Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/12579/Gau-9682.inp -scrdir=/home/scan-user-1/run/12579/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 9685. 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 3-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2327452.cx1/rwf %NoSave %rwf=/tmp/pbs.2327452.cx1/rwf ---------------------------------------------- # opt b3lyp/lanl2dz int=ultrafine scf=conver=9 ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.08333 0.25 0. C -2.14333 0.25 0. O -3.46333 0.25 0. C -0.08333 -1.81 0. O -0.08333 -3.13 0. C -0.08333 0.25 -2.06 O -0.08333 0.25 -3.38 C -0.08333 0.25 2.06 O -0.08333 0.25 3.38 P -0.08333 2.64 0. P 2.30667 0.25 0. C 2.93 1.13449 1.52514 H 2.77122 0.51778 2.385 H 3.97553 1.33551 1.41855 H 2.39992 2.05626 1.64453 C 2.93 -1.51305 0.00342 H 2.57558 -2.01835 -0.87063 H 4. -1.51305 0.00617 H 2.57109 -2.01655 0.87667 C 2.93 1.12856 -1.52856 H 3.98495 1.28619 -1.44409 H 2.72681 0.52993 -2.39183 H 2.43491 2.07228 -1.62437 C 1.67972 3.26333 0.00342 H 2.18252 2.90639 0.87788 H 2.18571 2.90694 -0.86942 H 1.67972 4.33333 0.00376 C -0.96782 3.26333 1.52514 H -0.3384 3.13332 2.38061 H -1.19679 4.30165 1.40529 H -1.87436 2.71169 1.66218 C -0.9619 3.26333 -1.52856 H -1.16655 4.30808 -1.42123 H -0.34037 3.10783 -2.38554 H -1.88148 2.73075 -1.65353 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(1,11) 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(10,24) 1.87 estimate D2E/DX2 ! ! R12 R(10,28) 1.87 estimate D2E/DX2 ! ! R13 R(10,32) 1.87 estimate D2E/DX2 ! ! R14 R(11,12) 1.87 estimate D2E/DX2 ! ! R15 R(11,16) 1.87 estimate D2E/DX2 ! ! R16 R(11,20) 1.87 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(12,15) 1.07 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(16,19) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.07 estimate D2E/DX2 ! ! R25 R(20,23) 1.07 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(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,8) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,10) 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(4,1,11) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,11) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,11) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,24) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,28) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,32) 109.4712 estimate D2E/DX2 ! ! A16 A(24,10,28) 109.4712 estimate D2E/DX2 ! ! A17 A(24,10,32) 109.4713 estimate D2E/DX2 ! ! A18 A(28,10,32) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,20) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,16) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,20) 109.4712 estimate D2E/DX2 ! ! A24 A(16,11,20) 109.4713 estimate D2E/DX2 ! ! A25 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A26 A(11,12,14) 109.4712 estimate D2E/DX2 ! ! A27 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A31 A(11,16,17) 109.4712 estimate D2E/DX2 ! ! A32 A(11,16,18) 109.4712 estimate D2E/DX2 ! ! A33 A(11,16,19) 109.4712 estimate D2E/DX2 ! ! A34 A(17,16,18) 109.4713 estimate D2E/DX2 ! ! A35 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A36 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! A37 A(11,20,21) 109.4712 estimate D2E/DX2 ! ! A38 A(11,20,22) 109.4712 estimate D2E/DX2 ! ! A39 A(11,20,23) 109.4712 estimate D2E/DX2 ! ! A40 A(21,20,22) 109.4713 estimate D2E/DX2 ! ! A41 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A42 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! A43 A(10,24,25) 109.4712 estimate D2E/DX2 ! ! A44 A(10,24,26) 109.4712 estimate D2E/DX2 ! ! A45 A(10,24,27) 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(10,28,29) 109.4712 estimate D2E/DX2 ! ! A50 A(10,28,30) 109.4712 estimate D2E/DX2 ! ! A51 A(10,28,31) 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(10,32,33) 109.4712 estimate D2E/DX2 ! ! A56 A(10,32,34) 109.4712 estimate D2E/DX2 ! ! A57 A(10,32,35) 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(1,4,5,11,-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(2,1,11,4,-2) 180.0 estimate D2E/DX2 ! ! A66 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A67 L(6,1,8,2,-2) 180.0 estimate D2E/DX2 ! ! A68 L(1,2,3,10,-2) 180.0 estimate D2E/DX2 ! ! A69 L(1,4,5,11,-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(2,1,10,24) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,10,28) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,10,32) -60.1111 estimate D2E/DX2 ! ! D4 D(6,1,10,24) -90.1111 estimate D2E/DX2 ! ! D5 D(6,1,10,28) 149.8889 estimate D2E/DX2 ! ! D6 D(6,1,10,32) 29.8889 estimate D2E/DX2 ! ! D7 D(8,1,10,24) 89.8889 estimate D2E/DX2 ! ! D8 D(8,1,10,28) -30.1111 estimate D2E/DX2 ! ! D9 D(8,1,10,32) -150.1111 estimate D2E/DX2 ! ! D10 D(11,1,10,24) -0.1111 estimate D2E/DX2 ! ! D11 D(11,1,10,28) -120.1111 estimate D2E/DX2 ! ! D12 D(11,1,10,32) 119.8889 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -120.1111 estimate D2E/DX2 ! ! D14 D(4,1,11,16) -0.1111 estimate D2E/DX2 ! ! D15 D(4,1,11,20) 119.8889 estimate D2E/DX2 ! ! D16 D(6,1,11,12) 149.8889 estimate D2E/DX2 ! ! D17 D(6,1,11,16) -90.1111 estimate D2E/DX2 ! ! D18 D(6,1,11,20) 29.8889 estimate D2E/DX2 ! ! D19 D(8,1,11,12) -30.1111 estimate D2E/DX2 ! ! D20 D(8,1,11,16) 89.8889 estimate D2E/DX2 ! ! D21 D(8,1,11,20) -150.1111 estimate D2E/DX2 ! ! D22 D(10,1,11,12) 59.8889 estimate D2E/DX2 ! ! D23 D(10,1,11,16) 179.8889 estimate D2E/DX2 ! ! D24 D(10,1,11,20) -60.1111 estimate D2E/DX2 ! ! D25 D(1,10,24,25) -59.9807 estimate D2E/DX2 ! ! D26 D(1,10,24,26) 60.0193 estimate D2E/DX2 ! ! D27 D(1,10,24,27) -179.9807 estimate D2E/DX2 ! ! D28 D(28,10,24,25) 60.0193 estimate D2E/DX2 ! ! D29 D(28,10,24,26) -179.9807 estimate D2E/DX2 ! ! D30 D(28,10,24,27) -59.9807 estimate D2E/DX2 ! ! D31 D(32,10,24,25) -179.9807 estimate D2E/DX2 ! ! D32 D(32,10,24,26) -59.9807 estimate D2E/DX2 ! ! D33 D(32,10,24,27) 60.0193 estimate D2E/DX2 ! ! D34 D(1,10,28,29) 74.8295 estimate D2E/DX2 ! ! D35 D(1,10,28,30) -165.1705 estimate D2E/DX2 ! ! D36 D(1,10,28,31) -45.1705 estimate D2E/DX2 ! ! D37 D(24,10,28,29) -45.1705 estimate D2E/DX2 ! ! D38 D(24,10,28,30) 74.8295 estimate D2E/DX2 ! ! D39 D(24,10,28,31) -165.1705 estimate D2E/DX2 ! ! D40 D(32,10,28,29) -165.1705 estimate D2E/DX2 ! ! D41 D(32,10,28,30) -45.1705 estimate D2E/DX2 ! ! D42 D(32,10,28,31) 74.8295 estimate D2E/DX2 ! ! D43 D(1,10,32,33) 166.7677 estimate D2E/DX2 ! ! D44 D(1,10,32,34) -73.2323 estimate D2E/DX2 ! ! D45 D(1,10,32,35) 46.7677 estimate D2E/DX2 ! ! D46 D(24,10,32,33) -73.2323 estimate D2E/DX2 ! ! D47 D(24,10,32,34) 46.7677 estimate D2E/DX2 ! ! D48 D(24,10,32,35) 166.7677 estimate D2E/DX2 ! ! D49 D(28,10,32,33) 46.7677 estimate D2E/DX2 ! ! D50 D(28,10,32,34) 166.7677 estimate D2E/DX2 ! ! D51 D(28,10,32,35) -73.2323 