.00004 0.00006 1.58952 A13 2.04093 -0.00012 0.00321 -0.00151 0.00179 2.04272 A14 2.05090 0.00036 0.00475 0.00476 0.00956 2.06046 A15 2.04872 0.00056 0.00461 0.00547 0.01014 2.05885 A16 1.75500 -0.00010 -0.00527 -0.00143 -0.00685 1.74815 A17 1.75636 -0.00031 -0.00500 -0.00513 -0.01027 1.74610 A18 1.75914 -0.00058 -0.00524 -0.00432 -0.00977 1.74937 A19 1.95528 -0.00109 -0.00641 -0.00442 -0.01081 1.94447 A20 1.89356 0.00019 0.00345 -0.00097 0.00246 1.89602 A21 1.89188 0.00044 0.00320 0.00166 0.00484 1.89673 A22 1.91325 0.00028 0.00069 -0.00006 0.00063 1.91388 A23 1.91292 0.00023 0.00066 0.00056 0.00124 1.91416 A24 1.89589 -0.00003 -0.00145 0.00348 0.00197 1.89787 A25 1.88879 0.00054 0.00269 0.00272 0.00539 1.89418 A26 1.96135 -0.00134 -0.00643 -0.00673 -0.01314 1.94821 A27 1.88923 0.00037 0.00414 0.00038 0.00450 1.89372 A28 1.91352 0.00024 0.00087 -0.00034 0.00054 1.91406 A29 1.89575 -0.00008 -0.00149 0.00386 0.00229 1.89804 A30 1.91390 0.00032 0.00039 0.00047 0.00089 1.91479 A31 1.96144 -0.00142 -0.00631 -0.00749 -0.01378 1.94766 A32 1.88909 0.00048 0.00279 0.00215 0.00490 1.89399 A33 1.88871 0.00054 0.00407 0.00189 0.00593 1.89464 A34 1.91348 0.00028 0.00080 -0.00014 0.00067 1.91414 A35 1.91391 0.00028 0.00038 0.00029 0.00071 1.91462 A36 1.89591 -0.00012 -0.00156 0.00370 0.00206 1.89797 A37 2.05084 0.00036 0.00475 0.00474 0.00955 2.06038 A38 2.04886 0.00056 0.00461 0.00548 0.01014 2.05900 A39 2.04087 -0.00012 0.00324 -0.00155 0.00178 2.04264 A40 1.75917 -0.00058 -0.00524 -0.00431 -0.00976 1.74941 A41 1.75504 -0.00010 -0.00526 -0.00145 -0.00686 1.74818 A42 1.75626 -0.00031 -0.00503 -0.00506 -0.01023 1.74603 A43 1.96132 -0.00134 -0.00644 -0.00672 -0.01313 1.94819 A44 1.88879 0.00054 0.00270 0.00273 0.00541 1.89420 A45 1.88923 0.00037 0.00413 0.00039 0.00450 1.89374 A46 1.91355 0.00023 0.00087 -0.00036 0.00052 1.91407 A47 1.91389 0.00032 0.00039 0.00048 0.00089 1.91478 A48 1.89575 -0.00008 -0.00149 0.00385 0.00229 1.89804 A49 1.88906 0.00049 0.00280 0.00219 0.00497 1.89403 A50 1.96146 -0.00142 -0.00633 -0.00749 -0.01379 1.94766 A51 1.88870 0.00053 0.00406 0.00186 0.00590 1.89460 A52 1.91351 0.00028 0.00081 -0.00018 0.00063 1.91414 A53 1.89591 -0.00012 -0.00156 0.00371 0.00206 1.89797 A54 1.91390 0.00028 0.00038 0.00031 0.00072 1.91461 A55 1.95531 -0.00109 -0.00642 -0.00440 -0.01080 1.94451 A56 1.89191 0.00044 0.00325 0.00161 0.00484 1.89676 A57 1.89349 0.00020 0.00342 -0.00091 0.00248 1.89597 A58 1.91294 0.00023 0.00065 0.00056 0.00123 1.91417 A59 1.91323 0.00028 0.00070 -0.00008 0.00063 1.91386 A60 1.89590 -0.00003 -0.00145 0.00346 0.00196 1.89786 A61 3.13772 -0.00010 -0.00020 -0.00040 -0.00060 3.13712 A62 3.14551 0.00010 0.00020 0.00040 0.00060 3.14611 A63 3.14571 0.00008 0.00022 0.00028 0.00050 3.14620 A64 3.13747 -0.00008 -0.00022 -0.00028 -0.00050 3.13696 A65 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 A68 3.14047 -0.00001 -0.00002 -0.00005 -0.00007 3.14040 A69 3.14045 -0.00001 -0.00002 -0.00006 -0.00008 3.14037 A70 3.14244 0.00001 0.00000 0.00006 0.00006 3.14250 A71 3.14246 0.00001 0.00000 0.00006 0.00006 3.14252 D1 -0.77069 -0.00006 0.00144 -0.01808 -0.01664 -0.78732 D2 1.31938 0.00001 0.00090 -0.01727 -0.01639 1.30299 D3 -2.86077 0.00001 0.00172 -0.01422 -0.01248 -2.87326 D4 2.37091 -0.00006 0.00144 -0.01807 -0.01663 2.35428 D5 -1.82221 0.00001 0.00090 -0.01726 -0.01638 -1.83859 D6 0.28082 0.00001 0.00172 -0.01421 -0.01247 0.26835 D7 -2.34142 -0.00008 0.00132 -0.01837 -0.01705 -2.35847 D8 -0.25135 -0.00002 0.00078 -0.01756 -0.01681 -0.26815 D9 1.85168 -0.00002 0.00160 -0.01452 -0.01290 1.83878 D10 0.80016 -0.00008 0.00131 -0.01837 -0.01706 0.78310 D11 2.89022 -0.00002 0.00077 -0.01756 -0.01681 2.87342 D12 -1.28993 -0.00002 0.00159 -0.01452 -0.01290 -1.30283 D13 1.05250 -0.00006 0.00055 -0.00096 -0.00039 1.05211 D14 -1.05068 -0.00006 -0.00027 -0.00401 -0.00430 -1.05497 D15 -3.14071 0.00000 0.00004 -0.00022 -0.00018 -3.14089 D16 -3.14058 0.00000 0.00001 -0.00015 -0.00014 -3.14072 D17 1.03944 0.00000 -0.00081 -0.00320 -0.00405 1.03539 D18 -1.05060 0.00006 -0.00050 0.00058 0.00007 -1.05053 D19 -1.03757 0.00000 0.00083 0.00289 0.00377 -1.03380 D20 -3.14074 0.00000 0.00001 -0.00015 -0.00014 -3.14088 D21 1.05241 0.00006 0.00032 0.00363 0.00398 1.05639 D22 1.82318 -0.00001 -0.00089 0.01712 0.01625 1.83943 D23 -0.27997 -0.00001 -0.00171 0.01407 0.01234 -0.26763 D24 -2.36998 0.00005 -0.00140 0.01785 0.01646 -2.35353 D25 -1.31842 -0.00001 -0.00088 0.01711 0.01624 -1.30217 D26 2.86162 -0.00001 -0.00171 0.01406 0.01233 2.87395 D27 0.77161 0.00005 -0.00139 0.01784 0.01645 0.78806 D28 -2.88928 0.00002 -0.00076 0.01741 0.01667 -2.87261 D29 1.29076 0.00002 -0.00159 0.01436 0.01275 1.30351 D30 -0.79925 0.00008 -0.00127 0.01815 0.01687 -0.78238 D31 0.25234 0.00002 -0.00076 0.01741 0.01667 0.26901 D32 -1.85081 0.00002 -0.00158 0.01436 0.01276 -1.83805 D33 2.34236 0.00008 -0.00127 0.01815 0.01688 2.35924 D34 -3.13355 0.00002 -0.00076 0.00798 0.00722 -3.12633 D35 -1.01907 -0.00019 -0.00160 0.00444 0.00282 -1.01624 D36 1.03668 0.00012 0.00028 0.00896 0.00926 1.04594 D37 0.90797 -0.00029 -0.00479 0.00395 -0.00082 0.90715 D38 3.02246 -0.00050 -0.00563 0.00040 -0.00521 3.01724 D39 -1.20498 -0.00019 -0.00376 0.00493 0.00122 -1.20376 D40 -0.89362 0.00041 0.00330 0.01000 0.01328 -0.88035 D41 1.22086 0.00020 0.00247 0.00646 0.00889 1.22974 D42 -3.00657 0.00052 0.00434 0.01098 0.01532 -2.99126 D43 1.11850 0.00025 -0.00810 -0.02686 -0.03495 1.08355 D44 -3.04924 0.00006 -0.00924 -0.02969 -0.03895 -3.08818 D45 -0.93302 -0.00015 -0.00996 -0.03311 -0.04312 -0.97613 D46 -2.92953 0.00024 -0.00508 -0.02691 -0.03201 -2.96154 D47 -0.81408 0.00005 -0.00622 -0.02974 -0.03601 -0.85009 D48 1.30214 -0.00015 -0.00694 -0.03316 -0.04018 1.26196 D49 -1.13018 -0.00025 -0.01300 -0.03363 -0.04653 -1.17671 D50 0.98527 -0.00044 -0.01414 -0.03646 -0.05053 0.93474 D51 3.10149 -0.00064 -0.01486 -0.03988 -0.05470 3.04679 D52 3.05147 -0.00004 0.00949 0.01737 0.02687 3.07834 D53 -1.11605 -0.00026 0.00841 0.01389 0.02229 -1.09376 D54 0.93554 0.00015 0.01020 0.02047 0.03070 0.96624 D55 0.81663 0.00001 0.00634 0.01993 0.02633 0.84296 D56 2.93229 -0.00021 0.00526 0.01646 0.02175 2.95404 D57 -1.29931 0.00020 0.00705 0.02303 0.03017 -1.26914 D58 -0.98163 0.00033 0.01449 0.02367 0.03808 -0.94355 D59 1.13403 0.00011 0.01340 0.02020 0.03351 1.16753 D60 -3.09757 0.00052 0.01519 0.02677 0.04192 -3.05565 D61 3.05104 -0.00006 0.00902 0.02902 0.03806 3.08910 D62 -1.11668 -0.00025 0.00789 0.02617 0.03405 -1.08263 D63 0.93484 0.00014 0.00975 0.03243 0.04222 0.97707 D64 -0.98330 0.00043 0.01392 0.03579 0.04965 -0.93365 D65 1.13217 0.00024 0.01279 0.03294 0.04564 1.17781 D66 -3.09949 0.00064 0.01465 0.03920 0.05381 -3.04568 D67 0.81596 -0.00005 0.00597 0.02915 0.03516 0.85112 D68 2.93143 -0.00024 0.00483 0.02629 0.03115 2.96258 D69 -1.30023 0.00015 0.00670 0.03255 0.03932 -1.26091 D70 1.11431 0.00026 -0.00815 -0.01323 -0.02137 1.09294 D71 -3.05318 0.00004 -0.00922 -0.01672 -0.02595 -3.07913 D72 -0.93726 -0.00015 -0.00994 -0.01982 -0.02980 -0.96706 D73 -1.13582 -0.00011 -0.01314 -0.01953 -0.03257 -1.16839 D74 0.97988 -0.00033 -0.01421 -0.02302 -0.03716 0.94272 D75 3.09580 -0.00052 -0.01493 -0.02612 -0.04101 3.05479 D76 -2.93410 0.00021 -0.00500 -0.01579 -0.02082 -2.95492 D77 -0.81840 -0.00001 -0.00607 -0.01928 -0.02540 -0.84381 D78 1.29752 -0.00020 -0.00679 -0.02238 -0.02926 1.26826 D79 3.13704 -0.00002 0.00026 -0.00902 -0.00876 3.12828 D80 -1.03313 -0.00013 -0.00077 -0.01002 -0.01081 -1.04394 D81 1.02261 0.00019 0.00111 -0.00551 -0.00438 1.01822 D82 -0.90457 0.00029 0.00430 -0.00504 -0.00076 -0.90532 D83 1.20845 0.00018 0.00328 -0.00603 -0.00281 1.20564 D84 -3.01900 0.00050 0.00516 -0.00153 0.00362 -3.01538 D85 0.89705 -0.00041 -0.00380 -0.01107 -0.01484 0.88221 D86 3.01006 -0.00052 -0.00482 -0.01207 -0.01689 2.99317 D87 -1.21738 -0.00021 -0.00294 -0.00756 -0.01046 -1.22785 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.101874 0.001800 NO RMS Displacement 0.026164 0.001200 NO Predicted change in Energy=-2.343237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021428 1.340401 0.000002 2 6 0 -3.072077 1.336316 0.031540 3 8 0 -4.274819 1.335051 0.055419 4 6 0 1.029210 1.344461 -0.031599 5 8 0 2.231951 1.345711 -0.055572 6 6 0 -1.016597 -0.710057 -0.038445 7 8 0 -1.012920 -1.912699 -0.066542 8 6 0 -1.026309 3.390847 0.038507 9 8 0 -1.030058 4.593489 0.066661 10 15 0 -1.023329 1.340354 2.555511 11 6 0 -2.230049 2.546252 3.425120 12 1 0 -2.143639 2.481093 4.518704 13 1 0 -2.001374 3.569329 3.096651 14 1 0 -3.255800 2.298519 3.119772 15 6 0 -1.467863 -0.289998 3.455665 16 1 0 -0.720744 -1.050372 3.190012 17 1 0 -1.489139 -0.157596 4.546288 18 1 0 -2.453116 -0.624996 3.103854 19 6 0 0.605777 1.791968 3.454576 20 1 0 0.471128 1.821884 4.544843 21 1 0 1.366219 1.042351 3.196279 22 1 0 0.942268 2.774316 3.095913 23 15 0 -1.019303 1.340533 -2.555513 24 6 0 -0.573316 2.970604 -3.455450 25 1 0 -0.552946 2.838495 -4.546125 26 1 0 -1.319277 3.731855 -3.189066 27 1 0 0.412607 3.304246 -3.104220 28 6 0 -2.648519 0.890137 -3.454975 29 1 0 -3.408753 1.639779 -3.196152 30 1 0 -2.513838 0.860990 -4.545258 31 1 0 -2.985305 -0.092382 -3.097053 32 6 0 0.186644 0.133719 -3.424930 33 1 0 0.101861 0.200308 -4.518550 34 1 0 1.212381 0.379352 -3.117861 35 1 0 -0.044207 -0.889367 -3.098005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050896 0.000000 3 O 3.253867 1.202979 0.000000 4 C 2.050886 4.101782 5.304751 0.000000 5 O 3.253858 5.304752 6.507725 1.202980 0.000000 6 C 2.050824 2.901299 3.848023 2.899383 3.844417 7 O 3.253792 3.847836 4.604642 3.844556 4.598537 8 C 2.050813 2.899365 3.844399 2.901339 3.848076 9 O 3.253782 3.844510 4.598480 3.847911 4.604748 10 P 2.555509 3.250818 4.101545 3.302434 4.173084 11 C 3.827045 3.699912 4.123467 4.900610 5.784977 12 H 4.793663 4.723045 5.077032 5.662522 6.431087 13 H 3.939245 3.940515 4.405637 4.890851 5.727306 14 H 3.955170 3.239871 3.370004 5.403950 6.411401 15 C 3.846961 4.116191 4.699091 4.589972 5.356581 16 H 3.997796 4.604454 5.305409 4.379080 4.999343 17 H 4.809518 5.012027 5.491439 5.436479 6.106026 18 H 3.942894 3.697157 4.056271 5.082954 5.984606 19 C 3.845229 5.044939 5.965170 3.540194 3.894191 20 H 4.807820 5.758471 6.551026 4.634998 4.948844 21 H 4.000734 5.458980 6.463124 3.259454 3.378765 22 H 3.936607 5.251018 6.207582 3.439967 3.692702 23 P 2.555516 3.302535 4.173173 3.250626 4.101267 24 C 3.846884 4.590622 5.357458 4.115239 4.697763 25 H 4.809473 5.436688 6.106299 5.011617 5.490822 26 H 3.997239 4.379865 5.000658 4.602677 5.303177 27 H 3.943265 5.084168 5.986068 3.696209 4.054643 28 C 3.845391 3.540376 3.894312 5.044959 5.965105 29 H 4.000544 3.259362 3.378705 5.458675 6.462760 30 H 4.807964 4.635153 4.948941 5.758477 6.550935 31 H 3.937186 3.440465 3.693033 5.251463 6.207937 32 C 3.826967 4.900274 5.784520 3.700069 4.123685 33 H 4.793632 5.662837 6.431498 4.722478 5.076161 34 H 3.954060 5.402878 6.410337 3.238828 3.369123 35 H 3.940111 4.890369 5.726272 3.942722 4.408272 6 7 8 9 10 6 C 0.000000 7 O 1.202976 0.000000 8 C 4.101638 5.304603 0.000000 9 O 5.304604 6.507574 1.202977 0.000000 10 P 3.306484 4.178232 3.246512 4.096010 0.000000 11 C 4.906353 5.792698 3.692084 4.112226 1.914833 12 H 5.676379 6.450458 4.706192 5.052026 2.531898 13 H 5.395531 6.405893 3.214787 3.342633 2.493538 14 H 4.903049 5.737374 3.957020 4.420667 2.494073 15 C 3.548083 3.904622 5.041881 5.960324 1.914664 16 H 3.259798 3.381437 5.454336 6.457876 2.491931 17 H 4.642013 4.958363 5.755497 6.546038 2.534567 18 H 3.456135 3.712648 5.249679 6.203403 2.491500 19 C 4.592758 5.361251 4.109701 4.690676 1.914748 20 H 5.443398 6.116730 5.001103 5.476264 2.534308 21 H 4.383171 5.003861 4.605556 5.305397 2.491852 22 H 5.079587 5.982641 3.688243 4.046705 2.492359 23 P 3.246622 4.096161 3.306475 4.178233 5.111025 24 C 5.041794 5.960252 3.548175 3.904822 6.244348 25 H 5.755551 6.546150 4.641984 4.958370 7.273164 26 H 5.454228 6.457941 3.258733 3.380210 6.229528 27 H 5.249403 6.202913 3.457558 3.714554 6.160465 28 C 4.110531 4.691754 4.592334 5.360611 6.242586 29 H 4.606002 5.306088 4.382386 5.002854 6.233902 30 H 5.002127 5.477682 5.442777 6.115796 7.271336 31 H 3.689501 4.048192 5.079595 5.982430 6.152525 32 C 3.691615 4.111636 4.906682 5.793196 6.219780 33 H 4.706491 5.052516 5.676185 6.450228 7.253144 34 H 3.954485 4.417693 4.903417 5.738351 6.173255 35 H 3.215369 3.342960 5.396523 6.406928 6.155694 11 12 13 14 15 11 C 0.000000 12 H 1.098926 0.000000 13 H 1.098577 1.796310 0.000000 14 H 1.098533 1.796454 1.785799 0.000000 15 C 2.937035 3.043957 3.912535 3.163853 0.000000 16 H 3.907555 4.032530 4.794827 4.200776 1.098602 17 H 3.019397 2.718789 4.031601 3.344928 1.098836 18 H 3.195275 3.427152 4.218588 3.031748 1.098507 19 C 2.934573 3.027630 3.175588 3.909023 2.938464 20 H 3.012448 2.696710 3.356202 4.018458 3.066927 21 H 3.904770 4.017199 4.211440 4.790289 3.142365 22 H 3.197497 3.410738 3.049110 4.225012 3.915122 23 P 6.219939 7.253244 6.154588 6.174829 6.244525 24 C 7.089929 8.142031 6.732596 7.133089 7.693845 25 H 8.151002 9.210275 7.813071 8.146347 8.640207 26 H 6.781049 7.851987 6.324706 6.753222 7.768515 27 H 7.084523 8.082137 6.659457 7.294297 7.712772 28 C 7.088974 8.146509 7.107790 6.751269 7.109403 29 H 6.786184 7.863036 6.730769 6.352026 7.192897 30 H 8.151539 9.215053 8.123823 7.833881 8.150681 31 H 7.076125 8.082756 7.262108 6.666220 6.729026 32 C 7.654012 8.604749 7.689073 7.705186 7.089394 33 H 8.604834 9.587295 8.588666 8.603508 8.142023 34 H 7.704310 8.602169 7.689235 7.909229 7.130427 35 H 7.689769 8.589637 7.879355 7.690104 6.733248 16 17 18 19 20 16 H 0.000000 17 H 1.796375 0.000000 18 H 1.785912 1.796755 0.000000 19 C 3.147785 3.062892 3.914275 0.000000 20 H 3.392046 2.785855 4.076135 1.098958 0.000000 21 H 2.955493 3.378678 4.168442 1.098597 1.796520 22 H 4.171654 4.075713 4.804583 1.098578 1.796803 23 P 6.230299 7.273287 6.160159 6.242263 7.271048 24 C 7.768665 8.640149 7.712747 7.108299 8.149547 25 H 8.660211 9.618991 8.609796 8.151630 9.204777 26 H 7.995034 8.659814 7.737479 7.183799 8.164980 27 H 7.737218 8.609951 7.886158 6.733654 7.791597 28 C 7.185941 8.152430 6.734393 7.690620 8.636981 29 H 7.432725 8.176849 6.762583 7.769929 8.660811 30 H 8.167184 9.205636 7.792353 8.636902 9.615783 31 H 6.750791 7.788673 6.246451 7.705225 8.602902 32 C 6.781068 8.150670 7.083007 7.088939 8.151571 33 H 7.852568 9.210356 8.081465 8.146046 9.214715 34 H 6.750581 8.144059 7.290701 6.749844 7.832458 35 H 6.326356 7.813995 6.658512 7.109736 8.125859 21 22 23 24 25 21 H 0.000000 22 H 1.785920 0.000000 23 P 6.233999 6.151594 0.000000 24 C 7.192042 6.727249 1.914660 0.000000 25 H 8.176439 7.787202 2.534544 1.098835 0.000000 26 H 7.430878 6.747772 2.491946 1.098600 1.796375 27 H 6.761792 6.245239 2.491509 1.098510 1.796749 28 C 7.770487 7.704415 1.914741 2.938504 3.062373 29 H 8.001279 7.733605 2.491874 3.142934 3.378606 30 H 8.661359 8.601917 2.534301 3.066558 2.784892 31 H 7.734948 7.873793 2.492323 3.915102 4.075072 32 C 6.786561 7.075670 1.914835 2.937071 3.019914 33 H 7.862966 8.081575 2.531924 3.043121 2.718374 34 H 6.350717 6.664818 2.494097 3.165007 3.347193 35 H 6.733413 7.263630 2.493505 3.912429 4.031479 26 27 28 29 30 26 H 0.000000 27 H 1.785909 0.000000 28 C 3.148484 3.914261 0.000000 29 H 2.956813 4.169136 1.098594 0.000000 30 H 3.392359 4.075558 1.098956 1.796517 0.000000 31 H 4.172398 4.804471 1.098580 1.785919 1.796802 32 C 3.907686 3.194708 2.934488 3.904796 3.012750 33 H 4.032243 3.425102 3.028472 4.018112 2.697980 34 H 4.201623 3.032298 3.909104 4.790583 4.019222 35 H 4.794767 4.218425 3.174351 4.210271 3.355200 31 32 33 34 35 31 H 0.000000 32 C 3.196856 0.000000 33 H 3.411293 1.098922 0.000000 34 H 4.224160 1.098527 1.796452 0.000000 35 H 3.047170 1.098580 1.796296 1.785792 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000003 -0.000010 0.000074 2 6 0 -0.050050 -0.684325 1.932788 3 8 0 -0.084795 -1.086686 3.065951 4 6 0 0.050106 0.684324 -1.932620 5 8 0 0.084946 1.086699 -3.065776 6 6 0 0.058728 1.932387 0.684380 7 8 0 0.098729 3.065998 1.084975 8 6 0 -0.058793 -1.932411 -0.684180 9 8 0 -0.098852 -3.066046 -1.084707 10 15 0 -2.555299 0.030925 -0.011423 11 6 0 -3.447654 -1.499319 0.715654 12 1 0 -4.539715 -1.395442 0.650455 13 1 0 -3.127246 -2.390187 0.158370 14 1 0 -3.149167 -1.614175 1.766600 15 6 0 -3.443298 1.428336 0.950159 16 1 0 -3.163403 2.392088 0.503205 17 1 0 -4.535323 1.309943 0.920053 18 1 0 -3.097125 1.408696 1.992510 19 6 0 -3.444005 0.163668 -1.702233 20 1 0 -4.535688 0.103732 -1.591131 21 1 0 -3.171451 1.121853 -2.165387 22 1 0 -3.092028 -0.653009 -2.347233 23 15 0 2.555300 -0.030950 0.011333 24 6 0 3.443099 -1.427605 -0.951524 25 1 0 4.535164 -1.309793 -0.920663 26 1 0 3.162474 -2.391785 -0.505959 27 1 0 3.097525 -1.406471 -1.994048 28 6 0 3.444390 -0.164882 1.701840 29 1 0 3.171311 -1.123014 2.164787 30 1 0 4.536081 -0.105658 1.590449 31 1 0 3.093153 0.651848 2.347179 32 6 0 3.447464 1.499900 -0.714709 33 1 0 4.539562 1.395222 -0.651523 34 1 0 3.147278 1.616751 -1.764945 35 1 0 3.128581 2.390027 -0.155365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312565 0.2419600 0.2419278 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1230.8765472372 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574699511 A.U. after 14 cycles Convg = 0.8242D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000619 -0.000004073 0.000000568 2 6 0.000652533 -0.000058814 -0.000034715 3 8 -0.000678573 0.000001602 0.000004375 4 6 -0.000651798 0.000060935 0.000033631 5 8 0.000678529 -0.000002472 -0.000004121 6 6 -0.000007904 0.000680228 0.000285402 7 8 0.000028559 -0.000712503 -0.000018704 8 6 0.000007229 -0.000680237 -0.000286499 9 8 -0.000028571 0.000713034 0.000019155 10 15 0.000349201 0.000057587 -0.001036391 11 6 -0.000231769 0.000121218 -0.000271957 12 1 -0.000145473 -0.000003897 -0.000123774 13 1 0.000016172 -0.000125763 0.000130340 14 1 0.000107450 -0.000030077 0.000074259 15 6 0.000035831 -0.000123996 -0.000117523 16 1 -0.000144058 0.000123230 0.000032496 17 1 0.000089570 0.000008380 0.000006963 18 1 -0.000001552 0.000031545 0.000133190 19 6 0.000201892 -0.000050213 -0.000140486 20 1 0.000050746 -0.000128811 -0.000122472 21 1 -0.000091806 0.000155250 0.000067422 22 1 -0.000131741 -0.000048294 0.000178398 23 15 -0.000342871 -0.000056998 0.001039379 24 6 -0.000032961 0.000124465 0.000117660 25 1 -0.000087729 -0.000008082 -0.000008150 26 1 0.000140757 -0.000123811 -0.000033656 27 1 0.000000267 -0.000033100 -0.000130704 28 6 -0.000203230 0.000049776 0.000141128 29 1 0.000091278 -0.000152422 -0.000068269 30 1 -0.000049296 0.000126854 0.000122109 31 1 0.000130022 0.000050363 -0.000178507 32 6 0.000227983 -0.000124154 0.000272130 33 1 0.000140844 0.000002538 0.000120501 34 1 -0.000106029 0.000035229 -0.000075761 35 1 -0.000012884 0.000125486 -0.000127420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039379 RMS 0.000263721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001190221 RMS 0.000186433 Search for a local minimum. Step number 6 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.07D+00 RLast= 2.41D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00187 0.00230 0.00234 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00249 0.02312 0.02326 Eigenvalues --- 0.02404 0.02467 0.05146 0.05505 0.05505 Eigenvalues --- 0.05507 0.05512 0.05521 0.05543 0.05870 Eigenvalues --- 0.05877 0.05889 0.05892 0.05892 0.06346 Eigenvalues --- 0.06421 0.06421 0.08435 0.10131 0.12543 Eigenvalues --- 0.13181 0.13249 0.13433 0.13525 0.14134 Eigenvalues --- 0.15471 0.15471 0.15471 0.15559 0.15884 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16181 0.16617 0.17832 0.20725 0.21217 Eigenvalues --- 0.21296 0.21296 0.21296 0.21297 0.21317 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25036 0.25348 0.37189 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37306 0.37933 Eigenvalues --- 0.61931 0.61931 0.61932 1.122991000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.08607243D-04. Quartic linear search produced a step of 0.27372. Iteration 1 RMS(Cart)= 0.01894525 RMS(Int)= 0.00030771 Iteration 2 RMS(Cart)= 0.00031752 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87563 0.00003 0.00047 -0.00024 0.00023 3.87586 R2 3.87561 0.00003 0.00048 -0.00023 0.00024 3.87585 R3 3.87550 0.00003 0.00042 -0.00021 0.00022 3.87571 R4 3.87548 0.00003 0.00042 -0.00020 0.00022 3.87570 R5 4.82921 -0.00119 -0.00120 -0.00905 -0.01026 4.81896 R6 4.82923 -0.00119 -0.00120 -0.00906 -0.01027 4.81896 R7 2.27330 0.00068 -0.00005 0.00034 0.00029 2.27359 R8 2.27330 0.00068 -0.00005 0.00034 0.00029 2.27359 R9 2.27329 0.00071 -0.00006 0.00041 0.00035 2.27365 R10 2.27330 0.00071 -0.00006 0.00041 0.00035 2.27365 R11 3.61851 0.00003 0.00043 0.00023 0.00067 3.61918 R12 3.61819 0.00002 0.00014 0.00027 0.00041 3.61860 R13 3.61835 0.00000 0.00021 0.00015 0.00036 3.61871 R14 2.07667 -0.00013 -0.00026 -0.00021 -0.00047 2.07620 R15 2.07601 -0.00015 -0.00037 -0.00022 -0.00059 2.07542 R16 2.07593 -0.00012 -0.00039 -0.00012 -0.00051 2.07541 R17 2.07606 -0.00019 -0.00038 -0.00036 -0.00074 2.07532 R18 2.07650 0.00000 -0.00035 0.00027 -0.00008 2.07642 R19 2.07588 -0.00004 -0.00032 0.00012 -0.00020 2.07567 R20 2.07673 -0.00013 -0.00025 -0.00022 -0.00047 2.07626 R21 2.07605 -0.00017 -0.00035 -0.00030 -0.00065 2.07540 R22 2.07601 -0.00016 -0.00028 -0.00028 -0.00056 2.07546 R23 3.61818 0.00001 0.00014 0.00026 0.00040 3.61859 R24 3.61834 0.00000 0.00022 0.00016 0.00038 3.61871 R25 3.61851 0.00003 0.00044 0.00022 0.00066 3.61917 R26 2.07650 0.00000 -0.00035 0.00028 -0.00008 2.07642 R27 2.07605 -0.00019 -0.00038 -0.00035 -0.00073 2.07532 R28 2.07588 -0.00004 -0.00032 0.00012 -0.00021 2.07568 R29 2.07604 -0.00017 -0.00035 -0.00029 -0.00064 2.07540 R30 2.07673 -0.00013 -0.00025 -0.00021 -0.00047 2.07626 R31 2.07601 -0.00016 -0.00028 -0.00028 -0.00056 2.07545 R32 2.07666 -0.00013 -0.00026 -0.00019 -0.00046 2.07621 R33 2.07592 -0.00012 -0.00039 -0.00011 -0.00050 2.07541 R34 2.07601 -0.00015 -0.00037 -0.00022 -0.00059 2.07542 A1 1.57145 -0.00001 0.00011 -0.00010 0.00001 1.57146 A2 1.57012 0.00001 -0.00011 0.00010 -0.00001 1.57010 A3 1.55467 0.00006 0.00020 0.00013 0.00032 1.55500 A4 1.58701 -0.00006 -0.00020 -0.00014 -0.00034 1.58667 A5 1.57013 0.00001 -0.00011 0.00011 0.00000 1.57013 A6 1.57149 -0.00001 0.00011 -0.00010 0.00001 1.57149 A7 1.58695 -0.00006 -0.00019 -0.00013 -0.00032 1.58663 A8 1.55456 0.00006 0.00020 0.00014 0.00034 1.55489 A9 1.58953 -0.00048 0.00002 -0.00228 -0.00226 1.58726 A10 1.55210 0.00048 -0.00002 0.00229 0.00227 1.55437 A11 1.55204 0.00048 -0.00002 0.00228 0.00227 1.55430 A12 1.58952 -0.00049 0.00002 -0.00229 -0.00227 1.58725 A13 2.04272 -0.00017 0.00049 -0.00172 -0.00121 2.04151 A14 2.06046 0.00005 0.00262 -0.00148 0.00114 2.06159 A15 2.05885 0.00006 0.00277 0.00099 0.00377 2.06263 A16 1.74815 0.00002 -0.00188 -0.00098 -0.00288 1.74527 A17 1.74610 0.00014 -0.00281 0.00377 0.00095 1.74704 A18 1.74937 -0.00009 -0.00267 -0.00001 -0.00272 1.74665 A19 1.94447 0.00010 -0.00296 0.00155 -0.00141 1.94307 A20 1.89602 0.00002 0.00067 0.00028 0.00095 1.89697 A21 1.89673 -0.00004 0.00133 -0.00085 0.00048 1.89720 A22 1.91388 -0.00005 0.00017 -0.00027 -0.00010 1.91378 A23 1.91416 -0.00008 0.00034 -0.00124 -0.00090 1.91327 A24 1.89787 0.00005 0.00054 0.00051 0.00105 1.89891 A25 1.89418 0.00002 0.00147 -0.00029 0.00118 1.89536 A26 1.94821 -0.00006 -0.00360 0.00054 -0.00305 1.94516 A27 1.89372 0.00009 0.00123 0.00051 0.00174 1.89546 A28 1.91406 -0.00001 0.00015 -0.00037 -0.00022 1.91385 A29 1.89804 -0.00001 0.00063 0.00001 0.00062 1.89867 A30 1.91479 -0.00003 0.00024 -0.00040 -0.00016 1.91463 A31 1.94766 -0.00003 -0.00377 0.00072 -0.00305 1.94462 A32 1.89399 0.00006 0.00134 0.00006 0.00139 1.89538 A33 1.89464 0.00003 0.00162 0.00008 0.00169 1.89633 A34 1.91414 -0.00006 0.00018 -0.00106 -0.00087 1.91327 A35 1.91462 -0.00002 0.00019 -0.00029 -0.00009 1.91453 A36 1.89797 0.00002 0.00056 0.00050 0.00105 1.89902 A37 2.06038 0.00005 0.00261 -0.00148 0.00114 2.06152 A38 2.05900 0.00005 0.00278 0.00098 0.00376 2.06276 A39 2.04264 -0.00016 0.00049 -0.00168 -0.00118 2.04146 A40 1.74941 -0.00009 -0.00267 -0.00004 -0.00274 1.74667 A41 1.74818 0.00002 -0.00188 -0.00099 -0.00289 1.74529 A42 1.74603 0.00014 -0.00280 0.00377 0.00096 1.74699 A43 1.94819 -0.00006 -0.00360 0.00056 -0.00304 1.94515 A44 1.89420 0.00002 0.00148 -0.00031 0.00117 1.89538 A45 1.89374 0.00008 0.00123 0.00048 0.00171 1.89544 A46 1.91407 -0.00001 0.00014 -0.00036 -0.00022 1.91385 A47 1.91478 -0.00003 0.00024 -0.00040 -0.00015 1.91463 A48 1.89804 -0.00001 0.00063 0.00002 0.00064 1.89868 A49 1.89403 0.00006 0.00136 0.00005 0.00140 1.89543 A50 1.94766 -0.00003 -0.00378 0.00071 -0.00306 1.94460 A51 1.89460 0.00004 0.00162 0.00010 0.00171 1.89631 A52 1.91414 -0.00006 0.00017 -0.00105 -0.00088 1.91327 A53 1.89797 0.00002 0.00056 0.00050 0.00105 1.89903 A54 1.91461 -0.00002 0.00020 -0.00029 -0.00009 1.91452 A55 1.94451 0.00010 -0.00296 0.00152 -0.00143 1.94308 A56 1.89676 -0.00005 0.00133 -0.00087 0.00045 1.89721 A57 1.89597 0.00002 0.00068 0.00030 0.00098 1.89695 A58 1.91417 -0.00008 0.00034 -0.00123 -0.00089 1.91328 A59 1.91386 -0.00005 0.00017 -0.00025 -0.00008 1.91377 A60 1.89786 0.00005 0.00054 0.00053 0.00106 1.89892 A61 3.13712 0.00002 -0.00016 0.00014 -0.00003 3.13709 A62 3.14611 -0.00002 0.00016 -0.00014 0.00002 3.14613 A63 3.14620 0.00002 0.00014 0.00006 0.00020 3.14640 A64 3.13696 -0.00002 -0.00014 -0.00006 -0.00020 3.13676 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 A68 3.14040 -0.00004 -0.00002 -0.00018 -0.00020 3.14020 A69 3.14037 -0.00004 -0.00002 -0.00018 -0.00021 3.14017 A70 3.14250 0.00001 0.00002 0.00006 0.00007 3.14257 A71 3.14252 0.00001 0.00002 0.00006 0.00007 3.14260 D1 -0.78732 0.00006 -0.00455 0.00257 -0.00198 -0.78931 D2 1.30299 -0.00002 -0.00449 -0.00173 -0.00622 1.29678 D3 -2.87326 -0.00005 -0.00342 -0.00220 -0.00561 -2.87887 D4 2.35428 0.00006 -0.00455 0.00256 -0.00199 2.35229 D5 -1.83859 -0.00002 -0.00448 -0.00173 -0.00622 -1.84481 D6 0.26835 -0.00005 -0.00341 -0.00221 -0.00562 0.26273 D7 -2.35847 0.00006 -0.00467 0.00263 -0.00203 -2.36050 D8 -0.26815 -0.00001 -0.00460 -0.00166 -0.00627 -0.27442 D9 1.83878 -0.00005 -0.00353 -0.00213 -0.00566 1.83312 D10 0.78310 0.00006 -0.00467 0.00263 -0.00204 0.78106 D11 2.87342 -0.00001 -0.00460 -0.00167 -0.00627 2.86714 D12 -1.30283 -0.00005 -0.00353 -0.00214 -0.00567 -1.30850 D13 1.05211 0.00007 -0.00011 0.00440 0.00430 1.05641 D14 -1.05497 0.00011 -0.00118 0.00493 0.00374 -1.05123 D15 -3.14089 0.00000 -0.00005 0.00014 0.00009 -3.14080 D16 -3.14072 0.00000 -0.00004 0.00010 0.00006 -3.14066 D17 1.03539 0.00003 -0.00111 0.00063 -0.00049 1.03489 D18 -1.05053 -0.00007 0.00002 -0.00416 -0.00415 -1.05468 D19 -1.03380 -0.00003 0.00103 -0.00037 0.00068 -1.03312 D20 -3.14088 0.00000 -0.00004 0.00016 0.00012 -3.14076 D21 1.05639 -0.00011 0.00109 -0.00463 -0.00353 1.05285 D22 1.83943 0.00002 0.00445 0.00184 0.00629 1.84572 D23 -0.26763 0.00005 0.00338 0.00235 0.00572 -0.26191 D24 -2.35353 -0.00006 0.00450 -0.00243 0.00207 -2.35145 D25 -1.30217 0.00002 0.00445 0.00184 0.00629 -1.29588 D26 2.87395 0.00005 0.00338 0.00236 0.00573 2.87968 D27 0.78806 -0.00006 0.00450 -0.00243 0.00208 0.79013 D28 -2.87261 0.00001 0.00456 0.00177 0.00634 -2.86627 D29 1.30351 0.00005 0.00349 0.00229 0.00577 1.30929 D30 -0.78238 -0.00006 0.00462 -0.00250 0.00212 -0.78026 D31 0.26901 0.00001 0.00456 0.00178 0.00635 0.27536 D32 -1.83805 0.00005 0.00349 0.00229 0.00578 -1.83227 D33 2.35924 -0.00006 0.00462 -0.00249 0.00213 2.36137 D34 -3.12633 -0.00009 0.00198 -0.01855 -0.01657 3.14028 D35 -1.01624 -0.00008 0.00077 -0.01772 -0.01695 -1.03319 D36 1.04594 -0.00003 0.00253 -0.01742 -0.01489 1.03106 D37 0.90715 -0.00007 -0.00022 -0.01474 -0.01497 0.89218 D38 3.01724 -0.00006 -0.00143 -0.01392 -0.01535 3.00190 D39 -1.20376 0.00000 0.00033 -0.01362 -0.01328 -1.21704 D40 -0.88035 -0.00001 0.00363 -0.01535 -0.01172 -0.89207 D41 1.22974 0.00000 0.00243 -0.01453 -0.01210 1.21765 D42 -2.99126 0.00005 0.00419 -0.01423 -0.01003 -3.00129 D43 1.08355 0.00004 -0.00957 -0.02066 -0.03022 1.05333 D44 -3.08818 0.00001 -0.01066 -0.02097 -0.03163 -3.11981 D45 -0.97613 -0.00001 -0.01180 -0.02079 -0.03260 -1.00873 D46 -2.96154 -0.00012 -0.00876 -0.02466 -0.03343 -2.99496 D47 -0.85009 -0.00016 -0.00986 -0.02497 -0.03484 -0.88492 D48 1.26196 -0.00017 -0.01100 -0.02479 -0.03580 1.22616 D49 -1.17671 0.00001 -0.01274 -0.02096 -0.03368 -1.21039 D50 0.93474 -0.00002 -0.01383 -0.02127 -0.03509 0.89965 D51 3.04679 -0.00004 -0.01497 -0.02109 -0.03605 3.01073 D52 3.07834 0.00005 0.00735 0.03257 0.03993 3.11827 D53 -1.09376 -0.00001 0.00610 0.03175 0.03786 -1.05591 D54 0.96624 0.00007 0.00840 0.03242 0.04084 1.00708 D55 0.84296 0.00012 0.00721 0.03110 0.03831 0.88127 D56 2.95404 0.00005 0.00595 0.03028 0.03623 2.99027 D57 -1.26914 0.00013 0.00826 0.03095 0.03922 -1.22993 D58 -0.94355 0.00008 0.01042 0.03128 0.04169 -0.90186 D59 1.16753 0.00002 0.00917 0.03046 0.03961 1.20715 D60 -3.05565 0.00010 0.01147 0.03113 0.04260 -3.01305 D61 3.08910 -0.00001 0.01042 0.02041 0.03083 3.11993 D62 -1.08263 -0.00004 0.00932 0.02010 0.02942 -1.05321 D63 0.97707 0.00001 0.01156 0.02023 0.03179 1.00886 D64 -0.93365 0.00002 0.01359 0.02067 0.03425 -0.89940 D65 1.17781 -0.00001 0.01249 0.02037 0.03285 1.21066 D66 -3.04568 0.00004 0.01473 0.02050 0.03522 -3.01046 D67 0.85112 0.00015 0.00962 0.02437 0.03400 0.88512 D68 2.96258 0.00012 0.00853 0.02406 0.03259 2.99517 D69 -1.26091 0.00017 0.01076 0.02419 0.03497 -1.22594 D70 1.09294 0.00001 -0.00585 -0.03120 -0.03705 1.05590 D71 -3.07913 -0.00005 -0.00710 -0.03203 -0.03914 -3.11827 D72 -0.96706 -0.00007 -0.00816 -0.03188 -0.04004 -1.00711 D73 -1.16839 -0.00002 -0.00892 -0.02988 -0.03878 -1.20717 D74 0.94272 -0.00008 -0.01017 -0.03071 -0.04087 0.90185 D75 3.05479 -0.00010 -0.01123 -0.03056 -0.04178 3.01301 D76 -2.95492 -0.00005 -0.00570 -0.02968 -0.03538 -2.99030 D77 -0.84381 -0.00011 -0.00695 -0.03052 -0.03748 -0.88128 D78 1.26826 -0.00013 -0.00801 -0.03036 -0.03838 1.22988 D79 3.12828 0.00009 -0.00240 0.01737 0.01498 -3.13993 D80 -1.04394 0.00002 -0.00296 0.01623 0.01326 -1.03068 D81 1.01822 0.00008 -0.00120 0.01654 0.01534 1.03356 D82 -0.90532 0.00007 -0.00021 0.01359 0.01339 -0.89194 D83 1.20564 0.00000 -0.00077 0.01245 0.01168 1.21732 D84 -3.01538 0.00005 0.00099 0.01276 0.01375 -3.00163 D85 0.88221 0.00001 -0.00406 0.01418 0.01012 0.89232 D86 2.99317 -0.00006 -0.00462 0.01303 0.00840 3.00157 D87 -1.22785 -0.00001 -0.00286 0.01334 0.01048 -1.21737 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.080675 0.001800 NO RMS Displacement 0.018943 0.001200 NO Predicted change in Energy=-6.068018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021398 1.340381 0.000006 2 6 0 -3.072135 1.330054 0.032404 3 8 0 -4.275009 1.325321 0.056820 4 6 0 1.029332 1.350695 -0.032462 5 8 0 2.232206 1.355419 -0.056971 6 6 0 -1.010227 -0.710274 -0.032235 7 8 0 -1.002768 -1.913161 -0.056931 8 6 0 -1.032633 3.391027 0.032301 9 8 0 -1.040175 4.593913 0.057060 10 15 0 -1.021409 1.342285 2.550087 11 6 0 -2.229747 2.548522 3.417755 12 1 0 -2.154264 2.472120 4.511172 13 1 0 -1.991658 3.573051 3.101781 14 1 0 -3.253858 2.309473 3.101163 15 6 0 -1.470208 -0.285162 3.453836 16 1 0 -0.744705 -1.057492 3.165359 17 1 0 -1.457791 -0.155478 4.544878 18 1 0 -2.471005 -0.601321 3.129906 19 6 0 0.606394 1.789571 3.454072 20 1 0 0.475458 1.779192 4.544903 21 1 0 1.377266 1.061429 3.168197 22 1 0 0.925469 2.788972 3.129083 23 15 0 -1.021202 1.338577 -2.550076 24 6 0 -0.570849 2.965707 -3.453611 25 1 0 -0.583396 2.836171 -4.544671 26 1 0 -1.295594 3.738711 -3.165033 27 1 0 0.430262 3.280838 -3.129648 28 6 0 -2.649193 0.892693 -3.454417 29 1 0 -3.419557 1.621420 -3.168662 30 1 0 -2.518014 0.903045 -4.545218 31 1 0 -2.969122 -0.106480 -3.129572 32 6 0 0.186223 0.131344 -3.417626 33 1 0 0.111176 0.208062 -4.511053 34 1 0 1.210466 0.369284 -3.100632 35 1 0 -0.053015 -0.893016 -3.101963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.051018 0.000000 3 O 3.254142 1.203132 0.000000 4 C 2.051013 4.102031 5.305153 0.000000 5 O 3.254138 5.305154 6.508280 1.203133 0.000000 6 C 2.050940 2.901479 3.848426 2.899551 3.844616 7 O 3.254094 3.848207 4.605244 3.844839 4.598768 8 C 2.050931 2.899513 3.844573 2.901525 3.848486 9 O 3.254086 3.844769 4.598678 3.848290 4.605359 10 P 2.550082 3.247207 4.099095 3.297752 4.169285 11 C 3.821088 3.695251 4.120098 4.894934 5.779813 12 H 4.786944 4.712342 5.064974 5.660166 6.430869 13 H 3.942997 3.952156 4.420155 4.887609 5.721594 14 H 3.942105 3.226386 3.358471 5.393012 6.401635 15 C 3.843535 4.108684 4.690446 4.591078 5.359584 16 H 3.980680 4.575228 5.272937 4.378656 5.006751 17 H 4.804570 5.017503 5.502014 5.422765 6.088999 18 H 3.958262 3.699471 4.050956 5.105222 6.008761 19 C 3.844743 5.044853 5.965312 3.539408 3.893479 20 H 4.805124 5.757585 6.551017 4.630621 4.943985 21 H 3.983571 5.450002 6.457439 3.232483 3.349487 22 H 3.959776 5.262955 6.214986 3.474880 3.730091 23 P 2.550083 3.297818 4.169334 3.247033 4.098844 24 C 3.843455 4.591742 5.360484 4.107689 4.689063 25 H 4.804510 5.423267 6.089695 5.016727 5.500880 26 H 3.980533 4.379649 5.008163 4.573937 5.271196 27 H 3.958209 5.105968 6.009759 3.698229 4.049146 28 C 3.844890 3.539503 3.893486 5.044908 5.965301 29 H 3.983793 3.233020 3.350106 5.449923 6.457229 30 H 4.805225 4.630768 4.944098 5.757519 6.550847 31 H 3.959961 3.474526 3.729408 5.263372 6.215451 32 C 3.821038 4.894538 5.779269 3.695536 4.120486 33 H 4.786912 5.659976 6.430579 4.712367 5.064982 34 H 3.941853 5.392556 6.401090 3.226398 3.358613 35 H 3.943100 4.886857 5.720504 3.953170 4.421500 6 7 8 9 10 6 C 0.000000 7 O 1.203163 0.000000 8 C 4.101870 5.305022 0.000000 9 O 5.305024 6.508180 1.203165 0.000000 10 P 3.298713 4.170709 3.246031 4.097392 0.000000 11 C 4.899940 5.786668 3.688386 4.110106 1.915186 12 H 5.663832 6.436163 4.707731 5.057896 2.530956 13 H 5.397419 6.407330 3.220958 3.349299 2.494407 14 H 4.896012 5.733376 3.939735 4.402910 2.494588 15 C 3.541891 3.897995 5.041104 5.960569 1.914879 16 H 3.227331 3.343937 5.448695 6.456563 2.492800 17 H 4.632286 4.947034 5.755155 6.547643 2.532373 18 H 3.484949 3.746007 5.253847 6.203234 2.493014 19 C 4.584433 5.350399 4.118202 4.702681 1.914940 20 H 5.418015 6.082392 5.023537 5.510039 2.531954 21 H 4.368274 4.991412 4.590042 5.291657 2.492906 22 H 5.097605 5.998236 3.713044 4.069262 2.493687 23 P 3.246142 4.097550 3.298690 4.170699 5.100165 24 C 5.041003 5.960482 3.541994 3.898222 6.235615 25 H 5.755131 6.547659 4.632315 4.947144 7.263548 26 H 5.448792 6.456756 3.226914 3.343426 6.203276 27 H 5.253376 6.202644 3.485703 3.747193 6.174522 28 C 4.119108 4.703876 4.583900 5.349621 6.237458 29 H 4.591170 5.293109 4.367502 4.990236 6.207505 30 H 5.024265 5.511053 5.417572 6.081734 7.264717 31 H 3.714207 4.070844 5.097056 5.997429 6.176652 32 C 3.687911 4.109498 4.900320 5.787229 6.207926 33 H 4.707515 5.057634 5.664065 6.436533 7.240781 34 H 3.938526 4.401372 4.896702 5.734448 6.152936 35 H 3.220696 3.348873 5.397803 6.407831 6.154675 11 12 13 14 15 11 C 0.000000 12 H 1.098679 0.000000 13 H 1.098264 1.795793 0.000000 14 H 1.098262 1.795463 1.785995 0.000000 15 C 2.933933 3.031253 3.909176 3.168267 0.000000 16 H 3.907991 4.031901 4.795921 4.199575 1.098211 17 H 3.029512 2.718544 4.033543 3.374338 1.098793 18 H 3.172156 3.384414 4.201898 3.014367 1.098400 19 C 2.936157 3.033902 3.170927 3.911060 2.935437 20 H 3.029928 2.719692 3.374491 4.034028 3.039342 21 H 3.909509 4.033030 4.202654 4.796813 3.162752 22 H 3.177504 3.390474 3.020787 4.206836 3.910885 23 P 6.208023 7.240854 6.154523 6.153365 6.235792 24 C 7.081077 8.135637 6.735038 7.112963 7.686990 25 H 8.135934 9.198285 7.809892 8.115882 8.631643 26 H 6.754427 7.827240 6.307528 6.718834 7.747997 27 H 7.104957 8.106536 6.691919 7.303375 7.724661 28 C 7.081275 8.135733 7.113396 6.734130 7.106427 29 H 6.756926 7.829719 6.720581 6.309641 7.161878 30 H 8.136316 9.198506 8.116808 7.809395 8.154422 31 H 7.103745 8.105191 7.302338 6.688793 6.754253 32 C 7.642126 8.592028 7.687079 7.685897 7.080553 33 H 8.592070 9.573856 8.584888 8.584009 8.135324 34 H 7.685929 8.583873 7.680341 7.883957 7.111635 35 H 7.686941 8.584824 7.886097 7.679850 6.734717 16 17 18 19 20 16 H 0.000000 17 H 1.795883 0.000000 18 H 1.785905 1.796532 0.000000 19 C 3.164584 3.038739 3.910477 0.000000 20 H 3.382117 2.735032 4.043600 1.098710 0.000000 21 H 2.998766 3.378411 4.192301 1.098253 1.795483 22 H 4.193576 4.044031 4.798970 1.098284 1.796304 23 P 6.203531 7.263690 6.174733 6.237168 7.264493 24 C 7.747717 8.631587 7.725087 7.105300 8.153453 25 H 8.638934 9.609080 8.618500 8.154192 9.211879 26 H 7.961212 8.639083 7.735872 7.157461 8.149813 27 H 7.734905 8.618083 7.916471 6.752796 7.820211 28 C 7.159032 8.155172 6.754046 7.689633 8.633565 29 H 7.379107 8.155035 6.746280 7.752236 8.642634 30 H 8.151155 9.212730 7.821308 8.633452 9.610349 31 H 6.743783 7.822001 6.298734 7.728110 8.620815 32 C 6.753936 8.135510 7.104071 7.081419 8.136395 33 H 7.826970 9.198027 8.105986 8.135701 9.198450 34 H 6.717218 8.114727 7.301705 6.733963 7.809115 35 H 6.307520 7.809708 6.690885 7.114259 8.117545 21 22 23 24 25 21 H 0.000000 22 H 1.786072 0.000000 23 P 6.207101 6.176247 0.000000 24 C 7.160291 6.752931 1.914874 0.000000 25 H 8.153663 7.820831 2.532364 1.098794 0.000000 26 H 7.377114 6.741738 2.492810 1.098211 1.795885 27 H 6.744289 6.297529 2.492996 1.098401 1.796530 28 C 7.752410 7.727649 1.914941 2.935456 3.038631 29 H 7.967363 7.739769 2.492941 3.162821 3.378288 30 H 8.642630 8.620278 2.531941 3.039347 2.734908 31 H 7.740606 7.919737 2.493671 3.910888 4.043932 32 C 6.756975 7.104145 1.915184 2.933950 3.029625 33 H 7.829565 8.105298 2.530963 3.031163 2.718551 34 H 6.309128 6.689205 2.494591 3.168452 3.374718 35 H 6.721641 7.303451 2.494388 3.909162 4.033552 26 27 28 29 30 26 H 0.000000 27 H 1.785911 0.000000 28 C 3.164773 3.910468 0.000000 29 H 2.999025 4.192409 1.098253 0.000000 30 H 3.382340 4.043522 1.098709 1.795481 0.000000 31 H 4.193738 4.798931 1.098283 1.786073 1.796300 32 C 3.908027 3.172034 2.936084 3.909470 3.029832 33 H 4.031904 3.384088 3.033948 4.033072 2.719707 34 H 4.199705 3.014416 3.911022 4.796831 4.034017 35 H 4.795922 4.201830 3.170666 4.202433 3.374172 31 32 33 34 35 31 H 0.000000 32 C 3.177379 0.000000 33 H 3.390526 1.098681 0.000000 34 H 4.206679 1.098260 1.795472 0.000000 35 H 3.020444 1.098267 1.795791 1.785998 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 0.000036 -0.000051 2 6 0 -0.050591 1.752215 -1.064940 3 8 0 -0.085687 2.780583 -1.688441 4 6 0 0.050652 -1.752143 1.064824 5 8 0 0.085842 -2.780514 1.688316 6 6 0 0.051392 -1.064874 -1.752100 7 8 0 0.087332 -1.690242 -2.779342 8 6 0 -0.051456 1.064996 1.751956 9 8 0 -0.087460 1.690433 2.779155 10 15 0 -2.549892 -0.030672 -0.007034 11 6 0 -3.439474 1.615339 0.401901 12 1 0 -4.531417 1.497710 0.371580 13 1 0 -3.130925 1.942633 1.403830 14 1 0 -3.129818 2.374077 -0.329270 15 6 0 -3.442442 -0.495049 -1.636289 16 1 0 -3.140341 -1.510984 -1.923828 17 1 0 -4.534489 -0.452490 -1.522408 18 1 0 -3.124525 0.204096 -2.421532 19 6 0 -3.443443 -1.206990 1.211505 20 1 0 -4.535254 -1.113654 1.131506 21 1 0 -3.143950 -2.239099 0.985198 22 1 0 -3.124925 -0.961943 2.233623 23 15 0 2.549885 0.030637 0.007113 24 6 0 3.442238 0.493516 1.636896 25 1 0 4.534299 0.451144 1.523075 26 1 0 3.140037 1.509147 1.925401 27 1 0 3.124300 -0.206428 2.421419 28 6 0 3.443777 1.207844 -1.210320 29 1 0 3.144403 2.239819 -0.983249 30 1 0 4.535561 1.114284 -1.130219 31 1 0 3.125392 0.963647 -2.232682 32 6 0 3.439350 -1.615106 -0.403146 33 1 0 4.531304 -1.497688 -0.372331 34 1 0 3.129304 -2.374532 0.327140 35 1 0 3.131100 -1.941323 -1.405521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312979 0.2424109 0.2423343 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.3698708356 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10143. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574741764 A.U. after 14 cycles Convg = 0.5571D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10143. 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 -0.000000424 -0.000000695 -0.000000189 2 6 0.000332952 0.000057513 0.000107406 3 8 -0.000303103 0.000003891 -0.000011586 4 6 -0.000332955 -0.000056976 -0.000108186 5 8 0.000303042 -0.000004286 0.000011874 6 6 -0.000084713 0.000187793 0.000049508 7 8 0.000014204 -0.000247625 0.000005239 8 6 0.000084254 -0.000185643 -0.000049524 9 8 -0.000014385 0.000246444 -0.000005243 10 15 0.000017871 -0.000232237 -0.000505228 11 6 0.000298979 -0.000150668 0.000068143 12 1 -0.000106840 0.000118034 0.000156606 13 1 0.000038209 0.000019828 0.000012460 14 1 -0.000008402 -0.000086020 -0.000136478 15 6 0.000027935 0.000181931 -0.000018886 16 1 0.000066883 -0.000032141 0.000006173 17 1 -0.000115383 -0.000056095 0.000054656 18 1 -0.000037182 0.000018244 0.000026424 19 6 -0.000219548 -0.000112461 0.000081974 20 1 0.000103837 0.000121644 0.000073954 21 1 0.000024641 -0.000011497 -0.000088178 22 1 -0.000019678 0.000117888 -0.000039630 23 15 -0.000018431 0.000223739 0.000506847 24 6 -0.000026991 -0.000181377 0.000017001 25 1 0.000115643 0.000056631 -0.000054274 26 1 -0.000066937 0.000031095 -0.000006313 27 1 0.000036591 -0.000015822 -0.000026753 28 6 0.000218294 0.000112865 -0.000081006 29 1 -0.000023890 0.000012698 0.000089756 30 1 -0.000104084 -0.000120916 -0.000074625 31 1 0.000018477 -0.000118190 0.000039733 32 6 -0.000299646 0.000150026 -0.000069138 33 1 0.000107438 -0.000116790 -0.000155184 34 1 0.000009741 0.000086759 0.000135645 35 1 -0.000036400 -0.000017586 -0.000012976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506847 RMS 0.000138741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317123 RMS 0.000090735 Search for a local minimum. Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 6.96D-01 RLast= 2.28D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00172 0.00230 0.00237 0.00238 0.00238 Eigenvalues --- 0.00238 0.00240 0.00285 0.02289 0.02302 Eigenvalues --- 0.02400 0.02515 0.05205 0.05521 0.05522 Eigenvalues --- 0.05524 0.05531 0.05547 0.05565 0.05862 Eigenvalues --- 0.05870 0.05874 0.05879 0.05898 0.06348 Eigenvalues --- 0.06421 0.06421 0.08472 0.10131 0.12543 Eigenvalues --- 0.13119 0.13257 0.13420 0.13502 0.13676 Eigenvalues --- 0.15471 0.15471 0.15474 0.15568 0.15849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16030 Eigenvalues --- 0.16200 0.17363 0.17835 0.20680 0.21207 Eigenvalues --- 0.21296 0.21296 0.21296 0.21296 0.21327 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25119 0.25203 0.37205 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37285 0.37315 0.38312 Eigenvalues --- 0.61931 0.61931 0.61936 1.114221000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.87399272D-05. Quartic linear search produced a step of -0.13968. Iteration 1 RMS(Cart)= 0.00958336 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87586 -0.00003 -0.00003 -0.00008 -0.00011 3.87575 R2 3.87585 -0.00003 -0.00003 -0.00007 -0.00011 3.87574 R3 3.87571 0.00006 -0.00003 0.00037 0.00034 3.87606 R4 3.87570 0.00006 -0.00003 0.00038 0.00035 3.87605 R5 4.81896 -0.00031 0.00143 -0.00393 -0.00249 4.81646 R6 4.81896 -0.00031 0.00143 -0.00393 -0.00250 4.81646 R7 2.27359 0.00030 -0.00004 0.00024 0.00020 2.27379 R8 2.27359 0.00030 -0.00004 0.00024 0.00020 2.27379 R9 2.27365 0.00025 -0.00005 0.00018 0.00013 2.27378 R10 2.27365 0.00025 -0.00005 0.00018 0.00013 2.27378 R11 3.61918 -0.00015 -0.00009 -0.00053 -0.00063 3.61855 R12 3.61860 -0.00004 -0.00006 -0.00019 -0.00025 3.61835 R13 3.61871 -0.00007 -0.00005 -0.00029 -0.00034 3.61837 R14 2.07620 0.00014 0.00007 0.00019 0.00025 2.07646 R15 2.07542 0.00002 0.00008 -0.00011 -0.00003 2.07539 R16 2.07541 0.00007 0.00007 0.00002 0.00009 2.07551 R17 2.07532 0.00007 0.00010 -0.00003 0.00008 2.07540 R18 2.07642 0.00004 0.00001 0.00004 0.00005 2.07646 R19 2.07567 0.00002 0.00003 -0.00004 -0.00001 2.07567 R20 2.07626 0.00006 0.00007 0.00003 0.00009 2.07635 R21 2.07540 0.00004 0.00009 -0.00007 0.00003 2.07542 R22 2.07546 0.00011 0.00008 0.00011 0.00018 2.07564 R23 3.61859 -0.00004 -0.00006 -0.00018 -0.00023 3.61836 R24 3.61871 -0.00007 -0.00005 -0.00029 -0.00034 3.61837 R25 3.61917 -0.00015 -0.00009 -0.00053 -0.00063 3.61855 R26 2.07642 0.00004 0.00001 0.00004 0.00005 2.07647 R27 2.07532 0.00007 0.00010 -0.00003 0.00008 2.07539 R28 2.07568 0.00002 0.00003 -0.00004 -0.00001 2.07567 R29 2.07540 0.00004 0.00009 -0.00006 0.00003 2.07542 R30 2.07626 0.00006 0.00007 0.00003 0.00009 2.07635 R31 2.07545 0.00011 0.00008 0.00011 0.00019 2.07564 R32 2.07621 0.00014 0.00006 0.00019 0.00025 2.07646 R33 2.07541 0.00008 0.00007 0.00003 0.00010 2.07551 R34 2.07542 0.00001 0.00008 -0.00012 -0.00004 2.07539 A1 1.57146 0.00000 0.00000 0.00001 0.00001 1.57146 A2 1.57010 0.00000 0.00000 -0.00001 -0.00001 1.57009 A3 1.55500 -0.00015 -0.00005 -0.00040 -0.00045 1.55455 A4 1.58667 0.00014 0.00005 0.00039 0.00044 1.58710 A5 1.57013 0.00000 0.00000 -0.00001 -0.00001 1.57012 A6 1.57149 0.00000 0.00000 0.00001 0.00001 1.57151 A7 1.58663 0.00015 0.00004 0.00040 0.00045 1.58708 A8 1.55489 -0.00014 -0.00005 -0.00039 -0.00044 1.55445 A9 1.58726 -0.00011 0.00032 -0.00071 -0.00040 1.58687 A10 1.55437 0.00011 -0.00032 0.00072 0.00041 1.55477 A11 1.55430 0.00011 -0.00032 0.00071 0.00040 1.55470 A12 1.58725 -0.00011 0.00032 -0.00072 -0.00041 1.58685 A13 2.04151 0.00001 0.00017 -0.00111 -0.00094 2.04056 A14 2.06159 0.00003 -0.00016 0.00087 0.00071 2.06230 A15 2.06263 -0.00001 -0.00053 0.00073 0.00020 2.06283 A16 1.74527 -0.00005 0.00040 -0.00096 -0.00055 1.74472 A17 1.74704 -0.00003 -0.00013 -0.00067 -0.00080 1.74624 A18 1.74665 0.00004 0.00038 0.00097 0.00135 1.74800 A19 1.94307 0.00032 0.00020 0.00145 0.00165 1.94471 A20 1.89697 -0.00003 -0.00013 -0.00006 -0.00019 1.89678 A21 1.89720 -0.00026 -0.00007 -0.00135 -0.00141 1.89579 A22 1.91378 -0.00010 0.00001 -0.00020 -0.00019 1.91360 A23 1.91327 0.00000 0.00013 -0.00001 0.00011 1.91338 A24 1.89891 0.00007 -0.00015 0.00014 -0.00001 1.89891 A25 1.89536 -0.00002 -0.00016 0.00032 0.00016 1.89552 A26 1.94516 0.00014 0.00043 0.00000 0.00043 1.94559 A27 1.89546 -0.00003 -0.00024 0.00002 -0.00022 1.89524 A28 1.91385 -0.00003 0.00003 0.00005 0.00008 1.91393 A29 1.89867 0.00003 -0.00009 0.00034 0.00025 1.89892 A30 1.91463 -0.00009 0.00002 -0.00072 -0.00070 1.91393 A31 1.94462 0.00023 0.00043 0.00067 0.00109 1.94571 A32 1.89538 -0.00007 -0.00019 0.00008 -0.00011 1.89527 A33 1.89633 -0.00013 -0.00024 -0.00061 -0.00084 1.89549 A34 1.91327 0.00000 0.00012 0.00040 0.00052 1.91379 A35 1.91453 -0.00008 0.00001 -0.00062 -0.00061 1.91392 A36 1.89902 0.00004 -0.00015 0.00007 -0.00008 1.89894 A37 2.06152 0.00003 -0.00016 0.00085 0.00069 2.06222 A38 2.06276 -0.00002 -0.00053 0.00071 0.00018 2.06294 A39 2.04146 0.00001 0.00017 -0.00107 -0.00091 2.04055 A40 1.74667 0.00005 0.00038 0.00094 0.00132 1.74799 A41 1.74529 -0.00005 0.00040 -0.00097 -0.00057 1.74472 A42 1.74699 -0.00003 -0.00013 -0.00063 -0.00076 1.74623 A43 1.94515 0.00014 0.00042 0.00001 0.00044 1.94558 A44 1.89538 -0.00002 -0.00016 0.00031 0.00015 1.89552 A45 1.89544 -0.00003 -0.00024 0.00004 -0.00020 1.89525 A46 1.91385 -0.00003 0.00003 0.00004 0.00008 1.91393 A47 1.91463 -0.00009 0.00002 -0.00072 -0.00070 1.91393 A48 1.89868 0.00002 -0.00009 0.00033 0.00024 1.89892 A49 1.89543 -0.00007 -0.00020 0.00006 -0.00013 1.89530 A50 1.94460 0.00023 0.00043 0.00067 0.00110 1.94570 A51 1.89631 -0.00013 -0.00024 -0.00059 -0.00083 1.89548 A52 1.91327 0.00000 0.00012 0.00040 0.00052 1.91379 A53 1.89903 0.00004 -0.00015 0.00007 -0.00008 1.89895 A54 1.91452 -0.00008 0.00001 -0.00062 -0.00060 1.91392 A55 1.94308 0.00032 0.00020 0.00144 0.00164 1.94471 A56 1.89721 -0.00026 -0.00006 -0.00135 -0.00142 1.89579 A57 1.89695 -0.00003 -0.00014 -0.00004 -0.00018 1.89677 A58 1.91328 0.00000 0.00012 -0.00002 0.00010 1.91338 A59 1.91377 -0.00010 0.00001 -0.00019 -0.00018 1.91360 A60 1.89892 0.00007 -0.00015 0.00014 -0.00001 1.89891 A61 3.13709 0.00005 0.00000 0.00016 0.00016 3.13726 A62 3.14613 -0.00005 0.00000 -0.00016 -0.00016 3.14597 A63 3.14640 -0.00002 -0.00003 -0.00003 -0.00006 3.14634 A64 3.13676 0.00002 0.00003 0.00003 0.00006 3.13682 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 A68 3.14020 0.00000 0.00003 -0.00001 0.00001 3.14021 A69 3.14017 0.00000 0.00003 -0.00002 0.00001 3.14018 A70 3.14257 0.00004 -0.00001 0.00013 0.00012 3.14269 A71 3.14260 0.00004 -0.00001 0.00013 0.00012 3.14272 D1 -0.78931 0.00002 0.00028 0.00998 0.01026 -0.77905 D2 1.29678 -0.00001 0.00087 0.00838 0.00925 1.30602 D3 -2.87887 0.00007 0.00078 0.01131 0.01209 -2.86677 D4 2.35229 0.00002 0.00028 0.00998 0.01026 2.36255 D5 -1.84481 -0.00001 0.00087 0.00838 0.00925 -1.83556 D6 0.26273 0.00007 0.00078 0.01131 0.01210 0.27483 D7 -2.36050 0.00002 0.00028 0.00997 0.01025 -2.35025 D8 -0.27442 -0.00001 0.00088 0.00837 0.00924 -0.26518 D9 1.83312 0.00007 0.00079 0.01130 0.01209 1.84521 D10 0.78106 0.00002 0.00029 0.00996 0.01025 0.79131 D11 2.86714 -0.00001 0.00088 0.00836 0.00924 2.87638 D12 -1.30850 0.00007 0.00079 0.01129 0.01208 -1.29642 D13 1.05641 0.00003 -0.00060 0.00145 0.00085 1.05726 D14 -1.05123 -0.00005 -0.00052 -0.00140 -0.00192 -1.05315 D15 -3.14080 0.00000 -0.00001 -0.00016 -0.00017 -3.14097 D16 -3.14066 0.00000 -0.00001 -0.00016 -0.00017 -3.14082 D17 1.03489 -0.00008 0.00007 -0.00301 -0.00294 1.03195 D18 -1.05468 -0.00004 0.00058 -0.00177 -0.00119 -1.05587 D19 -1.03312 0.00008 -0.00009 0.00278 0.00268 -1.03044 D20 -3.14076 0.00000 -0.00002 -0.00007 -0.00009 -3.14085 D21 1.05285 0.00005 0.00049 0.00117 0.00167 1.05452 D22 1.84572 0.00001 -0.00088 -0.00853 -0.00941 1.83631 D23 -0.26191 -0.00007 -0.00080 -0.01139 -0.01219 -0.27409 D24 -2.35145 -0.00003 -0.00029 -0.01014 -0.01043 -2.36189 D25 -1.29588 0.00001 -0.00088 -0.00853 -0.00941 -1.30529 D26 2.87968 -0.00007 -0.00080 -0.01139 -0.01219 2.86749 D27 0.79013 -0.00003 -0.00029 -0.01014 -0.01043 0.77970 D28 -2.86627 0.00001 -0.00089 -0.00852 -0.00940 -2.87567 D29 1.30929 -0.00007 -0.00081 -0.01138 -0.01218 1.29711 D30 -0.78026 -0.00003 -0.00030 -0.01013 -0.01043 -0.79068 D31 0.27536 0.00001 -0.00089 -0.00851 -0.00940 0.26596 D32 -1.83227 -0.00007 -0.00081 -0.01137 -0.01218 -1.84445 D33 2.36137 -0.00003 -0.00030 -0.01012 -0.01042 2.35094 D34 3.14028 -0.00001 0.00231 -0.00680 -0.00448 3.13579 D35 -1.03319 0.00004 0.00237 -0.00617 -0.00381 -1.03700 D36 1.03106 -0.00004 0.00208 -0.00680 -0.00473 1.02633 D37 0.89218 -0.00002 0.00209 -0.00646 -0.00436 0.88782 D38 3.00190 0.00003 0.00214 -0.00583 -0.00369 2.99821 D39 -1.21704 -0.00004 0.00186 -0.00646 -0.00461 -1.22165 D40 -0.89207 -0.00005 0.00164 -0.00710 -0.00547 -0.89753 D41 1.21765 0.00001 0.00169 -0.00648 -0.00479 1.21286 D42 -3.00129 -0.00007 0.00140 -0.00711 -0.00571 -3.00700 D43 1.05333 0.00003 0.00422 0.00365 0.00787 1.06120 D44 -3.11981 0.00006 0.00442 0.00393 0.00835 -3.11147 D45 -1.00873 0.00002 0.00455 0.00305 0.00760 -1.00113 D46 -2.99496 0.00002 0.00467 0.00198 0.00665 -2.98831 D47 -0.88492 0.00006 0.00487 0.00226 0.00713 -0.87780 D48 1.22616 0.00001 0.00500 0.00138 0.00638 1.23255 D49 -1.21039 -0.00002 0.00470 0.00128 0.00599 -1.20441 D50 0.89965 0.00002 0.00490 0.00156 0.00646 0.90611 D51 3.01073 -0.00002 0.00504 0.00069 0.00572 3.01645 D52 3.11827 -0.00007 -0.00558 0.00382 -0.00176 3.11651 D53 -1.05591 0.00002 -0.00529 0.00478 -0.00050 -1.05641 D54 1.00708 -0.00004 -0.00570 0.00457 -0.00113 1.00595 D55 0.88127 -0.00005 -0.00535 0.00535 0.00000 0.88126 D56 2.99027 0.00005 -0.00506 0.00632 0.00126 2.99153 D57 -1.22993 -0.00001 -0.00548 0.00610 0.00063 -1.22930 D58 -0.90186 0.00000 -0.00582 0.00628 0.00045 -0.90140 D59 1.20715 0.00010 -0.00553 0.00724 0.00171 1.20886 D60 -3.01305 0.00003 -0.00595 0.00703 0.00108 -3.01197 D61 3.11993 -0.00006 -0.00431 -0.00413 -0.00843 3.11149 D62 -1.05321 -0.00002 -0.00411 -0.00386 -0.00797 -1.06118 D63 1.00886 -0.00002 -0.00444 -0.00327 -0.00771 1.00115 D64 -0.89940 -0.00002 -0.00478 -0.00183 -0.00661 -0.90601 D65 1.21066 0.00001 -0.00459 -0.00156 -0.00614 1.20451 D66 -3.01046 0.00002 -0.00492 -0.00096 -0.00588 -3.01634 D67 0.88512 -0.00005 -0.00475 -0.00248 -0.00723 0.87789 D68 2.99517 -0.00002 -0.00455 -0.00222 -0.00677 2.98841 D69 -1.22594 -0.00001 -0.00488 -0.00162 -0.00651 -1.23245 D70 1.05590 -0.00002 0.00517 -0.00474 0.00043 1.05633 D71 -3.11827 0.00007 0.00547 -0.00379 0.00168 -3.11659 D72 -1.00711 0.00004 0.00559 -0.00453 0.00107 -1.00604 D73 -1.20717 -0.00010 0.00542 -0.00714 -0.00173 -1.20890 D74 0.90185 0.00000 0.00571 -0.00619 -0.00048 0.90137 D75 3.01301 -0.00003 0.00584 -0.00693 -0.00109 3.01192 D76 -2.99030 -0.00005 0.00494 -0.00620 -0.00126 -2.99156 D77 -0.88128 0.00005 0.00523 -0.00525 -0.00001 -0.88130 D78 1.22988 0.00002 0.00536 -0.00598 -0.00062 1.22926 D79 -3.13993 0.00001 -0.00209 0.00655 0.00446 -3.13547 D80 -1.03068 0.00003 -0.00185 0.00653 0.00468 -1.02600 D81 1.03356 -0.00004 -0.00214 0.00591 0.00377 1.03733 D82 -0.89194 0.00002 -0.00187 0.00619 0.00432 -0.88761 D83 1.21732 0.00004 -0.00163 0.00618 0.00455 1.22186 D84 -3.00163 -0.00004 -0.00192 0.00555 0.00363 -2.99800 D85 0.89232 0.00005 -0.00141 0.00682 0.00541 0.89773 D86 3.00157 0.00007 -0.00117 0.00680 0.00563 3.00720 D87 -1.21737 -0.00001 -0.00146 0.00618 0.00472 -1.21266 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.041989 0.001800 NO RMS Displacement 0.009583 0.001200 NO Predicted change in Energy=-9.858877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021377 1.340348 0.000005 2 6 0 -3.072049 1.344012 0.034190 3 8 0 -4.275018 1.347470 0.059462 4 6 0 1.029290 1.336670 -0.034252 5 8 0 2.232258 1.333199 -0.059616 6 6 0 -1.024216 -0.710513 -0.032520 7 8 0 -1.024867 -1.913490 -0.057312 8 6 0 -1.018611 3.391203 0.032585 9 8 0 -1.018053 4.594179 0.057440 10 15 0 -1.020296 1.340884 2.548767 11 6 0 -2.232759 2.542872 3.415844 12 1 0 -2.161776 2.464874 4.509585 13 1 0 -1.995438 3.568434 3.102715 14 1 0 -3.255037 2.302261 3.094374 15 6 0 -1.464571 -0.287395 3.452976 16 1 0 -0.732665 -1.055968 3.170547 17 1 0 -1.460173 -0.155822 4.543879 18 1 0 -2.461550 -0.609990 3.123678 19 6 0 0.605192 1.796156 3.452544 20 1 0 0.475256 1.786496 4.543549 21 1 0 1.379610 1.071878 3.166383 22 1 0 0.918834 2.797074 3.126609 23 15 0 -1.022299 1.339931 -2.548756 24 6 0 -0.576737 2.967998 -3.452716 25 1 0 -0.581165 2.836573 -4.543637 26 1 0 -1.308079 3.737088 -3.170234 27 1 0 0.420466 3.289796 -3.123315 28 6 0 -2.647968 0.885911 -3.452843 29 1 0 -3.421944 1.610670 -3.166707 30 1 0 -2.517846 0.895641 -4.543826 31 1 0 -2.962335 -0.114843 -3.127102 32 6 0 0.189432 0.137180 -3.415795 33 1 0 0.118809 0.215498 -4.509536 34 1 0 1.211817 0.376883 -3.093987 35 1 0 -0.048811 -0.888265 -3.102978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050961 0.000000 3 O 3.254193 1.203239 0.000000 4 C 2.050956 4.101917 5.305147 0.000000 5 O 3.254189 5.305148 6.508381 1.203240 0.000000 6 C 2.051121 2.901576 3.848568 2.899629 3.844752 7 O 3.254345 3.848460 4.605538 3.844949 4.598898 8 C 2.051115 2.899587 3.844704 2.901632 3.848640 9 O 3.254340 3.844871 4.598798 3.848557 4.605672 10 P 2.548762 3.245428 4.097548 3.297393 4.169271 11 C 3.818569 3.684733 4.106715 4.898883 5.786062 12 H 4.785539 4.702562 5.051532 5.665880 6.439396 13 H 3.942077 3.939924 4.403472 4.895949 5.733239 14 H 3.935688 3.211924 3.341060 5.392228 6.402901 15 C 3.843042 4.115042 4.699716 4.584505 5.350810 16 H 3.984723 4.590137 5.291846 4.370347 4.993279 17 H 4.803942 5.018460 5.503930 5.420723 6.086328 18 H 3.954144 3.706180 4.063218 5.093915 5.995096 19 C 3.843633 5.041001 5.960771 3.542419 3.898325 20 H 4.804451 5.754432 6.547128 4.633094 4.947895 21 H 3.982808 5.449951 6.457843 3.230620 3.346994 22 H 3.957539 5.253722 6.203615 3.483679 3.744335 23 P 2.548761 3.297438 4.169297 3.245267 4.097317 24 C 3.842946 4.585022 5.351522 4.114177 4.698527 25 H 4.803870 5.421139 6.086912 5.017752 5.502902 26 H 3.984592 4.371126 4.994391 4.589083 5.290426 27 H 3.954034 5.094465 5.995855 3.705088 4.061664 28 C 3.843758 3.542471 3.898284 5.041049 5.960760 29 H 3.982946 3.230986 3.347413 5.449847 6.457632 30 H 4.804538 4.633185 4.947935 5.754384 6.546991 31 H 3.957739 3.483397 3.743753 5.254111 6.204038 32 C 3.818555 4.898581 5.785631 3.684965 4.107011 33 H 4.785527 5.665736 6.439163 4.702571 5.051506 34 H 3.935506 5.391877 6.402471 3.211929 3.341145 35 H 3.942221 4.895391 5.732396 3.940776 4.404569 6 7 8 9 10 6 C 0.000000 7 O 1.203233 0.000000 8 C 4.102236 5.305458 0.000000 9 O 5.305459 6.508685 1.203234 0.000000 10 P 3.297164 4.169247 3.245764 4.097639 0.000000 11 C 4.892475 5.777628 3.693273 4.118526 1.914854 12 H 5.657548 6.428000 4.712584 5.065929 2.532023 13 H 5.392807 6.401506 3.226655 3.358740 2.493941 14 H 4.881684 5.716585 3.944864 4.413611 2.493191 15 C 3.538591 3.893539 5.042820 5.963121 1.914750 16 H 3.234808 3.352581 5.450312 6.457325 2.492838 17 H 4.630461 4.944679 5.755705 6.548749 2.532606 18 H 3.469528 3.725838 5.257991 6.210385 2.492719 19 C 4.591736 5.360752 4.108167 4.689413 1.914758 20 H 5.424379 6.091650 5.015528 5.498930 2.532667 21 H 4.380443 5.008607 4.577273 5.274554 2.492661 22 H 5.104773 6.008723 3.698603 4.049804 2.492913 23 P 3.245884 4.097810 3.297127 4.169222 5.097523 24 C 5.042759 5.963096 3.538598 3.893639 6.233943 25 H 5.755718 6.548824 4.630419 4.944690 7.261688 26 H 5.450411 6.457517 3.234421 3.352104 6.207381 27 H 5.257622 6.209956 3.470004 3.726655 6.168190 28 C 4.108984 4.690494 4.591241 5.360034 6.235033 29 H 4.578222 5.275796 4.379700 5.007508 6.205428 30 H 5.016228 5.499910 5.423934 6.090994 7.262628 31 H 3.699670 4.051237 5.104315 6.008030 6.173017 32 C 3.692976 4.118152 4.892786 5.778081 6.203897 33 H 4.712501 5.065855 5.657710 6.428264 7.237658 34 H 3.943964 4.412478 4.882252 5.717465 6.144290 35 H 3.226565 3.358550 5.393154 6.401942 6.152651 11 12 13 14 15 11 C 0.000000 12 H 1.098814 0.000000 13 H 1.098249 1.795772 0.000000 14 H 1.098312 1.795685 1.786017 0.000000 15 C 2.932900 3.029439 3.907930 3.168703 0.000000 16 H 3.906674 4.028860 4.794194 4.200698 1.098252 17 H 3.025277 2.713203 4.029087 3.371168 1.098818 18 H 3.174625 3.386058 4.204394 3.018557 1.098395 19 C 2.934774 3.036549 3.166485 3.909706 2.936853 20 H 3.029384 2.723102 3.369812 4.034998 3.041924 21 H 3.908358 4.035597 4.198546 4.795725 3.165300 22 H 3.175030 3.393101 3.014721 4.203223 3.911660 23 P 6.203929 7.237685 6.152427 6.144600 6.234146 24 C 7.078154 8.134109 6.734012 7.104990 7.685988 25 H 8.134333 9.197680 7.810410 8.110136 8.630493 26 H 6.757042 7.831153 6.312749 6.715258 7.751636 27 H 7.096344 8.099977 6.684137 7.290008 7.719926 28 C 7.077908 8.132021 7.113162 6.726116 7.104042 29 H 6.753750 7.825800 6.721117 6.301372 7.159201 30 H 8.133326 9.195299 8.117039 7.801546 8.152165 31 H 7.099709 8.100297 7.301510 6.680930 6.750592 32 C 7.637124 8.588247 7.683628 7.676864 7.077853 33 H 8.588259 9.571066 8.582458 8.576530 8.133977 34 H 7.676882 8.576429 7.672783 7.871193 7.104016 35 H 7.683578 8.582498 7.884298 7.672452 6.733941 16 17 18 19 20 16 H 0.000000 17 H 1.795988 0.000000 18 H 1.786095 1.796106 0.000000 19 C 3.162910 3.044169 3.911854 0.000000 20 H 3.379913 2.741985 4.047716 1.098758 0.000000 21 H 2.998241 3.386607 4.193449 1.098267 1.795862 22 H 4.192293 4.048200 4.799489 1.098382 1.796038 23 P 6.207627 7.261851 6.168479 6.234779 7.262430 24 C 7.751402 8.630425 7.720329 7.103013 8.151251 25 H 8.641960 9.607811 8.614080 8.150389 9.208455 26 H 7.969315 8.642073 7.735691 7.161635 8.153990 27 H 7.734861 8.613649 7.908178 6.745888 7.813048 28 C 7.163000 8.151296 6.747081 7.687391 8.631794 29 H 7.382680 8.149980 6.739631 7.750272 8.641015 30 H 8.155194 9.209268 7.814135 8.631699 9.608989 31 H 6.746667 7.816784 6.290326 7.724695 8.618063 32 C 6.756756 8.134092 7.095821 7.078075 8.133456 33 H 7.831047 9.197575 8.099731 8.132022 9.195295 34 H 6.714049 8.109272 7.288820 6.726024 7.801378 35 H 6.312915 7.810432 6.683562 7.113980 8.117781 21 22 23 24 25 21 H 0.000000 22 H 1.786113 0.000000 23 P 6.205146 6.172603 0.000000 24 C 7.157866 6.749331 1.914751 0.000000 25 H 8.148816 7.815640 2.532606 1.098818 0.000000 26 H 7.381039 6.744850 2.492843 1.098251 1.795986 27 H 6.737910 6.289093 2.492723 1.098396 1.796104 28 C 7.750492 7.724235 1.914760 2.936849 3.044107 29 H 7.965755 7.736649 2.492681 3.165334 3.386562 30 H 8.641096 8.617528 2.532658 3.041889 2.741889 31 H 7.737490 7.915278 2.492908 3.911650 4.048136 32 C 6.753906 7.100008 1.914852 2.932901 3.025323 33 H 7.825774 8.100326 2.532022 3.029341 2.713146 34 H 6.301064 6.681241 2.493194 3.168831 3.371402 35 H 6.722160 7.302453 2.493932 3.907913 4.029059 26 27 28 29 30 26 H 0.000000 27 H 1.786096 0.000000 28 C 3.162970 3.911846 0.000000 29 H 2.998348 4.193502 1.098267 0.000000 30 H 3.379957 4.047655 1.098758 1.795861 0.000000 31 H 4.192350 4.799471 1.098382 1.786114 1.796039 32 C 3.906684 3.174573 2.934759 3.908357 3.029369 33 H 4.028813 3.385840 3.036627 4.035669 2.723182 34 H 4.200794 3.018636 3.909709 4.795754 4.035038 35 H 4.794180 4.204382 3.166341 4.198424 3.369643 31 32 33 34 35 31 H 0.000000 32 C 3.174980 0.000000 33 H 3.393184 1.098814 0.000000 34 H 4.203146 1.098311 1.795687 0.000000 35 H 3.014529 1.098249 1.795771 1.786018 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000004 0.000025 -0.000055 2 6 0 -0.052492 1.869388 -0.842177 3 8 0 -0.088512 2.966474 -1.335015 4 6 0 0.052556 -1.869337 0.842052 5 8 0 0.088669 -2.966426 1.334878 6 6 0 0.051041 -0.842232 -1.869572 7 8 0 0.086704 -1.337133 -2.965734 8 6 0 -0.051103 0.842347 1.869425 9 8 0 -0.086830 1.337332 2.965548 10 15 0 -2.548555 -0.030932 -0.010760 11 6 0 -3.437237 1.558787 0.580598 12 1 0 -4.529552 1.449016 0.533801 13 1 0 -3.131293 1.768955 1.614222 14 1 0 -3.122726 2.394774 -0.058541 15 6 0 -3.441925 -0.307957 -1.681513 16 1 0 -3.146046 -1.288166 -2.078756 17 1 0 -4.533891 -0.270661 -1.564808 18 1 0 -3.118620 0.471286 -2.384881 19 6 0 -3.441893 -1.334899 1.069940 20 1 0 -4.533881 -1.233426 1.002596 21 1 0 -3.142305 -2.335539 0.730594 22 1 0 -3.122241 -1.204268 2.112629 23 15 0 2.548547 0.030887 0.010824 24 6 0 3.441682 0.306650 1.681913 25 1 0 4.533664 0.269443 1.565331 26 1 0 3.145750 1.286558 2.079859 27 1 0 3.118283 -0.473127 2.384647 28 6 0 3.442182 1.335539 -1.068809 29 1 0 3.142617 2.335976 -0.728842 30 1 0 4.534148 1.233926 -1.001325 31 1 0 3.122716 1.205639 -2.111646 32 6 0 3.437191 -1.558480 -0.581532 33 1 0 4.529506 -1.448905 -0.534295 34 1 0 3.122351 -2.394942 0.056822 35 1 0 3.131550 -1.767756 -1.615426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312935 0.2425451 0.2425079 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.5555600052 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.574700895 A.U. after 13 cycles Convg = 0.4972D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000001135 -0.000000516 -0.000000148 2 6 0.000041970 0.000011778 -0.000034155 3 8 -0.000082873 0.000005354 -0.000017649 4 6 -0.000042133 -0.000011565 0.000034119 5 8 0.000082618 -0.000005687 0.000017839 6 6 -0.000066288 0.000104893 0.000008563 7 8 0.000013082 -0.000074692 0.000027585 8 6 0.000066801 -0.000104926 -0.000008559 9 8 -0.000013285 0.000075057 -0.000027601 10 15 -0.000138766 0.000296183 -0.000288062 11 6 0.000046860 -0.000192246 0.000060847 12 1 -0.000033931 0.000071500 0.000009742 13 1 -0.000012333 0.000076312 -0.000016434 14 1 -0.000023544 -0.000006048 0.000002619 15 6 0.000128879 0.000040725 -0.000026972 16 1 -0.000002770 -0.000099450 0.000033844 17 1 0.000029661 -0.000083786 0.000018993 18 1 -0.000030947 -0.000011592 0.000015014 19 6 -0.000104031 -0.000074394 0.000031614 20 1 0.000061444 -0.000035735 0.000047755 21 1 0.000021065 -0.000002891 -0.000019261 22 1 -0.000027757 0.000033206 -0.000063318 23 15 0.000138265 -0.000289724 0.000287194 24 6 -0.000126987 -0.000041905 0.000026053 25 1 -0.000029597 0.000083794 -0.000018620 26 1 0.000002500 0.000099548 -0.000033560 27 1 0.000030402 0.000010530 -0.000014498 28 6 0.000104170 0.000073503 -0.000030687 29 1 -0.000020088 0.000003264 0.000020303 30 1 -0.000061482 0.000035889 -0.000048375 31 1 0.000026965 -0.000033686 0.000062824 32 6 -0.000047478 0.000190584 -0.000061048 33 1 0.000033518 -0.000072309 -0.000009433 34 1 0.000024588 0.000005726 -0.000003099 35 1 0.000012636 -0.000076689 0.000016568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296183 RMS 0.000081254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193636 RMS 0.000053490 Search for a local minimum. Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 Trust test=-4.15D+00 RLast= 6.40D-02 DXMaxT set to 4.24D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93491. Iteration 1 RMS(Cart)= 0.00895958 RMS(Int)= 0.00001884 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87575 0.00004 0.00010 0.00000 0.00010 3.87586 R2 3.87574 0.00004 0.00010 0.00000 0.00010 3.87585 R3 3.87606 -0.00003 -0.00032 0.00000 -0.00032 3.87574 R4 3.87605 -0.00003 -0.00033 0.00000 -0.00033 3.87572 R5 4.81646 -0.00019 0.00233 0.00000 0.00233 4.81879 R6 4.81646 -0.00019 0.00234 0.00000 0.00234 4.81880 R7 2.27379 0.00008 -0.00019 0.00000 -0.00019 2.27360 R8 2.27379 0.00008 -0.00019 0.00000 -0.00019 2.27361 R9 2.27378 0.00007 -0.00012 0.00000 -0.00012 2.27366 R10 2.27378 0.00007 -0.00012 0.00000 -0.00012 2.27366 R11 3.61855 0.00001 0.00059 0.00000 0.00059 3.61914 R12 3.61835 0.00012 0.00023 0.00000 0.00023 3.61858 R13 3.61837 -0.00006 0.00032 0.00000 0.00032 3.61869 R14 2.07646 0.00000 -0.00024 0.00000 -0.00024 2.07622 R15 2.07539 0.00008 0.00003 0.00000 0.00003 2.07542 R16 2.07551 0.00002 -0.00009 0.00000 -0.00009 2.07542 R17 2.07540 0.00006 -0.00007 0.00000 -0.00007 2.07532 R18 2.07646 0.00001 -0.00004 0.00000 -0.00004 2.07642 R19 2.07567 0.00003 0.00001 0.00000 0.00001 2.07567 R20 2.07635 0.00004 -0.00008 0.00000 -0.00008 2.07627 R21 2.07542 0.00002 -0.00002 0.00000 -0.00002 2.07540 R22 2.07564 0.00004 -0.00017 0.00000 -0.00017 2.07547 R23 3.61836 0.00012 0.00022 0.00000 0.00022 3.61857 R24 3.61837 -0.00006 0.00032 0.00000 0.00032 3.61869 R25 3.61855 0.00001 0.00058 0.00000 0.00058 3.61913 R26 2.07647 0.00001 -0.00004 0.00000 -0.00004 2.07642 R27 2.07539 0.00006 -0.00007 0.00000 -0.00007 2.07532 R28 2.07567 0.00003 0.00001 0.00000 0.00001 2.07568 R29 2.07542 0.00002 -0.00003 0.00000 -0.00003 2.07540 R30 2.07635 0.00004 -0.00009 0.00000 -0.00009 2.07627 R31 2.07564 0.00004 -0.00017 0.00000 -0.00017 2.07547 R32 2.07646 0.00000 -0.00023 0.00000 -0.00023 2.07622 R33 2.07551 0.00002 -0.00009 0.00000 -0.00009 2.07542 R34 2.07539 0.00008 0.00003 0.00000 0.00003 2.07542 A1 1.57146 -0.00001 -0.00001 0.00000 -0.00001 1.57146 A2 1.57009 0.00001 0.00001 0.00000 0.00001 1.57010 A3 1.55455 0.00012 0.00042 0.00000 0.00042 1.55497 A4 1.58710 -0.00012 -0.00041 0.00000 -0.00041 1.58669 A5 1.57012 0.00001 0.00001 0.00000 0.00001 1.57013 A6 1.57151 -0.00001 -0.00001 0.00000 -0.00001 1.57150 A7 1.58708 -0.00012 -0.00042 0.00000 -0.00042 1.58666 A8 1.55445 0.00012 0.00041 0.00000 0.00041 1.55486 A9 1.58687 -0.00011 0.00037 0.00000 0.00037 1.58724 A10 1.55477 0.00011 -0.00038 0.00000 -0.00038 1.55439 A11 1.55470 0.00011 -0.00037 0.00000 -0.00037 1.55433 A12 1.58685 -0.00011 0.00038 0.00000 0.00038 1.58722 A13 2.04056 0.00007 0.00088 0.00000 0.00088 2.04144 A14 2.06230 -0.00002 -0.00067 0.00000 -0.00067 2.06164 A15 2.06283 -0.00006 -0.00019 0.00000 -0.00019 2.06264 A16 1.74472 -0.00001 0.00052 0.00000 0.00052 1.74524 A17 1.74624 0.00001 0.00075 0.00000 0.00075 1.74699 A18 1.74800 0.00001 -0.00126 0.00000 -0.00126 1.74674 A19 1.94471 0.00011 -0.00154 0.00000 -0.00154 1.94317 A20 1.89678 0.00001 0.00018 0.00000 0.00018 1.89696 A21 1.89579 -0.00001 0.00132 0.00000 0.00132 1.89711 A22 1.91360 -0.00006 0.00017 0.00000 0.00017 1.91377 A23 1.91338 -0.00004 -0.00011 0.00000 -0.00011 1.91327 A24 1.89891 -0.00002 0.00001 0.00000 0.00001 1.89891 A25 1.89552 0.00011 -0.00015 0.00000 -0.00015 1.89537 A26 1.94559 0.00008 -0.00040 0.00000 -0.00040 1.94518 A27 1.89524 -0.00001 0.00020 0.00000 0.00020 1.89545 A28 1.91393 -0.00010 -0.00008 0.00000 -0.00008 1.91385 A29 1.89892 -0.00005 -0.00023 0.00000 -0.00023 1.89868 A30 1.91393 -0.00004 0.00065 0.00000 0.00065 1.91458 A31 1.94571 0.00011 -0.00102 0.00000 -0.00102 1.94469 A32 1.89527 -0.00001 0.00010 0.00000 0.00010 1.89538 A33 1.89549 -0.00010 0.00079 0.00000 0.00079 1.89628 A34 1.91379 -0.00004 -0.00049 0.00000 -0.00049 1.91330 A35 1.91392 0.00002 0.00057 0.00000 0.00057 1.91449 A36 1.89894 0.00002 0.00007 0.00000 0.00007 1.89902 A37 2.06222 -0.00002 -0.00065 0.00000 -0.00065 2.06157 A38 2.06294 -0.00006 -0.00017 0.00000 -0.00017 2.06277 A39 2.04055 0.00007 0.00085 0.00000 0.00085 2.04140 A40 1.74799 0.00001 -0.00124 0.00000 -0.00124 1.74675 A41 1.74472 -0.00001 0.00053 0.00000 0.00053 1.74526 A42 1.74623 0.00001 0.00071 0.00000 0.00071 1.74694 A43 1.94558 0.00008 -0.00041 0.00000 -0.00041 1.94518 A44 1.89552 0.00011 -0.00014 0.00000 -0.00014 1.89538 A45 1.89525 -0.00001 0.00019 0.00000 0.00019 1.89543 A46 1.91393 -0.00010 -0.00007 0.00000 -0.00007 1.91386 A47 1.91393 -0.00004 0.00065 0.00000 0.00065 1.91458 A48 1.89892 -0.00004 -0.00023 0.00000 -0.00023 1.89869 A49 1.89530 -0.00001 0.00012 0.00000 0.00012 1.89542 A50 1.94570 0.00011 -0.00103 0.00000 -0.00103 1.94467 A51 1.89548 -0.00010 0.00078 0.00000 0.00078 1.89626 A52 1.91379 -0.00004 -0.00049 0.00000 -0.00049 1.91330 A53 1.89895 0.00002 0.00007 0.00000 0.00007 1.89902 A54 1.91392 0.00002 0.00056 0.00000 0.00056 1.91448 A55 1.94471 0.00011 -0.00153 0.00000 -0.00153 1.94318 A56 1.89579 -0.00001 0.00132 0.00000 0.00132 1.89712 A57 1.89677 0.00001 0.00017 0.00000 0.00017 1.89694 A58 1.91338 -0.00004 -0.00009 0.00000 -0.00009 1.91329 A59 1.91360 -0.00006 0.00017 0.00000 0.00017 1.91376 A60 1.89891 -0.00002 0.00001 0.00000 0.00001 1.89892 A61 3.13726 0.00004 -0.00015 0.00000 -0.00015 3.13710 A62 3.14597 -0.00004 0.00015 0.00000 0.00015 3.14612 A63 3.14634 -0.00007 0.00006 0.00000 0.00006 3.14640 A64 3.13682 0.00007 -0.00006 0.00000 -0.00006 3.13676 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14155 0.00000 0.00001 0.00000 0.00001 3.14155 A68 3.14021 -0.00002 -0.00001 0.00000 -0.00001 3.14020 A69 3.14018 -0.00002 -0.00001 0.00000 -0.00001 3.14017 A70 3.14269 0.00001 -0.00011 0.00000 -0.00011 3.14258 A71 3.14272 0.00001 -0.00011 0.00000 -0.00011 3.14260 D1 -0.77905 0.00002 -0.00959 0.00000 -0.00959 -0.78864 D2 1.30602 0.00005 -0.00865 0.00000 -0.00865 1.29738 D3 -2.86677 0.00000 -0.01131 0.00000 -0.01131 -2.87808 D4 2.36255 0.00002 -0.00959 0.00000 -0.00959 2.35296 D5 -1.83556 0.00005 -0.00865 0.00000 -0.00865 -1.84421 D6 0.27483 0.00000 -0.01131 0.00000 -0.01131 0.26352 D7 -2.35025 0.00003 -0.00959 0.00000 -0.00959 -2.35984 D8 -0.26518 0.00006 -0.00864 0.00000 -0.00864 -0.27382 D9 1.84521 0.00001 -0.01130 0.00000 -0.01130 1.83391 D10 0.79131 0.00003 -0.00958 0.00000 -0.00958 0.78172 D11 2.87638 0.00006 -0.00864 0.00000 -0.00864 2.86774 D12 -1.29642 0.00001 -0.01130 0.00000 -0.01130 -1.30771 D13 1.05726 -0.00003 -0.00079 0.00000 -0.00079 1.05646 D14 -1.05315 0.00003 0.00180 0.00000 0.00180 -1.05136 D15 -3.14097 0.00000 0.00016 0.00000 0.00016 -3.14081 D16 -3.14082 0.00000 0.00016 0.00000 0.00016 -3.14067 D17 1.03195 0.00006 0.00275 0.00000 0.00275 1.03470 D18 -1.05587 0.00003 0.00111 0.00000 0.00111 -1.05476 D19 -1.03044 -0.00006 -0.00251 0.00000 -0.00251 -1.03295 D20 -3.14085 0.00000 0.00008 0.00000 0.00008 -3.14077 D21 1.05452 -0.00003 -0.00156 0.00000 -0.00156 1.05296 D22 1.83631 -0.00005 0.00880 0.00000 0.00880 1.84511 D23 -0.27409 0.00000 0.01139 0.00000 0.01139 -0.26270 D24 -2.36189 -0.00002 0.00975 0.00000 0.00975 -2.35213 D25 -1.30529 -0.00005 0.00880 0.00000 0.00880 -1.29649 D26 2.86749 0.00000 0.01140 0.00000 0.01140 2.87889 D27 0.77970 -0.00002 0.00975 0.00000 0.00975 0.78945 D28 -2.87567 -0.00006 0.00879 0.00000 0.00879 -2.86688 D29 1.29711 0.00000 0.01139 0.00000 0.01139 1.30850 D30 -0.79068 -0.00003 0.00975 0.00000 0.00975 -0.78094 D31 0.26596 -0.00006 0.00879 0.00000 0.00879 0.27474 D32 -1.84445 0.00000 0.01138 0.00000 0.01138 -1.83306 D33 2.35094 -0.00003 0.00974 0.00000 0.00974 2.36069 D34 3.13579 0.00003 0.00419 0.00000 0.00419 3.13999 D35 -1.03700 0.00003 0.00356 0.00000 0.00356 -1.03344 D36 1.02633 0.00001 0.00442 0.00000 0.00442 1.03075 D37 0.88782 0.00002 0.00408 0.00000 0.00408 0.89190 D38 2.99821 0.00002 0.00345 0.00000 0.00345 3.00166 D39 -1.22165 0.00000 0.00431 0.00000 0.00431 -1.21734 D40 -0.89753 0.00000 0.00511 0.00000 0.00511 -0.89242 D41 1.21286 0.00000 0.00448 0.00000 0.00448 1.21734 D42 -3.00700 -0.00002 0.00534 0.00000 0.00534 -3.00166 D43 1.06120 -0.00007 -0.00736 0.00000 -0.00736 1.05384 D44 -3.11147 -0.00007 -0.00780 0.00000 -0.00780 -3.11927 D45 -1.00113 -0.00007 -0.00711 0.00000 -0.00711 -1.00824 D46 -2.98831 0.00000 -0.00622 0.00000 -0.00622 -2.99453 D47 -0.87780 0.00000 -0.00666 0.00000 -0.00666 -0.88446 D48 1.23255 0.00000 -0.00597 0.00000 -0.00597 1.22658 D49 -1.20441 0.00002 -0.00560 0.00000 -0.00560 -1.21000 D50 0.90611 0.00002 -0.00604 0.00000 -0.00604 0.90007 D51 3.01645 0.00002 -0.00535 0.00000 -0.00535 3.01111 D52 3.11651 0.00006 0.00165 0.00000 0.00165 3.11816 D53 -1.05641 0.00007 0.00047 0.00000 0.00047 -1.05594 D54 1.00595 0.00003 0.00106 0.00000 0.00106 1.00701 D55 0.88126 0.00000 0.00000 0.00000 0.00000 0.88127 D56 2.99153 0.00001 -0.00117 0.00000 -0.00117 2.99035 D57 -1.22930 -0.00004 -0.00059 0.00000 -0.00059 -1.22989 D58 -0.90140 0.00000 -0.00042 0.00000 -0.00042 -0.90183 D59 1.20886 0.00001 -0.00160 0.00000 -0.00160 1.20726 D60 -3.01197 -0.00003 -0.00101 0.00000 -0.00101 -3.01298 D61 3.11149 0.00007 0.00789 0.00000 0.00789 3.11938 D62 -1.06118 0.00007 0.00745 0.00000 0.00745 -1.05372 D63 1.00115 0.00007 0.00721 0.00000 0.00721 1.00836 D64 -0.90601 -0.00002 0.00618 0.00000 0.00618 -0.89983 D65 1.20451 -0.00002 0.00574 0.00000 0.00574 1.21026 D66 -3.01634 -0.00002 0.00550 0.00000 0.00550 -3.01084 D67 0.87789 0.00000 0.00676 0.00000 0.00676 0.88465 D68 2.98841 0.00000 0.00633 0.00000 0.00633 2.99473 D69 -1.23245 0.00000 0.00608 0.00000 0.00608 -1.22637 D70 1.05633 -0.00007 -0.00040 0.00000 -0.00040 1.05593 D71 -3.11659 -0.00006 -0.00157 0.00000 -0.00157 -3.11816 D72 -1.00604 -0.00003 -0.00100 0.00000 -0.00100 -1.00704 D73 -1.20890 -0.00001 0.00162 0.00000 0.00162 -1.20728 D74 0.90137 0.00000 0.00045 0.00000 0.00045 0.90182 D75 3.01192 0.00003 0.00102 0.00000 0.00102 3.01294 D76 -2.99156 -0.00001 0.00118 0.00000 0.00118 -2.99038 D77 -0.88130 0.00000 0.00001 0.00000 0.00001 -0.88128 D78 1.22926 0.00004 0.00058 0.00000 0.00058 1.22984 D79 -3.13547 -0.00003 -0.00417 0.00000 -0.00417 -3.13964 D80 -1.02600 -0.00001 -0.00437 0.00000 -0.00437 -1.03037 D81 1.03733 -0.00003 -0.00352 0.00000 -0.00352 1.03381 D82 -0.88761 -0.00002 -0.00404 0.00000 -0.00404 -0.89165 D83 1.22186 0.00000 -0.00425 0.00000 -0.00425 1.21761 D84 -2.99800 -0.00002 -0.00340 0.00000 -0.00340 -3.00139 D85 0.89773 0.00000 -0.00505 0.00000 -0.00505 0.89267 D86 3.00720 0.00002 -0.00526 0.00000 -0.00526 3.00194 D87 -1.21266 0.00000 -0.00441 0.00000 -0.00441 -1.21707 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.039256 0.001800 NO RMS Displacement 0.008960 0.001200 NO Predicted change in Energy=-5.194337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021397 1.340379 0.000006 2 6 0 -3.072132 1.330962 0.032519 3 8 0 -4.275015 1.326763 0.056991 4 6 0 1.029332 1.349782 -0.032578 5 8 0 2.232214 1.353972 -0.057142 6 6 0 -1.011138 -0.710293 -0.032254 7 8 0 -1.004206 -1.913187 -0.056956 8 6 0 -1.031721 3.391041 0.032320 9 8 0 -1.038735 4.593935 0.057086 10 15 0 -1.021337 1.342193 2.550001 11 6 0 -2.229943 2.548155 3.417630 12 1 0 -2.154754 2.471649 4.511069 13 1 0 -1.991904 3.572751 3.101841 14 1 0 -3.253936 2.309003 3.100721 15 6 0 -1.469841 -0.285307 3.453780 16 1 0 -0.743920 -1.057395 3.165696 17 1 0 -1.457945 -0.155499 4.544815 18 1 0 -2.470392 -0.601886 3.129500 19 6 0 0.606316 1.790000 3.453973 20 1 0 0.475446 1.779667 4.544815 21 1 0 1.377420 1.062109 3.168079 22 1 0 0.925038 2.789500 3.128922 23 15 0 -1.021273 1.338665 -2.549991 24 6 0 -0.571232 2.965856 -3.453553 25 1 0 -0.583251 2.836195 -4.544605 26 1 0 -1.296408 3.738607 -3.165371 27 1 0 0.429627 3.281422 -3.129235 28 6 0 -2.649115 0.892252 -3.454315 29 1 0 -3.419714 1.620721 -3.168535 30 1 0 -2.518004 0.902563 -4.545128 31 1 0 -2.968682 -0.107025 -3.129411 32 6 0 0.186432 0.131724 -3.417507 33 1 0 0.111674 0.208544 -4.510955 34 1 0 1.210556 0.369779 -3.100199 35 1 0 -0.052741 -0.892707 -3.102029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.051015 0.000000 3 O 3.254146 1.203139 0.000000 4 C 2.051009 4.102024 5.305153 0.000000 5 O 3.254141 5.305154 6.508287 1.203140 0.000000 6 C 2.050951 2.901485 3.848435 2.899557 3.844625 7 O 3.254110 3.848224 4.605263 3.844846 4.598777 8 C 2.050943 2.899518 3.844582 2.901532 3.848496 9 O 3.254103 3.844775 4.598686 3.848307 4.605379 10 P 2.549996 3.247091 4.098995 3.297729 4.169284 11 C 3.820924 3.694566 4.119225 4.895192 5.780222 12 H 4.786853 4.711704 5.064098 5.660540 6.431426 13 H 3.942937 3.951360 4.419069 4.888153 5.722354 14 H 3.941687 3.225442 3.357333 5.392963 6.401721 15 C 3.843503 4.109098 4.691050 4.590651 5.359014 16 H 3.980943 4.576201 5.274172 4.378114 5.005872 17 H 4.804531 5.017567 5.502140 5.422633 6.088825 18 H 3.957994 3.699903 4.051748 5.104489 6.007876 19 C 3.844671 5.044605 5.965020 3.539600 3.893789 20 H 4.805081 5.757383 6.550768 4.630779 4.944235 21 H 3.983521 5.450003 6.457471 3.232356 3.349315 22 H 3.959631 5.262358 6.214251 3.475449 3.731013 23 P 2.549997 3.297793 4.169332 3.246918 4.098745 24 C 3.843422 4.591305 5.359902 4.108111 4.689679 25 H 4.804470 5.423129 6.089515 5.016796 5.501013 26 H 3.980797 4.379093 5.007265 4.574926 5.272452 27 H 3.957937 5.105223 6.008858 3.698671 4.049955 28 C 3.844817 3.539693 3.893792 5.044660 5.965009 29 H 3.983738 3.232882 3.349920 5.449922 6.457260 30 H 4.805180 4.630922 4.944343 5.757318 6.550600 31 H 3.959817 3.475099 3.730336 5.262773 6.214714 32 C 3.820876 4.894803 5.779685 3.694847 4.119607 33 H 4.786822 5.660353 6.431141 4.711728 5.064103 34 H 3.941439 5.392514 6.401183 3.225453 3.357471 35 H 3.943043 4.887414 5.721280 3.952363 4.420398 6 7 8 9 10 6 C 0.000000 7 O 1.203168 0.000000 8 C 4.101894 5.305051 0.000000 9 O 5.305052 6.508213 1.203169 0.000000 10 P 3.298612 4.170614 3.246014 4.097408 0.000000 11 C 4.899456 5.786083 3.688702 4.110651 1.915164 12 H 5.663426 6.435635 4.708044 5.058415 2.531026 13 H 5.397121 6.406954 3.221325 3.349908 2.494377 14 H 4.895082 5.732286 3.940067 4.403605 2.494497 15 C 3.541674 3.897702 5.041218 5.960737 1.914871 16 H 3.227812 3.344490 5.448804 6.456617 2.492803 17 H 4.632169 4.946883 5.755191 6.547715 2.532389 18 H 3.483943 3.744691 5.254119 6.203703 2.492995 19 C 4.584910 5.351075 4.117548 4.701817 1.914928 20 H 5.418431 6.082996 5.023016 5.509316 2.532000 21 H 4.369067 4.992533 4.589212 5.290546 2.492890 22 H 5.098074 5.998922 3.712102 4.067993 2.493636 23 P 3.246126 4.097567 3.298588 4.170603 5.099993 24 C 5.041119 5.960655 3.541771 3.897920 6.235506 25 H 5.755170 6.547734 4.632194 4.946986 7.263429 26 H 5.448901 6.456811 3.227397 3.343981 6.203543 27 H 5.253654 6.203123 3.484678 3.745853 6.174109 28 C 4.118449 4.703005 4.584379 5.350300 6.237300 29 H 4.590329 5.291985 4.368297 4.991361 6.207370 30 H 5.023742 5.510328 5.417987 6.082338 7.264581 31 H 3.713259 4.069566 5.097531 5.998123 6.176415 32 C 3.688239 4.110059 4.899832 5.786636 6.207664 33 H 4.707837 5.058165 5.663654 6.435999 7.240578 34 H 3.938879 4.402094 4.895763 5.733345 6.152373 35 H 3.221074 3.349497 5.397503 6.407451 6.154543 11 12 13 14 15 11 C 0.000000 12 H 1.098688 0.000000 13 H 1.098263 1.795792 0.000000 14 H 1.098266 1.795478 1.785997 0.000000 15 C 2.933866 3.031134 3.909095 3.168295 0.000000 16 H 3.907905 4.031704 4.795810 4.199648 1.098214 17 H 3.029235 2.718195 4.033253 3.374131 1.098794 18 H 3.172316 3.384521 4.202060 3.014639 1.098399 19 C 2.936067 3.034074 3.170638 3.910972 2.935529 20 H 3.029893 2.719913 3.374187 4.034092 3.039510 21 H 3.909434 4.033197 4.202387 4.796743 3.162918 22 H 3.177343 3.390645 3.020392 4.206602 3.910936 23 P 6.207757 7.240649 6.154386 6.152794 6.235685 24 C 7.080887 8.135539 6.734971 7.112444 7.686925 25 H 8.135832 9.198247 7.809927 8.115510 8.631569 26 H 6.754597 7.827495 6.307866 6.718600 7.748234 27 H 7.104396 8.106109 6.691412 7.302505 7.724353 28 C 7.081056 8.135492 7.113381 6.733608 7.106272 29 H 6.756720 7.829465 6.720616 6.309103 7.161704 30 H 8.136121 9.198298 8.116823 7.808884 8.154275 31 H 7.103482 8.104873 7.302284 6.688281 6.754014 32 C 7.641800 8.591782 7.686854 7.685309 7.080377 33 H 8.591822 9.573675 8.584730 8.583523 8.135237 34 H 7.685340 8.583389 7.679849 7.883126 7.111139 35 H 7.686722 8.584673 7.885979 7.679368 6.734667 16 17 18 19 20 16 H 0.000000 17 H 1.795889 0.000000 18 H 1.785918 1.796504 0.000000 19 C 3.164475 3.039092 3.910567 0.000000 20 H 3.381974 2.735484 4.043869 1.098713 0.000000 21 H 2.998731 3.378945 4.192377 1.098254 1.795508 22 H 4.193492 4.044302 4.799004 1.098290 1.796287 23 P 6.203798 7.263572 6.174326 6.237012 7.264359 24 C 7.747957 8.631513 7.724777 7.105151 8.153310 25 H 8.639132 9.609000 8.618213 8.153946 9.211658 26 H 7.961740 8.639278 7.735860 7.157733 8.150085 27 H 7.734902 8.617795 7.915930 6.752346 7.819744 28 C 7.159290 8.154921 6.753592 7.689487 8.633450 29 H 7.379340 8.154708 6.745846 7.752108 8.642529 30 H 8.151418 9.212507 7.820840 8.633338 9.610261 31 H 6.743971 7.821663 6.298186 7.727888 8.620636 32 C 6.754119 8.135419 7.103534 7.081201 8.136204 33 H 7.827235 9.198000 8.105579 8.135462 9.198245 34 H 6.717011 8.114373 7.300867 6.733446 7.808611 35 H 6.307870 7.809756 6.690408 7.114241 8.117560 21 22 23 24 25 21 H 0.000000 22 H 1.786075 0.000000 23 P 6.206974 6.176010 0.000000 24 C 7.160134 6.752696 1.914866 0.000000 25 H 8.153349 7.820495 2.532380 1.098795 0.000000 26 H 7.377370 6.741940 2.492813 1.098213 1.795892 27 H 6.743873 6.296979 2.492978 1.098400 1.796503 28 C 7.752286 7.727427 1.914930 2.935546 3.038987 29 H 7.967259 7.739566 2.492924 3.162985 3.378827 30 H 8.642531 8.620099 2.531988 3.039513 2.735362 31 H 7.740404 7.919447 2.493622 3.910938 4.044206 32 C 6.756775 7.103876 1.915162 2.933882 3.029344 33 H 7.829320 8.104975 2.531032 3.031044 2.718198 34 H 6.308603 6.688686 2.494500 3.168477 3.374501 35 H 6.721675 7.303386 2.494358 3.909081 4.033259 26 27 28 29 30 26 H 0.000000 27 H 1.785923 0.000000 28 C 3.164656 3.910558 0.000000 29 H 2.998980 4.192481 1.098253 0.000000 30 H 3.382185 4.043792 1.098713 1.795505 0.000000 31 H 4.193648 4.798966 1.098289 1.786076 1.796283 32 C 3.907940 3.172199 2.935998 3.909398 3.029802 33 H 4.031704 3.384202 3.034122 4.033241 2.719933 34 H 4.199776 3.014690 3.910937 4.796761 4.034084 35 H 4.795810 4.201996 3.170385 4.202172 3.373878 31 32 33 34 35 31 H 0.000000 32 C 3.177223 0.000000 33 H 3.390699 1.098689 0.000000 34 H 4.206450 1.098264 1.795486 0.000000 35 H 3.020059 1.098266 1.795789 1.785999 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 0.000035 -0.000051 2 6 0 -0.050714 1.756265 -1.058232 3 8 0 -0.085870 2.787013 -1.677801 4 6 0 0.050775 -1.756195 1.058115 5 8 0 0.086025 -2.786946 1.677676 6 6 0 0.051370 -1.058176 -1.756170 7 8 0 0.087292 -1.679620 -2.785795 8 6 0 -0.051433 1.058297 1.756025 9 8 0 -0.087420 1.679811 2.785608 10 15 0 -2.549805 -0.030732 -0.007143 11 6 0 -3.439328 1.613986 0.406988 12 1 0 -4.531296 1.496668 0.376046 13 1 0 -3.130948 1.937965 1.410044 14 1 0 -3.129356 2.375037 -0.321646 15 6 0 -3.442409 -0.489876 -1.637841 16 1 0 -3.140712 -1.505076 -1.928393 17 1 0 -4.534452 -0.447180 -1.523962 18 1 0 -3.124140 0.211493 -2.420955 19 6 0 -3.443342 -1.210757 1.207798 20 1 0 -4.535165 -1.117174 1.128203 21 1 0 -3.143843 -2.242168 0.978336 22 1 0 -3.124750 -0.968812 2.230638 23 15 0 2.549798 0.030697 0.007221 24 6 0 3.442202 0.488359 1.638439 25 1 0 4.534259 0.445845 1.524623 26 1 0 3.140408 1.503258 1.929942 27 1 0 3.123907 -0.213794 2.420841 28 6 0 3.443674 1.211601 -1.206619 29 1 0 3.144288 2.242876 -0.976401 30 1 0 4.535470 1.117800 -1.126919 31 1 0 3.125218 0.970498 -2.229700 32 6 0 3.439209 -1.613751 -0.408214 33 1 0 4.531187 -1.496642 -0.376781 34 1 0 3.128851 -2.375479 0.319544 35 1 0 3.131129 -1.936667 -1.411708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312976 0.2424196 0.2423456 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.3819242109 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.574745452 A.U. after 13 cycles Convg = 0.5018D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000439 -0.000000696 -0.000000186 2 6 0.000316435 0.000058301 0.000101832 3 8 -0.000288122 0.000004318 -0.000011842 4 6 -0.000316586 -0.000057773 -0.000102571 5 8 0.000288188 -0.000004709 0.000012120 6 6 -0.000086075 0.000180028 0.000047708 7 8 0.000013621 -0.000235842 0.000006498 8 6 0.000085659 -0.000178002 -0.000047722 9 8 -0.000013805 0.000234739 -0.000006500 10 15 0.000010546 -0.000198767 -0.000492862 11 6 0.000283321 -0.000152921 0.000067881 12 1 -0.000103390 0.000110809 0.000148249 13 1 0.000036248 0.000021142 0.000012189 14 1 -0.000007568 -0.000081451 -0.000129459 15 6 0.000034574 0.000172015 -0.000017683 16 1 0.000065037 -0.000031941 0.000007156 17 1 -0.000109068 -0.000054361 0.000054033 18 1 -0.000037127 0.000013898 0.000025341 19 6 -0.000211759 -0.000109540 0.000079537 20 1 0.000102154 0.000113966 0.000069804 21 1 0.000025453 -0.000011381 -0.000083369 22 1 -0.000019402 0.000112717 -0.000039508 23 15 -0.000011026 0.000190529 0.000494392 24 6 -0.000033703 -0.000171436 0.000015881 25 1 0.000109281 0.000054886 -0.000053672 26 1 -0.000065104 0.000030994 -0.000007294 27 1 0.000036566 -0.000011567 -0.000025647 28 6 0.000210586 0.000109863 -0.000078578 29 1 -0.000024668 0.000012542 0.000084915 30 1 -0.000102384 -0.000113281 -0.000070460 31 1 0.000018237 -0.000112982 0.000039588 32 6 -0.000283985 0.000152434 -0.000068869 33 1 0.000103940 -0.000109660 -0.000146909 34 1 0.000008801 0.000082232 0.000128677 35 1 -0.000034436 -0.000019105 -0.000012668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494392 RMS 0.000132693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301839 RMS 0.000086737 Search for a local minimum. Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 9 Eigenvalues --- 0.00002 0.00172 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00240 0.00292 0.02301 0.02401 Eigenvalues --- 0.02458 0.04389 0.05382 0.05520 0.05521 Eigenvalues --- 0.05524 0.05530 0.05542 0.05777 0.05863 Eigenvalues --- 0.05874 0.05874 0.05879 0.06277 0.06421 Eigenvalues --- 0.06421 0.07741 0.08472 0.10137 0.12543 Eigenvalues --- 0.13222 0.13258 0.13420 0.13476 0.13644 Eigenvalues --- 0.15471 0.15471 0.15492 0.15639 0.15818 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16024 0.16149 Eigenvalues --- 0.16401 0.17834 0.20617 0.20681 0.21184 Eigenvalues --- 0.21296 0.21296 0.21296 0.21297 0.22803 Eigenvalues --- 0.24788 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25027 0.34828 0.37218 0.37223 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37351 0.37874 0.57893 Eigenvalues --- 0.61931 0.61931 0.62969 1.292411000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.20847145D-05. Quartic linear search produced a step of 0.08635. Iteration 1 RMS(Cart)= 0.05102216 RMS(Int)= 0.00065735 Iteration 2 RMS(Cart)= 0.00091774 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87586 -0.00003 0.00000 0.00041 0.00041 3.87626 R2 3.87585 -0.00003 0.00000 0.00040 0.00040 3.87625 R3 3.87574 0.00005 0.00000 -0.00139 -0.00138 3.87435 R4 3.87572 0.00006 0.00000 -0.00141 -0.00140 3.87432 R5 4.81879 -0.00030 -0.00001 0.00975 0.00973 4.82852 R6 4.81880 -0.00030 -0.00001 0.00977 0.00975 4.82855 R7 2.27360 0.00029 0.00000 -0.00085 -0.00085 2.27275 R8 2.27361 0.00029 0.00000 -0.00085 -0.00085 2.27276 R9 2.27366 0.00024 0.00000 -0.00058 -0.00058 2.27308 R10 2.27366 0.00023 0.00000 -0.00057 -0.00057 2.27309 R11 3.61914 -0.00014 0.00000 0.00245 0.00245 3.62158 R12 3.61858 -0.00003 0.00000 0.00119 0.00119 3.61977 R13 3.61869 -0.00007 0.00000 0.00140 0.00140 3.62009 R14 2.07622 0.00013 0.00000 -0.00096 -0.00095 2.07526 R15 2.07542 0.00002 0.00000 0.00021 0.00021 2.07563 R16 2.07542 0.00007 0.00000 -0.00030 -0.00030 2.07513 R17 2.07532 0.00006 0.00000 -0.00021 -0.00021 2.07511 R18 2.07642 0.00004 0.00000 -0.00013 -0.00013 2.07629 R19 2.07567 0.00003 0.00000 0.00013 0.00013 2.07580 R20 2.07627 0.00006 0.00000 -0.00032 -0.00032 2.07594 R21 2.07540 0.00004 0.00000 -0.00002 -0.00002 2.07538 R22 2.07547 0.00011 0.00000 -0.00064 -0.00063 2.07483 R23 3.61857 -0.00003 0.00000 0.00114 0.00114 3.61971 R24 3.61869 -0.00007 0.00000 0.00139 0.00139 3.62008 R25 3.61913 -0.00014 0.00000 0.00245 0.00244 3.62157 R26 2.07642 0.00004 0.00000 -0.00013 -0.00013 2.07630 R27 2.07532 0.00006 0.00000 -0.00021 -0.00021 2.07512 R28 2.07568 0.00003 0.00000 0.00013 0.00013 2.07580 R29 2.07540 0.00004 0.00000 -0.00003 -0.00003 2.07537 R30 2.07627 0.00006 0.00000 -0.00033 -0.00033 2.07594 R31 2.07547 0.00011 0.00000 -0.00064 -0.00064 2.07483 R32 2.07622 0.00013 0.00000 -0.00094 -0.00094 2.07528 R33 2.07542 0.00007 0.00000 -0.00031 -0.00031 2.07511 R34 2.07542 0.00002 0.00000 0.00024 0.00024 2.07566 A1 1.57146 0.00000 0.00000 -0.00005 -0.00005 1.57141 A2 1.57010 0.00000 0.00000 0.00006 0.00007 1.57017 A3 1.55497 -0.00013 0.00000 0.00178 0.00178 1.55675 A4 1.58669 0.00013 0.00000 -0.00174 -0.00174 1.58495 A5 1.57013 0.00000 0.00000 0.00005 0.00005 1.57018 A6 1.57150 0.00000 0.00000 -0.00007 -0.00007 1.57143 A7 1.58666 0.00013 0.00000 -0.00179 -0.00179 1.58487 A8 1.55486 -0.00013 0.00000 0.00175 0.00175 1.55661 A9 1.58724 -0.00011 0.00000 0.00143 0.00142 1.58866 A10 1.55439 0.00011 0.00000 -0.00146 -0.00145 1.55294 A11 1.55433 0.00011 0.00000 -0.00143 -0.00142 1.55291 A12 1.58722 -0.00011 0.00000 0.00146 0.00145 1.58868 A13 2.04144 0.00001 -0.00001 0.00439 0.00439 2.04583 A14 2.06164 0.00003 0.00000 -0.00300 -0.00302 2.05862 A15 2.06264 -0.00002 0.00000 -0.00097 -0.00101 2.06163 A16 1.74524 -0.00005 0.00000 0.00208 0.00209 1.74733 A17 1.74699 -0.00003 0.00000 0.00345 0.00345 1.75044 A18 1.74674 0.00004 0.00001 -0.00586 -0.00586 1.74087 A19 1.94317 0.00030 0.00001 -0.00623 -0.00622 1.93695 A20 1.89696 -0.00003 0.00000 0.00085 0.00084 1.89780 A21 1.89711 -0.00025 -0.00001 0.00541 0.00540 1.90251 A22 1.91377 -0.00009 0.00000 0.00070 0.00070 1.91447 A23 1.91327 0.00000 0.00000 -0.00049 -0.00048 1.91279 A24 1.89891 0.00007 0.00000 -0.00008 -0.00009 1.89883 A25 1.89537 -0.00002 0.00000 -0.00060 -0.00060 1.89476 A26 1.94518 0.00013 0.00000 -0.00151 -0.00151 1.94367 A27 1.89545 -0.00003 0.00000 0.00097 0.00097 1.89642 A28 1.91385 -0.00003 0.00000 -0.00042 -0.00042 1.91343 A29 1.89868 0.00002 0.00000 -0.00114 -0.00114 1.89755 A30 1.91458 -0.00008 0.00000 0.00268 0.00267 1.91726 A31 1.94469 0.00023 0.00001 -0.00393 -0.00392 1.94077 A32 1.89538 -0.00006 0.00000 0.00038 0.00038 1.89575 A33 1.89628 -0.00013 0.00000 0.00314 0.00314 1.89942 A34 1.91330 -0.00001 0.00000 -0.00210 -0.00211 1.91120 A35 1.91449 -0.00007 0.00000 0.00244 0.00244 1.91693 A36 1.89902 0.00004 0.00000 0.00017 0.00016 1.89918 A37 2.06157 0.00003 0.00000 -0.00293 -0.00294 2.05862 A38 2.06277 -0.00002 0.00000 -0.00090 -0.00094 2.06183 A39 2.04140 0.00001 -0.00001 0.00426 0.00426 2.04566 A40 1.74675 0.00004 0.00001 -0.00576 -0.00577 1.74099 A41 1.74526 -0.00005 0.00000 0.00214 0.00215 1.74741 A42 1.74694 -0.00003 0.00000 0.00327 0.00327 1.75020 A43 1.94518 0.00013 0.00000 -0.00153 -0.00153 1.94365 A44 1.89538 -0.00002 0.00000 -0.00055 -0.00055 1.89483 A45 1.89543 -0.00002 0.00000 0.00090 0.00089 1.89633 A46 1.91386 -0.00003 0.00000 -0.00040 -0.00040 1.91346 A47 1.91458 -0.00009 0.00000 0.00267 0.00267 1.91725 A48 1.89869 0.00002 0.00000 -0.00111 -0.00111 1.89758 A49 1.89542 -0.00007 0.00000 0.00045 0.00045 1.89587 A50 1.94467 0.00023 0.00001 -0.00394 -0.00394 1.94073 A51 1.89626 -0.00012 0.00000 0.00310 0.00310 1.89936 A52 1.91330 -0.00001 0.00000 -0.00210 -0.00210 1.91120 A53 1.89902 0.00004 0.00000 0.00017 0.00017 1.89919 A54 1.91448 -0.00007 0.00000 0.00241 0.00241 1.91690 A55 1.94318 0.00030 0.00001 -0.00620 -0.00619 1.93699 A56 1.89712 -0.00025 -0.00001 0.00542 0.00541 1.90253 A57 1.89694 -0.00003 0.00000 0.00079 0.00078 1.89772 A58 1.91329 0.00000 0.00000 -0.00044 -0.00043 1.91285 A59 1.91376 -0.00009 0.00000 0.00067 0.00067 1.91443 A60 1.89892 0.00007 0.00000 -0.00008 -0.00009 1.89883 A61 3.13710 0.00005 0.00000 -0.00057 -0.00057 3.13654 A62 3.14612 -0.00005 0.00000 0.00058 0.00058 3.14670 A63 3.14640 -0.00002 0.00000 0.00015 0.00015 3.14655 A64 3.13676 0.00002 0.00000 -0.00015 -0.00015 3.13661 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 A68 3.14020 0.00000 0.00000 -0.00008 -0.00008 3.14012 A69 3.14017 0.00000 0.00000 -0.00007 -0.00007 3.14010 A70 3.14258 0.00003 0.00000 -0.00045 -0.00045 3.14213 A71 3.14260 0.00004 0.00000 -0.00047 -0.00046 3.14214 D1 -0.78864 0.00003 0.00006 -0.05471 -0.05465 -0.84329 D2 1.29738 0.00000 0.00005 -0.05042 -0.05037 1.24701 D3 -2.87808 0.00007 0.00007 -0.06280 -0.06273 -2.94081 D4 2.35296 0.00003 0.00006 -0.05471 -0.05465 2.29831 D5 -1.84421 0.00000 0.00005 -0.05042 -0.05037 -1.89458 D6 0.26352 0.00007 0.00007 -0.06280 -0.06273 0.20079 D7 -2.35984 0.00003 0.00006 -0.05467 -0.05461 -2.41445 D8 -0.27382 0.00000 0.00005 -0.05038 -0.05033 -0.32415 D9 1.83391 0.00007 0.00007 -0.06276 -0.06269 1.77122 D10 0.78172 0.00003 0.00006 -0.05465 -0.05459 0.72713 D11 2.86774 0.00000 0.00005 -0.05036 -0.05031 2.81743 D12 -1.30771 0.00007 0.00007 -0.06274 -0.06267 -1.37039 D13 1.05646 0.00003 0.00000 -0.00338 -0.00338 1.05309 D14 -1.05136 -0.00004 -0.00001 0.00870 0.00869 -1.04266 D15 -3.14081 0.00000 0.00000 0.00093 0.00093 -3.13988 D16 -3.14067 0.00000 0.00000 0.00092 0.00092 -3.13975 D17 1.03470 -0.00008 -0.00002 0.01300 0.01299 1.04769 D18 -1.05476 -0.00003 -0.00001 0.00523 0.00522 -1.04953 D19 -1.03295 0.00008 0.00002 -0.01148 -0.01146 -1.04441 D20 -3.14077 0.00000 0.00000 0.00060 0.00060 -3.14016 D21 1.05296 0.00004 0.00001 -0.00717 -0.00716 1.04580 D22 1.84511 0.00000 -0.00005 0.05132 0.05126 1.89637 D23 -0.26270 -0.00007 -0.00007 0.06342 0.06335 -0.19935 D24 -2.35213 -0.00003 -0.00006 0.05564 0.05558 -2.29655 D25 -1.29649 0.00000 -0.00005 0.05132 0.05126 -1.24523 D26 2.87889 -0.00007 -0.00007 0.06342 0.06335 2.94224 D27 0.78945 -0.00003 -0.00006 0.05565 0.05559 0.84504 D28 -2.86688 0.00000 -0.00005 0.05127 0.05122 -2.81566 D29 1.30850 -0.00007 -0.00007 0.06338 0.06331 1.37181 D30 -0.78094 -0.00003 -0.00006 0.05560 0.05554 -0.72539 D31 0.27474 0.00000 -0.00005 0.05126 0.05121 0.32595 D32 -1.83306 -0.00007 -0.00007 0.06336 0.06329 -1.76977 D33 2.36069 -0.00003 -0.00006 0.05558 0.05553 2.41621 D34 3.13999 -0.00001 -0.00003 0.02463 0.02460 -3.11860 D35 -1.03344 0.00004 -0.00002 0.02215 0.02212 -1.01132 D36 1.03075 -0.00003 -0.00003 0.02559 0.02557 1.05632 D37 0.89190 -0.00002 -0.00002 0.02406 0.02403 0.91593 D38 3.00166 0.00003 -0.00002 0.02158 0.02155 3.02321 D39 -1.21734 -0.00004 -0.00003 0.02503 0.02500 -1.19234 D40 -0.89242 -0.00005 -0.00003 0.02894 0.02891 -0.86352 D41 1.21734 0.00001 -0.00003 0.02645 0.02643 1.24377 D42 -3.00166 -0.00007 -0.00003 0.02990 0.02988 -2.97178 D43 1.05384 0.00002 0.00004 -0.04609 -0.04604 1.00780 D44 -3.11927 0.00006 0.00005 -0.04796 -0.04790 3.11601 D45 -1.00824 0.00002 0.00004 -0.04494 -0.04489 -1.05312 D46 -2.99453 0.00002 0.00004 -0.04060 -0.04056 -3.03509 D47 -0.88446 0.00005 0.00004 -0.04247 -0.04243 -0.92689 D48 1.22658 0.00001 0.00004 -0.03945 -0.03941 1.18717 D49 -1.21000 -0.00001 0.00003 -0.03784 -0.03782 -1.24782 D50 0.90007 0.00002 0.00004 -0.03971 -0.03968 0.86039 D51 3.01111 -0.00002 0.00003 -0.03669 -0.03667 2.97444 D52 3.11816 -0.00007 -0.00001 0.00990 0.00988 3.12804 D53 -1.05594 0.00002 0.00000 0.00508 0.00507 -1.05087 D54 1.00701 -0.00004 -0.00001 0.00726 0.00725 1.01426 D55 0.88127 -0.00005 0.00000 0.00196 0.00196 0.88322 D56 2.99035 0.00004 0.00001 -0.00286 -0.00286 2.98750 D57 -1.22989 -0.00002 0.00000 -0.00068 -0.00068 -1.23056 D58 -0.90183 0.00000 0.00000 0.00034 0.00034 -0.90149 D59 1.20726 0.00009 0.00001 -0.00449 -0.00447 1.20279 D60 -3.01298 0.00003 0.00001 -0.00231 -0.00229 -3.01527 D61 3.11938 -0.00006 -0.00005 0.04850 0.04845 -3.11536 D62 -1.05372 -0.00002 -0.00004 0.04669 0.04664 -1.00709 D63 1.00836 -0.00002 -0.00004 0.04555 0.04550 1.05386 D64 -0.89983 -0.00002 -0.00004 0.04048 0.04045 -0.85938 D65 1.21026 0.00001 -0.00003 0.03866 0.03864 1.24889 D66 -3.01084 0.00001 -0.00003 0.03753 0.03750 -2.97334 D67 0.88465 -0.00005 -0.00004 0.04309 0.04304 0.92769 D68 2.99473 -0.00002 -0.00004 0.04127 0.04123 3.03596 D69 -1.22637 -0.00001 -0.00004 0.04013 0.04010 -1.18627 D70 1.05593 -0.00003 0.00000 -0.00469 -0.00469 1.05124 D71 -3.11816 0.00006 0.00001 -0.00947 -0.00946 -3.12762 D72 -1.00704 0.00003 0.00001 -0.00690 -0.00689 -1.01393 D73 -1.20728 -0.00009 -0.00001 0.00465 0.00463 -1.20265 D74 0.90182 0.00000 0.00000 -0.00013 -0.00014 0.90168 D75 3.01294 -0.00003 -0.00001 0.00244 0.00243 3.01537 D76 -2.99038 -0.00004 -0.00001 0.00297 0.00297 -2.98742 D77 -0.88128 0.00005 0.00000 -0.00181 -0.00181 -0.88309 D78 1.22984 0.00002 0.00000 0.00076 0.00076 1.23060 D79 -3.13964 0.00001 0.00003 -0.02454 -0.02452 3.11903 D80 -1.03037 0.00003 0.00003 -0.02543 -0.02541 -1.05578 D81 1.03381 -0.00004 0.00002 -0.02201 -0.02198 1.01182 D82 -0.89165 0.00002 0.00002 -0.02391 -0.02388 -0.91554 D83 1.21761 0.00004 0.00003 -0.02480 -0.02477 1.19284 D84 -3.00139 -0.00003 0.00002 -0.02137 -0.02135 -3.02274 D85 0.89267 0.00005 0.00003 -0.02872 -0.02868 0.86399 D86 3.00194 0.00007 0.00003 -0.02960 -0.02957 2.97236 D87 -1.21707 -0.00001 0.00003 -0.02618 -0.02615 -1.24322 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.222633 0.001800 NO RMS Displacement 0.051032 0.001200 NO Predicted change in Energy=-1.041420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021478 1.340505 0.000010 2 6 0 -3.070851 1.256852 0.024873 3 8 0 -4.272419 1.209219 0.045526 4 6 0 1.027887 1.424149 -0.024914 5 8 0 2.229455 1.471785 -0.045665 6 6 0 -0.936979 -0.707750 -0.030107 7 8 0 -0.886900 -1.909338 -0.053734 8 6 0 -1.106006 3.388739 0.030182 9 8 0 -1.156124 4.590329 0.053871 10 15 0 -1.026721 1.348405 2.555138 11 6 0 -2.212884 2.576575 3.425441 12 1 0 -2.115329 2.510614 4.517292 13 1 0 -1.971802 3.595364 3.093207 14 1 0 -3.245601 2.344250 3.133269 15 6 0 -1.500971 -0.273597 3.456987 16 1 0 -0.813905 -1.066933 3.133904 17 1 0 -1.442940 -0.156675 4.547932 18 1 0 -2.522846 -0.551867 3.165502 19 6 0 0.611848 1.755463 3.460225 20 1 0 0.477726 1.740625 4.550448 21 1 0 1.365468 1.009888 3.173326 22 1 0 0.956050 2.747915 3.140742 23 15 0 -1.015951 1.332639 -2.555129 24 6 0 -0.538704 2.953776 -3.456891 25 1 0 -0.597465 2.837139 -4.547830 26 1 0 -1.223891 3.748560 -3.133365 27 1 0 0.483919 3.229721 -3.165814 28 6 0 -2.654819 0.927991 -3.460748 29 1 0 -3.407429 1.674794 -3.174403 30 1 0 -2.520204 0.942292 -4.550914 31 1 0 -3.000667 -0.063845 -3.141143 32 6 0 0.168260 0.102298 -3.425018 33 1 0 0.071422 0.168591 -4.516920 34 1 0 1.201269 0.332477 -3.132206 35 1 0 -0.075095 -0.916060 -3.093074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.051230 0.000000 3 O 3.253909 1.202689 0.000000 4 C 2.051223 4.102453 5.305130 0.000000 5 O 3.253903 5.305131 6.507812 1.202691 0.000000 6 C 2.050219 2.901050 3.847811 2.899262 3.844076 7 O 3.253072 3.847152 4.604019 3.844395 4.598230 8 C 2.050200 2.899239 3.844050 2.901060 3.847826 9 O 3.253058 3.844358 4.598181 3.847182 4.604060 10 P 2.555145 3.254089 4.105129 3.299063 4.169182 11 C 3.831566 3.747218 4.187502 4.871923 5.744869 12 H 4.792859 4.760963 5.132578 5.629551 6.385679 13 H 3.944029 4.011386 4.502764 4.840969 5.657974 14 H 3.971340 3.297742 3.446274 5.392903 6.390858 15 C 3.845248 4.072617 4.638722 4.626132 5.406572 16 H 3.957289 4.489973 5.165294 4.424457 5.081023 17 H 4.806534 5.010610 5.490290 5.432762 6.102418 18 H 3.981899 3.665423 3.987064 5.166343 6.082033 19 C 3.848770 5.060883 5.984532 3.525486 3.871485 20 H 4.807722 5.771245 6.568150 4.619173 4.925960 21 H 3.984564 5.445610 6.450475 3.242578 3.364778 22 H 3.969334 5.305454 6.267761 3.432039 3.661046 23 P 2.555157 3.299207 4.169319 3.253865 4.104805 24 C 3.845241 4.627526 5.408422 4.070925 4.636320 25 H 4.806511 5.433650 6.103632 5.009499 5.488639 26 H 3.956986 4.426549 5.084006 4.487299 5.161704 27 H 3.982185 5.168083 6.084232 3.663502 3.984039 28 C 3.849002 3.525731 3.871650 5.060974 5.984533 29 H 3.985149 3.243967 3.366438 5.445561 6.450169 30 H 4.807875 4.619522 4.926334 5.771119 6.567868 31 H 3.969412 3.431155 3.659632 5.306059 6.268518 32 C 3.831377 4.870993 5.743655 3.747927 4.188561 33 H 4.792752 5.629038 6.384964 4.761237 5.132985 34 H 3.970832 5.391903 6.389672 3.298041 3.447017 35 H 3.943970 4.839183 5.655541 4.013323 4.505492 6 7 8 9 10 6 C 0.000000 7 O 1.202863 0.000000 8 C 4.100418 5.303270 0.000000 9 O 5.303274 6.506130 1.202868 0.000000 10 P 3.304439 4.175961 3.247253 4.096724 0.000000 11 C 4.935133 5.829778 3.662318 4.066870 1.916459 12 H 5.694314 6.476055 4.682306 5.016713 2.527023 13 H 5.416894 6.432883 3.189736 3.300431 2.496301 14 H 4.965017 5.814935 3.911263 4.346663 2.499875 15 C 3.558989 3.921466 5.031074 5.946251 1.915500 16 H 3.186710 3.297879 5.437962 6.450452 2.492814 17 H 4.638763 4.955435 5.752699 6.543156 2.531745 18 H 3.570881 3.857788 5.231256 6.163794 2.494388 19 C 4.544085 5.293857 4.169389 4.771314 1.915669 20 H 5.383067 6.031826 5.065302 5.568615 2.529517 21 H 4.302734 4.899893 4.652577 5.376708 2.493855 22 H 5.057614 5.940635 3.786596 4.169477 2.496585 23 P 3.247331 4.096833 3.304466 4.176012 5.110302 24 C 5.030730 5.945805 3.559593 3.922367 6.241784 25 H 5.752507 6.542914 4.639081 4.955949 7.269989 26 H 5.437943 6.450542 3.186125 3.297217 6.177271 27 H 5.230228 6.162314 3.573169 3.861006 6.208919 28 C 4.170842 4.773229 4.543203 5.292575 6.246466 29 H 4.654700 5.379372 4.301572 4.898007 6.213046 30 H 5.066254 5.569929 5.382518 6.030998 7.272647 31 H 3.788400 4.172045 5.056420 5.939006 6.191812 32 C 3.661031 4.065169 4.935874 5.830873 6.224389 33 H 4.681489 5.015596 5.694895 6.476941 7.253405 34 H 3.908606 4.343176 4.966382 5.817017 6.192086 35 H 3.188731 3.298972 5.417454 6.433678 6.159196 11 12 13 14 15 11 C 0.000000 12 H 1.098183 0.000000 13 H 1.098376 1.795912 0.000000 14 H 1.098109 1.794634 1.785905 0.000000 15 C 2.937907 3.041959 3.914445 3.162539 0.000000 16 H 3.913731 4.050471 4.804102 4.189191 1.098101 17 H 3.053434 2.750905 4.058782 3.391973 1.098726 18 H 3.154488 3.372268 4.184304 2.985114 1.098466 19 C 2.941862 3.020785 3.192990 3.915800 2.929352 20 H 3.033783 2.705165 3.400558 4.029383 3.027869 21 H 3.914419 4.021737 4.222378 4.800426 3.153453 22 H 3.186307 3.374103 3.048401 4.221004 3.907237 23 P 6.224729 7.253647 6.159324 6.192945 6.241857 24 C 7.093071 8.140622 6.735665 7.150456 7.690488 25 H 8.139442 9.197117 7.800586 8.139708 8.635398 26 H 6.735695 7.801264 6.273199 6.732763 7.725753 27 H 7.151503 8.142685 6.733469 7.373726 7.750776 28 C 7.094556 8.151371 7.108847 6.770219 7.115493 29 H 6.767428 7.844124 6.710629 6.345162 7.169808 30 H 8.147856 9.211727 8.110001 7.844638 8.163560 31 H 7.121268 8.127933 7.301746 6.725114 6.769669 32 C 7.662942 8.607848 7.698612 7.726055 7.091518 33 H 8.607993 9.585611 8.592529 8.617513 8.139481 34 H 7.726264 8.617362 7.711717 7.942170 7.147510 35 H 7.698031 8.591991 7.887998 7.710323 6.734180 16 17 18 19 20 16 H 0.000000 17 H 1.795475 0.000000 18 H 1.785153 1.798190 0.000000 19 C 3.178865 3.010238 3.903453 0.000000 20 H 3.399602 2.699762 4.022068 1.098542 0.000000 21 H 3.010715 3.337299 4.190241 1.098242 1.794025 22 H 4.205455 4.021440 4.794986 1.097954 1.797413 23 P 6.177690 7.270065 6.208680 6.246038 7.272327 24 C 7.725310 8.635377 7.751286 7.113805 8.162251 25 H 8.619609 9.613045 8.642218 8.170765 9.226973 26 H 7.914273 8.619812 7.736709 7.128660 8.122085 27 H 7.735117 8.641894 7.964082 6.789271 7.858635 28 C 7.131487 8.172154 6.790772 7.697772 8.640166 29 H 7.351065 8.176059 6.777528 7.757537 8.647085 30 H 8.124337 9.228067 7.859745 8.639985 9.615597 31 H 6.720441 7.845828 6.343521 7.741978 8.632260 32 C 6.734330 8.138241 7.148771 7.094808 8.147879 33 H 7.800348 9.196229 8.140571 8.151384 9.211598 34 H 6.729295 8.137299 7.369683 6.769967 7.844078 35 H 6.272468 7.799528 6.730074 7.110180 8.110919 21 22 23 24 25 21 H 0.000000 22 H 1.785896 0.000000 23 P 6.212127 6.191505 0.000000 24 C 7.166893 6.767971 1.915470 0.000000 25 H 8.173629 7.844457 2.531701 1.098729 0.000000 26 H 7.347071 6.716982 2.492844 1.098104 1.795497 27 H 6.774178 6.342531 2.494287 1.098467 1.798188 28 C 7.757599 7.741457 1.915666 2.929464 3.009867 29 H 7.969712 7.750651 2.493941 3.153598 3.336652 30 H 8.646785 8.631696 2.529487 3.028084 2.699515 31 H 7.751681 7.938746 2.496533 3.907300 4.021176 32 C 6.767213 7.122436 1.916455 2.937982 3.053915 33 H 7.843610 8.128669 2.527056 3.041902 2.751275 34 H 6.343941 6.726392 2.499881 3.162931 3.393047 35 H 6.712099 7.304001 2.496245 3.914451 4.059026 26 27 28 29 30 26 H 0.000000 27 H 1.785178 0.000000 28 C 3.179676 3.903412 0.000000 29 H 3.011649 4.190521 1.098239 0.000000 30 H 3.400737 4.021888 1.098539 1.794021 0.000000 31 H 4.206117 4.794844 1.097951 1.785896 1.797389 32 C 3.913869 3.153981 2.941568 3.914218 3.033326 33 H 4.050708 3.371373 3.020692 4.021617 2.704865 34 H 4.189394 2.984919 3.915609 4.800385 4.029139 35 H 4.804168 4.183932 3.192285 4.221799 3.399607 31 32 33 34 35 31 H 0.000000 32 C 3.185952 0.000000 33 H 3.374095 1.098191 0.000000 34 H 4.220594 1.098102 1.794671 0.000000 35 H 3.047549 1.098391 1.795905 1.785912 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000008 0.000099 -0.000034 2 6 0 -0.043166 1.632966 -1.240771 3 8 0 -0.074560 2.591059 -1.967086 4 6 0 0.043212 -1.632766 1.240691 5 8 0 0.074705 -2.590856 1.967009 6 6 0 0.051794 -1.240037 -1.631836 7 8 0 0.088145 -1.967886 -2.588806 8 6 0 -0.051864 1.240245 1.631734 9 8 0 -0.088278 1.968127 2.588684 10 15 0 -2.555020 -0.025579 -0.004281 11 6 0 -3.448855 1.637935 0.322206 12 1 0 -4.539017 1.505454 0.320586 13 1 0 -3.124794 2.027230 1.296815 14 1 0 -3.163992 2.356137 -0.458103 15 6 0 -3.444667 -0.576233 -1.608789 16 1 0 -3.107099 -1.589094 -1.865665 17 1 0 -4.536158 -0.571705 -1.482988 18 1 0 -3.159920 0.106795 -2.420589 19 6 0 -3.448861 -1.149103 1.263998 20 1 0 -4.540081 -1.062290 1.171823 21 1 0 -3.147340 -2.189734 1.084253 22 1 0 -3.136318 -0.859625 2.275938 23 15 0 2.555019 0.025563 0.004404 24 6 0 3.444615 0.573263 1.609915 25 1 0 4.536090 0.569497 1.483931 26 1 0 3.106608 1.585405 1.869052 27 1 0 3.160307 -0.111702 2.420237 28 6 0 3.449364 1.150718 -1.262067 29 1 0 3.148394 2.191230 -1.080738 30 1 0 4.540538 1.063193 -1.170052 31 1 0 3.136677 0.862941 -2.274445 32 6 0 3.448444 -1.637595 -0.324982 33 1 0 4.538660 -1.505513 -0.322679 34 1 0 3.162965 -2.357273 0.453731 35 1 0 3.124647 -2.024776 -1.300538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4313234 0.2418908 0.2416558 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1230.6563116392 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10139. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.574579071 A.U. after 13 cycles Convg = 0.5385D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10139. 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 0.000002472 -0.000000013 -0.000000399 2 6 0.001329906 0.000039290 0.000332689 3 8 -0.001235342 -0.000054756 -0.000028812 4 6 -0.001331291 -0.000037791 -0.000335278 5 8 0.001235627 0.000053995 0.000029641 6 6 -0.000013508 0.000792529 0.000287234 7 8 0.000067967 -0.001015509 -0.000032993 8 6 0.000010620 -0.000782432 -0.000287042 9 8 -0.000067812 0.001009167 0.000032598 10 15 0.000102245 -0.001042043 -0.001528012 11 6 0.001142697 -0.000275108 0.000211552 12 1 -0.000360260 0.000458509 0.000629037 13 1 0.000131824 -0.000102183 0.000081169 14 1 0.000024910 -0.000457528 -0.000518977 15 6 -0.000154345 0.000425456 -0.000258223 16 1 0.000198599 0.000043452 0.000004500 17 1 -0.000462574 -0.000148483 0.000086942 18 1 -0.000059371 0.000079091 0.000213209 19 6 -0.000620606 -0.000203597 0.000157928 20 1 0.000211833 0.000494722 0.000267469 21 1 -0.000090740 -0.000071313 -0.000354819 22 1 -0.000019438 0.000377323 0.000004185 23 15 -0.000110427 0.001015553 0.001534119 24 6 0.000158913 -0.000426684 0.000251201 25 1 0.000464881 0.000150203 -0.000084913 26 1 -0.000196849 -0.000048776 -0.000005429 27 1 0.000057864 -0.000071533 -0.000214512 28 6 0.000613682 0.000209343 -0.000155574 29 1 0.000089633 0.000073713 0.000358016 30 1 -0.000212388 -0.000490587 -0.000269589 31 1 0.000016407 -0.000378823 -0.000002166 32 6 -0.001143980 0.000268319 -0.000212671 33 1 0.000363477 -0.000453628 -0.000622635 34 1 -0.000017137 0.000455924 0.000514022 35 1 -0.000127490 0.000114196 -0.000083468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534119 RMS 0.000496318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001236098 RMS 0.000339428 Search for a local minimum. Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 9 Trust test=-1.60D+00 RLast= 3.49D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03298038 RMS(Int)= 0.00033261 Iteration 2 RMS(Cart)= 0.00042206 RMS(Int)= 0.00011526 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87626 -0.00009 0.00000 -0.00365 -0.00365 3.87262 R2 3.87625 -0.00009 0.00000 -0.00369 -0.00369 3.87256 R3 3.87435 0.00022 0.00000 0.00895 0.00895 3.88330 R4 3.87432 0.00023 0.00000 0.00911 0.00911 3.88342 R5 4.82852 -0.00101 0.00000 -0.04067 -0.04067 4.78785 R6 4.82855 -0.00101 0.00000 -0.04077 -0.04077 4.78778 R7 2.27275 0.00124 0.00000 0.04999 0.04999 2.32274 R8 2.27276 0.00124 0.00000 0.05000 0.05000 2.32276 R9 2.27308 0.00102 0.00000 0.04117 0.04117 2.31426 R10 2.27309 0.00101 0.00000 0.04092 0.04092 2.31401 R11 3.62158 -0.00064 0.00000 -0.02589 -0.02589 3.59570 R12 3.61977 -0.00019 0.00000 -0.00775 -0.00775 3.61202 R13 3.62009 -0.00029 0.00000 -0.01164 -0.01164 3.60845 R14 2.07526 0.00057 0.00000 0.02289 0.02289 2.09816 R15 2.07563 -0.00009 0.00000 -0.00366 -0.00366 2.07197 R16 2.07513 0.00021 0.00000 0.00855 0.00855 2.08368 R17 2.07511 0.00009 0.00000 0.00364 0.00364 2.07875 R18 2.07629 0.00004 0.00000 0.00180 0.00180 2.07809 R19 2.07580 -0.00002 0.00000 -0.00067 -0.00067 2.07513 R20 2.07594 0.00023 0.00000 0.00948 0.00948 2.08542 R21 2.07538 0.00008 0.00000 0.00327 0.00327 2.07865 R22 2.07483 0.00033 0.00000 0.01330 0.01330 2.08813 R23 3.61971 -0.00018 0.00000 -0.00741 -0.00741 3.61230 R24 3.62008 -0.00028 0.00000 -0.01147 -0.01147 3.60862 R25 3.62157 -0.00064 0.00000 -0.02570 -0.02570 3.59587 R26 2.07630 0.00004 0.00000 0.00169 0.00169 2.07799 R27 2.07512 0.00008 0.00000 0.00341 0.00341 2.07853 R28 2.07580 -0.00002 0.00000 -0.00065 -0.00065 2.07515 R29 2.07537 0.00008 0.00000 0.00340 0.00340 2.07877 R30 2.07594 0.00024 0.00000 0.00957 0.00957 2.08550 R31 2.07483 0.00033 0.00000 0.01341 0.01341 2.08823 R32 2.07528 0.00056 0.00000 0.02264 0.02264 2.09792 R33 2.07511 0.00022 0.00000 0.00875 0.00875 2.08387 R34 2.07566 -0.00010 0.00000 -0.00416 -0.00416 2.07149 A1 1.57141 0.00002 0.00000 0.00064 0.00040 1.57181 A2 1.57017 -0.00002 0.00000 -0.00069 -0.00045 1.56972 A3 1.55675 -0.00053 0.00000 -0.02141 -0.02141 1.53534 A4 1.58495 0.00052 0.00000 0.02117 0.02117 1.60612 A5 1.57018 -0.00002 0.00000 -0.00064 -0.00039 1.56979 A6 1.57143 0.00002 0.00000 0.00069 0.00044 1.57187 A7 1.58487 0.00053 0.00000 0.02146 0.02146 1.60633 A8 1.55661 -0.00052 0.00000 -0.02122 -0.02122 1.53539 A9 1.58866 -0.00048 0.00000 -0.01927 -0.01926 1.56940 A10 1.55294 0.00048 0.00000 0.01926 0.01926 1.57220 A11 1.55291 0.00048 0.00000 0.01929 0.01928 1.57218 A12 1.58868 -0.00048 0.00000 -0.01928 -0.01927 1.56941 A13 2.04583 0.00013 0.00000 0.00525 0.00523 2.05106 A14 2.05862 -0.00003 0.00000 -0.00121 -0.00122 2.05740 A15 2.06163 -0.00002 0.00000 -0.00080 -0.00081 2.06082 A16 1.74733 -0.00015 0.00000 -0.00619 -0.00616 1.74117 A17 1.75044 -0.00023 0.00000 -0.00925 -0.00922 1.74122 A18 1.74087 0.00028 0.00000 0.01126 0.01125 1.75212 A19 1.93695 0.00119 0.00000 0.04805 0.04827 1.98522 A20 1.89780 -0.00018 0.00000 -0.00720 -0.00745 1.89035 A21 1.90251 -0.00113 0.00000 -0.04555 -0.04544 1.85708 A22 1.91447 -0.00035 0.00000 -0.01421 -0.01432 1.90015 A23 1.91279 0.00006 0.00000 0.00252 0.00309 1.91589 A24 1.89883 0.00039 0.00000 0.01571 0.01527 1.91409 A25 1.89476 -0.00018 0.00000 -0.00732 -0.00732 1.88745 A26 1.94367 0.00041 0.00000 0.01665 0.01666 1.96033 A27 1.89642 -0.00001 0.00000 -0.00025 -0.00024 1.89617 A28 1.91343 -0.00001 0.00000 -0.00044 -0.00043 1.91300 A29 1.89755 0.00014 0.00000 0.00561 0.00561 1.90316 A30 1.91726 -0.00035 0.00000 -0.01431 -0.01430 1.90295 A31 1.94077 0.00064 0.00000 0.02578 0.02585 1.96662 A32 1.89575 -0.00047 0.00000 -0.01900 -0.01901 1.87674 A33 1.89942 -0.00018 0.00000 -0.00724 -0.00727 1.89214 A34 1.91120 0.00015 0.00000 0.00625 0.00635 1.91755 A35 1.91693 -0.00033 0.00000 -0.01318 -0.01313 1.90380 A36 1.89918 0.00017 0.00000 0.00699 0.00686 1.90603 A37 2.05862 -0.00003 0.00000 -0.00106 -0.00107 2.05755 A38 2.06183 -0.00003 0.00000 -0.00118 -0.00119 2.06064 A39 2.04566 0.00013 0.00000 0.00542 0.00540 2.05105 A40 1.74099 0.00028 0.00000 0.01132 0.01130 1.75229 A41 1.74741 -0.00016 0.00000 -0.00653 -0.00650 1.74091 A42 1.75020 -0.00022 0.00000 -0.00888 -0.00886 1.74135 A43 1.94365 0.00042 0.00000 0.01679 0.01680 1.96045 A44 1.89483 -0.00019 0.00000 -0.00758 -0.00757 1.88726 A45 1.89633 0.00000 0.00000 0.00018 0.00018 1.89651 A46 1.91346 -0.00001 0.00000 -0.00045 -0.00043 1.91302 A47 1.91725 -0.00036 0.00000 -0.01450 -0.01450 1.90275 A48 1.89758 0.00014 0.00000 0.00548 0.00548 1.90306 A49 1.89587 -0.00047 0.00000 -0.01917 -0.01918 1.87669 A50 1.94073 0.00064 0.00000 0.02577 0.02584 1.96657 A51 1.89936 -0.00018 0.00000 -0.00715 -0.00719 1.89217 A52 1.91120 0.00016 0.00000 0.00629 0.00639 1.91759 A53 1.89919 0.00017 0.00000 0.00698 0.00685 1.90604 A54 1.91690 -0.00032 0.00000 -0.01311 -0.01307 1.90383 A55 1.93699 0.00118 0.00000 0.04785 0.04807 1.98506 A56 1.90253 -0.00112 0.00000 -0.04518 -0.04507 1.85746 A57 1.89772 -0.00018 0.00000 -0.00718 -0.00743 1.89029 A58 1.91285 0.00006 0.00000 0.00231 0.00288 1.91573 A59 1.91443 -0.00035 0.00000 -0.01407 -0.01418 1.90025 A60 1.89883 0.00039 0.00000 0.01559 0.01516 1.91398 A61 3.13654 0.00012 0.00000 0.00477 0.00477 3.14131 A62 3.14670 -0.00012 0.00000 -0.00486 -0.00486 3.14184 A63 3.14655 0.00003 0.00000 0.00137 0.00137 3.14792 A64 3.13661 -0.00003 0.00000 -0.00134 -0.00134 3.13527 A65 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 A66 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 A67 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 A68 3.14012 0.00000 0.00000 0.00002 0.00002 3.14014 A69 3.14010 0.00000 0.00000 -0.00003 -0.00003 3.14007 A70 3.14213 0.00004 0.00000 0.00144 0.00144 3.14357 A71 3.14214 0.00004 0.00000 0.00148 0.00148 3.14362 D1 -0.84329 -0.00005 0.00000 -0.00188 -0.00180 -0.84509 D2 1.24701 -0.00018 0.00000 -0.00715 -0.00706 1.23995 D3 -2.94081 0.00018 0.00000 0.00745 0.00753 -2.93328 D4 2.29831 -0.00005 0.00000 -0.00189 -0.00181 2.29650 D5 -1.89458 -0.00018 0.00000 -0.00716 -0.00707 -1.90165 D6 0.20079 0.00018 0.00000 0.00745 0.00752 0.20831 D7 -2.41445 -0.00006 0.00000 -0.00241 -0.00250 -2.41695 D8 -0.32415 -0.00019 0.00000 -0.00768 -0.00776 -0.33191 D9 1.77122 0.00017 0.00000 0.00692 0.00683 1.77805 D10 0.72713 -0.00006 0.00000 -0.00246 -0.00255 0.72458 D11 2.81743 -0.00019 0.00000 -0.00774 -0.00781 2.80962 D12 -1.37039 0.00017 0.00000 0.00687 0.00678 -1.36360 D13 1.05309 0.00013 0.00000 0.00529 0.00529 1.05837 D14 -1.04266 -0.00023 0.00000 -0.00911 -0.00910 -1.05176 D15 -3.13988 0.00000 0.00000 -0.00008 -0.00008 -3.13996 D16 -3.13975 0.00000 0.00000 -0.00008 -0.00008 -3.13983 D17 1.04769 -0.00036 0.00000 -0.01448 -0.01447 1.03322 D18 -1.04953 -0.00013 0.00000 -0.00546 -0.00545 -1.05498 D19 -1.04441 0.00036 0.00000 0.01460 0.01458 -1.02983 D20 -3.14016 0.00000 0.00000 0.00020 0.00020 -3.13997 D21 1.04580 0.00023 0.00000 0.00922 0.00922 1.05502 D22 1.89637 0.00018 0.00000 0.00719 0.00710 1.90347 D23 -0.19935 -0.00018 0.00000 -0.00728 -0.00736 -0.20671 D24 -2.29655 0.00004 0.00000 0.00171 0.00163 -2.29492 D25 -1.24523 0.00018 0.00000 0.00720 0.00711 -1.23812 D26 2.94224 -0.00018 0.00000 -0.00728 -0.00735 2.93489 D27 0.84504 0.00004 0.00000 0.00172 0.00164 0.84667 D28 -2.81566 0.00019 0.00000 0.00773 0.00780 -2.80786 D29 1.37181 -0.00017 0.00000 -0.00674 -0.00666 1.36515 D30 -0.72539 0.00006 0.00000 0.00225 0.00233 -0.72306 D31 0.32595 0.00019 0.00000 0.00778 0.00785 0.33380 D32 -1.76977 -0.00017 0.00000 -0.00669 -0.00661 -1.77638 D33 2.41621 0.00006 0.00000 0.00230 0.00238 2.41859 D34 -3.11860 -0.00006 0.00000 -0.00251 -0.00269 -3.12129 D35 -1.01132 0.00013 0.00000 0.00514 0.00504 -1.00628 D36 1.05632 -0.00015 0.00000 -0.00620 -0.00592 1.05040 D37 0.91593 0.00002 0.00000 0.00066 0.00050 0.91642 D38 3.02321 0.00021 0.00000 0.00830 0.00823 3.03144 D39 -1.19234 -0.00007 0.00000 -0.00303 -0.00273 -1.19507 D40 -0.86352 -0.00019 0.00000 -0.00763 -0.00783 -0.87135 D41 1.24377 0.00000 0.00000 0.00001 -0.00010 1.24366 D42 -2.97178 -0.00028 0.00000 -0.01132 -0.01106 -2.98284 D43 1.00780 0.00010 0.00000 0.00397 0.00398 1.01178 D44 3.11601 0.00022 0.00000 0.00901 0.00901 3.12502 D45 -1.05312 0.00004 0.00000 0.00152 0.00152 -1.05160 D46 -3.03509 0.00012 0.00000 0.00497 0.00498 -3.03011 D47 -0.92689 0.00025 0.00000 0.01000 0.01001 -0.91687 D48 1.18717 0.00006 0.00000 0.00252 0.00253 1.18969 D49 -1.24782 -0.00009 0.00000 -0.00349 -0.00350 -1.25132 D50 0.86039 0.00004 0.00000 0.00155 0.00153 0.86192 D51 2.97444 -0.00015 0.00000 -0.00594 -0.00596 2.96848 D52 3.12804 -0.00021 0.00000 -0.00867 -0.00866 3.11938 D53 -1.05087 0.00007 0.00000 0.00273 0.00267 -1.04820 D54 1.01426 -0.00009 0.00000 -0.00380 -0.00376 1.01050 D55 0.88322 -0.00018 0.00000 -0.00736 -0.00737 0.87585 D56 2.98750 0.00010 0.00000 0.00405 0.00396 2.99146 D57 -1.23056 -0.00006 0.00000 -0.00249 -0.00246 -1.23302 D58 -0.90149 -0.00004 0.00000 -0.00145 -0.00141 -0.90290 D59 1.20279 0.00025 0.00000 0.00996 0.00992 1.21271 D60 -3.01527 0.00008 0.00000 0.00342 0.00350 -3.01178 D61 -3.11536 -0.00022 0.00000 -0.00885 -0.00886 -3.12422 D62 -1.00709 -0.00010 0.00000 -0.00390 -0.00391 -1.01100 D63 1.05386 -0.00004 0.00000 -0.00150 -0.00151 1.05236 D64 -0.85938 -0.00004 0.00000 -0.00175 -0.00173 -0.86111 D65 1.24889 0.00008 0.00000 0.00320 0.00322 1.25211 D66 -2.97334 0.00014 0.00000 0.00560 0.00562 -2.96772 D67 0.92769 -0.00024 0.00000 -0.00989 -0.00990 0.91780 D68 3.03596 -0.00012 0.00000 -0.00493 -0.00495 3.03102 D69 -1.18627 -0.00006 0.00000 -0.00253 -0.00254 -1.18882 D70 1.05124 -0.00007 0.00000 -0.00285 -0.00279 1.04845 D71 -3.12762 0.00021 0.00000 0.00849 0.00847 -3.11915 D72 -1.01393 0.00009 0.00000 0.00374 0.00370 -1.01023 D73 -1.20265 -0.00025 0.00000 -0.01006 -0.01003 -1.21267 D74 0.90168 0.00003 0.00000 0.00127 0.00123 0.90291 D75 3.01537 -0.00009 0.00000 -0.00347 -0.00354 3.01182 D76 -2.98742 -0.00010 0.00000 -0.00389 -0.00380 -2.99122 D77 -0.88309 0.00018 0.00000 0.00745 0.00746 -0.87563 D78 1.23060 0.00007 0.00000 0.00271 0.00268 1.23328 D79 3.11903 0.00006 0.00000 0.00255 0.00273 3.12176 D80 -1.05578 0.00015 0.00000 0.00609 0.00582 -1.04996 D81 1.01182 -0.00013 0.00000 -0.00516 -0.00506 1.00676 D82 -0.91554 -0.00001 0.00000 -0.00060 -0.00044 -0.91598 D83 1.19284 0.00007 0.00000 0.00295 0.00265 1.19549 D84 -3.02274 -0.00021 0.00000 -0.00830 -0.00822 -3.03097 D85 0.86399 0.00019 0.00000 0.00775 0.00795 0.87194 D86 2.97236 0.00028 0.00000 0.01130 0.01104 2.98341 D87 -1.24322 0.00000 0.00000 0.00005 0.00017 -1.24305 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.116686 0.001800 NO RMS Displacement 0.033166 0.001200 NO Predicted change in Energy=-1.557268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021126 1.340447 0.000012 2 6 0 -3.067704 1.258661 0.066813 3 8 0 -4.295258 1.211015 0.107224 4 6 0 1.025416 1.422236 -0.066947 5 8 0 2.252976 1.469865 -0.107413 6 6 0 -0.936835 -0.712772 0.005011 7 8 0 -0.884710 -1.936305 0.000248 8 6 0 -1.105556 3.393724 -0.004966 9 8 0 -1.157821 4.617120 -0.000198 10 15 0 -1.028455 1.342775 2.533624 11 6 0 -2.200485 2.560123 3.408215 12 1 0 -2.138261 2.522850 4.516140 13 1 0 -1.955546 3.574992 3.073217 14 1 0 -3.220926 2.298058 3.082911 15 6 0 -1.515580 -0.274967 3.427524 16 1 0 -0.826822 -1.067839 3.100376 17 1 0 -1.472052 -0.176756 4.521943 18 1 0 -2.538382 -0.544695 3.132611 19 6 0 0.602073 1.757643 3.436667 20 1 0 0.492833 1.755094 4.534800 21 1 0 1.348515 1.008731 3.133518 22 1 0 0.937447 2.758345 3.109368 23 15 0 -1.014124 1.338118 -2.533562 24 6 0 -0.524159 2.954972 -3.427841 25 1 0 -0.568795 2.857059 -4.522189 26 1 0 -1.210925 3.749117 -3.099987 27 1 0 0.499462 3.222750 -3.133955 28 6 0 -2.645664 0.925823 -3.436141 29 1 0 -3.390736 1.676173 -3.132943 30 1 0 -2.536643 0.927932 -4.534342 31 1 0 -2.982738 -0.074255 -3.108498 32 6 0 0.155925 0.118859 -3.408344 33 1 0 0.093843 0.156687 -4.516133 34 1 0 1.177033 0.378724 -3.083024 35 1 0 -0.090898 -0.895410 -3.073737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.049300 0.000000 3 O 3.278443 1.229143 0.000000 4 C 2.049270 4.098571 5.327713 0.000000 5 O 3.278420 5.327720 6.556863 1.229150 0.000000 6 C 2.054955 2.903614 3.871746 2.900666 3.866709 7 O 3.279590 3.870104 4.642080 3.864310 4.632349 8 C 2.055018 2.900633 3.866654 2.903731 3.871882 9 O 3.279523 3.864116 4.632127 3.870176 4.642224 10 P 2.533623 3.201682 4.071459 3.314766 4.214145 11 C 3.807143 3.689286 4.135783 4.876267 5.777683 12 H 4.800154 4.717896 5.080560 5.676697 6.462893 13 H 3.912917 3.954838 4.456428 4.835403 5.679756 14 H 3.906456 3.193849 3.345230 5.359113 6.389654 15 C 3.821241 4.006930 4.578117 4.642035 5.453644 16 H 3.930630 4.431327 5.116853 4.434321 5.120060 17 H 4.790938 4.945170 5.420899 5.463701 6.165884 18 H 3.958409 3.596024 3.914345 5.177514 6.124812 19 C 3.823536 5.007211 5.947088 3.545000 3.920306 20 H 4.798781 5.734699 6.544102 4.644407 4.972886 21 H 3.942600 5.382391 6.407148 3.243201 3.396222 22 H 3.938850 5.248565 6.228026 3.447014 3.706545 23 P 2.533585 3.314432 4.213757 3.201716 4.071547 24 C 3.821498 4.643242 5.455205 4.005755 4.576382 25 H 4.791140 5.464281 6.166640 4.944634 5.420050 26 H 3.930358 4.436060 5.122624 4.428874 5.113619 27 H 3.959419 5.179501 6.127125 3.595138 3.912464 28 C 3.823374 3.543951 3.918920 5.007467 5.947528 29 H 3.942483 3.243009 3.396059 5.382120 6.406862 30 H 4.798680 4.643494 4.971620 5.734999 6.544604 31 H 3.938545 3.444776 3.703444 5.249363 6.229247 32 C 3.807180 4.875208 5.776250 3.690493 4.137510 33 H 4.800002 5.675661 6.461521 4.718548 5.081644 34 H 3.906652 5.358503 6.388768 3.195094 3.347014 35 H 3.913096 4.833679 5.677340 3.957073 4.459523 6 7 8 9 10 6 C 0.000000 7 O 1.224651 0.000000 8 C 4.109974 5.334605 0.000000 9 O 5.334474 6.559113 1.224520 0.000000 10 P 3.259993 4.146206 3.264471 4.142260 0.000000 11 C 4.887786 5.793389 3.680158 4.115296 1.902760 12 H 5.680050 6.469059 4.718612 5.073908 2.560198 13 H 5.369971 6.400330 3.198523 3.341897 2.476580 14 H 4.873976 5.735028 3.900033 4.374930 2.453816 15 C 3.498602 3.860604 5.040774 5.984128 1.911397 16 H 3.117605 3.219996 5.443013 6.483971 2.484538 17 H 4.580005 4.887403 5.777157 6.597707 2.541488 18 H 3.517825 3.805642 5.235315 6.193930 2.490223 19 C 4.499717 5.259729 4.175834 4.804776 1.909509 20 H 5.352878 6.007180 5.084233 5.610887 2.547357 21 H 4.239570 4.845401 4.643354 5.396514 2.474156 22 H 5.019823 5.918329 3.778444 4.185044 2.489998 23 P 3.264426 4.142317 3.260012 4.146135 5.067208 24 C 5.040548 5.983843 3.499515 3.861736 6.196173 25 H 5.777083 6.597619 4.580549 4.888064 7.231102 26 H 5.442848 6.483972 3.117141 3.219463 6.128731 27 H 5.234920 6.193141 3.520779 3.809368 6.163626 28 C 4.176915 4.806403 4.498382 5.257857 6.198977 29 H 4.644938 5.398801 4.237484 4.842434 6.148293 30 H 5.084980 5.612063 5.351952 6.005807 7.238983 31 H 3.779862 4.187273 5.018227 5.916151 6.136834 32 C 3.679229 4.114015 4.888667 5.794458 6.181239 33 H 4.717944 5.073054 5.680458 6.469606 7.236396 34 H 3.898174 4.372266 4.875950 5.737539 6.110672 35 H 3.198070 3.341105 5.370621 6.401012 6.109909 11 12 13 14 15 11 C 0.000000 12 H 1.110297 0.000000 13 H 1.096439 1.795109 0.000000 14 H 1.102633 1.810205 1.797732 0.000000 15 C 2.916711 3.066039 3.891181 3.106030 0.000000 16 H 3.891507 4.076433 4.778142 4.130533 1.100027 17 H 3.043273 2.780600 4.050702 3.354710 1.099678 18 H 3.135287 3.388817 4.161135 2.923966 1.098113 19 C 2.915325 3.043064 3.158524 3.877179 2.935310 20 H 3.028403 2.740885 3.382723 4.024276 3.062830 21 H 3.882998 4.044973 4.184035 4.748128 3.152358 22 H 3.158358 3.390346 3.006265 4.183854 3.914020 23 P 6.181056 7.236406 6.109488 6.110338 6.195809 24 C 7.049655 8.117813 6.685585 7.077710 7.642739 25 H 8.101968 9.179668 7.754269 8.073650 8.596739 26 H 6.689516 7.769754 6.220388 6.661374 7.674274 27 H 7.108359 8.122278 6.684319 7.303818 7.703728 28 C 7.050839 8.126914 7.061594 6.686703 7.058959 29 H 6.707071 7.797052 6.646931 6.249193 7.096681 30 H 8.115495 9.198571 8.075862 7.769687 8.116702 31 H 7.072440 8.098963 7.251601 6.634617 6.701673 32 C 7.614323 8.593015 7.642892 7.634686 7.048271 33 H 8.592772 9.600155 8.572225 8.562630 8.116542 34 H 7.635595 8.563629 7.611076 7.813107 7.075642 35 H 7.642431 8.572189 7.826011 7.609180 6.684389 16 17 18 19 20 16 H 0.000000 17 H 1.797555 0.000000 18 H 1.790016 1.789604 0.000000 19 C 3.184052 3.036728 3.905851 0.000000 20 H 3.430454 2.755536 4.055049 1.103556 0.000000 21 H 3.007547 3.359866 4.185822 1.099974 1.803563 22 H 4.213362 4.051650 4.794998 1.104991 1.798903 23 P 6.129027 7.230815 6.162294 6.199333 7.239235 24 C 7.674128 8.596818 7.703525 7.058574 8.116504 25 H 8.577582 9.582078 8.605066 8.119300 9.185337 26 H 7.860987 8.577557 7.684025 7.069708 8.072725 27 H 7.683428 8.605595 7.917827 6.732766 7.807935 28 C 7.071700 8.119369 6.732194 7.646909 8.606611 29 H 7.277192 8.106292 6.701935 7.688233 8.595499 30 H 8.074374 9.185314 7.807100 8.606796 9.597461 31 H 6.647202 7.779222 6.274568 7.684133 8.593376 32 C 6.688609 8.101058 7.105188 7.052577 8.116915 33 H 7.769061 9.178781 8.119349 8.128246 9.199646 34 H 6.659010 8.072281 7.300077 6.688674 7.771343 35 H 6.220208 7.753605 6.680714 7.064294 8.078103 21 22 23 24 25 21 H 0.000000 22 H 1.797417 0.000000 23 P 6.148687 6.137453 0.000000 24 C 7.095505 6.701497 1.911548 0.000000 25 H 8.105692 7.779407 2.541680 1.099625 0.000000 26 H 7.274409 6.644789 2.484448 1.099910 1.797431 27 H 6.701043 6.275873 2.490632 1.098123 1.789440 28 C 7.689003 7.683783 1.909597 2.935694 3.036867 29 H 7.885081 7.672725 2.474232 3.152705 3.359739 30 H 8.596340 8.593371 2.547438 3.063221 2.755740 31 H 7.674332 7.877394 2.490139 3.914435 4.051943 32 C 6.708957 7.075185 1.902854 2.916578 3.043618 33 H 7.798547 8.101146 2.560070 3.065404 2.780492 34 H 6.250737 6.638202 2.454285 3.106446 3.355779 35 H 6.650389 7.255219 2.476446 3.890828 4.050608 26 27 28 29 30 26 H 0.000000 27 H 1.789871 0.000000 28 C 3.184724 3.906278 0.000000 29 H 3.008282 4.186351 1.100040 0.000000 30 H 3.431324 4.055268 1.103601 1.803680 0.000000 31 H 4.213973 4.795477 1.105045 1.797514 1.799003 32 C 3.891290 3.134875 2.915625 3.883282 3.028596 33 H 4.075959 3.387578 3.043493 4.045287 2.741278 34 H 4.130639 2.924069 3.877760 4.748724 4.024841 35 H 4.777738 4.160696 3.158332 4.183955 3.382250 31 32 33 34 35 31 H 0.000000 32 C 3.158862 0.000000 33 H 3.391183 1.110172 0.000000 34 H 4.184439 1.102734 1.810084 0.000000 35 H 3.006367 1.096187 1.794866 1.797540 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000008 0.000050 -0.000090 2 6 0 0.106355 -0.846994 1.862929 3 8 0 0.170488 -1.353750 2.980908 4 6 0 -0.106496 0.847082 -1.863072 5 8 0 -0.170684 1.353824 -2.981062 6 6 0 0.000521 -1.869758 -0.852532 7 8 0 -0.006949 -2.983326 -1.362121 8 6 0 -0.000481 1.869860 0.852501 9 8 0 0.006997 2.983248 1.362169 10 15 0 2.533287 0.014707 -0.039238 11 6 0 3.432122 0.705507 1.488960 12 1 0 4.538580 0.701123 1.396814 13 1 0 3.093848 1.735785 1.651061 14 1 0 3.126296 0.076056 2.341053 15 6 0 3.434215 -1.661885 -0.214758 16 1 0 3.092677 -2.138478 -1.145494 17 1 0 4.527719 -1.547918 -0.238249 18 1 0 3.158810 -2.299140 0.636070 19 6 0 3.405128 1.019204 -1.409313 20 1 0 4.505168 0.982268 -1.329409 21 1 0 3.086527 0.605221 -2.377328 22 1 0 3.072779 2.070507 -1.336437 23 15 0 -2.533226 -0.014730 0.039360 24 6 0 -3.434590 1.662106 0.211922 25 1 0 -4.528002 1.547999 0.236550 26 1 0 -3.092383 2.140635 1.141281 27 1 0 -3.160230 2.297858 -0.640380 28 6 0 -3.404581 -1.017224 1.411333 29 1 0 -3.085955 -0.601391 2.378622 30 1 0 -4.504685 -0.980778 1.331468 31 1 0 -3.071854 -2.068588 1.340261 32 6 0 -3.432217 -0.708049 -1.487721 33 1 0 -4.538541 -0.703098 -1.395500 34 1 0 -3.126391 -0.080384 -2.341261 35 1 0 -3.094296 -1.738484 -1.647844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4283592 0.2438890 0.2436804 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1230.6723238858 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10161. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.568908696 A.U. after 15 cycles Convg = 0.6190D-08 -V/T = 2.0927 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10161. 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 -0.000028732 0.000014261 -0.000002813 2 6 -0.049616307 -0.002037689 -0.000043808 3 8 0.049522482 0.001924820 -0.001272635 4 6 0.049638767 0.002036363 0.000054651 5 8 -0.049533388 -0.001924546 0.001270082 6 6 0.001696937 -0.040210722 -0.001362317 7 8 -0.001796340 0.042010344 0.000407299 8 6 -0.001680718 0.039971869 0.001361471 9 8 0.001789745 -0.041778879 -0.000407089 10 15 0.003239934 0.000082499 0.006362367 11 6 -0.006603896 0.000015652 0.005920907 12 1 0.000825548 -0.002708048 -0.009045320 13 1 -0.001602019 0.001623301 -0.001420950 14 1 0.001389544 0.004562770 0.002597553 15 6 0.000974061 -0.002681236 0.000169363 16 1 -0.001576553 0.000254965 0.000841037 17 1 0.000998853 0.001233741 -0.000799015 18 1 -0.000039272 -0.000552519 -0.001096581 19 6 0.004340005 0.002882752 0.000565468 20 1 -0.001025942 -0.001269879 -0.003740688 21 1 0.000976465 0.002131977 0.001399336 22 1 -0.000795870 -0.005012499 0.000597358 23 15 -0.003145972 -0.000060522 -0.006400174 24 6 -0.000948699 0.002631213 -0.000134296 25 1 -0.001020151 -0.001253681 0.000760551 26 1 0.001517479 -0.000185858 -0.000828818 27 1 0.000034530 0.000518773 0.001126770 28 6 -0.004340605 -0.002858964 -0.000576756 29 1 -0.000947295 -0.002163515 -0.001415679 30 1 0.001017198 0.001267521 0.003770908 31 1 0.000822738 0.005045952 -0.000608827 32 6 0.006692983 0.000150244 -0.005877612 33 1 -0.000833038 0.002696571 0.008953084 34 1 -0.001491968 -0.004540831 -0.002596409 35 1 0.001549496 -0.001816199 0.001471584 ------------------------------------------------------------------- Cartesian Forces: Max 0.049638767 RMS 0.012832854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049585708 RMS 0.006891986 Search for a local minimum. Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 9 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99035. Iteration 1 RMS(Cart)= 0.05696501 RMS(Int)= 0.00078917 Iteration 2 RMS(Cart)= 0.00107790 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87262 0.00006 0.00321 0.00000 0.00321 3.87582 R2 3.87256 0.00007 0.00325 0.00000 0.00325 3.87581 R3 3.88330 -0.00180 -0.00749 0.00000 -0.00749 3.87581 R4 3.88342 -0.00181 -0.00763 0.00000 -0.00763 3.87579 R5 4.78785 0.00235 0.03064 0.00000 0.03064 4.81849 R6 4.78778 0.00235 0.03071 0.00000 0.03071 4.81850 R7 2.32274 -0.04957 -0.04867 0.00000 -0.04867 2.27408 R8 2.32276 -0.04959 -0.04868 0.00000 -0.04868 2.27408 R9 2.31426 -0.04205 -0.04021 0.00000 -0.04021 2.27405 R10 2.31401 -0.04182 -0.03996 0.00000 -0.03996 2.27405 R11 3.59570 0.00502 0.02321 0.00000 0.02321 3.61891 R12 3.61202 0.00097 0.00650 0.00000 0.00650 3.61852 R13 3.60845 0.00216 0.01014 0.00000 0.01014 3.61859 R14 2.09816 -0.00889 -0.02173 0.00000 -0.02173 2.07643 R15 2.07197 0.00157 0.00341 0.00000 0.00341 2.07538 R16 2.08368 -0.00314 -0.00817 0.00000 -0.00817 2.07550 R17 2.07875 -0.00141 -0.00339 0.00000 -0.00339 2.07536 R18 2.07809 -0.00065 -0.00165 0.00000 -0.00165 2.07644 R19 2.07513 0.00046 0.00054 0.00000 0.00054 2.07567 R20 2.08542 -0.00362 -0.00906 0.00000 -0.00906 2.07636 R21 2.07865 -0.00117 -0.00322 0.00000 -0.00322 2.07543 R22 2.08813 -0.00496 -0.01254 0.00000 -0.01254 2.07559 R23 3.61230 0.00091 0.00621 0.00000 0.00621 3.61851 R24 3.60862 0.00212 0.00998 0.00000 0.00998 3.61860 R25 3.59587 0.00498 0.02304 0.00000 0.02304 3.61891 R26 2.07799 -0.00060 -0.00155 0.00000 -0.00155 2.07644 R27 2.07853 -0.00132 -0.00318 0.00000 -0.00318 2.07535 R28 2.07515 0.00045 0.00052 0.00000 0.00052 2.07567 R29 2.07877 -0.00122 -0.00334 0.00000 -0.00334 2.07543 R30 2.08550 -0.00365 -0.00915 0.00000 -0.00915 2.07635 R31 2.08823 -0.00500 -0.01264 0.00000 -0.01264 2.07559 R32 2.09792 -0.00879 -0.02149 0.00000 -0.02149 2.07643 R33 2.08387 -0.00322 -0.00837 0.00000 -0.00837 2.07550 R34 2.07149 0.00178 0.00389 0.00000 0.00389 2.07538 A1 1.57181 -0.00002 -0.00035 0.00000 -0.00034 1.57146 A2 1.56972 0.00002 0.00038 0.00000 0.00038 1.57010 A3 1.53534 0.00213 0.01944 0.00000 0.01944 1.55478 A4 1.60612 -0.00211 -0.01924 0.00000 -0.01924 1.58688 A5 1.56979 0.00002 0.00034 0.00000 0.00034 1.57012 A6 1.57187 -0.00002 -0.00037 0.00000 -0.00037 1.57150 A7 1.60633 -0.00214 -0.01948 0.00000 -0.01948 1.58685 A8 1.53539 0.00212 0.01929 0.00000 0.01929 1.55468 A9 1.56940 0.00157 0.01766 0.00000 0.01766 1.58707 A10 1.57220 -0.00157 -0.01763 0.00000 -0.01763 1.55457 A11 1.57218 -0.00157 -0.01768 0.00000 -0.01768 1.55450 A12 1.56941 0.00157 0.01765 0.00000 0.01765 1.58705 A13 2.05106 -0.00146 -0.00952 0.00000 -0.00952 2.04154 A14 2.05740 0.00015 0.00420 0.00000 0.00420 2.06160 A15 2.06082 -0.00035 0.00180 0.00000 0.00180 2.06262 A16 1.74117 0.00079 0.00403 0.00000 0.00403 1.74520 A17 1.74122 0.00144 0.00572 0.00000 0.00572 1.74694 A18 1.75212 -0.00015 -0.00533 0.00000 -0.00533 1.74679 A19 1.98522 -0.00592 -0.04164 0.00000 -0.04164 1.94358 A20 1.89035 0.00151 0.00655 0.00000 0.00655 1.89690 A21 1.85708 0.00688 0.03965 0.00000 0.03965 1.89672 A22 1.90015 0.00199 0.01349 0.00000 0.01349 1.91364 A23 1.91589 -0.00095 -0.00259 0.00000 -0.00259 1.91329 A24 1.91409 -0.00350 -0.01503 0.00000 -0.01503 1.89906 A25 1.88745 0.00187 0.00784 0.00000 0.00784 1.89529 A26 1.96033 -0.00244 -0.01500 0.00000 -0.01500 1.94533 A27 1.89617 -0.00005 -0.00072 0.00000 -0.00072 1.89545 A28 1.91300 0.00011 0.00084 0.00000 0.00084 1.91384 A29 1.90316 -0.00088 -0.00443 0.00000 -0.00443 1.89873 A30 1.90295 0.00140 0.01152 0.00000 0.01152 1.91447 A31 1.96662 -0.00304 -0.02172 0.00000 -0.02172 1.94490 A32 1.87674 0.00388 0.01845 0.00000 0.01845 1.89520 A33 1.89214 0.00015 0.00410 0.00000 0.00410 1.89624 A34 1.91755 -0.00065 -0.00420 0.00000 -0.00420 1.91334 A35 1.90380 0.00143 0.01059 0.00000 0.01059 1.91438 A36 1.90603 -0.00177 -0.00695 0.00000 -0.00695 1.89909 A37 2.05755 0.00014 0.00398 0.00000 0.00398 2.06153 A38 2.06064 -0.00032 0.00211 0.00000 0.00211 2.06275 A39 2.05105 -0.00147 -0.00956 0.00000 -0.00956 2.04150 A40 1.75229 -0.00017 -0.00548 0.00000 -0.00548 1.74681 A41 1.74091 0.00082 0.00431 0.00000 0.00431 1.74521 A42 1.74135 0.00142 0.00554 0.00000 0.00554 1.74688 A43 1.96045 -0.00247 -0.01512 0.00000 -0.01512 1.94532 A44 1.88726 0.00190 0.00804 0.00000 0.00804 1.89531 A45 1.89651 -0.00011 -0.00107 0.00000 -0.00107 1.89544 A46 1.91302 0.00011 0.00082 0.00000 0.00082 1.91385 A47 1.90275 0.00144 0.01171 0.00000 0.01171 1.91447 A48 1.90306 -0.00086 -0.00433 0.00000 -0.00433 1.89873 A49 1.87669 0.00388 0.01855 0.00000 0.01855 1.89524 A50 1.96657 -0.00302 -0.02169 0.00000 -0.02169 1.94488 A51 1.89217 0.00014 0.00405 0.00000 0.00405 1.89622 A52 1.91759 -0.00066 -0.00425 0.00000 -0.00425 1.91334 A53 1.90604 -0.00177 -0.00695 0.00000 -0.00695 1.89909 A54 1.90383 0.00143 0.01055 0.00000 0.01055 1.91438 A55 1.98506 -0.00590 -0.04147 0.00000 -0.04147 1.94359 A56 1.85746 0.00680 0.03927 0.00000 0.03927 1.89673 A57 1.89029 0.00152 0.00658 0.00000 0.00658 1.89687 A58 1.91573 -0.00092 -0.00242 0.00000 -0.00242 1.91331 A59 1.90025 0.00197 0.01338 0.00000 0.01338 1.91363 A60 1.91398 -0.00348 -0.01492 0.00000 -0.01492 1.89906 A61 3.14131 -0.00084 -0.00417 0.00000 -0.00417 3.13714 A62 3.14184 0.00085 0.00424 0.00000 0.00424 3.14608 A63 3.14792 -0.00056 -0.00151 0.00000 -0.00151 3.14641 A64 3.13527 0.00056 0.00148 0.00000 0.00148 3.13675 A65 3.14151 0.00001 0.00004 0.00000 0.00004 3.14156 A66 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14157 A67 3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14155 A68 3.14014 0.00001 0.00006 0.00000 0.00006 3.14020 A69 3.14007 0.00001 0.00009 0.00000 0.00009 3.14017 A70 3.14357 0.00000 -0.00098 0.00000 -0.00098 3.14259 A71 3.14362 0.00000 -0.00101 0.00000 -0.00101 3.14261 D1 -0.84509 0.00009 0.05590 0.00000 0.05590 -0.78919 D2 1.23995 0.00005 0.05688 0.00000 0.05688 1.29682 D3 -2.93328 -0.00036 0.05467 0.00000 0.05466 -2.87861 D4 2.29650 0.00009 0.05591 0.00000 0.05591 2.35241 D5 -1.90165 0.00005 0.05689 0.00000 0.05688 -1.84476 D6 0.20831 -0.00036 0.05467 0.00000 0.05467 0.26299 D7 -2.41695 0.00017 0.05656 0.00000 0.05656 -2.36039 D8 -0.33191 0.00013 0.05753 0.00000 0.05753 -0.27438 D9 1.77805 -0.00028 0.05532 0.00000 0.05532 1.83337 D10 0.72458 0.00017 0.05659 0.00000 0.05659 0.78117 D11 2.80962 0.00013 0.05756 0.00000 0.05756 2.86718 D12 -1.36360 -0.00028 0.05535 0.00000 0.05535 -1.30825 D13 1.05837 0.00003 -0.00189 0.00000 -0.00189 1.05648 D14 -1.05176 0.00044 0.00041 0.00000 0.00041 -1.05136 D15 -3.13996 0.00000 -0.00084 0.00000 -0.00084 -3.14081 D16 -3.13983 0.00000 -0.00083 0.00000 -0.00083 -3.14066 D17 1.03322 0.00041 0.00147 0.00000 0.00147 1.03469 D18 -1.05498 -0.00003 0.00022 0.00000 0.00022 -1.05476 D19 -1.02983 -0.00041 -0.00309 0.00000 -0.00309 -1.03292 D20 -3.13997 0.00000 -0.00079 0.00000 -0.00079 -3.14076 D21 1.05502 -0.00044 -0.00204 0.00000 -0.00204 1.05298 D22 1.90347 -0.00006 -0.05780 0.00000 -0.05780 1.84567 D23 -0.20671 0.00036 -0.05545 0.00000 -0.05545 -0.26216 D24 -2.29492 -0.00008 -0.05666 0.00000 -0.05666 -2.35158 D25 -1.23812 -0.00006 -0.05781 0.00000 -0.05781 -1.29593 D26 2.93489 0.00036 -0.05546 0.00000 -0.05546 2.87943 D27 0.84667 -0.00008 -0.05667 0.00000 -0.05667 0.79001 D28 -2.80786 -0.00014 -0.05845 0.00000 -0.05845 -2.86631 D29 1.36515 0.00028 -0.05611 0.00000 -0.05611 1.30904 D30 -0.72306 -0.00016 -0.05731 0.00000 -0.05732 -0.78038 D31 0.33380 -0.00014 -0.05849 0.00000 -0.05849 0.27531 D32 -1.77638 0.00028 -0.05614 0.00000 -0.05614 -1.83252 D33 2.41859 -0.00016 -0.05735 0.00000 -0.05735 2.36125 D34 -3.12129 0.00008 -0.02170 0.00000 -0.02170 3.14020 D35 -1.00628 -0.00019 -0.02690 0.00000 -0.02690 -1.03318 D36 1.05040 0.00012 -0.01946 0.00000 -0.01946 1.03094 D37 0.91642 0.00017 -0.02429 0.00000 -0.02429 0.89213 D38 3.03144 -0.00009 -0.02949 0.00000 -0.02949 3.00194 D39 -1.19507 0.00022 -0.02206 0.00000 -0.02206 -1.21713 D40 -0.87135 -0.00015 -0.02087 0.00000 -0.02087 -0.89222 D41 1.24366 -0.00041 -0.02607 0.00000 -0.02607 1.21759 D42 -2.98284 -0.00010 -0.01863 0.00000 -0.01864 -3.00148 D43 1.01178 0.00031 0.04165 0.00000 0.04165 1.05344 D44 3.12502 0.00018 0.03852 0.00000 0.03852 -3.11965 D45 -1.05160 0.00034 0.04294 0.00000 0.04294 -1.00865 D46 -3.03011 -0.00085 0.03524 0.00000 0.03524 -2.99487 D47 -0.91687 -0.00098 0.03210 0.00000 0.03210 -0.88477 D48 1.18969 -0.00082 0.03653 0.00000 0.03653 1.22622 D49 -1.25132 0.00080 0.04092 0.00000 0.04092 -1.21040 D50 0.86192 0.00066 0.03778 0.00000 0.03778 0.89970 D51 2.96848 0.00083 0.04221 0.00000 0.04221 3.01069 D52 3.11938 -0.00023 -0.00121 0.00000 -0.00121 3.11817 D53 -1.04820 -0.00029 -0.00766 0.00000 -0.00766 -1.05586 D54 1.01050 -0.00020 -0.00346 0.00000 -0.00346 1.00704 D55 0.87585 0.00072 0.00536 0.00000 0.00536 0.88121 D56 2.99146 0.00066 -0.00110 0.00000 -0.00109 2.99036 D57 -1.23302 0.00075 0.00311 0.00000 0.00311 -1.22992 D58 -0.90290 -0.00039 0.00106 0.00000 0.00106 -0.90184 D59 1.21271 -0.00046 -0.00540 0.00000 -0.00540 1.20731 D60 -3.01178 -0.00036 -0.00119 0.00000 -0.00119 -3.01297 D61 -3.12422 -0.00018 -0.03921 0.00000 -0.03921 3.11976 D62 -1.01100 -0.00032 -0.04231 0.00000 -0.04231 -1.05331 D63 1.05236 -0.00034 -0.04357 0.00000 -0.04357 1.00879 D64 -0.86111 -0.00066 -0.03835 0.00000 -0.03835 -0.89945 D65 1.25211 -0.00079 -0.04145 0.00000 -0.04145 1.21066 D66 -2.96772 -0.00082 -0.04271 0.00000 -0.04271 -3.01043 D67 0.91780 0.00097 -0.03283 0.00000 -0.03283 0.88497 D68 3.03102 0.00084 -0.03593 0.00000 -0.03593 2.99508 D69 -1.18882 0.00081 -0.03719 0.00000 -0.03719 -1.22600 D70 1.04845 0.00029 0.00740 0.00000 0.00740 1.05585 D71 -3.11915 0.00022 0.00098 0.00000 0.00098 -3.11817 D72 -1.01023 0.00019 0.00317 0.00000 0.00317 -1.00707 D73 -1.21267 0.00047 0.00534 0.00000 0.00534 -1.20733 D74 0.90291 0.00040 -0.00109 0.00000 -0.00108 0.90183 D75 3.01182 0.00037 0.00111 0.00000 0.00111 3.01293 D76 -2.99122 -0.00066 0.00083 0.00000 0.00083 -2.99039 D77 -0.87563 -0.00073 -0.00560 0.00000 -0.00560 -0.88123 D78 1.23328 -0.00076 -0.00341 0.00000 -0.00341 1.22987 D79 3.12176 -0.00007 0.02158 0.00000 0.02158 -3.13985 D80 -1.04996 -0.00012 0.01940 0.00000 0.01940 -1.03056 D81 1.00676 0.00019 0.02678 0.00000 0.02678 1.03354 D82 -0.91598 -0.00017 0.02409 0.00000 0.02409 -0.89189 D83 1.19549 -0.00022 0.02191 0.00000 0.02191 1.21740 D84 -3.03097 0.00009 0.02929 0.00000 0.02929 -3.00168 D85 0.87194 0.00014 0.02053 0.00000 0.02053 0.89247 D86 2.98341 0.00009 0.01835 0.00000 0.01835 3.00176 D87 -1.24305 0.00040 0.02574 0.00000 0.02573 -1.21732 Item Value Threshold Converged? Maximum Force 0.049586 0.000450 NO RMS Force 0.006892 0.000300 NO Maximum Displacement 0.223041 0.001800 NO RMS Displacement 0.056882 0.001200 NO Predicted change in Energy=-1.324375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021394 1.340380 0.000006 2 6 0 -3.072101 1.330054 0.032970 3 8 0 -4.275228 1.325321 0.057662 4 6 0 1.029307 1.350692 -0.033029 5 8 0 2.232433 1.355416 -0.057814 6 6 0 -1.010218 -0.710330 -0.031981 7 8 0 -1.002738 -1.913431 -0.056546 8 6 0 -1.032636 3.391081 0.032047 9 8 0 -1.040200 4.594180 0.056674 10 15 0 -1.021257 1.342095 2.549843 11 6 0 -2.229580 2.548014 3.417660 12 1 0 -2.154445 2.471845 4.511239 13 1 0 -1.991594 3.572554 3.101712 14 1 0 -3.253536 2.308553 3.100716 15 6 0 -1.469918 -0.285398 3.453487 16 1 0 -0.744286 -1.057613 3.164951 17 1 0 -1.457657 -0.155927 4.544567 18 1 0 -2.470685 -0.601615 3.129532 19 6 0 0.606435 1.789711 3.453728 20 1 0 0.475836 1.779400 4.544650 21 1 0 1.377361 1.061701 3.167593 22 1 0 0.925198 2.789269 3.128678 23 15 0 -1.021353 1.338764 -2.549832 24 6 0 -0.571142 2.965943 -3.453266 25 1 0 -0.583536 2.836620 -4.544362 26 1 0 -1.296018 3.738827 -3.164625 27 1 0 0.429939 3.281138 -3.129283 28 6 0 -2.649242 0.892553 -3.454062 29 1 0 -3.419655 1.621149 -3.168039 30 1 0 -2.518406 0.902838 -4.544956 31 1 0 -2.968858 -0.106778 -3.129153 32 6 0 0.186060 0.131855 -3.417539 33 1 0 0.111352 0.208342 -4.511125 34 1 0 1.210150 0.370210 -3.100201 35 1 0 -0.053068 -0.892515 -3.101903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050998 0.000000 3 O 3.254380 1.203390 0.000000 4 C 2.050992 4.101991 5.305371 0.000000 5 O 3.254375 5.305372 6.508755 1.203391 0.000000 6 C 2.050990 2.901508 3.848663 2.899564 3.844835 7 O 3.254356 3.848438 4.605622 3.845030 4.599097 8 C 2.050982 2.899526 3.844792 2.901556 3.848725 9 O 3.254348 3.844958 4.599005 3.848521 4.605738 10 P 2.549838 3.246653 4.098729 3.297895 4.169718 11 C 3.820793 3.694509 4.119374 4.895016 5.780206 12 H 4.786986 4.711759 5.064246 5.660709 6.431746 13 H 3.942648 3.951390 4.419421 4.887649 5.721951 14 H 3.941347 3.225127 3.357198 5.392643 6.401612 15 C 3.843288 4.108116 4.689969 4.591156 5.359936 16 H 3.980457 4.574821 5.272682 4.378658 5.006973 17 H 4.804404 5.016879 5.501375 5.423032 6.089568 18 H 3.957995 3.698884 4.050413 5.105217 6.009032 19 C 3.844467 5.044254 5.964861 3.539638 3.894023 20 H 4.805021 5.757172 6.550714 4.630904 4.944500 21 H 3.983127 5.449366 6.457007 3.232436 3.349727 22 H 3.959430 5.262235 6.214396 3.475159 3.730755 23 P 2.549839 3.297956 4.169762 3.246482 4.098482 24 C 3.843211 4.591815 5.360831 4.107127 4.688595 25 H 4.804345 5.423529 6.090258 5.016111 5.500251 26 H 3.980309 4.379644 5.008377 4.573535 5.270948 27 H 3.957949 5.105963 6.010028 3.697654 4.048618 28 C 3.844610 3.539719 3.894012 5.044311 5.964854 29 H 3.983340 3.232954 3.350324 5.449284 6.456796 30 H 4.805119 4.631036 4.944594 5.757110 6.550552 31 H 3.959611 3.474791 3.730054 5.262654 6.214866 32 C 3.820745 4.894620 5.779661 3.694799 4.119769 33 H 4.786954 5.660514 6.431450 4.711788 5.064261 34 H 3.941104 5.392192 6.401071 3.225150 3.357351 35 H 3.942754 4.886901 5.720864 3.952404 4.420767 6 7 8 9 10 6 C 0.000000 7 O 1.203375 0.000000 8 C 4.101972 5.305336 0.000000 9 O 5.305336 6.508704 1.203375 0.000000 10 P 3.298240 4.170378 3.246193 4.097842 0.000000 11 C 4.899355 5.786168 3.688606 4.110675 1.915044 12 H 5.663598 6.435972 4.708142 5.058556 2.531309 13 H 5.396873 6.406908 3.221083 3.349795 2.494206 14 H 4.894888 5.732325 3.939669 4.403310 2.494108 15 C 3.541241 3.897317 5.041227 5.960980 1.914838 16 H 3.226717 3.343242 5.448771 6.456912 2.492723 17 H 4.631669 4.946313 5.755410 6.548204 2.532477 18 H 3.484243 3.745240 5.253953 6.203631 2.492968 19 C 4.584097 5.350208 4.118111 4.702811 1.914876 20 H 5.417810 6.082285 5.023603 5.510288 2.532149 21 H 4.367826 4.991128 4.589743 5.291580 2.492710 22 H 5.097332 5.998164 3.712737 4.069115 2.493601 23 P 3.246304 4.098000 3.298216 4.170367 5.099676 24 C 5.041127 5.960895 3.541345 3.897544 6.235126 25 H 5.755388 6.548222 4.631699 4.946422 7.263123 26 H 5.448866 6.457105 3.226300 3.342730 6.202820 27 H 5.253489 6.203050 3.485000 3.746426 6.174004 28 C 4.119013 4.704002 4.583559 5.349423 6.236930 29 H 4.590865 5.293027 4.367044 4.989940 6.206800 30 H 5.024329 5.511302 5.417363 6.081620 7.264336 31 H 3.713896 4.070693 5.096779 5.997352 6.176033 32 C 3.688138 4.110075 4.899736 5.786727 6.207411 33 H 4.707931 5.058300 5.663828 6.436338 7.240544 34 H 3.938473 4.401787 4.895583 5.733399 6.151970 35 H 3.220829 3.349379 5.397258 6.407407 6.154112 11 12 13 14 15 11 C 0.000000 12 H 1.098800 0.000000 13 H 1.098246 1.795786 0.000000 14 H 1.098308 1.795617 1.786112 0.000000 15 C 2.933700 3.031469 3.908925 3.167700 0.000000 16 H 3.907750 4.032135 4.795647 4.198993 1.098231 17 H 3.029370 2.718789 4.033423 3.373952 1.098803 18 H 3.171958 3.384565 4.201666 3.013763 1.098397 19 C 2.935866 3.034155 3.170521 3.910651 2.935527 20 H 3.029877 2.720105 3.374268 4.034001 3.039734 21 H 3.909180 4.033304 4.202212 4.796282 3.162817 22 H 3.177159 3.390639 3.020255 4.206386 3.910966 23 P 6.207501 7.240614 6.153953 6.152384 6.235300 24 C 7.080587 8.135374 6.734493 7.112108 7.686498 25 H 8.135512 9.198082 7.809396 8.115107 8.631238 26 H 6.753966 7.826943 6.307017 6.718040 7.747519 27 H 7.104434 8.106267 6.691341 7.302520 7.724150 28 C 7.080765 8.135417 7.112882 6.733153 7.105815 29 H 6.756241 7.829160 6.719905 6.308519 7.161076 30 H 8.135925 9.198310 8.116431 7.808505 8.153915 31 H 7.103184 8.104823 7.301795 6.687760 6.753509 32 C 7.641537 8.591800 7.686431 7.684822 7.080069 33 H 8.591838 9.573941 8.584614 8.583326 8.135063 34 H 7.684861 8.583203 7.679186 7.882451 7.110796 35 H 7.686296 8.584557 7.885402 7.678692 6.734181 16 17 18 19 20 16 H 0.000000 17 H 1.795905 0.000000 18 H 1.785957 1.796438 0.000000 19 C 3.164663 3.039065 3.910526 0.000000 20 H 3.382441 2.735669 4.043981 1.098760 0.000000 21 H 2.998814 3.378758 4.192318 1.098270 1.795585 22 H 4.193685 4.044369 4.798970 1.098355 1.796313 23 P 6.203075 7.263261 6.174206 6.236649 7.264118 24 C 7.747243 8.631183 7.724569 7.104701 8.152957 25 H 8.638542 9.608749 8.618088 8.153619 9.211413 26 H 7.960766 8.638686 7.735354 7.156884 8.149341 27 H 7.734400 8.617680 7.915943 6.752151 7.819627 28 C 7.158445 8.154585 6.753379 7.689076 8.633192 29 H 7.378356 8.154246 6.745415 7.751492 8.642076 30 H 8.150677 9.212253 7.820705 8.633083 9.610140 31 H 6.743038 7.821261 6.297951 7.727466 8.620374 32 C 6.753485 8.135095 7.103550 7.080926 8.136021 33 H 7.826679 9.197829 8.105714 8.135400 9.198268 34 H 6.716444 8.113969 7.300860 6.733011 7.808251 35 H 6.307019 7.809221 6.690312 7.113760 8.117182 21 22 23 24 25 21 H 0.000000 22 H 1.786184 0.000000 23 P 6.206412 6.175638 0.000000 24 C 7.159509 6.752202 1.914834 0.000000 25 H 8.152895 7.820106 2.532470 1.098803 0.000000 26 H 7.376378 6.741003 2.492732 1.098230 1.795907 27 H 6.743452 6.296768 2.492955 1.098398 1.796435 28 C 7.751675 7.727006 1.914878 2.935548 3.038962 29 H 7.966466 7.738921 2.492744 3.162887 3.378640 30 H 8.642086 8.619842 2.532137 3.039741 2.735550 31 H 7.739766 7.919041 2.493588 3.910972 4.044276 32 C 6.756314 7.103600 1.915043 2.933715 3.029482 33 H 7.829031 8.104944 2.531313 3.031374 2.718790 34 H 6.308039 6.688197 2.494115 3.167884 3.374329 35 H 6.720987 7.302922 2.494187 3.908907 4.033427 26 27 28 29 30 26 H 0.000000 27 H 1.785961 0.000000 28 C 3.164849 3.910521 0.000000 29 H 2.999068 4.192427 1.098271 0.000000 30 H 3.382659 4.043907 1.098760 1.795584 0.000000 31 H 4.193845 4.798937 1.098355 1.786187 1.796310 32 C 3.907783 3.171837 2.935801 3.909146 3.029788 33 H 4.032131 3.384237 3.034206 4.033351 2.720128 34 H 4.199121 3.013814 3.910622 4.796306 4.033998 35 H 4.795643 4.201598 3.170268 4.201998 3.373957 31 32 33 34 35 31 H 0.000000 32 C 3.177045 0.000000 33 H 3.390700 1.098800 0.000000 34 H 4.206241 1.098307 1.795624 0.000000 35 H 3.019926 1.098246 1.795781 1.786113 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 0.000034 -0.000050 2 6 0 -0.051247 1.751030 -1.066812 3 8 0 -0.086674 2.778937 -1.691551 4 6 0 0.051309 -1.750963 1.066696 5 8 0 0.086829 -2.778873 1.691427 6 6 0 0.050875 -1.066808 -1.750999 7 8 0 0.086531 -1.693416 -2.777742 8 6 0 -0.050938 1.066927 1.750856 9 8 0 -0.086658 1.693605 2.777555 10 15 0 -2.549647 -0.030827 -0.006745 11 6 0 -3.439272 1.615474 0.400262 12 1 0 -4.531389 1.498260 0.370234 13 1 0 -3.130607 1.943935 1.401753 14 1 0 -3.129334 2.373070 -0.332040 15 6 0 -3.442321 -0.497079 -1.635347 16 1 0 -3.140229 -1.513384 -1.921662 17 1 0 -4.534388 -0.454341 -1.521630 18 1 0 -3.124462 0.201152 -2.421422 19 6 0 -3.442975 -1.205535 1.213409 20 1 0 -4.534883 -1.112507 1.133686 21 1 0 -3.143283 -2.237871 0.988321 22 1 0 -3.124256 -0.959042 2.235193 23 15 0 2.549639 0.030794 0.006822 24 6 0 3.442120 0.495554 1.635953 25 1 0 4.534201 0.453006 1.522295 26 1 0 3.139925 1.511555 1.923231 27 1 0 3.124245 -0.203474 2.421315 28 6 0 3.443298 1.206398 -1.212229 29 1 0 3.143717 2.238600 -0.986374 30 1 0 4.535180 1.113154 -1.132407 31 1 0 3.124710 0.960756 -2.234259 32 6 0 3.439156 -1.615238 -0.401504 33 1 0 4.531281 -1.498228 -0.370982 34 1 0 3.128835 -2.373526 0.329919 35 1 0 3.130790 -1.942630 -1.403437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312677 0.2424320 0.2423607 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.3741722625 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574742970 A.U. after 14 cycles Convg = 0.9629D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000761 -0.000000544 -0.000000211 2 6 -0.000207102 0.000053441 0.000099315 3 8 0.000234461 0.000006021 -0.000017809 4 6 0.000207525 -0.000052945 -0.000099955 5 8 -0.000234772 -0.000006402 0.000018078 6 6 -0.000080839 -0.000239580 0.000024705 7 8 0.000011050 0.000200996 0.000016714 8 6 0.000080468 0.000238918 -0.000024734 9 8 -0.000011231 -0.000199503 -0.000016688 10 15 0.000051410 -0.000230755 -0.000413674 11 6 0.000219265 -0.000147765 0.000122682 12 1 -0.000094164 0.000089014 0.000056383 13 1 0.000020180 0.000036927 -0.000002279 14 1 0.000006496 -0.000035082 -0.000103700 15 6 0.000038199 0.000152073 -0.000011672 16 1 0.000047375 -0.000030570 0.000013411 17 1 -0.000100129 -0.000041104 0.000045115 18 1 -0.000035104 0.000013410 0.000011003 19 6 -0.000168868 -0.000079049 0.000084099 20 1 0.000091021 0.000103650 0.000032401 21 1 0.000034322 0.000011649 -0.000069656 22 1 -0.000026314 0.000062626 -0.000033684 23 15 -0.000050939 0.000222961 0.000414824 24 6 -0.000037093 -0.000151997 0.000010247 25 1 0.000100223 0.000041370 -0.000045148 26 1 -0.000048062 0.000030260 -0.000013443 27 1 0.000034463 -0.000011480 -0.000011024 28 6 0.000167724 0.000079550 -0.000083312 29 1 -0.000033241 -0.000010778 0.000071019 30 1 -0.000091416 -0.000102995 -0.000032685 31 1 0.000025382 -0.000062561 0.000033657 32 6 -0.000218990 0.000148809 -0.000123137 33 1 0.000094592 -0.000087907 -0.000056026 34 1 -0.000006184 0.000036018 0.000102957 35 1 -0.000018946 -0.000036675 0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414824 RMS 0.000113585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270370 RMS 0.000072068 Search for a local minimum. Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 9 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93718. Iteration 1 RMS(Cart)= 0.00051872 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87582 -0.00003 0.00003 0.00000 0.00003 3.87585 R2 3.87581 -0.00003 0.00003 0.00000 0.00003 3.87584 R3 3.87581 0.00004 -0.00007 0.00000 -0.00007 3.87574 R4 3.87579 0.00004 -0.00007 0.00000 -0.00007 3.87572 R5 4.81849 -0.00027 0.00028 0.00000 0.00028 4.81877 R6 4.81850 -0.00027 0.00028 0.00000 0.00028 4.81878 R7 2.27408 -0.00023 -0.00044 0.00000 -0.00044 2.27363 R8 2.27408 -0.00024 -0.00044 0.00000 -0.00044 2.27363 R9 2.27405 -0.00020 -0.00037 0.00000 -0.00037 2.27368 R10 2.27405 -0.00020 -0.00036 0.00000 -0.00036 2.27368 R11 3.61891 -0.00009 0.00021 0.00000 0.00021 3.61912 R12 3.61852 -0.00003 0.00006 0.00000 0.00006 3.61858 R13 3.61859 -0.00004 0.00009 0.00000 0.00009 3.61868 R14 2.07643 0.00004 -0.00020 0.00000 -0.00020 2.07623 R15 2.07538 0.00003 0.00003 0.00000 0.00003 2.07541 R16 2.07550 0.00004 -0.00007 0.00000 -0.00007 2.07543 R17 2.07536 0.00005 -0.00003 0.00000 -0.00003 2.07533 R18 2.07644 0.00004 -0.00002 0.00000 -0.00002 2.07642 R19 2.07567 0.00003 0.00000 0.00000 0.00000 2.07567 R20 2.07636 0.00002 -0.00008 0.00000 -0.00008 2.07627 R21 2.07543 0.00003 -0.00003 0.00000 -0.00003 2.07540 R22 2.07559 0.00006 -0.00011 0.00000 -0.00011 2.07548 R23 3.61851 -0.00003 0.00006 0.00000 0.00006 3.61857 R24 3.61860 -0.00005 0.00009 0.00000 0.00009 3.61869 R25 3.61891 -0.00009 0.00021 0.00000 0.00021 3.61912 R26 2.07644 0.00004 -0.00001 0.00000 -0.00001 2.07642 R27 2.07535 0.00005 -0.00003 0.00000 -0.00003 2.07532 R28 2.07567 0.00003 0.00000 0.00000 0.00000 2.07568 R29 2.07543 0.00003 -0.00003 0.00000 -0.00003 2.07540 R30 2.07635 0.00002 -0.00008 0.00000 -0.00008 2.07627 R31 2.07559 0.00006 -0.00012 0.00000 -0.00012 2.07547 R32 2.07643 0.00004 -0.00020 0.00000 -0.00020 2.07624 R33 2.07550 0.00004 -0.00008 0.00000 -0.00008 2.07542 R34 2.07538 0.00003 0.00004 0.00000 0.00004 2.07542 A1 1.57146 0.00000 -0.00001 0.00000 -0.00001 1.57146 A2 1.57010 0.00000 0.00001 0.00000 0.00001 1.57010 A3 1.55478 -0.00012 0.00018 0.00000 0.00018 1.55496 A4 1.58688 0.00012 -0.00018 0.00000 -0.00018 1.58671 A5 1.57012 0.00000 0.00000 0.00000 0.00000 1.57013 A6 1.57150 0.00000 -0.00001 0.00000 -0.00001 1.57150 A7 1.58685 0.00012 -0.00018 0.00000 -0.00018 1.58667 A8 1.55468 -0.00012 0.00018 0.00000 0.00018 1.55485 A9 1.58707 -0.00009 0.00016 0.00000 0.00016 1.58723 A10 1.55457 0.00009 -0.00016 0.00000 -0.00016 1.55441 A11 1.55450 0.00009 -0.00016 0.00000 -0.00016 1.55434 A12 1.58705 -0.00009 0.00016 0.00000 0.00016 1.58721 A13 2.04154 -0.00001 -0.00009 0.00000 -0.00009 2.04145 A14 2.06160 0.00004 0.00004 0.00000 0.00004 2.06164 A15 2.06262 -0.00002 0.00002 0.00000 0.00002 2.06264 A16 1.74520 -0.00004 0.00004 0.00000 0.00004 1.74524 A17 1.74694 -0.00001 0.00005 0.00000 0.00005 1.74699 A18 1.74679 0.00004 -0.00005 0.00000 -0.00005 1.74674 A19 1.94358 0.00024 -0.00038 0.00000 -0.00038 1.94320 A20 1.89690 -0.00002 0.00006 0.00000 0.00006 1.89696 A21 1.89672 -0.00018 0.00036 0.00000 0.00036 1.89708 A22 1.91364 -0.00007 0.00012 0.00000 0.00012 1.91376 A23 1.91329 -0.00001 -0.00002 0.00000 -0.00002 1.91327 A24 1.89906 0.00003 -0.00014 0.00000 -0.00014 1.89892 A25 1.89529 0.00000 0.00007 0.00000 0.00007 1.89536 A26 1.94533 0.00011 -0.00014 0.00000 -0.00014 1.94519 A27 1.89545 -0.00004 -0.00001 0.00000 -0.00001 1.89545 A28 1.91384 -0.00003 0.00001 0.00000 0.00001 1.91385 A29 1.89873 0.00002 -0.00004 0.00000 -0.00004 1.89869 A30 1.91447 -0.00007 0.00011 0.00000 0.00011 1.91458 A31 1.94490 0.00019 -0.00020 0.00000 -0.00020 1.94470 A32 1.89520 -0.00002 0.00017 0.00000 0.00017 1.89537 A33 1.89624 -0.00013 0.00004 0.00000 0.00004 1.89628 A34 1.91334 -0.00001 -0.00004 0.00000 -0.00004 1.91331 A35 1.91438 -0.00006 0.00010 0.00000 0.00010 1.91448 A36 1.89909 0.00002 -0.00006 0.00000 -0.00006 1.89902 A37 2.06153 0.00004 0.00004 0.00000 0.00004 2.06157 A38 2.06275 -0.00002 0.00002 0.00000 0.00002 2.06277 A39 2.04150 -0.00001 -0.00009 0.00000 -0.00009 2.04141 A40 1.74681 0.00004 -0.00005 0.00000 -0.00005 1.74676 A41 1.74521 -0.00004 0.00004 0.00000 0.00004 1.74525 A42 1.74688 -0.00001 0.00005 0.00000 0.00005 1.74693 A43 1.94532 0.00011 -0.00014 0.00000 -0.00014 1.94519 A44 1.89531 0.00000 0.00007 0.00000 0.00007 1.89538 A45 1.89544 -0.00003 -0.00001 0.00000 -0.00001 1.89543 A46 1.91385 -0.00003 0.00001 0.00000 0.00001 1.91386 A47 1.91447 -0.00007 0.00011 0.00000 0.00011 1.91457 A48 1.89873 0.00002 -0.00004 0.00000 -0.00004 1.89869 A49 1.89524 -0.00002 0.00017 0.00000 0.00017 1.89541 A50 1.94488 0.00019 -0.00020 0.00000 -0.00020 1.94468 A51 1.89622 -0.00012 0.00004 0.00000 0.00004 1.89626 A52 1.91334 -0.00001 -0.00004 0.00000 -0.00004 1.91330 A53 1.89909 0.00002 -0.00006 0.00000 -0.00006 1.89902 A54 1.91438 -0.00006 0.00010 0.00000 0.00010 1.91448 A55 1.94359 0.00024 -0.00038 0.00000 -0.00038 1.94321 A56 1.89673 -0.00018 0.00036 0.00000 0.00036 1.89709 A57 1.89687 -0.00002 0.00006 0.00000 0.00006 1.89693 A58 1.91331 -0.00001 -0.00002 0.00000 -0.00002 1.91329 A59 1.91363 -0.00007 0.00012 0.00000 0.00012 1.91375 A60 1.89906 0.00003 -0.00014 0.00000 -0.00014 1.89893 A61 3.13714 0.00004 -0.00004 0.00000 -0.00004 3.13711 A62 3.14608 -0.00004 0.00004 0.00000 0.00004 3.14612 A63 3.14641 -0.00003 -0.00001 0.00000 -0.00001 3.14640 A64 3.13675 0.00002 0.00001 0.00000 0.00001 3.13676 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A68 3.14020 0.00001 0.00000 0.00000 0.00000 3.14020 A69 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 A70 3.14259 0.00004 -0.00001 0.00000 -0.00001 3.14258 A71 3.14261 0.00004 -0.00001 0.00000 -0.00001 3.14260 D1 -0.78919 0.00002 0.00051 0.00000 0.00051 -0.78868 D2 1.29682 -0.00001 0.00052 0.00000 0.00052 1.29734 D3 -2.87861 0.00007 0.00050 0.00000 0.00050 -2.87811 D4 2.35241 0.00002 0.00051 0.00000 0.00051 2.35292 D5 -1.84476 -0.00001 0.00052 0.00000 0.00052 -1.84424 D6 0.26299 0.00007 0.00050 0.00000 0.00050 0.26349 D7 -2.36039 0.00002 0.00052 0.00000 0.00052 -2.35987 D8 -0.27438 -0.00001 0.00052 0.00000 0.00052 -0.27385 D9 1.83337 0.00007 0.00050 0.00000 0.00050 1.83388 D10 0.78117 0.00002 0.00052 0.00000 0.00052 0.78169 D11 2.86718 -0.00001 0.00053 0.00000 0.00053 2.86771 D12 -1.30825 0.00007 0.00050 0.00000 0.00050 -1.30775 D13 1.05648 0.00003 -0.00002 0.00000 -0.00002 1.05646 D14 -1.05136 -0.00004 0.00000 0.00000 0.00000 -1.05136 D15 -3.14081 0.00000 -0.00001 0.00000 -0.00001 -3.14081 D16 -3.14066 0.00000 -0.00001 0.00000 -0.00001 -3.14067 D17 1.03469 -0.00008 0.00001 0.00000 0.00001 1.03470 D18 -1.05476 -0.00004 0.00000 0.00000 0.00000 -1.05476 D19 -1.03292 0.00008 -0.00003 0.00000 -0.00003 -1.03295 D20 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D21 1.05298 0.00004 -0.00002 0.00000 -0.00002 1.05296 D22 1.84567 0.00001 -0.00053 0.00000 -0.00053 1.84514 D23 -0.26216 -0.00007 -0.00051 0.00000 -0.00051 -0.26267 D24 -2.35158 -0.00003 -0.00052 0.00000 -0.00052 -2.35210 D25 -1.29593 0.00001 -0.00053 0.00000 -0.00053 -1.29646 D26 2.87943 -0.00007 -0.00051 0.00000 -0.00051 2.87892 D27 0.79001 -0.00003 -0.00052 0.00000 -0.00052 0.78949 D28 -2.86631 0.00001 -0.00053 0.00000 -0.00053 -2.86685 D29 1.30904 -0.00007 -0.00051 0.00000 -0.00051 1.30853 D30 -0.78038 -0.00003 -0.00052 0.00000 -0.00052 -0.78090 D31 0.27531 0.00001 -0.00053 0.00000 -0.00053 0.27478 D32 -1.83252 -0.00007 -0.00051 0.00000 -0.00051 -1.83303 D33 2.36125 -0.00003 -0.00052 0.00000 -0.00052 2.36072 D34 3.14020 -0.00001 -0.00020 0.00000 -0.00020 3.14000 D35 -1.03318 0.00004 -0.00025 0.00000 -0.00025 -1.03342 D36 1.03094 -0.00003 -0.00018 0.00000 -0.00018 1.03076 D37 0.89213 -0.00002 -0.00022 0.00000 -0.00022 0.89191 D38 3.00194 0.00003 -0.00027 0.00000 -0.00027 3.00167 D39 -1.21713 -0.00004 -0.00020 0.00000 -0.00020 -1.21733 D40 -0.89222 -0.00005 -0.00019 0.00000 -0.00019 -0.89241 D41 1.21759 0.00000 -0.00024 0.00000 -0.00024 1.21735 D42 -3.00148 -0.00007 -0.00017 0.00000 -0.00017 -3.00165 D43 1.05344 0.00003 0.00038 0.00000 0.00038 1.05382 D44 -3.11965 0.00007 0.00035 0.00000 0.00035 -3.11929 D45 -1.00865 0.00003 0.00039 0.00000 0.00039 -1.00826 D46 -2.99487 0.00000 0.00032 0.00000 0.00032 -2.99455 D47 -0.88477 0.00004 0.00029 0.00000 0.00029 -0.88448 D48 1.22622 0.00000 0.00033 0.00000 0.00033 1.22656 D49 -1.21040 -0.00001 0.00037 0.00000 0.00037 -1.21003 D50 0.89970 0.00003 0.00034 0.00000 0.00034 0.90005 D51 3.01069 -0.00001 0.00039 0.00000 0.00039 3.01108 D52 3.11817 -0.00008 -0.00001 0.00000 -0.00001 3.11816 D53 -1.05586 0.00002 -0.00007 0.00000 -0.00007 -1.05594 D54 1.00704 -0.00004 -0.00003 0.00000 -0.00003 1.00701 D55 0.88121 -0.00004 0.00005 0.00000 0.00005 0.88126 D56 2.99036 0.00005 -0.00001 0.00000 -0.00001 2.99035 D57 -1.22992 0.00000 0.00003 0.00000 0.00003 -1.22989 D58 -0.90184 0.00000 0.00001 0.00000 0.00001 -0.90183 D59 1.20731 0.00009 -0.00005 0.00000 -0.00005 1.20726 D60 -3.01297 0.00003 -0.00001 0.00000 -0.00001 -3.01298 D61 3.11976 -0.00006 -0.00036 0.00000 -0.00036 3.11940 D62 -1.05331 -0.00003 -0.00039 0.00000 -0.00039 -1.05370 D63 1.00879 -0.00003 -0.00040 0.00000 -0.00040 1.00839 D64 -0.89945 -0.00003 -0.00035 0.00000 -0.00035 -0.89980 D65 1.21066 0.00001 -0.00038 0.00000 -0.00038 1.21028 D66 -3.01043 0.00001 -0.00039 0.00000 -0.00039 -3.01082 D67 0.88497 -0.00004 -0.00030 0.00000 -0.00030 0.88467 D68 2.99508 0.00000 -0.00033 0.00000 -0.00033 2.99476 D69 -1.22600 0.00000 -0.00034 0.00000 -0.00034 -1.22634 D70 1.05585 -0.00002 0.00007 0.00000 0.00007 1.05592 D71 -3.11817 0.00007 0.00001 0.00000 0.00001 -3.11816 D72 -1.00707 0.00004 0.00003 0.00000 0.00003 -1.00704 D73 -1.20733 -0.00009 0.00005 0.00000 0.00005 -1.20728 D74 0.90183 0.00000 -0.00001 0.00000 -0.00001 0.90182 D75 3.01293 -0.00003 0.00001 0.00000 0.00001 3.01294 D76 -2.99039 -0.00005 0.00001 0.00000 0.00001 -2.99038 D77 -0.88123 0.00004 -0.00005 0.00000 -0.00005 -0.88128 D78 1.22987 0.00001 -0.00003 0.00000 -0.00003 1.22984 D79 -3.13985 0.00001 0.00020 0.00000 0.00020 -3.13965 D80 -1.03056 0.00003 0.00018 0.00000 0.00018 -1.03039 D81 1.03354 -0.00004 0.00025 0.00000 0.00025 1.03379 D82 -0.89189 0.00002 0.00022 0.00000 0.00022 -0.89167 D83 1.21740 0.00004 0.00020 0.00000 0.00020 1.21760 D84 -3.00168 -0.00003 0.00027 0.00000 0.00027 -3.00141 D85 0.89247 0.00005 0.00019 0.00000 0.00019 0.89266 D86 3.00176 0.00007 0.00017 0.00000 0.00017 3.00193 D87 -1.21732 0.00000 0.00024 0.00000 0.00024 -1.21708 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.012452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021396 1.340379 0.000006 2 6 0 -3.072127 1.330710 0.032661 3 8 0 -4.275024 1.326363 0.057213 4 6 0 1.029328 1.350034 -0.032720 5 8 0 2.232223 1.354372 -0.057365 6 6 0 -1.010888 -0.710293 -0.032317 7 8 0 -1.003810 -1.913199 -0.057058 8 6 0 -1.031970 3.391041 0.032383 9 8 0 -1.039131 4.593946 0.057187 10 15 0 -1.021190 1.342088 2.549991 11 6 0 -2.229844 2.547899 3.417746 12 1 0 -2.154590 2.471380 4.511187 13 1 0 -1.991923 3.572527 3.101974 14 1 0 -3.253830 2.308644 3.100882 15 6 0 -1.469501 -0.285489 3.453724 16 1 0 -0.743541 -1.057505 3.165541 17 1 0 -1.457534 -0.155743 4.544766 18 1 0 -2.470053 -0.602127 3.129507 19 6 0 0.606473 1.790002 3.453884 20 1 0 0.475682 1.779616 4.544738 21 1 0 1.377619 1.062187 3.167904 22 1 0 0.925085 2.789548 3.128855 23 15 0 -1.021420 1.338770 -2.549981 24 6 0 -0.571572 2.966038 -3.453497 25 1 0 -0.583662 2.836439 -4.544556 26 1 0 -1.296786 3.738718 -3.165216 27 1 0 0.429290 3.281662 -3.129243 28 6 0 -2.649272 0.892251 -3.454226 29 1 0 -3.419913 1.620644 -3.168360 30 1 0 -2.518241 0.902615 -4.545051 31 1 0 -2.968730 -0.107072 -3.129343 32 6 0 0.186333 0.131978 -3.417623 33 1 0 0.111510 0.208814 -4.511072 34 1 0 1.210449 0.370137 -3.100361 35 1 0 -0.052723 -0.892483 -3.102161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.051014 0.000000 3 O 3.254160 1.203155 0.000000 4 C 2.051008 4.102022 5.305167 0.000000 5 O 3.254156 5.305167 6.508316 1.203156 0.000000 6 C 2.050954 2.901486 3.848450 2.899557 3.844638 7 O 3.254126 3.848237 4.605286 3.844858 4.598797 8 C 2.050945 2.899518 3.844595 2.901534 3.848511 9 O 3.254118 3.844787 4.598706 3.848321 4.605402 10 P 2.549986 3.247063 4.098978 3.297739 4.169311 11 C 3.820916 3.694562 4.119234 4.895181 5.780221 12 H 4.786861 4.711708 5.064107 5.660551 6.431446 13 H 3.942919 3.951362 4.419091 4.888122 5.722329 14 H 3.941666 3.225422 3.357325 5.392943 6.401714 15 C 3.843489 4.109036 4.690982 4.590683 5.359072 16 H 3.980913 4.576114 5.274078 4.378148 5.005941 17 H 4.804523 5.017524 5.502092 5.422658 6.088872 18 H 3.957994 3.699839 4.051664 5.104535 6.007949 19 C 3.844658 5.044583 5.965010 3.539602 3.893804 20 H 4.805077 5.757369 6.550765 4.630787 4.944252 21 H 3.983496 5.449963 6.457442 3.232361 3.349341 22 H 3.959618 5.262350 6.214260 3.475431 3.730997 23 P 2.549987 3.297803 4.169359 3.246890 4.098728 24 C 3.843409 4.591337 5.359960 4.108049 4.689611 25 H 4.804462 5.423154 6.089562 5.016753 5.500965 26 H 3.980766 4.379128 5.007335 4.574839 5.272357 27 H 3.957938 5.105269 6.008932 3.698607 4.049871 28 C 3.844804 3.539694 3.893806 5.044638 5.965000 29 H 3.983713 3.232886 3.349946 5.449882 6.457231 30 H 4.805176 4.630929 4.944359 5.757305 6.550597 31 H 3.959804 3.475080 3.730319 5.262766 6.214723 32 C 3.820868 4.894792 5.779684 3.694844 4.119617 33 H 4.786830 5.660363 6.431160 4.711732 5.064113 34 H 3.941418 5.392494 6.401176 3.225434 3.357464 35 H 3.943025 4.887382 5.721254 3.952365 4.420421 6 7 8 9 10 6 C 0.000000 7 O 1.203181 0.000000 8 C 4.101899 5.305069 0.000000 9 O 5.305070 6.508244 1.203182 0.000000 10 P 3.298589 4.170599 3.246025 4.097435 0.000000 11 C 4.899449 5.786088 3.688696 4.110653 1.915156 12 H 5.663437 6.435657 4.708050 5.058424 2.531044 13 H 5.397106 6.406951 3.221310 3.349901 2.494366 14 H 4.895069 5.732288 3.940042 4.403587 2.494472 15 C 3.541646 3.897677 5.041219 5.960753 1.914869 16 H 3.227743 3.344412 5.448802 6.456636 2.492798 17 H 4.632138 4.946847 5.755205 6.547746 2.532394 18 H 3.483962 3.744726 5.254109 6.203698 2.492993 19 C 4.584859 5.351020 4.117584 4.701880 1.914925 20 H 5.418392 6.082951 5.023053 5.509377 2.532010 21 H 4.368989 4.992444 4.589246 5.290611 2.492879 22 H 5.098028 5.998875 3.712142 4.068064 2.493634 23 P 3.246137 4.097594 3.298564 4.170588 5.099973 24 C 5.041120 5.960670 3.541744 3.897897 6.235482 25 H 5.755184 6.547765 4.632163 4.946951 7.263409 26 H 5.448899 6.456829 3.227328 3.343902 6.203497 27 H 5.253644 6.203119 3.484698 3.745889 6.174103 28 C 4.118484 4.703068 4.584328 5.350245 6.237277 29 H 4.590363 5.292051 4.368218 4.991272 6.207334 30 H 5.023779 5.510389 5.417948 6.082293 7.264566 31 H 3.713299 4.069636 5.097484 5.998075 6.176391 32 C 3.688233 4.110060 4.899826 5.786642 6.207648 33 H 4.707843 5.058174 5.663665 6.436020 7.240576 34 H 3.938853 4.402074 4.895752 5.733349 6.152347 35 H 3.221059 3.349490 5.397488 6.407448 6.154516 11 12 13 14 15 11 C 0.000000 12 H 1.098695 0.000000 13 H 1.098262 1.795791 0.000000 14 H 1.098268 1.795486 1.786004 0.000000 15 C 2.933855 3.031155 3.909084 3.168258 0.000000 16 H 3.907896 4.031731 4.795800 4.199607 1.098215 17 H 3.029244 2.718233 4.033264 3.374120 1.098795 18 H 3.172294 3.384523 4.202035 3.014584 1.098399 19 C 2.936054 3.034079 3.170631 3.910952 2.935529 20 H 3.029892 2.719925 3.374192 4.034086 3.039524 21 H 3.909418 4.033203 4.202376 4.796714 3.162912 22 H 3.177331 3.390645 3.020383 4.206588 3.910938 23 P 6.207741 7.240646 6.154359 6.152768 6.235660 24 C 7.080868 8.135528 6.734941 7.112423 7.686898 25 H 8.135812 9.198237 7.809894 8.115484 8.631548 26 H 6.754557 7.827460 6.307813 6.718565 7.748189 27 H 7.104398 8.106119 6.691408 7.302506 7.724340 28 C 7.081037 8.135487 7.113349 6.733580 7.106244 29 H 6.756690 7.829446 6.720571 6.309066 7.161665 30 H 8.136109 9.198299 8.116799 7.808860 8.154253 31 H 7.103464 8.104870 7.302253 6.688248 6.753983 32 C 7.641784 8.591783 7.686827 7.685278 7.080358 33 H 8.591823 9.573692 8.584723 8.583510 8.135226 34 H 7.685310 8.583377 7.679807 7.883084 7.111118 35 H 7.686695 8.584666 7.885943 7.679326 6.734636 16 17 18 19 20 16 H 0.000000 17 H 1.795890 0.000000 18 H 1.785920 1.796500 0.000000 19 C 3.164487 3.039090 3.910565 0.000000 20 H 3.382003 2.735495 4.043876 1.098716 0.000000 21 H 2.998736 3.378933 4.192373 1.098255 1.795513 22 H 4.193504 4.044306 4.799002 1.098294 1.796288 23 P 6.203752 7.263552 6.174318 6.236990 7.264344 24 C 7.747912 8.631492 7.724764 7.105123 8.153288 25 H 8.639095 9.608984 8.618205 8.153926 9.211643 26 H 7.961678 8.639241 7.735828 7.157680 8.150038 27 H 7.734870 8.617788 7.915931 6.752334 7.819737 28 C 7.159237 8.154900 6.753579 7.689462 8.633434 29 H 7.379278 8.154679 6.745819 7.752069 8.642500 30 H 8.151371 9.212491 7.820832 8.633322 9.610253 31 H 6.743912 7.821638 6.298171 7.727862 8.620619 32 C 6.754079 8.135399 7.103535 7.081184 8.136192 33 H 7.827200 9.197989 8.105587 8.135458 9.198247 34 H 6.716976 8.114348 7.300866 6.733419 7.808588 35 H 6.307817 7.809723 6.690402 7.114211 8.117536 21 22 23 24 25 21 H 0.000000 22 H 1.786081 0.000000 23 P 6.206939 6.175987 0.000000 24 C 7.160094 6.752665 1.914864 0.000000 25 H 8.153321 7.820470 2.532385 1.098796 0.000000 26 H 7.377308 6.741881 2.492807 1.098214 1.795893 27 H 6.743847 6.296966 2.492977 1.098400 1.796498 28 C 7.752247 7.727401 1.914926 2.935547 3.038986 29 H 7.967209 7.739525 2.492913 3.162979 3.378815 30 H 8.642503 8.620083 2.531997 3.039527 2.735374 31 H 7.740364 7.919422 2.493620 3.910940 4.044210 32 C 6.756746 7.103858 1.915155 2.933871 3.029353 33 H 7.829301 8.104973 2.531050 3.031065 2.718235 34 H 6.308568 6.688655 2.494476 3.168440 3.374490 35 H 6.721632 7.303357 2.494347 3.909070 4.033269 26 27 28 29 30 26 H 0.000000 27 H 1.785926 0.000000 28 C 3.164668 3.910556 0.000000 29 H 2.998986 4.192478 1.098255 0.000000 30 H 3.382215 4.043799 1.098715 1.795510 0.000000 31 H 4.193660 4.798965 1.098294 1.786083 1.796285 32 C 3.907930 3.172176 2.935986 3.909382 3.029801 33 H 4.031730 3.384204 3.034127 4.033248 2.719945 34 H 4.199735 3.014635 3.910917 4.796733 4.034079 35 H 4.795799 4.201971 3.170377 4.202161 3.373883 31 32 33 34 35 31 H 0.000000 32 C 3.177212 0.000000 33 H 3.390699 1.098696 0.000000 34 H 4.206437 1.098266 1.795495 0.000000 35 H 3.020051 1.098265 1.795789 1.786006 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 0.000035 -0.000051 2 6 0 -0.050748 1.755951 -1.058750 3 8 0 -0.085921 2.786529 -1.678631 4 6 0 0.050809 -1.755881 1.058633 5 8 0 0.086076 -2.786462 1.678506 6 6 0 0.051339 -1.058697 -1.755859 7 8 0 0.087244 -1.680453 -2.785312 8 6 0 -0.051402 1.058818 1.755715 9 8 0 -0.087372 1.680645 2.785125 10 15 0 -2.549795 -0.030738 -0.007118 11 6 0 -3.439324 1.614075 0.406585 12 1 0 -4.531302 1.496764 0.375700 13 1 0 -3.130927 1.938324 1.409548 14 1 0 -3.129355 2.374919 -0.322270 15 6 0 -3.442403 -0.490309 -1.637691 16 1 0 -3.140682 -1.505575 -1.927990 17 1 0 -4.534448 -0.447611 -1.523822 18 1 0 -3.124160 0.210873 -2.420983 19 6 0 -3.443319 -1.210445 1.208136 20 1 0 -4.535148 -1.116896 1.128534 21 1 0 -3.143808 -2.241912 0.978936 22 1 0 -3.124719 -0.968226 2.230914 23 15 0 2.549788 0.030703 0.007196 24 6 0 3.442197 0.488792 1.638290 25 1 0 4.534256 0.446276 1.524484 26 1 0 3.140378 1.503756 1.929540 27 1 0 3.123929 -0.213175 2.420869 28 6 0 3.443650 1.211290 -1.206957 29 1 0 3.144252 2.242621 -0.977001 30 1 0 4.535452 1.117523 -1.127251 31 1 0 3.125186 0.969914 -2.229976 32 6 0 3.439206 -1.613840 -0.407812 33 1 0 4.531193 -1.496737 -0.376435 34 1 0 3.128850 -2.375362 0.320167 35 1 0 3.131108 -1.937025 -1.411213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312958 0.2424204 0.2423466 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.3814366929 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.574745349 A.U. after 9 cycles Convg = 0.6421D-08 -V/T = 2.0926 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000492 -0.000000678 -0.000000186 2 6 0.000283599 0.000058039 0.000101655 3 8 -0.000255324 0.000004395 -0.000012200 4 6 -0.000283558 -0.000057514 -0.000102391 5 8 0.000255240 -0.000004786 0.000012481 6 6 -0.000085776 0.000153610 0.000046277 7 8 0.000013483 -0.000208358 0.000007135 8 6 0.000085365 -0.000151798 -0.000046293 9 8 -0.000013667 0.000207457 -0.000007134 10 15 0.000013099 -0.000200694 -0.000487941 11 6 0.000279312 -0.000152574 0.000071321 12 1 -0.000102818 0.000109411 0.000142492 13 1 0.000035250 0.000022127 0.000011282 14 1 -0.000006695 -0.000078538 -0.000127850 15 6 0.000034797 0.000170739 -0.000017297 16 1 0.000063937 -0.000031834 0.000007546 17 1 -0.000108506 -0.000053532 0.000053478 18 1 -0.000037004 0.000013858 0.000024448 19 6 -0.000209036 -0.000107641 0.000079840 20 1 0.000101458 0.000113317 0.000067441 21 1 0.000026000 -0.000009931 -0.000082506 22 1 -0.000019852 0.000109566 -0.000039130 23 15 -0.000013519 0.000192478 0.000489446 24 6 -0.000033906 -0.000170193 0.000015517 25 1 0.000108710 0.000054041 -0.000053142 26 1 -0.000064046 0.000030930 -0.000007676 27 1 0.000036436 -0.000011551 -0.000024737 28 6 0.000207875 0.000107972 -0.000078893 29 1 -0.000025203 0.000011080 0.000084044 30 1 -0.000101698 -0.000112634 -0.000068076 31 1 0.000018700 -0.000109812 0.000039205 32 6 -0.000279909 0.000152181 -0.000072274 33 1 0.000103360 -0.000108264 -0.000141211 34 1 0.000007861 0.000079328 0.000127066 35 1 -0.000033474 -0.000020197 -0.000011736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489446 RMS 0.000127454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298188 RMS 0.000084086 Search for a local minimum. Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 9 Eigenvalues --- 0.00036 0.00062 0.00155 0.00230 0.00238 Eigenvalues --- 0.00238 0.00238 0.00241 0.02301 0.02320 Eigenvalues --- 0.02401 0.03446 0.05019 0.05495 0.05521 Eigenvalues --- 0.05524 0.05530 0.05534 0.05785 0.05857 Eigenvalues --- 0.05863 0.05874 0.05879 0.06145 0.06421 Eigenvalues --- 0.06421 0.08129 0.08472 0.10127 0.11989 Eigenvalues --- 0.12278 0.12543 0.13257 0.13420 0.13883 Eigenvalues --- 0.15199 0.15471 0.15471 0.15493 0.15666 Eigenvalues --- 0.15841 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16088 Eigenvalues --- 0.17098 0.17834 0.18905 0.20680 0.21289 Eigenvalues --- 0.21296 0.21296 0.21296 0.21593 0.21843 Eigenvalues --- 0.24103 0.24959 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25029 0.29085 0.36817 0.37213 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37253 0.37368 0.37485 0.38261 Eigenvalues --- 0.61931 0.61931 0.62182 1.443091000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-3.65522142D-04. Quartic linear search produced a step of -0.92450. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.03229953 RMS(Int)= 0.00023677 Iteration 2 RMS(Cart)= 0.00035468 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87585 -0.00003 0.00000 -0.00006 -0.00005 3.87580 R2 3.87584 -0.00003 0.00000 -0.00005 -0.00004 3.87580 R3 3.87574 0.00005 0.00000 0.00072 0.00071 3.87646 R4 3.87572 0.00005 0.00000 0.00072 0.00072 3.87644 R5 4.81877 -0.00030 0.00002 -0.00562 -0.00560 4.81317 R6 4.81878 -0.00030 0.00002 -0.00563 -0.00562 4.81316 R7 2.27363 0.00025 -0.00003 -0.00126 -0.00129 2.27234 R8 2.27363 0.00025 -0.00003 -0.00127 -0.00129 2.27234 R9 2.27368 0.00021 -0.00002 -0.00113 -0.00115 2.27253 R10 2.27368 0.00021 -0.00002 -0.00113 -0.00115 2.27254 R11 3.61912 -0.00014 0.00001 -0.00012 -0.00011 3.61901 R12 3.61858 -0.00003 0.00000 -0.00070 -0.00070 3.61788 R13 3.61868 -0.00006 0.00001 -0.00030 -0.00030 3.61839 R14 2.07623 0.00013 -0.00001 -0.00037 -0.00039 2.07585 R15 2.07541 0.00002 0.00000 -0.00002 -0.00001 2.07540 R16 2.07543 0.00007 0.00000 -0.00015 -0.00015 2.07527 R17 2.07533 0.00006 0.00000 0.00001 0.00001 2.07533 R18 2.07642 0.00004 0.00000 0.00002 0.00002 2.07644 R19 2.07567 0.00003 0.00000 -0.00012 -0.00012 2.07556 R20 2.07627 0.00006 -0.00001 -0.00022 -0.00022 2.07605 R21 2.07540 0.00004 0.00000 -0.00020 -0.00021 2.07520 R22 2.07548 0.00010 -0.00001 -0.00011 -0.00012 2.07535 R23 3.61857 -0.00003 0.00000 -0.00068 -0.00068 3.61789 R24 3.61869 -0.00006 0.00001 -0.00030 -0.00030 3.61839 R25 3.61912 -0.00014 0.00001 -0.00014 -0.00012 3.61900 R26 2.07642 0.00004 0.00000 0.00002 0.00002 2.07644 R27 2.07532 0.00006 0.00000 0.00001 0.00001 2.07534 R28 2.07568 0.00003 0.00000 -0.00012 -0.00012 2.07556 R29 2.07540 0.00004 0.00000 -0.00020 -0.00021 2.07519 R30 2.07627 0.00006 -0.00001 -0.00022 -0.00022 2.07605 R31 2.07547 0.00011 -0.00001 -0.00012 -0.00012 2.07535 R32 2.07624 0.00012 -0.00001 -0.00037 -0.00038 2.07585 R33 2.07542 0.00007 0.00000 -0.00015 -0.00015 2.07527 R34 2.07542 0.00002 0.00000 -0.00001 -0.00001 2.07541 A1 1.57146 0.00000 0.00000 0.00000 0.00000 1.57146 A2 1.57010 0.00000 0.00000 -0.00001 -0.00001 1.57009 A3 1.55496 -0.00013 0.00001 -0.00044 -0.00043 1.55452 A4 1.58671 0.00013 -0.00001 0.00042 0.00041 1.58712 A5 1.57013 0.00000 0.00000 0.00000 0.00000 1.57013 A6 1.57150 0.00000 0.00000 0.00001 0.00001 1.57151 A7 1.58667 0.00013 -0.00001 0.00045 0.00044 1.58710 A8 1.55485 -0.00013 0.00001 -0.00043 -0.00042 1.55444 A9 1.58723 -0.00011 0.00001 0.00011 0.00012 1.58734 A10 1.55441 0.00011 -0.00001 -0.00008 -0.00009 1.55431 A11 1.55434 0.00011 -0.00001 -0.00011 -0.00012 1.55422 A12 1.58721 -0.00011 0.00001 0.00008 0.00009 1.58731 A13 2.04145 0.00001 -0.00001 -0.00445 -0.00445 2.03700 A14 2.06164 0.00003 0.00000 0.00333 0.00332 2.06496 A15 2.06264 -0.00002 0.00000 0.00150 0.00147 2.06411 A16 1.74524 -0.00005 0.00000 -0.00139 -0.00138 1.74385 A17 1.74699 -0.00003 0.00000 -0.00234 -0.00233 1.74465 A18 1.74674 0.00004 0.00000 0.00312 0.00311 1.74985 A19 1.94320 0.00030 -0.00002 0.00141 0.00139 1.94459 A20 1.89696 -0.00003 0.00000 -0.00010 -0.00009 1.89686 A21 1.89708 -0.00025 0.00002 -0.00094 -0.00091 1.89617 A22 1.91376 -0.00009 0.00001 0.00006 0.00007 1.91383 A23 1.91327 0.00000 0.00000 0.00013 0.00013 1.91340 A24 1.89892 0.00007 -0.00001 -0.00062 -0.00063 1.89829 A25 1.89536 -0.00001 0.00000 0.00122 0.00122 1.89659 A26 1.94519 0.00013 -0.00001 -0.00016 -0.00017 1.94502 A27 1.89545 -0.00003 0.00000 -0.00099 -0.00099 1.89446 A28 1.91385 -0.00003 0.00000 0.00032 0.00032 1.91417 A29 1.89869 0.00002 0.00000 0.00046 0.00045 1.89914 A30 1.91458 -0.00008 0.00001 -0.00082 -0.00082 1.91376 A31 1.94470 0.00022 -0.00001 0.00098 0.00096 1.94567 A32 1.89537 -0.00006 0.00001 0.00141 0.00142 1.89679 A33 1.89628 -0.00013 0.00000 -0.00198 -0.00198 1.89429 A34 1.91331 -0.00001 0.00000 0.00098 0.00098 1.91428 A35 1.91448 -0.00007 0.00001 -0.00103 -0.00103 1.91345 A36 1.89902 0.00004 0.00000 -0.00038 -0.00039 1.89863 A37 2.06157 0.00003 0.00000 0.00328 0.00327 2.06483 A38 2.06277 -0.00002 0.00000 0.00146 0.00144 2.06421 A39 2.04141 0.00001 -0.00001 -0.00436 -0.00437 2.03704 A40 1.74676 0.00004 0.00000 0.00305 0.00304 1.74980 A41 1.74525 -0.00005 0.00000 -0.00142 -0.00141 1.74385 A42 1.74693 -0.00002 0.00000 -0.00224 -0.00224 1.74470 A43 1.94519 0.00013 -0.00001 -0.00016 -0.00017 1.94502 A44 1.89538 -0.00002 0.00000 0.00119 0.00120 1.89658 A45 1.89543 -0.00002 0.00000 -0.00096 -0.00096 1.89447 A46 1.91386 -0.00003 0.00000 0.00031 0.00031 1.91416 A47 1.91457 -0.00008 0.00001 -0.00081 -0.00080 1.91377 A48 1.89869 0.00002 0.00000 0.00045 0.00045 1.89914 A49 1.89541 -0.00006 0.00001 0.00136 0.00137 1.89678 A50 1.94468 0.00022 -0.00001 0.00099 0.00098 1.94566 A51 1.89626 -0.00012 0.00000 -0.00196 -0.00195 1.89430 A52 1.91330 -0.00001 0.00000 0.00098 0.00098 1.91428 A53 1.89902 0.00004 0.00000 -0.00039 -0.00039 1.89864 A54 1.91448 -0.00007 0.00001 -0.00102 -0.00102 1.91346 A55 1.94321 0.00030 -0.00002 0.00140 0.00137 1.94458 A56 1.89709 -0.00025 0.00002 -0.00097 -0.00095 1.89614 A57 1.89693 -0.00003 0.00000 -0.00006 -0.00005 1.89688 A58 1.91329 0.00000 0.00000 0.00011 0.00011 1.91340 A59 1.91375 -0.00009 0.00001 0.00008 0.00008 1.91384 A60 1.89893 0.00007 -0.00001 -0.00061 -0.00062 1.89830 A61 3.13711 0.00005 0.00000 0.00015 0.00014 3.13725 A62 3.14612 -0.00005 0.00000 -0.00015 -0.00015 3.14598 A63 3.14640 -0.00002 0.00000 -0.00010 -0.00010 3.14630 A64 3.13676 0.00002 0.00000 0.00009 0.00010 3.13686 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14153 A68 3.14020 0.00000 0.00000 0.00014 0.00014 3.14034 A69 3.14017 0.00000 0.00000 0.00013 0.00013 3.14030 A70 3.14258 0.00003 0.00000 0.00043 0.00043 3.14301 A71 3.14260 0.00004 0.00000 0.00044 0.00044 3.14304 D1 -0.78868 0.00003 0.00003 0.03498 0.03501 -0.75366 D2 1.29734 0.00000 0.00003 0.03192 0.03195 1.32929 D3 -2.87811 0.00007 0.00003 0.04106 0.04109 -2.83702 D4 2.35292 0.00003 0.00003 0.03498 0.03502 2.38794 D5 -1.84424 0.00000 0.00003 0.03192 0.03195 -1.81229 D6 0.26349 0.00007 0.00003 0.04106 0.04110 0.30458 D7 -2.35987 0.00003 0.00003 0.03499 0.03502 -2.32485 D8 -0.27385 0.00000 0.00003 0.03192 0.03195 -0.24190 D9 1.83388 0.00007 0.00003 0.04107 0.04110 1.87498 D10 0.78169 0.00003 0.00003 0.03498 0.03501 0.81670 D11 2.86771 0.00000 0.00003 0.03191 0.03194 2.89965 D12 -1.30775 0.00007 0.00003 0.04106 0.04109 -1.26666 D13 1.05646 0.00003 0.00000 0.00237 0.00237 1.05883 D14 -1.05136 -0.00004 0.00000 -0.00658 -0.00658 -1.05794 D15 -3.14081 0.00000 0.00000 -0.00070 -0.00070 -3.14151 D16 -3.14067 0.00000 0.00000 -0.00070 -0.00070 -3.14137 D17 1.03470 -0.00008 0.00000 -0.00965 -0.00965 1.02505 D18 -1.05476 -0.00003 0.00000 -0.00377 -0.00377 -1.05853 D19 -1.03295 0.00008 0.00000 0.00846 0.00846 -1.02449 D20 -3.14077 0.00000 0.00000 -0.00049 -0.00049 -3.14126 D21 1.05296 0.00004 0.00000 0.00539 0.00539 1.05835 D22 1.84514 0.00000 -0.00003 -0.03261 -0.03264 1.81251 D23 -0.26267 -0.00007 -0.00003 -0.04157 -0.04160 -0.30427 D24 -2.35210 -0.00003 -0.00003 -0.03568 -0.03571 -2.38781 D25 -1.29646 0.00000 -0.00003 -0.03261 -0.03264 -1.32910 D26 2.87892 -0.00007 -0.00003 -0.04157 -0.04160 2.83732 D27 0.78949 -0.00003 -0.00003 -0.03568 -0.03571 0.75378 D28 -2.86685 0.00000 -0.00003 -0.03261 -0.03264 -2.89949 D29 1.30853 -0.00007 -0.00003 -0.04157 -0.04161 1.26692 D30 -0.78090 -0.00003 -0.00003 -0.03568 -0.03572 -0.81662 D31 0.27478 0.00000 -0.00003 -0.03260 -0.03263 0.24214 D32 -1.83303 -0.00007 -0.00003 -0.04156 -0.04160 -1.87463 D33 2.36072 -0.00003 -0.00003 -0.03567 -0.03571 2.32502 D34 3.14000 -0.00001 -0.00001 -0.01438 -0.01440 3.12560 D35 -1.03342 0.00004 -0.00002 -0.01349 -0.01350 -1.04693 D36 1.03076 -0.00003 -0.00001 -0.01482 -0.01483 1.01593 D37 0.89191 -0.00002 -0.00001 -0.01475 -0.01476 0.87715 D38 3.00167 0.00003 -0.00002 -0.01385 -0.01387 2.98781 D39 -1.21733 -0.00004 -0.00001 -0.01518 -0.01519 -1.23252 D40 -0.89241 -0.00005 -0.00001 -0.01717 -0.01718 -0.90959 D41 1.21735 0.00001 -0.00001 -0.01627 -0.01628 1.20107 D42 -3.00165 -0.00007 -0.00001 -0.01760 -0.01761 -3.01926 D43 1.05382 0.00002 0.00002 0.02397 0.02400 1.07781 D44 -3.11929 0.00006 0.00002 0.02508 0.02510 -3.09420 D45 -1.00826 0.00002 0.00002 0.02330 0.02332 -0.98494 D46 -2.99455 0.00002 0.00002 0.01917 0.01919 -2.97536 D47 -0.88448 0.00005 0.00002 0.02028 0.02030 -0.86418 D48 1.22656 0.00001 0.00002 0.01850 0.01852 1.24508 D49 -1.21003 -0.00001 0.00002 0.01712 0.01714 -1.19289 D50 0.90005 0.00002 0.00002 0.01822 0.01824 0.91829 D51 3.01108 -0.00002 0.00002 0.01645 0.01647 3.02755 D52 3.11816 -0.00007 0.00000 -0.00155 -0.00155 3.11661 D53 -1.05594 0.00002 0.00000 0.00122 0.00121 -1.05472 D54 1.00701 -0.00004 0.00000 0.00043 0.00043 1.00744 D55 0.88126 -0.00005 0.00000 0.00522 0.00522 0.88648 D56 2.99035 0.00004 0.00000 0.00798 0.00798 2.99834 D57 -1.22989 -0.00002 0.00000 0.00720 0.00720 -1.22268 D58 -0.90183 0.00000 0.00000 0.00649 0.00649 -0.89533 D59 1.20726 0.00009 0.00000 0.00926 0.00926 1.21652 D60 -3.01298 0.00003 0.00000 0.00848 0.00848 -3.00450 D61 3.11940 -0.00006 -0.00002 -0.02553 -0.02555 3.09385 D62 -1.05370 -0.00002 -0.00002 -0.02445 -0.02448 -1.07818 D63 1.00839 -0.00002 -0.00002 -0.02379 -0.02382 0.98457 D64 -0.89980 -0.00003 -0.00002 -0.01881 -0.01883 -0.91864 D65 1.21028 0.00001 -0.00002 -0.01774 -0.01776 1.19252 D66 -3.01082 0.00001 -0.00002 -0.01708 -0.01710 -3.02792 D67 0.88467 -0.00005 -0.00002 -0.02079 -0.02081 0.86386 D68 2.99476 -0.00002 -0.00002 -0.01972 -0.01974 2.97502 D69 -1.22634 -0.00001 -0.00002 -0.01905 -0.01907 -1.24541 D70 1.05592 -0.00003 0.00000 -0.00132 -0.00131 1.05461 D71 -3.11816 0.00007 0.00000 0.00142 0.00142 -3.11674 D72 -1.00704 0.00004 0.00000 -0.00052 -0.00052 -1.00756 D73 -1.20728 -0.00009 0.00000 -0.00921 -0.00921 -1.21649 D74 0.90182 0.00000 0.00000 -0.00647 -0.00647 0.89534 D75 3.01294 -0.00003 0.00000 -0.00842 -0.00842 3.00453 D76 -2.99038 -0.00004 0.00000 -0.00791 -0.00792 -2.99830 D77 -0.88128 0.00005 0.00000 -0.00518 -0.00518 -0.88646 D78 1.22984 0.00002 0.00000 -0.00712 -0.00712 1.22272 D79 -3.13965 0.00001 0.00001 0.01417 0.01419 -3.12547 D80 -1.03039 0.00003 0.00001 0.01455 0.01457 -1.01582 D81 1.03379 -0.00004 0.00002 0.01324 0.01325 1.04704 D82 -0.89167 0.00002 0.00001 0.01450 0.01452 -0.87715 D83 1.21760 0.00004 0.00001 0.01488 0.01490 1.23250 D84 -3.00141 -0.00003 0.00002 0.01357 0.01359 -2.98783 D85 0.89266 0.00005 0.00001 0.01687 0.01688 0.90954 D86 3.00193 0.00007 0.00001 0.01725 0.01726 3.01919 D87 -1.21708 -0.00001 0.00001 0.01593 0.01595 -1.20114 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.143223 0.001800 NO RMS Displacement 0.032299 0.001200 NO Predicted change in Energy=-4.456672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021351 1.340287 0.000004 2 6 0 -3.071648 1.378418 0.036943 3 8 0 -4.273590 1.401951 0.063822 4 6 0 1.028945 1.302137 -0.037009 5 8 0 2.230883 1.278582 -0.063981 6 6 0 -1.058786 -0.710382 -0.036305 7 8 0 -1.079433 -1.912473 -0.063249 8 6 0 -0.984002 3.390951 0.036369 9 8 0 -0.963472 4.593047 0.063383 10 15 0 -1.016975 1.337268 2.547019 11 6 0 -2.240923 2.529934 3.411366 12 1 0 -2.177886 2.446236 4.504848 13 1 0 -2.005535 3.558112 3.105411 14 1 0 -3.259777 2.287526 3.080927 15 6 0 -1.448915 -0.292568 3.453867 16 1 0 -0.703307 -1.052706 3.184904 17 1 0 -1.460197 -0.154875 4.543950 18 1 0 -2.437299 -0.630073 3.113964 19 6 0 0.602562 1.811907 3.451537 20 1 0 0.472828 1.798538 4.542367 21 1 0 1.387698 1.100110 3.163730 22 1 0 0.901307 2.817908 3.127774 23 15 0 -1.025591 1.343470 -2.547006 24 6 0 -0.593239 2.973388 -3.453521 25 1 0 -0.581552 2.835808 -4.543617 26 1 0 -1.338939 3.733517 -3.184771 27 1 0 0.395020 3.310842 -3.113205 28 6 0 -2.645146 0.869413 -3.451799 29 1 0 -3.430128 1.581358 -3.163942 30 1 0 -2.515284 0.882971 -4.542610 31 1 0 -2.944189 -0.136574 -3.128270 32 6 0 0.198222 0.150739 -3.411440 33 1 0 0.135308 0.234653 -4.504916 34 1 0 1.217076 0.392937 -3.080853 35 1 0 -0.037365 -0.877460 -3.105691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050985 0.000000 3 O 3.253449 1.202472 0.000000 4 C 2.050985 4.101970 5.304433 0.000000 5 O 3.253448 5.304431 6.506898 1.202471 0.000000 6 C 2.051332 2.901735 3.847978 2.899803 3.844303 7 O 3.253893 3.848236 4.604801 3.844433 4.597936 8 C 2.051326 2.899751 3.844251 2.901807 3.848072 9 O 3.253892 3.844339 4.597823 3.848362 4.604976 10 P 2.547020 3.244049 4.095850 3.296093 4.167655 11 C 3.813136 3.660987 4.075553 4.908240 5.800084 12 H 4.780618 4.679874 5.020480 5.676371 6.455606 13 H 3.940928 3.911925 4.363985 4.916533 5.760950 14 H 3.924271 3.182407 3.303783 5.393113 6.407478 15 C 3.844242 4.135314 4.726794 4.568270 5.327727 16 H 3.996393 4.629154 5.339795 4.350484 4.959801 17 H 4.803701 5.026020 5.514566 5.413308 6.075516 18 H 3.947655 3.728873 4.099323 5.067240 5.961059 19 C 3.843514 5.034599 5.951599 3.551285 3.910848 20 H 4.803710 5.747927 6.537823 4.639652 4.957777 21 H 3.983762 5.453441 6.461479 3.227112 3.340798 22 H 3.957641 5.235431 6.178373 3.511368 3.784785 23 P 2.547016 3.296114 4.167654 3.243904 4.095638 24 C 3.844104 4.568345 5.327860 4.134866 4.726206 25 H 4.803592 5.413510 6.075819 5.025471 5.513790 26 H 3.996398 4.350657 4.960013 4.628918 5.339444 27 H 3.947311 5.067098 5.960980 3.728235 4.098566 28 C 3.843615 3.551381 3.910884 5.034579 5.951503 29 H 3.983827 3.227283 3.340970 5.453348 6.461306 30 H 4.803781 4.639754 4.957842 5.747843 6.537639 31 H 3.957843 3.511413 3.784682 5.235607 6.178504 32 C 3.813178 4.908216 5.800006 3.660956 4.075441 33 H 4.780647 5.676376 6.455565 4.679775 5.020271 34 H 3.924246 5.393049 6.407378 3.182299 3.303588 35 H 3.941062 4.916504 5.760827 3.912093 4.364111 6 7 8 9 10 6 C 0.000000 7 O 1.202570 0.000000 8 C 4.102658 5.305217 0.000000 9 O 5.305221 6.507785 1.202575 0.000000 10 P 3.296692 4.168718 3.243773 4.095291 0.000000 11 C 4.876836 5.758211 3.702945 4.134889 1.915098 12 H 5.642578 6.408779 4.720715 5.080375 2.531920 13 H 5.383934 6.389473 3.238903 3.378006 2.494234 14 H 4.852726 5.681526 3.958034 4.437795 2.493634 15 C 3.536675 3.889822 5.046161 5.966596 1.914500 16 H 3.258794 3.381001 5.453269 6.456478 2.493443 17 H 4.631248 4.945747 5.754818 6.547136 2.531930 18 H 3.439614 3.685517 5.268045 6.225689 2.491822 19 C 4.613790 5.390160 4.083374 4.654760 1.914768 20 H 5.441025 6.114966 4.996214 5.471156 2.532528 21 H 4.416264 5.057250 4.544590 5.228839 2.493798 22 H 5.128566 6.040071 3.666000 4.002376 2.491862 23 P 3.243922 4.095499 3.296625 4.168661 5.094036 24 C 5.046212 5.966738 3.536437 3.889599 6.234013 25 H 5.754917 6.547346 4.631028 4.945522 7.260325 26 H 5.453398 6.456658 3.258692 3.380868 6.220858 27 H 5.267932 6.225693 3.439177 3.685140 6.158479 28 C 4.083857 4.655385 4.613553 5.389803 6.233429 29 H 4.545046 5.229428 4.415897 5.056707 6.204672 30 H 4.996693 5.471823 5.440757 6.114569 7.260451 31 H 3.666640 4.003185 5.128421 6.039801 6.172136 32 C 3.703124 4.135169 4.876885 5.758300 6.195787 33 H 4.720957 5.080762 5.642547 6.408764 7.230027 34 H 3.958047 4.437882 4.852824 5.681719 6.128270 35 H 3.239189 3.378404 5.384050 6.389612 6.149617 11 12 13 14 15 11 C 0.000000 12 H 1.098491 0.000000 13 H 1.098255 1.795661 0.000000 14 H 1.098187 1.795335 1.785528 0.000000 15 C 2.931826 3.022747 3.906274 3.174144 0.000000 16 H 3.905235 4.019854 4.791843 4.207553 1.098218 17 H 3.016701 2.698590 4.019087 3.368123 1.098803 18 H 3.180041 3.386079 4.210390 3.031492 1.098338 19 C 2.933017 3.040186 3.157722 3.909122 2.938942 20 H 3.029612 2.728957 3.362027 4.038225 3.041488 21 H 3.908019 4.040301 4.190370 4.797482 3.173343 22 H 3.168116 3.393508 2.999689 4.195011 3.912152 23 P 6.195719 7.229974 6.149370 6.128333 6.234284 24 C 7.073768 8.131705 6.734692 7.090829 7.688346 25 H 8.131963 9.196453 7.813902 8.099826 8.631268 26 H 6.765442 7.841630 6.327836 6.711146 7.764854 27 H 7.080116 8.087158 6.670457 7.264434 7.714343 28 C 7.072747 8.124834 7.115842 6.713071 7.104181 29 H 6.748976 7.818342 6.726203 6.286978 7.157667 30 H 8.127330 9.187716 8.118402 7.787514 8.152464 31 H 7.097301 8.094604 7.306884 6.673079 6.751645 32 C 7.626314 8.578041 7.676983 7.659924 7.074038 33 H 8.578013 9.561265 8.575876 8.560719 8.132032 34 H 7.659858 8.560646 7.659857 7.848517 7.090839 35 H 7.677111 8.576076 7.881991 7.659982 6.735160 16 17 18 19 20 16 H 0.000000 17 H 1.796104 0.000000 18 H 1.786164 1.795940 0.000000 19 C 3.159492 3.052306 3.913819 0.000000 20 H 3.369805 2.748165 4.050596 1.098599 0.000000 21 H 3.001227 3.404482 4.198406 1.098146 1.795948 22 H 4.190429 4.052122 4.799485 1.098230 1.795490 23 P 6.220958 7.260550 6.159090 6.233204 7.260273 24 C 7.764679 8.631176 7.714749 7.103436 8.151749 25 H 8.652479 9.607293 8.607826 8.146961 9.205582 26 H 7.992791 8.652596 7.740890 7.176531 8.169168 27 H 7.740352 8.607267 7.894966 6.736893 7.803904 28 C 7.177124 8.147716 6.738019 7.687129 8.630859 29 H 7.394707 8.142895 6.729654 7.751149 8.641032 30 H 8.169736 9.206297 7.805032 8.630775 9.607491 31 H 6.761436 7.814444 6.282195 7.724628 8.617386 32 C 6.765559 8.132157 7.080716 7.072723 8.127342 33 H 7.841804 9.196703 8.087855 8.124727 9.187654 34 H 6.710996 8.099723 7.264762 6.712915 7.787369 35 H 6.328173 7.814320 6.671207 7.116139 8.118747 21 22 23 24 25 21 H 0.000000 22 H 1.785692 0.000000 23 P 6.204490 6.171712 0.000000 24 C 7.156905 6.750651 1.914505 0.000000 25 H 8.142099 7.813413 2.531935 1.098805 0.000000 26 H 7.394108 6.760567 2.493442 1.098221 1.796101 27 H 6.728496 6.280855 2.491840 1.098338 1.795947 28 C 7.751275 7.724296 1.914769 2.938883 3.052409 29 H 7.967589 7.737963 2.493792 3.173254 3.404634 30 H 8.641070 8.616952 2.532524 3.041416 2.748253 31 H 7.738469 7.915484 2.491870 3.912111 4.052199 32 C 6.749001 7.097143 1.915090 2.931813 3.016532 33 H 7.818287 8.094314 2.531910 3.022727 2.698405 34 H 6.286814 6.672874 2.493604 3.174090 3.367841 35 H 6.726606 7.307047 2.494243 3.906278 4.018971 26 27 28 29 30 26 H 0.000000 27 H 1.786166 0.000000 28 C 3.159205 3.913800 0.000000 29 H 3.000882 4.198266 1.098145 0.000000 30 H 3.369440 4.050632 1.098598 1.795942 0.000000 31 H 4.190181 4.799502 1.098229 1.785692 1.795491 32 C 3.905193 3.180239 2.933064 3.908048 3.029657 33 H 4.019730 3.386332 3.040214 4.040316 2.728988 34 H 4.207550 3.031664 3.909142 4.797473 4.038239 35 H 4.791811 4.210568 3.157828 4.190468 3.362132 31 32 33 34 35 31 H 0.000000 32 C 3.168198 0.000000 33 H 3.393562 1.098494 0.000000 34 H 4.195087 1.098185 1.795335 0.000000 35 H 2.999842 1.098260 1.795673 1.785538 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000003 0.000070 -0.000024 2 6 0 -0.054121 1.410262 1.488254 3 8 0 -0.091082 2.236117 2.361487 4 6 0 0.054190 -1.410106 -1.488313 5 8 0 0.091244 -2.235943 -2.361558 6 6 0 0.054442 1.488650 -1.410389 7 8 0 0.092026 2.360333 -2.237994 8 6 0 -0.054503 -1.488444 1.410399 9 8 0 -0.092159 -2.360049 2.238090 10 15 0 -2.546765 0.000828 -0.036239 11 6 0 -3.431829 0.008937 1.662053 12 1 0 -4.523959 0.025149 1.545132 13 1 0 -3.133211 -0.889490 2.218670 14 1 0 -3.107602 0.895851 2.222656 15 6 0 -3.442434 1.466492 -0.881767 16 1 0 -3.160530 1.485672 -1.943014 17 1 0 -4.533767 1.376926 -0.790460 18 1 0 -3.107638 2.399854 -0.409438 19 6 0 -3.442184 -1.472424 -0.869360 20 1 0 -4.533879 -1.371224 -0.799490 21 1 0 -3.141548 -1.515439 -1.924676 22 1 0 -3.125041 -2.399463 -0.373249 23 15 0 2.546755 -0.000899 0.036209 24 6 0 3.442093 -1.466909 0.881498 25 1 0 4.533441 -1.377708 0.789980 26 1 0 3.160401 -1.486019 1.942806 27 1 0 3.106884 -2.400146 0.409217 28 6 0 3.442443 1.471951 0.869754 29 1 0 3.141757 1.514752 1.925064 30 1 0 4.534118 1.370526 0.799925 31 1 0 3.125531 2.399189 0.373869 32 6 0 3.431904 -0.008867 -1.662030 33 1 0 4.524027 -0.025319 -1.545046 34 1 0 3.107532 -0.895630 -2.222782 35 1 0 3.133492 0.889714 -2.218519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314107 0.2427256 0.2427059 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.8728220643 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574779870 A.U. after 15 cycles Convg = 0.2397D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. 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 -0.000000081 -0.000001101 -0.000000163 2 6 0.001667063 -0.000111839 -0.000112198 3 8 -0.001664585 0.000033337 0.000000998 4 6 -0.001670821 0.000111597 0.000113024 5 8 0.001667931 -0.000033488 -0.000001108 6 6 0.000060774 0.001507841 -0.000082715 7 8 -0.000020556 -0.001407646 0.000014846 8 6 -0.000060095 -0.001500225 0.000082725 9 8 0.000020477 0.001399705 -0.000014979 10 15 -0.000341254 0.000360738 -0.000174394 11 6 0.000096778 -0.000065574 -0.000173409 12 1 -0.000019809 0.000122582 0.000269264 13 1 0.000035940 0.000082814 -0.000026592 14 1 -0.000084636 -0.000062379 0.000058901 15 6 0.000132792 0.000028974 0.000059910 16 1 -0.000006087 -0.000096342 -0.000076348 17 1 0.000107737 -0.000099245 0.000018876 18 1 -0.000083649 -0.000024104 0.000026502 19 6 -0.000122006 -0.000141886 -0.000040978 20 1 0.000033136 -0.000070035 0.000176964 21 1 0.000054250 -0.000064607 -0.000052246 22 1 0.000058469 0.000172247 -0.000081685 23 15 0.000338433 -0.000349611 0.000173391 24 6 -0.000134421 -0.000028100 -0.000061212 25 1 -0.000107430 0.000099670 -0.000017469 26 1 0.000008085 0.000094970 0.000076846 27 1 0.000083945 0.000023037 -0.000027606 28 6 0.000123609 0.000138313 0.000042492 29 1 -0.000054458 0.000065057 0.000053311 30 1 -0.000032710 0.000069301 -0.000177779 31 1 -0.000059352 -0.000173070 0.000081225 32 6 -0.000099658 0.000060818 0.000171273 33 1 0.000019783 -0.000123638 -0.000266508 34 1 0.000087057 0.000060724 -0.000058804 35 1 -0.000034651 -0.000078834 0.000025644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670821 RMS 0.000446117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001667872 RMS 0.000237730 Search for a local minimum. Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 14 Trust test= 7.72D-01 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00066 0.00145 0.00230 0.00233 0.00238 Eigenvalues --- 0.00238 0.00238 0.00269 0.02276 0.02425 Eigenvalues --- 0.02492 0.04007 0.04370 0.05502 0.05518 Eigenvalues --- 0.05521 0.05523 0.05533 0.05783 0.05828 Eigenvalues --- 0.05868 0.05877 0.05877 0.06167 0.06421 Eigenvalues --- 0.06421 0.06640 0.08478 0.10128 0.11429 Eigenvalues --- 0.12334 0.12543 0.13257 0.13416 0.13786 Eigenvalues --- 0.14937 0.15471 0.15471 0.15493 0.15718 Eigenvalues --- 0.15822 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16053 0.16133 Eigenvalues --- 0.16525 0.17782 0.18134 0.20714 0.21293 Eigenvalues --- 0.21296 0.21296 0.21297 0.21412 0.22084 Eigenvalues --- 0.24282 0.24986 0.24996 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.25049 0.27130 0.37002 0.37214 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.37266 0.37284 0.37652 0.38102 Eigenvalues --- 0.61931 0.61931 0.62151 1.041921000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-2.45379920D-05. Quartic linear search produced a step of -0.22173. Iteration 1 RMS(Cart)= 0.01160651 RMS(Int)= 0.00011589 Iteration 2 RMS(Cart)= 0.00011964 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87580 -0.00001 0.00001 -0.00021 -0.00019 3.87561 R2 3.87580 -0.00001 0.00001 -0.00020 -0.00019 3.87561 R3 3.87646 -0.00010 -0.00016 0.00022 0.00006 3.87652 R4 3.87644 -0.00010 -0.00016 0.00024 0.00007 3.87652 R5 4.81317 -0.00002 0.00125 -0.00840 -0.00716 4.80602 R6 4.81316 -0.00002 0.00125 -0.00841 -0.00717 4.80600 R7 2.27234 0.00166 0.00028 0.00040 0.00068 2.27302 R8 2.27234 0.00167 0.00028 0.00040 0.00068 2.27302 R9 2.27253 0.00141 0.00025 0.00020 0.00045 2.27297 R10 2.27254 0.00140 0.00025 0.00019 0.00044 2.27298 R11 3.61901 0.00009 0.00003 -0.00039 -0.00037 3.61864 R12 3.61788 0.00014 0.00016 0.00025 0.00040 3.61828 R13 3.61839 -0.00001 0.00007 -0.00054 -0.00047 3.61792 R14 2.07585 0.00026 0.00008 0.00049 0.00057 2.07642 R15 2.07540 0.00010 0.00000 0.00023 0.00023 2.07564 R16 2.07527 0.00007 0.00003 0.00011 0.00014 2.07542 R17 2.07533 0.00008 0.00000 0.00023 0.00023 2.07556 R18 2.07644 0.00001 0.00000 0.00008 0.00007 2.07651 R19 2.07556 0.00008 0.00003 0.00018 0.00021 2.07576 R20 2.07605 0.00017 0.00005 0.00028 0.00032 2.07638 R21 2.07520 0.00010 0.00005 0.00011 0.00015 2.07535 R22 2.07535 0.00019 0.00003 0.00054 0.00057 2.07592 R23 3.61789 0.00014 0.00015 0.00028 0.00043 3.61832 R24 3.61839 -0.00001 0.00007 -0.00054 -0.00047 3.61792 R25 3.61900 0.00009 0.00003 -0.00039 -0.00036 3.61864 R26 2.07644 0.00000 0.00000 0.00007 0.00007 2.07651 R27 2.07534 0.00007 0.00000 0.00023 0.00023 2.07557 R28 2.07556 0.00008 0.00003 0.00018 0.00020 2.07576 R29 2.07519 0.00010 0.00005 0.00011 0.00016 2.07535 R30 2.07605 0.00017 0.00005 0.00028 0.00033 2.07638 R31 2.07535 0.00020 0.00003 0.00055 0.00057 2.07592 R32 2.07585 0.00025 0.00008 0.00048 0.00057 2.07642 R33 2.07527 0.00007 0.00003 0.00012 0.00015 2.07542 R34 2.07541 0.00009 0.00000 0.00022 0.00022 2.07563 A1 1.57146 -0.00002 0.00000 -0.00012 -0.00012 1.57134 A2 1.57009 0.00002 0.00000 0.00011 0.00011 1.57020 A3 1.55452 0.00026 0.00010 0.00000 0.00010 1.55463 A4 1.58712 -0.00026 -0.00009 -0.00005 -0.00014 1.58698 A5 1.57013 0.00002 0.00000 0.00011 0.00011 1.57024 A6 1.57151 -0.00002 0.00000 -0.00010 -0.00011 1.57140 A7 1.58710 -0.00026 -0.00010 0.00000 -0.00010 1.58700 A8 1.55444 0.00026 0.00009 0.00005 0.00014 1.55458 A9 1.58734 0.00008 -0.00002 -0.00087 -0.00089 1.58645 A10 1.55431 -0.00008 0.00002 0.00089 0.00091 1.55522 A11 1.55422 -0.00008 0.00002 0.00087 0.00089 1.55511 A12 1.58731 0.00008 -0.00002 -0.00089 -0.00091 1.58640 A13 2.03700 0.00014 0.00099 -0.00073 0.00025 2.03725 A14 2.06496 -0.00007 -0.00074 0.00233 0.00159 2.06655 A15 2.06411 -0.00010 -0.00033 -0.00024 -0.00056 2.06355 A16 1.74385 0.00002 0.00031 -0.00062 -0.00031 1.74354 A17 1.74465 -0.00002 0.00052 -0.00211 -0.00160 1.74306 A18 1.74985 0.00003 -0.00069 0.00095 0.00026 1.75011 A19 1.94459 0.00018 -0.00031 0.00381 0.00350 1.94809 A20 1.89686 -0.00006 0.00002 -0.00034 -0.00032 1.89654 A21 1.89617 0.00002 0.00021 -0.00215 -0.00195 1.89423 A22 1.91383 -0.00008 -0.00001 -0.00083 -0.00084 1.91299 A23 1.91340 -0.00008 -0.00003 -0.00020 -0.00022 1.91318 A24 1.89829 0.00003 0.00014 -0.00038 -0.00025 1.89804 A25 1.89659 0.00000 -0.00027 0.00138 0.00111 1.89769 A26 1.94502 0.00010 0.00004 0.00038 0.00041 1.94544 A27 1.89446 0.00002 0.00022 -0.00010 0.00012 1.89457 A28 1.91417 -0.00006 -0.00007 -0.00020 -0.00027 1.91391 A29 1.89914 -0.00004 -0.00010 0.00017 0.00007 1.89921 A30 1.91376 -0.00003 0.00018 -0.00160 -0.00142 1.91234 A31 1.94567 0.00006 -0.00022 0.00209 0.00188 1.94754 A32 1.89679 -0.00007 -0.00031 0.00054 0.00023 1.89702 A33 1.89429 0.00000 0.00044 -0.00210 -0.00166 1.89263 A34 1.91428 -0.00002 -0.00022 0.00097 0.00075 1.91504 A35 1.91345 0.00002 0.00023 -0.00096 -0.00073 1.91272 A36 1.89863 0.00001 0.00009 -0.00062 -0.00053 1.89810 A37 2.06483 -0.00006 -0.00072 0.00230 0.00158 2.06642 A38 2.06421 -0.00010 -0.00032 -0.00032 -0.00063 2.06357 A39 2.03704 0.00014 0.00097 -0.00064 0.00032 2.03737 A40 1.74980 0.00003 -0.00067 0.00090 0.00023 1.75003 A41 1.74385 0.00002 0.00031 -0.00065 -0.00034 1.74351 A42 1.74470 -0.00002 0.00050 -0.00202 -0.00152 1.74317 A43 1.94502 0.00010 0.00003 0.00039 0.00042 1.94545 A44 1.89658 0.00000 -0.00026 0.00135 0.00108 1.89766 A45 1.89447 0.00002 0.00021 -0.00006 0.00015 1.89462 A46 1.91416 -0.00006 -0.00007 -0.00021 -0.00028 1.91389 A47 1.91377 -0.00003 0.00018 -0.00160 -0.00142 1.91235 A48 1.89914 -0.00004 -0.00010 0.00015 0.00005 1.89919 A49 1.89678 -0.00007 -0.00030 0.00047 0.00017 1.89695 A50 1.94566 0.00006 -0.00022 0.00211 0.00189 1.94755 A51 1.89430 0.00000 0.00043 -0.00206 -0.00163 1.89268 A52 1.91428 -0.00002 -0.00022 0.00097 0.00076 1.91504 A53 1.89864 0.00001 0.00009 -0.00062 -0.00054 1.89810 A54 1.91346 0.00002 0.00023 -0.00095 -0.00072 1.91273 A55 1.94458 0.00018 -0.00031 0.00379 0.00348 1.94806 A56 1.89614 0.00002 0.00022 -0.00217 -0.00195 1.89419 A57 1.89688 -0.00006 0.00001 -0.00029 -0.00028 1.89660 A58 1.91340 -0.00008 -0.00003 -0.00022 -0.00025 1.91316 A59 1.91384 -0.00008 -0.00002 -0.00081 -0.00083 1.91301 A60 1.89830 0.00003 0.00014 -0.00039 -0.00025 1.89805 A61 3.13725 0.00009 -0.00003 0.00068 0.00065 3.13790 A62 3.14598 -0.00009 0.00003 -0.00069 -0.00065 3.14532 A63 3.14630 -0.00011 0.00002 -0.00063 -0.00061 3.14569 A64 3.13686 0.00011 -0.00002 0.00063 0.00061 3.13746 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00001 -0.00002 -0.00002 3.14151 A68 3.14034 -0.00001 -0.00003 -0.00003 -0.00006 3.14028 A69 3.14030 -0.00001 -0.00003 -0.00004 -0.00007 3.14023 A70 3.14301 -0.00001 -0.00009 0.00041 0.00031 3.14332 A71 3.14304 -0.00001 -0.00010 0.00042 0.00032 3.14336 D1 -0.75366 -0.00006 -0.00776 0.01001 0.00225 -0.75141 D2 1.32929 0.00003 -0.00708 0.01051 0.00343 1.33272 D3 -2.83702 -0.00007 -0.00910 0.01391 0.00481 -2.83221 D4 2.38794 -0.00006 -0.00776 0.01001 0.00226 2.39020 D5 -1.81229 0.00004 -0.00708 0.01052 0.00344 -1.80885 D6 0.30458 -0.00007 -0.00910 0.01392 0.00482 0.30940 D7 -2.32485 -0.00005 -0.00776 0.01011 0.00235 -2.32250 D8 -0.24190 0.00005 -0.00708 0.01061 0.00354 -0.23836 D9 1.87498 -0.00006 -0.00911 0.01402 0.00491 1.87989 D10 0.81670 -0.00005 -0.00776 0.01010 0.00235 0.81905 D11 2.89965 0.00005 -0.00707 0.01060 0.00353 2.90318 D12 -1.26666 -0.00006 -0.00910 0.01401 0.00491 -1.26175 D13 1.05883 -0.00010 -0.00053 -0.00089 -0.00141 1.05742 D14 -1.05794 0.00001 0.00146 -0.00410 -0.00264 -1.06058 D15 -3.14151 0.00000 0.00015 -0.00035 -0.00020 3.14148 D16 -3.14137 0.00000 0.00016 -0.00040 -0.00025 3.14157 D17 1.02505 0.00011 0.00214 -0.00362 -0.00148 1.02357 D18 -1.05853 0.00010 0.00084 0.00013 0.00097 -1.05756 D19 -1.02449 -0.00011 -0.00188 0.00302 0.00115 -1.02334 D20 -3.14126 0.00000 0.00011 -0.00019 -0.00008 -3.14134 D21 1.05835 -0.00001 -0.00120 0.00356 0.00236 1.06071 D22 1.81251 -0.00003 0.00723 -0.01089 -0.00366 1.80885 D23 -0.30427 0.00007 0.00922 -0.01413 -0.00491 -0.30918 D24 -2.38781 0.00006 0.00791 -0.01037 -0.00246 -2.39027 D25 -1.32910 -0.00003 0.00723 -0.01089 -0.00366 -1.33276 D26 2.83732 0.00007 0.00922 -0.01413 -0.00491 2.83240 D27 0.75378 0.00006 0.00791 -0.01037 -0.00246 0.75131 D28 -2.89949 -0.00005 0.00723 -0.01099 -0.00376 -2.90325 D29 1.26692 0.00006 0.00922 -0.01423 -0.00501 1.26191 D30 -0.81662 0.00005 0.00791 -0.01047 -0.00256 -0.81918 D31 0.24214 -0.00005 0.00723 -0.01098 -0.00375 0.23839 D32 -1.87463 0.00006 0.00922 -0.01422 -0.00500 -1.87963 D33 2.32502 0.00005 0.00791 -0.01046 -0.00255 2.32246 D34 3.12560 0.00008 0.00319 0.00183 0.00502 3.13062 D35 -1.04693 0.00005 0.00299 0.00297 0.00596 -1.04097 D36 1.01593 0.00005 0.00329 0.00110 0.00439 1.02032 D37 0.87715 0.00006 0.00327 -0.00021 0.00306 0.88021 D38 2.98781 0.00003 0.00307 0.00093 0.00400 2.99180 D39 -1.23252 0.00003 0.00337 -0.00094 0.00243 -1.23010 D40 -0.90959 0.00002 0.00381 -0.00060 0.00320 -0.90638 D41 1.20107 -0.00001 0.00361 0.00054 0.00414 1.20521 D42 -3.01926 0.00000 0.00390 -0.00133 0.00257 -3.01669 D43 1.07781 -0.00017 -0.00532 -0.01959 -0.02491 1.05291 D44 -3.09420 -0.00017 -0.00556 -0.01869 -0.02425 -3.11844 D45 -0.98494 -0.00013 -0.00517 -0.02051 -0.02568 -1.01061 D46 -2.97536 -0.00001 -0.00425 -0.01956 -0.02382 -2.99918 D47 -0.86418 -0.00002 -0.00450 -0.01866 -0.02315 -0.88734 D48 1.24508 0.00002 -0.00410 -0.02048 -0.02458 1.22049 D49 -1.19289 -0.00002 -0.00379 -0.02169 -0.02549 -1.21838 D50 0.91829 -0.00002 -0.00404 -0.02079 -0.02483 0.89346 D51 3.02755 0.00001 -0.00365 -0.02261 -0.02626 3.00129 D52 3.11661 0.00012 0.00034 0.01657 0.01691 3.13352 D53 -1.05472 0.00009 -0.00027 0.01946 0.01919 -1.03554 D54 1.00744 0.00006 -0.00010 0.01784 0.01775 1.02519 D55 0.88648 0.00002 -0.00116 0.01940 0.01824 0.90472 D56 2.99834 -0.00001 -0.00177 0.02229 0.02051 3.01885 D57 -1.22268 -0.00004 -0.00160 0.02067 0.01907 -1.20361 D58 -0.89533 -0.00001 -0.00144 0.02030 0.01886 -0.87647 D59 1.21652 -0.00004 -0.00205 0.02319 0.02114 1.23766 D60 -3.00450 -0.00007 -0.00188 0.02158 0.01970 -2.98480 D61 3.09385 0.00017 0.00566 0.01844 0.02410 3.11795 D62 -1.07818 0.00017 0.00542 0.01932 0.02474 -1.05344 D63 0.98457 0.00014 0.00527 0.02022 0.02550 1.01007 D64 -0.91864 0.00002 0.00417 0.02038 0.02455 -0.89408 D65 1.19252 0.00002 0.00393 0.02126 0.02519 1.21771 D66 -3.02792 -0.00001 0.00379 0.02216 0.02595 -3.00197 D67 0.86386 0.00002 0.00461 0.01834 0.02295 0.88681 D68 2.97502 0.00001 0.00437 0.01921 0.02358 2.99860 D69 -1.24541 -0.00002 0.00422 0.02012 0.02434 -1.22107 D70 1.05461 -0.00009 0.00029 -0.01930 -0.01901 1.03560 D71 -3.11674 -0.00012 -0.00031 -0.01644 -0.01675 -3.13350 D72 -1.00756 -0.00006 0.00012 -0.01766 -0.01755 -1.02511 D73 -1.21649 0.00004 0.00204 -0.02291 -0.02087 -1.23736 D74 0.89534 0.00001 0.00144 -0.02005 -0.01862 0.87673 D75 3.00453 0.00006 0.00187 -0.02128 -0.01941 2.98511 D76 -2.99830 0.00001 0.00176 -0.02198 -0.02023 -3.01853 D77 -0.88646 -0.00002 0.00115 -0.01913 -0.01798 -0.90444 D78 1.22272 0.00004 0.00158 -0.02035 -0.01877 1.20395 D79 -3.12547 -0.00008 -0.00314 -0.00247 -0.00561 -3.13108 D80 -1.01582 -0.00005 -0.00323 -0.00180 -0.00502 -1.02085 D81 1.04704 -0.00005 -0.00293 -0.00365 -0.00659 1.04046 D82 -0.87715 -0.00006 -0.00322 -0.00042 -0.00364 -0.88079 D83 1.23250 -0.00003 -0.00330 0.00025 -0.00305 1.22944 D84 -2.98783 -0.00003 -0.00301 -0.00160 -0.00461 -2.99244 D85 0.90954 -0.00002 -0.00374 -0.00007 -0.00381 0.90573 D86 3.01919 0.00000 -0.00382 0.00060 -0.00322 3.01597 D87 -1.20114 0.00001 -0.00353 -0.00125 -0.00478 -1.20592 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.045197 0.001800 NO RMS Displacement 0.011607 0.001200 NO Predicted change in Energy=-2.098900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021276 1.340232 0.000001 2 6 0 -3.071404 1.383052 0.035493 3 8 0 -4.273681 1.409399 0.060754 4 6 0 1.028851 1.297381 -0.035565 5 8 0 2.231127 1.271000 -0.060911 6 6 0 -1.063605 -0.710392 -0.035373 7 8 0 -1.086831 -1.912700 -0.061041 8 6 0 -0.979047 3.390856 0.035429 9 8 0 -0.955958 4.593167 0.061168 10 15 0 -1.018466 1.336137 2.543230 11 6 0 -2.242612 2.528215 3.407679 12 1 0 -2.179158 2.450168 4.501859 13 1 0 -2.010664 3.556018 3.097425 14 1 0 -3.261046 2.281527 3.078865 15 6 0 -1.448780 -0.293362 3.451904 16 1 0 -0.717644 -1.061020 3.164686 17 1 0 -1.436490 -0.160848 4.542656 18 1 0 -2.448051 -0.618497 3.132015 19 6 0 0.599591 1.814542 3.447885 20 1 0 0.476539 1.784515 4.539331 21 1 0 1.391724 1.116820 3.144879 22 1 0 0.884562 2.828930 3.137113 23 15 0 -1.024052 1.344532 -2.543218 24 6 0 -0.593722 2.974244 -3.451539 25 1 0 -0.605469 2.841846 -4.542311 26 1 0 -1.325230 3.741653 -3.164595 27 1 0 0.405292 3.299670 -3.131147 28 6 0 -2.642178 0.866545 -3.447972 29 1 0 -3.434111 1.564484 -3.144940 30 1 0 -2.519082 0.896616 -4.539412 31 1 0 -2.927458 -0.147776 -3.137265 32 6 0 0.200129 0.152696 -3.407944 33 1 0 0.136245 0.230598 -4.502109 34 1 0 1.218604 0.399794 -3.079558 35 1 0 -0.031331 -0.875149 -3.097468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050882 0.000000 3 O 3.253708 1.202831 0.000000 4 C 2.050884 4.101766 5.304590 0.000000 5 O 3.253710 5.304591 6.507417 1.202832 0.000000 6 C 2.051366 2.901515 3.848031 2.899919 3.844714 7 O 3.254165 3.848355 4.605126 3.844657 4.598347 8 C 2.051366 2.899869 3.844663 2.901609 3.848153 9 O 3.254166 3.844556 4.598225 3.848510 4.605345 10 P 2.543234 3.241219 4.094445 3.292900 4.164810 11 C 3.809886 3.656492 4.071720 4.906460 5.798796 12 H 4.779056 4.677955 5.019327 5.675250 6.454449 13 H 3.934797 3.901586 4.353228 4.914846 5.761004 14 H 3.921991 3.178889 3.300763 5.391793 6.406506 15 C 3.842789 4.137045 4.730683 4.564161 5.322482 16 H 3.984148 4.615791 5.327548 4.342109 4.953588 17 H 4.802224 5.036972 5.531977 5.400412 6.057593 18 H 3.960028 3.739414 4.108276 5.078682 5.971573 19 C 3.839282 5.030588 5.948578 3.547696 3.907556 20 H 4.800662 5.747489 6.539340 4.633792 4.950202 21 H 3.970232 5.445978 6.457108 3.206166 3.317447 22 H 3.961050 5.230705 6.171428 3.525953 3.803648 23 P 2.543224 3.292854 4.164729 3.241135 4.094318 24 C 3.842646 4.564011 5.322316 4.136845 4.730451 25 H 4.802118 5.400482 6.057714 5.036580 5.531436 26 H 3.984203 4.341967 4.953347 4.615950 5.327725 27 H 3.959620 5.078234 5.971110 3.739066 4.107983 28 C 3.839299 3.547610 3.907383 5.030566 5.948518 29 H 3.970228 3.206186 3.317439 5.445878 6.456956 30 H 4.800675 4.633728 4.950060 5.747441 6.539236 31 H 3.961078 3.525699 3.803214 5.230813 6.171538 32 C 3.810008 4.906523 5.798806 3.656505 4.071632 33 H 4.779136 5.675121 6.454203 4.678118 5.019483 34 H 3.922393 5.392079 6.406720 3.179239 3.300975 35 H 3.934745 4.914973 5.761168 3.901170 4.352626 6 7 8 9 10 6 C 0.000000 7 O 1.202806 0.000000 8 C 4.102731 5.305529 0.000000 9 O 5.305530 6.508331 1.202808 0.000000 10 P 3.292341 4.164354 3.242297 4.095459 0.000000 11 C 4.871677 5.752354 3.703082 4.137468 1.914904 12 H 5.640928 6.406860 4.719551 5.080197 2.534660 13 H 5.377136 6.382496 3.235325 3.377416 2.493885 14 H 4.845493 5.672545 3.962403 4.445628 2.491954 15 C 3.533182 3.885106 5.046426 5.968093 1.914713 16 H 3.237747 3.356632 5.447915 6.454335 2.494606 17 H 4.625947 4.938145 5.756644 6.550977 2.532472 18 H 3.457959 3.704523 5.274632 6.230401 2.492183 19 C 4.612440 5.389705 4.076974 4.648693 1.914519 20 H 5.433647 6.105486 4.998420 5.476725 2.533871 21 H 4.413767 5.059560 4.523325 5.206330 2.493812 22 H 5.136810 6.049598 3.661863 3.995182 2.490511 23 P 3.242463 4.095694 3.292247 4.164264 5.086458 24 C 5.046537 5.968321 3.532844 3.884744 6.229049 25 H 5.756803 6.551275 4.625655 4.937812 7.255523 26 H 5.448044 6.454501 3.237754 3.356633 6.201603 27 H 5.274664 6.230633 3.457154 3.703649 6.170989 28 C 4.077310 4.649151 4.612183 5.389352 6.225066 29 H 4.523690 5.206819 4.413357 5.058981 6.184073 30 H 4.998725 5.477171 5.433426 6.105177 7.253195 31 H 3.662270 3.995750 5.136557 6.049242 6.173676 32 C 3.703537 4.138102 4.871648 5.752309 6.188859 33 H 4.719835 5.080623 5.640954 6.406904 7.224429 34 H 3.963339 4.446809 4.845541 5.672500 6.123476 35 H 3.235608 3.377940 5.376989 6.382350 6.138541 11 12 13 14 15 11 C 0.000000 12 H 1.098794 0.000000 13 H 1.098379 1.795474 0.000000 14 H 1.098263 1.795503 1.785533 0.000000 15 C 2.931454 3.027014 3.906289 3.170728 0.000000 16 H 3.907323 4.031438 4.795149 4.201057 1.098341 17 H 3.028046 2.714889 4.029076 3.381846 1.098841 18 H 3.165437 3.371273 4.197509 3.012296 1.098447 19 C 2.930710 3.039133 3.157371 3.906248 2.939235 20 H 3.037681 2.738106 3.376906 4.043454 3.034292 21 H 3.907620 4.046036 4.186667 4.796787 3.186117 22 H 3.153228 3.375259 2.985391 4.181998 3.910535 23 P 6.188632 7.224251 6.138479 6.122901 6.229332 24 C 7.068709 8.126795 6.725705 7.088064 7.685434 25 H 8.122866 9.188412 7.800653 8.090017 8.628336 26 H 6.746021 7.821230 6.302156 6.697771 7.750785 27 H 7.096674 8.103321 6.685632 7.283056 7.725544 28 C 7.065461 8.119239 7.104526 6.707068 7.097737 29 H 6.729432 7.799543 6.705186 6.267364 7.135228 30 H 8.117561 9.180068 8.102604 7.778601 8.150014 31 H 7.103959 8.103424 7.309580 6.682296 6.754616 32 C 7.619894 8.573469 7.667466 7.654434 7.069327 33 H 8.573374 9.558191 8.568579 8.556814 8.127310 34 H 7.654700 8.557260 7.651473 7.844384 7.089104 35 H 7.667436 8.568586 7.869542 7.651323 6.726211 16 17 18 19 20 16 H 0.000000 17 H 1.796066 0.000000 18 H 1.786394 1.795162 0.000000 19 C 3.175557 3.040776 3.912490 0.000000 20 H 3.378282 2.728393 4.038346 1.098771 0.000000 21 H 3.031964 3.403676 4.213712 1.098227 1.796630 22 H 4.207081 4.037525 4.794903 1.098531 1.795412 23 P 6.201672 7.255748 6.171672 6.224985 7.253128 24 C 7.750687 8.628222 7.725899 7.097250 8.149535 25 H 8.639604 9.604343 8.617678 8.145598 9.206787 26 H 7.968351 8.639653 7.740732 7.151474 8.150291 27 H 7.740421 8.617111 7.919647 6.747372 7.819016 28 C 7.151684 8.146125 6.748278 7.678581 8.623577 29 H 7.354172 8.128123 6.718473 7.732957 8.624942 30 H 8.150499 9.207290 7.819936 8.623550 9.601338 31 H 6.740318 7.823321 6.305180 7.723663 8.616907 32 C 6.746472 8.123354 7.097793 7.065671 8.117785 33 H 7.821582 9.188825 8.104283 8.119481 9.180311 34 H 6.698777 8.090859 7.284567 6.707623 7.779177 35 H 6.302392 7.801038 6.686768 7.104516 8.102620 21 22 23 24 25 21 H 0.000000 22 H 1.785664 0.000000 23 P 6.184033 6.173524 0.000000 24 C 7.134756 6.754019 1.914731 0.000000 25 H 8.127569 7.822654 2.532496 1.098841 0.000000 26 H 7.353982 6.740012 2.494595 1.098343 1.796055 27 H 6.717617 6.304156 2.492238 1.098445 1.795167 28 C 7.733090 7.723483 1.914520 2.939147 3.040983 29 H 7.940460 7.727480 2.493759 3.185787 3.403750 30 H 8.625034 8.616708 2.533877 3.034307 2.728707 31 H 7.727863 7.922127 2.490549 3.910512 4.037775 32 C 6.729704 7.104115 1.914901 2.931422 3.027756 33 H 7.799874 8.103642 2.534639 3.027233 2.714842 34 H 6.267991 6.682760 2.491926 3.170282 3.380903 35 H 6.705216 7.309518 2.493927 3.906338 4.029052 26 27 28 29 30 26 H 0.000000 27 H 1.786387 0.000000 28 C 3.175043 3.912487 0.000000 29 H 3.031143 4.213322 1.098228 0.000000 30 H 3.377816 4.038545 1.098772 1.796630 0.000000 31 H 4.206607 4.795013 1.098531 1.785663 1.795422 32 C 3.907243 3.165779 2.930852 3.907687 3.037720 33 H 4.031421 3.372110 3.038959 4.045813 2.737833 34 H 4.200755 3.012212 3.906306 4.796721 4.043303 35 H 4.795158 4.197724 3.157985 4.187239 3.377463 31 32 33 34 35 31 H 0.000000 32 C 3.153625 0.000000 33 H 3.375240 1.098793 0.000000 34 H 4.182462 1.098265 1.795488 0.000000 35 H 2.986336 1.098378 1.795488 1.785536 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000073 0.000055 2 6 0 0.053658 1.064008 -1.752453 3 8 0 0.089583 1.686912 -2.780802 4 6 0 -0.053732 -1.063837 1.752576 5 8 0 -0.089742 -1.686711 2.780942 6 6 0 -0.052642 1.753153 1.064030 7 8 0 -0.088448 2.780140 1.689136 8 6 0 0.052697 -1.752954 -1.064004 9 8 0 0.088576 -2.779869 -1.689227 10 15 0 2.542979 0.008634 0.034994 11 6 0 3.428246 -0.338273 -1.627177 12 1 0 4.521122 -0.303612 -1.518696 13 1 0 3.124842 -1.330862 -1.986552 14 1 0 3.106178 0.415476 -2.358146 15 6 0 3.441306 1.616963 0.556925 16 1 0 3.141158 1.871735 1.582281 17 1 0 4.533010 1.501381 0.509229 18 1 0 3.127321 2.426653 -0.115682 19 6 0 3.437633 -1.260880 1.154508 20 1 0 4.529808 -1.166681 1.079815 21 1 0 3.121770 -1.097893 2.193627 22 1 0 3.133135 -2.270599 0.847066 23 15 0 -2.542968 -0.008680 -0.034965 24 6 0 -3.440939 -1.617197 -0.556993 25 1 0 -4.532667 -1.502003 -0.508903 26 1 0 -3.141064 -1.871559 -1.582533 27 1 0 -3.126446 -2.426993 0.115247 28 6 0 -3.437716 1.260518 -1.154763 29 1 0 -3.121827 1.097241 -2.193830 30 1 0 -4.529885 1.166258 -1.080057 31 1 0 -3.133280 2.270346 -0.847619 32 6 0 -3.428510 0.338003 1.627102 33 1 0 -4.521368 0.303695 1.518336 34 1 0 -3.106866 -0.416115 2.357880 35 1 0 -3.124888 1.330366 1.986913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314031 0.2431119 0.2430570 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1232.2896175545 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10148. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574717085 A.U. after 14 cycles Convg = 0.9197D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10148. 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 -0.000000886 0.000000474 -0.000000065 2 6 0.000801236 0.000007376 -0.000078595 3 8 -0.000870945 0.000024355 0.000026457 4 6 -0.000798216 -0.000007819 0.000079838 5 8 0.000868747 -0.000024279 -0.000026548 6 6 -0.000022397 0.000869184 -0.000093059 7 8 -0.000022726 -0.000857294 -0.000005153 8 6 0.000023315 -0.000868164 0.000093387 9 8 0.000022922 0.000854745 0.000005091 10 15 -0.000058763 0.000049564 0.001040274 11 6 -0.000187353 0.000087883 -0.000217354 12 1 0.000143247 -0.000102465 0.000018331 13 1 0.000033613 -0.000029979 -0.000027512 14 1 -0.000095545 0.000074418 0.000093870 15 6 -0.000064725 0.000008271 0.000123936 16 1 0.000002353 0.000063600 -0.000033246 17 1 0.000068475 0.000024456 0.000017806 18 1 0.000032028 -0.000031397 -0.000157766 19 6 0.000169015 0.000145790 -0.000226351 20 1 -0.000049402 -0.000070259 -0.000015560 21 1 -0.000015032 -0.000077491 0.000143024 22 1 0.000090453 -0.000022456 -0.000048790 23 15 0.000060067 -0.000033945 -0.001043418 24 6 0.000059947 -0.000008667 -0.000123595 25 1 -0.000068324 -0.000025651 -0.000017394 26 1 -0.000000896 -0.000063380 0.000033745 27 1 -0.000030758 0.000027489 0.000157680 28 6 -0.000165897 -0.000149242 0.000227207 29 1 0.000013251 0.000076285 -0.000143560 30 1 0.000049065 0.000069683 0.000015991 31 1 -0.000088834 0.000021946 0.000047639 32 6 0.000187172 -0.000088037 0.000217048 33 1 -0.000143558 0.000100706 -0.000018668 34 1 0.000095094 -0.000075976 -0.000091388 35 1 -0.000035742 0.000030277 0.000026700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043418 RMS 0.000287591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000871612 RMS 0.000160753 Search for a local minimum. Step number 15 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 14 Trust test=-2.99D+00 RLast= 1.35D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.91239. Iteration 1 RMS(Cart)= 0.01059055 RMS(Int)= 0.00009651 Iteration 2 RMS(Cart)= 0.00009960 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87561 0.00007 0.00018 0.00000 0.00018 3.87578 R2 3.87561 0.00007 0.00017 0.00000 0.00017 3.87578 R3 3.87652 -0.00001 -0.00006 0.00000 -0.00006 3.87646 R4 3.87652 -0.00001 -0.00007 0.00000 -0.00007 3.87645 R5 4.80602 0.00071 0.00653 0.00000 0.00653 4.81254 R6 4.80600 0.00071 0.00654 0.00000 0.00654 4.81253 R7 2.27302 0.00087 -0.00062 0.00000 -0.00062 2.27240 R8 2.27302 0.00087 -0.00062 0.00000 -0.00062 2.27240 R9 2.27297 0.00086 -0.00041 0.00000 -0.00041 2.27257 R10 2.27298 0.00085 -0.00040 0.00000 -0.00040 2.27258 R11 3.61864 0.00003 0.00033 0.00000 0.00033 3.61898 R12 3.61828 -0.00007 -0.00037 0.00000 -0.00037 3.61792 R13 3.61792 0.00007 0.00043 0.00000 0.00043 3.61835 R14 2.07642 0.00003 -0.00052 0.00000 -0.00052 2.07590 R15 2.07564 -0.00003 -0.00021 0.00000 -0.00021 2.07542 R16 2.07542 0.00006 -0.00013 0.00000 -0.00013 2.07529 R17 2.07556 -0.00003 -0.00021 0.00000 -0.00021 2.07535 R18 2.07651 0.00002 -0.00007 0.00000 -0.00007 2.07644 R19 2.07576 0.00003 -0.00019 0.00000 -0.00019 2.07558 R20 2.07638 0.00000 -0.00030 0.00000 -0.00030 2.07608 R21 2.07535 -0.00001 -0.00014 0.00000 -0.00014 2.07521 R22 2.07592 0.00002 -0.00052 0.00000 -0.00052 2.07540 R23 3.61832 -0.00008 -0.00039 0.00000 -0.00039 3.61793 R24 3.61792 0.00007 0.00043 0.00000 0.00043 3.61835 R25 3.61864 0.00003 0.00033 0.00000 0.00033 3.61896 R26 2.07651 0.00002 -0.00006 0.00000 -0.00006 2.07645 R27 2.07557 -0.00003 -0.00021 0.00000 -0.00021 2.07536 R28 2.07576 0.00003 -0.00019 0.00000 -0.00019 2.07558 R29 2.07535 -0.00001 -0.00014 0.00000 -0.00014 2.07521 R30 2.07638 0.00000 -0.00030 0.00000 -0.00030 2.07608 R31 2.07592 0.00002 -0.00052 0.00000 -0.00052 2.07540 R32 2.07642 0.00003 -0.00052 0.00000 -0.00052 2.07590 R33 2.07542 0.00006 -0.00014 0.00000 -0.00014 2.07528 R34 2.07563 -0.00003 -0.00020 0.00000 -0.00020 2.07543 A1 1.57134 -0.00001 0.00011 0.00000 0.00011 1.57145 A2 1.57020 0.00001 -0.00010 0.00000 -0.00010 1.57010 A3 1.55463 0.00011 -0.00009 0.00000 -0.00009 1.55453 A4 1.58698 -0.00011 0.00013 0.00000 0.00013 1.58711 A5 1.57024 0.00001 -0.00010 0.00000 -0.00010 1.57014 A6 1.57140 -0.00001 0.00010 0.00000 0.00010 1.57150 A7 1.58700 -0.00011 0.00009 0.00000 0.00009 1.58710 A8 1.55458 0.00011 -0.00013 0.00000 -0.00013 1.55445 A9 1.58645 0.00020 0.00081 0.00000 0.00081 1.58727 A10 1.55522 -0.00020 -0.00083 0.00000 -0.00083 1.55439 A11 1.55511 -0.00020 -0.00081 0.00000 -0.00081 1.55430 A12 1.58640 0.00020 0.00083 0.00000 0.00083 1.58723 A13 2.03725 -0.00003 -0.00023 0.00000 -0.00023 2.03702 A14 2.06655 0.00001 -0.00145 0.00000 -0.00145 2.06510 A15 2.06355 -0.00008 0.00051 0.00000 0.00051 2.06406 A16 1.74354 0.00002 0.00029 0.00000 0.00029 1.74383 A17 1.74306 0.00009 0.00146 0.00000 0.00146 1.74451 A18 1.75011 0.00002 -0.00024 0.00000 -0.00024 1.74987 A19 1.94809 -0.00030 -0.00319 0.00000 -0.00319 1.94489 A20 1.89654 -0.00004 0.00029 0.00000 0.00029 1.89684 A21 1.89423 0.00026 0.00178 0.00000 0.00178 1.89600 A22 1.91299 0.00012 0.00077 0.00000 0.00077 1.91376 A23 1.91318 0.00001 0.00020 0.00000 0.00020 1.91338 A24 1.89804 -0.00004 0.00023 0.00000 0.00023 1.89827 A25 1.89769 -0.00011 -0.00101 0.00000 -0.00101 1.89668 A26 1.94544 0.00001 -0.00038 0.00000 -0.00038 1.94506 A27 1.89457 -0.00006 -0.00011 0.00000 -0.00011 1.89447 A28 1.91391 0.00004 0.00024 0.00000 0.00024 1.91415 A29 1.89921 0.00002 -0.00006 0.00000 -0.00006 1.89915 A30 1.91234 0.00011 0.00129 0.00000 0.00129 1.91364 A31 1.94754 -0.00015 -0.00171 0.00000 -0.00171 1.94583 A32 1.89702 0.00006 -0.00021 0.00000 -0.00021 1.89681 A33 1.89263 0.00010 0.00152 0.00000 0.00152 1.89415 A34 1.91504 -0.00004 -0.00069 0.00000 -0.00068 1.91435 A35 1.91272 0.00006 0.00067 0.00000 0.00067 1.91339 A36 1.89810 -0.00002 0.00048 0.00000 0.00048 1.89859 A37 2.06642 0.00001 -0.00144 0.00000 -0.00144 2.06497 A38 2.06357 -0.00008 0.00058 0.00000 0.00058 2.06415 A39 2.03737 -0.00003 -0.00030 0.00000 -0.00030 2.03707 A40 1.75003 0.00002 -0.00021 0.00000 -0.00021 1.74982 A41 1.74351 0.00002 0.00031 0.00000 0.00031 1.74382 A42 1.74317 0.00009 0.00139 0.00000 0.00139 1.74456 A43 1.94545 0.00001 -0.00039 0.00000 -0.00039 1.94506 A44 1.89766 -0.00011 -0.00099 0.00000 -0.00099 1.89667 A45 1.89462 -0.00007 -0.00014 0.00000 -0.00014 1.89449 A46 1.91389 0.00004 0.00025 0.00000 0.00025 1.91414 A47 1.91235 0.00011 0.00129 0.00000 0.00129 1.91365 A48 1.89919 0.00002 -0.00005 0.00000 -0.00005 1.89914 A49 1.89695 0.00006 -0.00016 0.00000 -0.00016 1.89679 A50 1.94755 -0.00015 -0.00172 0.00000 -0.00172 1.94583 A51 1.89268 0.00010 0.00148 0.00000 0.00148 1.89416 A52 1.91504 -0.00004 -0.00069 0.00000 -0.00069 1.91435 A53 1.89810 -0.00002 0.00049 0.00000 0.00049 1.89859 A54 1.91273 0.00005 0.00066 0.00000 0.00066 1.91339 A55 1.94806 -0.00029 -0.00318 0.00000 -0.00318 1.94489 A56 1.89419 0.00026 0.00178 0.00000 0.00178 1.89597 A57 1.89660 -0.00005 0.00026 0.00000 0.00026 1.89686 A58 1.91316 0.00001 0.00023 0.00000 0.00023 1.91338 A59 1.91301 0.00012 0.00076 0.00000 0.00076 1.91377 A60 1.89805 -0.00004 0.00023 0.00000 0.00023 1.89828 A61 3.13790 -0.00001 -0.00059 0.00000 -0.00059 3.13731 A62 3.14532 0.00001 0.00060 0.00000 0.00060 3.14592 A63 3.14569 -0.00002 0.00056 0.00000 0.00056 3.14624 A64 3.13746 0.00002 -0.00055 0.00000 -0.00055 3.13691 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 A68 3.14028 0.00002 0.00005 0.00000 0.00005 3.14034 A69 3.14023 0.00002 0.00006 0.00000 0.00006 3.14029 A70 3.14332 0.00002 -0.00028 0.00000 -0.00028 3.14303 A71 3.14336 0.00002 -0.00029 0.00000 -0.00029 3.14307 D1 -0.75141 0.00001 -0.00206 0.00000 -0.00206 -0.75347 D2 1.33272 0.00002 -0.00313 0.00000 -0.00313 1.32959 D3 -2.83221 -0.00002 -0.00439 0.00000 -0.00439 -2.83660 D4 2.39020 0.00001 -0.00206 0.00000 -0.00206 2.38814 D5 -1.80885 0.00002 -0.00314 0.00000 -0.00314 -1.81199 D6 0.30940 -0.00002 -0.00439 0.00000 -0.00439 0.30500 D7 -2.32250 0.00001 -0.00215 0.00000 -0.00215 -2.32464 D8 -0.23836 0.00003 -0.00323 0.00000 -0.00323 -0.24159 D9 1.87989 -0.00002 -0.00448 0.00000 -0.00448 1.87541 D10 0.81905 0.00001 -0.00214 0.00000 -0.00214 0.81691 D11 2.90318 0.00003 -0.00322 0.00000 -0.00322 2.89996 D12 -1.26175 -0.00002 -0.00448 0.00000 -0.00448 -1.26623 D13 1.05742 -0.00001 0.00129 0.00000 0.00129 1.05871 D14 -1.06058 0.00003 0.00241 0.00000 0.00241 -1.05817 D15 3.14148 0.00000 0.00018 0.00000 0.00018 -3.14153 D16 3.14157 0.00000 0.00023 0.00000 0.00023 -3.14139 D17 1.02357 0.00004 0.00135 0.00000 0.00135 1.02492 D18 -1.05756 0.00001 -0.00088 0.00000 -0.00088 -1.05844 D19 -1.02334 -0.00004 -0.00105 0.00000 -0.00105 -1.02439 D20 -3.14134 0.00000 0.00008 0.00000 0.00008 -3.14127 D21 1.06071 -0.00003 -0.00216 0.00000 -0.00216 1.05856 D22 1.80885 -0.00002 0.00334 0.00000 0.00334 1.81219 D23 -0.30918 0.00002 0.00448 0.00000 0.00448 -0.30470 D24 -2.39027 0.00000 0.00224 0.00000 0.00224 -2.38802 D25 -1.33276 -0.00002 0.00334 0.00000 0.00334 -1.32942 D26 2.83240 0.00002 0.00448 0.00000 0.00448 2.83689 D27 0.75131 0.00000 0.00225 0.00000 0.00225 0.75356 D28 -2.90325 -0.00002 0.00343 0.00000 0.00343 -2.89982 D29 1.26191 0.00001 0.00457 0.00000 0.00457 1.26648 D30 -0.81918 -0.00001 0.00234 0.00000 0.00234 -0.81684 D31 0.23839 -0.00003 0.00342 0.00000 0.00342 0.24182 D32 -1.87963 0.00001 0.00457 0.00000 0.00457 -1.87507 D33 2.32246 -0.00001 0.00233 0.00000 0.00233 2.32479 D34 3.13062 0.00006 -0.00458 0.00000 -0.00458 3.12604 D35 -1.04097 -0.00001 -0.00544 0.00000 -0.00544 -1.04640 D36 1.02032 0.00006 -0.00400 0.00000 -0.00400 1.01632 D37 0.88021 0.00005 -0.00279 0.00000 -0.00279 0.87742 D38 2.99180 -0.00002 -0.00365 0.00000 -0.00365 2.98816 D39 -1.23010 0.00005 -0.00221 0.00000 -0.00221 -1.23231 D40 -0.90638 0.00000 -0.00292 0.00000 -0.00292 -0.90931 D41 1.20521 -0.00007 -0.00378 0.00000 -0.00378 1.20143 D42 -3.01669 0.00001 -0.00234 0.00000 -0.00234 -3.01903 D43 1.05291 -0.00002 0.02273 0.00000 0.02273 1.07563 D44 -3.11844 -0.00005 0.02212 0.00000 0.02212 -3.09632 D45 -1.01061 0.00005 0.02343 0.00000 0.02343 -0.98719 D46 -2.99918 -0.00004 0.02173 0.00000 0.02173 -2.97745 D47 -0.88734 -0.00006 0.02113 0.00000 0.02113 -0.86621 D48 1.22049 0.00004 0.02243 0.00000 0.02243 1.24292 D49 -1.21838 0.00006 0.02325 0.00000 0.02325 -1.19512 D50 0.89346 0.00004 0.02265 0.00000 0.02265 0.91611 D51 3.00129 0.00014 0.02396 0.00000 0.02396 3.02525 D52 3.13352 0.00001 -0.01543 0.00000 -0.01543 3.11809 D53 -1.03554 -0.00009 -0.01751 0.00000 -0.01751 -1.05304 D54 1.02519 -0.00003 -0.01619 0.00000 -0.01619 1.00899 D55 0.90472 0.00003 -0.01664 0.00000 -0.01664 0.88808 D56 3.01885 -0.00008 -0.01872 0.00000 -0.01872 3.00013 D57 -1.20361 -0.00001 -0.01740 0.00000 -0.01740 -1.22101 D58 -0.87647 -0.00002 -0.01721 0.00000 -0.01721 -0.89368 D59 1.23766 -0.00012 -0.01929 0.00000 -0.01929 1.21837 D60 -2.98480 -0.00006 -0.01797 0.00000 -0.01797 -3.00278 D61 3.11795 0.00004 -0.02199 0.00000 -0.02199 3.09596 D62 -1.05344 0.00002 -0.02257 0.00000 -0.02257 -1.07601 D63 1.01007 -0.00005 -0.02327 0.00000 -0.02327 0.98681 D64 -0.89408 -0.00004 -0.02240 0.00000 -0.02240 -0.91649 D65 1.21771 -0.00006 -0.02299 0.00000 -0.02299 1.19472 D66 -3.00197 -0.00014 -0.02368 0.00000 -0.02368 -3.02564 D67 0.88681 0.00006 -0.02094 0.00000 -0.02094 0.86587 D68 2.99860 0.00004 -0.02152 0.00000 -0.02152 2.97709 D69 -1.22107 -0.00004 -0.02221 0.00000 -0.02221 -1.24328 D70 1.03560 0.00009 0.01734 0.00000 0.01734 1.05294 D71 -3.13350 -0.00001 0.01529 0.00000 0.01529 -3.11821 D72 -1.02511 0.00003 0.01601 0.00000 0.01601 -1.00910 D73 -1.23736 0.00012 0.01904 0.00000 0.01904 -1.21832 D74 0.87673 0.00002 0.01699 0.00000 0.01699 0.89371 D75 2.98511 0.00006 0.01771 0.00000 0.01771 3.00282 D76 -3.01853 0.00008 0.01845 0.00000 0.01845 -3.00007 D77 -0.90444 -0.00003 0.01640 0.00000 0.01640 -0.88804 D78 1.20395 0.00001 0.01712 0.00000 0.01712 1.22107 D79 -3.13108 -0.00006 0.00512 0.00000 0.00512 -3.12596 D80 -1.02085 -0.00006 0.00458 0.00000 0.00458 -1.01626 D81 1.04046 0.00001 0.00601 0.00000 0.00601 1.04647 D82 -0.88079 -0.00005 0.00332 0.00000 0.00332 -0.87747 D83 1.22944 -0.00005 0.00279 0.00000 0.00279 1.23223 D84 -2.99244 0.00002 0.00421 0.00000 0.00421 -2.98823 D85 0.90573 0.00000 0.00347 0.00000 0.00347 0.90921 D86 3.01597 0.00000 0.00294 0.00000 0.00294 3.01890 D87 -1.20592 0.00007 0.00436 0.00000 0.00436 -1.20155 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.041234 0.001800 NO RMS Displacement 0.010591 0.001200 NO Predicted change in Energy=-5.918570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021344 1.340282 0.000004 2 6 0 -3.071627 1.378824 0.036816 3 8 0 -4.273599 1.402603 0.063553 4 6 0 1.028938 1.301721 -0.036882 5 8 0 2.230905 1.277918 -0.063712 6 6 0 -1.059208 -0.710383 -0.036223 7 8 0 -1.080080 -1.912493 -0.063055 8 6 0 -0.983568 3.390943 0.036286 9 8 0 -0.962814 4.593058 0.063188 10 15 0 -1.017106 1.337169 2.546687 11 6 0 -2.241072 2.529784 3.411043 12 1 0 -2.177997 2.446580 4.504587 13 1 0 -2.005984 3.557929 3.104711 14 1 0 -3.259890 2.287000 3.080746 15 6 0 -1.448904 -0.292637 3.453695 16 1 0 -0.704544 -1.053443 3.183121 17 1 0 -1.458118 -0.155389 4.543857 18 1 0 -2.438264 -0.629061 3.115534 19 6 0 0.602302 1.812138 3.451217 20 1 0 0.473145 1.797306 4.542112 21 1 0 1.388060 1.101561 3.162072 22 1 0 0.899842 2.818888 3.128585 23 15 0 -1.025456 1.343563 -2.546674 24 6 0 -0.593282 2.973463 -3.453348 25 1 0 -0.583649 2.836328 -4.543523 26 1 0 -1.337756 3.734237 -3.182992 27 1 0 0.395942 3.309864 -3.114766 28 6 0 -2.644886 0.869161 -3.451463 29 1 0 -3.430486 1.579892 -3.162271 30 1 0 -2.515608 0.884169 -4.542341 31 1 0 -2.942726 -0.137570 -3.129051 32 6 0 0.198389 0.150910 -3.411133 33 1 0 0.135390 0.234298 -4.504671 34 1 0 1.217211 0.393538 -3.080739 35 1 0 -0.036836 -0.877259 -3.104970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050976 0.000000 3 O 3.253472 1.202504 0.000000 4 C 2.050976 4.101952 5.304447 0.000000 5 O 3.253471 5.304445 6.506943 1.202503 0.000000 6 C 2.051335 2.901716 3.847983 2.899813 3.844339 7 O 3.253917 3.848247 4.604829 3.844452 4.597972 8 C 2.051330 2.899761 3.844287 2.901790 3.848079 9 O 3.253916 3.844358 4.597858 3.848375 4.605008 10 P 2.546689 3.243801 4.095727 3.295813 4.167405 11 C 3.812852 3.660593 4.075217 4.908084 5.799971 12 H 4.780482 4.679707 5.020380 5.676273 6.455505 13 H 3.940391 3.911020 4.363043 4.916385 5.760954 14 H 3.924071 3.182097 3.303517 5.392998 6.407393 15 C 3.844115 4.135466 4.727135 4.567910 5.327268 16 H 3.995312 4.627985 5.338728 4.349733 4.959236 17 H 4.803583 5.026992 5.516104 5.412189 6.073957 18 H 3.948735 3.729780 4.100086 5.068248 5.961989 19 C 3.843143 5.034248 5.951336 3.550969 3.910558 20 H 4.803448 5.747889 6.537955 4.639149 4.957126 21 H 3.982573 5.452789 6.461101 3.225266 3.338737 22 H 3.957936 5.235016 6.177765 3.512641 3.786433 23 P 2.546684 3.295828 4.167398 3.243661 4.095522 24 C 3.843976 4.567966 5.327375 4.135040 4.726578 25 H 4.803474 5.412380 6.074244 5.026456 5.515348 26 H 3.995322 4.349878 4.959409 4.627784 5.338423 27 H 3.948385 5.068079 5.961876 3.729168 4.099369 28 C 3.843237 3.551050 3.910576 5.034228 5.951243 29 H 3.982632 3.225424 3.338893 5.452696 6.460930 30 H 4.803515 4.639236 4.957172 5.747809 6.537778 31 H 3.958123 3.512660 3.786301 5.235186 6.177894 32 C 3.812901 4.908068 5.799901 3.660566 4.075107 33 H 4.780516 5.676266 6.455446 4.679632 5.020204 34 H 3.924084 5.392965 6.407322 3.182029 3.303356 35 H 3.940509 4.916369 5.760856 3.911136 4.363106 6 7 8 9 10 6 C 0.000000 7 O 1.202591 0.000000 8 C 4.102664 5.305245 0.000000 9 O 5.305249 6.507833 1.202595 0.000000 10 P 3.296311 4.168335 3.243644 4.095306 0.000000 11 C 4.876385 5.757698 3.702957 4.135115 1.915081 12 H 5.642434 6.408611 4.720614 5.080360 2.532160 13 H 5.383339 6.388862 3.238588 3.377952 2.494203 14 H 4.852093 5.680739 3.958417 4.438481 2.493487 15 C 3.536369 3.889408 5.046185 5.966728 1.914518 16 H 3.256939 3.378854 5.452796 6.456288 2.493545 17 H 4.630797 4.945095 5.754987 6.547479 2.531978 18 H 3.441218 3.687179 5.268618 6.226098 2.491854 19 C 4.613672 5.390120 4.082813 4.654229 1.914746 20 H 5.440383 6.114138 4.996415 5.471651 2.532646 21 H 4.416033 5.057438 4.542733 5.226877 2.493799 22 H 5.129293 6.040913 3.665624 4.001728 2.491744 23 P 3.243794 4.095516 3.296241 4.168276 5.093372 24 C 5.046241 5.966877 3.536122 3.889173 6.233578 25 H 5.755091 6.547697 4.630570 4.944860 7.259920 26 H 5.452926 6.456467 3.256847 3.378733 6.219162 27 H 5.268518 6.226123 3.440748 3.686759 6.159568 28 C 4.083283 4.654840 4.613433 5.389763 6.232697 29 H 4.543182 5.227457 4.415663 5.056892 6.202864 30 H 4.996879 5.472299 5.440118 6.113748 7.259823 31 H 3.666244 4.002516 5.129138 6.040635 6.172266 32 C 3.703161 4.135426 4.876426 5.757775 6.195180 33 H 4.720859 5.080751 5.642408 6.408602 7.229538 34 H 3.958510 4.438665 4.852186 5.680911 6.127849 35 H 3.238873 3.378360 5.383432 6.388977 6.148646 11 12 13 14 15 11 C 0.000000 12 H 1.098517 0.000000 13 H 1.098266 1.795644 0.000000 14 H 1.098194 1.795349 1.785529 0.000000 15 C 2.931793 3.023121 3.906276 3.173845 0.000000 16 H 3.905429 4.020883 4.792144 4.206998 1.098229 17 H 3.017688 2.700003 4.019955 3.369324 1.098806 18 H 3.178759 3.384786 4.209260 3.029801 1.098348 19 C 2.932815 3.040093 3.157691 3.908870 2.938967 20 H 3.030315 2.729746 3.363331 4.038680 3.040852 21 H 3.907992 4.040815 4.190056 4.797428 3.174460 22 H 3.166813 3.391915 2.998430 4.193872 3.912019 23 P 6.195098 7.229474 6.148415 6.127857 6.233851 24 C 7.073325 8.131276 6.733904 7.090586 7.688091 25 H 8.131183 9.195767 7.812760 8.098981 8.631024 26 H 6.763725 7.839830 6.325568 6.709956 7.763613 27 H 7.081564 8.088570 6.671782 7.266067 7.715319 28 C 7.072109 8.124345 7.114850 6.712545 7.103616 29 H 6.747255 7.816687 6.724351 6.285250 7.155700 30 H 8.126483 9.187057 8.117026 7.786742 8.152258 31 H 7.097882 8.095374 7.307119 6.673883 6.751896 32 C 7.625752 8.577642 7.676149 7.659443 7.073626 33 H 8.577607 9.560998 8.575238 8.560378 8.131620 34 H 7.659406 8.560350 7.659122 7.848155 7.090687 35 H 7.676263 8.575421 7.880900 7.659223 6.734375 16 17 18 19 20 16 H 0.000000 17 H 1.796100 0.000000 18 H 1.786184 1.795872 0.000000 19 C 3.160898 3.051288 3.913716 0.000000 20 H 3.370545 2.746416 4.049528 1.098614 0.000000 21 H 3.003910 3.404407 4.199759 1.098153 1.796008 22 H 4.191894 4.050839 4.799112 1.098256 1.795483 23 P 6.219259 7.260144 6.160185 6.232484 7.259654 24 C 7.763444 8.630930 7.715721 7.102895 8.151564 25 H 8.651356 9.607057 8.608697 8.146859 9.205712 26 H 7.990634 8.651467 7.740860 7.174331 8.167515 27 H 7.740342 8.608137 7.897119 6.737796 7.805227 28 C 7.174890 8.147593 6.738903 7.686380 8.630227 29 H 7.391158 8.141612 6.728656 7.749551 8.639625 30 H 8.168051 9.206409 7.806337 8.630148 9.606963 31 H 6.759571 7.815235 6.284178 7.724540 8.617347 32 C 6.763871 8.131403 7.082209 7.072106 8.126514 33 H 7.840020 9.196031 8.089290 8.124269 9.187021 34 H 6.709906 8.098962 7.266499 6.712451 7.786660 35 H 6.325897 7.813175 6.672566 7.115121 8.117342 21 22 23 24 25 21 H 0.000000 22 H 1.785690 0.000000 23 P 6.202693 6.171866 0.000000 24 C 7.154964 6.750937 1.914524 0.000000 25 H 8.140837 7.814236 2.531984 1.098808 0.000000 26 H 7.390595 6.758751 2.493543 1.098232 1.796097 27 H 6.727525 6.282866 2.491875 1.098347 1.795879 28 C 7.749678 7.724220 1.914747 2.938907 3.051400 29 H 7.965206 7.737036 2.493789 3.174350 3.404552 30 H 8.639667 8.616933 2.532643 3.040788 2.746524 31 H 7.737530 7.916059 2.491755 3.911979 4.050931 32 C 6.747302 7.097750 1.915073 2.931778 3.017508 33 H 7.816666 8.095128 2.532149 3.023122 2.699831 34 H 6.285155 6.673737 2.493457 3.173757 3.368984 35 H 6.724721 7.307262 2.494216 3.906284 4.019846 26 27 28 29 30 26 H 0.000000 27 H 1.786185 0.000000 28 C 3.160590 3.913698 0.000000 29 H 3.003524 4.199597 1.098152 0.000000 30 H 3.370171 4.049579 1.098613 1.796003 0.000000 31 H 4.191626 4.799136 1.098255 1.785690 1.795485 32 C 3.905384 3.178970 2.932870 3.908025 3.030359 33 H 4.020768 3.385090 3.040104 4.040808 2.729751 34 H 4.206969 3.029951 3.908893 4.797413 4.038680 35 H 4.792116 4.209441 3.157842 4.190195 3.363476 31 32 33 34 35 31 H 0.000000 32 C 3.166922 0.000000 33 H 3.391962 1.098520 0.000000 34 H 4.193982 1.098192 1.795348 0.000000 35 H 2.998652 1.098271 1.795656 1.785538 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 0.000070 -0.000025 2 6 0 -0.054080 1.359201 1.535013 3 8 0 -0.090950 2.155120 2.435662 4 6 0 0.054150 -1.359045 -1.535075 5 8 0 0.091112 -2.154943 -2.435737 6 6 0 0.054284 1.535437 -1.359318 7 8 0 0.091713 2.434575 -2.157049 8 6 0 -0.054345 -1.535233 1.359328 9 8 0 -0.091845 -2.434295 2.157148 10 15 0 -2.546434 0.002070 -0.036171 11 6 0 -3.431515 -0.046823 1.661408 12 1 0 -4.523712 -0.027143 1.545396 13 1 0 -3.132478 -0.963182 2.187765 14 1 0 -3.107477 0.821045 2.251183 15 6 0 -3.442335 1.495121 -0.832124 16 1 0 -3.158820 1.551258 -1.891640 17 1 0 -4.533722 1.401412 -0.745706 18 1 0 -3.109351 2.411988 -0.327303 19 6 0 -3.441786 -1.442593 -0.917957 20 1 0 -4.533533 -1.343166 -0.846152 21 1 0 -3.139809 -1.451470 -1.973737 22 1 0 -3.125743 -2.385479 -0.451857 23 15 0 2.546423 -0.002138 0.036140 24 6 0 3.441992 -1.495512 0.831875 25 1 0 4.533394 -1.402170 0.745226 26 1 0 3.158694 -1.551550 1.891458 27 1 0 3.108586 -2.412270 0.327135 28 6 0 3.442029 1.442122 0.918329 29 1 0 3.140005 1.450779 1.974097 30 1 0 4.533758 1.342484 0.846555 31 1 0 3.126203 2.385197 0.452466 32 6 0 3.431607 0.046864 -1.661374 33 1 0 4.523796 0.026998 -1.545293 34 1 0 3.107473 -0.820892 -2.251258 35 1 0 3.132738 0.963334 -2.187643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314100 0.2427592 0.2427368 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.9092536465 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574754319 A.U. after 15 cycles Convg = 0.4150D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. 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 -0.000000138 -0.000000924 -0.000000111 2 6 0.001576919 -0.000135887 -0.000097557 3 8 -0.001593158 0.000030529 0.000007560 4 6 -0.001580055 0.000135549 0.000098365 5 8 0.001596013 -0.000030675 -0.000007685 6 6 0.000089771 0.001459497 -0.000095951 7 8 -0.000017441 -0.001357431 0.000008262 8 6 -0.000089065 -0.001452474 0.000096020 9 8 0.000017374 0.001349924 -0.000008400 10 15 -0.000358372 0.000312899 -0.000032545 11 6 0.000051339 -0.000075439 -0.000184286 12 1 0.000008793 0.000122586 0.000241696 13 1 0.000076716 0.000044714 -0.000046817 14 1 -0.000102636 -0.000017988 0.000076973 15 6 0.000137334 0.000005690 0.000078356 16 1 -0.000014877 -0.000079956 -0.000069503 17 1 0.000117419 -0.000092730 -0.000002790 18 1 -0.000074416 -0.000025088 -0.000004864 19 6 -0.000104685 -0.000096843 -0.000065835 20 1 0.000021595 -0.000060676 0.000186838 21 1 0.000051339 -0.000081933 -0.000038252 22 1 0.000065771 0.000156621 -0.000077458 23 15 0.000356006 -0.000301653 0.000031149 24 6 -0.000139165 -0.000004820 -0.000079482 25 1 -0.000117066 0.000093157 0.000004106 26 1 0.000016749 0.000078633 0.000070017 27 1 0.000074779 0.000023773 0.000003768 28 6 0.000106370 0.000093319 0.000067279 29 1 -0.000051659 0.000082465 0.000039161 30 1 -0.000021281 0.000059832 -0.000187465 31 1 -0.000066462 -0.000157424 0.000076958 32 6 -0.000054016 0.000071092 0.000182365 33 1 -0.000008815 -0.000123710 -0.000239143 34 1 0.000104737 0.000016429 -0.000076570 35 1 -0.000075717 -0.000041057 0.000045842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596013 RMS 0.000427013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001596082 RMS 0.000228493 Search for a local minimum. Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 14 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98104. Iteration 1 RMS(Cart)= 0.00099765 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87578 0.00001 0.00002 0.00000 0.00002 3.87580 R2 3.87578 0.00001 0.00002 0.00000 0.00002 3.87580 R3 3.87646 -0.00010 -0.00001 0.00000 -0.00001 3.87646 R4 3.87645 -0.00010 -0.00001 0.00000 -0.00001 3.87644 R5 4.81254 0.00006 0.00062 0.00000 0.00062 4.81316 R6 4.81253 0.00006 0.00062 0.00000 0.00062 4.81315 R7 2.27240 0.00159 -0.00006 0.00000 -0.00006 2.27234 R8 2.27240 0.00160 -0.00006 0.00000 -0.00006 2.27234 R9 2.27257 0.00136 -0.00004 0.00000 -0.00004 2.27253 R10 2.27258 0.00135 -0.00004 0.00000 -0.00004 2.27254 R11 3.61898 0.00007 0.00003 0.00000 0.00003 3.61901 R12 3.61792 0.00012 -0.00003 0.00000 -0.00003 3.61788 R13 3.61835 0.00001 0.00004 0.00000 0.00004 3.61839 R14 2.07590 0.00023 -0.00005 0.00000 -0.00005 2.07585 R15 2.07542 0.00008 -0.00002 0.00000 -0.00002 2.07540 R16 2.07529 0.00007 -0.00001 0.00000 -0.00001 2.07527 R17 2.07535 0.00006 -0.00002 0.00000 -0.00002 2.07533 R18 2.07644 -0.00001 -0.00001 0.00000 -0.00001 2.07644 R19 2.07558 0.00008 -0.00002 0.00000 -0.00002 2.07556 R20 2.07608 0.00018 -0.00003 0.00000 -0.00003 2.07605 R21 2.07521 0.00010 -0.00001 0.00000 -0.00001 2.07520 R22 2.07540 0.00018 -0.00005 0.00000 -0.00005 2.07535 R23 3.61793 0.00012 -0.00004 0.00000 -0.00004 3.61789 R24 3.61835 0.00001 0.00004 0.00000 0.00004 3.61839 R25 3.61896 0.00007 0.00003 0.00000 0.00003 3.61899 R26 2.07645 -0.00002 -0.00001 0.00000 -0.00001 2.07644 R27 2.07536 0.00005 -0.00002 0.00000 -0.00002 2.07534 R28 2.07558 0.00008 -0.00002 0.00000 -0.00002 2.07556 R29 2.07521 0.00010 -0.00001 0.00000 -0.00001 2.07519 R30 2.07608 0.00019 -0.00003 0.00000 -0.00003 2.07605 R31 2.07540 0.00018 -0.00005 0.00000 -0.00005 2.07535 R32 2.07590 0.00023 -0.00005 0.00000 -0.00005 2.07585 R33 2.07528 0.00008 -0.00001 0.00000 -0.00001 2.07527 R34 2.07543 0.00007 -0.00002 0.00000 -0.00002 2.07541 A1 1.57145 -0.00001 0.00001 0.00000 0.00001 1.57146 A2 1.57010 0.00001 -0.00001 0.00000 -0.00001 1.57009 A3 1.55453 0.00021 -0.00001 0.00000 -0.00001 1.55452 A4 1.58711 -0.00022 0.00001 0.00000 0.00001 1.58712 A5 1.57014 0.00001 -0.00001 0.00000 -0.00001 1.57013 A6 1.57150 -0.00001 0.00001 0.00000 0.00001 1.57151 A7 1.58710 -0.00022 0.00001 0.00000 0.00001 1.58710 A8 1.55445 0.00022 -0.00001 0.00000 -0.00001 1.55444 A9 1.58727 0.00012 0.00008 0.00000 0.00008 1.58734 A10 1.55439 -0.00012 -0.00008 0.00000 -0.00008 1.55432 A11 1.55430 -0.00012 -0.00008 0.00000 -0.00008 1.55422 A12 1.58723 0.00012 0.00008 0.00000 0.00008 1.58730 A13 2.03702 0.00010 -0.00002 0.00000 -0.00002 2.03700 A14 2.06510 -0.00007 -0.00014 0.00000 -0.00014 2.06496 A15 2.06406 -0.00007 0.00005 0.00000 0.00005 2.06411 A16 1.74383 0.00006 0.00003 0.00000 0.00003 1.74385 A17 1.74451 -0.00003 0.00014 0.00000 0.00014 1.74465 A18 1.74987 0.00003 -0.00002 0.00000 -0.00002 1.74985 A19 1.94489 0.00015 -0.00030 0.00000 -0.00030 1.94459 A20 1.89684 -0.00016 0.00003 0.00000 0.00003 1.89686 A21 1.89600 0.00012 0.00017 0.00000 0.00017 1.89617 A22 1.91376 -0.00005 0.00007 0.00000 0.00007 1.91383 A23 1.91338 -0.00009 0.00002 0.00000 0.00002 1.91340 A24 1.89827 0.00003 0.00002 0.00000 0.00002 1.89829 A25 1.89668 0.00001 -0.00010 0.00000 -0.00010 1.89659 A26 1.94506 0.00009 -0.00004 0.00000 -0.00004 1.94502 A27 1.89447 0.00000 -0.00001 0.00000 -0.00001 1.89446 A28 1.91415 -0.00005 0.00002 0.00000 0.00002 1.91417 A29 1.89915 -0.00003 -0.00001 0.00000 -0.00001 1.89914 A30 1.91364 -0.00001 0.00012 0.00000 0.00012 1.91376 A31 1.94583 0.00005 -0.00016 0.00000 -0.00016 1.94567 A32 1.89681 -0.00007 -0.00002 0.00000 -0.00002 1.89679 A33 1.89415 0.00002 0.00014 0.00000 0.00014 1.89429 A34 1.91435 -0.00002 -0.00006 0.00000 -0.00006 1.91429 A35 1.91339 0.00001 0.00006 0.00000 0.00006 1.91345 A36 1.89859 0.00001 0.00005 0.00000 0.00005 1.89863 A37 2.06497 -0.00007 -0.00014 0.00000 -0.00014 2.06484 A38 2.06415 -0.00008 0.00005 0.00000 0.00005 2.06420 A39 2.03707 0.00010 -0.00003 0.00000 -0.00003 2.03704 A40 1.74982 0.00003 -0.00002 0.00000 -0.00002 1.74980 A41 1.74382 0.00006 0.00003 0.00000 0.00003 1.74385 A42 1.74456 -0.00003 0.00013 0.00000 0.00013 1.74469 A43 1.94506 0.00009 -0.00004 0.00000 -0.00004 1.94502 A44 1.89667 0.00001 -0.00009 0.00000 -0.00009 1.89658 A45 1.89449 -0.00001 -0.00001 0.00000 -0.00001 1.89447 A46 1.91414 -0.00005 0.00002 0.00000 0.00002 1.91416 A47 1.91365 -0.00001 0.00012 0.00000 0.00012 1.91377 A48 1.89914 -0.00003 0.00000 0.00000 0.00000 1.89914 A49 1.89679 -0.00007 -0.00001 0.00000 -0.00001 1.89678 A50 1.94583 0.00005 -0.00016 0.00000 -0.00016 1.94566 A51 1.89416 0.00002 0.00014 0.00000 0.00014 1.89430 A52 1.91435 -0.00002 -0.00007 0.00000 -0.00007 1.91428 A53 1.89859 0.00001 0.00005 0.00000 0.00005 1.89863 A54 1.91339 0.00001 0.00006 0.00000 0.00006 1.91346 A55 1.94489 0.00015 -0.00030 0.00000 -0.00030 1.94459 A56 1.89597 0.00012 0.00017 0.00000 0.00017 1.89614 A57 1.89686 -0.00016 0.00002 0.00000 0.00002 1.89688 A58 1.91338 -0.00009 0.00002 0.00000 0.00002 1.91340 A59 1.91377 -0.00005 0.00007 0.00000 0.00007 1.91384 A60 1.89828 0.00003 0.00002 0.00000 0.00002 1.89830 A61 3.13731 0.00007 -0.00006 0.00000 -0.00006 3.13725 A62 3.14592 -0.00007 0.00006 0.00000 0.00006 3.14597 A63 3.14624 -0.00009 0.00005 0.00000 0.00005 3.14630 A64 3.13691 0.00009 -0.00005 0.00000 -0.00005 3.13686 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14034 -0.00002 0.00001 0.00000 0.00001 3.14034 A69 3.14029 -0.00002 0.00001 0.00000 0.00001 3.14030 A70 3.14303 -0.00001 -0.00003 0.00000 -0.00003 3.14301 A71 3.14307 -0.00001 -0.00003 0.00000 -0.00003 3.14304 D1 -0.75347 -0.00009 -0.00019 0.00000 -0.00019 -0.75366 D2 1.32959 0.00002 -0.00030 0.00000 -0.00030 1.32929 D3 -2.83660 -0.00008 -0.00041 0.00000 -0.00041 -2.83701 D4 2.38814 -0.00009 -0.00019 0.00000 -0.00019 2.38794 D5 -1.81199 0.00002 -0.00030 0.00000 -0.00030 -1.81229 D6 0.30500 -0.00008 -0.00041 0.00000 -0.00041 0.30459 D7 -2.32464 -0.00008 -0.00020 0.00000 -0.00020 -2.32485 D8 -0.24159 0.00003 -0.00030 0.00000 -0.00030 -0.24189 D9 1.87541 -0.00007 -0.00042 0.00000 -0.00042 1.87499 D10 0.81691 -0.00008 -0.00020 0.00000 -0.00020 0.81670 D11 2.89996 0.00003 -0.00030 0.00000 -0.00030 2.89966 D12 -1.26623 -0.00007 -0.00042 0.00000 -0.00042 -1.26665 D13 1.05871 -0.00011 0.00012 0.00000 0.00012 1.05883 D14 -1.05817 -0.00001 0.00023 0.00000 0.00023 -1.05794 D15 -3.14153 0.00000 0.00002 0.00000 0.00002 -3.14151 D16 -3.14139 0.00000 0.00002 0.00000 0.00002 -3.14137 D17 1.02492 0.00010 0.00013 0.00000 0.00013 1.02504 D18 -1.05844 0.00012 -0.00008 0.00000 -0.00008 -1.05853 D19 -1.02439 -0.00010 -0.00010 0.00000 -0.00010 -1.02449 D20 -3.14127 0.00000 0.00001 0.00000 0.00001 -3.14126 D21 1.05856 0.00001 -0.00020 0.00000 -0.00020 1.05836 D22 1.81219 -0.00002 0.00031 0.00000 0.00031 1.81250 D23 -0.30470 0.00008 0.00042 0.00000 0.00042 -0.30427 D24 -2.38802 0.00009 0.00021 0.00000 0.00021 -2.38781 D25 -1.32942 -0.00002 0.00031 0.00000 0.00031 -1.32910 D26 2.83689 0.00008 0.00042 0.00000 0.00042 2.83731 D27 0.75356 0.00009 0.00021 0.00000 0.00021 0.75377 D28 -2.89982 -0.00003 0.00032 0.00000 0.00032 -2.89950 D29 1.26648 0.00007 0.00043 0.00000 0.00043 1.26691 D30 -0.81684 0.00008 0.00022 0.00000 0.00022 -0.81662 D31 0.24182 -0.00003 0.00032 0.00000 0.00032 0.24214 D32 -1.87507 0.00007 0.00043 0.00000 0.00043 -1.87464 D33 2.32479 0.00008 0.00022 0.00000 0.00022 2.32501 D34 3.12604 0.00010 -0.00043 0.00000 -0.00043 3.12561 D35 -1.04640 0.00003 -0.00051 0.00000 -0.00051 -1.04692 D36 1.01632 0.00004 -0.00038 0.00000 -0.00038 1.01594 D37 0.87742 0.00008 -0.00026 0.00000 -0.00026 0.87715 D38 2.98816 0.00001 -0.00034 0.00000 -0.00034 2.98781 D39 -1.23231 0.00002 -0.00021 0.00000 -0.00021 -1.23252 D40 -0.90931 0.00005 -0.00028 0.00000 -0.00028 -0.90958 D41 1.20143 -0.00002 -0.00036 0.00000 -0.00036 1.20108 D42 -3.01903 -0.00001 -0.00022 0.00000 -0.00022 -3.01925 D43 1.07563 -0.00015 0.00214 0.00000 0.00214 1.07777 D44 -3.09632 -0.00016 0.00208 0.00000 0.00208 -3.09424 D45 -0.98719 -0.00011 0.00221 0.00000 0.00221 -0.98498 D46 -2.97745 -0.00002 0.00205 0.00000 0.00205 -2.97540 D47 -0.86621 -0.00002 0.00199 0.00000 0.00199 -0.86422 D48 1.24292 0.00003 0.00211 0.00000 0.00211 1.24503 D49 -1.19512 -0.00002 0.00219 0.00000 0.00219 -1.19293 D50 0.91611 -0.00003 0.00213 0.00000 0.00213 0.91825 D51 3.02525 0.00002 0.00226 0.00000 0.00226 3.02750 D52 3.11809 0.00010 -0.00145 0.00000 -0.00145 3.11664 D53 -1.05304 0.00006 -0.00165 0.00000 -0.00165 -1.05469 D54 1.00899 0.00004 -0.00153 0.00000 -0.00153 1.00747 D55 0.88808 0.00004 -0.00157 0.00000 -0.00157 0.88651 D56 3.00013 0.00000 -0.00176 0.00000 -0.00176 2.99837 D57 -1.22101 -0.00002 -0.00164 0.00000 -0.00164 -1.22265 D58 -0.89368 -0.00003 -0.00162 0.00000 -0.00162 -0.89530 D59 1.21837 -0.00006 -0.00182 0.00000 -0.00182 1.21655 D60 -3.00278 -0.00008 -0.00169 0.00000 -0.00169 -3.00447 D61 3.09596 0.00016 -0.00207 0.00000 -0.00207 3.09389 D62 -1.07601 0.00015 -0.00213 0.00000 -0.00213 -1.07814 D63 0.98681 0.00011 -0.00219 0.00000 -0.00219 0.98461 D64 -0.91649 0.00003 -0.00211 0.00000 -0.00211 -0.91860 D65 1.19472 0.00002 -0.00217 0.00000 -0.00217 1.19256 D66 -3.02564 -0.00002 -0.00223 0.00000 -0.00223 -3.02787 D67 0.86587 0.00002 -0.00197 0.00000 -0.00197 0.86390 D68 2.97709 0.00002 -0.00203 0.00000 -0.00203 2.97506 D69 -1.24328 -0.00002 -0.00209 0.00000 -0.00209 -1.24537 D70 1.05294 -0.00006 0.00163 0.00000 0.00163 1.05458 D71 -3.11821 -0.00010 0.00144 0.00000 0.00144 -3.11677 D72 -1.00910 -0.00004 0.00151 0.00000 0.00151 -1.00759 D73 -1.21832 0.00006 0.00179 0.00000 0.00179 -1.21653 D74 0.89371 0.00003 0.00160 0.00000 0.00160 0.89531 D75 3.00282 0.00008 0.00167 0.00000 0.00167 3.00449 D76 -3.00007 0.00000 0.00174 0.00000 0.00174 -2.99833 D77 -0.88804 -0.00004 0.00155 0.00000 0.00155 -0.88649 D78 1.22107 0.00002 0.00161 0.00000 0.00161 1.22269 D79 -3.12596 -0.00010 0.00048 0.00000 0.00048 -3.12548 D80 -1.01626 -0.00004 0.00043 0.00000 0.00043 -1.01583 D81 1.04647 -0.00003 0.00057 0.00000 0.00057 1.04703 D82 -0.87747 -0.00008 0.00031 0.00000 0.00031 -0.87716 D83 1.23223 -0.00002 0.00026 0.00000 0.00026 1.23249 D84 -2.98823 -0.00001 0.00040 0.00000 0.00040 -2.98783 D85 0.90921 -0.00005 0.00033 0.00000 0.00033 0.90953 D86 3.01890 0.00002 0.00028 0.00000 0.00028 3.01918 D87 -1.20155 0.00002 0.00041 0.00000 0.00041 -1.20114 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-2.826001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021351 1.340287 0.000004 2 6 0 -3.071648 1.378426 0.036941 3 8 0 -4.273590 1.401963 0.063817 4 6 0 1.028945 1.302129 -0.037007 5 8 0 2.230883 1.278569 -0.063976 6 6 0 -1.058794 -0.710382 -0.036303 7 8 0 -1.079445 -1.912473 -0.063245 8 6 0 -0.983994 3.390951 0.036367 9 8 0 -0.963459 4.593047 0.063379 10 15 0 -1.016978 1.337266 2.547012 11 6 0 -2.240926 2.529932 3.411360 12 1 0 -2.177888 2.446242 4.504843 13 1 0 -2.005544 3.558108 3.105398 14 1 0 -3.259779 2.287516 3.080924 15 6 0 -1.448915 -0.292569 3.453864 16 1 0 -0.703330 -1.052720 3.184870 17 1 0 -1.460157 -0.154885 4.543948 18 1 0 -2.437318 -0.630054 3.113994 19 6 0 0.602557 1.811911 3.451531 20 1 0 0.472834 1.798514 4.542362 21 1 0 1.387704 1.100138 3.163699 22 1 0 0.901279 2.817926 3.127790 23 15 0 -1.025588 1.343472 -2.547000 24 6 0 -0.593240 2.973389 -3.453518 25 1 0 -0.581591 2.835818 -4.543615 26 1 0 -1.338916 3.733530 -3.184737 27 1 0 0.395037 3.310823 -3.113235 28 6 0 -2.645141 0.869408 -3.451792 29 1 0 -3.430134 1.581330 -3.163911 30 1 0 -2.515290 0.882993 -4.542605 31 1 0 -2.944162 -0.136593 -3.128285 32 6 0 0.198225 0.150742 -3.411434 33 1 0 0.135310 0.234646 -4.504911 34 1 0 1.217078 0.392948 -3.080851 35 1 0 -0.037354 -0.877456 -3.105677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050985 0.000000 3 O 3.253450 1.202473 0.000000 4 C 2.050985 4.101970 5.304433 0.000000 5 O 3.253449 5.304432 6.506899 1.202471 0.000000 6 C 2.051332 2.901734 3.847978 2.899803 3.844303 7 O 3.253894 3.848236 4.604801 3.844433 4.597937 8 C 2.051326 2.899751 3.844251 2.901807 3.848072 9 O 3.253892 3.844340 4.597823 3.848362 4.604977 10 P 2.547014 3.244044 4.095848 3.296087 4.167650 11 C 3.813131 3.660979 4.075546 4.908237 5.800082 12 H 4.780616 4.679871 5.020478 5.676370 6.455604 13 H 3.940918 3.911908 4.363967 4.916530 5.760950 14 H 3.924267 3.182401 3.303778 5.393110 6.407476 15 C 3.844240 4.135317 4.726801 4.568264 5.327719 16 H 3.996372 4.629131 5.339775 4.350469 4.959790 17 H 4.803699 5.026039 5.514595 5.413287 6.075487 18 H 3.947676 3.728891 4.099338 5.067259 5.961077 19 C 3.843507 5.034593 5.951594 3.551279 3.910842 20 H 4.803705 5.747926 6.537825 4.639642 4.957765 21 H 3.983740 5.453429 6.461472 3.227077 3.340759 22 H 3.957646 5.235423 6.178361 3.511392 3.784816 23 P 2.547009 3.296108 4.167649 3.243899 4.095635 24 C 3.844101 4.568338 5.327851 4.134869 4.726213 25 H 4.803589 5.413489 6.075789 5.025489 5.513819 26 H 3.996378 4.350642 4.960002 4.628897 5.339425 27 H 3.947331 5.067117 5.960997 3.728253 4.098581 28 C 3.843608 3.551375 3.910878 5.034573 5.951498 29 H 3.983804 3.227248 3.340930 5.453336 6.461299 30 H 4.803776 4.639744 4.957829 5.747842 6.537642 31 H 3.957849 3.511436 3.784712 5.235599 6.178492 32 C 3.813173 4.908213 5.800004 3.660949 4.075435 33 H 4.780644 5.676374 6.455563 4.679773 5.020270 34 H 3.924243 5.393048 6.407377 3.182293 3.303583 35 H 3.941052 4.916501 5.760828 3.912074 4.364092 6 7 8 9 10 6 C 0.000000 7 O 1.202570 0.000000 8 C 4.102658 5.305218 0.000000 9 O 5.305222 6.507786 1.202575 0.000000 10 P 3.296685 4.168711 3.243771 4.095291 0.000000 11 C 4.876828 5.758201 3.702946 4.134893 1.915097 12 H 5.642575 6.408775 4.720713 5.080375 2.531924 13 H 5.383923 6.389461 3.238897 3.378005 2.494233 14 H 4.852714 5.681511 3.958042 4.437808 2.493631 15 C 3.536669 3.889814 5.046162 5.966598 1.914500 16 H 3.258759 3.380960 5.453260 6.456474 2.493445 17 H 4.631239 4.945735 5.754821 6.547142 2.531931 18 H 3.439645 3.685548 5.268056 6.225696 2.491823 19 C 4.613788 5.390159 4.083363 4.654750 1.914768 20 H 5.441013 6.114950 4.996218 5.471165 2.532531 21 H 4.416259 5.057254 4.544555 5.228802 2.493798 22 H 5.128580 6.040087 3.665993 4.002364 2.491860 23 P 3.243920 4.095499 3.296617 4.168654 5.094023 24 C 5.046213 5.966740 3.536431 3.889591 6.234005 25 H 5.754920 6.547353 4.631019 4.945510 7.260318 26 H 5.453389 6.456655 3.258657 3.380827 6.220826 27 H 5.267943 6.225701 3.439207 3.685171 6.158499 28 C 4.083846 4.655375 4.613550 5.389802 6.233415 29 H 4.545011 5.229391 4.415893 5.056710 6.204638 30 H 4.996697 5.471832 5.440745 6.114553 7.260439 31 H 3.666633 4.003172 5.128435 6.039817 6.172139 32 C 3.703125 4.135174 4.876876 5.758290 6.195776 33 H 4.720955 5.080762 5.642544 6.408761 7.230018 34 H 3.958055 4.437897 4.852812 5.681703 6.128262 35 H 3.239183 3.378403 5.384038 6.389600 6.149598 11 12 13 14 15 11 C 0.000000 12 H 1.098491 0.000000 13 H 1.098256 1.795660 0.000000 14 H 1.098187 1.795335 1.785528 0.000000 15 C 2.931825 3.022755 3.906274 3.174138 0.000000 16 H 3.905239 4.019873 4.791848 4.207542 1.098218 17 H 3.016720 2.698616 4.019104 3.368145 1.098803 18 H 3.180016 3.386054 4.210369 3.031460 1.098338 19 C 2.933013 3.040184 3.157721 3.909117 2.938942 20 H 3.029626 2.728971 3.362052 4.038233 3.041476 21 H 3.908018 4.040311 4.190364 4.797481 3.173364 22 H 3.168092 3.393478 2.999665 4.194990 3.912150 23 P 6.195707 7.229964 6.149352 6.128324 6.234276 24 C 7.073759 8.131697 6.734677 7.090824 7.688341 25 H 8.131948 9.196440 7.813881 8.099810 8.631264 26 H 6.765409 7.841596 6.327792 6.711124 7.764831 27 H 7.080143 8.087184 6.670482 7.264465 7.714362 28 C 7.072735 8.124825 7.115823 6.713061 7.104170 29 H 6.748944 7.818310 6.726168 6.286945 7.157630 30 H 8.127314 9.187704 8.118376 7.787499 8.152461 31 H 7.097312 8.094619 7.306888 6.673095 6.751649 32 C 7.626304 8.578034 7.676967 7.659915 7.074030 33 H 8.578005 9.561260 8.575864 8.560712 8.132024 34 H 7.659849 8.560640 7.659843 7.848510 7.090836 35 H 7.677095 8.576064 7.881970 7.659968 6.735145 16 17 18 19 20 16 H 0.000000 17 H 1.796103 0.000000 18 H 1.786164 1.795939 0.000000 19 C 3.159519 3.052287 3.913817 0.000000 20 H 3.369819 2.748131 4.050575 1.098600 0.000000 21 H 3.001278 3.404481 4.198431 1.098146 1.795949 22 H 4.190457 4.052098 4.799478 1.098230 1.795489 23 P 6.220926 7.260542 6.159110 6.233191 7.260261 24 C 7.764655 8.631171 7.714768 7.103426 8.151745 25 H 8.652458 9.607288 8.607843 8.146959 9.205585 26 H 7.992750 8.652575 7.740889 7.176489 8.169137 27 H 7.740352 8.607284 7.895007 6.736910 7.803929 28 C 7.177081 8.147713 6.738036 7.687115 8.630847 29 H 7.394640 8.142871 6.729635 7.751118 8.641005 30 H 8.169704 9.206299 7.805056 8.630763 9.607481 31 H 6.761401 7.814459 6.282232 7.724627 8.617385 32 C 6.765526 8.132143 7.080744 7.072712 8.127327 33 H 7.841770 9.196690 8.087882 8.124718 9.187642 34 H 6.710975 8.099709 7.264795 6.712906 7.787355 35 H 6.328130 7.814298 6.671233 7.116120 8.118721 21 22 23 24 25 21 H 0.000000 22 H 1.785692 0.000000 23 P 6.204456 6.171715 0.000000 24 C 7.156869 6.750657 1.914505 0.000000 25 H 8.142075 7.813429 2.531936 1.098805 0.000000 26 H 7.394042 6.760532 2.493444 1.098222 1.796101 27 H 6.728478 6.280893 2.491841 1.098338 1.795946 28 C 7.751245 7.724294 1.914768 2.938884 3.052390 29 H 7.967544 7.737946 2.493792 3.173274 3.404632 30 H 8.641043 8.616952 2.532527 3.041404 2.748220 31 H 7.738451 7.915495 2.491868 3.912109 4.052175 32 C 6.748969 7.097154 1.915089 2.931812 3.016550 33 H 7.818257 8.094329 2.531915 3.022734 2.698432 34 H 6.286782 6.672890 2.493601 3.174084 3.367863 35 H 6.726570 7.307051 2.494243 3.906278 4.018987 26 27 28 29 30 26 H 0.000000 27 H 1.786166 0.000000 28 C 3.159231 3.913798 0.000000 29 H 3.000932 4.198292 1.098145 0.000000 30 H 3.369454 4.050612 1.098598 1.795943 0.000000 31 H 4.190209 4.799495 1.098229 1.785692 1.795491 32 C 3.905197 3.180215 2.933060 3.908048 3.029670 33 H 4.019750 3.386308 3.040212 4.040325 2.729002 34 H 4.207539 3.031632 3.909137 4.797472 4.038247 35 H 4.791817 4.210546 3.157829 4.190462 3.362158 31 32 33 34 35 31 H 0.000000 32 C 3.168174 0.000000 33 H 3.393532 1.098495 0.000000 34 H 4.195066 1.098185 1.795335 0.000000 35 H 2.999820 1.098261 1.795672 1.785538 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000003 0.000070 -0.000024 2 6 0 -0.054120 1.409238 1.489223 3 8 0 -0.091079 2.234493 2.363024 4 6 0 0.054190 -1.409082 -1.489282 5 8 0 0.091241 -2.234319 -2.363095 6 6 0 0.054439 1.489619 -1.409366 7 8 0 0.092021 2.361871 -2.236372 8 6 0 -0.054500 -1.489414 1.409375 9 8 0 -0.092153 -2.361588 2.236468 10 15 0 -2.546759 0.000854 -0.036238 11 6 0 -3.431823 0.007801 1.662059 12 1 0 -4.523954 0.024085 1.545154 13 1 0 -3.133197 -0.891001 2.218065 14 1 0 -3.107600 0.894337 2.223262 15 6 0 -3.442432 1.467092 -0.880766 16 1 0 -3.160497 1.487023 -1.941991 17 1 0 -4.533766 1.377441 -0.789554 18 1 0 -3.107671 2.400129 -0.407772 19 6 0 -3.442177 -1.471832 -0.870360 20 1 0 -4.533872 -1.370669 -0.800448 21 1 0 -3.141515 -1.514151 -1.925697 22 1 0 -3.125054 -2.399204 -0.374856 23 15 0 2.546749 -0.000924 0.036209 24 6 0 3.442091 -1.467508 0.880497 25 1 0 4.533440 -1.378223 0.789074 26 1 0 3.160369 -1.487369 1.941783 27 1 0 3.106916 -2.400421 0.407551 28 6 0 3.442435 1.471359 0.870754 29 1 0 3.141724 1.513464 1.926084 30 1 0 4.534111 1.369972 0.800882 31 1 0 3.125544 2.398930 0.375476 32 6 0 3.431898 -0.007732 -1.662035 33 1 0 4.524023 -0.024255 -1.545068 34 1 0 3.107531 -0.894117 -2.223388 35 1 0 3.133478 0.891223 -2.217914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314107 0.2427262 0.2427065 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.8735125556 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.574779441 A.U. after 10 cycles Convg = 0.8732D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. 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 -0.000000066 -0.000001092 -0.000000162 2 6 0.001665285 -0.000112498 -0.000111975 3 8 -0.001663218 0.000033191 0.000001090 4 6 -0.001669108 0.000112256 0.000112802 5 8 0.001666618 -0.000033343 -0.000001202 6 6 0.000061493 0.001507058 -0.000082939 7 8 -0.000020414 -0.001406682 0.000014759 8 6 -0.000060815 -0.001499480 0.000082949 9 8 0.000020336 0.001398767 -0.000014891 10 15 -0.000341569 0.000359340 -0.000171993 11 6 0.000095815 -0.000065675 -0.000173421 12 1 -0.000019234 0.000122596 0.000268815 13 1 0.000036712 0.000082048 -0.000027007 14 1 -0.000085155 -0.000061285 0.000059357 15 6 0.000132992 0.000028550 0.000060206 16 1 -0.000006531 -0.000096155 -0.000076246 17 1 0.000108012 -0.000099092 0.000018346 18 1 -0.000083435 -0.000023926 0.000025951 19 6 -0.000121731 -0.000141033 -0.000041526 20 1 0.000032931 -0.000069947 0.000177193 21 1 0.000054353 -0.000064713 -0.000052033 22 1 0.000058500 0.000171901 -0.000081555 23 15 0.000338761 -0.000348204 0.000170982 24 6 -0.000134629 -0.000027678 -0.000061504 25 1 -0.000107703 0.000099517 -0.000016940 26 1 0.000008526 0.000094784 0.000076745 27 1 0.000083735 0.000022856 -0.000027054 28 6 0.000123330 0.000137458 0.000043039 29 1 -0.000054560 0.000065163 0.000053093 30 1 -0.000032509 0.000069210 -0.000178004 31 1 -0.000059380 -0.000172722 0.000081093 32 6 -0.000098695 0.000060927 0.000171288 33 1 0.000019209 -0.000123653 -0.000266063 34 1 0.000087576 0.000059631 -0.000059254 35 1 -0.000035431 -0.000078073 0.000026060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669108 RMS 0.000445743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001666559 RMS 0.000237549 Search for a local minimum. Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 14 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.97905. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87580 -0.00001 0.00000 0.00000 0.00000 3.87580 R2 3.87580 -0.00001 0.00000 0.00000 0.00000 3.87580 R3 3.87646 -0.00010 0.00000 0.00000 0.00000 3.87646 R4 3.87644 -0.00010 0.00000 0.00000 0.00000 3.87644 R5 4.81316 -0.00001 0.00001 0.00000 0.00001 4.81317 R6 4.81315 -0.00001 0.00001 0.00000 0.00001 4.81316 R7 2.27234 0.00166 0.00000 0.00000 0.00000 2.27234 R8 2.27234 0.00167 0.00000 0.00000 0.00000 2.27234 R9 2.27253 0.00141 0.00000 0.00000 0.00000 2.27253 R10 2.27254 0.00140 0.00000 0.00000 0.00000 2.27254 R11 3.61901 0.00009 0.00000 0.00000 0.00000 3.61901 R12 3.61788 0.00014 0.00000 0.00000 0.00000 3.61788 R13 3.61839 -0.00001 0.00000 0.00000 0.00000 3.61839 R14 2.07585 0.00026 0.00000 0.00000 0.00000 2.07585 R15 2.07540 0.00010 0.00000 0.00000 0.00000 2.07540 R16 2.07527 0.00007 0.00000 0.00000 0.00000 2.07527 R17 2.07533 0.00008 0.00000 0.00000 0.00000 2.07533 R18 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R19 2.07556 0.00008 0.00000 0.00000 0.00000 2.07556 R20 2.07605 0.00017 0.00000 0.00000 0.00000 2.07605 R21 2.07520 0.00010 0.00000 0.00000 0.00000 2.07520 R22 2.07535 0.00019 0.00000 0.00000 0.00000 2.07535 R23 3.61789 0.00014 0.00000 0.00000 0.00000 3.61789 R24 3.61839 -0.00001 0.00000 0.00000 0.00000 3.61839 R25 3.61899 0.00009 0.00000 0.00000 0.00000 3.61900 R26 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R27 2.07534 0.00007 0.00000 0.00000 0.00000 2.07534 R28 2.07556 0.00008 0.00000 0.00000 0.00000 2.07556 R29 2.07519 0.00010 0.00000 0.00000 0.00000 2.07519 R30 2.07605 0.00017 0.00000 0.00000 0.00000 2.07605 R31 2.07535 0.00019 0.00000 0.00000 0.00000 2.07535 R32 2.07585 0.00025 0.00000 0.00000 0.00000 2.07585 R33 2.07527 0.00007 0.00000 0.00000 0.00000 2.07527 R34 2.07541 0.00009 0.00000 0.00000 0.00000 2.07541 A1 1.57146 -0.00002 0.00000 0.00000 0.00000 1.57146 A2 1.57009 0.00002 0.00000 0.00000 0.00000 1.57009 A3 1.55452 0.00026 0.00000 0.00000 0.00000 1.55452 A4 1.58712 -0.00026 0.00000 0.00000 0.00000 1.58712 A5 1.57013 0.00002 0.00000 0.00000 0.00000 1.57013 A6 1.57151 -0.00002 0.00000 0.00000 0.00000 1.57151 A7 1.58710 -0.00026 0.00000 0.00000 0.00000 1.58710 A8 1.55444 0.00026 0.00000 0.00000 0.00000 1.55444 A9 1.58734 0.00008 0.00000 0.00000 0.00000 1.58734 A10 1.55432 -0.00008 0.00000 0.00000 0.00000 1.55431 A11 1.55422 -0.00008 0.00000 0.00000 0.00000 1.55422 A12 1.58730 0.00008 0.00000 0.00000 0.00000 1.58731 A13 2.03700 0.00014 0.00000 0.00000 0.00000 2.03700 A14 2.06496 -0.00007 0.00000 0.00000 0.00000 2.06496 A15 2.06411 -0.00010 0.00000 0.00000 0.00000 2.06411 A16 1.74385 0.00002 0.00000 0.00000 0.00000 1.74385 A17 1.74465 -0.00002 0.00000 0.00000 0.00000 1.74465 A18 1.74985 0.00003 0.00000 0.00000 0.00000 1.74985 A19 1.94459 0.00018 -0.00001 0.00000 -0.00001 1.94459 A20 1.89686 -0.00007 0.00000 0.00000 0.00000 1.89686 A21 1.89617 0.00002 0.00000 0.00000 0.00000 1.89617 A22 1.91383 -0.00008 0.00000 0.00000 0.00000 1.91383 A23 1.91340 -0.00008 0.00000 0.00000 0.00000 1.91340 A24 1.89829 0.00003 0.00000 0.00000 0.00000 1.89829 A25 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A26 1.94502 0.00010 0.00000 0.00000 0.00000 1.94502 A27 1.89446 0.00002 0.00000 0.00000 0.00000 1.89446 A28 1.91417 -0.00006 0.00000 0.00000 0.00000 1.91417 A29 1.89914 -0.00004 0.00000 0.00000 0.00000 1.89914 A30 1.91376 -0.00003 0.00000 0.00000 0.00000 1.91376 A31 1.94567 0.00006 0.00000 0.00000 0.00000 1.94567 A32 1.89679 -0.00007 0.00000 0.00000 0.00000 1.89679 A33 1.89429 0.00000 0.00000 0.00000 0.00000 1.89429 A34 1.91429 -0.00002 0.00000 0.00000 0.00000 1.91428 A35 1.91345 0.00002 0.00000 0.00000 0.00000 1.91345 A36 1.89863 0.00001 0.00000 0.00000 0.00000 1.89863 A37 2.06484 -0.00006 0.00000 0.00000 0.00000 2.06483 A38 2.06420 -0.00010 0.00000 0.00000 0.00000 2.06421 A39 2.03704 0.00014 0.00000 0.00000 0.00000 2.03704 A40 1.74980 0.00003 0.00000 0.00000 0.00000 1.74980 A41 1.74385 0.00002 0.00000 0.00000 0.00000 1.74385 A42 1.74469 -0.00002 0.00000 0.00000 0.00000 1.74470 A43 1.94502 0.00010 0.00000 0.00000 0.00000 1.94502 A44 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A45 1.89447 0.00002 0.00000 0.00000 0.00000 1.89447 A46 1.91416 -0.00006 0.00000 0.00000 0.00000 1.91416 A47 1.91377 -0.00003 0.00000 0.00000 0.00000 1.91377 A48 1.89914 -0.00004 0.00000 0.00000 0.00000 1.89914 A49 1.89678 -0.00007 0.00000 0.00000 0.00000 1.89678 A50 1.94566 0.00006 0.00000 0.00000 0.00000 1.94566 A51 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A52 1.91428 -0.00002 0.00000 0.00000 0.00000 1.91428 A53 1.89863 0.00001 0.00000 0.00000 0.00000 1.89864 A54 1.91346 0.00002 0.00000 0.00000 0.00000 1.91346 A55 1.94459 0.00018 -0.00001 0.00000 -0.00001 1.94458 A56 1.89614 0.00002 0.00000 0.00000 0.00000 1.89614 A57 1.89688 -0.00007 0.00000 0.00000 0.00000 1.89688 A58 1.91340 -0.00008 0.00000 0.00000 0.00000 1.91340 A59 1.91384 -0.00008 0.00000 0.00000 0.00000 1.91384 A60 1.89830 0.00003 0.00000 0.00000 0.00000 1.89830 A61 3.13725 0.00009 0.00000 0.00000 0.00000 3.13725 A62 3.14597 -0.00009 0.00000 0.00000 0.00000 3.14598 A63 3.14630 -0.00011 0.00000 0.00000 0.00000 3.14630 A64 3.13686 0.00011 0.00000 0.00000 0.00000 3.13686 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14034 -0.00001 0.00000 0.00000 0.00000 3.14034 A69 3.14030 -0.00001 0.00000 0.00000 0.00000 3.14030 A70 3.14301 -0.00001 0.00000 0.00000 0.00000 3.14301 A71 3.14304 -0.00001 0.00000 0.00000 0.00000 3.14304 D1 -0.75366 -0.00006 0.00000 0.00000 0.00000 -0.75366 D2 1.32929 0.00003 -0.00001 0.00000 -0.00001 1.32929 D3 -2.83701 -0.00007 -0.00001 0.00000 -0.00001 -2.83702 D4 2.38794 -0.00006 0.00000 0.00000 0.00000 2.38794 D5 -1.81229 0.00003 -0.00001 0.00000 -0.00001 -1.81229 D6 0.30459 -0.00007 -0.00001 0.00000 -0.00001 0.30458 D7 -2.32485 -0.00005 0.00000 0.00000 0.00000 -2.32485 D8 -0.24189 0.00005 -0.00001 0.00000 -0.00001 -0.24190 D9 1.87499 -0.00006 -0.00001 0.00000 -0.00001 1.87498 D10 0.81670 -0.00005 0.00000 0.00000 0.00000 0.81670 D11 2.89966 0.00005 -0.00001 0.00000 -0.00001 2.89965 D12 -1.26665 -0.00006 -0.00001 0.00000 -0.00001 -1.26666 D13 1.05883 -0.00010 0.00000 0.00000 0.00000 1.05883 D14 -1.05794 0.00001 0.00000 0.00000 0.00000 -1.05794 D15 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D16 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D17 1.02504 0.00011 0.00000 0.00000 0.00000 1.02505 D18 -1.05853 0.00010 0.00000 0.00000 0.00000 -1.05853 D19 -1.02449 -0.00011 0.00000 0.00000 0.00000 -1.02449 D20 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D21 1.05836 -0.00001 0.00000 0.00000 0.00000 1.05835 D22 1.81250 -0.00003 0.00001 0.00000 0.00001 1.81251 D23 -0.30427 0.00007 0.00001 0.00000 0.00001 -0.30427 D24 -2.38781 0.00006 0.00000 0.00000 0.00000 -2.38781 D25 -1.32910 -0.00003 0.00001 0.00000 0.00001 -1.32910 D26 2.83731 0.00007 0.00001 0.00000 0.00001 2.83732 D27 0.75377 0.00006 0.00000 0.00000 0.00000 0.75378 D28 -2.89950 -0.00005 0.00001 0.00000 0.00001 -2.89949 D29 1.26691 0.00006 0.00001 0.00000 0.00001 1.26692 D30 -0.81662 0.00005 0.00000 0.00000 0.00000 -0.81662 D31 0.24214 -0.00005 0.00001 0.00000 0.00001 0.24214 D32 -1.87464 0.00006 0.00001 0.00000 0.00001 -1.87463 D33 2.32501 0.00005 0.00000 0.00000 0.00000 2.32502 D34 3.12561 0.00008 -0.00001 0.00000 -0.00001 3.12560 D35 -1.04692 0.00005 -0.00001 0.00000 -0.00001 -1.04693 D36 1.01594 0.00005 -0.00001 0.00000 -0.00001 1.01593 D37 0.87715 0.00006 0.00000 0.00000 0.00000 0.87715 D38 2.98781 0.00003 -0.00001 0.00000 -0.00001 2.98781 D39 -1.23252 0.00003 0.00000 0.00000 0.00000 -1.23252 D40 -0.90958 0.00002 -0.00001 0.00000 -0.00001 -0.90959 D41 1.20108 -0.00001 -0.00001 0.00000 -0.00001 1.20107 D42 -3.01925 0.00000 0.00000 0.00000 0.00000 -3.01926 D43 1.07777 -0.00017 0.00004 0.00000 0.00004 1.07781 D44 -3.09424 -0.00017 0.00004 0.00000 0.00004 -3.09420 D45 -0.98498 -0.00013 0.00004 0.00000 0.00004 -0.98494 D46 -2.97540 -0.00001 0.00004 0.00000 0.00004 -2.97536 D47 -0.86422 -0.00002 0.00004 0.00000 0.00004 -0.86418 D48 1.24503 0.00002 0.00004 0.00000 0.00004 1.24507 D49 -1.19293 -0.00002 0.00004 0.00000 0.00004 -1.19289 D50 0.91825 -0.00002 0.00004 0.00000 0.00004 0.91829 D51 3.02750 0.00001 0.00004 0.00000 0.00004 3.02755 D52 3.11664 0.00012 -0.00003 0.00000 -0.00003 3.11661 D53 -1.05469 0.00009 -0.00003 0.00000 -0.00003 -1.05472 D54 1.00747 0.00006 -0.00003 0.00000 -0.00003 1.00744 D55 0.88651 0.00002 -0.00003 0.00000 -0.00003 0.88649 D56 2.99837 -0.00001 -0.00003 0.00000 -0.00003 2.99834 D57 -1.22265 -0.00004 -0.00003 0.00000 -0.00003 -1.22268 D58 -0.89530 -0.00001 -0.00003 0.00000 -0.00003 -0.89533 D59 1.21655 -0.00004 -0.00003 0.00000 -0.00003 1.21652 D60 -3.00447 -0.00007 -0.00003 0.00000 -0.00003 -3.00450 D61 3.09389 0.00017 -0.00004 0.00000 -0.00004 3.09385 D62 -1.07814 0.00017 -0.00004 0.00000 -0.00004 -1.07818 D63 0.98461 0.00014 -0.00004 0.00000 -0.00004 0.98457 D64 -0.91860 0.00002 -0.00004 0.00000 -0.00004 -0.91864 D65 1.19256 0.00002 -0.00004 0.00000 -0.00004 1.19252 D66 -3.02787 -0.00001 -0.00004 0.00000 -0.00004 -3.02791 D67 0.86390 0.00002 -0.00004 0.00000 -0.00004 0.86387 D68 2.97506 0.00001 -0.00004 0.00000 -0.00004 2.97502 D69 -1.24537 -0.00002 -0.00004 0.00000 -0.00004 -1.24541 D70 1.05458 -0.00009 0.00003 0.00000 0.00003 1.05461 D71 -3.11677 -0.00012 0.00003 0.00000 0.00003 -3.11674 D72 -1.00759 -0.00006 0.00003 0.00000 0.00003 -1.00756 D73 -1.21653 0.00004 0.00003 0.00000 0.00003 -1.21649 D74 0.89531 0.00001 0.00003 0.00000 0.00003 0.89534 D75 3.00449 0.00007 0.00003 0.00000 0.00003 3.00452 D76 -2.99833 0.00001 0.00003 0.00000 0.00003 -2.99830 D77 -0.88649 -0.00002 0.00003 0.00000 0.00003 -0.88646 D78 1.22269 0.00004 0.00003 0.00000 0.00003 1.22272 D79 -3.12548 -0.00008 0.00001 0.00000 0.00001 -3.12547 D80 -1.01583 -0.00005 0.00001 0.00000 0.00001 -1.01582 D81 1.04703 -0.00005 0.00001 0.00000 0.00001 1.04704 D82 -0.87716 -0.00006 0.00001 0.00000 0.00001 -0.87715 D83 1.23249 -0.00003 0.00000 0.00000 0.00000 1.23250 D84 -2.98783 -0.00003 0.00001 0.00000 0.00001 -2.98783 D85 0.90953 -0.00002 0.00001 0.00000 0.00001 0.90954 D86 3.01918 0.00000 0.00001 0.00000 0.00001 3.01919 D87 -1.20114 0.00001 0.00001 0.00000 0.00001 -1.20114 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-4.879406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021351 1.340287 0.000004 2 6 0 -3.071648 1.378418 0.036943 3 8 0 -4.273590 1.401951 0.063822 4 6 0 1.028945 1.302137 -0.037009 5 8 0 2.230883 1.278581 -0.063981 6 6 0 -1.058786 -0.710382 -0.036305 7 8 0 -1.079433 -1.912473 -0.063249 8 6 0 -0.984002 3.390951 0.036369 9 8 0 -0.963472 4.593047 0.063382 10 15 0 -1.016975 1.337268 2.547019 11 6 0 -2.240923 2.529934 3.411366 12 1 0 -2.177886 2.446236 4.504848 13 1 0 -2.005535 3.558112 3.105411 14 1 0 -3.259777 2.287526 3.080927 15 6 0 -1.448915 -0.292568 3.453867 16 1 0 -0.703307 -1.052706 3.184903 17 1 0 -1.460196 -0.154876 4.543950 18 1 0 -2.437300 -0.630073 3.113965 19 6 0 0.602562 1.811907 3.451537 20 1 0 0.472828 1.798537 4.542367 21 1 0 1.387698 1.100111 3.163729 22 1 0 0.901306 2.817908 3.127775 23 15 0 -1.025591 1.343470 -2.547006 24 6 0 -0.593239 2.973388 -3.453521 25 1 0 -0.581553 2.835808 -4.543617 26 1 0 -1.338938 3.733517 -3.184770 27 1 0 0.395020 3.310841 -3.113206 28 6 0 -2.645146 0.869412 -3.451799 29 1 0 -3.430128 1.581357 -3.163942 30 1 0 -2.515284 0.882971 -4.542610 31 1 0 -2.944189 -0.136574 -3.128270 32 6 0 0.198222 0.150739 -3.411439 33 1 0 0.135308 0.234653 -4.504915 34 1 0 1.217076 0.392937 -3.080853 35 1 0 -0.037364 -0.877460 -3.105691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050985 0.000000 3 O 3.253449 1.202472 0.000000 4 C 2.050985 4.101970 5.304433 0.000000 5 O 3.253448 5.304431 6.506898 1.202471 0.000000 6 C 2.051332 2.901735 3.847978 2.899803 3.844303 7 O 3.253893 3.848236 4.604801 3.844433 4.597936 8 C 2.051326 2.899751 3.844251 2.901807 3.848072 9 O 3.253892 3.844339 4.597823 3.848362 4.604976 10 P 2.547020 3.244049 4.095850 3.296092 4.167655 11 C 3.813136 3.660987 4.075553 4.908240 5.800084 12 H 4.780618 4.679874 5.020480 5.676371 6.455606 13 H 3.940928 3.911925 4.363985 4.916533 5.760950 14 H 3.924271 3.182406 3.303783 5.393113 6.407478 15 C 3.844242 4.135314 4.726794 4.568270 5.327727 16 H 3.996392 4.629153 5.339795 4.350483 4.959801 17 H 4.803701 5.026021 5.514566 5.413308 6.075516 18 H 3.947655 3.728874 4.099324 5.067241 5.961060 19 C 3.843514 5.034599 5.951599 3.551284 3.910848 20 H 4.803710 5.747927 6.537823 4.639652 4.957777 21 H 3.983762 5.453441 6.461479 3.227111 3.340797 22 H 3.957641 5.235431 6.178373 3.511369 3.784786 23 P 2.547016 3.296114 4.167654 3.243904 4.095638 24 C 3.844104 4.568345 5.327860 4.134866 4.726206 25 H 4.803591 5.413510 6.075819 5.025471 5.513790 26 H 3.996398 4.350656 4.960013 4.628918 5.339443 27 H 3.947311 5.067099 5.960980 3.728236 4.098566 28 C 3.843615 3.551381 3.910884 5.034579 5.951503 29 H 3.983826 3.227283 3.340969 5.453348 6.461306 30 H 4.803781 4.639754 4.957842 5.747843 6.537639 31 H 3.957844 3.511413 3.784682 5.235607 6.178503 32 C 3.813178 4.908216 5.800006 3.660956 4.075441 33 H 4.780647 5.676376 6.455565 4.679775 5.020271 34 H 3.924246 5.393049 6.407378 3.182299 3.303587 35 H 3.941062 4.916504 5.760827 3.912092 4.364110 6 7 8 9 10 6 C 0.000000 7 O 1.202570 0.000000 8 C 4.102658 5.305217 0.000000 9 O 5.305221 6.507785 1.202575 0.000000 10 P 3.296692 4.168718 3.243773 4.095291 0.000000 11 C 4.876836 5.758210 3.702945 4.134889 1.915098 12 H 5.642578 6.408779 4.720715 5.080375 2.531920 13 H 5.383934 6.389473 3.238903 3.378006 2.494233 14 H 4.852726 5.681525 3.958035 4.437795 2.493634 15 C 3.536675 3.889822 5.046161 5.966596 1.914500 16 H 3.258793 3.381000 5.453269 6.456477 2.493443 17 H 4.631248 4.945747 5.754818 6.547136 2.531930 18 H 3.439615 3.685518 5.268046 6.225689 2.491822 19 C 4.613790 5.390160 4.083373 4.654760 1.914768 20 H 5.441025 6.114966 4.996214 5.471156 2.532528 21 H 4.416264 5.057250 4.544589 5.228838 2.493798 22 H 5.128566 6.040071 3.666000 4.002376 2.491862 23 P 3.243922 4.095499 3.296624 4.168661 5.094036 24 C 5.046212 5.966738 3.536437 3.889599 6.234013 25 H 5.754917 6.547347 4.631027 4.945522 7.260325 26 H 5.453398 6.456658 3.258691 3.380867 6.220858 27 H 5.267932 6.225693 3.439177 3.685141 6.158479 28 C 4.083857 4.655385 4.613553 5.389803 6.233429 29 H 4.545046 5.229427 4.415897 5.056707 6.204672 30 H 4.996693 5.471823 5.440757 6.114568 7.260451 31 H 3.666640 4.003185 5.128421 6.039801 6.172136 32 C 3.703124 4.135169 4.876885 5.758299 6.195787 33 H 4.720957 5.080762 5.642547 6.408764 7.230027 34 H 3.958047 4.437883 4.852824 5.681718 6.128269 35 H 3.239189 3.378404 5.384050 6.389612 6.149616 11 12 13 14 15 11 C 0.000000 12 H 1.098491 0.000000 13 H 1.098255 1.795661 0.000000 14 H 1.098187 1.795335 1.785528 0.000000 15 C 2.931825 3.022748 3.906274 3.174143 0.000000 16 H 3.905235 4.019854 4.791843 4.207553 1.098218 17 H 3.016701 2.698590 4.019088 3.368123 1.098803 18 H 3.180040 3.386078 4.210390 3.031492 1.098338 19 C 2.933017 3.040186 3.157722 3.909122 2.938942 20 H 3.029613 2.728957 3.362028 4.038225 3.041488 21 H 3.908019 4.040302 4.190370 4.797482 3.173343 22 H 3.168116 3.393508 2.999688 4.195011 3.912152 23 P 6.195718 7.229974 6.149369 6.128333 6.234284 24 C 7.073768 8.131705 6.734691 7.090829 7.688345 25 H 8.131962 9.196453 7.813902 8.099825 8.631268 26 H 6.765441 7.841629 6.327835 6.711146 7.764854 27 H 7.080117 8.087158 6.670457 7.264434 7.714344 28 C 7.072747 8.124834 7.115841 6.713071 7.104180 29 H 6.748976 7.818341 6.726202 6.286977 7.157666 30 H 8.127330 9.187716 8.118401 7.787513 8.152464 31 H 7.097302 8.094604 7.306884 6.673080 6.751645 32 C 7.626314 8.578041 7.676983 7.659924 7.074038 33 H 8.578013 9.561265 8.575876 8.560719 8.132032 34 H 7.659858 8.560646 7.659857 7.848517 7.090839 35 H 7.677111 8.576076 7.881990 7.659982 6.735159 16 17 18 19 20 16 H 0.000000 17 H 1.796104 0.000000 18 H 1.786164 1.795940 0.000000 19 C 3.159493 3.052306 3.913819 0.000000 20 H 3.369806 2.748164 4.050595 1.098599 0.000000 21 H 3.001228 3.404482 4.198406 1.098146 1.795948 22 H 4.190430 4.052121 4.799484 1.098230 1.795490 23 P 6.220958 7.260550 6.159090 6.233204 7.260273 24 C 7.764678 8.631176 7.714750 7.103436 8.151749 25 H 8.652478 9.607292 8.607827 8.146961 9.205582 26 H 7.992790 8.652596 7.740890 7.176530 8.169167 27 H 7.740352 8.607268 7.894967 6.736893 7.803904 28 C 7.177123 8.147716 6.738020 7.687129 8.630859 29 H 7.394706 8.142895 6.729654 7.751148 8.641032 30 H 8.169735 9.206297 7.805032 8.630775 9.607491 31 H 6.761436 7.814444 6.282196 7.724628 8.617386 32 C 6.765558 8.132157 7.080716 7.072723 8.127342 33 H 7.841803 9.196702 8.087855 8.124727 9.187653 34 H 6.710996 8.099723 7.264763 6.712915 7.787368 35 H 6.328172 7.814319 6.671208 7.116139 8.118747 21 22 23 24 25 21 H 0.000000 22 H 1.785692 0.000000 23 P 6.204489 6.171713 0.000000 24 C 7.156905 6.750651 1.914505 0.000000 25 H 8.142099 7.813414 2.531935 1.098805 0.000000 26 H 7.394107 6.760566 2.493442 1.098221 1.796101 27 H 6.728496 6.280856 2.491840 1.098338 1.795947 28 C 7.751275 7.724296 1.914769 2.938883 3.052408 29 H 7.967588 7.737963 2.493792 3.173254 3.404634 30 H 8.641069 8.616952 2.532524 3.041416 2.748252 31 H 7.738468 7.915485 2.491870 3.912111 4.052198 32 C 6.749000 7.097143 1.915090 2.931813 3.016532 33 H 7.818287 8.094314 2.531910 3.022727 2.698406 34 H 6.286813 6.672874 2.493603 3.174090 3.367842 35 H 6.726605 7.307047 2.494243 3.906278 4.018971 26 27 28 29 30 26 H 0.000000 27 H 1.786166 0.000000 28 C 3.159205 3.913800 0.000000 29 H 3.000883 4.198267 1.098145 0.000000 30 H 3.369441 4.050632 1.098598 1.795942 0.000000 31 H 4.190182 4.799502 1.098229 1.785692 1.795491 32 C 3.905193 3.180239 2.933063 3.908048 3.029657 33 H 4.019730 3.386331 3.040214 4.040316 2.728988 34 H 4.207550 3.031664 3.909141 4.797473 4.038239 35 H 4.791811 4.210567 3.157828 4.190467 3.362133 31 32 33 34 35 31 H 0.000000 32 C 3.168198 0.000000 33 H 3.393562 1.098494 0.000000 34 H 4.195087 1.098185 1.795335 0.000000 35 H 2.999842 1.098261 1.795673 1.785538 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000003 0.000070 -0.000024 2 6 0 -0.054121 1.410240 1.488275 3 8 0 -0.091082 2.236083 2.361520 4 6 0 0.054190 -1.410084 -1.488334 5 8 0 0.091244 -2.235909 -2.361591 6 6 0 0.054442 1.488670 -1.410368 7 8 0 0.092026 2.360365 -2.237960 8 6 0 -0.054503 -1.488465 1.410378 9 8 0 -0.092159 -2.360082 2.238056 10 15 0 -2.546765 0.000829 -0.036239 11 6 0 -3.431828 0.008913 1.662053 12 1 0 -4.523959 0.025127 1.545132 13 1 0 -3.133211 -0.889521 2.218658 14 1 0 -3.107602 0.895819 2.222669 15 6 0 -3.442434 1.466504 -0.881746 16 1 0 -3.160529 1.485700 -1.942993 17 1 0 -4.533767 1.376937 -0.790441 18 1 0 -3.107639 2.399859 -0.409403 19 6 0 -3.442184 -1.472411 -0.869381 20 1 0 -4.533879 -1.371212 -0.799510 21 1 0 -3.141547 -1.515412 -1.924697 22 1 0 -3.125041 -2.399458 -0.373282 23 15 0 2.546755 -0.000900 0.036209 24 6 0 3.442093 -1.466922 0.881477 25 1 0 4.533441 -1.377719 0.789961 26 1 0 3.160400 -1.486048 1.942784 27 1 0 3.106885 -2.400152 0.409182 28 6 0 3.442443 1.471938 0.869775 29 1 0 3.141756 1.514725 1.925085 30 1 0 4.534118 1.370515 0.799945 31 1 0 3.125531 2.399184 0.373903 32 6 0 3.431904 -0.008843 -1.662030 33 1 0 4.524027 -0.025297 -1.545046 34 1 0 3.107532 -0.895598 -2.222795 35 1 0 3.133492 0.889745 -2.218506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314107 0.2427256 0.2427059 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.8728365294 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -764.574779861 A.U. after 7 cycles Convg = 0.6787D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. 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 -0.000000070 -0.000001100 -0.000000163 2 6 0.001666997 -0.000111846 -0.000112193 3 8 -0.001664531 0.000033333 0.000001000 4 6 -0.001670807 0.000111606 0.000113020 5 8 0.001667921 -0.000033485 -0.000001111 6 6 0.000060783 0.001507837 -0.000082720 7 8 -0.000020553 -0.001407638 0.000014844 8 6 -0.000060105 -0.001500222 0.000082730 9 8 0.000020474 0.001399694 -0.000014977 10 15 -0.000341267 0.000360705 -0.000174345 11 6 0.000096753 -0.000065578 -0.000173412 12 1 -0.000019796 0.000122583 0.000269256 13 1 0.000035956 0.000082800 -0.000026601 14 1 -0.000084642 -0.000062356 0.000058912 15 6 0.000132797 0.000028963 0.000059916 16 1 -0.000006099 -0.000096335 -0.000076345 17 1 0.000107743 -0.000099242 0.000018863 18 1 -0.000083642 -0.000024099 0.000026491 19 6 -0.000122004 -0.000141866 -0.000040993 20 1 0.000033131 -0.000070034 0.000176976 21 1 0.000054258 -0.000064613 -0.000052243 22 1 0.000058471 0.000172243 -0.000081683 23 15 0.000338446 -0.000349574 0.000173341 24 6 -0.000134429 -0.000028089 -0.000061217 25 1 -0.000107436 0.000099666 -0.000017456 26 1 0.000008098 0.000094962 0.000076843 27 1 0.000083939 0.000023032 -0.000027595 28 6 0.000123604 0.000138294 0.000042507 29 1 -0.000054463 0.000065061 0.000053307 30 1 -0.000032706 0.000069299 -0.000177790 31 1 -0.000059353 -0.000173066 0.000081223 32 6 -0.000099636 0.000060823 0.000171274 33 1 0.000019771 -0.000123639 -0.000266500 34 1 0.000087066 0.000060701 -0.000058814 35 1 -0.000034668 -0.000078822 0.000025654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670807 RMS 0.000446110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001667862 RMS 0.000237727 Search for a local minimum. Step number 18 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 14 Eigenvalues --- 0.00090 0.00205 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00247 0.00552 0.02276 0.02302 Eigenvalues --- 0.02425 0.03998 0.05226 0.05476 0.05518 Eigenvalues --- 0.05521 0.05523 0.05641 0.05793 0.05868 Eigenvalues --- 0.05877 0.05877 0.05972 0.06118 0.06421 Eigenvalues --- 0.06421 0.06563 0.08478 0.10133 0.12543 Eigenvalues --- 0.13045 0.13258 0.13416 0.13606 0.14211 Eigenvalues --- 0.14943 0.15458 0.15471 0.15471 0.15766 Eigenvalues --- 0.15892 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16140 0.16563 Eigenvalues --- 0.17751 0.17783 0.20566 0.20714 0.21243 Eigenvalues --- 0.21296 0.21296 0.21296 0.21609 0.22417 Eigenvalues --- 0.24671 0.24984 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25004 0.25015 Eigenvalues --- 0.25487 0.31116 0.37136 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37240 Eigenvalues --- 0.37267 0.37366 0.37493 0.37818 0.40507 Eigenvalues --- 0.61931 0.61931 0.62209 0.873101000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.61969254D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.01627313 RMS(Int)= 0.00015470 Iteration 2 RMS(Cart)= 0.00016575 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87580 -0.00001 0.00000 -0.00021 -0.00021 3.87559 R2 3.87580 -0.00001 0.00000 -0.00022 -0.00022 3.87558 R3 3.87646 -0.00010 0.00000 -0.00038 -0.00038 3.87607 R4 3.87644 -0.00010 0.00000 -0.00037 -0.00037 3.87607 R5 4.81317 -0.00002 0.00000 -0.00354 -0.00354 4.80963 R6 4.81316 -0.00002 0.00000 -0.00355 -0.00355 4.80962 R7 2.27234 0.00166 0.00000 0.00183 0.00183 2.27417 R8 2.27234 0.00167 0.00000 0.00183 0.00183 2.27417 R9 2.27253 0.00141 0.00000 0.00145 0.00145 2.27398 R10 2.27254 0.00140 0.00000 0.00144 0.00144 2.27397 R11 3.61901 0.00009 0.00000 -0.00069 -0.00069 3.61832 R12 3.61788 0.00014 0.00000 0.00063 0.00063 3.61851 R13 3.61839 -0.00001 0.00000 -0.00046 -0.00046 3.61793 R14 2.07585 0.00026 0.00000 0.00103 0.00103 2.07687 R15 2.07540 0.00010 0.00000 0.00031 0.00031 2.07571 R16 2.07527 0.00007 0.00000 0.00040 0.00040 2.07567 R17 2.07533 0.00008 0.00000 0.00036 0.00036 2.07569 R18 2.07644 0.00001 0.00000 0.00010 0.00010 2.07654 R19 2.07556 0.00008 0.00000 0.00035 0.00035 2.07591 R20 2.07605 0.00017 0.00000 0.00065 0.00065 2.07671 R21 2.07520 0.00010 0.00000 0.00043 0.00043 2.07562 R22 2.07535 0.00019 0.00000 0.00085 0.00085 2.07620 R23 3.61789 0.00014 0.00000 0.00065 0.00065 3.61854 R24 3.61839 -0.00001 0.00000 -0.00046 -0.00046 3.61793 R25 3.61900 0.00009 0.00000 -0.00067 -0.00067 3.61832 R26 2.07644 0.00000 0.00000 0.00009 0.00009 2.07653 R27 2.07534 0.00007 0.00000 0.00035 0.00035 2.07569 R28 2.07556 0.00008 0.00000 0.00035 0.00035 2.07591 R29 2.07519 0.00010 0.00000 0.00043 0.00043 2.07562 R30 2.07605 0.00017 0.00000 0.00066 0.00066 2.07671 R31 2.07535 0.00020 0.00000 0.00085 0.00085 2.07621 R32 2.07585 0.00025 0.00000 0.00102 0.00102 2.07687 R33 2.07527 0.00007 0.00000 0.00041 0.00041 2.07568 R34 2.07541 0.00009 0.00000 0.00030 0.00030 2.07571 A1 1.57146 -0.00002 0.00000 -0.00014 -0.00014 1.57132 A2 1.57009 0.00002 0.00000 0.00014 0.00014 1.57023 A3 1.55452 0.00026 0.00000 0.00002 0.00002 1.55454 A4 1.58712 -0.00026 0.00000 -0.00005 -0.00005 1.58707 A5 1.57013 0.00002 0.00000 0.00013 0.00013 1.57026 A6 1.57151 -0.00002 0.00000 -0.00013 -0.00013 1.57138 A7 1.58710 -0.00026 0.00000 -0.00002 -0.00002 1.58708 A8 1.55444 0.00026 0.00000 0.00005 0.00005 1.55449 A9 1.58734 0.00008 0.00000 -0.00081 -0.00081 1.58654 A10 1.55431 -0.00008 0.00000 0.00081 0.00081 1.55512 A11 1.55422 -0.00008 0.00000 0.00081 0.00081 1.55503 A12 1.58731 0.00008 0.00000 -0.00081 -0.00081 1.58650 A13 2.03700 0.00014 0.00000 0.00242 0.00242 2.03942 A14 2.06496 -0.00007 0.00000 -0.00046 -0.00047 2.06449 A15 2.06411 -0.00010 0.00000 -0.00224 -0.00224 2.06187 A16 1.74385 0.00002 0.00000 0.00142 0.00142 1.74528 A17 1.74465 -0.00002 0.00000 -0.00041 -0.00041 1.74424 A18 1.74985 0.00003 0.00000 -0.00057 -0.00057 1.74927 A19 1.94459 0.00018 0.00000 0.00381 0.00381 1.94840 A20 1.89686 -0.00006 0.00000 -0.00114 -0.00114 1.89573 A21 1.89617 0.00002 0.00000 -0.00148 -0.00148 1.89469 A22 1.91383 -0.00008 0.00000 -0.00116 -0.00116 1.91267 A23 1.91340 -0.00008 0.00000 -0.00013 -0.00013 1.91328 A24 1.89829 0.00003 0.00000 0.00001 0.00001 1.89830 A25 1.89659 0.00000 0.00000 0.00016 0.00016 1.89675 A26 1.94502 0.00010 0.00000 0.00148 0.00148 1.94651 A27 1.89446 0.00002 0.00000 0.00017 0.00017 1.89462 A28 1.91417 -0.00006 0.00000 -0.00048 -0.00048 1.91369 A29 1.89914 -0.00004 0.00000 -0.00033 -0.00033 1.89881 A30 1.91376 -0.00003 0.00000 -0.00102 -0.00102 1.91274 A31 1.94567 0.00006 0.00000 0.00248 0.00248 1.94814 A32 1.89679 -0.00007 0.00000 -0.00096 -0.00096 1.89583 A33 1.89429 0.00000 0.00000 -0.00112 -0.00112 1.89317 A34 1.91428 -0.00002 0.00000 0.00031 0.00031 1.91460 A35 1.91345 0.00002 0.00000 -0.00034 -0.00034 1.91311 A36 1.89863 0.00001 0.00000 -0.00045 -0.00045 1.89818 A37 2.06483 -0.00006 0.00000 -0.00044 -0.00045 2.06439 A38 2.06421 -0.00010 0.00000 -0.00230 -0.00230 2.06191 A39 2.03704 0.00014 0.00000 0.00245 0.00245 2.03949 A40 1.74980 0.00003 0.00000 -0.00057 -0.00057 1.74923 A41 1.74385 0.00002 0.00000 0.00141 0.00141 1.74526 A42 1.74470 -0.00002 0.00000 -0.00038 -0.00038 1.74431 A43 1.94502 0.00010 0.00000 0.00149 0.00149 1.94651 A44 1.89658 0.00000 0.00000 0.00015 0.00015 1.89672 A45 1.89447 0.00002 0.00000 0.00019 0.00019 1.89466 A46 1.91416 -0.00006 0.00000 -0.00048 -0.00048 1.91368 A47 1.91377 -0.00003 0.00000 -0.00103 -0.00103 1.91274 A48 1.89914 -0.00004 0.00000 -0.00034 -0.00034 1.89880 A49 1.89678 -0.00007 0.00000 -0.00100 -0.00100 1.89578 A50 1.94566 0.00006 0.00000 0.00248 0.00248 1.94815 A51 1.89430 0.00000 0.00000 -0.00110 -0.00110 1.89320 A52 1.91428 -0.00002 0.00000 0.00032 0.00032 1.91460 A53 1.89864 0.00001 0.00000 -0.00046 -0.00046 1.89818 A54 1.91346 0.00002 0.00000 -0.00033 -0.00033 1.91313 A55 1.94458 0.00018 0.00000 0.00380 0.00380 1.94839 A56 1.89614 0.00002 0.00000 -0.00147 -0.00147 1.89468 A57 1.89688 -0.00006 0.00000 -0.00112 -0.00112 1.89576 A58 1.91340 -0.00008 0.00000 -0.00014 -0.00014 1.91326 A59 1.91384 -0.00008 0.00000 -0.00115 -0.00115 1.91269 A60 1.89830 0.00003 0.00000 0.00000 -0.00001 1.89830 A61 3.13725 0.00009 0.00000 0.00065 0.00065 3.13790 A62 3.14598 -0.00009 0.00000 -0.00065 -0.00065 3.14532 A63 3.14630 -0.00011 0.00000 -0.00061 -0.00061 3.14569 A64 3.13686 0.00011 0.00000 0.00061 0.00061 3.13747 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14152 A68 3.14034 -0.00001 0.00000 -0.00012 -0.00012 3.14022 A69 3.14030 -0.00001 0.00000 -0.00012 -0.00012 3.14018 A70 3.14301 -0.00001 0.00000 0.00012 0.00012 3.14312 A71 3.14304 -0.00001 0.00000 0.00012 0.00012 3.14317 D1 -0.75366 -0.00006 0.00000 -0.01517 -0.01517 -0.76884 D2 1.32929 0.00003 0.00000 -0.01135 -0.01135 1.31793 D3 -2.83702 -0.00007 0.00000 -0.01479 -0.01479 -2.85181 D4 2.38794 -0.00006 0.00000 -0.01517 -0.01517 2.37277 D5 -1.81229 0.00004 0.00000 -0.01135 -0.01135 -1.82364 D6 0.30458 -0.00007 0.00000 -0.01478 -0.01478 0.28980 D7 -2.32485 -0.00005 0.00000 -0.01505 -0.01505 -2.33990 D8 -0.24190 0.00005 0.00000 -0.01123 -0.01123 -0.25313 D9 1.87498 -0.00006 0.00000 -0.01467 -0.01467 1.86031 D10 0.81670 -0.00005 0.00000 -0.01505 -0.01505 0.80165 D11 2.89965 0.00005 0.00000 -0.01123 -0.01123 2.88842 D12 -1.26666 -0.00006 0.00000 -0.01467 -0.01467 -1.28132 D13 1.05883 -0.00010 0.00000 -0.00378 -0.00378 1.05505 D14 -1.05794 0.00001 0.00000 -0.00030 -0.00030 -1.05824 D15 -3.14151 0.00000 0.00000 0.00008 0.00008 -3.14143 D16 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D17 1.02505 0.00011 0.00000 0.00351 0.00351 1.02855 D18 -1.05853 0.00010 0.00000 0.00388 0.00388 -1.05464 D19 -1.02449 -0.00011 0.00000 -0.00340 -0.00339 -1.02788 D20 -3.14126 0.00000 0.00000 0.00009 0.00009 -3.14117 D21 1.05835 -0.00001 0.00000 0.00046 0.00046 1.05881 D22 1.81251 -0.00003 0.00000 0.01140 0.01140 1.82391 D23 -0.30427 0.00007 0.00000 0.01487 0.01487 -0.28940 D24 -2.38781 0.00006 0.00000 0.01524 0.01524 -2.37256 D25 -1.32910 -0.00003 0.00000 0.01139 0.01140 -1.31770 D26 2.83732 0.00007 0.00000 0.01486 0.01486 2.85218 D27 0.75378 0.00006 0.00000 0.01524 0.01524 0.76901 D28 -2.89949 -0.00005 0.00000 0.01128 0.01128 -2.88821 D29 1.26692 0.00006 0.00000 0.01475 0.01474 1.28167 D30 -0.81662 0.00005 0.00000 0.01512 0.01512 -0.80150 D31 0.24214 -0.00005 0.00000 0.01128 0.01128 0.25342 D32 -1.87463 0.00006 0.00000 0.01475 0.01474 -1.85988 D33 2.32502 0.00005 0.00000 0.01512 0.01512 2.34014 D34 3.12560 0.00008 0.00000 0.01280 0.01281 3.13841 D35 -1.04693 0.00005 0.00000 0.01301 0.01301 -1.03391 D36 1.01593 0.00005 0.00000 0.01154 0.01155 1.02748 D37 0.87715 0.00006 0.00000 0.01076 0.01075 0.88790 D38 2.98781 0.00003 0.00000 0.01096 0.01096 2.99877 D39 -1.23252 0.00003 0.00000 0.00950 0.00949 -1.22303 D40 -0.90959 0.00002 0.00000 0.01113 0.01113 -0.89846 D41 1.20107 -0.00001 0.00000 0.01133 0.01133 1.21241 D42 -3.01926 0.00000 0.00000 0.00987 0.00987 -3.00939 D43 1.07781 -0.00017 0.00000 -0.03017 -0.03017 1.04764 D44 -3.09420 -0.00017 0.00000 -0.02973 -0.02973 -3.12392 D45 -0.98494 -0.00013 0.00000 -0.02996 -0.02996 -1.01489 D46 -2.97536 -0.00001 0.00000 -0.02615 -0.02615 -3.00151 D47 -0.86418 -0.00002 0.00000 -0.02571 -0.02571 -0.88989 D48 1.24507 0.00002 0.00000 -0.02594 -0.02594 1.21914 D49 -1.19289 -0.00002 0.00000 -0.02638 -0.02638 -1.21927 D50 0.91829 -0.00002 0.00000 -0.02594 -0.02594 0.89234 D51 3.02755 0.00001 0.00000 -0.02617 -0.02617 3.00137 D52 3.11661 0.00012 0.00000 0.01095 0.01095 3.12756 D53 -1.05472 0.00009 0.00000 0.01227 0.01227 -1.04245 D54 1.00744 0.00006 0.00000 0.01057 0.01057 1.01801 D55 0.88649 0.00002 0.00000 0.00957 0.00957 0.89605 D56 2.99834 -0.00001 0.00000 0.01089 0.01089 3.00923 D57 -1.22268 -0.00004 0.00000 0.00918 0.00918 -1.21350 D58 -0.89533 -0.00001 0.00000 0.00831 0.00831 -0.88703 D59 1.21652 -0.00004 0.00000 0.00963 0.00962 1.22614 D60 -3.00450 -0.00007 0.00000 0.00792 0.00792 -2.99658 D61 3.09385 0.00017 0.00000 0.02988 0.02988 3.12373 D62 -1.07818 0.00017 0.00000 0.03032 0.03032 -1.04786 D63 0.98457 0.00014 0.00000 0.03010 0.03010 1.01467 D64 -0.91864 0.00002 0.00000 0.02603 0.02603 -0.89260 D65 1.19252 0.00002 0.00000 0.02647 0.02647 1.21899 D66 -3.02791 -0.00001 0.00000 0.02625 0.02625 -3.00167 D67 0.86387 0.00002 0.00000 0.02582 0.02582 0.88969 D68 2.97502 0.00001 0.00000 0.02626 0.02626 3.00128 D69 -1.24541 -0.00002 0.00000 0.02604 0.02604 -1.21937 D70 1.05461 -0.00009 0.00000 -0.01215 -0.01215 1.04246 D71 -3.11674 -0.00012 0.00000 -0.01084 -0.01084 -3.12758 D72 -1.00756 -0.00006 0.00000 -0.01042 -0.01042 -1.01798 D73 -1.21649 0.00004 0.00000 -0.00949 -0.00949 -1.22598 D74 0.89534 0.00001 0.00000 -0.00818 -0.00818 0.88717 D75 3.00452 0.00006 0.00000 -0.00776 -0.00776 2.99676 D76 -2.99830 0.00001 0.00000 -0.01074 -0.01074 -3.00904 D77 -0.88646 -0.00002 0.00000 -0.00943 -0.00943 -0.89590 D78 1.22272 0.00004 0.00000 -0.00902 -0.00902 1.21370 D79 -3.12547 -0.00008 0.00000 -0.01310 -0.01311 -3.13857 D80 -1.01582 -0.00005 0.00000 -0.01186 -0.01186 -1.02768 D81 1.04704 -0.00005 0.00000 -0.01333 -0.01333 1.03372 D82 -0.87715 -0.00006 0.00000 -0.01102 -0.01102 -0.88817 D83 1.23250 -0.00003 0.00000 -0.00978 -0.00978 1.22272 D84 -2.98783 -0.00003 0.00000 -0.01124 -0.01124 -2.99907 D85 0.90954 -0.00002 0.00000 -0.01139 -0.01139 0.89815 D86 3.01919 0.00000 0.00000 -0.01015 -0.01015 3.00904 D87 -1.20114 0.00001 0.00000 -0.01161 -0.01161 -1.21275 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.055380 0.001800 NO RMS Displacement 0.016273 0.001200 NO Predicted change in Energy=-5.654337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021294 1.340279 0.000001 2 6 0 -3.071796 1.360158 0.033599 3 8 0 -4.274923 1.373118 0.057760 4 6 0 1.029204 1.320371 -0.033668 5 8 0 2.232331 1.307382 -0.057915 6 6 0 -1.040657 -0.710476 -0.034030 7 8 0 -1.050597 -1.913514 -0.058922 8 6 0 -1.002018 3.391033 0.034086 9 8 0 -0.992200 4.594069 0.059043 10 15 0 -1.020985 1.338111 2.545146 11 6 0 -2.237088 2.537026 3.411117 12 1 0 -2.168126 2.463631 4.505527 13 1 0 -2.002903 3.562681 3.095337 14 1 0 -3.258209 2.292489 3.088632 15 6 0 -1.458546 -0.291052 3.451217 16 1 0 -0.732420 -1.061799 3.159342 17 1 0 -1.442300 -0.162453 4.542400 18 1 0 -2.460375 -0.609930 3.132764 19 6 0 0.601618 1.804032 3.448188 20 1 0 0.477980 1.782413 4.539943 21 1 0 1.385122 1.094282 3.150198 22 1 0 0.899380 2.812799 3.130659 23 15 0 -1.021552 1.342620 -2.545137 24 6 0 -0.583539 2.971838 -3.450921 25 1 0 -0.599575 2.843385 -4.542124 26 1 0 -1.309632 3.742638 -3.159108 27 1 0 0.418258 3.290568 -3.132219 28 6 0 -2.644289 0.877397 -3.448299 29 1 0 -3.427495 1.587461 -3.150271 30 1 0 -2.520594 0.899066 -4.540048 31 1 0 -2.942500 -0.131269 -3.130867 32 6 0 0.194293 0.143574 -3.411289 33 1 0 0.125180 0.217003 -4.505685 34 1 0 1.215487 0.388026 -3.088963 35 1 0 -0.039918 -0.882065 -3.095490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050873 0.000000 3 O 3.254307 1.203439 0.000000 4 C 2.050871 4.101744 5.305177 0.000000 5 O 3.254307 5.305179 6.508614 1.203441 0.000000 6 C 2.051129 2.901314 3.848411 2.899770 3.845097 7 O 3.254458 3.848471 4.605631 3.845026 4.599107 8 C 2.051128 2.899730 3.845055 2.901395 3.848517 9 O 3.254455 3.844938 4.599000 3.848605 4.605821 10 P 2.545146 3.242558 4.095903 3.294522 4.166645 11 C 3.813931 3.672790 4.092976 4.900557 5.789811 12 H 4.782981 4.693870 5.040877 5.668708 6.444061 13 H 3.934937 3.920189 4.379855 4.900235 5.741653 14 H 3.930665 3.199565 3.326429 5.392186 6.404468 15 C 3.842306 4.124219 4.713489 4.574933 5.337749 16 H 3.979305 4.594434 5.300750 4.355843 4.975290 17 H 4.803003 5.030198 5.522112 5.408096 6.068461 18 H 3.960868 3.722889 4.084202 5.092103 5.989825 19 C 3.839129 5.034920 5.954943 3.541198 3.898544 20 H 4.801498 5.752074 6.545806 4.629822 4.944057 21 H 3.971787 5.444998 6.455775 3.211666 3.324930 22 H 3.957060 5.241392 6.187795 3.501023 3.769621 23 P 2.545139 3.294494 4.166585 3.242463 4.095762 24 C 3.842197 4.575021 5.337890 4.123820 4.712964 25 H 4.802923 5.408242 6.068674 5.029777 5.521515 26 H 3.979251 4.356009 4.975522 4.594116 5.300319 27 H 3.960649 5.092088 5.989869 3.722358 4.083533 28 C 3.839159 3.541106 3.898354 5.034926 5.954915 29 H 3.971790 3.211731 3.324988 5.444880 6.455598 30 H 4.801522 4.629759 4.943909 5.752044 6.545726 31 H 3.957122 3.500702 3.769068 5.241596 6.188022 32 C 3.814008 4.900476 5.789644 3.672908 4.093063 33 H 4.783028 5.668558 6.443798 4.693997 5.040999 34 H 3.930861 5.392237 6.404441 3.199811 3.326626 35 H 3.934969 4.900106 5.741437 3.920268 4.379915 6 7 8 9 10 6 C 0.000000 7 O 1.203336 0.000000 8 C 4.102257 5.305584 0.000000 9 O 5.305583 6.508913 1.203335 0.000000 10 P 3.293820 4.165946 3.243497 4.096681 0.000000 11 C 4.883314 5.766822 3.695817 4.125235 1.914735 12 H 5.652763 6.422029 4.713137 5.068805 2.534920 13 H 5.383190 6.391005 3.225289 3.362196 2.493108 14 H 4.866863 5.698342 3.953156 4.428372 2.492265 15 C 3.535180 3.888429 5.044100 5.965628 1.914835 16 H 3.227393 3.344231 5.446799 6.455089 2.494008 17 H 4.626593 4.938806 5.757257 6.551914 2.533421 18 H 3.471929 3.724736 5.266528 6.219719 2.492389 19 C 4.598442 5.371199 4.092227 4.670211 1.914526 20 H 5.426047 6.094750 5.008074 5.490474 2.534466 21 H 4.390999 5.027725 4.547929 5.239790 2.492969 22 H 5.117858 6.026099 3.679462 4.023161 2.491051 23 P 3.243644 4.096891 3.293747 4.165878 5.090285 24 C 5.044158 5.965774 3.534986 3.888250 6.230027 25 H 5.757377 6.552145 4.626400 4.938601 7.257605 26 H 5.446897 6.455254 3.227188 3.343979 6.197063 27 H 5.266457 6.219740 3.471709 3.724602 6.173815 28 C 4.092702 4.670858 4.598089 5.370708 6.226456 29 H 4.548458 5.240506 4.390437 5.026933 6.187992 30 H 5.008496 5.491082 5.425741 6.094315 7.255450 31 H 3.680066 4.023995 5.117519 6.025613 6.169961 32 C 3.695995 4.125497 4.883417 5.766964 6.195397 33 H 4.713288 5.069049 5.652836 6.422148 7.230822 34 H 3.953417 4.428698 4.867115 5.698650 6.135768 35 H 3.225439 3.362455 5.383238 6.391085 6.140720 11 12 13 14 15 11 C 0.000000 12 H 1.099034 0.000000 13 H 1.098421 1.795507 0.000000 14 H 1.098400 1.795874 1.785840 0.000000 15 C 2.933558 3.033702 3.908226 3.169374 0.000000 16 H 3.908831 4.037589 4.796253 4.199506 1.098409 17 H 3.032932 2.724794 4.035455 3.381967 1.098855 18 H 3.167124 3.378856 4.197781 3.010402 1.098525 19 C 2.932049 3.037189 3.162418 3.907190 2.938309 20 H 3.035669 2.732603 3.378021 4.040494 3.038867 21 H 3.907684 4.041980 4.192222 4.795833 3.177454 22 H 3.161034 3.379611 2.997803 4.190231 3.911069 23 P 6.195248 7.230710 6.140576 6.135490 6.230257 24 C 7.071835 8.128607 6.724372 7.097966 7.684503 25 H 8.125844 9.190459 7.798559 8.099398 8.628790 26 H 6.744000 7.817896 6.295323 6.703293 7.745271 27 H 7.101685 8.106070 6.687191 7.294625 7.726061 28 C 7.069071 8.124421 7.102204 6.716461 7.097505 29 H 6.735767 7.808004 6.703624 6.280894 7.140393 30 H 8.123072 9.186649 8.103206 7.789894 8.148904 31 H 7.100349 8.102325 7.300255 6.682547 6.749183 32 C 7.627939 8.581356 7.671646 7.667240 7.072112 33 H 8.581291 9.566009 8.573087 8.569049 8.128874 34 H 7.667431 8.569320 7.660420 7.861527 7.098278 35 H 7.671615 8.573121 7.869906 7.660192 6.724669 16 17 18 19 20 16 H 0.000000 17 H 1.795996 0.000000 18 H 1.786259 1.795491 0.000000 19 C 3.174284 3.040060 3.911842 0.000000 20 H 3.385361 2.733127 4.041954 1.098946 0.000000 21 H 3.022045 3.392923 4.206245 1.098372 1.796614 22 H 4.204296 4.040866 4.796148 1.098680 1.795927 23 P 6.197251 7.257786 6.174239 6.226358 7.255369 24 C 7.745190 8.628698 7.726350 7.096906 8.148341 25 H 8.636011 9.605926 8.619273 8.146668 9.207102 26 H 7.958556 8.636004 7.736712 7.146149 8.143306 27 H 7.736337 8.618864 7.921517 6.748717 7.819218 28 C 7.146793 8.147229 6.749545 7.678288 8.624363 29 H 7.354810 8.135133 6.726097 7.734360 8.627290 30 H 8.143903 9.207627 7.820021 8.624331 9.603019 31 H 6.731795 7.818606 6.300367 7.719464 8.614127 32 C 6.744251 8.126085 7.102088 7.069333 8.123322 33 H 7.818149 9.190692 8.106467 8.124639 9.186858 34 H 6.703555 8.099664 7.295050 6.716863 7.790278 35 H 6.295617 7.798838 6.687586 7.102564 8.103549 21 22 23 24 25 21 H 0.000000 22 H 1.785953 0.000000 23 P 6.187939 6.169771 0.000000 24 C 7.139721 6.748447 1.914850 0.000000 25 H 8.134506 7.817890 2.533439 1.098854 0.000000 26 H 7.354103 6.730937 2.494000 1.098408 1.795987 27 H 6.725122 6.299476 2.492432 1.098524 1.795490 28 C 7.734556 7.719201 1.914526 2.938261 3.040134 29 H 7.943577 7.724855 2.492929 3.177259 3.392894 30 H 8.627433 8.613846 2.534469 3.038875 2.733257 31 H 7.725417 7.914183 2.491078 3.911061 4.040979 32 C 6.736099 7.100634 1.914735 2.933542 3.032819 33 H 7.808304 8.102549 2.534907 3.033796 2.724790 34 H 6.281297 6.683049 2.492255 3.169162 3.381555 35 H 6.704126 7.300633 2.493134 3.908250 4.035461 26 27 28 29 30 26 H 0.000000 27 H 1.786251 0.000000 28 C 3.174043 3.911840 0.000000 29 H 3.021624 4.206033 1.098373 0.000000 30 H 3.385162 4.042043 1.098947 1.796618 0.000000 31 H 4.204070 4.796213 1.098681 1.785953 1.795936 32 C 3.908791 3.167272 2.932135 3.907722 3.035700 33 H 4.037580 3.379216 3.037127 4.041881 2.732491 34 H 4.199353 3.010348 3.907233 4.795798 4.040434 35 H 4.796259 4.197874 3.162740 4.192521 3.378302 31 32 33 34 35 31 H 0.000000 32 C 3.161273 0.000000 33 H 3.379656 1.099031 0.000000 34 H 4.190498 1.098402 1.795862 0.000000 35 H 2.998321 1.098417 1.795510 1.785838 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000001 0.000066 -0.000021 2 6 0 -0.052371 0.665971 1.939028 3 8 0 -0.087559 1.055490 3.077142 4 6 0 0.052442 -0.665810 -1.939075 5 8 0 0.087714 -1.055301 -3.077198 6 6 0 0.051728 1.939452 -0.665782 7 8 0 0.087014 3.076658 -1.057618 8 6 0 -0.051784 -1.939289 0.665821 9 8 0 -0.087137 -3.076452 1.057771 10 15 0 -2.544923 0.015213 -0.030206 11 6 0 -3.432308 -0.704483 1.506281 12 1 0 -4.525366 -0.652640 1.404240 13 1 0 -3.123369 -1.751105 1.631452 14 1 0 -3.116981 -0.134793 2.390874 15 6 0 -3.440690 1.701669 -0.171850 16 1 0 -3.135533 2.184297 -1.110173 17 1 0 -4.532761 1.580687 -0.156752 18 1 0 -3.128571 2.335016 0.669702 19 6 0 -3.437235 -0.960925 -1.414527 20 1 0 -4.529836 -0.893610 -1.317714 21 1 0 -3.125973 -0.554979 -2.386507 22 1 0 -3.125823 -2.012858 -1.354900 23 15 0 2.544913 -0.015260 0.030174 24 6 0 3.440397 -1.701917 0.171406 25 1 0 4.532488 -1.581143 0.156160 26 1 0 3.135302 -2.184607 1.109717 27 1 0 3.128031 -2.335113 -0.670167 28 6 0 3.437337 0.960264 1.414855 29 1 0 3.126038 0.553923 2.386659 30 1 0 4.529933 0.892883 1.318004 31 1 0 3.126017 2.012252 1.355686 32 6 0 3.432479 0.704644 -1.506112 33 1 0 4.525520 0.652820 -1.403917 34 1 0 3.117311 0.135009 -2.390800 35 1 0 3.123520 1.751260 -1.631253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312759 0.2429404 0.2429112 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1232.0220066773 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10149. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574765489 A.U. after 14 cycles Convg = 0.6633D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10149. 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 -0.000001326 0.000000468 0.000000129 2 6 -0.000459555 0.000029021 -0.000156637 3 8 0.000383733 0.000008712 -0.000004128 4 6 0.000464762 -0.000028951 0.000157743 5 8 -0.000388103 -0.000008870 0.000004244 6 6 -0.000047772 -0.000203744 -0.000079310 7 8 -0.000003176 0.000202016 0.000021320 8 6 0.000048323 0.000199636 0.000079036 9 8 0.000003506 -0.000198779 -0.000021330 10 15 -0.000089663 0.000009541 0.000871594 11 6 -0.000249552 0.000160528 -0.000046323 12 1 0.000142390 -0.000121761 -0.000218853 13 1 0.000006608 -0.000064486 -0.000046479 14 1 -0.000039974 0.000096973 0.000104707 15 6 -0.000103996 -0.000097307 0.000007829 16 1 -0.000024043 0.000127626 0.000001677 17 1 0.000098386 0.000044074 -0.000039085 18 1 0.000055389 -0.000021157 -0.000071944 19 6 0.000267348 0.000173020 -0.000164958 20 1 -0.000087874 -0.000131792 -0.000081213 21 1 -0.000040713 0.000006553 0.000128442 22 1 0.000001042 -0.000126747 -0.000028223 23 15 0.000093447 -0.000000661 -0.000874838 24 6 0.000101428 0.000096071 -0.000006754 25 1 -0.000098339 -0.000044940 0.000038212 26 1 0.000023610 -0.000126830 -0.000001345 27 1 -0.000054742 0.000018115 0.000072939 28 6 -0.000266309 -0.000174400 0.000165522 29 1 0.000039678 -0.000007703 -0.000129695 30 1 0.000087548 0.000131237 0.000082316 31 1 0.000000290 0.000127036 0.000027887 32 6 0.000250968 -0.000158225 0.000047394 33 1 -0.000143067 0.000120851 0.000216480 34 1 0.000038609 -0.000097443 -0.000103108 35 1 -0.000008860 0.000062315 0.000046751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874838 RMS 0.000180151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000418605 RMS 0.000106915 Search for a local minimum. Step number 19 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 19 14 Trust test=-2.54D-01 RLast= 1.50D-01 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.74303. Iteration 1 RMS(Cart)= 0.01209129 RMS(Int)= 0.00008544 Iteration 2 RMS(Cart)= 0.00009152 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87559 0.00007 0.00016 0.00000 0.00016 3.87575 R2 3.87558 0.00007 0.00016 0.00000 0.00016 3.87574 R3 3.87607 0.00000 0.00028 0.00000 0.00028 3.87636 R4 3.87607 0.00000 0.00028 0.00000 0.00028 3.87635 R5 4.80963 0.00042 0.00263 0.00000 0.00263 4.81226 R6 4.80962 0.00042 0.00263 0.00000 0.00263 4.81225 R7 2.27417 -0.00038 -0.00136 0.00000 -0.00136 2.27281 R8 2.27417 -0.00039 -0.00136 0.00000 -0.00136 2.27281 R9 2.27398 -0.00020 -0.00108 0.00000 -0.00108 2.27290 R10 2.27397 -0.00020 -0.00107 0.00000 -0.00107 2.27291 R11 3.61832 0.00002 0.00051 0.00000 0.00051 3.61883 R12 3.61851 -0.00010 -0.00047 0.00000 -0.00047 3.61804 R13 3.61793 0.00004 0.00034 0.00000 0.00034 3.61827 R14 2.07687 -0.00020 -0.00076 0.00000 -0.00076 2.07611 R15 2.07571 -0.00005 -0.00023 0.00000 -0.00023 2.07548 R16 2.07567 -0.00002 -0.00030 0.00000 -0.00030 2.07538 R17 2.07569 -0.00009 -0.00027 0.00000 -0.00027 2.07542 R18 2.07654 -0.00003 -0.00007 0.00000 -0.00007 2.07646 R19 2.07591 -0.00003 -0.00026 0.00000 -0.00026 2.07565 R20 2.07671 -0.00007 -0.00049 0.00000 -0.00049 2.07622 R21 2.07562 -0.00007 -0.00032 0.00000 -0.00032 2.07530 R22 2.07620 -0.00010 -0.00063 0.00000 -0.00063 2.07557 R23 3.61854 -0.00010 -0.00048 0.00000 -0.00048 3.61806 R24 3.61793 0.00004 0.00034 0.00000 0.00034 3.61827 R25 3.61832 0.00002 0.00050 0.00000 0.00050 3.61882 R26 2.07653 -0.00003 -0.00007 0.00000 -0.00007 2.07646 R27 2.07569 -0.00009 -0.00026 0.00000 -0.00026 2.07543 R28 2.07591 -0.00003 -0.00026 0.00000 -0.00026 2.07565 R29 2.07562 -0.00007 -0.00032 0.00000 -0.00032 2.07530 R30 2.07671 -0.00007 -0.00049 0.00000 -0.00049 2.07622 R31 2.07621 -0.00010 -0.00064 0.00000 -0.00064 2.07557 R32 2.07687 -0.00019 -0.00075 0.00000 -0.00075 2.07611 R33 2.07568 -0.00002 -0.00030 0.00000 -0.00030 2.07537 R34 2.07571 -0.00005 -0.00022 0.00000 -0.00022 2.07549 A1 1.57132 -0.00001 0.00010 0.00000 0.00010 1.57142 A2 1.57023 0.00001 -0.00010 0.00000 -0.00010 1.57013 A3 1.55454 0.00028 -0.00001 0.00000 -0.00001 1.55453 A4 1.58707 -0.00028 0.00004 0.00000 0.00004 1.58711 A5 1.57026 0.00001 -0.00010 0.00000 -0.00010 1.57016 A6 1.57138 -0.00001 0.00010 0.00000 0.00010 1.57148 A7 1.58708 -0.00028 0.00001 0.00000 0.00001 1.58710 A8 1.55449 0.00028 -0.00004 0.00000 -0.00004 1.55445 A9 1.58654 0.00010 0.00060 0.00000 0.00060 1.58714 A10 1.55512 -0.00010 -0.00060 0.00000 -0.00060 1.55452 A11 1.55503 -0.00010 -0.00060 0.00000 -0.00060 1.55443 A12 1.58650 0.00010 0.00060 0.00000 0.00060 1.58710 A13 2.03942 -0.00004 -0.00180 0.00000 -0.00180 2.03762 A14 2.06449 0.00002 0.00035 0.00000 0.00035 2.06484 A15 2.06187 -0.00009 0.00166 0.00000 0.00166 2.06354 A16 1.74528 0.00005 -0.00106 0.00000 -0.00106 1.74422 A17 1.74424 0.00010 0.00030 0.00000 0.00030 1.74455 A18 1.74927 0.00001 0.00043 0.00000 0.00043 1.74970 A19 1.94840 -0.00036 -0.00283 0.00000 -0.00283 1.94557 A20 1.89573 -0.00005 0.00085 0.00000 0.00085 1.89657 A21 1.89469 0.00028 0.00110 0.00000 0.00110 1.89579 A22 1.91267 0.00015 0.00086 0.00000 0.00086 1.91353 A23 1.91328 0.00003 0.00009 0.00000 0.00009 1.91337 A24 1.89830 -0.00005 -0.00001 0.00000 0.00000 1.89829 A25 1.89675 -0.00013 -0.00012 0.00000 -0.00012 1.89663 A26 1.94651 -0.00007 -0.00110 0.00000 -0.00110 1.94540 A27 1.89462 0.00004 -0.00012 0.00000 -0.00012 1.89450 A28 1.91369 0.00005 0.00036 0.00000 0.00036 1.91405 A29 1.89881 0.00003 0.00025 0.00000 0.00025 1.89906 A30 1.91274 0.00010 0.00076 0.00000 0.00076 1.91350 A31 1.94814 -0.00020 -0.00184 0.00000 -0.00184 1.94630 A32 1.89583 0.00010 0.00071 0.00000 0.00071 1.89654 A33 1.89317 0.00003 0.00084 0.00000 0.00084 1.89401 A34 1.91460 -0.00002 -0.00023 0.00000 -0.00023 1.91437 A35 1.91311 0.00012 0.00025 0.00000 0.00025 1.91337 A36 1.89818 -0.00002 0.00034 0.00000 0.00034 1.89852 A37 2.06439 0.00002 0.00033 0.00000 0.00033 2.06472 A38 2.06191 -0.00009 0.00171 0.00000 0.00171 2.06361 A39 2.03949 -0.00004 -0.00182 0.00000 -0.00182 2.03767 A40 1.74923 0.00001 0.00042 0.00000 0.00042 1.74965 A41 1.74526 0.00005 -0.00105 0.00000 -0.00105 1.74421 A42 1.74431 0.00010 0.00028 0.00000 0.00028 1.74460 A43 1.94651 -0.00007 -0.00111 0.00000 -0.00111 1.94540 A44 1.89672 -0.00013 -0.00011 0.00000 -0.00011 1.89661 A45 1.89466 0.00003 -0.00014 0.00000 -0.00014 1.89452 A46 1.91368 0.00005 0.00036 0.00000 0.00036 1.91404 A47 1.91274 0.00010 0.00076 0.00000 0.00076 1.91351 A48 1.89880 0.00003 0.00025 0.00000 0.00025 1.89905 A49 1.89578 0.00010 0.00074 0.00000 0.00074 1.89652 A50 1.94815 -0.00020 -0.00185 0.00000 -0.00185 1.94630 A51 1.89320 0.00003 0.00082 0.00000 0.00082 1.89402 A52 1.91460 -0.00002 -0.00024 0.00000 -0.00024 1.91436 A53 1.89818 -0.00002 0.00034 0.00000 0.00034 1.89852 A54 1.91313 0.00012 0.00025 0.00000 0.00025 1.91337 A55 1.94839 -0.00035 -0.00283 0.00000 -0.00283 1.94556 A56 1.89468 0.00028 0.00109 0.00000 0.00109 1.89577 A57 1.89576 -0.00005 0.00083 0.00000 0.00083 1.89659 A58 1.91326 0.00003 0.00011 0.00000 0.00011 1.91337 A59 1.91269 0.00015 0.00086 0.00000 0.00086 1.91354 A60 1.89830 -0.00005 0.00000 0.00000 0.00000 1.89830 A61 3.13790 -0.00002 -0.00048 0.00000 -0.00048 3.13742 A62 3.14532 0.00002 0.00049 0.00000 0.00049 3.14581 A63 3.14569 -0.00003 0.00045 0.00000 0.00045 3.14614 A64 3.13747 0.00003 -0.00045 0.00000 -0.00045 3.13701 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14022 0.00000 0.00009 0.00000 0.00009 3.14031 A69 3.14018 0.00000 0.00009 0.00000 0.00009 3.14027 A70 3.14312 0.00002 -0.00009 0.00000 -0.00009 3.14304 A71 3.14317 0.00002 -0.00009 0.00000 -0.00009 3.14307 D1 -0.76884 0.00000 0.01128 0.00000 0.01128 -0.75756 D2 1.31793 0.00005 0.00844 0.00000 0.00844 1.32637 D3 -2.85181 -0.00002 0.01099 0.00000 0.01099 -2.84082 D4 2.37277 0.00000 0.01127 0.00000 0.01127 2.38404 D5 -1.82364 0.00005 0.00843 0.00000 0.00843 -1.81521 D6 0.28980 -0.00002 0.01098 0.00000 0.01098 0.30078 D7 -2.33990 0.00000 0.01118 0.00000 0.01118 -2.32872 D8 -0.25313 0.00005 0.00835 0.00000 0.00835 -0.24479 D9 1.86031 -0.00002 0.01090 0.00000 0.01090 1.87121 D10 0.80165 0.00000 0.01118 0.00000 0.01118 0.81283 D11 2.88842 0.00005 0.00835 0.00000 0.00835 2.89677 D12 -1.28132 -0.00002 0.01090 0.00000 0.01090 -1.27043 D13 1.05505 -0.00005 0.00281 0.00000 0.00281 1.05786 D14 -1.05824 0.00002 0.00022 0.00000 0.00022 -1.05801 D15 -3.14143 0.00000 -0.00006 0.00000 -0.00006 -3.14149 D16 -3.14134 0.00000 -0.00002 0.00000 -0.00002 -3.14136 D17 1.02855 0.00006 -0.00261 0.00000 -0.00261 1.02595 D18 -1.05464 0.00005 -0.00289 0.00000 -0.00289 -1.05753 D19 -1.02788 -0.00007 0.00252 0.00000 0.00252 -1.02536 D20 -3.14117 0.00000 -0.00006 0.00000 -0.00006 -3.14124 D21 1.05881 -0.00002 -0.00034 0.00000 -0.00034 1.05847 D22 1.82391 -0.00005 -0.00847 0.00000 -0.00847 1.81544 D23 -0.28940 0.00002 -0.01105 0.00000 -0.01105 -0.30045 D24 -2.37256 0.00000 -0.01133 0.00000 -0.01133 -2.38389 D25 -1.31770 -0.00005 -0.00847 0.00000 -0.00847 -1.32617 D26 2.85218 0.00002 -0.01104 0.00000 -0.01104 2.84114 D27 0.76901 0.00000 -0.01132 0.00000 -0.01132 0.75769 D28 -2.88821 -0.00005 -0.00838 0.00000 -0.00838 -2.89659 D29 1.28167 0.00002 -0.01096 0.00000 -0.01096 1.27071 D30 -0.80150 0.00000 -0.01123 0.00000 -0.01123 -0.81273 D31 0.25342 -0.00005 -0.00838 0.00000 -0.00838 0.24504 D32 -1.85988 0.00001 -0.01096 0.00000 -0.01096 -1.87084 D33 2.34014 0.00000 -0.01123 0.00000 -0.01123 2.32890 D34 3.13841 0.00007 -0.00952 0.00000 -0.00952 3.12889 D35 -1.03391 0.00001 -0.00967 0.00000 -0.00967 -1.04358 D36 1.02748 0.00008 -0.00858 0.00000 -0.00858 1.01890 D37 0.88790 0.00004 -0.00799 0.00000 -0.00799 0.87991 D38 2.99877 -0.00003 -0.00814 0.00000 -0.00814 2.99062 D39 -1.22303 0.00004 -0.00705 0.00000 -0.00705 -1.23008 D40 -0.89846 0.00000 -0.00827 0.00000 -0.00827 -0.90673 D41 1.21241 -0.00007 -0.00842 0.00000 -0.00842 1.20398 D42 -3.00939 0.00001 -0.00733 0.00000 -0.00733 -3.01672 D43 1.04764 -0.00001 0.02242 0.00000 0.02242 1.07006 D44 -3.12392 -0.00009 0.02209 0.00000 0.02209 -3.10183 D45 -1.01489 0.00001 0.02226 0.00000 0.02226 -0.99263 D46 -3.00151 -0.00002 0.01943 0.00000 0.01943 -2.98208 D47 -0.88989 -0.00009 0.01910 0.00000 0.01910 -0.87079 D48 1.21914 0.00001 0.01927 0.00000 0.01927 1.23841 D49 -1.21927 0.00010 0.01960 0.00000 0.01960 -1.19967 D50 0.89234 0.00002 0.01928 0.00000 0.01928 0.91162 D51 3.00137 0.00012 0.01945 0.00000 0.01945 3.02082 D52 3.12756 0.00003 -0.00814 0.00000 -0.00814 3.11942 D53 -1.04245 -0.00006 -0.00912 0.00000 -0.00912 -1.05157 D54 1.01801 -0.00001 -0.00785 0.00000 -0.00785 1.01016 D55 0.89605 0.00006 -0.00711 0.00000 -0.00711 0.88894 D56 3.00923 -0.00002 -0.00809 0.00000 -0.00809 3.00113 D57 -1.21350 0.00003 -0.00682 0.00000 -0.00682 -1.22033 D58 -0.88703 -0.00001 -0.00617 0.00000 -0.00617 -0.89320 D59 1.22614 -0.00010 -0.00715 0.00000 -0.00715 1.21899 D60 -2.99658 -0.00005 -0.00588 0.00000 -0.00588 -3.00247 D61 3.12373 0.00009 -0.02220 0.00000 -0.02220 3.10153 D62 -1.04786 0.00001 -0.02253 0.00000 -0.02253 -1.07039 D63 1.01467 -0.00001 -0.02237 0.00000 -0.02236 0.99231 D64 -0.89260 -0.00002 -0.01934 0.00000 -0.01934 -0.91195 D65 1.21899 -0.00010 -0.01967 0.00000 -0.01967 1.19932 D66 -3.00167 -0.00012 -0.01950 0.00000 -0.01950 -3.02117 D67 0.88969 0.00009 -0.01919 0.00000 -0.01919 0.87050 D68 3.00128 0.00002 -0.01951 0.00000 -0.01951 2.98177 D69 -1.21937 -0.00001 -0.01935 0.00000 -0.01935 -1.23872 D70 1.04246 0.00006 0.00903 0.00000 0.00903 1.05149 D71 -3.12758 -0.00003 0.00805 0.00000 0.00805 -3.11953 D72 -1.01798 0.00001 0.00775 0.00000 0.00775 -1.01024 D73 -1.22598 0.00010 0.00705 0.00000 0.00705 -1.21893 D74 0.88717 0.00001 0.00608 0.00000 0.00608 0.89324 D75 2.99676 0.00005 0.00577 0.00000 0.00577 3.00253 D76 -3.00904 0.00002 0.00798 0.00000 0.00798 -3.00106 D77 -0.89590 -0.00006 0.00701 0.00000 0.00701 -0.88889 D78 1.21370 -0.00003 0.00670 0.00000 0.00670 1.22040 D79 -3.13857 -0.00008 0.00974 0.00000 0.00974 -3.12884 D80 -1.02768 -0.00008 0.00881 0.00000 0.00882 -1.01887 D81 1.03372 -0.00001 0.00990 0.00000 0.00990 1.04362 D82 -0.88817 -0.00004 0.00819 0.00000 0.00819 -0.87998 D83 1.22272 -0.00004 0.00727 0.00000 0.00727 1.22998 D84 -2.99907 0.00003 0.00835 0.00000 0.00835 -2.99071 D85 0.89815 0.00000 0.00846 0.00000 0.00846 0.90661 D86 3.00904 0.00000 0.00754 0.00000 0.00754 3.01658 D87 -1.21275 0.00007 0.00863 0.00000 0.00863 -1.20412 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.041279 0.001800 NO RMS Displacement 0.012092 0.001200 NO Predicted change in Energy=-2.682093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021336 1.340285 0.000003 2 6 0 -3.071702 1.373725 0.036082 3 8 0 -4.273958 1.394543 0.062262 4 6 0 1.029028 1.306823 -0.036149 5 8 0 2.231281 1.285981 -0.062420 6 6 0 -1.054126 -0.710421 -0.035728 7 8 0 -1.072022 -1.912765 -0.062149 8 6 0 -0.988633 3.390987 0.035790 9 8 0 -0.970855 4.593334 0.062280 10 15 0 -1.018007 1.337482 2.546538 11 6 0 -2.239942 2.531760 3.411302 12 1 0 -2.175388 2.450713 4.505035 13 1 0 -2.004853 3.559294 3.102815 14 1 0 -3.259383 2.288800 3.082902 15 6 0 -1.451391 -0.292182 3.453188 16 1 0 -0.710720 -1.055095 3.178306 17 1 0 -1.455583 -0.156773 4.543621 18 1 0 -2.443309 -0.624910 3.118759 19 6 0 0.602323 1.809884 3.450677 20 1 0 0.474159 1.794400 4.541755 21 1 0 1.387042 1.098604 3.160250 22 1 0 0.900811 2.816599 3.128509 23 15 0 -1.024552 1.343254 -2.546527 24 6 0 -0.590746 2.972993 -3.452855 25 1 0 -0.586198 2.837705 -4.543303 26 1 0 -1.331476 3.735914 -3.178147 27 1 0 0.401072 3.305645 -3.118055 28 6 0 -2.644929 0.871463 -3.450900 29 1 0 -3.429458 1.582935 -3.160426 30 1 0 -2.516656 0.887101 -4.541962 31 1 0 -2.943754 -0.135215 -3.128931 32 6 0 0.197217 0.148895 -3.411401 33 1 0 0.132715 0.230110 -4.505127 34 1 0 1.216676 0.391677 -3.082932 35 1 0 -0.038027 -0.878652 -3.103062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050956 0.000000 3 O 3.253670 1.202721 0.000000 4 C 2.050956 4.101912 5.304624 0.000000 5 O 3.253669 5.304624 6.507339 1.202720 0.000000 6 C 2.051280 2.901627 3.848089 2.899794 3.844507 7 O 3.254038 3.848296 4.605014 3.844585 4.598237 8 C 2.051275 2.899746 3.844457 2.901701 3.848186 9 O 3.254036 3.844493 4.598125 3.848425 4.605193 10 P 2.546539 3.243666 4.095864 3.295689 4.167395 11 C 3.813341 3.664011 4.080018 4.906277 5.797460 12 H 4.781234 4.683463 5.025707 5.674427 6.452672 13 H 3.939384 3.914043 4.368060 4.912347 5.755996 14 H 3.925914 3.186801 3.309581 5.392886 6.406721 15 C 3.843746 4.132465 4.723378 4.569986 5.330307 16 H 3.991985 4.620279 5.329833 4.351794 4.963700 17 H 4.803563 5.027144 5.516556 5.411996 6.073724 18 H 3.951030 3.727240 4.095319 5.073673 5.968517 19 C 3.842387 5.034695 5.952476 3.548676 3.907663 20 H 4.803148 5.749016 6.539905 4.637112 4.954229 21 H 3.980685 5.451286 6.460033 3.223119 3.336682 22 H 3.957487 5.236970 6.180804 3.508692 3.780869 23 P 2.546534 3.295697 4.167379 3.243534 4.095670 24 C 3.843615 4.570064 5.330442 4.132030 4.722806 25 H 4.803462 5.412184 6.074004 5.026628 5.515827 26 H 3.991975 4.351964 4.963917 4.620023 5.329462 27 H 3.950718 5.073564 5.968470 3.726628 4.094583 28 C 3.842470 3.548724 3.907640 5.034682 5.952398 29 H 3.980734 3.223263 3.336824 5.451187 6.459859 30 H 4.803207 4.637172 4.954239 5.748947 6.539748 31 H 3.957653 3.508643 3.780650 5.237153 6.180961 32 C 3.813392 4.906239 5.797359 3.664019 4.079958 33 H 4.781268 5.674392 6.452574 4.683423 5.025583 34 H 3.925945 5.392852 6.406641 3.186784 3.309486 35 H 3.939491 4.912292 5.755849 3.914188 4.368169 6 7 8 9 10 6 C 0.000000 7 O 1.202767 0.000000 8 C 4.102555 5.305312 0.000000 9 O 5.305314 6.508075 1.202770 0.000000 10 P 3.295954 4.168006 3.243702 4.095648 0.000000 11 C 4.878516 5.760443 3.701098 4.132387 1.915004 12 H 5.645222 6.412217 4.718756 5.077381 2.532691 13 H 5.383754 6.389883 3.235378 3.373906 2.493944 14 H 4.856371 5.685863 3.956768 4.435358 2.493282 15 C 3.536281 3.889448 5.045641 5.966359 1.914586 16 H 3.250653 3.371452 5.451632 6.456163 2.493588 17 H 4.630133 4.944062 5.755449 6.548351 2.532314 18 H 3.447888 3.695561 5.267657 6.224167 2.491968 19 C 4.609857 5.385303 4.085643 4.658725 1.914706 20 H 5.437199 6.109802 4.999257 5.476111 2.533026 21 H 4.409779 5.049672 4.545449 5.231657 2.493585 22 H 5.125822 6.036493 3.669446 4.007703 2.491654 23 P 3.243851 4.095857 3.295885 4.167946 5.093072 24 C 5.045693 5.966502 3.536054 3.889237 6.232991 25 H 5.755553 6.548567 4.629921 4.943844 7.259682 26 H 5.451754 6.456340 3.250524 3.371288 6.214721 27 H 5.267554 6.224176 3.447506 3.695247 6.162391 28 C 4.086124 4.659355 4.609590 5.384912 6.231638 29 H 4.545924 5.232279 4.409362 5.049066 6.200386 30 H 4.999721 5.476763 5.436921 6.109395 7.259175 31 H 3.670076 4.008518 5.125627 6.036168 6.171571 32 C 3.701277 4.132662 4.878578 5.760546 6.195688 33 H 4.718974 5.077731 5.645219 6.412238 7.230243 34 H 3.956844 4.435507 4.856509 5.686086 6.130195 35 H 3.235629 3.374268 5.383852 6.390007 6.147324 11 12 13 14 15 11 C 0.000000 12 H 1.098630 0.000000 13 H 1.098298 1.795621 0.000000 14 H 1.098242 1.795473 1.785609 0.000000 15 C 2.932271 3.025562 3.906782 3.172918 0.000000 16 H 3.906192 4.024445 4.793023 4.205522 1.098267 17 H 3.020857 2.705290 4.023279 3.371679 1.098816 18 H 3.176713 3.384229 4.207144 3.026048 1.098386 19 C 2.932767 3.039409 3.158925 3.908630 2.938780 20 H 3.031166 2.729871 3.366140 4.038814 3.040813 21 H 3.907938 4.040737 4.190853 4.797063 3.174397 22 H 3.166297 3.389940 2.999189 4.193788 3.911878 23 P 6.195598 7.230174 6.147104 6.130171 6.233251 24 C 7.073273 8.130922 6.732033 7.092663 7.687361 25 H 8.130450 9.194983 7.810019 8.099767 8.630679 26 H 6.759891 7.835510 6.319423 6.709076 7.759803 27 H 7.085644 8.092005 6.674731 7.272191 7.717332 28 C 7.071804 8.124740 7.112335 6.713938 7.102467 29 H 6.745578 7.815692 6.720393 6.285405 7.153231 30 H 8.126246 9.187465 8.114504 7.788129 8.151559 31 H 7.098081 8.096595 7.305175 6.675503 6.751006 32 C 7.626733 8.578903 7.675607 7.661804 7.073545 33 H 8.578866 9.562502 8.575164 8.562869 8.131234 34 H 7.661804 8.562883 7.659994 7.851859 7.092751 35 H 7.675694 8.575321 7.878876 7.660028 6.732456 16 17 18 19 20 16 H 0.000000 17 H 1.796076 0.000000 18 H 1.786188 1.795825 0.000000 19 C 3.163285 3.049138 3.913344 0.000000 20 H 3.373804 2.744264 4.048406 1.098688 0.000000 21 H 3.006552 3.401501 4.200453 1.098204 1.796119 22 H 4.193987 4.049207 4.798668 1.098346 1.795602 23 P 6.214844 7.259894 6.162954 6.231446 7.259022 24 C 7.759652 8.630586 7.717708 7.101760 8.150883 25 H 8.648275 9.607025 8.610793 8.146945 9.206037 26 H 7.983959 8.648359 7.739766 7.168715 8.162516 27 H 7.739270 8.610272 7.901747 6.739884 7.807809 28 C 7.169321 8.147649 6.740935 7.684858 8.629197 29 H 7.384461 8.140953 6.728688 7.746835 8.637507 30 H 8.163092 9.206702 7.808854 8.629127 9.606356 31 H 6.753803 7.815573 6.286802 7.723296 8.616551 32 C 6.760043 8.130656 7.086193 7.071853 8.126319 33 H 7.835706 9.195228 8.092626 8.124717 9.187473 34 H 6.709032 8.099758 7.272545 6.713925 7.788120 35 H 6.319750 7.810400 6.675389 7.112648 8.114848 21 22 23 24 25 21 H 0.000000 22 H 1.785759 0.000000 23 P 6.200237 6.171207 0.000000 24 C 7.152492 6.750078 1.914593 0.000000 25 H 8.140201 7.814624 2.532322 1.098818 0.000000 26 H 7.383835 6.752936 2.493585 1.098269 1.796072 27 H 6.727576 6.285576 2.491992 1.098386 1.795830 28 C 7.746979 7.722981 1.914706 2.938724 3.049233 29 H 7.961419 7.734589 2.493570 3.174281 3.401606 30 H 8.637572 8.616157 2.533024 3.040761 2.744362 31 H 7.735108 7.915140 2.491667 3.911845 4.049293 32 C 6.745682 7.098036 1.914999 2.932257 3.020702 33 H 7.815729 8.096437 2.532681 3.025571 2.705151 34 H 6.285387 6.675479 2.493257 3.172824 3.371363 35 H 6.720821 7.305394 2.493958 3.906792 4.023194 26 27 28 29 30 26 H 0.000000 27 H 1.786188 0.000000 28 C 3.163010 3.913330 0.000000 29 H 3.006187 4.200296 1.098204 0.000000 30 H 3.373482 4.048457 1.098688 1.796116 0.000000 31 H 4.193745 4.798697 1.098345 1.785760 1.795605 32 C 3.906151 3.176898 2.932824 3.907970 3.031208 33 H 4.024351 3.384509 3.039414 4.040722 2.729865 34 H 4.205481 3.026162 3.908656 4.797047 4.038809 35 H 4.793002 4.207300 3.159087 4.191002 3.366291 31 32 33 34 35 31 H 0.000000 32 C 3.166418 0.000000 33 H 3.389992 1.098632 0.000000 34 H 4.193914 1.098241 1.795470 0.000000 35 H 2.999436 1.098301 1.795631 1.785615 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 0.000068 -0.000022 2 6 0 -0.053671 1.240122 1.632708 3 8 0 -0.090176 1.966300 2.590764 4 6 0 0.053740 -1.239967 -1.632763 5 8 0 0.090336 -1.966124 -2.590831 6 6 0 0.053749 1.633129 -1.240173 7 8 0 0.090746 2.589773 -1.968260 8 6 0 -0.053809 -1.632935 1.240193 9 8 0 -0.090876 -2.589509 1.968375 10 15 0 -2.546292 0.004824 -0.035299 11 6 0 -3.431954 -0.178251 1.652696 12 1 0 -4.524337 -0.152398 1.538595 13 1 0 -3.130676 -1.132151 2.106089 14 1 0 -3.110010 0.641840 2.308392 15 6 0 -3.441987 1.555843 -0.711839 16 1 0 -3.154071 1.697943 -1.762126 17 1 0 -4.533582 1.453907 -0.638166 18 1 0 -3.112981 2.429528 -0.133150 19 6 0 -3.440911 -1.365785 -1.028872 20 1 0 -4.532849 -1.272481 -0.950890 21 1 0 -3.137540 -1.291527 -2.081727 22 1 0 -3.125233 -2.342490 -0.638029 23 15 0 2.546282 -0.004888 0.035267 24 6 0 3.441659 -1.556226 0.711518 25 1 0 4.533270 -1.454604 0.637641 26 1 0 3.153915 -1.698296 1.761859 27 1 0 3.112281 -2.429789 0.132856 28 6 0 3.441129 1.365270 1.029258 29 1 0 3.137712 1.290744 2.082080 30 1 0 4.533052 1.271777 0.951284 31 1 0 3.125647 2.342153 0.638706 32 6 0 3.432054 0.178354 -1.652646 33 1 0 4.524429 0.152336 -1.538483 34 1 0 3.110042 -0.641609 -2.308467 35 1 0 3.130923 1.132359 -2.105923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4313759 0.2427792 0.2427601 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.9107622499 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574695721 A.U. after 14 cycles Convg = 0.8397D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000380 -0.000000656 -0.000000117 2 6 0.001102695 -0.000101175 -0.000044377 3 8 -0.001139557 0.000027454 0.000020535 4 6 -0.001103771 0.000100881 0.000045000 5 8 0.001140789 -0.000027597 -0.000020640 6 6 0.000067906 0.001043311 -0.000095929 7 8 -0.000013469 -0.000995838 -0.000007981 8 6 -0.000067412 -0.001038770 0.000096061 9 8 0.000013496 0.000990768 0.000007901 10 15 -0.000203641 0.000202624 0.000251154 11 6 0.000005262 -0.000065637 -0.000207781 12 1 0.000045681 0.000091746 0.000133720 13 1 0.000051934 0.000033969 -0.000047070 14 1 -0.000040776 -0.000026970 0.000056629 15 6 0.000053423 0.000000266 0.000107163 16 1 0.000013039 -0.000030604 -0.000046934 17 1 0.000100454 -0.000075168 -0.000003929 18 1 -0.000053787 -0.000053420 -0.000049167 19 6 -0.000049021 -0.000034654 -0.000087704 20 1 -0.000013461 -0.000001859 0.000139849 21 1 0.000012774 -0.000102771 0.000002932 22 1 0.000061268 0.000091896 -0.000074732 23 15 0.000201882 -0.000192332 -0.000252899 24 6 -0.000054964 0.000000237 -0.000108053 25 1 -0.000100043 0.000075384 0.000004797 26 1 -0.000011647 0.000029923 0.000047357 27 1 0.000054039 0.000051844 0.000048558 28 6 0.000050566 0.000031863 0.000088960 29 1 -0.000013227 0.000102702 -0.000002454 30 1 0.000013512 0.000000964 -0.000139927 31 1 -0.000061429 -0.000092294 0.000074281 32 6 -0.000007108 0.000062672 0.000206599 33 1 -0.000045778 -0.000092831 -0.000132169 34 1 0.000042024 0.000025862 -0.000055958 35 1 -0.000051276 -0.000031788 0.000046323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140789 RMS 0.000306960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001141270 RMS 0.000165918 Search for a local minimum. Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 19 20 14 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96891. Iteration 1 RMS(Cart)= 0.00405190 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87575 0.00004 0.00005 0.00000 0.00005 3.87580 R2 3.87574 0.00004 0.00005 0.00000 0.00005 3.87580 R3 3.87636 -0.00005 0.00010 0.00000 0.00010 3.87645 R4 3.87635 -0.00005 0.00009 0.00000 0.00009 3.87644 R5 4.81226 0.00017 0.00088 0.00000 0.00088 4.81314 R6 4.81225 0.00017 0.00088 0.00000 0.00088 4.81313 R7 2.27281 0.00114 -0.00045 0.00000 -0.00045 2.27236 R8 2.27281 0.00114 -0.00046 0.00000 -0.00046 2.27236 R9 2.27290 0.00100 -0.00036 0.00000 -0.00036 2.27254 R10 2.27291 0.00099 -0.00036 0.00000 -0.00036 2.27255 R11 3.61883 -0.00004 0.00017 0.00000 0.00017 3.61900 R12 3.61804 0.00011 -0.00016 0.00000 -0.00016 3.61789 R13 3.61827 -0.00002 0.00011 0.00000 0.00011 3.61838 R14 2.07611 0.00013 -0.00026 0.00000 -0.00026 2.07585 R15 2.07548 0.00006 -0.00008 0.00000 -0.00008 2.07540 R16 2.07538 0.00003 -0.00010 0.00000 -0.00010 2.07528 R17 2.07542 0.00004 -0.00009 0.00000 -0.00009 2.07533 R18 2.07646 -0.00001 -0.00002 0.00000 -0.00002 2.07644 R19 2.07565 0.00009 -0.00009 0.00000 -0.00009 2.07556 R20 2.07622 0.00014 -0.00016 0.00000 -0.00016 2.07606 R21 2.07530 0.00007 -0.00011 0.00000 -0.00011 2.07520 R22 2.07557 0.00012 -0.00021 0.00000 -0.00021 2.07536 R23 3.61806 0.00011 -0.00016 0.00000 -0.00016 3.61789 R24 3.61827 -0.00002 0.00011 0.00000 0.00011 3.61839 R25 3.61882 -0.00004 0.00017 0.00000 0.00017 3.61899 R26 2.07646 -0.00001 -0.00002 0.00000 -0.00002 2.07644 R27 2.07543 0.00003 -0.00009 0.00000 -0.00009 2.07534 R28 2.07565 0.00009 -0.00009 0.00000 -0.00009 2.07556 R29 2.07530 0.00007 -0.00011 0.00000 -0.00011 2.07520 R30 2.07622 0.00014 -0.00016 0.00000 -0.00016 2.07605 R31 2.07557 0.00012 -0.00021 0.00000 -0.00021 2.07536 R32 2.07611 0.00013 -0.00025 0.00000 -0.00025 2.07586 R33 2.07537 0.00003 -0.00010 0.00000 -0.00010 2.07527 R34 2.07549 0.00006 -0.00007 0.00000 -0.00007 2.07541 A1 1.57142 0.00000 0.00003 0.00000 0.00003 1.57146 A2 1.57013 0.00001 -0.00003 0.00000 -0.00003 1.57009 A3 1.55453 0.00007 0.00000 0.00000 0.00000 1.55452 A4 1.58711 -0.00007 0.00001 0.00000 0.00001 1.58712 A5 1.57016 0.00000 -0.00003 0.00000 -0.00003 1.57013 A6 1.57148 0.00000 0.00003 0.00000 0.00003 1.57151 A7 1.58710 -0.00007 0.00000 0.00000 0.00000 1.58710 A8 1.55445 0.00007 -0.00001 0.00000 -0.00001 1.55444 A9 1.58714 0.00018 0.00020 0.00000 0.00020 1.58734 A10 1.55452 -0.00019 -0.00020 0.00000 -0.00020 1.55432 A11 1.55443 -0.00018 -0.00020 0.00000 -0.00020 1.55423 A12 1.58710 0.00019 0.00020 0.00000 0.00020 1.58730 A13 2.03762 -0.00006 -0.00060 0.00000 -0.00060 2.03702 A14 2.06484 -0.00002 0.00012 0.00000 0.00012 2.06495 A15 2.06354 -0.00002 0.00056 0.00000 0.00056 2.06409 A16 1.74422 0.00010 -0.00035 0.00000 -0.00035 1.74387 A17 1.74455 0.00003 0.00010 0.00000 0.00010 1.74465 A18 1.74970 -0.00002 0.00014 0.00000 0.00014 1.74984 A19 1.94557 0.00007 -0.00095 0.00000 -0.00095 1.94462 A20 1.89657 -0.00011 0.00028 0.00000 0.00028 1.89685 A21 1.89579 0.00006 0.00037 0.00000 0.00037 1.89616 A22 1.91353 -0.00002 0.00029 0.00000 0.00029 1.91382 A23 1.91337 -0.00003 0.00003 0.00000 0.00003 1.91340 A24 1.89829 0.00003 0.00000 0.00000 0.00000 1.89829 A25 1.89663 -0.00005 -0.00004 0.00000 -0.00004 1.89659 A26 1.94540 0.00009 -0.00037 0.00000 -0.00037 1.94503 A27 1.89450 0.00001 -0.00004 0.00000 -0.00004 1.89446 A28 1.91405 -0.00004 0.00012 0.00000 0.00012 1.91417 A29 1.89906 -0.00002 0.00008 0.00000 0.00008 1.89914 A30 1.91350 0.00001 0.00025 0.00000 0.00025 1.91375 A31 1.94630 0.00001 -0.00062 0.00000 -0.00062 1.94569 A32 1.89654 -0.00007 0.00024 0.00000 0.00024 1.89678 A33 1.89401 0.00002 0.00028 0.00000 0.00028 1.89429 A34 1.91437 0.00001 -0.00008 0.00000 -0.00008 1.91429 A35 1.91337 0.00001 0.00008 0.00000 0.00008 1.91345 A36 1.89852 0.00002 0.00011 0.00000 0.00011 1.89863 A37 2.06472 -0.00002 0.00011 0.00000 0.00011 2.06483 A38 2.06361 -0.00002 0.00057 0.00000 0.00057 2.06419 A39 2.03767 -0.00006 -0.00061 0.00000 -0.00061 2.03706 A40 1.74965 -0.00002 0.00014 0.00000 0.00014 1.74979 A41 1.74421 0.00010 -0.00035 0.00000 -0.00035 1.74386 A42 1.74460 0.00003 0.00010 0.00000 0.00010 1.74469 A43 1.94540 0.00009 -0.00037 0.00000 -0.00037 1.94503 A44 1.89661 -0.00005 -0.00004 0.00000 -0.00004 1.89658 A45 1.89452 0.00000 -0.00005 0.00000 -0.00005 1.89447 A46 1.91404 -0.00004 0.00012 0.00000 0.00012 1.91416 A47 1.91351 0.00001 0.00026 0.00000 0.00026 1.91376 A48 1.89905 -0.00002 0.00008 0.00000 0.00008 1.89914 A49 1.89652 -0.00007 0.00025 0.00000 0.00025 1.89677 A50 1.94630 0.00001 -0.00062 0.00000 -0.00062 1.94568 A51 1.89402 0.00002 0.00027 0.00000 0.00027 1.89430 A52 1.91436 0.00001 -0.00008 0.00000 -0.00008 1.91428 A53 1.89852 0.00002 0.00011 0.00000 0.00011 1.89863 A54 1.91337 0.00001 0.00008 0.00000 0.00008 1.91346 A55 1.94556 0.00007 -0.00095 0.00000 -0.00095 1.94461 A56 1.89577 0.00006 0.00037 0.00000 0.00037 1.89613 A57 1.89659 -0.00011 0.00028 0.00000 0.00028 1.89687 A58 1.91337 -0.00003 0.00004 0.00000 0.00004 1.91340 A59 1.91354 -0.00002 0.00029 0.00000 0.00029 1.91383 A60 1.89830 0.00003 0.00000 0.00000 0.00000 1.89830 A61 3.13742 0.00002 -0.00016 0.00000 -0.00016 3.13725 A62 3.14581 -0.00002 0.00016 0.00000 0.00016 3.14597 A63 3.14614 -0.00003 0.00015 0.00000 0.00015 3.14629 A64 3.13701 0.00003 -0.00015 0.00000 -0.00015 3.13686 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14031 -0.00003 0.00003 0.00000 0.00003 3.14034 A69 3.14027 -0.00003 0.00003 0.00000 0.00003 3.14030 A70 3.14304 -0.00001 -0.00003 0.00000 -0.00003 3.14301 A71 3.14307 -0.00001 -0.00003 0.00000 -0.00003 3.14304 D1 -0.75756 -0.00007 0.00378 0.00000 0.00378 -0.75378 D2 1.32637 0.00002 0.00283 0.00000 0.00283 1.32920 D3 -2.84082 -0.00005 0.00368 0.00000 0.00368 -2.83714 D4 2.38404 -0.00007 0.00378 0.00000 0.00378 2.38782 D5 -1.81521 0.00002 0.00283 0.00000 0.00283 -1.81238 D6 0.30078 -0.00005 0.00368 0.00000 0.00368 0.30446 D7 -2.32872 -0.00006 0.00375 0.00000 0.00375 -2.32497 D8 -0.24479 0.00002 0.00280 0.00000 0.00280 -0.24199 D9 1.87121 -0.00004 0.00365 0.00000 0.00365 1.87486 D10 0.81283 -0.00006 0.00375 0.00000 0.00375 0.81658 D11 2.89677 0.00002 0.00280 0.00000 0.00280 2.89956 D12 -1.27043 -0.00004 0.00365 0.00000 0.00365 -1.26677 D13 1.05786 -0.00008 0.00094 0.00000 0.00094 1.05880 D14 -1.05801 -0.00002 0.00007 0.00000 0.00007 -1.05794 D15 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D16 -3.14136 0.00000 -0.00001 0.00000 -0.00001 -3.14137 D17 1.02595 0.00006 -0.00087 0.00000 -0.00087 1.02507 D18 -1.05753 0.00008 -0.00097 0.00000 -0.00097 -1.05850 D19 -1.02536 -0.00007 0.00085 0.00000 0.00085 -1.02452 D20 -3.14124 0.00000 -0.00002 0.00000 -0.00002 -3.14126 D21 1.05847 0.00002 -0.00012 0.00000 -0.00012 1.05836 D22 1.81544 -0.00002 -0.00284 0.00000 -0.00284 1.81260 D23 -0.30045 0.00005 -0.00370 0.00000 -0.00370 -0.30415 D24 -2.38389 0.00007 -0.00380 0.00000 -0.00380 -2.38768 D25 -1.32617 -0.00002 -0.00284 0.00000 -0.00284 -1.32900 D26 2.84114 0.00005 -0.00370 0.00000 -0.00370 2.83744 D27 0.75769 0.00007 -0.00379 0.00000 -0.00379 0.75390 D28 -2.89659 -0.00002 -0.00281 0.00000 -0.00281 -2.89940 D29 1.27071 0.00004 -0.00367 0.00000 -0.00367 1.26704 D30 -0.81273 0.00006 -0.00376 0.00000 -0.00376 -0.81650 D31 0.24504 -0.00002 -0.00281 0.00000 -0.00281 0.24223 D32 -1.87084 0.00004 -0.00367 0.00000 -0.00367 -1.87451 D33 2.32890 0.00006 -0.00376 0.00000 -0.00376 2.32514 D34 3.12889 0.00009 -0.00319 0.00000 -0.00319 3.12570 D35 -1.04358 0.00003 -0.00324 0.00000 -0.00324 -1.04682 D36 1.01890 0.00004 -0.00287 0.00000 -0.00287 1.01602 D37 0.87991 0.00006 -0.00268 0.00000 -0.00268 0.87723 D38 2.99062 0.00001 -0.00273 0.00000 -0.00273 2.98789 D39 -1.23008 0.00001 -0.00236 0.00000 -0.00236 -1.23245 D40 -0.90673 0.00006 -0.00277 0.00000 -0.00277 -0.90950 D41 1.20398 0.00000 -0.00282 0.00000 -0.00282 1.20116 D42 -3.01672 0.00001 -0.00246 0.00000 -0.00246 -3.01918 D43 1.07006 -0.00005 0.00751 0.00000 0.00751 1.07757 D44 -3.10183 -0.00007 0.00740 0.00000 0.00740 -3.09443 D45 -0.99263 0.00000 0.00746 0.00000 0.00746 -0.98518 D46 -2.98208 -0.00005 0.00651 0.00000 0.00651 -2.97557 D47 -0.87079 -0.00007 0.00640 0.00000 0.00640 -0.86439 D48 1.23841 0.00000 0.00646 0.00000 0.00646 1.24487 D49 -1.19967 0.00000 0.00657 0.00000 0.00657 -1.19310 D50 0.91162 -0.00002 0.00646 0.00000 0.00646 0.91808 D51 3.02082 0.00005 0.00652 0.00000 0.00652 3.02734 D52 3.11942 0.00000 -0.00273 0.00000 -0.00273 3.11670 D53 -1.05157 -0.00004 -0.00306 0.00000 -0.00306 -1.05463 D54 1.01016 -0.00004 -0.00263 0.00000 -0.00263 1.00752 D55 0.88894 0.00005 -0.00238 0.00000 -0.00238 0.88656 D56 3.00113 0.00002 -0.00271 0.00000 -0.00271 2.99842 D57 -1.22033 0.00002 -0.00229 0.00000 -0.00229 -1.22261 D58 -0.89320 -0.00005 -0.00207 0.00000 -0.00207 -0.89527 D59 1.21899 -0.00009 -0.00240 0.00000 -0.00240 1.21660 D60 -3.00247 -0.00009 -0.00197 0.00000 -0.00197 -3.00444 D61 3.10153 0.00007 -0.00744 0.00000 -0.00744 3.09409 D62 -1.07039 0.00005 -0.00755 0.00000 -0.00755 -1.07794 D63 0.99231 0.00000 -0.00749 0.00000 -0.00749 0.98481 D64 -0.91195 0.00002 -0.00648 0.00000 -0.00648 -0.91843 D65 1.19932 0.00000 -0.00659 0.00000 -0.00659 1.19273 D66 -3.02117 -0.00005 -0.00654 0.00000 -0.00654 -3.02771 D67 0.87050 0.00007 -0.00643 0.00000 -0.00643 0.86407 D68 2.98177 0.00005 -0.00654 0.00000 -0.00654 2.97523 D69 -1.23872 0.00000 -0.00648 0.00000 -0.00648 -1.24521 D70 1.05149 0.00004 0.00302 0.00000 0.00302 1.05451 D71 -3.11953 0.00000 0.00270 0.00000 0.00270 -3.11683 D72 -1.01024 0.00004 0.00260 0.00000 0.00260 -1.00764 D73 -1.21893 0.00009 0.00236 0.00000 0.00236 -1.21657 D74 0.89324 0.00005 0.00204 0.00000 0.00204 0.89528 D75 3.00253 0.00009 0.00193 0.00000 0.00193 3.00446 D76 -3.00106 -0.00002 0.00267 0.00000 0.00267 -2.99838 D77 -0.88889 -0.00005 0.00235 0.00000 0.00235 -0.88654 D78 1.22040 -0.00002 0.00225 0.00000 0.00225 1.22265 D79 -3.12884 -0.00009 0.00326 0.00000 0.00326 -3.12557 D80 -1.01887 -0.00004 0.00295 0.00000 0.00295 -1.01592 D81 1.04362 -0.00003 0.00332 0.00000 0.00332 1.04694 D82 -0.87998 -0.00006 0.00274 0.00000 0.00274 -0.87724 D83 1.22998 -0.00001 0.00243 0.00000 0.00243 1.23242 D84 -2.99071 -0.00001 0.00280 0.00000 0.00280 -2.98792 D85 0.90661 -0.00005 0.00284 0.00000 0.00284 0.90945 D86 3.01658 -0.00001 0.00253 0.00000 0.00253 3.01910 D87 -1.20412 0.00000 0.00289 0.00000 0.00289 -1.20123 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.013665 0.001800 NO RMS Displacement 0.004052 0.001200 NO Predicted change in Energy=-9.704801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021350 1.340287 0.000004 2 6 0 -3.071650 1.378272 0.036916 3 8 0 -4.273601 1.401720 0.063773 4 6 0 1.028948 1.302283 -0.036982 5 8 0 2.230896 1.278812 -0.063932 6 6 0 -1.058641 -0.710383 -0.036287 7 8 0 -1.079202 -1.912482 -0.063215 8 6 0 -0.984146 3.390952 0.036351 9 8 0 -0.963702 4.593056 0.063348 10 15 0 -1.017008 1.337274 2.547004 11 6 0 -2.240893 2.529991 3.411364 12 1 0 -2.177809 2.446375 4.504854 13 1 0 -2.005514 3.558149 3.105330 14 1 0 -3.259765 2.287565 3.080989 15 6 0 -1.448992 -0.292556 3.453846 16 1 0 -0.703536 -1.052780 3.184699 17 1 0 -1.460053 -0.154934 4.543941 18 1 0 -2.437487 -0.629913 3.114113 19 6 0 0.602555 1.811844 3.451510 20 1 0 0.472869 1.798409 4.542348 21 1 0 1.387677 1.100063 3.163622 22 1 0 0.901291 2.817867 3.127797 23 15 0 -1.025558 1.343463 -2.546991 24 6 0 -0.593162 2.973375 -3.453501 25 1 0 -0.581696 2.835866 -4.543608 26 1 0 -1.338707 3.733592 -3.184565 27 1 0 0.395209 3.310680 -3.113356 28 6 0 -2.645139 0.869476 -3.451771 29 1 0 -3.430107 1.581407 -3.163833 30 1 0 -2.515326 0.883099 -4.542590 31 1 0 -2.944175 -0.136532 -3.128291 32 6 0 0.198191 0.150682 -3.411438 33 1 0 0.135228 0.234512 -4.504922 34 1 0 1.217064 0.392898 -3.080918 35 1 0 -0.037385 -0.877497 -3.105609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050984 0.000000 3 O 3.253456 1.202480 0.000000 4 C 2.050984 4.101968 5.304439 0.000000 5 O 3.253455 5.304437 6.506912 1.202479 0.000000 6 C 2.051330 2.901731 3.847982 2.899802 3.844309 7 O 3.253898 3.848238 4.604807 3.844437 4.597946 8 C 2.051324 2.899751 3.844257 2.901804 3.848076 9 O 3.253896 3.844344 4.597832 3.848364 4.604983 10 P 2.547005 3.244037 4.095850 3.296080 4.167647 11 C 3.813143 3.661081 4.075691 4.908179 5.800002 12 H 4.780638 4.679985 5.020642 5.676311 6.455515 13 H 3.940880 3.911991 4.364112 4.916403 5.760796 14 H 3.924322 3.182543 3.303963 5.393106 6.407454 15 C 3.844227 4.135226 4.726688 4.568324 5.327808 16 H 3.996256 4.628878 5.339486 4.350524 4.959921 17 H 4.803697 5.026056 5.514628 5.413267 6.075461 18 H 3.947760 3.728822 4.099198 5.067441 5.961292 19 C 3.843479 5.034602 5.951627 3.551203 3.910748 20 H 4.803692 5.747961 6.537888 4.639573 4.957667 21 H 3.983666 5.453374 6.461434 3.226987 3.340670 22 H 3.957636 5.235479 6.178449 3.511285 3.784663 23 P 2.547001 3.296101 4.167646 3.243892 4.095639 24 C 3.844088 4.568399 5.327941 4.134778 4.726100 25 H 4.803588 5.413469 6.075763 5.025507 5.513854 26 H 3.996260 4.350696 4.960134 4.628642 5.339134 27 H 3.947416 5.067300 5.961213 3.728184 4.098441 28 C 3.843579 3.551298 3.910783 5.034583 5.951531 29 H 3.983731 3.227158 3.340840 5.453281 6.461261 30 H 4.803764 4.639673 4.957730 5.747878 6.537705 31 H 3.957838 3.511326 3.784556 5.235655 6.178580 32 C 3.813185 4.908155 5.799924 3.661051 4.075581 33 H 4.780666 5.676315 6.455473 4.679889 5.020436 34 H 3.924299 5.393043 6.407356 3.182438 3.303771 35 H 3.941013 4.916373 5.760673 3.912158 4.364237 6 7 8 9 10 6 C 0.000000 7 O 1.202576 0.000000 8 C 4.102655 5.305220 0.000000 9 O 5.305224 6.507794 1.202581 0.000000 10 P 3.296669 4.168696 3.243771 4.095302 0.000000 11 C 4.876889 5.758280 3.702888 4.134811 1.915095 12 H 5.642661 6.408886 4.720654 5.080282 2.531944 13 H 5.383929 6.389486 3.238793 3.377878 2.494225 14 H 4.852840 5.681661 3.957995 4.437719 2.493623 15 C 3.536663 3.889810 5.046145 5.966589 1.914502 16 H 3.258540 3.380703 5.453219 6.456468 2.493448 17 H 4.631214 4.945696 5.754838 6.547173 2.531942 18 H 3.439871 3.685829 5.268033 6.225641 2.491827 19 C 4.613668 5.390009 4.083444 4.654884 1.914766 20 H 5.440907 6.114806 4.996309 5.471310 2.532544 21 H 4.416062 5.057015 4.544617 5.228927 2.493791 22 H 5.128481 6.039960 3.666107 4.002542 2.491856 23 P 3.243920 4.095510 3.296602 4.168639 5.094006 24 C 5.046196 5.966731 3.536425 3.889587 6.233981 25 H 5.754937 6.547384 4.630994 4.945471 7.260306 26 H 5.453348 6.456649 3.258437 3.380569 6.220667 27 H 5.267920 6.225646 3.439435 3.685454 6.158600 28 C 4.083927 4.655509 4.613430 5.389651 6.233373 29 H 4.545074 5.229517 4.415694 5.056469 6.204539 30 H 4.996787 5.471977 5.440638 6.114408 7.260412 31 H 3.666747 4.003351 5.128334 6.039688 6.172119 32 C 3.703067 4.135091 4.876938 5.758370 6.195784 33 H 4.720895 5.080668 5.642630 6.408872 7.230034 34 H 3.958009 4.437808 4.852939 5.681855 6.128329 35 H 3.239078 3.378275 5.384044 6.389625 6.149545 11 12 13 14 15 11 C 0.000000 12 H 1.098495 0.000000 13 H 1.098257 1.795659 0.000000 14 H 1.098189 1.795339 1.785531 0.000000 15 C 2.931839 3.022835 3.906290 3.174106 0.000000 16 H 3.905265 4.019997 4.791880 4.207490 1.098220 17 H 3.016830 2.698797 4.019218 3.368233 1.098803 18 H 3.179937 3.386021 4.210289 3.031323 1.098339 19 C 2.933009 3.040161 3.157759 3.909106 2.938937 20 H 3.029661 2.728985 3.362155 4.038243 3.041467 21 H 3.908016 4.040315 4.190385 4.797469 3.173375 22 H 3.168060 3.393397 2.999673 4.194973 3.912144 23 P 6.195715 7.229980 6.149299 6.128390 6.234252 24 C 7.073752 8.131681 6.734609 7.090886 7.688315 25 H 8.131916 9.196408 7.813782 8.099824 8.631251 26 H 6.765269 7.841439 6.327573 6.711081 7.764697 27 H 7.080288 8.087308 6.670589 7.264675 7.714436 28 C 7.072718 8.124831 7.115733 6.713098 7.104127 29 H 6.748871 7.818259 6.726023 6.286929 7.157529 30 H 8.127297 9.187709 8.118281 7.787533 8.152436 31 H 7.097326 8.094666 7.306831 6.673155 6.751625 32 C 7.626327 8.578068 7.676940 7.659983 7.074023 33 H 8.578039 9.561304 8.575854 8.560786 8.132007 34 H 7.659918 8.560716 7.659862 7.848621 7.090898 35 H 7.677067 8.576053 7.881894 7.659984 6.735076 16 17 18 19 20 16 H 0.000000 17 H 1.796103 0.000000 18 H 1.786164 1.795937 0.000000 19 C 3.159610 3.052207 3.913805 0.000000 20 H 3.369930 2.748043 4.050528 1.098602 0.000000 21 H 3.001392 3.404389 4.198470 1.098148 1.795953 22 H 4.190540 4.052031 4.799460 1.098233 1.795493 23 P 6.220768 7.260530 6.159209 6.233150 7.260234 24 C 7.764522 8.631158 7.714841 7.103384 8.151722 25 H 8.652349 9.607285 8.607919 8.146961 9.205597 26 H 7.992516 8.652465 7.740854 7.176287 8.168961 27 H 7.740318 8.607361 7.895176 6.736985 7.804025 28 C 7.176881 8.147714 6.738109 7.687058 8.630807 29 H 7.394389 8.142835 6.729624 7.751015 8.640923 30 H 8.169529 9.206311 7.805150 8.630724 9.607456 31 H 6.761199 7.814480 6.282337 7.724587 8.617360 32 C 6.765387 8.132111 7.080886 7.072696 8.127311 33 H 7.841614 9.196657 8.088003 8.124727 9.187648 34 H 6.710934 8.099725 7.265004 6.712946 7.787392 35 H 6.327911 7.814198 6.671337 7.116031 8.118626 21 22 23 24 25 21 H 0.000000 22 H 1.785695 0.000000 23 P 6.204358 6.171697 0.000000 24 C 7.156768 6.750633 1.914507 0.000000 25 H 8.142041 7.813452 2.531947 1.098805 0.000000 26 H 7.393789 6.760329 2.493446 1.098223 1.796100 27 H 6.728467 6.281001 2.491845 1.098339 1.795943 28 C 7.751142 7.724255 1.914767 2.938879 3.052310 29 H 7.967397 7.737858 2.493785 3.173285 3.404539 30 H 8.640961 8.616928 2.532540 3.041396 2.748131 31 H 7.738364 7.915473 2.491864 3.912103 4.052108 32 C 6.748898 7.097170 1.915087 2.931827 3.016661 33 H 7.818208 8.094380 2.531934 3.022815 2.698615 34 H 6.286769 6.672955 2.493593 3.174051 3.367951 35 H 6.726426 7.306996 2.494235 3.906294 4.019102 26 27 28 29 30 26 H 0.000000 27 H 1.786166 0.000000 28 C 3.159323 3.913786 0.000000 29 H 3.001047 4.198330 1.098147 0.000000 30 H 3.369566 4.050565 1.098601 1.795948 0.000000 31 H 4.190292 4.799477 1.098232 1.785694 1.795495 32 C 3.905223 3.180135 2.933056 3.908046 3.029705 33 H 4.019874 3.386275 3.040189 4.040329 2.729015 34 H 4.207486 3.031493 3.909127 4.797460 4.038257 35 H 4.791848 4.210466 3.157867 4.190484 3.362262 31 32 33 34 35 31 H 0.000000 32 C 3.168143 0.000000 33 H 3.393451 1.098498 0.000000 34 H 4.195051 1.098187 1.795339 0.000000 35 H 2.999829 1.098262 1.795671 1.785540 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000003 0.000070 -0.000024 2 6 0 -0.054107 1.405571 1.492684 3 8 0 -0.091053 2.228680 2.368518 4 6 0 0.054176 -1.405416 -1.492743 5 8 0 0.091215 -2.228505 -2.368589 6 6 0 0.054420 1.493080 -1.405697 7 8 0 0.091987 2.367368 -2.230559 8 6 0 -0.054482 -1.492875 1.405707 9 8 0 -0.092119 -2.367085 2.230656 10 15 0 -2.546751 0.000947 -0.036217 11 6 0 -3.431832 0.003505 1.662080 12 1 0 -4.523971 0.019995 1.545231 13 1 0 -3.133132 -0.896685 2.215798 14 1 0 -3.107677 0.888638 2.225535 15 6 0 -3.442420 1.469345 -0.876992 16 1 0 -3.160329 1.492110 -1.938120 17 1 0 -4.533762 1.379375 -0.786184 18 1 0 -3.107804 2.401155 -0.401480 19 6 0 -3.442145 -1.469591 -0.874143 20 1 0 -4.533847 -1.368610 -0.804032 21 1 0 -3.141423 -1.509211 -1.929569 22 1 0 -3.125047 -2.398230 -0.380995 23 15 0 2.546741 -0.001017 0.036187 24 6 0 3.442080 -1.469761 0.876721 25 1 0 4.533437 -1.380155 0.785703 26 1 0 3.160199 -1.492457 1.937910 27 1 0 3.107051 -2.401447 0.401257 28 6 0 3.442402 1.469117 0.874537 29 1 0 3.141631 1.508521 1.929957 30 1 0 4.534085 1.367913 0.804466 31 1 0 3.125535 2.397954 0.381617 32 6 0 3.431909 -0.003434 -1.662056 33 1 0 4.524040 -0.020161 -1.545145 34 1 0 3.107610 -0.888417 -2.225660 35 1 0 3.133412 0.896909 -2.215646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314096 0.2427272 0.2427076 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.8739974887 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 7 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574778088 A.U. after 12 cycles Convg = 0.5239D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10147. 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 -0.000000065 -0.000001088 -0.000000158 2 6 0.001648709 -0.000114371 -0.000110665 3 8 -0.001648025 0.000032367 0.000001259 4 6 -0.001652525 0.000114127 0.000111490 5 8 0.001651419 -0.000032521 -0.000001371 6 6 0.000063712 0.001495252 -0.000083419 7 8 -0.000019666 -0.001394626 0.000014556 8 6 -0.000063034 -0.001487720 0.000083429 9 8 0.000019590 0.001386755 -0.000014689 10 15 -0.000341129 0.000352379 -0.000164888 11 6 0.000091799 -0.000065656 -0.000172201 12 1 -0.000017184 0.000122240 0.000265518 13 1 0.000039276 0.000078981 -0.000028389 14 1 -0.000086355 -0.000056964 0.000060913 15 6 0.000133203 0.000026596 0.000060816 16 1 -0.000008290 -0.000095061 -0.000075733 17 1 0.000108680 -0.000098004 0.000016261 18 1 -0.000082385 -0.000023122 0.000024281 19 6 -0.000119923 -0.000137419 -0.000043041 20 1 0.000031930 -0.000069416 0.000176960 21 1 0.000054412 -0.000064403 -0.000051206 22 1 0.000058256 0.000169728 -0.000080423 23 15 0.000338384 -0.000341273 0.000163853 24 6 -0.000134846 -0.000025733 -0.000062098 25 1 -0.000108365 0.000098427 -0.000014867 26 1 0.000010265 0.000093696 0.000076230 27 1 0.000082686 0.000022039 -0.000025373 28 6 0.000121507 0.000133861 0.000044545 29 1 -0.000054621 0.000064859 0.000052248 30 1 -0.000031520 0.000068674 -0.000177754 31 1 -0.000059125 -0.000170540 0.000079958 32 6 -0.000094652 0.000060962 0.000170097 33 1 0.000017156 -0.000123299 -0.000262797 34 1 0.000088753 0.000055322 -0.000060798 35 1 -0.000038027 -0.000075046 0.000027453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652525 RMS 0.000441706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001651356 RMS 0.000235493 Search for a local minimum. Step number 21 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 19 20 14 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01060172 RMS(Int)= 0.00003125 Iteration 2 RMS(Cart)= 0.00007007 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87580 0.00000 0.00000 -0.00013 -0.00013 3.87567 R2 3.87580 0.00000 0.00000 -0.00014 -0.00014 3.87566 R3 3.87645 -0.00010 0.00000 -0.00303 -0.00303 3.87342 R4 3.87644 -0.00010 0.00000 -0.00304 -0.00304 3.87340 R5 4.81314 -0.00001 0.00000 -0.00035 -0.00035 4.81279 R6 4.81313 -0.00001 0.00000 -0.00034 -0.00034 4.81279 R7 2.27236 0.00165 0.00000 0.04990 0.04990 2.32225 R8 2.27236 0.00165 0.00000 0.05000 0.05000 2.32236 R9 2.27254 0.00139 0.00000 0.04221 0.04221 2.31475 R10 2.27255 0.00139 0.00000 0.04197 0.04197 2.31452 R11 3.61900 0.00009 0.00000 0.00279 0.00279 3.62179 R12 3.61789 0.00014 0.00000 0.00422 0.00422 3.62210 R13 3.61838 -0.00001 0.00000 -0.00020 -0.00020 3.61818 R14 2.07585 0.00025 0.00000 0.00766 0.00766 2.08352 R15 2.07540 0.00009 0.00000 0.00285 0.00285 2.07825 R16 2.07528 0.00007 0.00000 0.00220 0.00220 2.07747 R17 2.07533 0.00007 0.00000 0.00224 0.00224 2.07757 R18 2.07644 0.00000 0.00000 0.00009 0.00009 2.07653 R19 2.07556 0.00008 0.00000 0.00237 0.00237 2.07793 R20 2.07606 0.00017 0.00000 0.00525 0.00525 2.08131 R21 2.07520 0.00010 0.00000 0.00290 0.00290 2.07810 R22 2.07536 0.00019 0.00000 0.00580 0.00580 2.08116 R23 3.61789 0.00014 0.00000 0.00420 0.00420 3.62209 R24 3.61839 -0.00001 0.00000 -0.00021 -0.00021 3.61817 R25 3.61899 0.00009 0.00000 0.00287 0.00287 3.62186 R26 2.07644 0.00000 0.00000 0.00005 0.00005 2.07649 R27 2.07534 0.00007 0.00000 0.00217 0.00217 2.07751 R28 2.07556 0.00008 0.00000 0.00236 0.00236 2.07792 R29 2.07520 0.00010 0.00000 0.00292 0.00292 2.07812 R30 2.07605 0.00017 0.00000 0.00528 0.00528 2.08133 R31 2.07536 0.00019 0.00000 0.00583 0.00583 2.08118 R32 2.07586 0.00025 0.00000 0.00758 0.00758 2.08344 R33 2.07527 0.00007 0.00000 0.00225 0.00225 2.07753 R34 2.07541 0.00009 0.00000 0.00272 0.00272 2.07813 A1 1.57146 -0.00002 0.00000 -0.00049 -0.00050 1.57096 A2 1.57009 0.00002 0.00000 0.00050 0.00051 1.57061 A3 1.55452 0.00026 0.00000 0.00780 0.00780 1.56232 A4 1.58712 -0.00026 0.00000 -0.00787 -0.00787 1.57925 A5 1.57013 0.00002 0.00000 0.00048 0.00049 1.57062 A6 1.57151 -0.00002 0.00000 -0.00049 -0.00051 1.57100 A7 1.58710 -0.00026 0.00000 -0.00782 -0.00782 1.57928 A8 1.55444 0.00026 0.00000 0.00789 0.00789 1.56232 A9 1.58734 0.00008 0.00000 0.00250 0.00250 1.58984 A10 1.55432 -0.00008 0.00000 -0.00253 -0.00253 1.55179 A11 1.55423 -0.00008 0.00000 -0.00250 -0.00250 1.55173 A12 1.58730 0.00008 0.00000 0.00253 0.00253 1.58982 A13 2.03702 0.00014 0.00000 0.00412 0.00412 2.04114 A14 2.06495 -0.00007 0.00000 -0.00201 -0.00201 2.06294 A15 2.06409 -0.00010 0.00000 -0.00294 -0.00295 2.06115 A16 1.74387 0.00002 0.00000 0.00075 0.00075 1.74461 A17 1.74465 -0.00002 0.00000 -0.00062 -0.00062 1.74404 A18 1.74984 0.00003 0.00000 0.00100 0.00100 1.75084 A19 1.94462 0.00018 0.00000 0.00538 0.00538 1.95000 A20 1.89685 -0.00007 0.00000 -0.00219 -0.00219 1.89466 A21 1.89616 0.00003 0.00000 0.00082 0.00082 1.89698 A22 1.91382 -0.00008 0.00000 -0.00236 -0.00236 1.91146 A23 1.91340 -0.00008 0.00000 -0.00250 -0.00250 1.91090 A24 1.89829 0.00003 0.00000 0.00081 0.00081 1.89910 A25 1.89659 0.00001 0.00000 0.00019 0.00019 1.89678 A26 1.94503 0.00010 0.00000 0.00307 0.00307 1.94811 A27 1.89446 0.00002 0.00000 0.00050 0.00050 1.89495 A28 1.91417 -0.00006 0.00000 -0.00178 -0.00178 1.91239 A29 1.89914 -0.00004 0.00000 -0.00117 -0.00117 1.89797 A30 1.91375 -0.00003 0.00000 -0.00087 -0.00088 1.91288 A31 1.94569 0.00006 0.00000 0.00188 0.00188 1.94757 A32 1.89678 -0.00007 0.00000 -0.00201 -0.00201 1.89477 A33 1.89429 0.00000 0.00000 -0.00006 -0.00006 1.89423 A34 1.91429 -0.00002 0.00000 -0.00058 -0.00058 1.91370 A35 1.91345 0.00002 0.00000 0.00049 0.00049 1.91394 A36 1.89863 0.00001 0.00000 0.00024 0.00024 1.89887 A37 2.06483 -0.00006 0.00000 -0.00196 -0.00197 2.06286 A38 2.06419 -0.00010 0.00000 -0.00300 -0.00300 2.06119 A39 2.03706 0.00014 0.00000 0.00410 0.00411 2.04117 A40 1.74979 0.00003 0.00000 0.00105 0.00104 1.75083 A41 1.74386 0.00002 0.00000 0.00073 0.00073 1.74459 A42 1.74469 -0.00002 0.00000 -0.00061 -0.00061 1.74408 A43 1.94503 0.00010 0.00000 0.00309 0.00309 1.94812 A44 1.89658 0.00001 0.00000 0.00019 0.00019 1.89676 A45 1.89447 0.00002 0.00000 0.00048 0.00048 1.89495 A46 1.91416 -0.00006 0.00000 -0.00177 -0.00177 1.91239 A47 1.91376 -0.00003 0.00000 -0.00089 -0.00089 1.91287 A48 1.89914 -0.00004 0.00000 -0.00116 -0.00116 1.89798 A49 1.89677 -0.00007 0.00000 -0.00204 -0.00204 1.89473 A50 1.94568 0.00006 0.00000 0.00188 0.00188 1.94756 A51 1.89430 0.00000 0.00000 -0.00002 -0.00002 1.89428 A52 1.91428 -0.00002 0.00000 -0.00056 -0.00056 1.91372 A53 1.89863 0.00001 0.00000 0.00023 0.00023 1.89886 A54 1.91346 0.00002 0.00000 0.00047 0.00047 1.91392 A55 1.94461 0.00018 0.00000 0.00539 0.00539 1.95000 A56 1.89613 0.00003 0.00000 0.00091 0.00091 1.89704 A57 1.89687 -0.00007 0.00000 -0.00221 -0.00221 1.89466 A58 1.91340 -0.00008 0.00000 -0.00252 -0.00253 1.91087 A59 1.91383 -0.00008 0.00000 -0.00237 -0.00237 1.91146 A60 1.89830 0.00003 0.00000 0.00076 0.00076 1.89907 A61 3.13725 0.00008 0.00000 0.00255 0.00255 3.13980 A62 3.14597 -0.00008 0.00000 -0.00256 -0.00256 3.14341 A63 3.14629 -0.00011 0.00000 -0.00318 -0.00318 3.14311 A64 3.13686 0.00011 0.00000 0.00318 0.00318 3.14005 A65 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00003 0.00003 3.14155 A68 3.14034 -0.00001 0.00000 -0.00044 -0.00044 3.13990 A69 3.14030 -0.00001 0.00000 -0.00043 -0.00043 3.13987 A70 3.14301 -0.00001 0.00000 -0.00020 -0.00020 3.14280 A71 3.14304 -0.00001 0.00000 -0.00021 -0.00021 3.14283 D1 -0.75378 -0.00007 0.00000 -0.00202 -0.00202 -0.75581 D2 1.32920 0.00003 0.00000 0.00099 0.00100 1.33020 D3 -2.83714 -0.00007 0.00000 -0.00225 -0.00225 -2.83938 D4 2.38782 -0.00007 0.00000 -0.00202 -0.00201 2.38580 D5 -1.81238 0.00003 0.00000 0.00100 0.00100 -1.81138 D6 0.30446 -0.00007 0.00000 -0.00225 -0.00224 0.30222 D7 -2.32497 -0.00005 0.00000 -0.00162 -0.00163 -2.32660 D8 -0.24199 0.00005 0.00000 0.00140 0.00139 -0.24060 D9 1.87486 -0.00006 0.00000 -0.00185 -0.00185 1.87301 D10 0.81658 -0.00005 0.00000 -0.00161 -0.00162 0.81496 D11 2.89956 0.00005 0.00000 0.00141 0.00140 2.90096 D12 -1.26677 -0.00006 0.00000 -0.00184 -0.00184 -1.26862 D13 1.05880 -0.00010 0.00000 -0.00300 -0.00300 1.05581 D14 -1.05794 0.00001 0.00000 0.00021 0.00021 -1.05773 D15 -3.14151 0.00000 0.00000 0.00006 0.00006 -3.14145 D16 -3.14137 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D17 1.02507 0.00011 0.00000 0.00320 0.00319 1.02827 D18 -1.05850 0.00010 0.00000 0.00304 0.00304 -1.05546 D19 -1.02452 -0.00011 0.00000 -0.00324 -0.00324 -1.02776 D20 -3.14126 0.00000 0.00000 -0.00004 -0.00004 -3.14130 D21 1.05836 -0.00001 0.00000 -0.00019 -0.00019 1.05817 D22 1.81260 -0.00003 0.00000 -0.00097 -0.00097 1.81162 D23 -0.30415 0.00007 0.00000 0.00222 0.00221 -0.30193 D24 -2.38768 0.00007 0.00000 0.00205 0.00204 -2.38564 D25 -1.32900 -0.00003 0.00000 -0.00098 -0.00098 -1.32999 D26 2.83744 0.00007 0.00000 0.00221 0.00221 2.83964 D27 0.75390 0.00007 0.00000 0.00204 0.00204 0.75594 D28 -2.89940 -0.00005 0.00000 -0.00137 -0.00137 -2.90077 D29 1.26704 0.00006 0.00000 0.00182 0.00182 1.26886 D30 -0.81650 0.00005 0.00000 0.00165 0.00165 -0.81485 D31 0.24223 -0.00005 0.00000 -0.00138 -0.00138 0.24086 D32 -1.87451 0.00006 0.00000 0.00181 0.00181 -1.87270 D33 2.32514 0.00005 0.00000 0.00164 0.00164 2.32678 D34 3.12570 0.00008 0.00000 0.00238 0.00239 3.12809 D35 -1.04682 0.00005 0.00000 0.00138 0.00138 -1.04544 D36 1.01602 0.00005 0.00000 0.00158 0.00158 1.01760 D37 0.87723 0.00006 0.00000 0.00178 0.00178 0.87901 D38 2.98789 0.00003 0.00000 0.00078 0.00078 2.98867 D39 -1.23245 0.00003 0.00000 0.00097 0.00097 -1.23148 D40 -0.90950 0.00002 0.00000 0.00071 0.00071 -0.90878 D41 1.20116 -0.00001 0.00000 -0.00029 -0.00029 1.20087 D42 -3.01918 0.00000 0.00000 -0.00010 -0.00010 -3.01928 D43 1.07757 -0.00017 0.00000 -0.00506 -0.00506 1.07251 D44 -3.09443 -0.00017 0.00000 -0.00521 -0.00521 -3.09964 D45 -0.98518 -0.00013 0.00000 -0.00405 -0.00405 -0.98922 D46 -2.97557 -0.00001 0.00000 -0.00036 -0.00036 -2.97593 D47 -0.86439 -0.00002 0.00000 -0.00051 -0.00051 -0.86490 D48 1.24487 0.00002 0.00000 0.00065 0.00065 1.24552 D49 -1.19310 -0.00002 0.00000 -0.00062 -0.00062 -1.19372 D50 0.91808 -0.00003 0.00000 -0.00077 -0.00077 0.91731 D51 3.02734 0.00001 0.00000 0.00039 0.00040 3.02773 D52 3.11670 0.00012 0.00000 0.00358 0.00358 3.12028 D53 -1.05463 0.00009 0.00000 0.00270 0.00271 -1.05192 D54 1.00752 0.00006 0.00000 0.00183 0.00183 1.00935 D55 0.88656 0.00002 0.00000 0.00060 0.00060 0.88716 D56 2.99842 -0.00001 0.00000 -0.00028 -0.00028 2.99814 D57 -1.22261 -0.00004 0.00000 -0.00115 -0.00116 -1.22377 D58 -0.89527 -0.00001 0.00000 -0.00026 -0.00026 -0.89553 D59 1.21660 -0.00004 0.00000 -0.00114 -0.00114 1.21546 D60 -3.00444 -0.00007 0.00000 -0.00201 -0.00201 -3.00645 D61 3.09409 0.00017 0.00000 0.00521 0.00521 3.09930 D62 -1.07794 0.00017 0.00000 0.00508 0.00508 -1.07286 D63 0.98481 0.00013 0.00000 0.00407 0.00407 0.98888 D64 -0.91843 0.00003 0.00000 0.00077 0.00077 -0.91766 D65 1.19273 0.00002 0.00000 0.00064 0.00063 1.19336 D66 -3.02771 -0.00001 0.00000 -0.00038 -0.00038 -3.02808 D67 0.86407 0.00002 0.00000 0.00052 0.00052 0.86459 D68 2.97523 0.00001 0.00000 0.00039 0.00039 2.97562 D69 -1.24521 -0.00002 0.00000 -0.00062 -0.00062 -1.24583 D70 1.05451 -0.00009 0.00000 -0.00267 -0.00267 1.05184 D71 -3.11683 -0.00012 0.00000 -0.00354 -0.00354 -3.12037 D72 -1.00764 -0.00006 0.00000 -0.00179 -0.00179 -1.00944 D73 -1.21657 0.00004 0.00000 0.00111 0.00111 -1.21546 D74 0.89528 0.00001 0.00000 0.00024 0.00024 0.89552 D75 3.00446 0.00007 0.00000 0.00199 0.00199 3.00646 D76 -2.99838 0.00001 0.00000 0.00026 0.00026 -2.99812 D77 -0.88654 -0.00002 0.00000 -0.00061 -0.00061 -0.88714 D78 1.22265 0.00004 0.00000 0.00114 0.00114 1.22379 D79 -3.12557 -0.00008 0.00000 -0.00244 -0.00244 -3.12802 D80 -1.01592 -0.00005 0.00000 -0.00160 -0.00160 -1.01752 D81 1.04694 -0.00005 0.00000 -0.00142 -0.00142 1.04552 D82 -0.87724 -0.00006 0.00000 -0.00180 -0.00180 -0.87904 D83 1.23242 -0.00003 0.00000 -0.00096 -0.00096 1.23146 D84 -2.98792 -0.00003 0.00000 -0.00078 -0.00078 -2.98869 D85 0.90945 -0.00002 0.00000 -0.00069 -0.00069 0.90875 D86 3.01910 0.00000 0.00000 0.00015 0.00015 3.01925 D87 -1.20123 0.00001 0.00000 0.00033 0.00033 -1.20090 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.057337 0.001800 NO RMS Displacement 0.010633 0.001200 NO Predicted change in Energy=-3.883149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021267 1.340351 0.000000 2 6 0 -3.071772 1.376514 0.019575 3 8 0 -4.300357 1.399809 0.033502 4 6 0 1.029230 1.304156 -0.019604 5 8 0 2.257866 1.280828 -0.033591 6 6 0 -1.057454 -0.708674 -0.039517 7 8 0 -1.077937 -1.933150 -0.064993 8 6 0 -0.985145 3.389365 0.039563 9 8 0 -0.964753 4.613720 0.065099 10 15 0 -1.018552 1.339700 2.546817 11 6 0 -2.240043 2.533006 3.417000 12 1 0 -2.176758 2.452755 4.514803 13 1 0 -2.003015 3.561962 3.109516 14 1 0 -3.261498 2.291703 3.089930 15 6 0 -1.448985 -0.293777 3.452548 16 1 0 -0.704053 -1.054742 3.179238 17 1 0 -1.457197 -0.161792 4.543414 18 1 0 -2.439353 -0.631286 3.114370 19 6 0 0.603527 1.813663 3.446891 20 1 0 0.478864 1.799319 4.541102 21 1 0 1.387429 1.099933 3.154678 22 1 0 0.902667 2.822291 3.121234 23 15 0 -1.024023 1.341099 -2.546820 24 6 0 -0.593219 2.974578 -3.452363 25 1 0 -0.584689 2.842649 -4.543212 26 1 0 -1.338170 3.735547 -3.179246 27 1 0 0.397065 3.312009 -3.113885 28 6 0 -2.646211 0.867626 -3.446950 29 1 0 -3.429923 1.581537 -3.154626 30 1 0 -2.521536 0.882080 -4.541171 31 1 0 -2.945637 -0.140978 -3.121442 32 6 0 0.197284 0.147643 -3.417135 33 1 0 0.134031 0.228015 -4.514889 34 1 0 1.218830 0.388677 -3.090054 35 1 0 -0.039923 -0.881244 -3.109782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050917 0.000000 3 O 3.279800 1.228884 0.000000 4 C 2.050910 4.101827 5.330710 0.000000 5 O 3.279846 5.330763 6.559645 1.228938 0.000000 6 C 2.049725 2.899823 3.868779 2.899333 3.866459 7 O 3.274637 3.864765 4.637058 3.862947 4.632303 8 C 2.049714 2.899307 3.866393 2.899880 3.868902 9 O 3.274504 3.862785 4.632113 3.864759 4.637153 10 P 2.546819 3.256381 4.134078 3.283473 4.170958 11 C 3.818865 3.683985 4.120326 4.899843 5.805662 12 H 4.791248 4.708123 5.069559 5.670846 6.459659 13 H 3.945691 3.932704 4.406194 4.907504 5.765224 14 H 3.933367 3.209462 3.349097 5.390250 6.421965 15 C 3.843619 4.148326 4.763237 4.555302 5.326658 16 H 3.993075 4.636870 5.371580 4.336042 4.954808 17 H 4.805110 5.043645 5.555309 5.399301 6.068923 18 H 3.949383 3.742856 4.132848 5.059525 5.969062 19 C 3.839927 5.044345 5.989204 3.529505 3.890309 20 H 4.804441 5.764545 6.581718 4.620403 4.935737 21 H 3.976383 5.458008 6.494812 3.200950 3.309901 22 H 3.954715 5.244685 6.215223 3.490790 3.763721 23 P 2.546821 3.283431 4.170836 3.256383 4.134096 24 C 3.843531 4.555369 5.326727 4.148070 4.762928 25 H 4.805026 5.399460 6.069126 5.043285 5.554826 26 H 3.993118 4.336228 4.954995 4.636764 5.371430 27 H 3.949098 5.059401 5.968946 3.742416 4.132370 28 C 3.839970 3.529429 3.890111 5.044415 5.989301 29 H 3.976362 3.200915 3.309810 5.457962 6.494785 30 H 4.804482 4.620349 4.935573 5.764603 6.581791 31 H 3.954862 3.490656 3.763371 5.244938 6.215530 32 C 3.818930 4.899778 5.805479 3.684138 4.120495 33 H 4.791265 5.670766 6.459470 4.708189 5.069628 34 H 3.933465 5.390258 6.421870 3.209628 3.349253 35 H 3.945790 4.907388 5.764957 3.932971 4.406511 6 7 8 9 10 6 C 0.000000 7 O 1.224913 0.000000 8 C 4.099440 5.324351 0.000000 9 O 5.324229 6.549141 1.224791 0.000000 10 P 3.299465 4.187676 3.238605 4.108652 0.000000 11 C 4.884108 5.781118 3.703403 4.146199 1.916569 12 H 5.655909 6.435690 4.724929 5.092994 2.540335 13 H 5.389696 6.413232 3.238898 3.384178 2.494844 14 H 4.863487 5.707089 3.961235 4.451562 2.496415 15 C 3.538354 3.898502 5.042732 5.982710 1.916734 16 H 3.256538 3.381778 5.448546 6.472811 2.496441 17 H 4.632724 4.951663 5.754843 6.565312 2.536393 18 H 3.444218 3.695491 5.266383 6.243604 2.495110 19 C 4.612600 5.403634 4.076346 4.662224 1.914658 20 H 5.443562 6.129524 4.993537 5.480828 2.535878 21 H 4.410374 5.063982 4.535918 5.236885 2.493137 22 H 5.128366 6.057149 3.658155 4.004551 2.493815 23 P 3.238712 4.108903 3.299437 4.187563 5.093640 24 C 5.042755 5.982894 3.538249 3.898380 6.232487 25 H 5.754883 6.565516 4.632612 4.951533 7.260551 26 H 5.448651 6.473053 3.256563 3.381775 6.215306 27 H 5.266237 6.243642 3.443940 3.695259 6.159344 28 C 4.076699 4.662775 4.612383 5.403240 6.228753 29 H 4.536251 5.237432 4.409992 5.063381 6.195131 30 H 4.993888 5.481393 5.443354 6.129146 7.260024 31 H 3.658657 4.005255 5.128236 6.056822 6.167270 32 C 3.703505 4.146413 4.884226 5.781188 6.202256 33 H 4.725038 5.093238 5.655946 6.435684 7.240993 34 H 3.961240 4.451630 4.863758 5.707365 6.138781 35 H 3.239086 3.384482 5.389798 6.413253 6.155275 11 12 13 14 15 11 C 0.000000 12 H 1.102550 0.000000 13 H 1.099763 1.798710 0.000000 14 H 1.099352 1.798016 1.788218 0.000000 15 C 2.935599 3.033394 3.910415 3.178270 0.000000 16 H 3.909953 4.031765 4.796469 4.212742 1.099404 17 H 3.023838 2.711908 4.027447 3.374575 1.098852 18 H 3.184973 3.397275 4.215892 3.036508 1.099593 19 C 2.933297 3.046122 3.156648 3.910800 2.941792 20 H 3.032219 2.734959 3.363936 4.042109 3.046736 21 H 3.909100 4.047654 4.190315 4.799691 3.174334 22 H 3.169824 3.400214 2.998372 4.197949 3.917897 23 P 6.202136 7.240932 6.155063 6.138639 6.232642 24 C 7.077794 8.139757 6.737270 7.098424 7.687150 25 H 8.136403 9.205126 7.816221 8.107632 8.632286 26 H 6.765348 7.845201 6.326190 6.714644 7.760697 27 H 7.086158 8.096898 6.674847 7.274161 7.715415 28 C 7.074763 8.131577 7.117612 6.718435 7.098259 29 H 6.745916 7.819820 6.722918 6.287064 7.148123 30 H 8.132483 9.197639 8.123032 7.795401 8.150616 31 H 7.099245 8.101288 7.309250 6.678236 6.743935 32 C 7.637795 8.594490 7.687396 7.674767 7.077965 33 H 8.594421 9.582513 8.591491 8.580308 8.139917 34 H 7.674874 8.580460 7.673636 7.866832 7.098494 35 H 7.687425 8.591619 7.891481 7.673497 6.737562 16 17 18 19 20 16 H 0.000000 17 H 1.795985 0.000000 18 H 1.787397 1.796446 0.000000 19 C 3.163724 3.058001 3.917584 0.000000 20 H 3.376334 2.755775 4.057017 1.101383 0.000000 21 H 3.002919 3.407702 4.200358 1.099683 1.799112 22 H 4.197177 4.061565 4.805865 1.101303 1.800585 23 P 6.215318 7.260698 6.159752 6.228708 7.259977 24 C 7.760530 8.632249 7.715728 7.097861 8.150219 25 H 8.651020 9.610136 8.610840 8.143244 9.205674 26 H 7.986193 8.651179 7.738956 7.167252 8.164212 27 H 7.738498 8.610447 7.898481 6.732862 7.803444 28 C 7.167555 8.143671 6.733532 7.679897 8.628042 29 H 7.382287 8.135764 6.721468 7.739678 8.634250 30 H 8.164510 9.206094 7.804123 8.628035 9.608923 31 H 6.749684 7.808066 6.275514 7.717524 8.614321 32 C 6.765372 8.136546 7.086546 7.074991 8.132702 33 H 7.845218 9.205260 8.097302 8.131706 9.197764 34 H 6.714533 8.107648 7.274442 6.718693 7.795639 35 H 6.326368 7.816500 6.675313 7.118041 8.123458 21 22 23 24 25 21 H 0.000000 22 H 1.789590 0.000000 23 P 6.195187 6.167082 0.000000 24 C 7.147745 6.743370 1.916729 0.000000 25 H 8.135344 7.807456 2.536385 1.098831 0.000000 26 H 7.382001 6.749180 2.496403 1.099372 1.795941 27 H 6.720787 6.274724 2.495102 1.099586 1.796418 28 C 7.739878 7.717272 1.914655 2.941776 3.058165 29 H 7.952745 7.726398 2.493109 3.174287 3.407922 30 H 8.634441 8.614060 2.535879 3.046713 2.755942 31 H 7.726902 7.909577 2.493862 3.917916 4.061716 32 C 6.746260 7.099406 1.916605 2.935592 3.023672 33 H 7.820071 8.101323 2.540342 3.033390 2.711765 34 H 6.287367 6.678513 2.496518 3.178313 3.374364 35 H 6.723530 7.309597 2.494833 3.910353 4.027267 26 27 28 29 30 26 H 0.000000 27 H 1.787371 0.000000 28 C 3.163480 3.917584 0.000000 29 H 3.002631 4.200242 1.099694 0.000000 30 H 3.376014 4.057084 1.101395 1.799142 0.000000 31 H 4.196991 4.805916 1.101315 1.789606 1.800594 32 C 3.909893 3.185135 2.933381 3.909168 3.032299 33 H 4.031637 3.397501 3.046201 4.047728 2.735056 34 H 4.212807 3.036731 3.910921 4.799790 4.042218 35 H 4.796356 4.215963 3.156734 4.190394 3.364014 31 32 33 34 35 31 H 0.000000 32 C 3.169967 0.000000 33 H 3.400325 1.102509 0.000000 34 H 4.198131 1.099380 1.797987 0.000000 35 H 2.998551 1.099700 1.798623 1.788169 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000001 0.000004 0.000033 2 6 0 -0.030392 -1.968755 -0.573838 3 8 0 -0.050817 -3.147927 -0.919225 4 6 0 0.030423 1.968746 0.573932 5 8 0 0.050908 3.147960 0.919363 6 6 0 0.060437 -0.573893 1.966848 7 8 0 0.098420 -0.915749 3.142477 8 6 0 -0.060482 0.573835 -1.966789 9 8 0 -0.098523 0.915573 -3.142324 10 15 0 -2.546627 0.008071 0.030097 11 6 0 -3.435267 -0.854653 -1.432525 12 1 0 -4.531849 -0.812281 -1.326081 13 1 0 -3.137195 -0.356032 -2.366339 14 1 0 -3.110937 -1.904331 -1.472021 15 6 0 -3.437665 -0.834815 1.503006 16 1 0 -3.152740 -0.316848 2.429945 17 1 0 -4.529861 -0.805620 1.385818 18 1 0 -3.101079 -1.879827 1.564372 19 6 0 -3.443260 1.699680 0.009540 20 1 0 -4.537886 1.578048 0.002937 21 1 0 -3.139721 2.267627 0.900945 22 1 0 -3.126490 2.252841 -0.888535 23 15 0 2.546631 -0.008077 -0.030136 24 6 0 3.437484 0.835169 -1.502946 25 1 0 4.529663 0.806294 -1.385729 26 1 0 3.152751 0.317184 -2.429897 27 1 0 3.100597 1.880079 -1.564256 28 6 0 3.443315 -1.699662 -0.010082 29 1 0 3.139663 -2.267378 -0.901609 30 1 0 4.537949 -1.577990 -0.003581 31 1 0 3.126691 -2.253093 0.887893 32 6 0 3.435403 0.854430 1.432581 33 1 0 4.531935 0.812120 1.326029 34 1 0 3.111066 1.904125 1.472362 35 1 0 3.137460 0.355654 2.366280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4276287 0.2422066 0.2420684 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1228.1174775564 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10139. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.570573329 A.U. after 15 cycles Convg = 0.5435D-08 -V/T = 2.0927 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10139. 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 -0.000004066 -0.000012548 0.000001399 2 6 -0.048431057 0.000959767 0.000908229 3 8 0.049095944 -0.000935062 -0.000562840 4 6 0.048521425 -0.000960923 -0.000913774 5 8 -0.049187538 0.000937424 0.000567202 6 6 -0.000693112 -0.042147706 -0.000453359 7 8 0.000703904 0.042097859 0.000768743 8 6 0.000687950 0.041939783 0.000450352 9 8 -0.000697158 -0.041879724 -0.000766407 10 15 -0.001116292 -0.000270699 0.002851887 11 6 -0.000342176 0.000629435 0.001695566 12 1 0.000328910 -0.000163557 -0.002879721 13 1 -0.000350681 -0.000937538 0.000175060 14 1 0.000771064 0.000174877 0.000020942 15 6 -0.000019299 -0.000723988 -0.000824601 16 1 -0.000494088 0.000644162 -0.000050458 17 1 0.000108579 0.000365315 -0.000006713 18 1 0.000783283 0.000382123 0.000053134 19 6 0.001189517 0.000970028 0.000728874 20 1 0.000068508 0.000035729 -0.002017352 21 1 -0.000624035 0.000768941 0.000323151 22 1 -0.000592249 -0.001976348 0.000611034 23 15 0.001137374 0.000263988 -0.002853267 24 6 0.000029506 0.000710195 0.000831250 25 1 -0.000110176 -0.000368197 -0.000010105 26 1 0.000478612 -0.000625382 0.000056774 27 1 -0.000779367 -0.000381196 -0.000051490 28 6 -0.001195054 -0.000974814 -0.000735765 29 1 0.000628546 -0.000774598 -0.000328160 30 1 -0.000071166 -0.000033913 0.002026479 31 1 0.000597547 0.001984852 -0.000610940 32 6 0.000367551 -0.000585822 -0.001669741 33 1 -0.000333614 0.000167748 0.002847934 34 1 -0.000795115 -0.000172028 -0.000022531 35 1 0.000338020 0.000891818 -0.000160786 ------------------------------------------------------------------- Cartesian Forces: Max 0.049187538 RMS 0.012602789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049199734 RMS 0.006620320 Search for a local minimum. Step number 22 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 19 20 22 14 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96491. Iteration 1 RMS(Cart)= 0.01030753 RMS(Int)= 0.00003107 Iteration 2 RMS(Cart)= 0.00006083 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87567 -0.00066 0.00012 0.00000 0.00012 3.87580 R2 3.87566 -0.00066 0.00014 0.00000 0.00014 3.87580 R3 3.87342 0.00004 0.00293 0.00000 0.00293 3.87635 R4 3.87340 0.00005 0.00294 0.00000 0.00294 3.87634 R5 4.81279 0.00068 0.00037 0.00000 0.00037 4.81316 R6 4.81279 0.00068 0.00035 0.00000 0.00035 4.81315 R7 2.32225 -0.04911 -0.04816 0.00000 -0.04816 2.27409 R8 2.32236 -0.04920 -0.04826 0.00000 -0.04826 2.27410 R9 2.31475 -0.04211 -0.04074 0.00000 -0.04074 2.27401 R10 2.31452 -0.04189 -0.04051 0.00000 -0.04051 2.27401 R11 3.62179 -0.00090 -0.00268 0.00000 -0.00268 3.61911 R12 3.62210 -0.00104 -0.00407 0.00000 -0.00407 3.61803 R13 3.61818 -0.00018 0.00020 0.00000 0.00020 3.61838 R14 2.08352 -0.00283 -0.00740 0.00000 -0.00740 2.07612 R15 2.07825 -0.00100 -0.00275 0.00000 -0.00275 2.07550 R16 2.07747 -0.00076 -0.00212 0.00000 -0.00212 2.07535 R17 2.07757 -0.00077 -0.00216 0.00000 -0.00216 2.07541 R18 2.07653 0.00003 -0.00009 0.00000 -0.00009 2.07644 R19 2.07793 -0.00084 -0.00229 0.00000 -0.00229 2.07564 R20 2.08131 -0.00201 -0.00508 0.00000 -0.00508 2.07624 R21 2.07810 -0.00103 -0.00280 0.00000 -0.00280 2.07530 R22 2.08116 -0.00216 -0.00560 0.00000 -0.00560 2.07556 R23 3.62209 -0.00104 -0.00406 0.00000 -0.00406 3.61804 R24 3.61817 -0.00018 0.00021 0.00000 0.00021 3.61838 R25 3.62186 -0.00092 -0.00276 0.00000 -0.00276 3.61910 R26 2.07649 0.00005 -0.00005 0.00000 -0.00005 2.07644 R27 2.07751 -0.00074 -0.00210 0.00000 -0.00210 2.07541 R28 2.07792 -0.00083 -0.00228 0.00000 -0.00228 2.07564 R29 2.07812 -0.00103 -0.00282 0.00000 -0.00282 2.07530 R30 2.08133 -0.00202 -0.00510 0.00000 -0.00510 2.07623 R31 2.08118 -0.00217 -0.00563 0.00000 -0.00563 2.07556 R32 2.08344 -0.00280 -0.00732 0.00000 -0.00732 2.07612 R33 2.07753 -0.00079 -0.00218 0.00000 -0.00218 2.07535 R34 2.07813 -0.00095 -0.00263 0.00000 -0.00263 2.07551 A1 1.57096 0.00002 0.00048 0.00000 0.00048 1.57144 A2 1.57061 -0.00002 -0.00049 0.00000 -0.00049 1.57011 A3 1.56232 -0.00068 -0.00752 0.00000 -0.00752 1.55480 A4 1.57925 0.00068 0.00759 0.00000 0.00759 1.58684 A5 1.57062 -0.00002 -0.00048 0.00000 -0.00048 1.57014 A6 1.57100 0.00002 0.00049 0.00000 0.00049 1.57149 A7 1.57928 0.00068 0.00755 0.00000 0.00755 1.58683 A8 1.56232 -0.00068 -0.00761 0.00000 -0.00761 1.55471 A9 1.58984 -0.00048 -0.00241 0.00000 -0.00241 1.58743 A10 1.55179 0.00048 0.00243 0.00000 0.00243 1.55423 A11 1.55173 0.00048 0.00240 0.00000 0.00240 1.55413 A12 1.58982 -0.00048 -0.00243 0.00000 -0.00243 1.58739 A13 2.04114 -0.00022 -0.00400 0.00000 -0.00400 2.03714 A14 2.06294 -0.00018 0.00195 0.00000 0.00195 2.06489 A15 2.06115 -0.00002 0.00286 0.00000 0.00286 2.06401 A16 1.74461 0.00028 -0.00073 0.00000 -0.00073 1.74388 A17 1.74404 0.00018 0.00060 0.00000 0.00060 1.74463 A18 1.75084 0.00007 -0.00096 0.00000 -0.00096 1.74988 A19 1.95000 -0.00088 -0.00522 0.00000 -0.00522 1.94478 A20 1.89466 0.00022 0.00212 0.00000 0.00212 1.89679 A21 1.89698 -0.00006 -0.00078 0.00000 -0.00078 1.89620 A22 1.91146 0.00032 0.00228 0.00000 0.00228 1.91375 A23 1.91090 0.00047 0.00242 0.00000 0.00242 1.91332 A24 1.89910 -0.00006 -0.00078 0.00000 -0.00078 1.89832 A25 1.89678 -0.00021 -0.00019 0.00000 -0.00019 1.89659 A26 1.94811 -0.00043 -0.00298 0.00000 -0.00298 1.94513 A27 1.89495 -0.00020 -0.00048 0.00000 -0.00048 1.89447 A28 1.91239 0.00035 0.00172 0.00000 0.00172 1.91411 A29 1.89797 0.00015 0.00113 0.00000 0.00113 1.89910 A30 1.91288 0.00035 0.00085 0.00000 0.00085 1.91373 A31 1.94757 -0.00026 -0.00184 0.00000 -0.00184 1.94573 A32 1.89477 0.00028 0.00195 0.00000 0.00195 1.89672 A33 1.89423 -0.00003 0.00006 0.00000 0.00006 1.89429 A34 1.91370 0.00002 0.00056 0.00000 0.00056 1.91426 A35 1.91394 0.00008 -0.00047 0.00000 -0.00047 1.91347 A36 1.89887 -0.00009 -0.00022 0.00000 -0.00022 1.89864 A37 2.06286 -0.00018 0.00190 0.00000 0.00190 2.06477 A38 2.06119 -0.00002 0.00291 0.00000 0.00291 2.06410 A39 2.04117 -0.00022 -0.00398 0.00000 -0.00398 2.03719 A40 1.75083 0.00007 -0.00100 0.00000 -0.00100 1.74983 A41 1.74459 0.00029 -0.00072 0.00000 -0.00072 1.74387 A42 1.74408 0.00017 0.00059 0.00000 0.00059 1.74468 A43 1.94812 -0.00043 -0.00299 0.00000 -0.00299 1.94513 A44 1.89676 -0.00021 -0.00018 0.00000 -0.00018 1.89658 A45 1.89495 -0.00021 -0.00047 0.00000 -0.00047 1.89449 A46 1.91239 0.00035 0.00171 0.00000 0.00171 1.91410 A47 1.91287 0.00035 0.00087 0.00000 0.00087 1.91374 A48 1.89798 0.00015 0.00112 0.00000 0.00112 1.89910 A49 1.89473 0.00028 0.00198 0.00000 0.00198 1.89671 A50 1.94756 -0.00026 -0.00183 0.00000 -0.00183 1.94573 A51 1.89428 -0.00004 0.00002 0.00000 0.00002 1.89430 A52 1.91372 0.00002 0.00054 0.00000 0.00054 1.91426 A53 1.89886 -0.00009 -0.00022 0.00000 -0.00022 1.89864 A54 1.91392 0.00009 -0.00045 0.00000 -0.00045 1.91347 A55 1.95000 -0.00089 -0.00523 0.00000 -0.00523 1.94477 A56 1.89704 -0.00007 -0.00087 0.00000 -0.00087 1.89618 A57 1.89466 0.00022 0.00214 0.00000 0.00214 1.89680 A58 1.91087 0.00047 0.00244 0.00000 0.00244 1.91331 A59 1.91146 0.00032 0.00229 0.00000 0.00229 1.91375 A60 1.89907 -0.00005 -0.00074 0.00000 -0.00074 1.89833 A61 3.13980 0.00001 -0.00246 0.00000 -0.00246 3.13734 A62 3.14341 -0.00001 0.00247 0.00000 0.00247 3.14589 A63 3.14311 0.00025 0.00307 0.00000 0.00307 3.14618 A64 3.14005 -0.00025 -0.00308 0.00000 -0.00308 3.13697 A65 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14155 0.00000 -0.00003 0.00000 -0.00003 3.14153 A68 3.13990 0.00000 0.00043 0.00000 0.00043 3.14033 A69 3.13987 0.00000 0.00042 0.00000 0.00042 3.14028 A70 3.14280 -0.00001 0.00019 0.00000 0.00019 3.14300 A71 3.14283 -0.00001 0.00020 0.00000 0.00020 3.14303 D1 -0.75581 0.00002 0.00207 0.00000 0.00207 -0.75374 D2 1.33020 0.00007 -0.00087 0.00000 -0.00087 1.32932 D3 -2.83938 -0.00002 0.00228 0.00000 0.00228 -2.83710 D4 2.38580 0.00002 0.00206 0.00000 0.00206 2.38786 D5 -1.81138 0.00007 -0.00088 0.00000 -0.00088 -1.81226 D6 0.30222 -0.00002 0.00228 0.00000 0.00228 0.30450 D7 -2.32660 0.00000 0.00169 0.00000 0.00169 -2.32491 D8 -0.24060 0.00005 -0.00125 0.00000 -0.00125 -0.24185 D9 1.87301 -0.00003 0.00190 0.00000 0.00190 1.87491 D10 0.81496 0.00000 0.00168 0.00000 0.00168 0.81664 D11 2.90096 0.00005 -0.00126 0.00000 -0.00126 2.89970 D12 -1.26862 -0.00003 0.00189 0.00000 0.00189 -1.26673 D13 1.05581 -0.00005 0.00292 0.00000 0.00292 1.05873 D14 -1.05773 0.00003 -0.00020 0.00000 -0.00020 -1.05793 D15 -3.14145 0.00000 -0.00005 0.00000 -0.00005 -3.14151 D16 -3.14138 0.00000 0.00001 0.00000 0.00001 -3.14137 D17 1.02827 0.00009 -0.00311 0.00000 -0.00311 1.02516 D18 -1.05546 0.00005 -0.00296 0.00000 -0.00296 -1.05842 D19 -1.02776 -0.00009 0.00315 0.00000 0.00315 -1.02460 D20 -3.14130 0.00000 0.00004 0.00000 0.00004 -3.14126 D21 1.05817 -0.00004 0.00018 0.00000 0.00018 1.05835 D22 1.81162 -0.00007 0.00085 0.00000 0.00085 1.81248 D23 -0.30193 0.00002 -0.00225 0.00000 -0.00225 -0.30418 D24 -2.38564 -0.00001 -0.00209 0.00000 -0.00209 -2.38773 D25 -1.32999 -0.00007 0.00086 0.00000 0.00086 -1.32913 D26 2.83964 0.00002 -0.00224 0.00000 -0.00224 2.83740 D27 0.75594 -0.00001 -0.00208 0.00000 -0.00208 0.75385 D28 -2.90077 -0.00005 0.00123 0.00000 0.00123 -2.89954 D29 1.26886 0.00003 -0.00187 0.00000 -0.00187 1.26699 D30 -0.81485 0.00000 -0.00171 0.00000 -0.00171 -0.81656 D31 0.24086 -0.00005 0.00124 0.00000 0.00124 0.24210 D32 -1.87270 0.00003 -0.00186 0.00000 -0.00186 -1.87456 D33 2.32678 0.00000 -0.00170 0.00000 -0.00170 2.32508 D34 3.12809 -0.00002 -0.00240 0.00000 -0.00240 3.12569 D35 -1.04544 -0.00003 -0.00144 0.00000 -0.00144 -1.04687 D36 1.01760 -0.00001 -0.00161 0.00000 -0.00161 1.01599 D37 0.87901 0.00012 -0.00180 0.00000 -0.00180 0.87721 D38 2.98867 0.00011 -0.00083 0.00000 -0.00083 2.98784 D39 -1.23148 0.00014 -0.00101 0.00000 -0.00101 -1.23249 D40 -0.90878 -0.00005 -0.00078 0.00000 -0.00078 -0.90956 D41 1.20087 -0.00006 0.00019 0.00000 0.00019 1.20106 D42 -3.01928 -0.00004 0.00002 0.00000 0.00002 -3.01926 D43 1.07251 -0.00002 0.00511 0.00000 0.00511 1.07763 D44 -3.09964 0.00001 0.00526 0.00000 0.00526 -3.09439 D45 -0.98922 0.00004 0.00413 0.00000 0.00413 -0.98509 D46 -2.97593 -0.00019 0.00055 0.00000 0.00055 -2.97538 D47 -0.86490 -0.00016 0.00069 0.00000 0.00069 -0.86421 D48 1.24552 -0.00013 -0.00043 0.00000 -0.00043 1.24509 D49 -1.19372 0.00008 0.00080 0.00000 0.00080 -1.19292 D50 0.91731 0.00011 0.00094 0.00000 0.00094 0.91825 D51 3.02773 0.00013 -0.00018 0.00000 -0.00018 3.02755 D52 3.12028 -0.00003 -0.00354 0.00000 -0.00354 3.11674 D53 -1.05192 0.00001 -0.00271 0.00000 -0.00271 -1.05463 D54 1.00935 0.00005 -0.00185 0.00000 -0.00185 1.00751 D55 0.88716 0.00012 -0.00065 0.00000 -0.00065 0.88651 D56 2.99814 0.00017 0.00019 0.00000 0.00019 2.99833 D57 -1.22377 0.00020 0.00104 0.00000 0.00104 -1.22272 D58 -0.89553 -0.00023 0.00019 0.00000 0.00019 -0.89534 D59 1.21546 -0.00018 0.00102 0.00000 0.00102 1.21648 D60 -3.00645 -0.00015 0.00188 0.00000 0.00188 -3.00457 D61 3.09930 -0.00001 -0.00526 0.00000 -0.00526 3.09404 D62 -1.07286 0.00002 -0.00514 0.00000 -0.00514 -1.07799 D63 0.98888 -0.00004 -0.00416 0.00000 -0.00416 0.98472 D64 -0.91766 -0.00010 -0.00094 0.00000 -0.00094 -0.91860 D65 1.19336 -0.00008 -0.00082 0.00000 -0.00082 1.19255 D66 -3.02808 -0.00013 0.00016 0.00000 0.00016 -3.02792 D67 0.86459 0.00016 -0.00070 0.00000 -0.00070 0.86389 D68 2.97562 0.00019 -0.00058 0.00000 -0.00058 2.97504 D69 -1.24583 0.00013 0.00040 0.00000 0.00040 -1.24543 D70 1.05184 -0.00001 0.00267 0.00000 0.00267 1.05451 D71 -3.12037 0.00003 0.00350 0.00000 0.00350 -3.11687 D72 -1.00944 -0.00005 0.00181 0.00000 0.00181 -1.00763 D73 -1.21546 0.00018 -0.00100 0.00000 -0.00100 -1.21646 D74 0.89552 0.00023 -0.00017 0.00000 -0.00017 0.89535 D75 3.00646 0.00015 -0.00186 0.00000 -0.00186 3.00459 D76 -2.99812 -0.00017 -0.00017 0.00000 -0.00017 -2.99829 D77 -0.88714 -0.00012 0.00066 0.00000 0.00066 -0.88649 D78 1.22379 -0.00020 -0.00103 0.00000 -0.00103 1.22276 D79 -3.12802 0.00002 0.00246 0.00000 0.00246 -3.12556 D80 -1.01752 0.00001 0.00163 0.00000 0.00163 -1.01588 D81 1.04552 0.00003 0.00147 0.00000 0.00147 1.04699 D82 -0.87904 -0.00012 0.00182 0.00000 0.00182 -0.87722 D83 1.23146 -0.00014 0.00100 0.00000 0.00100 1.23246 D84 -2.98869 -0.00011 0.00084 0.00000 0.00084 -2.98786 D85 0.90875 0.00005 0.00076 0.00000 0.00076 0.90951 D86 3.01925 0.00004 -0.00007 0.00000 -0.00007 3.01919 D87 -1.20090 0.00006 -0.00023 0.00000 -0.00023 -1.20113 Item Value Threshold Converged? Maximum Force 0.049200 0.000450 NO RMS Force 0.006620 0.000300 NO Maximum Displacement 0.055431 0.001800 NO RMS Displacement 0.010291 0.001200 NO Predicted change in Energy=-5.269054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021348 1.340289 0.000004 2 6 0 -3.071655 1.378351 0.036333 3 8 0 -4.274534 1.401876 0.062767 4 6 0 1.028958 1.302208 -0.036398 5 8 0 2.231835 1.278660 -0.062924 6 6 0 -1.058739 -0.710322 -0.036418 7 8 0 -1.079380 -1.913198 -0.063311 8 6 0 -0.984042 3.390895 0.036481 9 8 0 -0.963517 4.593772 0.063444 10 15 0 -1.017031 1.337353 2.547012 11 6 0 -2.240894 2.530042 3.411563 12 1 0 -2.177848 2.446464 4.505197 13 1 0 -2.005448 3.558247 3.105555 14 1 0 -3.259839 2.287672 3.081243 15 6 0 -1.448918 -0.292610 3.453821 16 1 0 -0.703333 -1.052777 3.184706 17 1 0 -1.460092 -0.155118 4.543932 18 1 0 -2.437371 -0.630116 3.113979 19 6 0 0.602596 1.811969 3.451374 20 1 0 0.473038 1.798566 4.542324 21 1 0 1.387688 1.100105 3.163413 22 1 0 0.901354 2.818062 3.127545 23 15 0 -1.025535 1.343387 -2.547000 24 6 0 -0.593238 2.973429 -3.453481 25 1 0 -0.581661 2.836047 -4.543603 26 1 0 -1.338912 3.733588 -3.184578 27 1 0 0.395092 3.310883 -3.113229 28 6 0 -2.645183 0.869349 -3.451629 29 1 0 -3.430121 1.581363 -3.163616 30 1 0 -2.515502 0.882938 -4.542560 31 1 0 -2.944239 -0.136729 -3.128031 32 6 0 0.198190 0.150630 -3.411639 33 1 0 0.135265 0.234420 -4.505265 34 1 0 1.217139 0.392788 -3.081176 35 1 0 -0.037453 -0.877593 -3.105834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050982 0.000000 3 O 3.254374 1.203399 0.000000 4 C 2.050983 4.101965 5.305355 0.000000 5 O 3.254375 5.305356 6.508749 1.203400 0.000000 6 C 2.051276 2.901668 3.848708 2.899786 3.845079 7 O 3.254621 3.848816 4.605933 3.845082 4.599142 8 C 2.051269 2.899735 3.845026 2.901740 3.848803 9 O 3.254615 3.844986 4.599025 3.848937 4.606106 10 P 2.547013 3.244483 4.097189 3.295650 4.167774 11 C 3.813337 3.661794 4.077118 4.907947 5.800286 12 H 4.780992 4.680866 5.022195 5.676179 6.455757 13 H 3.941096 3.912655 4.365460 4.916218 5.761105 14 H 3.924591 3.183356 3.305365 5.393014 6.407993 15 C 3.844220 4.135772 4.728069 4.567816 5.327694 16 H 3.996277 4.629426 5.340908 4.349977 4.959628 17 H 4.803751 5.026640 5.515991 5.412818 6.075292 18 H 3.947716 3.729364 4.100494 5.066971 5.961344 19 C 3.843388 5.034943 5.952917 3.550521 3.910132 20 H 4.803736 5.748512 6.539360 4.638977 4.957012 21 H 3.983504 5.453604 6.462649 3.226193 3.339718 22 H 3.957538 5.235758 6.179665 3.510646 3.784049 23 P 2.547009 3.295670 4.167769 3.244343 4.096985 24 C 3.844084 4.567891 5.327825 4.135330 4.727490 25 H 4.803643 5.413018 6.075591 5.026098 5.515225 26 H 3.996284 4.350150 4.959839 4.629195 5.340564 27 H 3.947374 5.066829 5.961264 3.728733 4.099746 28 C 3.843487 3.550611 3.910160 5.034926 5.952828 29 H 3.983565 3.226358 3.339880 5.453513 6.462481 30 H 4.803806 4.639074 4.957069 5.748433 6.539186 31 H 3.957739 3.510684 3.783937 5.235937 6.179802 32 C 3.813380 4.907922 5.800205 3.661770 4.077016 33 H 4.781020 5.676181 6.455711 4.680773 5.021996 34 H 3.924570 5.392953 6.407894 3.183257 3.305181 35 H 3.941228 4.916186 5.760978 3.912826 4.365593 6 7 8 9 10 6 C 0.000000 7 O 1.203354 0.000000 8 C 4.102545 5.305889 0.000000 9 O 5.305889 6.509236 1.203354 0.000000 10 P 3.296789 4.169384 3.243592 4.095759 0.000000 11 C 4.877092 5.759015 3.702961 4.135284 1.915149 12 H 5.643046 6.409724 4.720863 5.080817 2.532215 13 H 5.384137 6.390307 3.238902 3.378220 2.494255 14 H 4.853104 5.682423 3.958147 4.438277 2.493732 15 C 3.536734 3.890127 5.046041 5.967160 1.914578 16 H 3.258716 3.381028 5.453104 6.457050 2.493548 17 H 4.631300 4.945956 5.754820 6.547772 2.532087 18 H 3.439776 3.685867 5.267987 6.226316 2.491938 19 C 4.613749 5.390634 4.083127 4.655020 1.914764 20 H 5.441115 6.115478 4.996120 5.471493 2.532646 21 H 4.416058 5.057487 4.544286 5.229119 2.493775 22 H 5.128559 6.040670 3.665724 4.002450 2.491931 23 P 3.243739 4.095968 3.296723 4.169325 5.094022 24 C 5.046091 5.967304 3.536501 3.889907 6.233960 25 H 5.754916 6.547983 4.631084 4.945735 7.260334 26 H 5.453232 6.457233 3.258618 3.380900 6.220664 27 H 5.267872 6.226322 3.439344 3.685495 6.158509 28 C 4.083605 4.655642 4.613512 5.390275 6.233265 29 H 4.544738 5.229707 4.415691 5.056942 6.204338 30 H 4.996595 5.472157 5.440849 6.115082 7.260437 31 H 3.666360 4.003255 5.128415 6.040399 6.171966 32 C 3.703138 4.135562 4.877143 5.759104 6.196014 33 H 4.721100 5.081199 5.643017 6.409709 7.230412 34 H 3.958159 4.438364 4.853208 5.682619 6.128638 35 H 3.239185 3.378615 5.384252 6.390442 6.149815 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.098308 1.795768 0.000000 14 H 1.098228 1.795429 1.785623 0.000000 15 C 2.931958 3.023121 3.906420 3.174288 0.000000 16 H 3.905400 4.020271 4.792005 4.207735 1.098260 17 H 3.016951 2.699056 4.019381 3.368349 1.098805 18 H 3.180214 3.386471 4.210583 3.031668 1.098382 19 C 2.933027 3.040393 3.157684 3.909181 2.939042 20 H 3.029704 2.729166 3.362094 4.038361 3.041673 21 H 3.908057 4.040559 4.190368 4.797560 3.173378 22 H 3.168176 3.393743 2.999642 4.195114 3.912354 23 P 6.195944 7.230358 6.149570 6.128695 6.234227 24 C 7.073909 8.131988 6.734783 7.091096 7.688304 25 H 8.132120 9.196759 7.813985 8.100101 8.631305 26 H 6.765439 7.841756 6.327778 6.711269 7.764709 27 H 7.080328 8.087500 6.670611 7.264775 7.714381 28 C 7.072818 8.125071 7.115904 6.713260 7.103973 29 H 6.748869 7.818394 6.726088 6.286981 7.157333 30 H 8.127512 9.188065 8.118565 7.787791 8.152400 31 H 7.097370 8.094839 7.306967 6.673260 6.751375 32 C 7.626718 8.578619 7.677349 7.660446 7.074176 33 H 8.578589 9.562011 8.576424 8.561406 8.132309 34 H 7.660385 8.561341 7.660341 7.849160 7.091108 35 H 7.677474 8.576622 7.882324 7.660457 6.735244 16 17 18 19 20 16 H 0.000000 17 H 1.796099 0.000000 18 H 1.786207 1.795958 0.000000 19 C 3.159641 3.052506 3.913951 0.000000 20 H 3.370035 2.748432 4.050821 1.098697 0.000000 21 H 3.001287 3.404595 4.198475 1.098200 1.796059 22 H 4.190666 4.052454 4.799709 1.098338 1.795668 23 P 6.220761 7.260556 6.159113 6.233047 7.260263 24 C 7.764534 8.631215 7.714784 7.103241 8.151696 25 H 8.652429 9.607394 8.607933 8.146832 9.205587 26 H 7.992560 8.652548 7.740823 7.176206 8.168995 27 H 7.740288 8.607380 7.895090 6.736752 7.803888 28 C 7.176789 8.147575 6.737862 7.686875 8.630761 29 H 7.394272 8.142646 6.729368 7.750747 8.640795 30 H 8.169553 9.206291 7.805000 8.630679 9.607542 31 H 6.761025 7.814221 6.281961 7.724379 8.617279 32 C 6.765553 8.132312 7.080921 7.072803 8.127531 33 H 7.841925 9.197004 8.088187 8.124972 9.188009 34 H 6.711121 8.100002 7.265102 6.713118 7.787659 35 H 6.328111 7.814397 6.671351 7.116206 8.118913 21 22 23 24 25 21 H 0.000000 22 H 1.785829 0.000000 23 P 6.204164 6.171550 0.000000 24 C 7.156585 6.750396 1.914583 0.000000 25 H 8.141863 7.813205 2.532091 1.098806 0.000000 26 H 7.393684 6.760168 2.493546 1.098262 1.796095 27 H 6.728226 6.280640 2.491954 1.098382 1.795963 28 C 7.750876 7.724049 1.914765 2.938985 3.052611 29 H 7.967069 7.737558 2.493768 3.173290 3.404749 30 H 8.640838 8.616851 2.532642 3.041602 2.748523 31 H 7.738063 7.915277 2.491940 3.912315 4.052533 32 C 6.748905 7.097222 1.915143 2.931945 3.016782 33 H 7.818350 8.094560 2.532206 3.023100 2.698873 34 H 6.286833 6.673072 2.493706 3.174238 3.368070 35 H 6.726498 7.307137 2.494264 3.906421 4.019262 26 27 28 29 30 26 H 0.000000 27 H 1.786208 0.000000 28 C 3.159355 3.913933 0.000000 29 H 3.000944 4.198336 1.098200 0.000000 30 H 3.369671 4.050859 1.098696 1.796055 0.000000 31 H 4.190421 4.799727 1.098337 1.785830 1.795670 32 C 3.905358 3.180411 2.933075 3.908088 3.029749 33 H 4.020147 3.386723 3.040423 4.040575 2.729199 34 H 4.207735 3.031842 3.909204 4.797554 4.038378 35 H 4.791970 4.210757 3.157790 4.190465 3.362198 31 32 33 34 35 31 H 0.000000 32 C 3.168260 0.000000 33 H 3.393799 1.098635 0.000000 34 H 4.195194 1.098227 1.795428 0.000000 35 H 2.999797 1.098311 1.795776 1.785630 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 0.000067 -0.000027 2 6 0 -0.053293 1.486861 1.411756 3 8 0 -0.089689 2.358330 2.240844 4 6 0 0.053361 -1.486712 -1.411824 5 8 0 0.089849 -2.358165 -2.240926 6 6 0 0.054652 1.412100 -1.486940 7 8 0 0.092251 2.239436 -2.359959 8 6 0 -0.054713 -1.411899 1.486938 9 8 0 -0.092382 -2.239150 2.360035 10 15 0 -2.546761 -0.000820 -0.036033 11 6 0 -3.431952 0.096880 1.659457 12 1 0 -4.524239 0.106935 1.541967 13 1 0 -3.133353 -0.771027 2.262662 14 1 0 -3.107725 1.012137 2.172572 15 6 0 -3.442269 1.418347 -0.957793 16 1 0 -3.160257 1.381526 -2.018589 17 1 0 -4.533633 1.333898 -0.862067 18 1 0 -3.107413 2.375339 -0.535323 19 6 0 -3.442219 -1.515919 -0.790322 20 1 0 -4.534017 -1.411163 -0.725991 21 1 0 -3.141479 -1.614499 -1.841930 22 1 0 -3.125087 -2.415606 -0.245953 23 15 0 2.546752 0.000750 0.036010 24 6 0 3.441934 -1.418773 0.957547 25 1 0 4.533312 -1.334696 0.861630 26 1 0 3.160133 -1.381881 2.018399 27 1 0 3.106668 -2.375639 0.535117 28 6 0 3.442470 1.515475 0.790742 29 1 0 3.141679 1.613838 1.842356 30 1 0 4.534250 1.410501 0.726465 31 1 0 3.125567 2.415371 0.246588 32 6 0 3.432030 -0.096804 -1.659436 33 1 0 4.524308 -0.107090 -1.541871 34 1 0 3.107661 -1.011919 -2.172712 35 1 0 3.133633 0.771262 -2.262519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312766 0.2427057 0.2426854 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.7393017778 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574800477 A.U. after 14 cycles Convg = 0.7731D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000208 -0.000001563 -0.000000206 2 6 -0.000221385 -0.000006275 -0.000062417 3 8 0.000269142 0.000007201 -0.000040611 4 6 0.000221636 0.000006046 0.000062916 5 8 -0.000269865 -0.000007248 0.000040781 6 6 -0.000023824 -0.000156017 -0.000106073 7 8 -0.000004774 0.000228953 0.000046757 8 6 0.000024127 0.000154998 0.000106031 9 8 0.000004989 -0.000227765 -0.000046753 10 15 -0.000365721 0.000428240 -0.000073832 11 6 0.000114350 -0.000037827 -0.000126110 12 1 -0.000029487 0.000093244 0.000149653 13 1 0.000002722 0.000067994 -0.000002281 14 1 -0.000027590 -0.000104799 0.000036297 15 6 0.000106381 0.000016439 0.000016232 16 1 0.000020262 -0.000054237 -0.000078061 17 1 0.000078077 -0.000077419 0.000054100 18 1 -0.000053387 -0.000032655 0.000039116 19 6 -0.000061811 -0.000113317 0.000007945 20 1 0.000039309 -0.000074954 0.000073447 21 1 0.000010206 -0.000051487 -0.000030923 22 1 0.000057635 0.000106035 -0.000060387 23 15 0.000363348 -0.000418109 0.000073068 24 6 -0.000107457 -0.000016047 -0.000017305 25 1 -0.000078076 0.000077626 -0.000053469 26 1 -0.000018827 0.000053700 0.000078751 27 1 0.000053771 0.000031753 -0.000040142 28 6 0.000063249 0.000109958 -0.000006646 29 1 -0.000010200 0.000051523 0.000031787 30 1 -0.000038791 0.000074407 -0.000073907 31 1 -0.000058163 -0.000106517 0.000060026 32 6 -0.000116222 0.000034783 0.000124840 33 1 0.000029255 -0.000094062 -0.000148184 34 1 0.000028969 0.000103379 -0.000036239 35 1 -0.000001640 -0.000065981 0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428240 RMS 0.000116096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270510 RMS 0.000078645 Search for a local minimum. Step number 23 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 17 18 19 20 21 22 14 23 Eigenvalues --- 0.00071 0.00220 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00270 0.00327 0.01945 0.02276 Eigenvalues --- 0.02425 0.03694 0.05424 0.05517 0.05520 Eigenvalues --- 0.05522 0.05533 0.05616 0.05793 0.05868 Eigenvalues --- 0.05877 0.05877 0.05951 0.06047 0.06389 Eigenvalues --- 0.06421 0.06421 0.08478 0.10133 0.12543 Eigenvalues --- 0.12901 0.13257 0.13416 0.14254 0.14616 Eigenvalues --- 0.15290 0.15433 0.15471 0.15471 0.15847 Eigenvalues --- 0.15906 0.15934 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16113 0.16322 0.16737 Eigenvalues --- 0.17608 0.17783 0.18493 0.20714 0.21218 Eigenvalues --- 0.21296 0.21296 0.21296 0.21318 0.22343 Eigenvalues --- 0.24210 0.24873 0.24984 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25009 Eigenvalues --- 0.25114 0.25917 0.37154 0.37216 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37251 0.37321 0.37486 0.37776 0.40112 Eigenvalues --- 0.61931 0.61931 0.62269 1.119551000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-7.25407703D-05. Quartic linear search produced a step of -0.00529. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.00854601 RMS(Int)= 0.00003439 Iteration 2 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87580 -0.00005 0.00000 -0.00001 -0.00001 3.87579 R2 3.87580 -0.00005 0.00000 -0.00001 -0.00001 3.87578 R3 3.87635 -0.00007 0.00000 -0.00006 -0.00006 3.87629 R4 3.87634 -0.00007 0.00000 -0.00006 -0.00006 3.87628 R5 4.81316 0.00000 0.00000 -0.00102 -0.00102 4.81213 R6 4.81315 0.00001 0.00000 -0.00103 -0.00103 4.81212 R7 2.27409 -0.00027 -0.00001 -0.00176 -0.00177 2.27232 R8 2.27410 -0.00027 -0.00001 -0.00176 -0.00177 2.27232 R9 2.27401 -0.00023 -0.00001 -0.00150 -0.00150 2.27251 R10 2.27401 -0.00023 -0.00001 -0.00149 -0.00150 2.27251 R11 3.61911 0.00000 0.00000 -0.00067 -0.00067 3.61844 R12 3.61803 0.00011 0.00000 0.00016 0.00016 3.61819 R13 3.61838 0.00000 0.00000 -0.00025 -0.00025 3.61813 R14 2.07612 0.00014 0.00000 -0.00001 -0.00001 2.07610 R15 2.07550 0.00006 0.00000 0.00004 0.00004 2.07554 R16 2.07535 0.00004 0.00000 0.00007 0.00007 2.07542 R17 2.07541 0.00007 0.00000 0.00006 0.00006 2.07547 R18 2.07644 0.00004 0.00000 0.00003 0.00003 2.07647 R19 2.07564 0.00005 0.00000 0.00010 0.00010 2.07574 R20 2.07624 0.00007 0.00000 0.00008 0.00008 2.07632 R21 2.07530 0.00005 0.00000 0.00009 0.00009 2.07539 R22 2.07556 0.00013 0.00000 0.00010 0.00010 2.07566 R23 3.61804 0.00011 0.00000 0.00017 0.00017 3.61821 R24 3.61838 0.00000 0.00000 -0.00025 -0.00025 3.61813 R25 3.61910 0.00000 0.00000 -0.00067 -0.00067 3.61843 R26 2.07644 0.00004 0.00000 0.00003 0.00003 2.07647 R27 2.07541 0.00007 0.00000 0.00006 0.00006 2.07547 R28 2.07564 0.00005 0.00000 0.00010 0.00010 2.07574 R29 2.07530 0.00005 0.00000 0.00009 0.00009 2.07539 R30 2.07623 0.00007 0.00000 0.00008 0.00008 2.07632 R31 2.07556 0.00013 0.00000 0.00010 0.00010 2.07565 R32 2.07612 0.00014 0.00000 -0.00001 -0.00001 2.07611 R33 2.07535 0.00004 0.00000 0.00007 0.00007 2.07542 R34 2.07551 0.00006 0.00000 0.00004 0.00004 2.07555 A1 1.57144 -0.00001 0.00000 -0.00004 -0.00004 1.57140 A2 1.57011 0.00001 0.00000 0.00004 0.00004 1.57015 A3 1.55480 0.00024 0.00000 -0.00026 -0.00026 1.55454 A4 1.58684 -0.00024 0.00000 0.00024 0.00025 1.58709 A5 1.57014 0.00001 0.00000 0.00004 0.00004 1.57018 A6 1.57149 -0.00001 0.00000 -0.00004 -0.00004 1.57145 A7 1.58683 -0.00024 0.00000 0.00026 0.00026 1.58709 A8 1.55471 0.00024 0.00000 -0.00024 -0.00025 1.55447 A9 1.58743 0.00007 0.00000 -0.00024 -0.00024 1.58719 A10 1.55423 -0.00008 0.00000 0.00024 0.00024 1.55447 A11 1.55413 -0.00007 0.00000 0.00024 0.00024 1.55437 A12 1.58739 0.00008 0.00000 -0.00024 -0.00024 1.58715 A13 2.03714 0.00010 0.00000 0.00068 0.00068 2.03782 A14 2.06489 -0.00004 0.00000 -0.00024 -0.00024 2.06465 A15 2.06401 -0.00009 0.00000 -0.00138 -0.00138 2.06262 A16 1.74388 0.00002 0.00000 0.00148 0.00148 1.74536 A17 1.74463 0.00003 0.00000 0.00011 0.00011 1.74475 A18 1.74988 0.00000 0.00000 -0.00035 -0.00035 1.74953 A19 1.94478 0.00015 0.00000 0.00153 0.00152 1.94630 A20 1.89679 0.00002 0.00000 -0.00083 -0.00083 1.89596 A21 1.89620 -0.00010 0.00000 -0.00045 -0.00045 1.89575 A22 1.91375 -0.00008 0.00000 -0.00043 -0.00043 1.91332 A23 1.91332 -0.00004 0.00000 0.00020 0.00020 1.91351 A24 1.89832 0.00004 0.00000 -0.00005 -0.00005 1.89827 A25 1.89659 -0.00007 0.00000 -0.00031 -0.00031 1.89629 A26 1.94513 0.00010 0.00000 0.00085 0.00085 1.94598 A27 1.89447 0.00006 0.00000 0.00012 0.00012 1.89459 A28 1.91411 -0.00003 0.00000 -0.00030 -0.00030 1.91381 A29 1.89910 -0.00002 0.00000 -0.00019 -0.00019 1.89891 A30 1.91373 -0.00004 0.00000 -0.00019 -0.00019 1.91354 A31 1.94573 0.00005 0.00000 0.00124 0.00124 1.94697 A32 1.89672 -0.00008 0.00000 -0.00054 -0.00054 1.89618 A33 1.89429 0.00002 0.00000 -0.00061 -0.00061 1.89368 A34 1.91426 -0.00002 0.00000 0.00010 0.00010 1.91436 A35 1.91347 0.00002 0.00000 -0.00003 -0.00003 1.91344 A36 1.89864 0.00001 0.00000 -0.00020 -0.00020 1.89844 A37 2.06477 -0.00004 0.00000 -0.00023 -0.00023 2.06453 A38 2.06410 -0.00009 0.00000 -0.00141 -0.00141 2.06269 A39 2.03719 0.00009 0.00000 0.00069 0.00069 2.03787 A40 1.74983 0.00000 0.00000 -0.00035 -0.00035 1.74948 A41 1.74387 0.00002 0.00000 0.00147 0.00147 1.74534 A42 1.74468 0.00003 0.00000 0.00012 0.00012 1.74480 A43 1.94513 0.00010 0.00000 0.00086 0.00086 1.94599 A44 1.89658 -0.00007 0.00000 -0.00031 -0.00031 1.89627 A45 1.89449 0.00006 0.00000 0.00012 0.00012 1.89461 A46 1.91410 -0.00003 0.00000 -0.00030 -0.00030 1.91380 A47 1.91374 -0.00004 0.00000 -0.00019 -0.00019 1.91355 A48 1.89910 -0.00002 0.00000 -0.00020 -0.00020 1.89890 A49 1.89671 -0.00008 0.00000 -0.00055 -0.00055 1.89615 A50 1.94573 0.00005 0.00000 0.00124 0.00124 1.94697 A51 1.89430 0.00002 0.00000 -0.00060 -0.00060 1.89370 A52 1.91426 -0.00002 0.00000 0.00010 0.00010 1.91436 A53 1.89864 0.00001 0.00000 -0.00020 -0.00020 1.89844 A54 1.91347 0.00002 0.00000 -0.00003 -0.00003 1.91345 A55 1.94477 0.00015 0.00000 0.00152 0.00152 1.94629 A56 1.89618 -0.00010 0.00000 -0.00046 -0.00046 1.89572 A57 1.89680 0.00002 0.00000 -0.00082 -0.00082 1.89598 A58 1.91331 -0.00004 0.00000 0.00019 0.00019 1.91351 A59 1.91375 -0.00008 0.00000 -0.00043 -0.00043 1.91333 A60 1.89833 0.00004 0.00000 -0.00005 -0.00005 1.89828 A61 3.13734 0.00008 0.00000 0.00016 0.00016 3.13750 A62 3.14589 -0.00008 0.00000 -0.00016 -0.00016 3.14572 A63 3.14618 -0.00009 0.00000 -0.00016 -0.00016 3.14603 A64 3.13697 0.00009 0.00000 0.00016 0.00016 3.13713 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14033 -0.00002 0.00000 -0.00008 -0.00008 3.14025 A69 3.14028 -0.00002 0.00000 -0.00008 -0.00008 3.14020 A70 3.14300 -0.00001 0.00000 0.00005 0.00005 3.14305 A71 3.14303 -0.00001 0.00000 0.00005 0.00005 3.14309 D1 -0.75374 0.00000 0.00000 -0.00873 -0.00873 -0.76247 D2 1.32932 0.00007 0.00000 -0.00621 -0.00621 1.32311 D3 -2.83710 -0.00005 0.00000 -0.00829 -0.00829 -2.84539 D4 2.38786 0.00000 0.00000 -0.00873 -0.00873 2.37913 D5 -1.81226 0.00007 0.00000 -0.00621 -0.00621 -1.81847 D6 0.30450 -0.00005 0.00000 -0.00829 -0.00829 0.29621 D7 -2.32491 0.00000 0.00000 -0.00869 -0.00869 -2.33360 D8 -0.24185 0.00008 0.00000 -0.00617 -0.00617 -0.24802 D9 1.87491 -0.00004 0.00000 -0.00824 -0.00824 1.86666 D10 0.81664 0.00001 0.00000 -0.00869 -0.00869 0.80795 D11 2.89970 0.00008 0.00000 -0.00617 -0.00617 2.89353 D12 -1.26673 -0.00004 0.00000 -0.00824 -0.00824 -1.27497 D13 1.05873 -0.00008 0.00000 -0.00248 -0.00248 1.05625 D14 -1.05793 0.00005 0.00000 -0.00039 -0.00039 -1.05832 D15 -3.14151 0.00000 0.00000 0.00006 0.00006 -3.14145 D16 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D17 1.02516 0.00012 0.00000 0.00212 0.00212 1.02728 D18 -1.05842 0.00008 0.00000 0.00257 0.00257 -1.05585 D19 -1.02460 -0.00013 0.00000 -0.00204 -0.00204 -1.02664 D20 -3.14126 0.00000 0.00000 0.00005 0.00005 -3.14121 D21 1.05835 -0.00005 0.00000 0.00050 0.00050 1.05884 D22 1.81248 -0.00007 0.00000 0.00625 0.00625 1.81873 D23 -0.30418 0.00005 0.00000 0.00834 0.00834 -0.29585 D24 -2.38773 0.00000 0.00000 0.00878 0.00878 -2.37895 D25 -1.32913 -0.00007 0.00000 0.00625 0.00625 -1.32288 D26 2.83740 0.00005 0.00000 0.00833 0.00833 2.84573 D27 0.75385 0.00000 0.00000 0.00878 0.00878 0.76263 D28 -2.89954 -0.00008 0.00000 0.00621 0.00621 -2.89333 D29 1.26699 0.00004 0.00000 0.00829 0.00829 1.27528 D30 -0.81656 0.00000 0.00000 0.00874 0.00874 -0.80782 D31 0.24210 -0.00008 0.00000 0.00621 0.00621 0.24831 D32 -1.87456 0.00004 0.00000 0.00829 0.00829 -1.86627 D33 2.32508 0.00000 0.00000 0.00874 0.00874 2.33382 D34 3.12569 0.00004 0.00000 0.00962 0.00962 3.13531 D35 -1.04687 0.00005 0.00000 0.00950 0.00950 -1.03737 D36 1.01599 0.00006 0.00000 0.00872 0.00872 1.02471 D37 0.87721 0.00001 0.00000 0.00834 0.00834 0.88556 D38 2.98784 0.00003 0.00000 0.00822 0.00822 2.99606 D39 -1.23249 0.00004 0.00000 0.00744 0.00744 -1.22505 D40 -0.90956 0.00001 0.00000 0.00836 0.00836 -0.90120 D41 1.20106 0.00002 0.00000 0.00824 0.00824 1.20930 D42 -3.01926 0.00003 0.00000 0.00746 0.00746 -3.01180 D43 1.07763 -0.00013 0.00000 -0.01385 -0.01385 1.06378 D44 -3.09439 -0.00015 0.00000 -0.01388 -0.01388 -3.10827 D45 -0.98509 -0.00010 0.00000 -0.01351 -0.01351 -0.99860 D46 -2.97538 -0.00002 0.00000 -0.01191 -0.01191 -2.98729 D47 -0.86421 -0.00004 0.00000 -0.01195 -0.01195 -0.87616 D48 1.24509 0.00001 0.00000 -0.01157 -0.01157 1.23352 D49 -1.19292 0.00002 0.00000 -0.01154 -0.01154 -1.20446 D50 0.91825 -0.00001 0.00000 -0.01158 -0.01158 0.90668 D51 3.02755 0.00004 0.00000 -0.01120 -0.01120 3.01635 D52 3.11674 0.00011 0.00000 0.00056 0.00056 3.11730 D53 -1.05463 0.00007 0.00000 0.00111 0.00111 -1.05352 D54 1.00751 0.00005 0.00000 0.00023 0.00023 1.00774 D55 0.88651 0.00002 0.00000 0.00047 0.00047 0.88698 D56 2.99833 -0.00002 0.00000 0.00102 0.00102 2.99935 D57 -1.22272 -0.00004 0.00000 0.00014 0.00014 -1.22259 D58 -0.89534 0.00000 0.00000 -0.00101 -0.00101 -0.89635 D59 1.21648 -0.00004 0.00000 -0.00046 -0.00046 1.21602 D60 -3.00457 -0.00007 0.00000 -0.00135 -0.00134 -3.00592 D61 3.09404 0.00015 0.00000 0.01400 0.01400 3.10804 D62 -1.07799 0.00013 0.00000 0.01396 0.01396 -1.06403 D63 0.98472 0.00010 0.00000 0.01362 0.01362 0.99835 D64 -0.91860 0.00001 0.00000 0.01167 0.01167 -0.90693 D65 1.19255 -0.00001 0.00000 0.01163 0.01163 1.20418 D66 -3.02792 -0.00004 0.00000 0.01129 0.01129 -3.01663 D67 0.86389 0.00004 0.00000 0.01205 0.01205 0.87594 D68 2.97504 0.00002 0.00000 0.01201 0.01201 2.98705 D69 -1.24543 -0.00001 0.00000 0.01167 0.01167 -1.23376 D70 1.05451 -0.00007 0.00000 -0.00104 -0.00104 1.05347 D71 -3.11687 -0.00011 0.00000 -0.00049 -0.00049 -3.11736 D72 -1.00763 -0.00005 0.00000 -0.00015 -0.00015 -1.00778 D73 -1.21646 0.00004 0.00000 0.00054 0.00054 -1.21592 D74 0.89535 0.00000 0.00000 0.00108 0.00108 0.89643 D75 3.00459 0.00007 0.00000 0.00143 0.00143 3.00602 D76 -2.99829 0.00002 0.00000 -0.00095 -0.00095 -2.99924 D77 -0.88649 -0.00002 0.00000 -0.00040 -0.00040 -0.88689 D78 1.22276 0.00004 0.00000 -0.00006 -0.00006 1.22270 D79 -3.12556 -0.00004 0.00000 -0.00973 -0.00973 -3.13529 D80 -1.01588 -0.00006 0.00000 -0.00884 -0.00884 -1.02472 D81 1.04699 -0.00005 0.00000 -0.00962 -0.00962 1.03737 D82 -0.87722 -0.00001 0.00000 -0.00844 -0.00843 -0.88565 D83 1.23246 -0.00004 0.00000 -0.00754 -0.00754 1.22492 D84 -2.98786 -0.00003 0.00000 -0.00832 -0.00832 -2.99618 D85 0.90951 0.00000 0.00000 -0.00845 -0.00845 0.90106 D86 3.01919 -0.00003 0.00000 -0.00755 -0.00755 3.01164 D87 -1.20113 -0.00002 0.00000 -0.00833 -0.00833 -1.20946 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.030861 0.001800 NO RMS Displacement 0.008546 0.001200 NO Predicted change in Energy=-1.635653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021325 1.340287 0.000002 2 6 0 -3.071816 1.368050 0.035024 3 8 0 -4.273880 1.385595 0.060480 4 6 0 1.029163 1.312498 -0.035092 5 8 0 2.231224 1.294927 -0.060636 6 6 0 -1.048475 -0.710461 -0.035939 7 8 0 -1.063049 -1.912641 -0.062342 8 6 0 -0.994260 3.391030 0.035997 9 8 0 -0.979803 4.593215 0.062468 10 15 0 -1.019274 1.337391 2.546470 11 6 0 -2.238825 2.534000 3.410913 12 1 0 -2.170790 2.457853 4.504784 13 1 0 -2.005000 3.560311 3.097319 14 1 0 -3.259217 2.289354 3.086674 15 6 0 -1.453983 -0.292326 3.452554 16 1 0 -0.717101 -1.057114 3.172647 17 1 0 -1.452481 -0.159358 4.543298 18 1 0 -2.448541 -0.621329 3.122140 19 6 0 0.602184 1.807053 3.449863 20 1 0 0.474515 1.794328 4.541086 21 1 0 1.384768 1.092881 3.160602 22 1 0 0.903430 2.812210 3.125253 23 15 0 -1.023279 1.343350 -2.546462 24 6 0 -0.588110 2.973124 -3.452238 25 1 0 -0.589346 2.840293 -4.543001 26 1 0 -1.324983 3.737963 -3.172437 27 1 0 0.406395 3.301985 -3.121523 28 6 0 -2.644814 0.874340 -3.450052 29 1 0 -3.427164 1.588754 -3.160758 30 1 0 -2.517050 0.887171 -4.541263 31 1 0 -2.946445 -0.130751 -3.125600 32 6 0 0.196056 0.146618 -3.411028 33 1 0 0.128042 0.222913 -4.504892 34 1 0 1.216482 0.391075 -3.086755 35 1 0 -0.037928 -0.879697 -3.097555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050978 0.000000 3 O 3.253433 1.202462 0.000000 4 C 2.050977 4.101954 5.304408 0.000000 5 O 3.253431 5.304407 6.506864 1.202461 0.000000 6 C 2.051242 2.901577 3.847855 2.899817 3.844297 7 O 3.253793 3.848059 4.604659 3.844426 4.597905 8 C 2.051238 2.899774 3.844253 2.901653 3.847952 9 O 3.253793 3.844341 4.597800 3.848190 4.604840 10 P 2.546471 3.243645 4.095722 3.295630 4.167079 11 C 3.813341 3.667416 4.084811 4.903750 5.793815 12 H 4.781557 4.688099 5.032352 5.671156 6.447728 13 H 3.935670 3.914301 4.370308 4.906201 5.748934 14 H 3.928923 3.193194 3.317254 5.393503 6.406200 15 C 3.843531 4.129618 4.719471 4.572215 5.333164 16 H 3.988203 4.612026 5.320065 4.353629 4.967781 17 H 4.803788 5.027898 5.517503 5.411707 6.072960 18 H 3.953812 3.725103 4.090644 5.079589 5.975141 19 C 3.841249 5.035089 5.953280 3.545674 3.903800 20 H 4.802618 5.750024 6.541418 4.634782 4.950887 21 H 3.979936 5.450330 6.458850 3.222910 3.336719 22 H 3.954546 5.238100 6.183252 3.500389 3.770289 23 P 2.546466 3.295630 4.167054 3.243524 4.095542 24 C 3.843409 4.572314 5.333324 4.129182 4.718893 25 H 4.803696 5.411882 6.073218 5.027422 5.516825 26 H 3.988160 4.353816 4.968035 4.611704 5.319618 27 H 3.953551 5.079552 5.975171 3.724508 4.089903 28 C 3.841314 3.545678 3.903726 5.035081 5.953216 29 H 3.979975 3.223043 3.336851 5.450225 6.458672 30 H 4.802665 4.634804 4.950850 5.749966 6.541284 31 H 3.954671 3.500237 3.769946 5.238288 6.183431 32 C 3.813395 4.903687 5.793682 3.667463 4.084807 33 H 4.781593 5.671090 6.447586 4.688104 5.032295 34 H 3.928976 5.393467 6.406109 3.193236 3.317235 35 H 3.935766 4.906108 5.748741 3.914470 4.370459 6 7 8 9 10 6 C 0.000000 7 O 1.202558 0.000000 8 C 4.102480 5.305029 0.000000 9 O 5.305033 6.507585 1.202563 0.000000 10 P 3.295965 4.167796 3.243538 4.095390 0.000000 11 C 4.881008 5.763554 3.697769 4.127661 1.914795 12 H 5.649422 6.417706 4.714350 5.070738 2.533065 13 H 5.382539 6.389360 3.228303 3.365745 2.493284 14 H 4.861787 5.691767 3.956052 4.432756 2.493071 15 C 3.536786 3.890083 5.044930 5.965403 1.914663 16 H 3.244226 3.364040 5.449897 6.455110 2.493403 17 H 4.629940 4.943438 5.755953 6.548910 2.532834 18 H 3.455661 3.705132 5.266711 6.221756 2.492145 19 C 4.605797 5.380029 4.088043 4.662598 1.914634 20 H 5.435313 6.107150 5.000259 5.477849 2.533513 21 H 4.403475 5.041066 4.550211 5.238508 2.493263 22 H 5.119792 6.029263 3.671479 4.012381 2.491359 23 P 3.243686 4.095596 3.295896 4.167736 5.092937 24 C 5.044981 5.965540 3.536579 3.889895 6.232659 25 H 5.756063 6.549128 4.629740 4.943231 7.259763 26 H 5.450004 6.455278 3.244039 3.363810 6.209839 27 H 5.266612 6.221750 3.455387 3.704946 6.165899 28 C 4.088528 4.663242 4.605497 5.379599 6.230175 29 H 4.550719 5.239178 4.403006 5.040391 6.199482 30 H 5.000708 5.478485 5.435027 6.106737 7.258237 31 H 3.672105 4.013211 5.119537 6.028873 6.167804 32 C 3.697927 4.127903 4.881090 5.763683 6.195704 33 H 4.714543 5.071049 5.649443 6.417760 7.230498 34 H 3.956121 4.432882 4.861964 5.692035 6.134113 35 H 3.228519 3.366060 5.382641 6.389494 6.142763 11 12 13 14 15 11 C 0.000000 12 H 1.098627 0.000000 13 H 1.098330 1.795510 0.000000 14 H 1.098264 1.795579 1.785638 0.000000 15 C 2.933569 3.030591 3.908020 3.171405 0.000000 16 H 3.907494 4.030235 4.794264 4.203402 1.098291 17 H 3.025692 2.714267 4.028905 3.373758 1.098820 18 H 3.175448 3.386771 4.205170 3.021677 1.098437 19 C 2.932797 3.037397 3.161583 3.908316 2.938575 20 H 3.030943 2.727493 3.369147 4.037464 3.042718 21 H 3.907672 4.038807 4.193178 4.796208 3.172151 22 H 3.167454 3.388141 3.003232 4.195533 3.911862 23 P 6.195604 7.230419 6.142552 6.134049 6.232907 24 C 7.072520 8.129243 6.726743 7.096459 7.686941 25 H 8.128920 9.192912 7.803652 8.102079 8.630747 26 H 6.754637 7.829035 6.309027 6.709411 7.755667 27 H 7.089408 8.094134 6.674995 7.280374 7.720011 28 C 7.070512 8.124754 7.105763 6.716290 7.101068 29 H 6.744812 7.816287 6.713651 6.288836 7.153167 30 H 8.125673 9.187922 8.108996 7.791172 8.149996 31 H 7.094196 8.094768 7.296230 6.674359 6.747270 32 C 7.626736 8.579268 7.671800 7.664878 7.072768 33 H 8.579227 9.563150 8.572147 8.565954 8.129527 34 H 7.664917 8.566017 7.659293 7.857899 7.096547 35 H 7.671859 8.572275 7.871436 7.659260 6.727120 16 17 18 19 20 16 H 0.000000 17 H 1.795949 0.000000 18 H 1.786154 1.795896 0.000000 19 C 3.165567 3.046970 3.912974 0.000000 20 H 3.379837 2.744123 4.048835 1.098740 0.000000 21 H 3.006739 3.395576 4.199316 1.098249 1.796197 22 H 4.195239 4.048628 4.798428 1.098390 1.795727 23 P 6.210007 7.259962 6.166391 6.230013 7.258106 24 C 7.755551 8.630654 7.720347 7.100389 8.149354 25 H 8.645076 9.607484 8.613583 8.146975 9.205785 26 H 7.976363 8.645111 7.738702 7.162209 8.155633 27 H 7.738254 8.613118 7.907363 6.742126 7.809818 28 C 7.162873 8.147628 6.743090 7.682563 8.627566 29 H 7.379504 8.142957 6.731789 7.744908 8.636189 30 H 8.156254 9.206399 7.810763 8.627508 9.605283 31 H 6.745075 7.813113 6.286718 7.719103 8.613186 32 C 6.754821 8.129120 7.089846 7.070629 8.125799 33 H 7.829262 9.193146 8.094636 8.124803 9.187987 34 H 6.709405 8.102102 7.280641 6.716378 7.791252 35 H 6.309373 7.804004 6.675508 7.106127 8.109368 21 22 23 24 25 21 H 0.000000 22 H 1.785785 0.000000 23 P 6.199355 6.167504 0.000000 24 C 7.152428 6.746405 1.914672 0.000000 25 H 8.142240 7.812252 2.532845 1.098821 0.000000 26 H 7.378793 6.744163 2.493399 1.098293 1.795945 27 H 6.730710 6.285629 2.492171 1.098436 1.795901 28 C 7.745066 7.718809 1.914633 2.938525 3.047040 29 H 7.959910 7.730771 2.493240 3.172013 3.395608 30 H 8.636274 8.612835 2.533512 3.042694 2.744218 31 H 7.731301 7.909217 2.491373 3.911838 4.048709 32 C 6.744981 7.094274 1.914790 2.933557 3.025575 33 H 7.816393 8.094738 2.533055 3.030613 2.714181 34 H 6.288905 6.674499 2.493045 3.171294 3.373475 35 H 6.714138 7.296551 2.493303 3.908034 4.028859 26 27 28 29 30 26 H 0.000000 27 H 1.786152 0.000000 28 C 3.165337 3.912962 0.000000 29 H 3.006392 4.199151 1.098249 0.000000 30 H 3.379604 4.048892 1.098740 1.796196 0.000000 31 H 4.195030 4.798461 1.098389 1.785784 1.795730 32 C 3.907460 3.175594 2.932855 3.907699 3.030972 33 H 4.030173 3.387016 3.037396 4.038776 2.727467 34 H 4.203337 3.021729 3.908341 4.796181 4.037445 35 H 4.794257 4.205290 3.161764 4.193348 3.369297 31 32 33 34 35 31 H 0.000000 32 C 3.167604 0.000000 33 H 3.388214 1.098629 0.000000 34 H 4.195685 1.098263 1.795575 0.000000 35 H 3.003528 1.098333 1.795520 1.785643 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000001 0.000069 -0.000003 2 6 0 -0.052919 0.634772 1.949576 3 8 0 -0.088877 1.005681 3.092839 4 6 0 0.052988 -0.634608 -1.949588 5 8 0 0.089035 -1.005493 -3.092855 6 6 0 0.053818 1.949927 -0.634630 7 8 0 0.090713 3.092502 -1.007870 8 6 0 -0.053876 -1.949757 0.634702 9 8 0 -0.090841 -3.092298 1.008053 10 15 0 -2.546233 0.016380 -0.030881 11 6 0 -3.431679 -0.718531 1.499587 12 1 0 -4.524209 -0.662260 1.398622 13 1 0 -3.125162 -1.767177 1.612357 14 1 0 -3.114089 -0.159922 2.390247 15 6 0 -3.441594 1.704279 -0.154415 16 1 0 -3.148609 2.189223 -1.095283 17 1 0 -4.533417 1.584019 -0.124991 18 1 0 -3.116861 2.334384 0.684679 19 6 0 -3.439746 -0.945700 -1.424388 20 1 0 -4.531873 -0.886413 -1.319634 21 1 0 -3.137461 -0.523451 -2.392107 22 1 0 -3.121446 -1.996109 -1.382134 23 15 0 2.546224 -0.016431 0.030835 24 6 0 3.441282 -1.704531 0.153950 25 1 0 4.533124 -1.584486 0.124318 26 1 0 3.148402 -2.189526 1.094827 27 1 0 3.116249 -2.334482 -0.685144 28 6 0 3.439929 0.945055 1.424628 29 1 0 3.137611 0.522501 2.392203 30 1 0 4.532044 0.885638 1.319819 31 1 0 3.121783 1.995525 1.382762 32 6 0 3.431793 0.718665 -1.499466 33 1 0 4.524315 0.662247 -1.398473 34 1 0 3.114172 0.160224 -2.390219 35 1 0 3.125396 1.767366 -1.612086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4313826 0.2428342 0.2428103 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1232.0000726267 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10149. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574782688 A.U. after 14 cycles Convg = 0.8115D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10149. 