estimate D2E/DX2 ! ! D52 D(1,11,12,13) 73.0255 estimate D2E/DX2 ! ! D53 D(1,11,12,14) -166.9745 estimate D2E/DX2 ! ! D54 D(1,11,12,15) -46.9745 estimate D2E/DX2 ! ! D55 D(16,11,12,13) -46.9745 estimate D2E/DX2 ! ! D56 D(16,11,12,14) 73.0255 estimate D2E/DX2 ! ! D57 D(16,11,12,15) -166.9745 estimate D2E/DX2 ! ! D58 D(20,11,12,13) -166.9746 estimate D2E/DX2 ! ! D59 D(20,11,12,14) -46.9745 estimate D2E/DX2 ! ! D60 D(20,11,12,15) 73.0255 estimate D2E/DX2 ! ! D61 D(1,11,16,17) 60.1564 estimate D2E/DX2 ! ! D62 D(1,11,16,18) -179.8436 estimate D2E/DX2 ! ! D63 D(1,11,16,19) -59.8436 estimate D2E/DX2 ! ! D64 D(12,11,16,17) -179.8436 estimate D2E/DX2 ! ! D65 D(12,11,16,18) -59.8436 estimate D2E/DX2 ! ! D66 D(12,11,16,19) 60.1564 estimate D2E/DX2 ! ! D67 D(20,11,16,17) -59.8436 estimate D2E/DX2 ! ! D68 D(20,11,16,18) 60.1565 estimate D2E/DX2 ! ! D69 D(20,11,16,19) -179.8436 estimate D2E/DX2 ! ! D70 D(1,11,20,21) 169.7938 estimate D2E/DX2 ! ! D71 D(1,11,20,22) -70.2062 estimate D2E/DX2 ! ! D72 D(1,11,20,23) 49.7938 estimate D2E/DX2 ! ! D73 D(12,11,20,21) 49.7938 estimate D2E/DX2 ! ! D74 D(12,11,20,22) 169.7938 estimate D2E/DX2 ! ! D75 D(12,11,20,23) -70.2062 estimate D2E/DX2 ! ! D76 D(16,11,20,21) -70.2062 estimate D2E/DX2 ! ! D77 D(16,11,20,22) 49.7938 estimate D2E/DX2 ! ! D78 D(16,11,20,23) 169.7938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 193 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.083333 0.250000 0.000000 2 6 0 -2.143333 0.250000 0.000000 3 8 0 -3.463333 0.250000 0.000000 4 6 0 -0.083333 -1.810000 0.000000 5 8 0 -0.083333 -3.130000 0.000000 6 6 0 -0.083333 0.250000 -2.060000 7 8 0 -0.083333 0.250000 -3.380000 8 6 0 -0.083333 0.250000 2.060000 9 8 0 -0.083333 0.250000 3.380000 10 15 0 -0.083333 2.640000 0.000000 11 15 0 2.306667 0.250000 0.000000 12 6 0 2.930000 1.134485 1.525136 13 1 0 2.771215 0.517782 2.384999 14 1 0 3.975528 1.335512 1.418554 15 1 0 2.399924 2.056258 1.644527 16 6 0 2.929999 -1.513050 0.003419 17 1 0 2.575583 -2.018352 -0.870628 18 1 0 3.999996 -1.513046 0.006173 19 1 0 2.571086 -2.016555 0.876668 20 6 0 2.929999 1.128564 -1.528555 21 1 0 3.984950 1.286192 -1.444093 22 1 0 2.726807 0.529926 -2.391831 23 1 0 2.434908 2.072283 -1.624369 24 6 0 1.679716 3.263333 0.003419 25 1 0 2.182522 2.906389 0.877877 26 1 0 2.185714 2.906943 -0.869423 27 1 0 1.679716 4.333333 0.003758 28 6 0 -0.967819 3.263334 1.525136 29 1 0 -0.338404 3.133324 2.380610 30 1 0 -1.196792 4.301654 1.405293 31 1 0 -1.874355 2.711690 1.662178 32 6 0 -0.961898 3.263333 -1.528555 33 1 0 -1.166549 4.308081 -1.421226 34 1 0 -0.340369 3.107833 -2.385539 35 1 0 -1.881483 2.730750 -1.653528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 O 3.380000 1.320000 0.000000 4 C 2.060000 2.913280 3.958282 0.000000 5 O 3.380000 3.958282 4.780042 1.320000 0.000000 6 C 2.060000 2.913280 3.958282 2.913280 3.958282 7 O 3.380000 3.958282 4.780042 3.958282 4.780042 8 C 2.060000 2.913280 3.958282 2.913280 3.958282 9 O 3.380000 3.958282 4.780042 3.958282 4.780042 10 P 2.390000 3.155265 4.139626 4.450000 5.770000 11 P 2.390000 4.450000 5.770000 3.155265 4.139626 12 C 3.491208 5.370947 6.631973 4.480649 5.439858 13 H 3.729393 5.469252 6.680533 4.388079 5.209892 14 H 4.434523 6.374253 7.650313 5.327373 6.198988 15 H 3.483332 5.158316 6.351758 4.880470 5.980661 16 C 3.491208 5.370946 6.631973 3.027931 3.419754 17 H 3.601840 5.307691 6.509372 2.805573 3.010580 18 H 4.447690 6.391311 7.668745 4.094117 4.391828 19 H 3.598855 5.303920 6.505385 2.803061 3.009028 20 C 3.491208 5.370946 6.631973 4.477925 5.436178 21 H 4.439597 6.380827 7.657416 5.312508 6.175685 22 H 3.700825 5.432999 6.642067 4.369554 5.197384 23 H 3.507253 5.188408 6.383458 4.904307 6.003654 24 C 3.491208 4.867843 5.960801 5.370946 6.631973 25 H 3.600162 5.151708 6.301012 5.305572 6.507131 26 H 3.600531 5.153241 6.302934 5.306037 6.507623 27 H 4.447692 5.593687 6.566931 6.391314 7.668748 28 C 3.491208 3.576039 4.199263 5.370947 6.631973 29 H 3.747789 4.151943 4.872991 5.492615 6.705341 30 H 4.430636 4.391661 4.850562 6.369219 7.644875 31 H 3.468503 2.982466 3.368620 5.139676 6.332135 32 C 3.491208 3.579448 4.204026 5.370946 6.631973 33 H 4.434102 4.409309 4.874743 6.373708 7.649724 34 H 3.731498 4.136265 4.859107 5.471924 6.683370 35 H 3.481612 2.992798 3.374985 5.156153 6.349480 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 P 3.155265 4.139626 3.155265 4.139626 3.379970 12 C 4.766099 5.824333 3.185683 3.647330 3.697674 13 H 5.289440 6.438584 2.885443 3.034828 4.282579 14 H 5.454634 6.377995 4.250194 4.636805 4.493144 15 H 4.811721 5.888549 3.098670 3.527181 3.035093 16 C 4.055394 4.861691 4.051919 4.856935 5.131083 17 H 3.691865 4.302581 4.561123 5.503008 5.433974 18 H 4.904180 5.589998 4.898991 5.582528 5.824208 19 H 4.561494 5.504764 3.685578 4.295333 5.431205 20 C 3.183470 3.644159 4.767576 5.826316 3.701499 21 H 4.243107 4.623025 5.468390 6.395037 4.524282 22 H 2.843477 2.991944 5.272006 6.425674 4.250901 23 H 3.138794 3.569943 4.820459 5.891176 3.049986 24 C 4.055394 4.861691 4.051919 4.856935 1.870000 25 H 4.563072 5.506362 3.686179 4.295477 2.444531 26 H 3.691260 4.302432 4.559544 5.501411 2.444531 27 H 4.903167 5.588539 4.900008 5.583991 2.444531 28 C 4.766099 5.824333 3.185683 3.647330 1.870000 29 H 5.300720 6.446956 2.912286 3.062254 2.444531 30 H 5.446462 6.368258 4.252568 4.642753 2.444531 31 H 4.808564 5.889926 3.070169 3.495510 2.444531 32 C 3.183470 3.644159 4.767576 5.826316 1.870000 33 H 4.248459 4.634455 5.455301 6.379118 2.444531 34 H 2.887777 3.036813 5.291134 6.440087 2.444531 35 H 3.090742 3.516841 4.814328 5.892696 2.444531 11 12 13 14 15 11 P 0.000000 12 C 1.870000 0.000000 13 H 2.444531 1.070000 0.000000 14 H 2.444531 1.070000 1.747303 0.000000 15 H 2.444531 1.070000 1.747303 1.747303 0.000000 16 C 1.870000 3.053697 3.133913 3.348140 3.964111 17 H 2.444531 3.975636 4.131508 4.295185 4.791588 18 H 2.444531 3.234433 3.360502 3.179576 4.240797 19 H 2.444531 3.237033 2.956007 3.674568 4.148097 20 C 1.870000 3.053697 3.964111 3.133913 3.348140 21 H 2.444531 3.154720 4.089688 2.863088 3.555964 22 H 2.444531 3.968553 4.777052 4.089903 4.327670 23 H 2.444531 3.323246 4.313306 3.489373 3.269122 24 C 3.077865 2.900142 3.794910 3.315095 2.160778 25 H 2.800443 2.029115 2.885034 2.444352 1.165220 26 H 2.798191 3.070746 4.079481 3.302676 2.662610 27 H 4.131185 3.756385 4.628186 4.032286 2.897566 28 C 4.704091 4.441282 4.717817 5.307027 3.579522 29 H 4.580094 3.925514 4.063350 4.771550 3.033205 30 H 5.537596 5.203435 5.569793 5.962472 4.246811 31 H 5.128713 5.058477 5.188163 6.014512 4.324276 32 C 4.701082 5.385526 6.065484 6.064662 4.777795 33 H 5.527308 5.961080 6.660308 6.583424 5.214334 34 H 4.567801 5.466516 6.256865 6.019902 4.985624 35 H 5.140902 5.983506 6.546338 6.759361 5.446334 