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 -0.000000384 -0.000000213 -0.000000020 2 6 0.001636776 -0.000010354 -0.000186831 3 8 -0.001675409 0.000038738 0.000020254 4 6 -0.001638840 0.000010528 0.000187944 5 8 0.001677632 -0.000039015 -0.000020333 6 6 -0.000025506 0.001475827 -0.000034359 7 8 -0.000019011 -0.001443433 -0.000008100 8 6 0.000026147 -0.001468422 0.000034281 9 8 0.000019033 0.001435496 0.000007966 10 15 -0.000211985 0.000069643 0.000338903 11 6 -0.000027025 0.000086082 -0.000192130 12 1 0.000059853 0.000013727 0.000117890 13 1 0.000033427 -0.000002934 -0.000032471 14 1 -0.000085035 -0.000004842 0.000043776 15 6 -0.000020021 0.000018156 0.000049328 16 1 0.000013574 0.000024002 -0.000035342 17 1 0.000074000 -0.000038511 -0.000008544 18 1 -0.000000989 -0.000014498 -0.000017883 19 6 0.000020648 -0.000010233 -0.000091103 20 1 -0.000020082 -0.000096181 0.000092229 21 1 0.000007493 -0.000052500 0.000033223 22 1 0.000034875 0.000066905 -0.000086920 23 15 0.000211530 -0.000060666 -0.000341234 24 6 0.000017679 -0.000017928 -0.000049658 25 1 -0.000073608 0.000038567 0.000009292 26 1 -0.000012239 -0.000024978 0.000035467 27 1 0.000001378 0.000012867 0.000017961 28 6 -0.000019626 0.000007929 0.000092352 29 1 -0.000008280 0.000052349 -0.000033264 30 1 0.000020295 0.000095649 -0.000092471 31 1 -0.000034929 -0.000067498 0.000086879 32 6 0.000025549 -0.000088641 0.000190965 33 1 -0.000059978 -0.000014722 -0.000116526 34 1 0.000086380 0.000003644 -0.000043151 35 1 -0.000033322 0.000005462 0.000031631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677632 RMS 0.000437905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001678084 RMS 0.000235484 Search for a local minimum. Step number 24 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 17 18 19 20 21 22 14 24 23 Trust test=-1.09D+00 RLast= 7.50D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88256. Iteration 1 RMS(Cart)= 0.00754150 RMS(Int)= 0.00002678 Iteration 2 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87579 0.00004 0.00001 0.00000 0.00001 3.87579 R2 3.87578 0.00004 0.00001 0.00000 0.00001 3.87579 R3 3.87629 -0.00003 0.00006 0.00000 0.00006 3.87634 R4 3.87628 -0.00003 0.00005 0.00000 0.00005 3.87633 R5 4.81213 0.00021 0.00090 0.00000 0.00090 4.81304 R6 4.81212 0.00021 0.00091 0.00000 0.00091 4.81303 R7 2.27232 0.00168 0.00156 0.00000 0.00156 2.27389 R8 2.27232 0.00168 0.00157 0.00000 0.00157 2.27389 R9 2.27251 0.00144 0.00133 0.00000 0.00133 2.27383 R10 2.27251 0.00144 0.00132 0.00000 0.00132 2.27383 R11 3.61844 0.00002 0.00059 0.00000 0.00059 3.61903 R12 3.61819 -0.00001 -0.00014 0.00000 -0.00014 3.61805 R13 3.61813 0.00000 0.00022 0.00000 0.00022 3.61835 R14 2.07610 0.00012 0.00001 0.00000 0.00001 2.07611 R15 2.07554 0.00001 -0.00004 0.00000 -0.00004 2.07551 R16 2.07542 0.00007 -0.00006 0.00000 -0.00006 2.07536 R17 2.07547 0.00001 -0.00005 0.00000 -0.00005 2.07542 R18 2.07647 -0.00001 -0.00003 0.00000 -0.00003 2.07644 R19 2.07574 0.00000 -0.00009 0.00000 -0.00009 2.07565 R20 2.07632 0.00009 -0.00007 0.00000 -0.00007 2.07625 R21 2.07539 0.00003 -0.00008 0.00000 -0.00008 2.07531 R22 2.07566 0.00010 -0.00009 0.00000 -0.00009 2.07557 R23 3.61821 -0.00001 -0.00015 0.00000 -0.00015 3.61806 R24 3.61813 0.00000 0.00022 0.00000 0.00022 3.61835 R25 3.61843 0.00002 0.00059 0.00000 0.00059 3.61902 R26 2.07647 -0.00001 -0.00003 0.00000 -0.00003 2.07645 R27 2.07547 0.00001 -0.00005 0.00000 -0.00005 2.07542 R28 2.07574 0.00000 -0.00009 0.00000 -0.00009 2.07565 R29 2.07539 0.00003 -0.00008 0.00000 -0.00008 2.07531 R30 2.07632 0.00009 -0.00007 0.00000 -0.00007 2.07624 R31 2.07565 0.00010 -0.00009 0.00000 -0.00009 2.07557 R32 2.07611 0.00012 0.00001 0.00000 0.00001 2.07612 R33 2.07542 0.00007 -0.00006 0.00000 -0.00006 2.07536 R34 2.07555 0.00000 -0.00004 0.00000 -0.00004 2.07551 A1 1.57140 -0.00001 0.00004 0.00000 0.00004 1.57144 A2 1.57015 0.00001 -0.00004 0.00000 -0.00004 1.57012 A3 1.55454 0.00031 0.00023 0.00000 0.00023 1.55477 A4 1.58709 -0.00031 -0.00022 0.00000 -0.00022 1.58687 A5 1.57018 0.00001 -0.00004 0.00000 -0.00004 1.57015 A6 1.57145 -0.00001 0.00004 0.00000 0.00004 1.57149 A7 1.58709 -0.00031 -0.00023 0.00000 -0.00023 1.58686 A8 1.55447 0.00032 0.00022 0.00000 0.00022 1.55468 A9 1.58719 0.00007 0.00021 0.00000 0.00021 1.58740 A10 1.55447 -0.00007 -0.00021 0.00000 -0.00021 1.55425 A11 1.55437 -0.00007 -0.00021 0.00000 -0.00021 1.55416 A12 1.58715 0.00007 0.00021 0.00000 0.00021 1.58737 A13 2.03782 0.00001 -0.00060 0.00000 -0.00060 2.03722 A14 2.06465 0.00002 0.00021 0.00000 0.00021 2.06486 A15 2.06262 -0.00009 0.00122 0.00000 0.00122 2.06385 A16 1.74536 0.00004 -0.00130 0.00000 -0.00130 1.74405 A17 1.74475 0.00005 -0.00010 0.00000 -0.00010 1.74465 A18 1.74953 -0.00001 0.00031 0.00000 0.00031 1.74984 A19 1.94630 -0.00006 -0.00135 0.00000 -0.00135 1.94496 A20 1.89596 -0.00007 0.00073 0.00000 0.00073 1.89669 A21 1.89575 0.00009 0.00040 0.00000 0.00040 1.89615 A22 1.91332 0.00003 0.00038 0.00000 0.00038 1.91370 A23 1.91351 -0.00001 -0.00017 0.00000 -0.00017 1.91334 A24 1.89827 0.00001 0.00004 0.00000 0.00004 1.89831 A25 1.89629 -0.00011 0.00027 0.00000 0.00027 1.89656 A26 1.94598 0.00005 -0.00075 0.00000 -0.00075 1.94523 A27 1.89459 0.00003 -0.00010 0.00000 -0.00010 1.89449 A28 1.91381 -0.00001 0.00026 0.00000 0.00026 1.91408 A29 1.89891 0.00001 0.00017 0.00000 0.00017 1.89908 A30 1.91354 0.00002 0.00017 0.00000 0.00017 1.91371 A31 1.94697 -0.00003 -0.00109 0.00000 -0.00109 1.94588 A32 1.89618 0.00000 0.00047 0.00000 0.00047 1.89665 A33 1.89368 -0.00002 0.00054 0.00000 0.00054 1.89422 A34 1.91436 -0.00002 -0.00009 0.00000 -0.00009 1.91428 A35 1.91344 0.00007 0.00003 0.00000 0.00003 1.91347 A36 1.89844 0.00001 0.00018 0.00000 0.00018 1.89862 A37 2.06453 0.00002 0.00020 0.00000 0.00020 2.06474 A38 2.06269 -0.00009 0.00125 0.00000 0.00125 2.06393 A39 2.03787 0.00001 -0.00061 0.00000 -0.00061 2.03727 A40 1.74948 -0.00001 0.00031 0.00000 0.00031 1.74979 A41 1.74534 0.00004 -0.00130 0.00000 -0.00130 1.74404 A42 1.74480 0.00005 -0.00011 0.00000 -0.00011 1.74469 A43 1.94599 0.00005 -0.00076 0.00000 -0.00076 1.94523 A44 1.89627 -0.00010 0.00028 0.00000 0.00028 1.89655 A45 1.89461 0.00003 -0.00011 0.00000 -0.00011 1.89450 A46 1.91380 -0.00001 0.00026 0.00000 0.00026 1.91407 A47 1.91355 0.00002 0.00017 0.00000 0.00017 1.91372 A48 1.89890 0.00001 0.00017 0.00000 0.00017 1.89908 A49 1.89615 0.00000 0.00049 0.00000 0.00049 1.89664 A50 1.94697 -0.00003 -0.00110 0.00000 -0.00110 1.94587 A51 1.89370 -0.00002 0.00053 0.00000 0.00053 1.89423 A52 1.91436 -0.00002 -0.00009 0.00000 -0.00009 1.91427 A53 1.89844 0.00001 0.00018 0.00000 0.00018 1.89862 A54 1.91345 0.00007 0.00003 0.00000 0.00003 1.91347 A55 1.94629 -0.00005 -0.00134 0.00000 -0.00134 1.94495 A56 1.89572 0.00010 0.00040 0.00000 0.00040 1.89612 A57 1.89598 -0.00007 0.00072 0.00000 0.00072 1.89671 A58 1.91351 -0.00001 -0.00017 0.00000 -0.00017 1.91334 A59 1.91333 0.00003 0.00038 0.00000 0.00038 1.91370 A60 1.89828 0.00001 0.00005 0.00000 0.00005 1.89832 A61 3.13750 0.00002 -0.00014 0.00000 -0.00014 3.13736 A62 3.14572 -0.00002 0.00014 0.00000 0.00014 3.14587 A63 3.14603 -0.00005 0.00014 0.00000 0.00014 3.14617 A64 3.13713 0.00005 -0.00014 0.00000 -0.00014 3.13699 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14025 0.00000 0.00007 0.00000 0.00007 3.14032 A69 3.14020 0.00000 0.00007 0.00000 0.00007 3.14028 A70 3.14305 0.00002 -0.00004 0.00000 -0.00004 3.14300 A71 3.14309 0.00002 -0.00004 0.00000 -0.00004 3.14304 D1 -0.76247 -0.00002 0.00771 0.00000 0.00771 -0.75476 D2 1.32311 0.00006 0.00548 0.00000 0.00548 1.32859 D3 -2.84539 -0.00002 0.00731 0.00000 0.00731 -2.83808 D4 2.37913 -0.00002 0.00770 0.00000 0.00770 2.38684 D5 -1.81847 0.00006 0.00548 0.00000 0.00548 -1.81299 D6 0.29621 -0.00002 0.00731 0.00000 0.00731 0.30353 D7 -2.33360 -0.00002 0.00767 0.00000 0.00767 -2.32593 D8 -0.24802 0.00006 0.00544 0.00000 0.00544 -0.24258 D9 1.86666 -0.00002 0.00728 0.00000 0.00728 1.87394 D10 0.80795 -0.00002 0.00767 0.00000 0.00767 0.81562 D11 2.89353 0.00006 0.00544 0.00000 0.00544 2.89897 D12 -1.27497 -0.00002 0.00728 0.00000 0.00728 -1.26769 D13 1.05625 -0.00008 0.00219 0.00000 0.00219 1.05844 D14 -1.05832 0.00000 0.00035 0.00000 0.00035 -1.05797 D15 -3.14145 0.00000 -0.00005 0.00000 -0.00005 -3.14150 D16 -3.14134 0.00000 -0.00003 0.00000 -0.00003 -3.14137 D17 1.02728 0.00008 -0.00187 0.00000 -0.00187 1.02541 D18 -1.05585 0.00008 -0.00227 0.00000 -0.00227 -1.05812 D19 -1.02664 -0.00008 0.00180 0.00000 0.00180 -1.02484 D20 -3.14121 0.00000 -0.00005 0.00000 -0.00005 -3.14125 D21 1.05884 0.00000 -0.00044 0.00000 -0.00044 1.05840 D22 1.81873 -0.00006 -0.00552 0.00000 -0.00552 1.81321 D23 -0.29585 0.00002 -0.00736 0.00000 -0.00736 -0.30320 D24 -2.37895 0.00002 -0.00775 0.00000 -0.00775 -2.38670 D25 -1.32288 -0.00006 -0.00551 0.00000 -0.00551 -1.32839 D26 2.84573 0.00002 -0.00736 0.00000 -0.00736 2.83838 D27 0.76263 0.00002 -0.00775 0.00000 -0.00775 0.75488 D28 -2.89333 -0.00006 -0.00548 0.00000 -0.00548 -2.89881 D29 1.27528 0.00002 -0.00732 0.00000 -0.00732 1.26796 D30 -0.80782 0.00002 -0.00771 0.00000 -0.00771 -0.81553 D31 0.24831 -0.00006 -0.00548 0.00000 -0.00548 0.24283 D32 -1.86627 0.00002 -0.00732 0.00000 -0.00732 -1.87359 D33 2.33382 0.00002 -0.00771 0.00000 -0.00771 2.32610 D34 3.13531 0.00008 -0.00849 0.00000 -0.00849 3.12682 D35 -1.03737 0.00004 -0.00838 0.00000 -0.00838 -1.04576 D36 1.02471 0.00007 -0.00769 0.00000 -0.00769 1.01701 D37 0.88556 0.00003 -0.00736 0.00000 -0.00736 0.87819 D38 2.99606 -0.00002 -0.00726 0.00000 -0.00726 2.98880 D39 -1.22505 0.00002 -0.00656 0.00000 -0.00656 -1.23161 D40 -0.90120 0.00001 -0.00738 0.00000 -0.00738 -0.90858 D41 1.20930 -0.00003 -0.00727 0.00000 -0.00727 1.20203 D42 -3.01180 0.00000 -0.00658 0.00000 -0.00658 -3.01838 D43 1.06378 -0.00006 0.01222 0.00000 0.01222 1.07600 D44 -3.10827 -0.00011 0.01225 0.00000 0.01225 -3.09602 D45 -0.99860 -0.00004 0.01192 0.00000 0.01192 -0.98667 D46 -2.98729 -0.00001 0.01051 0.00000 0.01051 -2.97678 D47 -0.87616 -0.00006 0.01055 0.00000 0.01055 -0.86561 D48 1.23352 0.00002 0.01022 0.00000 0.01022 1.24373 D49 -1.20446 0.00005 0.01019 0.00000 0.01019 -1.19427 D50 0.90668 0.00000 0.01022 0.00000 0.01022 0.91689 D51 3.01635 0.00008 0.00989 0.00000 0.00989 3.02624 D52 3.11730 0.00005 -0.00050 0.00000 -0.00050 3.11680 D53 -1.05352 -0.00001 -0.00098 0.00000 -0.00098 -1.05450 D54 1.00774 -0.00001 -0.00020 0.00000 -0.00020 1.00753 D55 0.88698 0.00005 -0.00041 0.00000 -0.00041 0.88656 D56 2.99935 0.00000 -0.00090 0.00000 -0.00090 2.99845 D57 -1.22259 0.00000 -0.00012 0.00000 -0.00012 -1.22271 D58 -0.89635 0.00000 0.00089 0.00000 0.00089 -0.89546 D59 1.21602 -0.00005 0.00041 0.00000 0.00041 1.21643 D60 -3.00592 -0.00005 0.00119 0.00000 0.00119 -3.00473 D61 3.10804 0.00011 -0.01236 0.00000 -0.01236 3.09569 D62 -1.06403 0.00006 -0.01232 0.00000 -0.01232 -1.07635 D63 0.99835 0.00004 -0.01202 0.00000 -0.01202 0.98632 D64 -0.90693 0.00000 -0.01030 0.00000 -0.01030 -0.91723 D65 1.20418 -0.00005 -0.01027 0.00000 -0.01027 1.19391 D66 -3.01663 -0.00008 -0.00996 0.00000 -0.00996 -3.02660 D67 0.87594 0.00006 -0.01064 0.00000 -0.01064 0.86531 D68 2.98705 0.00001 -0.01060 0.00000 -0.01060 2.97645 D69 -1.23376 -0.00002 -0.01030 0.00000 -0.01030 -1.24406 D70 1.05347 0.00001 0.00092 0.00000 0.00092 1.05439 D71 -3.11736 -0.00004 0.00044 0.00000 0.00044 -3.11693 D72 -1.00778 0.00001 0.00013 0.00000 0.00013 -1.00764 D73 -1.21592 0.00005 -0.00047 0.00000 -0.00047 -1.21639 D74 0.89643 0.00000 -0.00096 0.00000 -0.00096 0.89548 D75 3.00602 0.00005 -0.00126 0.00000 -0.00126 3.00476 D76 -2.99924 0.00000 0.00083 0.00000 0.00083 -2.99840 D77 -0.88689 -0.00005 0.00035 0.00000 0.00035 -0.88653 D78 1.22270 0.00000 0.00005 0.00000 0.00005 1.22275 D79 -3.13529 -0.00009 0.00859 0.00000 0.00859 -3.12670 D80 -1.02472 -0.00007 0.00780 0.00000 0.00780 -1.01692 D81 1.03737 -0.00004 0.00849 0.00000 0.00849 1.04586 D82 -0.88565 -0.00003 0.00744 0.00000 0.00744 -0.87821 D83 1.22492 -0.00001 0.00665 0.00000 0.00665 1.23157 D84 -2.99618 0.00002 0.00734 0.00000 0.00734 -2.98883 D85 0.90106 -0.00001 0.00746 0.00000 0.00746 0.90852 D86 3.01164 0.00000 0.00666 0.00000 0.00666 3.01830 D87 -1.20946 0.00003 0.00736 0.00000 0.00736 -1.20211 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.027236 0.001800 NO RMS Displacement 0.007542 0.001200 NO Predicted change in Energy=-2.439169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021345 1.340289 0.000004 2 6 0 -3.071677 1.377141 0.036179 3 8 0 -4.274461 1.399964 0.062498 4 6 0 1.028985 1.303417 -0.036245 5 8 0 2.231768 1.280571 -0.062655 6 6 0 -1.057534 -0.710341 -0.036363 7 8 0 -1.077462 -1.913137 -0.063200 8 6 0 -0.985242 3.390914 0.036426 9 8 0 -0.965430 4.593711 0.063331 10 15 0 -1.017295 1.337357 2.546948 11 6 0 -2.240651 2.530508 3.411487 12 1 0 -2.177021 2.447803 4.505152 13 1 0 -2.005393 3.558492 3.104586 14 1 0 -3.259768 2.287869 3.081879 15 6 0 -1.449513 -0.292577 3.453673 16 1 0 -0.704942 -1.053293 3.183287 17 1 0 -1.459196 -0.155610 4.543866 18 1 0 -2.438692 -0.629085 3.114933 19 6 0 0.602548 1.811392 3.451197 20 1 0 0.473212 1.798069 4.542179 21 1 0 1.387346 1.099256 3.163083 22 1 0 0.901598 2.817375 3.127276 23 15 0 -1.025270 1.343383 -2.546937 24 6 0 -0.592636 2.973394 -3.453335 25 1 0 -0.582566 2.836540 -4.543541 26 1 0 -1.337284 3.734108 -3.183149 27 1 0 0.396428 3.309839 -3.114199 28 6 0 -2.645140 0.869935 -3.451444 29 1 0 -3.429774 1.582232 -3.163281 30 1 0 -2.515684 0.883435 -4.542408 31 1 0 -2.944499 -0.136027 -3.127745 32 6 0 0.197940 0.150159 -3.411567 33 1 0 0.134418 0.233068 -4.505226 34 1 0 1.217064 0.392588 -3.081829 35 1 0 -0.037511 -0.877843 -3.104860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050982 0.000000 3 O 3.254264 1.203289 0.000000 4 C 2.050982 4.101964 5.305244 0.000000 5 O 3.254264 5.305244 6.508528 1.203289 0.000000 6 C 2.051272 2.901658 3.848608 2.899789 3.844987 7 O 3.254524 3.848727 4.605784 3.845005 4.598997 8 C 2.051266 2.899740 3.844935 2.901730 3.848703 9 O 3.254518 3.844910 4.598882 3.848850 4.605957 10 P 2.546950 3.244384 4.097017 3.295648 4.167692 11 C 3.813338 3.662453 4.078019 4.907456 5.799529 12 H 4.781060 4.681714 5.023385 5.675595 6.454820 13 H 3.940457 3.912847 4.366029 4.915041 5.759676 14 H 3.925099 3.184508 3.306756 5.393073 6.407785 15 C 3.844140 4.135050 4.727059 4.568333 5.328338 16 H 3.995327 4.627389 5.338469 4.350398 4.960577 17 H 4.803761 5.026794 5.516175 5.412691 6.075020 18 H 3.948430 3.728853 4.099323 5.068458 5.962973 19 C 3.843137 5.034962 5.952963 3.549949 3.909384 20 H 4.803605 5.748691 6.539605 4.638483 4.956290 21 H 3.983085 5.453223 6.462207 3.225803 3.339358 22 H 3.957187 5.236036 6.180090 3.509439 3.782430 23 P 2.546945 3.295665 4.167685 3.244247 4.096815 24 C 3.844005 4.568411 5.328472 4.134609 4.726481 25 H 4.803654 5.412888 6.075315 5.026259 5.515419 26 H 3.995328 4.350573 4.960793 4.627148 5.338113 27 H 3.948097 5.068329 5.962906 3.728226 4.098576 28 C 3.843232 3.550029 3.909400 5.034947 5.952877 29 H 3.983144 3.225963 3.339516 5.453130 6.462038 30 H 4.803673 4.638571 4.956336 5.748615 6.539435 31 H 3.957379 3.509455 3.782291 5.236216 6.180232 32 C 3.813382 4.907427 5.799441 3.662437 4.077928 33 H 4.781090 5.675589 6.454763 4.681633 5.023203 34 H 3.925086 5.393015 6.407687 3.184426 3.306592 35 H 3.940586 4.915002 5.759541 3.913017 4.366164 6 7 8 9 10 6 C 0.000000 7 O 1.203261 0.000000 8 C 4.102537 5.305788 0.000000 9 O 5.305788 6.509042 1.203261 0.000000 10 P 3.296693 4.169197 3.243585 4.095715 0.000000 11 C 4.877554 5.759552 3.702349 4.134385 1.915108 12 H 5.643801 6.410668 4.720097 5.079630 2.532315 13 H 5.383951 6.390199 3.237653 3.376748 2.494141 14 H 4.854125 5.683522 3.957899 4.437626 2.493654 15 C 3.536739 3.890119 5.045912 5.966956 1.914588 16 H 3.257005 3.379020 5.452731 6.456828 2.493531 17 H 4.631151 4.945673 5.754953 6.547904 2.532175 18 H 3.441638 3.688125 5.267838 6.225783 2.491962 19 C 4.612817 5.389391 4.083703 4.655909 1.914749 20 H 5.440436 6.114503 4.996604 5.472237 2.532748 21 H 4.414582 5.055560 4.544982 5.230223 2.493715 22 H 5.127533 6.039334 3.666397 4.003613 2.491864 23 P 3.243733 4.095924 3.296626 4.169138 5.093895 24 C 5.045962 5.967098 3.536509 3.889903 6.233808 25 H 5.755051 6.548115 4.630936 4.945453 7.260274 26 H 5.452857 6.457009 3.256896 3.378879 6.219391 27 H 5.267725 6.225788 3.441224 3.687775 6.159374 28 C 4.084182 4.656534 4.612573 5.389024 6.232902 29 H 4.545441 5.230820 4.414203 5.055000 6.203768 30 H 4.997076 5.472898 5.440168 6.114105 7.260179 31 H 3.667032 4.004421 5.127375 6.039049 6.171477 32 C 3.702523 4.134659 4.877609 5.759645 6.195978 33 H 4.720329 5.080004 5.643778 6.410662 7.230425 34 H 3.957917 4.437718 4.854237 5.683727 6.129280 35 H 3.237928 3.377134 5.384065 6.390334 6.148985 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.098311 1.795737 0.000000 14 H 1.098232 1.795447 1.785625 0.000000 15 C 2.932147 3.023998 3.906610 3.173949 0.000000 16 H 3.905650 4.021445 4.792278 4.207229 1.098263 17 H 3.017977 2.700839 4.020499 3.368984 1.098806 18 H 3.179653 3.386506 4.209948 3.030492 1.098388 19 C 2.932999 3.040040 3.158141 3.909080 2.938987 20 H 3.029849 2.728967 3.362923 4.038257 3.041796 21 H 3.908011 4.040352 4.190698 4.797402 3.173234 22 H 3.168091 3.393084 3.000062 4.195165 3.912297 23 P 6.195904 7.230369 6.148744 6.129323 6.234072 24 C 7.073746 8.131670 6.733836 7.091725 7.688145 25 H 8.131751 9.196317 7.812778 8.100338 8.631245 26 H 6.764166 7.840262 6.325568 6.711045 7.763645 27 H 7.081393 8.088280 6.671121 7.266607 7.715040 28 C 7.072548 8.125037 7.114713 6.713614 7.103632 29 H 6.748393 7.818150 6.724627 6.287197 7.156844 30 H 8.127296 9.188052 8.117441 7.788187 8.152118 31 H 7.096997 8.094834 7.305706 6.673387 6.750893 32 C 7.626720 8.578698 7.676696 7.660965 7.074011 33 H 8.578667 9.562150 8.575924 8.561943 8.131986 34 H 7.660917 8.561893 7.660216 7.850185 7.091746 35 H 7.676813 8.576113 7.881043 7.660314 6.734288 16 17 18 19 20 16 H 0.000000 17 H 1.796082 0.000000 18 H 1.786201 1.795951 0.000000 19 C 3.160336 3.051854 3.913840 0.000000 20 H 3.371187 2.747921 4.050592 1.098702 0.000000 21 H 3.001924 3.403536 4.198577 1.098206 1.796075 22 H 4.191203 4.052002 4.799561 1.098344 1.795675 23 P 6.219496 7.260493 6.159965 6.232691 7.260010 24 C 7.763477 8.631154 7.715435 7.102907 8.151421 25 H 8.651569 9.607414 8.608600 8.146856 9.205617 26 H 7.990655 8.651678 7.740568 7.174561 8.167425 27 H 7.740043 8.608057 7.896526 6.737378 7.804580 28 C 7.175154 8.147588 6.738471 7.686369 8.630386 29 H 7.392538 8.142689 6.729646 7.750061 8.640254 30 H 8.167990 9.206311 7.805673 8.630307 9.607277 31 H 6.759151 7.814098 6.282514 7.723760 8.616799 32 C 6.764288 8.131944 7.081967 7.072548 8.127328 33 H 7.840438 9.196561 8.088945 8.124956 9.188010 34 H 6.710913 8.100254 7.266927 6.713499 7.788080 35 H 6.325902 7.813183 6.671835 7.115022 8.117792 21 22 23 24 25 21 H 0.000000 22 H 1.785824 0.000000 23 P 6.203599 6.171075 0.000000 24 C 7.156097 6.749928 1.914593 0.000000 25 H 8.141914 7.813101 2.532180 1.098808 0.000000 26 H 7.391936 6.758288 2.493529 1.098265 1.796078 27 H 6.728512 6.281221 2.491980 1.098388 1.795956 28 C 7.750194 7.723434 1.914749 2.938931 3.051954 29 H 7.966229 7.736761 2.493706 3.173140 3.403676 30 H 8.640302 8.616380 2.532744 3.041731 2.748012 31 H 7.737269 7.914566 2.491874 3.912259 4.052082 32 C 6.748444 7.096876 1.915101 2.932135 3.017814 33 H 7.818124 8.094584 2.532306 3.023982 2.700667 34 H 6.287074 6.673237 2.493628 3.173892 3.368704 35 H 6.725046 7.305894 2.494151 3.906613 4.020389 26 27 28 29 30 26 H 0.000000 27 H 1.786201 0.000000 28 C 3.160057 3.913822 0.000000 29 H 3.001580 4.198436 1.098205 0.000000 30 H 3.370839 4.050632 1.098701 1.796071 0.000000 31 H 4.190962 4.799581 1.098343 1.785824 1.795677 32 C 3.905609 3.179844 2.933049 3.908042 3.029893 33 H 4.021328 3.386758 3.040066 4.040363 2.728993 34 H 4.207222 3.030651 3.909104 4.797394 4.038270 35 H 4.792247 4.210115 3.158256 4.190803 3.363032 31 32 33 34 35 31 H 0.000000 32 C 3.168183 0.000000 33 H 3.393143 1.098634 0.000000 34 H 4.195253 1.098231 1.795446 0.000000 35 H 3.000233 1.098314 1.795746 1.785632 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 0.000067 -0.000026 2 6 0 -0.053249 1.426114 1.473094 3 8 0 -0.089593 2.261827 2.338060 4 6 0 0.053317 -1.425964 -1.473158 5 8 0 0.089753 -2.261660 -2.338138 6 6 0 0.054555 1.473445 -1.426174 7 8 0 0.092072 2.336731 -2.263530 8 6 0 -0.054616 -1.473246 1.426178 9 8 0 -0.092202 -2.336451 2.263616 10 15 0 -2.546699 0.000753 -0.035907 11 6 0 -3.431921 0.025259 1.662156 12 1 0 -4.524240 0.039223 1.545380 13 1 0 -3.132390 -0.867299 2.227760 14 1 0 -3.108471 0.918110 2.213799 15 6 0 -3.442190 1.458132 -0.896018 16 1 0 -3.158886 1.467745 -1.957069 17 1 0 -4.533616 1.368925 -0.805436 18 1 0 -3.108518 2.396050 -0.431872 19 6 0 -3.441928 -1.480565 -0.854763 20 1 0 -4.533765 -1.378928 -0.786146 21 1 0 -3.141007 -1.533750 -1.909596 22 1 0 -3.124659 -2.402778 -0.349567 23 15 0 2.546690 -0.000822 0.035882 24 6 0 3.441857 -1.458549 0.895749 25 1 0 4.533298 -1.369696 0.804974 26 1 0 3.158752 -1.468106 1.956856 27 1 0 3.107789 -2.396341 0.431635 28 6 0 3.442172 1.480102 0.855176 29 1 0 3.141201 1.533057 1.910006 30 1 0 4.533991 1.378254 0.786599 31 1 0 3.125123 2.402518 0.350215 32 6 0 3.432002 -0.025171 -1.662129 33 1 0 4.524314 -0.039357 -1.545286 34 1 0 3.108424 -0.917880 -2.213927 35 1 0 3.132664 0.867535 -2.227607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312891 0.2427196 0.2427012 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 119 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 119 basis functions, 350 primitive gaussians, 122 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1231.7698639169 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 30302801. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -764.574795099 A.U. after 14 cycles Convg = 0.8102D-08 -V/T = 2.0925 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 14710 LenC2= 1557 LenP2D= 10145. 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 -0.000000289 -0.000001403 -0.000000116 2 6 -0.000012771 -0.000061885 -0.000065551 3 8 0.000040303 0.000000741 -0.000035900 4 6 0.000012786 0.000061689 0.000066100 5 8 -0.000040670 -0.000000829 0.000036035 6 6 0.000024882 0.000058117 -0.000097123 7 8 0.000001752 0.000032588 0.000042731 8 6 -0.000024458 -0.000058189 0.000097022 9 8 -0.000001546 -0.000032525 -0.000042766 10 15 -0.000341677 0.000342498 -0.000073339 11 6 0.000074058 -0.000027798 -0.000107575 12 1 -0.000010712 0.000095639 0.000155348 13 1 0.000008152 0.000054130 -0.000011852 14 1 -0.000049069 -0.000060900 0.000057418 15 6 0.000113766 0.000001803 0.000025875 16 1 -0.000018805 -0.000064865 -0.000075707 17 1 0.000101483 -0.000073507 0.000023468 18 1 -0.000050875 -0.000012754 0.000034097 19 6 -0.000055894 -0.000100436 -0.000022534 20 1 0.000027077 -0.000073652 0.000087878 21 1 0.000027002 -0.000030006 -0.000034267 22 1 0.000040966 0.000093638 -0.000050670 23 15 0.000339805 -0.000332097 0.000072356 24 6 -0.000115129 -0.000001463 -0.000026838 25 1 -0.000101261 0.000073724 -0.000022690 26 1 0.000020221 0.000064215 0.000076344 27 1 0.000051291 0.000011666 -0.000035024 28 6 0.000057264 0.000096982 0.000023759 29 1 -0.000027164 0.000030140 0.000035017 30 1 -0.000026766 0.000073051 -0.000088349 31 1 -0.000041495 -0.000094121 0.000050248 32 6 -0.000075822 0.000024789 0.000106384 33 1 0.000010471 -0.000096508 -0.000153870 34 1 0.000050566 0.000059398 -0.000057339 35 1 -0.000007441 -0.000051868 0.000011429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342498 RMS 0.000088771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242762 RMS 0.000068836 Search for a local minimum. Step number 25 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 10 11 12 13 9 15 16 17 18 19 20 21 22 14 24 25 23 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00012772 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87579 -0.00003 0.00000 -0.00002 -0.00002 3.87578 R2 3.87579 -0.00003 0.00000 -0.00002 -0.00002 3.87578 R3 3.87634 -0.00009 0.00000 -0.00005 -0.00005 3.87630 R4 3.87633 -0.00009 0.00000 -0.00005 -0.00005 3.87629 R5 4.81304 0.00001 0.00000 0.00000 0.00000 4.81304 R6 4.81303 0.00001 0.00000 0.00000 0.00000 4.81303 R7 2.27389 -0.00004 0.00000 -0.00002 -0.00002 2.27387 R8 2.27389 -0.00004 0.00000 -0.00002 -0.00002 2.27387 R9 2.27383 -0.00003 0.00000 -0.00002 -0.00002 2.27382 R10 2.27383 -0.00003 0.00000 -0.00002 -0.00002 2.27382 R11 3.61903 0.00007 0.00000 0.00003 0.00003 3.61906 R12 3.61805 0.00010 0.00000 0.00005 0.00005 3.61810 R13 3.61835 -0.00001 0.00000 0.00000 0.00000 3.61835 R14 2.07611 0.00015 0.00000 0.00007 0.00007 2.07619 R15 2.07551 0.00006 0.00000 0.00003 0.00003 2.07554 R16 2.07536 0.00004 0.00000 0.00002 0.00002 2.07538 R17 2.07542 0.00005 0.00000 0.00002 0.00002 2.07544 R18 2.07644 0.00001 0.00000 0.00001 0.00001 2.07645 R19 2.07565 0.00004 0.00000 0.00002 0.00002 2.07567 R20 2.07625 0.00009 0.00000 0.00004 0.00004 2.07629 R21 2.07531 0.00005 0.00000 0.00002 0.00002 2.07533 R22 2.07557 0.00011 0.00000 0.00005 0.00005 2.07562 R23 3.61806 0.00010 0.00000 0.00005 0.00005 3.61811 R24 3.61835 -0.00001 0.00000 0.00000 0.00000 3.61835 R25 3.61902 0.00007 0.00000 0.00004 0.00004 3.61905 R26 2.07645 0.00001 0.00000 0.00001 0.00001 2.07645 R27 2.07542 0.00005 0.00000 0.00002 0.00002 2.07544 R28 2.07565 0.00004 0.00000 0.00002 0.00002 2.07567 R29 2.07531 0.00005 0.00000 0.00002 0.00002 2.07533 R30 2.07624 0.00009 0.00000 0.00004 0.00004 2.07629 R31 2.07557 0.00011 0.00000 0.00005 0.00005 2.07562 R32 2.07612 0.00014 0.00000 0.00007 0.00007 2.07619 R33 2.07536 0.00004 0.00000 0.00002 0.00002 2.07538 R34 2.07551 0.00006 0.00000 0.00003 0.00003 2.07554 A1 1.57144 -0.00001 0.00000 -0.00001 -0.00001 1.57143 A2 1.57012 0.00002 0.00000 0.00001 0.00001 1.57012 A3 1.55477 0.00024 0.00000 0.00012 0.00012 1.55489 A4 1.58687 -0.00024 0.00000 -0.00012 -0.00012 1.58675 A5 1.57015 0.00001 0.00000 0.00001 0.00001 1.57015 A6 1.57149 -0.00002 0.00000 -0.00001 -0.00001 1.57148 A7 1.58686 -0.00024 0.00000 -0.00012 -0.00012 1.58674 A8 1.55468 0.00024 0.00000 0.00012 0.00012 1.55481 A9 1.58740 0.00006 0.00000 0.00003 0.00003 1.58743 A10 1.55425 -0.00006 0.00000 -0.00003 -0.00003 1.55422 A11 1.55416 -0.00006 0.00000 -0.00003 -0.00003 1.55413 A12 1.58737 0.00006 0.00000 0.00003 0.00003 1.58740 A13 2.03722 0.00013 0.00000 0.00007 0.00007 2.03729 A14 2.06486 -0.00006 0.00000 -0.00003 -0.00003 2.06483 A15 2.06385 -0.00010 0.00000 -0.00005 -0.00005 2.06379 A16 1.74405 0.00001 0.00000 0.00001 0.00001 1.74406 A17 1.74465 0.00000 0.00000 0.00000 0.00000 1.74465 A18 1.74984 0.00003 0.00000 0.00002 0.00002 1.74986 A19 1.94496 0.00012 0.00000 0.00006 0.00006 1.94502 A20 1.89669 -0.00002 0.00000 -0.00001 -0.00001 1.89668 A21 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A22 1.91370 -0.00007 0.00000 -0.00003 -0.00003 1.91366 A23 1.91334 -0.00006 0.00000 -0.00003 -0.00003 1.91331 A24 1.89831 0.00002 0.00000 0.00001 0.00001 1.89832 A25 1.89656 -0.00001 0.00000 -0.00001 -0.00001 1.89655 A26 1.94523 0.00007 0.00000 0.00004 0.00004 1.94527 A27 1.89449 0.00003 0.00000 0.00001 0.00001 1.89450 A28 1.91408 -0.00004 0.00000 -0.00002 -0.00002 1.91406 A29 1.89908 -0.00003 0.00000 -0.00002 -0.00002 1.89906 A30 1.91371 -0.00002 0.00000 -0.00001 -0.00001 1.91370 A31 1.94588 0.00003 0.00000 0.00002 0.00002 1.94589 A32 1.89665 -0.00005 0.00000 -0.00002 -0.00002 1.89663 A33 1.89422 0.00001 0.00000 0.00001 0.00001 1.89423 A34 1.91428 -0.00002 0.00000 -0.00001 -0.00001 1.91427 A35 1.91347 0.00002 0.00000 0.00001 0.00001 1.91348 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 2.06474 -0.00006 0.00000 -0.00003 -0.00003 2.06471 A38 2.06393 -0.00011 0.00000 -0.00005 -0.00005 2.06388 A39 2.03727 0.00013 0.00000 0.00006 0.00006 2.03733 A40 1.74979 0.00003 0.00000 0.00002 0.00002 1.74981 A41 1.74404 0.00001 0.00000 0.00001 0.00001 1.74405 A42 1.74469 0.00000 0.00000 0.00000 0.00000 1.74469 A43 1.94523 0.00007 0.00000 0.00004 0.00004 1.94527 A44 1.89655 -0.00001 0.00000 -0.00001 -0.00001 1.89654 A45 1.89450 0.00002 0.00000 0.00001 0.00001 1.89452 A46 1.91407 -0.00004 0.00000 -0.00002 -0.00002 1.91405 A47 1.91372 -0.00002 0.00000 -0.00001 -0.00001 1.91371 A48 1.89908 -0.00003 0.00000 -0.00002 -0.00002 1.89906 A49 1.89664 -0.00005 0.00000 -0.00002 -0.00002 1.89662 A50 1.94587 0.00003 0.00000 0.00002 0.00002 1.94589 A51 1.89423 0.00001 0.00000 0.00001 0.00001 1.89424 A52 1.91427 -0.00002 0.00000 -0.00001 -0.00001 1.91426 A53 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A54 1.91347 0.00002 0.00000 0.00001 0.00001 1.91348 A55 1.94495 0.00012 0.00000 0.00006 0.00006 1.94501 A56 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A57 1.89671 -0.00002 0.00000 -0.00001 -0.00001 1.89670 A58 1.91334 -0.00006 0.00000 -0.00003 -0.00003 1.91331 A59 1.91370 -0.00007 0.00000 -0.00003 -0.00003 1.91367 A60 1.89832 0.00002 0.00000 0.00001 0.00001 1.89833 A61 3.13736 0.00008 0.00000 0.00004 0.00004 3.13740 A62 3.14587 -0.00008 0.00000 -0.00004 -0.00004 3.14583 A63 3.14617 -0.00010 0.00000 -0.00005 -0.00005 3.14612 A64 3.13699 0.00010 0.00000 0.00005 0.00005 3.13704 A65 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A66 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A67 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A68 3.14032 -0.00001 0.00000 -0.00001 -0.00001 3.14031 A69 3.14028 -0.00001 0.00000 -0.00001 -0.00001 3.14027 A70 3.14300 -0.00001 0.00000 0.00000 0.00000 3.14300 A71 3.14304 -0.00001 0.00000 0.00000 0.00000 3.14304 D1 -0.75476 -0.00005 0.00000 -0.00002 -0.00002 -0.75479 D2 1.32859 0.00004 0.00000 0.00002 0.00002 1.32861 D3 -2.83808 -0.00007 0.00000 -0.00003 -0.00003 -2.83811 D4 2.38684 -0.00005 0.00000 -0.00002 -0.00002 2.38682 D5 -1.81299 0.00004 0.00000 0.00002 0.00002 -1.81297 D6 0.30353 -0.00007 0.00000 -0.00003 -0.00003 0.30349 D7 -2.32593 -0.00003 0.00000 -0.00002 -0.00002 -2.32595 D8 -0.24258 0.00005 0.00000 0.00003 0.00003 -0.24255 D9 1.87394 -0.00006 0.00000 -0.00003 -0.00003 1.87391 D10 0.81562 -0.00003 0.00000 -0.00002 -0.00002 0.81560 D11 2.89897 0.00005 0.00000 0.00003 0.00003 2.89900 D12 -1.26769 -0.00006 0.00000 -0.00003 -0.00003 -1.26772 D13 1.05844 -0.00008 0.00000 -0.00004 -0.00004 1.05839 D14 -1.05797 0.00002 0.00000 0.00001 0.00001 -1.05796 D15 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D16 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D17 1.02541 0.00011 0.00000 0.00005 0.00005 1.02546 D18 -1.05812 0.00009 0.00000 0.00004 0.00004 -1.05808 D19 -1.02484 -0.00011 0.00000 -0.00005 -0.00005 -1.02490 D20 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14126 D21 1.05840 -0.00002 0.00000 -0.00001 -0.00001 1.05839 D22 1.81321 -0.00004 0.00000 -0.00002 -0.00002 1.81319 D23 -0.30320 0.00007 0.00000 0.00003 0.00003 -0.30317 D24 -2.38670 0.00005 0.00000 0.00002 0.00002 -2.38668 D25 -1.32839 -0.00004 0.00000 -0.00002 -0.00002 -1.32841 D26 2.83838 0.00007 0.00000 0.00003 0.00003 2.83841 D27 0.75488 0.00005 0.00000 0.00002 0.00002 0.75491 D28 -2.89881 -0.00005 0.00000 -0.00003 -0.00003 -2.89883 D29 1.26796 0.00006 0.00000 0.00003 0.00003 1.26799 D30 -0.81553 0.00003 0.00000 0.00002 0.00002 -0.81551 D31 0.24283 -0.00005 0.00000 -0.00003 -0.00003 0.24280 D32 -1.87359 0.00006 0.00000 0.00003 0.00003 -1.87356 D33 2.32610 0.00003 0.00000 0.00002 0.00002 2.32612 D34 3.12682 0.00006 0.00000 0.00003 0.00003 3.12685 D35 -1.04576 0.00005 0.00000 0.00002 0.00002 -1.04574 D36 1.01701 0.00006 0.00000 0.00003 0.00003 1.01704 D37 0.87819 0.00004 0.00000 0.00002 0.00002 0.87822 D38 2.98880 0.00003 0.00000 0.00001 0.00001 2.98882 D39 -1.23161 0.00004 0.00000 0.00002 0.00002 -1.23159 D40 -0.90858 0.00001 0.00000 0.00000 0.00000 -0.90857 D41 1.20203 -0.00001 0.00000 0.00000 0.00000 1.20203 D42 -3.01838 0.00001 0.00000 0.00000 0.00000 -3.01838 D43 1.07600 -0.00016 0.00000 -0.00008 -0.00008 1.07592 D44 -3.09602 -0.00017 0.00000 -0.00008 -0.00008 -3.09610 D45 -0.98667 -0.00013 0.00000 -0.00006 -0.00006 -0.98674 D46 -2.97678 -0.00002 0.00000 -0.00001 -0.00001 -2.97679 D47 -0.86561 -0.00002 0.00000 -0.00001 -0.00001 -0.86562 D48 1.24373 0.00001 0.00000 0.00001 0.00001 1.24374 D49 -1.19427 -0.00001 0.00000 0.00000 0.00000 -1.19428 D50 0.91689 -0.00002 0.00000 -0.00001 -0.00001 0.91689 D51 3.02624 0.00002 0.00000 0.00001 0.00001 3.02625 D52 3.11680 0.00012 0.00000 0.00006 0.00006 3.11686 D53 -1.05450 0.00009 0.00000 0.00004 0.00004 -1.05445 D54 1.00753 0.00006 0.00000 0.00003 0.00003 1.00757 D55 0.88656 0.00002 0.00000 0.00001 0.00001 0.88657 D56 2.99845 -0.00002 0.00000 -0.00001 -0.00001 2.99844 D57 -1.22271 -0.00004 0.00000 -0.00002 -0.00002 -1.22273 D58 -0.89546 0.00000 0.00000 0.00000 0.00000 -0.89546 D59 1.21643 -0.00004 0.00000 -0.00002 -0.00002 1.21641 D60 -3.00473 -0.00006 0.00000 -0.00003 -0.00003 -3.00476 D61 3.09569 0.00017 0.00000 0.00008 0.00008 3.09577 D62 -1.07635 0.00016 0.00000 0.00008 0.00008 -1.07627 D63 0.98632 0.00013 0.00000 0.00007 0.00007 0.98639 D64 -0.91723 0.00002 0.00000 0.00001 0.00001 -0.91723 D65 1.19391 0.00001 0.00000 0.00000 0.00000 1.19392 D66 -3.02660 -0.00002 0.00000 -0.00001 -0.00001 -3.02661 D67 0.86531 0.00002 0.00000 0.00001 0.00001 0.86532 D68 2.97645 0.00002 0.00000 0.00001 0.00001 2.97646 D69 -1.24406 -0.00001 0.00000 -0.00001 -0.00001 -1.24406 D70 1.05439 -0.00009 0.00000 -0.00004 -0.00004 1.05435 D71 -3.11693 -0.00012 0.00000 -0.00006 -0.00006 -3.11698 D72 -1.00764 -0.00006 0.00000 -0.00003 -0.00003 -1.00768 D73 -1.21639 0.00003 0.00000 0.00002 0.00002 -1.21637 D74 0.89548 0.00000 0.00000 0.00000 0.00000 0.89548 D75 3.00476 0.00006 0.00000 0.00003 0.00003 3.00479 D76 -2.99840 0.00002 0.00000 0.00001 0.00001 -2.99840 D77 -0.88653 -0.00002 0.00000 -0.00001 -0.00001 -0.88654 D78 1.22275 0.00004 0.00000 0.00002 0.00002 1.22277 D79 -3.12670 -0.00006 0.00000 -0.00003 -0.00003 -3.12673 D80 -1.01692 -0.00006 0.00000 -0.00003 -0.00003 -1.01695 D81 1.04586 -0.00005 0.00000 -0.00002 -0.00002 1.04584 D82 -0.87821 -0.00004 0.00000 -0.00002 -0.00002 -0.87823 D83 1.23157 -0.00004 0.00000 -0.00002 -0.00002 1.23155 D84 -2.98883 -0.00003 0.00000 -0.00001 -0.00001 -2.98885 D85 0.90852 -0.00001 0.00000 0.00000 0.00000 0.90851 D86 3.01830 0.00000 0.00000 0.00000 0.00000 3.01830 D87 -1.20211 0.00001 0.00000 0.00000 0.00000 -1.20210 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.941283D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.051 -DE/DX = 0.0 ! ! R2 R(1,4) 2.051 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0513 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.0513 -DE/DX = -0.0001 ! ! R5 R(1,10) 2.5469 -DE/DX = 0.0 ! ! R6 R(1,23) 2.5469 -DE/DX = 0.0 ! ! R7 R(2,3) 1.2033 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2033 -DE/DX = 0.0 ! ! R9 R(6,7) 1.2033 -DE/DX = 0.0 ! ! R10 R(8,9) 1.2033 -DE/DX = 0.0 ! ! R11 R(10,11) 1.9151 -DE/DX = 0.0001 ! ! R12 R(10,15) 1.9146 -DE/DX = 0.0001 ! ! R13 R(10,19) 1.9147 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0986 -DE/DX = 0.0001 ! ! R15 R(11,13) 1.0983 -DE/DX = 0.0001 ! ! R16 R(11,14) 1.0982 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0983 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0988 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0984 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0001 ! ! R21 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0983 -DE/DX = 0.0001 ! ! R23 R(23,24) 1.9146 -DE/DX = 0.0001 ! ! R24 R(23,28) 1.9147 -DE/DX = 0.0 ! ! R25 R(23,32) 1.9151 -DE/DX = 0.0001 ! ! R26 R(24,25) 1.0988 -DE/DX = 0.0 ! ! R27 R(24,26) 1.0983 -DE/DX = 0.0 ! ! R28 R(24,27) 1.0984 -DE/DX = 0.0 ! ! R29 R(28,29) 1.0982 -DE/DX = 0.0 ! ! R30 R(28,30) 1.0987 -DE/DX = 0.0001 ! ! R31 R(28,31) 1.0983 -DE/DX = 0.0001 ! ! R32 R(32,33) 1.0986 -DE/DX = 0.0001 ! ! R33 R(32,34) 1.0982 -DE/DX = 0.0 ! ! R34 R(32,35) 1.0983 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 90.0366 -DE/DX = 0.0 ! ! A2 A(2,1,8) 89.961 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.0816 -DE/DX = 0.0002 ! ! A4 A(2,1,23) 90.9211 -DE/DX = -0.0002 ! ! A5 A(4,1,6) 89.9628 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0396 -DE/DX = 0.0 ! ! A7 A(4,1,10) 90.9204 -DE/DX = -0.0002 ! ! A8 A(4,1,23) 89.0769 -DE/DX = 0.0002 ! ! A9 A(6,1,10) 90.9515 -DE/DX = 0.0001 ! ! A10 A(6,1,23) 89.0522 -DE/DX = -0.0001 ! ! A11 A(8,1,10) 89.047 -DE/DX = -0.0001 ! ! A12 A(8,1,23) 90.9494 -DE/DX = 0.0001 ! ! A13 A(1,10,11) 116.7242 -DE/DX = 0.0001 ! ! A14 A(1,10,15) 118.3077 -DE/DX = -0.0001 ! ! A15 A(1,10,19) 118.2496 -DE/DX = -0.0001 ! ! A16 A(11,10,15) 99.9269 -DE/DX = 0.0 ! ! A17 A(11,10,19) 99.9609 -DE/DX = 0.0 ! ! A18 A(15,10,19) 100.2585 -DE/DX = 0.0 ! ! A19 A(10,11,12) 111.4378 -DE/DX = 0.0001 ! ! A20 A(10,11,13) 108.6723 -DE/DX = 0.0 ! ! A21 A(10,11,14) 108.6412 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.6467 -DE/DX = -0.0001 ! ! A23 A(12,11,14) 109.6262 -DE/DX = -0.0001 ! ! A24 A(13,11,14) 108.7654 -DE/DX = 0.0 ! ! A25 A(10,15,16) 108.6647 -DE/DX = 0.0 ! ! A26 A(10,15,17) 111.4535 -DE/DX = 0.0001 ! ! A27 A(10,15,18) 108.5461 -DE/DX = 0.0 ! ! A28 A(16,15,17) 109.6685 -DE/DX = 0.0 ! ! A29 A(16,15,18) 108.8091 -DE/DX = 0.0 ! ! A30 A(17,15,18) 109.6474 -DE/DX = 0.0 ! ! A31 A(10,19,20) 111.4906 -DE/DX = 0.0 ! ! A32 A(10,19,21) 108.6702 -DE/DX = 0.0 ! ! A33 A(10,19,22) 108.5308 -DE/DX = 0.0 ! ! A34 A(20,19,21) 109.6799 -DE/DX = 0.0 ! ! A35 A(20,19,22) 109.6335 -DE/DX = 0.0 ! ! A36 A(21,19,22) 108.7828 -DE/DX = 0.0 ! ! A37 A(1,23,24) 118.3008 -DE/DX = -0.0001 ! ! A38 A(1,23,28) 118.2547 -DE/DX = -0.0001 ! ! A39 A(1,23,32) 116.7269 -DE/DX = 0.0001 ! ! A40 A(24,23,28) 100.2557 -DE/DX = 0.0 ! ! A41 A(24,23,32) 99.9264 -DE/DX = 0.0 ! ! A42 A(28,23,32) 99.9634 -DE/DX = 0.0 ! ! A43 A(23,24,25) 111.4535 -DE/DX = 0.0001 ! ! A44 A(23,24,26) 108.6641 -DE/DX = 0.0 ! ! A45 A(23,24,27) 108.5471 -DE/DX = 0.0 ! ! A46 A(25,24,26) 109.6679 -DE/DX = 0.0 ! ! A47 A(25,24,27) 109.6478 -DE/DX = 0.0 ! ! A48 A(26,24,27) 108.809 -DE/DX = 0.0 ! ! A49 A(23,28,29) 108.6696 -DE/DX = 0.0 ! ! A50 A(23,28,30) 111.4903 -DE/DX = 0.0 ! ! A51 A(23,28,31) 108.5315 -DE/DX = 0.0 ! ! A52 A(29,28,30) 109.6797 -DE/DX = 0.0 ! ! A53 A(29,28,31) 108.7829 -DE/DX = 0.0 ! ! A54 A(30,28,31) 109.6338 -DE/DX = 0.0 ! ! A55 A(23,32,33) 111.4375 -DE/DX = 0.0001 ! ! A56 A(23,32,34) 108.6398 -DE/DX = 0.0 ! ! A57 A(23,32,35) 108.6733 -DE/DX = 0.0 ! ! A58 A(33,32,34) 109.6261 -DE/DX = -0.0001 ! ! A59 A(33,32,35) 109.6472 -DE/DX = -0.0001 ! ! A60 A(34,32,35) 108.7659 -DE/DX = 0.0 ! ! A61 L(1,2,3,10,-1) 179.7574 -DE/DX = 0.0001 ! ! A62 L(1,4,5,10,-1) 180.2449 -DE/DX = -0.0001 ! ! A63 L(1,6,7,10,-1) 180.262 -DE/DX = -0.0001 ! ! A64 L(1,8,9,10,-1) 179.7362 -DE/DX = 0.0001 ! ! A65 L(2,1,4,6,-2) 179.998 -DE/DX = 0.0 ! ! A66 L(6,1,8,2,-2) 179.9985 -DE/DX = 0.0 ! ! A67 L(10,1,23,2,-2) 179.9963 -DE/DX = 0.0 ! ! A68 L(1,2,3,10,-2) 179.9269 -DE/DX = 0.0 ! ! A69 L(1,4,5,10,-2) 179.9245 -DE/DX = 0.0 ! ! A70 L(1,6,7,10,-2) 180.0809 -DE/DX = 0.0 ! ! A71 L(1,8,9,10,-2) 180.083 -DE/DX = 0.0 ! ! D1 D(2,1,10,11) -43.2448 -DE/DX = 0.0 ! ! D2 D(2,1,10,15) 76.1227 -DE/DX = 0.0 ! ! D3 D(2,1,10,19) -162.6098 -DE/DX = -0.0001 ! ! D4 D(4,1,10,11) 136.7558 -DE/DX = 0.0 ! ! D5 D(4,1,10,15) -103.8768 -DE/DX = 0.0 ! ! D6 D(4,1,10,19) 17.3908 -DE/DX = -0.0001 ! ! D7 D(6,1,10,11) -133.2661 -DE/DX = 0.0 ! ! D8 D(6,1,10,15) -13.8987 -DE/DX = 0.0001 ! ! D9 D(6,1,10,19) 107.3689 -DE/DX = -0.0001 ! ! D10 D(8,1,10,11) 46.7315 -DE/DX = 0.0 ! ! D11 D(8,1,10,15) 166.0989 -DE/DX = 0.0001 ! ! D12 D(8,1,10,19) -72.6335 -DE/DX = -0.0001 ! ! D13 D(11,10,23,24) 60.6439 -DE/DX = -0.0001 ! ! D14 D(11,10,23,28) -60.6175 -DE/DX = 0.0 ! ! D15 D(11,10,23,32) -179.9948 -DE/DX = 0.0 ! ! D16 D(15,10,23,24) -179.987 -DE/DX = 0.0 ! ! D17 D(15,10,23,28) 58.7516 -DE/DX = 0.0001 ! ! D18 D(15,10,23,32) -60.6257 -DE/DX = 0.0001 ! ! D19 D(19,10,23,24) -58.7192 -DE/DX = -0.0001 ! ! D20 D(19,10,23,28) -179.9806 -DE/DX = 0.0 ! ! D21 D(19,10,23,32) 60.6421 -DE/DX = 0.0 ! ! D22 D(2,1,23,24) 103.8893 -DE/DX = 0.0 ! ! D23 D(2,1,23,28) -17.3723 -DE/DX = 0.0001 ! ! D24 D(2,1,23,32) -136.7478 -DE/DX = 0.0 ! ! D25 D(4,1,23,24) -76.1113 -DE/DX = 0.0 ! ! D26 D(4,1,23,28) 162.6271 -DE/DX = 0.0001 ! ! D27 D(4,1,23,32) 43.2516 -DE/DX = 0.0 ! ! D28 D(6,1,23,24) -166.0894 -DE/DX = -0.0001 ! ! D29 D(6,1,23,28) 72.649 -DE/DX = 0.0001 ! ! D30 D(6,1,23,32) -46.7264 -DE/DX = 0.0 ! ! D31 D(8,1,23,24) 13.913 -DE/DX = -0.0001 ! ! D32 D(8,1,23,28) -107.3486 -DE/DX = 0.0001 ! ! D33 D(8,1,23,32) 133.276 -DE/DX = 0.0 ! ! D34 D(1,10,11,12) 179.1535 -DE/DX = 0.0001 ! ! D35 D(1,10,11,13) -59.9175 -DE/DX = 0.0 ! ! D36 D(1,10,11,14) 58.2706 -DE/DX = 0.0001 ! ! D37 D(15,10,11,12) 50.3168 -DE/DX = 0.0 ! ! D38 D(15,10,11,13) 171.2457 -DE/DX = 0.0 ! ! D39 D(15,10,11,14) -70.5662 -DE/DX = 0.0 ! ! D40 D(19,10,11,12) -52.0576 -DE/DX = 0.0 ! ! D41 D(19,10,11,13) 68.8713 -DE/DX = 0.0 ! ! D42 D(19,10,11,14) -172.9406 -DE/DX = 0.0 ! ! D43 D(1,10,15,16) 61.6503 -DE/DX = -0.0002 ! ! D44 D(1,10,15,17) -177.3887 -DE/DX = -0.0002 ! ! D45 D(1,10,15,18) -56.5322 -DE/DX = -0.0001 ! ! D46 D(11,10,15,16) -170.5569 -DE/DX = 0.0 ! ! D47 D(11,10,15,17) -49.5959 -DE/DX = 0.0 ! ! D48 D(11,10,15,18) 71.2606 -DE/DX = 0.0 ! ! D49 D(19,10,15,16) -68.4268 -DE/DX = 0.0 ! ! D50 D(19,10,15,17) 52.5342 -DE/DX = 0.0 ! ! D51 D(19,10,15,18) 173.3906 -DE/DX = 0.0 ! ! D52 D(1,10,19,20) 178.5797 -DE/DX = 0.0001 ! ! D53 D(1,10,19,21) -60.4181 -DE/DX = 0.0001 ! ! D54 D(1,10,19,22) 57.7274 -DE/DX = 0.0001 ! ! D55 D(11,10,19,20) 50.7963 -DE/DX = 0.0 ! ! D56 D(11,10,19,21) 171.7985 -DE/DX = 0.0 ! ! D57 D(11,10,19,22) -70.0559 -DE/DX = 0.0 ! ! D58 D(15,10,19,20) -51.306 -DE/DX = 0.0 ! ! D59 D(15,10,19,21) 69.6961 -DE/DX = 0.0 ! ! D60 D(15,10,19,22) -172.1583 -DE/DX = -0.0001 ! ! D61 D(1,23,24,25) 177.3697 -DE/DX = 0.0002 ! ! D62 D(1,23,24,26) -61.6705 -DE/DX = 0.0002 ! ! D63 D(1,23,24,27) 56.5121 -DE/DX = 0.0001 ! ! D64 D(28,23,24,25) -52.5536 -DE/DX = 0.0 ! ! D65 D(28,23,24,26) 68.4062 -DE/DX = 0.0 ! ! D66 D(28,23,24,27) -173.4112 -DE/DX = 0.0 ! ! D67 D(32,23,24,25) 49.5784 -DE/DX = 0.0 ! ! D68 D(32,23,24,26) 170.5381 -DE/DX = 0.0 ! ! D69 D(32,23,24,27) -71.2792 -DE/DX = 0.0 ! ! D70 D(1,23,28,29) 60.412 -DE/DX = -0.0001 ! ! D71 D(1,23,28,30) -178.5867 -DE/DX = -0.0001 ! ! D72 D(1,23,28,31) -57.7337 -DE/DX = -0.0001 ! ! D73 D(24,23,28,29) -69.6941 -DE/DX = 0.0 ! ! D74 D(24,23,28,30) 51.3071 -DE/DX = 0.0 ! ! D75 D(24,23,28,31) 172.1601 -DE/DX = 0.0001 ! ! D76 D(32,23,28,29) -171.7959 -DE/DX = 0.0 ! ! D77 D(32,23,28,30) -50.7946 -DE/DX = 0.0 ! ! D78 D(32,23,28,31) 70.0584 -DE/DX = 0.0 ! ! D79 D(1,23,32,33) -179.1467 -DE/DX = -0.0001 ! ! D80 D(1,23,32,34) -58.2651 -DE/DX = -0.0001 ! ! D81 D(1,23,32,35) 59.9234 -DE/DX = 0.0 ! ! D82 D(24,23,32,33) -50.3176 -DE/DX = 0.0 ! ! D83 D(24,23,32,34) 70.564 -DE/DX = 0.0 ! ! D84 D(24,23,32,35) -171.2475 -DE/DX = 0.0 ! ! D85 D(28,23,32,33) 52.0543 -DE/DX = 0.0 ! ! D86 D(28,23,32,34) 172.9359 -DE/DX = 0.0 ! ! D87 D(28,23,32,35) -68.8756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.021345 1.340289 0.000004 2 6 0 -3.071677 1.377141 0.036179 3 8 0 -4.274461 1.399964 0.062498 4 6 0 1.028985 1.303417 -0.036245 5 8 0 2.231768 1.280571 -0.062655 6 6 0 -1.057534 -0.710341 -0.036363 7 8 0 -1.077462 -1.913137 -0.063200 8 6 0 -0.985242 3.390914 0.036426 9 8 0 -0.965430 4.593711 0.063331 10 15 0 -1.017295 1.337357 2.546948 11 6 0 -2.240651 2.530508 3.411487 12 1 0 -2.177021 2.447803 4.505152 13 1 0 -2.005393 3.558492 3.104586 14 1 0 -3.259768 2.287869 3.081879 15 6 0 -1.449513 -0.292577 3.453673 16 1 0 -0.704942 -1.053293 3.183287 17 1 0 -1.459196 -0.155610 4.543866 18 1 0 -2.438692 -0.629085 3.114933 19 6 0 0.602548 1.811392 3.451197 20 1 0 0.473212 1.798069 4.542179 21 1 0 1.387346 1.099256 3.163083 22 1 0 0.901598 2.817375 3.127276 23 15 0 -1.025270 1.343383 -2.546937 24 6 0 -0.592636 2.973394 -3.453335 25 1 0 -0.582566 2.836540 -4.543541 26 1 0 -1.337284 3.734108 -3.183149 27 1 0 0.396428 3.309839 -3.114199 28 6 0 -2.645140 0.869935 -3.451444 29 1 0 -3.429774 1.582232 -3.163281 30 1 0 -2.515684 0.883435 -4.542408 31 1 0 -2.944499 -0.136027 -3.127745 32 6 0 0.197940 0.150159 -3.411567 33 1 0 0.134418 0.233068 -4.505226 34 1 0 1.217064 0.392588 -3.081829 35 1 0 -0.037511 -0.877843 -3.104860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.050982 0.000000 3 O 3.254264 1.203289 0.000000 4 C 2.050982 4.101964 5.305244 0.000000 5 O 3.254264 5.305244 6.508528 1.203289 0.000000 6 C 2.051272 2.901658 3.848608 2.899789 3.844987 7 O 3.254524 3.848727 4.605784 3.845005 4.598997 8 C 2.051266 2.899740 3.844935 2.901730 3.848703 9 O 3.254518 3.844910 4.598882 3.848850 4.605957 10 P 2.546950 3.244384 4.097017 3.295648 4.167692 11 C 3.813338 3.662453 4.078019 4.907456 5.799529 12 H 4.781060 4.681714 5.023385 5.675595 6.454820 13 H 3.940457 3.912847 4.366029 4.915041 5.759676 14 H 3.925099 3.184508 3.306756 5.393073 6.407785 15 C 3.844140 4.135050 4.727059 4.568333 5.328338 16 H 3.995327 4.627389 5.338469 4.350398 4.960577 17 H 4.803761 5.026794 5.516175 5.412691 6.075020 18 H 3.948430 3.728853 4.099323 5.068458 5.962973 19 C 3.843137 5.034962 5.952963 3.549949 3.909384 20 H 4.803605 5.748691 6.539605 4.638483 4.956290 21 H 3.983085 5.453223 6.462207 3.225803 3.339358 22 H 3.957187 5.236036 6.180090 3.509439 3.782430 23 P 2.546945 3.295665 4.167685 3.244247 4.096815 24 C 3.844005 4.568411 5.328472 4.134609 4.726481 25 H 4.803654 5.412888 6.075315 5.026259 5.515419 26 H 3.995328 4.350573 4.960793 4.627148 5.338113 27 H 3.948097 5.068329 5.962906 3.728226 4.098576 28 C 3.843232 3.550029 3.909400 5.034947 5.952877 29 H 3.983144 3.225963 3.339516 5.453130 6.462038 30 H 4.803673 4.638571 4.956336 5.748615 6.539435 31 H 3.957379 3.509455 3.782291 5.236216 6.180232 32 C 3.813382 4.907427 5.799441 3.662437 4.077928 33 H 4.781090 5.675589 6.454763 4.681633 5.023203 34 H 3.925086 5.393015 6.407687 3.184426 3.306592 35 H 3.940586 4.915002 5.759541 3.913017 4.366164 6 7 8 9 10 6 C 0.000000 7 O 1.203261 0.000000 8 C 4.102537 5.305788 0.000000 9 O 5.305788 6.509042 1.203261 0.000000 10 P 3.296693 4.169197 3.243585 4.095715 0.000000 11 C 4.877554 5.759552 3.702349 4.134385 1.915108 12 H 5.643801 6.410668 4.720097 5.079630 2.532315 13 H 5.383951 6.390199 3.237653 3.376748 2.494141 14 H 4.854125 5.683522 3.957899 4.437626 2.493654 15 C 3.536739 3.890119 5.045912 5.966956 1.914588 16 H 3.257005 3.379020 5.452731 6.456828 2.493531 17 H 4.631151 4.945673 5.754953 6.547904 2.532175 18 H 3.441638 3.688125 5.267838 6.225783 2.491962 19 C 4.612817 5.389391 4.083703 4.655909 1.914749 20 H 5.440436 6.114503 4.996604 5.472237 2.532748 21 H 4.414582 5.055560 4.544982 5.230223 2.493715 22 H 5.127533 6.039334 3.666397 4.003613 2.491864 23 P 3.243733 4.095924 3.296626 4.169138 5.093895 24 C 5.045962 5.967098 3.536509 3.889903 6.233808 25 H 5.755051 6.548115 4.630936 4.945453 7.260274 26 H 5.452857 6.457009 3.256896 3.378879 6.219391 27 H 5.267725 6.225788 3.441224 3.687775 6.159374 28 C 4.084182 4.656534 4.612573 5.389024 6.232902 29 H 4.545441 5.230820 4.414203 5.055000 6.203768 30 H 4.997076 5.472898 5.440168 6.114105 7.260179 31 H 3.667032 4.004421 5.127375 6.039049 6.171477 32 C 3.702523 4.134659 4.877609 5.759645 6.195978 33 H 4.720329 5.080004 5.643778 6.410662 7.230425 34 H 3.957917 4.437718 4.854237 5.683727 6.129280 35 H 3.237928 3.377134 5.384065 6.390334 6.148985 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.098311 1.795737 0.000000 14 H 1.098232 1.795447 1.785625 0.000000 15 C 2.932147 3.023998 3.906610 3.173949 0.000000 16 H 3.905650 4.021445 4.792278 4.207229 1.098263 17 H 3.017977 2.700839 4.020499 3.368984 1.098806 18 H 3.179653 3.386506 4.209948 3.030492 1.098388 19 C 2.932999 3.040040 3.158141 3.909080 2.938987 20 H 3.029849 2.728967 3.362923 4.038257 3.041796 21 H 3.908011 4.040352 4.190698 4.797402 3.173234 22 H 3.168091 3.393084 3.000062 4.195165 3.912297 23 P 6.195904 7.230369 6.148744 6.129323 6.234072 24 C 7.073746 8.131670 6.733836 7.091725 7.688145 25 H 8.131751 9.196317 7.812778 8.100338 8.631245 26 H 6.764166 7.840262 6.325568 6.711045 7.763645 27 H 7.081393 8.088280 6.671121 7.266607 7.715040 28 C 7.072548 8.125037 7.114713 6.713614 7.103632 29 H 6.748393 7.818150 6.724627 6.287197 7.156844 30 H 8.127296 9.188052 8.117441 7.788187 8.152118 31 H 7.096997 8.094834 7.305706 6.673387 6.750893 32 C 7.626720 8.578698 7.676696 7.660965 7.074011 33 H 8.578667 9.562150 8.575924 8.561943 8.131986 34 H 7.660917 8.561893 7.660216 7.850185 7.091746 35 H 7.676813 8.576113 7.881043 7.660314 6.734288 16 17 18 19 20 16 H 0.000000 17 H 1.796082 0.000000 18 H 1.786201 1.795951 0.000000 19 C 3.160336 3.051854 3.913840 0.000000 20 H 3.371187 2.747921 4.050592 1.098702 0.000000 21 H 3.001924 3.403536 4.198577 1.098206 1.796075 22 H 4.191203 4.052002 4.799561 1.098344 1.795675 23 P 6.219496 7.260493 6.159965 6.232691 7.260010 24 C 7.763477 8.631154 7.715435 7.102907 8.151421 25 H 8.651569 9.607414 8.608600 8.146856 9.205617 26 H 7.990655 8.651678 7.740568 7.174561 8.167425 27 H 7.740043 8.608057 7.896526 6.737378 7.804580 28 C 7.175154 8.147588 6.738471 7.686369 8.630386 29 H 7.392538 8.142689 6.729646 7.750061 8.640254 30 H 8.167990 9.206311 7.805673 8.630307 9.607277 31 H 6.759151 7.814098 6.282514 7.723760 8.616799 32 C 6.764288 8.131944 7.081967 7.072548 8.127328 33 H 7.840438 9.196561 8.088945 8.124956 9.188010 34 H 6.710913 8.100254 7.266927 6.713499 7.788080 35 H 6.325902 7.813183 6.671835 7.115022 8.117792 21 22 23 24 25 21 H 0.000000 22 H 1.785824 0.000000 23 P 6.203599 6.171075 0.000000 24 C 7.156097 6.749928 1.914593 0.000000 25 H 8.141914 7.813101 2.532180 1.098808 0.000000 26 H 7.391936 6.758288 2.493529 1.098265 1.796078 27 H 6.728512 6.281221 2.491980 1.098388 1.795956 28 C 7.750194 7.723434 1.914749 2.938931 3.051954 29 H 7.966229 7.736761 2.493706 3.173140 3.403676 30 H 8.640302 8.616380 2.532744 3.041731 2.748012 31 H 7.737269 7.914566 2.491874 3.912259 4.052082 32 C 6.748444 7.096876 1.915101 2.932135 3.017814 33 H 7.818124 8.094584 2.532306 3.023982 2.700667 34 H 6.287074 6.673237 2.493628 3.173892 3.368704 35 H 6.725046 7.305894 2.494151 3.906613 4.020389 26 27 28 29 30 26 H 0.000000 27 H 1.786201 0.000000 28 C 3.160057 3.913822 0.000000 29 H 3.001580 4.198436 1.098205 0.000000 30 H 3.370839 4.050632 1.098701 1.796071 0.000000 31 H 4.190962 4.799581 1.098343 1.785824 1.795677 32 C 3.905609 3.179844 2.933049 3.908042 3.029893 33 H 4.021328 3.386758 3.040066 4.040363 2.728993 34 H 4.207222 3.030651 3.909104 4.797394 4.038270 35 H 4.792247 4.210115 3.158256 4.190803 3.363032 31 32 33 34 35 31 H 0.000000 32 C 3.168183 0.000000 33 H 3.393143 1.098634 0.000000 34 H 4.195253 1.098231 1.795446 0.000000 35 H 3.000233 1.098314 1.795746 1.785632 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 0.000067 -0.000026 2 6 0 -0.053249 1.426114 1.473094 3 8 0 -0.089593 2.261827 2.338060 4 6 0 0.053317 -1.425964 -1.473158 5 8 0 0.089753 -2.261660 -2.338138 6 6 0 0.054555 1.473445 -1.426174 7 8 0 0.092072 2.336731 -2.263530 8 6 0 -0.054616 -1.473246 1.426178 9 8 0 -0.092202 -2.336451 2.263616 10 15 0 -2.546699 0.000753 -0.035907 11 6 0 -3.431921 0.025259 1.662156 12 1 0 -4.524240 0.039223 1.545380 13 1 0 -3.132390 -0.867299 2.227760 14 1 0 -3.108471 0.918110 2.213799 15 6 0 -3.442190 1.458132 -0.896018 16 1 0 -3.158886 1.467745 -1.957069 17 1 0 -4.533616 1.368925 -0.805436 18 1 0 -3.108518 2.396050 -0.431872 19 6 0 -3.441928 -1.480565 -0.854763 20 1 0 -4.533765 -1.378928 -0.786146 21 1 0 -3.141007 -1.533750 -1.909596 22 1 0 -3.124659 -2.402778 -0.349567 23 15 0 2.546690 -0.000822 0.035882 24 6 0 3.441857 -1.458549 0.895749 25 1 0 4.533298 -1.369696 0.804974 26 1 0 3.158752 -1.468106 1.956856 27 1 0 3.107789 -2.396341 0.431635 28 6 0 3.442172 1.480102 0.855176 29 1 0 3.141201 1.533057 1.910006 30 1 0 4.533991 1.378254 0.786599 31 1 0 3.125123 2.402518 0.350215 32 6 0 3.432002 -0.025171 -1.662129 33 1 0 4.524314 -0.039357 -1.545286 34 1 0 3.108424 -0.917880 -2.213927 35 1 0 3.132664 0.867535 -2.227607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312891 0.2427196 0.2427012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.00079 -19.00075 -19.00073 -19.00069 -10.06281 Alpha occ. eigenvalues -- -10.06242 -10.06237 -10.06193 -10.02111 -10.02110 Alpha occ. eigenvalues -- -10.02109 -10.02108 -10.02061 -10.02060 -2.32985 Alpha occ. eigenvalues -- -1.36391 -1.36390 -1.35724 -1.04524 -1.04490 Alpha occ. eigenvalues -- -1.04487 -1.04485 -0.72736 -0.72669 -0.66348 Alpha occ. eigenvalues -- -0.66336 -0.66313 -0.66303 -0.52100 -0.51490 Alpha occ. eigenvalues -- -0.48455 -0.46736 -0.45602 -0.45602 -0.41338 Alpha occ. eigenvalues -- -0.41202 -0.40091 -0.40082 -0.40000 -0.39974 Alpha occ. eigenvalues -- -0.38011 -0.37977 -0.37939 -0.37843 -0.36594 Alpha occ. eigenvalues -- -0.36572 -0.35596 -0.35579 -0.34398 -0.34359 Alpha occ. eigenvalues -- -0.34350 -0.34218 -0.34197 -0.34066 -0.33498 Alpha occ. eigenvalues -- -0.32957 -0.30098 -0.30084 -0.29833 -0.29811 Alpha occ. eigenvalues -- -0.28349 -0.28329 -0.26114 -0.22229 -0.12797 Alpha occ. eigenvalues -- -0.11895 -0.11871 Alpha virt. eigenvalues -- 0.04728 0.04734 0.05304 0.07364 0.10398 Alpha virt. eigenvalues -- 0.11575 0.11729 0.13564 0.13610 0.14995 Alpha virt. eigenvalues -- 0.15878 0.15963 0.16962 0.19492 0.19568 Alpha virt. eigenvalues -- 0.21842 0.22514 0.25198 0.31935 0.36799 Alpha virt. eigenvalues -- 0.39993 0.40014 0.40293 0.40333 0.41842 Alpha virt. eigenvalues -- 0.42336 0.44883 0.44926 0.44949 0.44994 Alpha virt. eigenvalues -- 0.45635 0.45714 0.47251 0.47361 0.50131 Alpha virt. eigenvalues -- 0.50213 0.52392 0.63200 0.63775 0.63852 Alpha virt. eigenvalues -- 0.67872 0.69727 0.72770 0.74313 0.74409 Alpha virt. eigenvalues -- 0.74670 0.74757 0.78941 0.89321 0.89351 Alpha virt. eigenvalues -- 0.89472 0.89493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.230305 0.308481 -0.013760 0.308482 -0.013760 0.308451 2 C 0.308481 5.015431 0.493736 -0.000565 0.000000 -0.000618 3 O -0.013760 0.493736 7.637752 0.000000 0.000000 -0.000110 4 C 0.308482 -0.000565 0.000000 5.015434 0.493736 -0.000593 5 O -0.013760 0.000000 0.000000 0.493736 7.637754 -0.000112 6 C 0.308451 -0.000618 -0.000110 -0.000593 -0.000112 5.015248 7 O -0.013748 -0.000110 0.000000 -0.000112 0.000000 0.493787 8 C 0.308450 -0.000593 -0.000112 -0.000618 -0.000110 -0.000563 9 O -0.013748 -0.000112 0.000000 -0.000110 0.000000 0.000000 10 P 0.084928 -0.000594 -0.000580 -0.000709 -0.000494 -0.000707 11 C -0.025576 -0.000696 0.000006 0.000009 0.000000 0.000010 12 H 0.002960 0.000009 0.000000 0.000000 0.000000 0.000000 13 H 0.000515 -0.000018 0.000000 -0.000001 0.000000 0.000000 14 H 0.000396 -0.000165 0.000017 0.000000 0.000000 -0.000002 15 C -0.024389 -0.000096 0.000001 0.000002 0.000000 -0.001021 16 H 0.000216 0.000002 0.000000 -0.000017 0.000000 -0.000111 17 H 0.003036 0.000001 0.000000 0.000000 0.000000 0.000014 18 H 0.000403 -0.000089 0.000002 0.000001 0.000000 -0.000097 19 C -0.024439 0.000009 0.000000 -0.000986 0.000014 0.000004 20 H 0.003029 0.000000 0.000000 0.000013 0.000000 0.000000 21 H 0.000158 0.000000 0.000000 -0.000120 -0.000001 -0.000013 22 H 0.000478 0.000000 0.000000 -0.000080 -0.000003 0.000001 23 P 0.084927 -0.000709 -0.000494 -0.000594 -0.000580 -0.000582 24 C -0.024392 0.000002 0.000000 -0.000096 0.000001 0.000009 25 H 0.003036 0.000000 0.000000 0.000001 0.000000 0.000000 26 H 0.000217 -0.000017 0.000000 0.000002 0.000000 0.000000 27 H 0.000402 0.000001 0.000000 -0.000089 0.000002 0.000000 28 C -0.024437 -0.000986 0.000014 0.000009 0.000000 -0.000124 29 H 0.000158 -0.000120 -0.000001 0.000000 0.000000 0.000001 30 H 0.003029 0.000013 0.000000 0.000000 0.000000 0.000002 31 H 0.000477 -0.000080 -0.000003 0.000000 0.000000 -0.000100 32 C -0.025575 0.000009 0.000000 -0.000696 0.000006 -0.000599 33 H 0.002960 0.000000 0.000000 0.000009 0.000000 0.000008 34 H 0.000396 0.000000 0.000000 -0.000165 0.000018 -0.000016 35 H 0.000515 -0.000001 0.000000 -0.000018 0.000000 -0.000158 7 8 9 10 11 12 1 Mo -0.013748 0.308450 -0.013748 0.084928 -0.025576 0.002960 2 C -0.000110 -0.000593 -0.000112 -0.000594 -0.000696 0.000009 3 O 0.000000 -0.000112 0.000000 -0.000580 0.000006 0.000000 4 C -0.000112 -0.000618 -0.000110 -0.000709 0.000009 0.000000 5 O 0.000000 -0.000110 0.000000 -0.000494 0.000000 0.000000 6 C 0.493787 -0.000563 0.000000 -0.000707 0.000010 0.000000 7 O 7.637574 0.000000 0.000000 -0.000493 0.000000 0.000000 8 C 0.000000 5.015258 0.493786 -0.000581 -0.000599 0.000008 9 O 0.000000 0.493786 7.637578 -0.000582 0.000006 0.000000 10 P -0.000493 -0.000581 -0.000582 4.230622 0.321127 -0.033930 11 C 0.000000 -0.000599 0.000006 0.321127 4.845213 0.382020 12 H 0.000000 0.000008 0.000000 -0.033930 0.382020 0.599499 13 H 0.000000 -0.000158 0.000013 -0.031515 0.382676 -0.018737 14 H 0.000000 -0.000016 0.000000 -0.031615 0.382805 -0.018778 15 C 0.000015 0.000009 0.000000 0.320530 -0.011153 -0.001027 16 H -0.000005 0.000000 0.000000 -0.031555 0.000422 0.000001 17 H 0.000000 0.000000 0.000000 -0.033953 -0.001051 0.000568 18 H -0.000004 0.000000 0.000000 -0.031672 -0.000321 0.000015 19 C 0.000000 -0.000124 0.000001 0.320539 -0.011102 -0.000939 20 H 0.000000 0.000002 0.000000 -0.033911 -0.000979 0.000530 21 H 0.000000 0.000001 0.000000 -0.031601 0.000420 -0.000001 22 H 0.000000 -0.000100 0.000003 -0.031623 -0.000368 0.000015 23 P -0.000582 -0.000707 -0.000493 -0.003517 0.000004 0.000000 24 C 0.000000 -0.001022 0.000015 0.000004 0.000000 0.000000 25 H 0.000000 0.000014 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000111 -0.000005 0.000001 0.000000 0.000000 27 H 0.000000 -0.000097 -0.000004 0.000001 0.000000 0.000000 28 C 0.000001 0.000004 0.000000 0.000004 0.000000 0.000000 29 H 0.000000 -0.000013 0.000000 0.000001 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000003 0.000001 0.000000 0.000001 0.000000 0.000000 32 C 0.000006 0.000010 0.000000 0.000004 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000002 0.000000 0.000001 0.000000 0.000000 35 H 0.000013 0.000000 0.000000 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 Mo 0.000515 0.000396 -0.024389 0.000216 0.003036 0.000403 2 C -0.000018 -0.000165 -0.000096 0.000002 0.000001 -0.000089 3 O 0.000000 0.000017 0.000001 0.000000 0.000000 0.000002 4 C -0.000001 0.000000 0.000002 -0.000017 0.000000 0.000001 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 -0.000002 -0.001021 -0.000111 0.000014 -0.000097 7 O 0.000000 0.000000 0.000015 -0.000005 0.000000 -0.000004 8 C -0.000158 -0.000016 0.000009 0.000000 0.000000 0.000000 9 O 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 10 P -0.031515 -0.031615 0.320530 -0.031555 -0.033953 -0.031672 11 C 0.382676 0.382805 -0.011153 0.000422 -0.001051 -0.000321 12 H -0.018737 -0.018778 -0.001027 0.000001 0.000568 0.000015 13 H 0.587402 -0.017632 0.000420 -0.000009 0.000001 0.000001 14 H -0.017632 0.587336 -0.000329 0.000001 0.000014 0.000128 15 C 0.000420 -0.000329 4.844279 0.382764 0.381946 0.382749 16 H -0.000009 0.000001 0.382764 0.587249 -0.018729 -0.017562 17 H 0.000001 0.000014 0.381946 -0.018729 0.599224 -0.018758 18 H 0.000001 0.000128 0.382749 -0.017562 -0.018758 0.586671 19 C -0.000392 0.000419 -0.010992 -0.000406 -0.000892 0.000416 20 H 0.000015 0.000000 -0.000932 0.000016 0.000516 -0.000001 21 H 0.000002 -0.000009 -0.000366 0.000148 0.000013 0.000001 22 H 0.000141 0.000001 0.000416 0.000002 -0.000001 -0.000009 23 P 0.000001 0.000001 0.000004 0.000001 0.000000 0.000001 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Mo -0.024439 0.003029 0.000158 0.000478 0.084927 -0.024392 2 C 0.000009 0.000000 0.000000 0.000000 -0.000709 0.000002 3 O 0.000000 0.000000 0.000000 0.000000 -0.000494 0.000000 4 C -0.000986 0.000013 -0.000120 -0.000080 -0.000594 -0.000096 5 O 0.000014 0.000000 -0.000001 -0.000003 -0.000580 0.000001 6 C 0.000004 0.000000 -0.000013 0.000001 -0.000582 0.000009 7 O 0.000000 0.000000 0.000000 0.000000 -0.000582 0.000000 8 C -0.000124 0.000002 0.000001 -0.000100 -0.000707 -0.001022 9 O 0.000001 0.000000 0.000000 0.000003 -0.000493 0.000015 10 P 0.320539 -0.033911 -0.031601 -0.031623 -0.003517 0.000004 11 C -0.011102 -0.000979 0.000420 -0.000368 0.000004 0.000000 12 H -0.000939 0.000530 -0.000001 0.000015 0.000000 0.000000 13 H -0.000392 0.000015 0.000002 0.000141 0.000001 0.000000 14 H 0.000419 0.000000 -0.000009 0.000001 0.000001 0.000000 15 C -0.010992 -0.000932 -0.000366 0.000416 0.000004 0.000000 16 H -0.000406 0.000016 0.000148 0.000002 0.000001 0.000000 17 H -0.000892 0.000516 0.000013 -0.000001 0.000000 0.000000 18 H 0.000416 -0.000001 0.000001 -0.000009 0.000001 0.000000 19 C 4.844271 0.381971 0.382862 0.382659 0.000004 0.000000 20 H 0.381971 0.599093 -0.018748 -0.018747 0.000000 0.000000 21 H 0.382862 -0.018748 0.587198 -0.017579 0.000001 0.000000 22 H 0.382659 -0.018747 -0.017579 0.586821 0.000001 0.000000 23 P 0.000004 0.000000 0.000001 0.000001 4.230623 0.320531 24 C 0.000000 0.000000 0.000000 0.000000 0.320531 4.844282 25 H 0.000000 0.000000 0.000000 0.000000 -0.033953 0.381945 26 H 0.000000 0.000000 0.000000 0.000000 -0.031555 0.382762 27 H 0.000000 0.000000 0.000000 0.000000 -0.031672 0.382750 28 C 0.000000 0.000000 0.000000 0.000000 0.320537 -0.010993 29 H 0.000000 0.000000 0.000000 0.000000 -0.031601 -0.000367 30 H 0.000000 0.000000 0.000000 0.000000 -0.033911 -0.000933 31 H 0.000000 0.000000 0.000000 0.000000 -0.031623 0.000416 32 C 0.000000 0.000000 0.000000 0.000000 0.321126 -0.011153 33 H 0.000000 0.000000 0.000000 0.000000 -0.033930 -0.001027 34 H 0.000000 0.000000 0.000000 0.000000 -0.031616 -0.000329 35 H 0.000000 0.000000 0.000000 0.000000 -0.031514 0.000420 25 26 27 28 29 30 1 Mo 0.003036 0.000217 0.000402 -0.024437 0.000158 0.003029 2 C 0.000000 -0.000017 0.000001 -0.000986 -0.000120 0.000013 3 O 0.000000 0.000000 0.000000 0.000014 -0.000001 0.000000 4 C 0.000001 0.000002 -0.000089 0.000009 0.000000 0.000000 5 O 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 -0.000124 0.000001 0.000002 7 O 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 8 C 0.000014 -0.000111 -0.000097 0.000004 -0.000013 0.000000 9 O 0.000000 -0.000005 -0.000004 0.000000 0.000000 0.000000 10 P 0.000000 0.000001 0.000001 0.000004 0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 P -0.033953 -0.031555 -0.031672 0.320537 -0.031601 -0.033911 24 C 0.381945 0.382762 0.382750 -0.010993 -0.000367 -0.000933 25 H 0.599227 -0.018729 -0.018759 -0.000891 0.000013 0.000516 26 H -0.018729 0.587254 -0.017562 -0.000407 0.000148 0.000016 27 H -0.018759 -0.017562 0.586670 0.000416 0.000001 -0.000001 28 C -0.000891 -0.000407 0.000416 4.844271 0.382862 0.381972 29 H 0.000013 0.000148 0.000001 0.382862 0.587198 -0.018748 30 H 0.000516 0.000016 -0.000001 0.381972 -0.018748 0.599092 31 H -0.000001 0.000002 -0.000009 0.382659 -0.017579 -0.018747 32 C -0.001052 0.000422 -0.000320 -0.011100 0.000420 -0.000979 33 H 0.000568 0.000001 0.000015 -0.000938 -0.000001 0.000530 34 H 0.000014 0.000001 0.000128 0.000419 -0.000009 0.000000 35 H 0.000001 -0.000009 0.000001 -0.000392 0.000002 0.000015 31 32 33 34 35 1 Mo 0.000477 -0.025575 0.002960 0.000396 0.000515 2 C -0.000080 0.000009 0.000000 0.000000 -0.000001 3 O -0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000696 0.000009 -0.000165 -0.000018 5 O 0.000000 0.000006 0.000000 0.000018 0.000000 6 C -0.000100 -0.000599 0.000008 -0.000016 -0.000158 7 O 0.000003 0.000006 0.000000 0.000000 0.000013 8 C 0.000001 0.000010 0.000000 -0.000002 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 P 0.000001 0.000004 0.000000 0.000001 0.000001 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 P -0.031623 0.321126 -0.033930 -0.031616 -0.031514 24 C 0.000416 -0.011153 -0.001027 -0.000329 0.000420 25 H -0.000001 -0.001052 0.000568 0.000014 0.000001 26 H 0.000002 0.000422 0.000001 0.000001 -0.000009 27 H -0.000009 -0.000320 0.000015 0.000128 0.000001 28 C 0.382659 -0.011100 -0.000938 0.000419 -0.000392 29 H -0.017579 0.000420 -0.000001 -0.000009 0.000002 30 H -0.018747 -0.000979 0.000530 0.000000 0.000015 31 H 0.586821 -0.000367 0.000015 0.000001 0.000141 32 C -0.000367 4.845212 0.382020 0.382805 0.382676 33 H 0.000015 0.382020 0.599499 -0.018778 -0.018737 34 H 0.000001 0.382805 -0.018778 0.587335 -0.017632 35 H 0.000141 0.382676 -0.018737 -0.017632 0.587399 Mulliken atomic charges: 1 1 Mo -0.452579 2 C 0.187873 3 O -0.116469 4 C 0.187869 5 O -0.116470 6 C 0.187989 7 O -0.116346 8 C 0.187980 9 O -0.116349 10 P 0.021871 11 C -0.262875 12 H 0.087787 13 H 0.097276 14 H 0.097428 15 C -0.262830 16 H 0.097573 17 H 0.088053 18 H 0.098126 19 C -0.262898 20 H 0.088133 21 H 0.097635 22 H 0.097972 23 P 0.021872 24 C -0.262828 25 H 0.088050 26 H 0.097569 27 H 0.098125 28 C -0.262899 29 H 0.097635 30 H 0.088134 31 H 0.097972 32 C -0.262876 33 H 0.087788 34 H 0.097430 35 H 0.097277 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.452579 2 C 0.187873 3 O -0.116469 4 C 0.187869 5 O -0.116470 6 C 0.187989 7 O -0.116346 8 C 0.187980 9 O -0.116349 10 P 0.021871 11 C 0.019615 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.020923 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.020842 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 P 0.021872 24 C 0.020917 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C 0.020842 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.019619 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5121.0984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9518 YY= -128.6750 ZZ= -128.7474 XY= -0.0107 XZ= 0.4411 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8396 YY= -9.8836 ZZ= -9.9560 XY= -0.0107 XZ= 0.4411 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0001 ZZZ= -0.0004 XYY= -0.0008 XXY= -0.0010 XXZ= -0.0003 XZZ= 0.0006 YZZ= 0.0010 YYZ= 0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3649.2726 YYYY= -1462.5250 ZZZZ= -1461.4704 XXXY= -0.7314 XXXZ= -0.9957 YYYX= 0.0649 YYYZ= 2.1531 ZZZX= 4.6448 ZZZY= -2.2969 XXYY= -881.5594 XXZZ= -881.5860 YYZZ= -536.8762 XXYZ= -0.1134 YYXZ= -1.1528 ZZXY= 0.3069 N-N= 1.231769863917D+03 E-N=-4.221534155387D+03 KE= 6.998098097133D+02 1\1\GINC-CH-135-30\FOpt\RB3LYP\Gen\C10H18Mo1O4P2\CONDOR_JOB\18-Feb-200 9\0\\# opt b3lyp/lanl2mb geom=connectivity extrabasis\\Trans PMe3 Opti misation\\0,1\Mo,-1.0213451427,1.3402891302,0.0000035418\C,-3.07167680 98,1.377141155,0.0361792274\O,-4.274461453,1.3999635723,0.0624984176\C ,1.0289848184,1.3034165257,-0.0362445777\O,2.2317675015,1.2805711068,- 0.062654949\C,-1.0575335894,-0.7103408905,-0.0363629048\O,-1.077461712 1,-1.9131371162,-0.0631996135\C,-0.9852422547,3.3909137386,0.036425536 8\O,-0.9654301182,4.5937109717,0.0633314493\P,-1.0172945282,1.33735702 5,2.5469481918\C,-2.2406513175,2.5305075419,3.4114868456\H,-2.17702050 42,2.4478031873,4.5051523773\H,-2.0053933932,3.5584919631,3.1045855715 \H,-3.2597680311,2.2878685271,3.0818788038\C,-1.4495130671,-0.29257723 9,3.4536725598\H,-0.7049421201,-1.0532928664,3.1832869143\H,-1.4591964 557,-0.1556101077,4.5438660929\H,-2.438692078,-0.6290854604,3.11493333 27\C,0.6025478492,1.8113916778,3.4511969654\H,0.4732122165,1.798069084 2,4.5421787096\H,1.3873463928,1.0992558809,3.1630832278\H,0.9015984795 ,2.8173752329,3.1272759257\P,-1.0252702062,1.3433830291,-2.546936733\C ,-0.5926358829,2.9733940511,-3.4533354747\H,-0.5825655248,2.8365402116 ,-4.5435409883\H,-1.337283722,3.7341080612,-3.1831488012\H,0.396428251 4,3.3098392359,-3.1141993763\C,-2.645140391,0.8699352561,-3.4514439143 \H,-3.429774492,1.5822316746,-3.163280692\H,-2.5156840709,0.8834345187 ,-4.5424083881\H,-2.9444994576,-0.1360272906,-3.1277453601\C,0.1979400 43,0.1501586304,-3.4115672272\H,0.1344182396,0.2330675007,-4.505225527 2\H,1.2170635514,0.392587886,-3.0818290696\H,-0.0375107544,-0.87784255 44,-3.1048600941\\Version=EM64L-G03RevE.01\State=1-A\HF=-764.5747951\R MSD=8.102e-09\RMSF=8.877e-05\Thermal=0.\Dipole=0.0001009,0.0001629,0.0 000017\PG=C01 [X(C10H18Mo1O4P2)]\\@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 1 hours 17 minutes 59.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 00:29:38 2009.