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 H 1.070000 1.747303 1.747303 0.000000 20 C 3.053698 3.234434 3.237034 3.975637 0.000000 21 H 3.323246 3.638020 3.152655 4.277041 1.070000 22 H 3.154720 2.971641 3.397818 4.146311 1.070000 23 H 3.968554 4.161876 4.238248 4.795031 1.070000 24 C 4.937311 5.427959 5.310131 5.425340 2.909878 25 H 4.566710 5.240691 4.857415 4.938254 3.083877 26 H 4.566416 4.940702 4.857426 5.238146 2.037412 27 H 5.978578 6.473873 6.289980 6.471289 3.765864 28 C 6.349996 6.796440 7.056928 6.389177 5.392148 29 H 6.158107 6.752899 6.785898 6.103132 5.475682 30 H 7.266804 7.704097 7.923060 7.375372 5.975481 31 H 6.609216 6.970678 7.422853 6.537222 5.980710 32 C 6.348830 6.390840 7.056173 6.792958 4.438930 33 H 7.259262 7.370920 7.913038 7.697483 5.186767 34 H 6.144509 6.088966 6.775808 6.736313 3.917555 35 H 6.626136 6.559905 7.440176 6.983134 5.072769 21 22 23 24 25 21 H 0.000000 22 H 1.747303 0.000000 23 H 1.747303 1.747303 0.000000 24 C 3.364294 3.782213 2.153743 0.000000 25 H 3.356386 4.078580 2.649654 1.070000 0.000000 26 H 2.488840 2.874146 1.152692 1.070000 1.747303 27 H 4.086005 4.615317 2.886773 1.070000 1.747303 28 C 6.103714 6.038577 4.787122 3.053697 3.235893 29 H 6.060663 6.240945 4.985672 3.121017 2.943599 30 H 6.637956 6.636167 5.228594 3.364174 3.693873 31 H 6.783245 6.508900 5.457104 3.960709 4.136579 32 C 5.327994 4.671542 3.600843 3.053698 3.975639 33 H 5.972459 5.511329 4.243884 3.349976 4.297312 34 H 4.786760 4.006646 3.058416 3.132418 4.129824 35 H 6.045300 5.159948 4.366425 3.963743 4.791138 26 27 28 29 30 26 H 0.000000 27 H 1.747303 0.000000 28 C 3.975638 3.235573 0.000000 29 H 4.121302 3.340996 1.070000 0.000000 30 H 4.308236 3.199938 1.070000 1.747303 0.000000 31 H 4.788663 4.243996 1.070000 1.747303 1.747303 32 C 3.235573 3.235894 3.053697 3.960709 3.121017 33 H 3.674962 3.183150 3.132418 4.064459 2.826688 34 H 2.952975 3.360258 3.963743 4.766217 4.065597 35 H 4.145837 4.242289 3.349975 4.337906 3.506127 31 32 33 34 35 31 H 0.000000 32 C 3.364174 0.000000 33 H 3.543562 1.070000 0.000000 34 H 4.346729 1.070000 1.747303 0.000000 35 H 3.315768 1.070000 1.747303 1.747303 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 0.612929 0.000000 2 6 0 -1.456640 2.069569 0.000000 3 8 0 -2.390021 3.002950 0.000000 4 6 0 1.456640 2.069569 0.000000 5 8 0 2.390021 3.002950 0.000000 6 6 0 0.000000 0.612929 2.060000 7 8 0 0.000000 0.612929 3.380000 8 6 0 0.000000 0.612929 -2.060000 9 8 0 0.000000 0.612929 -3.380000 10 15 0 -1.689985 -1.077056 0.000000 11 15 0 1.689985 -1.077056 0.000000 12 6 0 1.505323 -2.143245 -1.525136 13 1 0 1.829121 -1.594891 -2.384999 14 1 0 2.102475 -3.024692 -1.418554 15 1 0 0.478711 -2.420216 -1.644527 16 6 0 3.377413 -0.271154 -0.003419 17 1 0 3.484105 0.336759 0.870628 18 1 0 4.134011 -1.027759 -0.006173 19 1 0 3.479654 0.338668 -0.876668 20 6 0 1.509509 -2.139057 1.528555 21 1 0 2.144012 -2.996480 1.444093 22 1 0 1.789132 -1.572078 2.391831 23 1 0 0.492117 -2.456284 1.624369 24 6 0 -0.884084 -2.764483 -0.003419 25 1 0 -0.276149 -2.867623 -0.877877 26 1 0 -0.274284 -2.870272 0.869423 27 1 0 -1.640688 -3.521087 -0.003758 28 6 0 -2.756174 -0.892394 -1.525136 29 1 0 -2.219180 -1.245526 -2.380610 30 1 0 -3.652286 -1.464688 -1.405293 31 1 0 -3.007121 0.138696 -1.662178 32 6 0 -2.751987 -0.896580 1.528555 33 1 0 -3.635446 -1.490618 1.421226 34 1 0 -2.202545 -1.226113 2.385539 35 1 0 -3.025640 0.130258 1.653528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3517135 0.3295861 0.2935433 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1277.2012180460 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 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= 7503 NPrTT= 49294 LenC2= 7197 LenP2D= 29246. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216212503. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -773.149720166 A.U. after 21 cycles Convg = 0.4633D-09 -V/T = 2.0806 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20885 -19.20881 -19.19310 -19.19234 -10.31962 Alpha occ. eigenvalues -- -10.31960 -10.30983 -10.30893 -10.20959 -10.20919 Alpha occ. eigenvalues -- -10.20688 -10.20457 -10.20456 -10.20062 -2.46144 Alpha occ. eigenvalues -- -1.49122 -1.48609 -1.48569 -1.04923 -1.04868 Alpha occ. eigenvalues -- -1.03369 -1.03239 -0.82909 -0.80138 -0.75747 Alpha occ. eigenvalues -- -0.75507 -0.73600 -0.72994 -0.60215 -0.58174 Alpha occ. eigenvalues -- -0.57186 -0.54554 -0.54322 -0.54010 -0.53659 Alpha occ. eigenvalues -- -0.51808 -0.48180 -0.46817 -0.46753 -0.46445 Alpha occ. eigenvalues -- -0.44980 -0.44924 -0.44399 -0.44180 -0.43535 Alpha occ. eigenvalues -- -0.41807 -0.40826 -0.40299 -0.40108 -0.39992 Alpha occ. eigenvalues -- -0.39961 -0.39780 -0.39125 -0.38837 -0.38772 Alpha occ. eigenvalues -- -0.38356 -0.38187 -0.37315 -0.37054 -0.36964 Alpha occ. eigenvalues -- -0.36891 -0.36252 -0.29353 -0.28662 -0.23163 Alpha occ. eigenvalues -- -0.23124 -0.21947 Alpha virt. eigenvalues -- -0.08309 -0.08216 -0.05164 -0.04781 -0.03934 Alpha virt. eigenvalues -- -0.02456 -0.00297 0.00003 0.00914 0.01662 Alpha virt. eigenvalues -- 0.03217 0.03918 0.04282 0.04761 0.05436 Alpha virt. eigenvalues -- 0.05511 0.05872 0.06724 0.06775 0.07530 Alpha virt. eigenvalues -- 0.11650 0.11917 0.13634 0.14649 0.15571 Alpha virt. eigenvalues -- 0.16023 0.16986 0.17217 0.18623 0.19155 Alpha virt. eigenvalues -- 0.19297 0.19807 0.20154 0.20296 0.20837 Alpha virt. eigenvalues -- 0.21675 0.22508 0.23209 0.23590 0.24789 Alpha virt. eigenvalues -- 0.25453 0.26384 0.26584 0.27156 0.28072 Alpha virt. eigenvalues -- 0.28327 0.29394 0.30381 0.30962 0.32889 Alpha virt. eigenvalues -- 0.33089 0.34136 0.34487 0.34882 0.35611 Alpha virt. eigenvalues -- 0.36967 0.37811 0.37992 0.38366 0.39649 Alpha virt. eigenvalues -- 0.39699 0.41535 0.42282 0.45072 0.45876 Alpha virt. eigenvalues -- 0.45976 0.48367 0.51351 0.51938 0.52463 Alpha virt. eigenvalues -- 0.53458 0.54014 0.56105 0.56214 0.56834 Alpha virt. eigenvalues -- 0.57869 0.58803 0.59471 0.59938 0.64776 Alpha virt. eigenvalues -- 0.66312 0.68053 0.69969 0.70834 0.71344 Alpha virt. eigenvalues -- 0.71855 0.74093 0.75689 0.79343 0.81598 Alpha virt. eigenvalues -- 0.82030 0.84772 0.85487 0.87438 0.88295 Alpha virt. eigenvalues -- 0.90925 0.91302 0.91698 0.95133 0.97774 Alpha virt. eigenvalues -- 1.02609 1.03957 1.08569 1.09884 1.12233 Alpha virt. eigenvalues -- 1.12701 1.14169 1.15071 1.15559 1.15913 Alpha virt. eigenvalues -- 1.16693 1.17080 1.18924 1.20545 1.21137 Alpha virt. eigenvalues -- 1.22472 1.24577 1.25792 1.26489 1.26603 Alpha virt. eigenvalues -- 1.28990 1.31478 1.32733 1.34537 1.39482 Alpha virt. eigenvalues -- 1.39949 1.69363 1.82968 1.83852 1.84893 Alpha virt. eigenvalues -- 14.74328 17.62045 19.55267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.898395 0.028667 -0.000298 0.023908 -0.002162 0.039278 2 C 0.028667 5.443358 0.498951 0.000259 -0.000569 0.005120 3 O -0.000298 0.498951 7.768847 -0.000463 0.000034 -0.000651 4 C 0.023908 0.000259 -0.000463 5.456142 0.501934 0.002079 5 O -0.002162 -0.000569 0.000034 0.501934 7.768119 -0.000566 6 C 0.039278 0.005120 -0.000651 0.002079 -0.000566 5.417565 7 O 0.000068 -0.000343 0.000030 -0.000392 0.000031 0.501974 8 C 0.040590 0.005148 -0.000645 0.002131 -0.000557 -0.013385 9 O 0.000192 -0.000347 0.000030 -0.000399 0.000031 0.000040 10 P 0.191801 0.009566 -0.001123 -0.016706 0.000062 0.011382 11 P 0.178733 -0.016565 0.000065 -0.000473 -0.001096 0.010493 12 C -0.070057 0.000657 -0.000001 0.000114 0.000010 0.000400 13 H -0.000336 -0.000004 0.000000 0.000076 -0.000002 -0.000017 14 H 0.010232 -0.000003 0.000000 -0.000018 0.000000 -0.000008 15 H -0.005656 0.000022 0.000000 0.000005 0.000000 0.000028 16 C -0.062954 0.000628 -0.000001 -0.012254 0.002249 -0.001697 17 H -0.001258 0.000009 0.000000 0.000296 -0.000475 -0.000058 18 H 0.009431 -0.000004 0.000000 0.001108 0.000035 0.000042 19 H -0.001218 0.000009 0.000000 0.000314 -0.000471 -0.000068 20 C -0.070464 0.000655 -0.000001 0.000166 0.000009 -0.010195 21 H 0.010209 -0.000003 0.000000 -0.000017 0.000000 0.000678 22 H -0.000367 -0.000004 0.000000 0.000068 -0.000002 0.003347 23 H -0.005136 0.000018 0.000000 0.000003 0.000000 -0.000979 24 C -0.094004 0.000838 -0.000010 0.000841 -0.000001 -0.001810 25 H -0.002918 0.000021 0.000000 0.000000 0.000000 -0.000032 26 H -0.003231 0.000022 0.000000 0.000001 0.000000 -0.000089 27 H 0.011508 -0.000010 0.000000 -0.000004 0.000000 0.000016 28 C -0.074929 -0.008227 0.000391 0.000614 -0.000001 0.000329 29 H -0.000430 0.000106 0.000001 0.000000 0.000000 -0.000014 30 H 0.010030 0.000076 -0.000004 -0.000004 0.000000 -0.000005 31 H -0.000101 0.002483 0.000212 0.000020 0.000000 0.000007 32 C -0.074806 -0.007959 0.000383 0.000609 -0.000001 -0.009282 33 H 0.010055 0.000078 -0.000004 -0.000004 0.000000 0.000654 34 H -0.000597 0.000087 0.000001 0.000000 0.000000 0.003049 35 H -0.000145 0.002478 0.000209 0.000019 0.000000 -0.001603 7 8 9 10 11 12 1 Mo 0.000068 0.040590 0.000192 0.191801 0.178733 -0.070057 2 C -0.000343 0.005148 -0.000347 0.009566 -0.016565 0.000657 3 O 0.000030 -0.000645 0.000030 -0.001123 0.000065 -0.000001 4 C -0.000392 0.002131 -0.000399 -0.016706 -0.000473 0.000114 5 O 0.000031 -0.000557 0.000031 0.000062 -0.001096 0.000010 6 C 0.501974 -0.013385 0.000040 0.011382 0.010493 0.000400 7 O 7.767240 0.000039 0.000000 -0.001290 -0.001395 -0.000008 8 C 0.000039 5.415320 0.501940 0.011139 0.010073 -0.009798 9 O 0.000000 0.501940 7.766814 -0.001307 -0.001423 0.000277 10 P -0.001290 0.011139 -0.001307 3.555428 0.005572 -0.004823 11 P -0.001395 0.010073 -0.001423 0.005572 3.563240 0.251523 12 C -0.000008 -0.009798 0.000277 -0.004823 0.251523 5.929350 13 H 0.000000 0.002858 0.000493 -0.000072 -0.022166 0.327232 14 H 0.000000 0.000684 0.000007 0.000391 -0.035393 0.313605 15 H 0.000000 -0.001103 -0.000053 0.003335 -0.035081 0.335317 16 C 0.000181 -0.001723 0.000184 0.001183 0.309757 -0.058315 17 H -0.000006 -0.000071 0.000000 -0.000009 -0.027124 0.002566 18 H 0.000000 0.000044 0.000000 -0.000019 -0.037291 0.001066 19 H 0.000000 -0.000052 -0.000007 -0.000009 -0.027027 -0.000017 20 C -0.000054 0.000409 -0.000007 -0.004379 0.254969 -0.069424 21 H 0.000007 -0.000008 0.000000 0.000362 -0.035482 0.000917 22 H 0.000705 -0.000018 0.000000 -0.000064 -0.022701 0.002674 23 H -0.000060 0.000025 0.000000 0.003265 -0.035428 0.001711 24 C 0.000114 -0.001758 0.000117 0.240849 -0.006679 -0.075137 25 H 0.000000 -0.000077 -0.000008 -0.034935 -0.003127 -0.016967 26 H -0.000007 -0.000031 0.000000 -0.035357 -0.002240 0.001992 27 H 0.000000 0.000016 0.000000 -0.031101 0.000945 0.001797 28 C -0.000008 -0.009013 0.001251 0.282462 0.001009 0.000000 29 H 0.000000 0.002780 0.000115 -0.025622 -0.000007 0.000003 30 H 0.000000 0.000656 0.000011 -0.033781 -0.000010 0.000003 31 H 0.000000 -0.001637 -0.000146 -0.029229 -0.000026 -0.000020 32 C 0.001076 0.000319 -0.000008 0.283894 0.000975 -0.000245 33 H 0.000011 -0.000006 0.000000 -0.033983 -0.000009 0.000000 34 H 0.000209 -0.000014 0.000000 -0.025519 -0.000004 0.000004 35 H -0.000147 0.000005 0.000000 -0.029071 -0.000027 0.000003 13 14 15 16 17 18 1 Mo -0.000336 0.010232 -0.005656 -0.062954 -0.001258 0.009431 2 C -0.000004 -0.000003 0.000022 0.000628 0.000009 -0.000004 3 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 4 C 0.000076 -0.000018 0.000005 -0.012254 0.000296 0.001108 5 O -0.000002 0.000000 0.000000 0.002249 -0.000475 0.000035 6 C -0.000017 -0.000008 0.000028 -0.001697 -0.000058 0.000042 7 O 0.000000 0.000000 0.000000 0.000181 -0.000006 0.000000 8 C 0.002858 0.000684 -0.001103 -0.001723 -0.000071 0.000044 9 O 0.000493 0.000007 -0.000053 0.000184 0.000000 0.000000 10 P -0.000072 0.000391 0.003335 0.001183 -0.000009 -0.000019 11 P -0.022166 -0.035393 -0.035081 0.309757 -0.027124 -0.037291 12 C 0.327232 0.313605 0.335317 -0.058315 0.002566 0.001066 13 H 0.428142 -0.011162 -0.011850 0.000333 0.000004 -0.000122 14 H -0.011162 0.481565 -0.016318 0.001393 -0.000026 0.000278 15 H -0.011850 -0.016318 0.478252 0.002415 -0.000022 -0.000016 16 C 0.000333 0.001393 0.002415 5.720978 0.349492 0.316585 17 H 0.000004 -0.000026 -0.000022 0.349492 0.424853 -0.017137 18 H -0.000122 0.000278 -0.000016 0.316585 -0.017137 0.499479 19 H 0.000553 -0.000074 -0.000008 0.349638 -0.011021 -0.017166 20 C 0.002636 0.001086 0.001599 -0.058720 0.000146 0.001032 21 H 0.000008 0.000947 0.000002 0.001412 -0.000087 0.000309 22 H -0.000018 0.000011 -0.000041 0.000341 0.000522 -0.000103 23 H -0.000043 0.000008 0.000030 0.002456 -0.000008 -0.000016 24 C 0.003015 0.000510 -0.028042 -0.000860 0.000017 0.000007 25 H 0.000763 -0.002724 0.043139 0.000176 -0.000001 -0.000003 26 H -0.000011 -0.000350 -0.001268 0.000162 -0.000001 -0.000003 27 H -0.000018 -0.000033 0.000022 -0.000001 0.000000 0.000000 28 C -0.000026 -0.000010 -0.000707 -0.000014 0.000000 0.000000 29 H -0.000001 -0.000001 0.000213 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000011 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000023 0.000000 0.000000 0.000000 32 C 0.000002 0.000000 -0.000102 -0.000014 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Mo -0.001218 -0.070464 0.010209 -0.000367 -0.005136 -0.094004 2 C 0.000009 0.000655 -0.000003 -0.000004 0.000018 0.000838 3 O 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000010 4 C 0.000314 0.000166 -0.000017 0.000068 0.000003 0.000841 5 O -0.000471 0.000009 0.000000 -0.000002 0.000000 -0.000001 6 C -0.000068 -0.010195 0.000678 0.003347 -0.000979 -0.001810 7 O 0.000000 -0.000054 0.000007 0.000705 -0.000060 0.000114 8 C -0.000052 0.000409 -0.000008 -0.000018 0.000025 -0.001758 9 O -0.000007 -0.000007 0.000000 0.000000 0.000000 0.000117 10 P -0.000009 -0.004379 0.000362 -0.000064 0.003265 0.240849 11 P -0.027027 0.254969 -0.035482 -0.022701 -0.035428 -0.006679 12 C -0.000017 -0.069424 0.000917 0.002674 0.001711 -0.075137 13 H 0.000553 0.002636 0.000008 -0.000018 -0.000043 0.003015 14 H -0.000074 0.001086 0.000947 0.000011 0.000008 0.000510 15 H -0.000008 0.001599 0.000002 -0.000041 0.000030 -0.028042 16 C 0.349638 -0.058720 0.001412 0.000341 0.002456 -0.000860 17 H -0.011021 0.000146 -0.000087 0.000522 -0.000008 0.000017 18 H -0.017166 0.001032 0.000309 -0.000103 -0.000016 0.000007 19 H 0.424858 0.002539 -0.000025 -0.000001 -0.000022 0.000017 20 C 0.002539 5.932412 0.312567 0.326553 0.331361 -0.077414 21 H -0.000025 0.312567 0.482077 -0.010948 -0.015254 0.000872 22 H -0.000001 0.326553 -0.010948 0.427158 -0.011154 0.002926 23 H -0.000022 0.331361 -0.015254 -0.011154 0.477553 -0.027562 24 C 0.000017 -0.077414 0.000872 0.002926 -0.027562 6.186353 25 H -0.000001 0.002334 -0.000316 -0.000013 -0.001380 0.297438 26 H 0.000000 -0.017021 -0.002573 0.000563 0.044552 0.295622 27 H 0.000000 0.001959 -0.000035 -0.000018 -0.000017 0.285926 28 C 0.000000 -0.000260 0.000000 0.000002 -0.000103 -0.065229 29 H 0.000000 0.000004 0.000000 0.000000 -0.000001 0.001439 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000108 31 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.002684 32 C 0.000000 0.000030 -0.000011 -0.000036 -0.000685 -0.065654 33 H 0.000000 0.000005 0.000000 0.000000 -0.000012 0.000177 34 H 0.000000 0.000005 -0.000001 -0.000003 0.000172 0.001323 35 H 0.000000 -0.000017 0.000000 0.000000 0.000021 0.002687 25 26 27 28 29 30 1 Mo -0.002918 -0.003231 0.011508 -0.074929 -0.000430 0.010030 2 C 0.000021 0.000022 -0.000010 -0.008227 0.000106 0.000076 3 O 0.000000 0.000000 0.000000 0.000391 0.000001 -0.000004 4 C 0.000000 0.000001 -0.000004 0.000614 0.000000 -0.000004 5 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 6 C -0.000032 -0.000089 0.000016 0.000329 -0.000014 -0.000005 7 O 0.000000 -0.000007 0.000000 -0.000008 0.000000 0.000000 8 C -0.000077 -0.000031 0.000016 -0.009013 0.002780 0.000656 9 O -0.000008 0.000000 0.000000 0.001251 0.000115 0.000011 10 P -0.034935 -0.035357 -0.031101 0.282462 -0.025622 -0.033781 11 P -0.003127 -0.002240 0.000945 0.001009 -0.000007 -0.000010 12 C -0.016967 0.001992 0.001797 0.000000 0.000003 0.000003 13 H 0.000763 -0.000011 -0.000018 -0.000026 -0.000001 0.000000 14 H -0.002724 -0.000350 -0.000033 -0.000010 -0.000001 0.000000 15 H 0.043139 -0.001268 0.000022 -0.000707 0.000213 -0.000011 16 C 0.000176 0.000162 -0.000001 -0.000014 0.000000 0.000000 17 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 18 H -0.000003 -0.000003 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.002334 -0.017021 0.001959 -0.000260 0.000004 0.000000 21 H -0.000316 -0.002573 -0.000035 0.000000 0.000000 0.000000 22 H -0.000013 0.000563 -0.000018 0.000002 0.000000 0.000000 23 H -0.001380 0.044552 -0.000017 -0.000103 -0.000001 0.000000 24 C 0.297438 0.295622 0.285926 -0.065229 0.001439 0.000108 25 H 0.499468 -0.006759 -0.004855 0.001697 0.000369 -0.000060 26 H -0.006759 0.502941 -0.004657 0.003135 0.000013 -0.000034 27 H -0.004855 -0.004657 0.467792 0.001155 -0.000171 0.000485 28 C 0.001697 0.003135 0.001155 5.769678 0.339420 0.321367 29 H 0.000369 0.000013 -0.000171 0.339420 0.448023 -0.016998 30 H -0.000060 -0.000034 0.000485 0.321367 -0.016998 0.489905 31 H -0.000027 -0.000025 -0.000030 0.349559 -0.011598 -0.015159 32 C 0.003105 0.001921 0.001171 -0.064678 0.002483 0.000303 33 H -0.000032 -0.000071 0.000500 0.000158 0.000008 0.001142 34 H 0.000008 0.000375 -0.000160 0.002500 -0.000021 0.000009 35 H -0.000024 -0.000027 -0.000030 0.000939 -0.000015 -0.000091 31 32 33 34 35 1 Mo -0.000101 -0.074806 0.010055 -0.000597 -0.000145 2 C 0.002483 -0.007959 0.000078 0.000087 0.002478 3 O 0.000212 0.000383 -0.000004 0.000001 0.000209 4 C 0.000020 0.000609 -0.000004 0.000000 0.000019 5 O 0.000000 -0.000001 0.000000 0.000000 0.000000 6 C 0.000007 -0.009282 0.000654 0.003049 -0.001603 7 O 0.000000 0.001076 0.000011 0.000209 -0.000147 8 C -0.001637 0.000319 -0.000006 -0.000014 0.000005 9 O -0.000146 -0.000008 0.000000 0.000000 0.000000 10 P -0.029229 0.283894 -0.033983 -0.025519 -0.029071 11 P -0.000026 0.000975 -0.000009 -0.000004 -0.000027 12 C -0.000020 -0.000245 0.000000 0.000004 0.000003 13 H 0.000000 0.000002 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000023 -0.000102 0.000000 -0.000001 0.000001 16 C 0.000000 -0.000014 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000003 0.000030 0.000005 0.000005 -0.000017 21 H 0.000000 -0.000011 0.000000 -0.000001 0.000000 22 H 0.000000 -0.000036 0.000000 -0.000003 0.000000 23 H 0.000001 -0.000685 -0.000012 0.000172 0.000021 24 C 0.002684 -0.065654 0.000177 0.001323 0.002687 25 H -0.000027 0.003105 -0.000032 0.000008 -0.000024 26 H -0.000025 0.001921 -0.000071 0.000375 -0.000027 27 H -0.000030 0.001171 0.000500 -0.000160 -0.000030 28 C 0.349559 -0.064678 0.000158 0.002500 0.000939 29 H -0.011598 0.002483 0.000008 -0.000021 -0.000015 30 H -0.015159 0.000303 0.001142 0.000009 -0.000091 31 H 0.412357 0.000915 -0.000078 -0.000016 0.000091 32 C 0.000915 5.769274 0.320897 0.339591 0.349317 33 H -0.000078 0.320897 0.491114 -0.017044 -0.015255 34 H -0.000016 0.339591 -0.017044 0.446423 -0.011482 35 H 0.000091 0.349317 -0.015255 -0.011482 0.412915 Mulliken atomic charges: 1 1 Mo 0.007973 2 C 0.034785 3 O -0.265954 4 C 0.040028 5 O -0.266612 6 C 0.043981 7 O -0.267976 8 C 0.045722 9 O -0.267798 10 P 0.707706 11 P 0.723421 12 C -0.866409 13 H 0.279734 14 H 0.255406 15 H 0.235876 16 C -0.863008 17 H 0.279399 18 H 0.242464 19 H 0.279258 20 C -0.864521 21 H 0.254394 22 H 0.280622 23 H 0.236683 24 C -0.879719 25 H 0.225741 26 H 0.222455 27 H 0.267846 28 C -0.852464 29 H 0.259903 30 H 0.242061 31 H 0.289738 32 C -0.852783 33 H 0.241697 34 H 0.261103 35 H 0.289251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.007973 2 C 0.034785 3 O -0.265954 4 C 0.040028 5 O -0.266612 6 C 0.043981 7 O -0.267976 8 C 0.045722 9 O -0.267798 10 P 0.707706 11 P 0.723421 12 C -0.095393 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.061889 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.092822 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.163677 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.060762 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.060732 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4569.3456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3123 Y= -10.9304 Z= -0.0042 Tot= 10.9349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9752 YY= -143.0409 ZZ= -150.5901 XY= -0.3205 XZ= -0.0105 YZ= 0.0080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.2269 YY= -3.8388 ZZ= -11.3880 XY= -0.3205 XZ= -0.0105 YZ= 0.0080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1083 YYY= -57.9712 ZZZ= 0.0155 XYY= 2.4331 XXY= -53.0448 XXZ= -0.0635 XZZ= -0.0259 YZZ= -14.0677 YYZ= -0.0284 XYZ= 0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2437.1071 YYYY= -2358.8851 ZZZZ= -2018.4910 XXXY= 7.8504 XXXZ= -0.3173 YYYX= -11.7775 YYYZ= -0.0891 ZZZX= -0.0982 ZZZY= 0.0935 XXYY= -882.7139 XXZZ= -667.2809 YYZZ= -637.4794 XXYZ= -0.0467 YYXZ= 0.0436 ZZXY= 1.0423 N-N= 1.277201218046D+03 E-N=-4.331806195793D+03 KE= 7.154987186465D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7197 LenP2D= 29246. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.073858931 -0.074996312 -0.000016573 2 6 -0.131076373 0.001127820 -0.000028845 3 8 0.150515818 -0.000109726 0.000004941 4 6 -0.004154113 -0.132680150 -0.000009544 5 8 -0.000195174 0.151532321 -0.000001067 6 6 -0.000718972 -0.002276765 -0.134138977 7 8 0.000251494 0.000042499 0.150261008 8 6 -0.000564974 -0.002237315 0.134295953 9 8 0.000225956 0.000047108 -0.150333876 10 15 -0.001284767 -0.001367089 -0.000122053 11 15 -0.004011952 -0.005774278 -0.000116977 12 6 0.017709503 -0.020546467 -0.003651690 13 1 -0.002034849 -0.011783226 0.011939049 14 1 0.020124876 0.006516493 0.003273649 15 1 0.003581136 -0.017381160 0.021621622 16 6 0.016247111 0.019734907 -0.000036991 17 1 -0.006642084 -0.005904320 -0.012570257 18 1 0.020356544 -0.005102711 0.000040100 19 1 -0.006721927 -0.005849355 0.012539582 20 6 0.018142533 -0.020590184 0.003831530 21 1 0.020308071 0.005761279 -0.003603142 22 1 -0.002726777 -0.011473448 -0.011847208 23 1 0.004759483 -0.017538639 -0.021943990 24 6 -0.029216015 0.043875716 0.000145840 25 1 -0.005492580 0.023093881 -0.012713008 26 1 -0.006292876 0.023553749 0.013106156 27 1 0.003720025 0.020516917 -0.000026427 28 6 0.007637244 0.012561169 -0.016684786 29 1 0.009459648 -0.003066973 0.013163412 30 1 -0.005511435 0.019613389 0.002312849 31 1 -0.012122434 -0.009198927 0.000436983 32 6 0.007853378 0.012678562 0.016712056 33 1 -0.005178437 0.019719368 -0.002504408 34 1 0.009304525 -0.003473426 -0.013046911 35 1 -0.012392673 -0.009024706 -0.000288001 ------------------------------------------------------------------- Cartesian Forces: Max 0.151532321 RMS 0.042142982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.417414171 RMS 0.048378326 Search for a local minimum. Step number 1 out of a maximum of 193 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 0.04314 0.04314 Eigenvalues --- 0.04314 0.04314 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 0.10138 0.12543 0.12543 0.13962 Eigenvalues --- 0.13962 0.13962 0.13962 0.14384 0.14384 Eigenvalues --- 0.14384 0.14384 0.14384 0.15471 0.15471 Eigenvalues --- 0.15471 0.15471 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.21296 0.21296 0.21296 0.21296 0.21296 Eigenvalues --- 0.21296 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35901456D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.21720241 RMS(Int)= 0.00530793 Iteration 2 RMS(Cart)= 0.02278488 RMS(Int)= 0.00009855 Iteration 3 RMS(Cart)= 0.00021600 RMS(Int)= 0.00007111 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.01944 0.00000 -0.01013 -0.01013 3.88271 R2 3.89284 -0.01885 0.00000 -0.00982 -0.00982 3.88301 R3 3.89284 -0.01612 0.00000 -0.00840 -0.00840 3.88444 R4 3.89284 -0.01604 0.00000 -0.00836 -0.00836 3.88448 R5 4.51645 0.14948 0.00000 0.08133 0.08133 4.59778 R6 4.51645 0.09910 0.00000 0.05392 0.05392 4.57036 R7 2.49444 -0.15052 0.00000 -0.04688 -0.04688 2.44756 R8 2.49444 -0.15153 0.00000 -0.04720 -0.04720 2.44724 R9 2.49444 -0.15026 0.00000 -0.04680 -0.04680 2.44764 R10 2.49444 -0.15033 0.00000 -0.04683 -0.04683 2.44761 R11 3.53379 0.00186 0.00000 0.00090 0.00090 3.53468 R12 3.53379 0.00626 0.00000 0.00301 0.00301 3.53680 R13 3.53379 0.00611 0.00000 0.00294 0.00294 3.53673 R14 3.53379 0.01976 0.00000 0.00949 0.00949 3.54328 R15 3.53379 0.00503 0.00000 0.00242 0.00242 3.53621 R16 3.53379 0.02033 0.00000 0.00977 0.00977 3.54356 R17 2.02201 0.01669 0.00000 0.00661 0.00661 2.02862 R18 2.02201 0.02056 0.00000 0.00815 0.00815 2.03015 R19 2.02201 -0.01433 0.00000 -0.00568 -0.00568 2.01633 R20 2.02201 0.01526 0.00000 0.00604 0.00604 2.02805 R21 2.02201 0.02036 0.00000 0.00807 0.00807 2.03007 R22 2.02201 0.01524 0.00000 0.00604 0.00604 2.02805 R23 2.02201 0.02059 0.00000 0.00816 0.00816 2.03016 R24 2.02201 0.01650 0.00000 0.00654 0.00654 2.02854 R25 2.02201 -0.01571 0.00000 -0.00622 -0.00622 2.01578 R26 2.02201 -0.02068 0.00000 -0.00819 -0.00819 2.01382 R27 2.02201 -0.02151 0.00000 -0.00852 -0.00852 2.01348 R28 2.02201 0.02052 0.00000 0.00813 0.00813 2.03014 R29 2.02201 0.01646 0.00000 0.00652 0.00652 2.02853 R30 2.02201 0.01995 0.00000 0.00791 0.00791 2.02991 R31 2.02201 0.01507 0.00000 0.00597 0.00597 2.02798 R32 2.02201 0.01999 0.00000 0.00792 0.00792 2.02993 R33 2.02201 0.01636 0.00000 0.00648 0.00648 2.02849 R34 2.02201 0.01518 0.00000 0.00601 0.00601 2.02802 A1 1.57080 -0.14371 0.00000 -0.06580 -0.06580 1.50500 A2 1.57080 -0.00024 0.00000 -0.00013 -0.00012 1.57068 A3 1.57080 -0.00015 0.00000 -0.00009 -0.00008 1.57071 A4 1.57080 -0.14739 0.00000 -0.06748 -0.06748 1.50331 A5 1.57080 -0.00123 0.00000 -0.00065 -0.00065 1.57014 A6 1.57080 -0.00120 0.00000 -0.00063 -0.00063 1.57016 A7 1.57080 -0.12631 0.00000 -0.05783 -0.05783 1.51297 A8 1.57080 0.00162 0.00000 0.00086 0.00085 1.57164 A9 1.57080 0.00012 0.00000 0.00007 -0.00004 1.57076 A10 1.57080 0.00081 0.00000 0.00043 0.00041 1.57121 A11 1.57080 0.00027 0.00000 0.00015 0.00008 1.57087 A12 1.57080 0.41741 0.00000 0.19111 0.19111 1.76191 A13 1.91063 0.11375 0.00000 0.06373 0.06384 1.97447 A14 1.91063 -0.03195 0.00000 -0.01649 -0.01630 1.89434 A15 1.91063 -0.03176 0.00000 -0.01637 -0.01618 1.89445 A16 1.91063 -0.04158 0.00000 -0.02262 -0.02256 1.88808 A17 1.91063 -0.04139 0.00000 -0.02249 -0.02244 1.88820 A18 1.91063 0.03292 0.00000 0.01424 0.01377 1.92440 A19 1.91063 0.01219 0.00000 0.00829 0.00810 1.91874 A20 1.91063 0.00347 0.00000 0.00069 0.00076 1.91140 A21 1.91063 0.01335 0.00000 0.00891 0.00873 1.91936 A22 1.91063 -0.02865 0.00000 -0.01715 -0.01706 1.89357 A23 1.91063 0.02931 0.00000 0.01696 0.01669 1.92732 A24 1.91063 -0.02966 0.00000 -0.01769 -0.01760 1.89303 A25 1.91063 -0.01124 0.00000 -0.00614 -0.00612 1.90451 A26 1.91063 0.00764 0.00000 0.00414 0.00411 1.91474 A27 1.91063 0.02388 0.00000 0.01249 0.01247 1.92310 A28 1.91063 -0.00206 0.00000 -0.00134 -0.00134 1.90930 A29 1.91063 -0.01152 0.00000 -0.00633 -0.00631 1.90433 A30 1.91063 -0.00670 0.00000 -0.00281 -0.00287 1.90776 A31 1.91063 -0.00373 0.00000 -0.00197 -0.00197 1.90866 A32 1.91063 0.00887 0.00000 0.00467 0.00467 1.91530 A33 1.91063 -0.00378 0.00000 -0.00199 -0.00199 1.90864 A34 1.91063 -0.00146 0.00000 -0.00067 -0.00067 1.90996 A35 1.91063 0.00153 0.00000 0.00063 0.00063 1.91126 A36 1.91063 -0.00143 0.00000 -0.00066 -0.00066 1.90997 A37 1.91063 0.00706 0.00000 0.00381 0.00378 1.91442 A38 1.91063 -0.01138 0.00000 -0.00619 -0.00618 1.90445 A39 1.91063 0.02572 0.00000 0.01345 0.01343 1.92406 A40 1.91063 -0.00200 0.00000 -0.00133 -0.00133 1.90931 A41 1.91063 -0.00772 0.00000 -0.00337 -0.00343 1.90720 A42 1.91063 -0.01169 0.00000 -0.00637 -0.00634 1.90429 A43 1.91063 0.01366 0.00000 0.00727 0.00724 1.91787 A44 1.91063 0.01308 0.00000 0.00696 0.00693 1.91756 A45 1.91063 -0.00314 0.00000 -0.00202 -0.00202 1.90862 A46 1.91063 -0.00227 0.00000 -0.00038 -0.00044 1.91020 A47 1.91063 -0.01068 0.00000 -0.00591 -0.00590 1.90473 A48 1.91063 -0.01065 0.00000 -0.00591 -0.00591 1.90473 A49 1.91063 -0.00120 0.00000 -0.00065 -0.00065 1.90998 A50 1.91063 0.00781 0.00000 0.00410 0.00411 1.91474 A51 1.91063 -0.00432 0.00000 -0.00227 -0.00227 1.90836 A52 1.91063 -0.00222 0.00000 -0.00107 -0.00107 1.90956 A53 1.91063 0.00088 0.00000 0.00032 0.00032 1.91095 A54 1.91063 -0.00095 0.00000 -0.00044 -0.00043 1.91020 A55 1.91063 0.00785 0.00000 0.00413 0.00413 1.91476 A56 1.91063 -0.00130 0.00000 -0.00070 -0.00070 1.90993 A57 1.91063 -0.00434 0.00000 -0.00228 -0.00228 1.90835 A58 1.91063 -0.00216 0.00000 -0.00104 -0.00104 1.90960 A59 1.91063 -0.00096 0.00000 -0.00044 -0.00044 1.91019 A60 1.91063 0.00091 0.00000 0.00033 0.00033 1.91097 A61 3.14159 0.00028 0.00000 0.00013 0.00013 3.14172 A62 3.14159 0.00048 0.00000 0.00022 0.00022 3.14181 A63 3.14159 -0.00010 0.00000 -0.00005 -0.00005 3.14154 A64 3.14159 -0.00012 0.00000 -0.00005 -0.00005 3.14154 A65 3.14159 -0.00012 0.00000 -0.00006 -0.00007 3.14152 A66 3.14159 -0.00039 0.00000 -0.00020 -0.00021 3.14139 A67 3.14159 -0.00243 0.00000 -0.00129 -0.00128 3.14032 A68 3.14159 0.00001 0.00000 0.00001 0.00001 3.14160 A69 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A70 3.14159 -0.00047 0.00000 -0.00022 -0.00022 3.14138 A71 3.14159 0.00043 0.00000 0.00020 0.00020 3.14179 D1 3.13965 -0.00016 0.00000 -0.00011 -0.00011 3.13954 D2 1.04526 0.00067 0.00000 -0.00134 -0.00132 1.04394 D3 -1.04914 -0.00064 0.00000 0.00134 0.00132 -1.04782 D4 -1.57274 -0.00040 0.00000 -0.00024 -0.00028 -1.57302 D5 2.61605 0.00044 0.00000 -0.00147 -0.00149 2.61457 D6 0.52166 -0.00088 0.00000 0.00121 0.00115 0.52281 D7 1.56886 -0.00001 0.00000 -0.00002 0.00000 1.56886 D8 -0.52554 0.00082 0.00000 -0.00125 -0.00120 -0.52674 D9 -2.61993 -0.00049 0.00000 0.00143 0.00143 -2.61850 D10 -0.00194 -0.00028 0.00000 -0.00017 -0.00016 -0.00210 D11 -2.09633 0.00056 0.00000 -0.00140 -0.00136 -2.09770 D12 2.09246 -0.00075 0.00000 0.00128 0.00127 2.09373 D13 -2.09633 0.02555 0.00000 0.01551 0.01549 -2.08085 D14 -0.00194 0.00005 0.00000 0.00000 0.00000 -0.00194 D15 2.09246 -0.02599 0.00000 -0.01580 -0.01578 2.07668 D16 2.61605 0.02678 0.00000 0.01616 0.01614 2.63220 D17 -1.57274 0.00128 0.00000 0.00065 0.00065 -1.57209 D18 0.52166 -0.02475 0.00000 -0.01514 -0.01512 0.50654 D19 -0.52554 0.02435 0.00000 0.01487 0.01485 -0.51069 D20 1.56886 -0.00115 0.00000 -0.00064 -0.00064 1.56822 D21 -2.61993 -0.02718 0.00000 -0.01643 -0.01641 -2.63635 D22 1.04526 0.02516 0.00000 0.01530 0.01529 1.06054 D23 3.13965 -0.00034 0.00000 -0.00021 -0.00020 3.13945 D24 -1.04914 -0.02637 0.00000 -0.01600 -0.01598 -1.06511 D25 -1.04686 -0.00655 0.00000 -0.00397 -0.00398 -1.05084 D26 1.04753 0.00705 0.00000 0.00428 0.00430 1.05183 D27 -3.14126 0.00009 0.00000 0.00006 0.00006 -3.14120 D28 1.04753 -0.00148 0.00000 0.00102 0.00080 1.04833 D29 -3.14126 0.01211 0.00000 0.00926 0.00908 -3.13218 D30 -1.04686 0.00515 0.00000 0.00504 0.00484 -1.04202 D31 -3.14126 -0.01197 0.00000 -0.00917 -0.00898 3.13295 D32 -1.04686 0.00163 0.00000 -0.00092 -0.00070 -1.04756 D33 1.04753 -0.00533 0.00000 -0.00514 -0.00494 1.04259 D34 1.30602 0.04268 0.00000 0.02424 0.02427 1.33029 D35 -2.88277 0.04401 0.00000 0.02505 0.02507 -2.85770 D36 -0.78837 0.04498 0.00000 0.02563 0.02566 -0.76272 D37 -0.78837 -0.05161 0.00000 -0.02987 -0.02992 -0.81830 D38 1.30602 -0.05028 0.00000 -0.02906 -0.02912 1.27691 D39 -2.88277 -0.04931 0.00000 -0.02847 -0.02853 -2.91130 D40 -2.88277 0.00438 0.00000 0.00281 0.00284 -2.87993 D41 -0.78837 0.00571 0.00000 0.00362 0.00365 -0.78473 D42 1.30602 0.00668 0.00000 0.00420 0.00423 1.31025 D43 2.91065 -0.04417 0.00000 -0.02515 -0.02517 2.88547 D44 -1.27814 -0.04280 0.00000 -0.02432 -0.02434 -1.30249 D45 0.81625 -0.04514 0.00000 -0.02574 -0.02576 0.79049 D46 -1.27815 0.05035 0.00000 0.02911 0.02916 -1.24899 D47 0.81625 0.05172 0.00000 0.02994 0.02999 0.84624 D48 2.91065 0.04938 0.00000 0.02852 0.02857 2.93922 D49 0.81625 -0.00575 0.00000 -0.00365 -0.00368 0.81257 D50 2.91065 -0.00439 0.00000 -0.00282 -0.00285 2.90780 D51 -1.27814 -0.00673 0.00000 -0.00424 -0.00426 -1.28241 D52 1.27453 -0.01235 0.00000 -0.00794 -0.00799 1.26654 D53 -2.91426 -0.01708 0.00000 -0.01081 -0.01088 -2.92513 D54 -0.81986 -0.00598 0.00000 -0.00407 -0.00410 -0.82396 D55 -0.81986 -0.00651 0.00000 -0.00335 -0.00339 -0.82325 D56 1.27454 -0.01124 0.00000 -0.00622 -0.00627 1.26826 D57 -2.91426 -0.00014 0.00000 0.00051 0.00051 -2.91375 D58 -2.91426 0.02941 0.00000 0.01844 0.01852 -2.89574 D59 -0.81986 0.02468 0.00000 0.01557 0.01564 -0.80422 D60 1.27453 0.03578 0.00000 0.02230 0.02241 1.29695 D61 1.04993 -0.00110 0.00000 -0.00069 -0.00068 1.04924 D62 -3.13886 0.00026 0.00000 0.00014 0.00014 -3.13872 D63 -1.04447 0.00163 0.00000 0.00097 0.00097 -1.04350 D64 -3.13886 -0.00159 0.00000 -0.00061 -0.00071 -3.13957 D65 -1.04447 -0.00023 0.00000 0.00021 0.00012 -1.04435 D66 1.04993 0.00113 0.00000 0.00104 0.00095 1.05087 D67 -1.04447 -0.00140 0.00000 -0.00119 -0.00109 -1.04556 D68 1.04993 -0.00004 0.00000 -0.00036 -0.00027 1.04966 D69 -3.13886 0.00133 0.00000 0.00047 0.00056 -3.13830 D70 2.96346 0.01709 0.00000 0.01085 0.01092 2.97438 D71 -1.22533 0.01200 0.00000 0.00776 0.00782 -1.21751 D72 0.86907 0.00647 0.00000 0.00441 0.00444 0.87351 D73 0.86907 -0.02396 0.00000 -0.01515 -0.01522 0.85385 D74 2.96346 -0.02905 0.00000 -0.01824 -0.01832 2.94514 D75 -1.22533 -0.03458 0.00000 -0.02159 -0.02170 -1.24703 D76 -1.22533 0.01134 0.00000 0.00631 0.00636 -1.21897 D77 0.86907 0.00625 0.00000 0.00322 0.00326 0.87233 D78 2.96346 0.00072 0.00000 -0.00013 -0.00012 2.96334 Item Value Threshold Converged? Maximum Force 0.417414 0.000450 NO RMS Force 0.048378 0.000300 NO Maximum Displacement 0.937313 0.001800 NO RMS Displacement 0.236785 0.001200 NO Predicted change in Energy=-1.822552D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.026569 0.355448 -0.000114 2 6 0 -2.027459 0.305295 -0.000128 3 8 0 -3.322260 0.273515 -0.000131 4 6 0 -0.058449 -1.697594 0.000056 5 8 0 -0.112318 -2.991497 0.000163 6 6 0 0.026382 0.353940 -2.055668 7 8 0 0.026472 0.353071 -3.350900 8 6 0 0.026412 0.354326 2.055464 9 8 0 0.026499 0.353705 3.350685 10 15 0 -0.196700 2.778220 0.000185 11 15 0 2.433206 0.115880 -0.000244 12 6 0 3.154713 0.909016 1.537963 13 1 0 2.927163 0.296059 2.389375 14 1 0 4.220607 0.995258 1.435117 15 1 0 2.734727 1.879004 1.683611 16 6 0 2.880527 -1.701145 0.003302 17 1 0 2.475501 -2.168927 -0.873561 18 1 0 3.949085 -1.811725 0.006157 19 1 0 2.471048 -2.166577 0.879343 20 6 0 3.155015 0.902141 -1.542012 21 1 0 4.225409 0.943345 -1.460076 22 1 0 2.885407 0.311640 -2.396958 23 1 0 2.773037 1.890401 -1.665704 24 6 0 1.448748 3.667692 0.003827 25 1 0 2.002612 3.401801 0.874562 26 1 0 2.005423 3.402948 -0.865248 27 1 0 1.279978 4.728654 0.004214 28 6 0 -1.139784 3.288667 1.534099 29 1 0 -0.490913 3.232806 2.387413 30 1 0 -1.496042 4.295818 1.421864 31 1 0 -1.973885 2.628232 1.674713 32 6 0 -1.133817 3.289784 -1.536965 33 1 0 -1.466576 4.306220 -1.436878 34 1 0 -0.489684 3.207794 -2.391728 35 1 0 -1.983325 2.646777 -1.665796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054640 0.000000 3 O 3.349831 1.295191 0.000000 4 C 2.054802 2.808659 3.812838 0.000000 5 O 3.349826 3.812690 4.578650 1.295023 0.000000 6 C 2.055555 2.906178 3.930025 2.905510 3.929074 7 O 3.350788 3.930470 4.737931 3.929548 4.736562 8 C 2.055578 2.906243 3.930089 2.905560 3.929127 9 O 3.350799 3.930526 4.737994 3.929601 4.736628 10 P 2.433038 3.076855 4.005330 4.477949 5.770334 11 P 2.418532 4.464685 5.757624 3.081726 4.016900 12 C 3.529504 5.439219 6.687359 4.414067 5.315291 13 H 3.758541 5.500735 6.690705 4.312468 5.074919 14 H 4.478749 6.447813 7.712048 5.255585 6.060325 15 H 3.534158 5.290553 6.488426 4.840274 5.887397 16 C 3.517764 5.302277 6.509521 2.938981 3.259163 17 H 3.623899 5.211651 6.351569 2.721445 2.852511 18 H 4.481385 6.340417 7.564438 4.009164 4.229290 19 H 3.620709 5.207704 6.347436 2.718722 2.850830 20 C 3.530368 5.439822 6.687873 4.411684 5.311703 21 H 4.484124 6.452667 7.716697 5.240037 6.035823 22 H 3.730916 5.466359 6.654423 4.295229 5.063917 23 H 3.559965 5.322731 6.522353 4.864749 5.910441 24 C 3.604659 4.836294 5.855166 5.572967 6.839718 25 H 3.734978 5.157024 6.237428 5.569252 6.790564 26 H 3.735181 5.158297 6.239069 5.569906 6.791369 27 H 4.549284 5.523157 6.405379 6.564151 7.844695 28 C 3.509695 3.470206 4.025942 5.327793 6.545923 29 H 3.774554 4.078191 4.740706 5.495029 6.677144 30 H 4.457228 4.269513 4.640697 6.325283 7.552542 31 H 3.460116 2.864262 3.188716 5.018580 6.152309 32 C 3.509806 3.473851 4.031007 5.328489 6.546810 33 H 4.461207 4.287918 4.665888 6.331934 7.560144 34 H 3.757953 4.063128 4.727919 5.474434 6.655431 35 H 3.473379 2.873837 3.193674 5.035253 6.169783 6 7 8 9 10 6 C 0.000000 7 O 1.295233 0.000000 8 C 4.111132 5.406365 0.000000 9 O 5.406353 6.701585 1.295221 0.000000 10 P 3.186445 4.142575 3.185784 4.141732 0.000000 11 P 3.173995 4.132254 3.174186 4.132496 3.742254 12 C 4.796743 5.830604 3.218968 3.657875 4.134084 13 H 5.308134 6.431797 2.920488 3.056353 4.650578 14 H 5.494396 6.396024 4.287994 4.655269 4.974996 15 H 4.862423 5.916876 3.130159 3.527063 3.497968 16 C 4.075399 4.859640 4.072138 4.855189 5.434524 17 H 3.709503 4.300630 4.576465 5.495956 5.690198 18 H 4.932426 5.598487 4.927353 5.591211 6.185076 19 H 4.576427 5.497230 3.703304 4.293620 5.686899 20 C 3.217563 3.655316 4.798968 5.833256 4.139086 21 H 4.281817 4.642705 5.507953 6.412639 5.005415 22 H 2.879634 3.014171 5.291478 6.419542 4.618408 23 H 3.171261 3.570278 4.873455 5.921913 3.518912 24 C 4.152782 4.925828 4.148573 4.920037 1.870474 25 H 4.667032 5.572648 3.819294 4.396259 2.447521 26 H 3.824938 4.404142 4.662740 5.566697 2.447163 27 H 4.995272 5.654538 4.991374 5.648916 2.446383 28 C 4.781108 5.817310 3.200343 3.643378 1.871592 29 H 5.319439 6.441180 2.943377 3.079746 2.447870 30 H 5.472605 6.375154 4.272550 4.645292 2.452053 31 H 4.805123 5.868098 3.052345 3.461776 2.446411 32 C 3.199109 3.641555 4.782112 5.818593 1.871555 33 H 4.269935 4.638973 5.481144 6.385327 2.452044 34 H 2.919545 3.055466 5.309064 6.433318 2.447779 35 H 3.073764 3.484243 4.810629 5.870490 2.446385 11 12 13 14 15 11 P 0.000000 12 C 1.875024 0.000000 13 H 2.446781 1.073499 0.000000 14 H 2.455273 1.074311 1.752850 0.000000 15 H 2.456601 1.066995 1.743804 1.746595 0.000000 16 C 1.871279 3.040280 3.111967 3.334140 3.957545 17 H 2.446387 3.968691 4.114231 4.288059 4.795005 18 H 2.452262 3.221784 3.341677 3.161455 4.232021 19 H 2.446368 3.218766 2.924519 3.656096 4.133171 20 C 1.875170 3.079982 3.984351 3.163456 3.396402 21 H 2.455158 3.183678 4.113721 2.895663 3.602827 22 H 2.446844 3.989108 4.786540 4.115202 4.373829 23 H 2.457268 3.372280 4.359971 3.537206 3.349553 24 C 3.685722 3.588061 4.386851 4.107761 2.770347 25 H 3.427532 2.825139 3.577022 3.320418 1.873356 26 H 3.425792 3.649107 4.592923 3.999461 3.057936 27 H 4.754750 4.522902 5.296236 4.963167 3.613471 28 C 5.018670 4.909731 5.121256 5.831236 4.125693 29 H 4.895571 4.405923 4.506411 5.302067 3.568316 30 H 5.910437 5.754427 6.041432 6.601057 4.879437 31 H 5.342270 5.410815 5.474491 6.410596 4.767856 32 C 5.015859 5.789190 6.392973 6.539723 5.227624 33 H 5.901794 6.461190 7.072945 7.180172 5.768863 34 H 4.880821 5.831678 6.558353 6.459636 5.363851 35 H 5.355862 6.299469 6.788460 7.129653 5.836782 16 17 18 19 20 16 C 0.000000 17 H 1.073199 0.000000 18 H 1.074268 1.752982 0.000000 19 H 1.073195 1.752911 1.752988 0.000000 20 C 3.039809 3.215591 3.223731 3.968350 0.000000 21 H 3.308098 3.618344 3.133146 4.268757 1.074316 22 H 3.132503 2.939723 3.378617 4.128850 1.073458 23 H 3.961860 4.146584 4.228941 4.798701 1.066707 24 C 5.556474 5.990839 6.022931 5.987514 3.598505 25 H 5.250703 5.857692 5.632382 5.588049 3.662807 26 H 5.250900 5.591675 5.632937 5.854914 2.834361 27 H 6.626015 7.055238 7.064042 7.051859 4.533076 28 C 6.588207 6.975130 7.365134 6.574687 5.796832 29 H 6.433853 6.972251 7.129605 6.340413 5.845098 30 H 7.558455 7.926857 8.303958 7.602282 6.475641 31 H 6.715835 7.021642 7.588074 6.586368 6.295420 32 C 6.587622 6.577599 7.364952 6.971763 4.908660 33 H 7.553798 7.601633 8.297047 7.922554 5.740898 34 H 6.418113 6.325051 7.116747 6.953395 4.395666 35 H 6.734046 6.610580 7.607046 7.034739 5.427855 21 22 23 24 25 21 H 0.000000 22 H 1.752828 0.000000 23 H 1.746019 1.743516 0.000000 24 C 4.156312 4.369307 2.774858 0.000000 25 H 4.054055 4.585985 3.054641 1.065665 0.000000 26 H 3.366274 3.560434 1.875568 1.065490 1.739813 27 H 5.014805 5.277598 3.615733 1.074302 1.743630 28 C 6.576543 6.365380 5.244430 3.030823 3.212855 29 H 6.502961 6.543925 5.374307 3.103690 2.921463 30 H 7.230467 7.046571 5.791730 3.328236 3.652312 31 H 7.148216 6.749653 5.851157 3.948006 4.129307 32 C 5.850897 5.075736 4.151910 3.030924 3.957928 33 H 6.611215 5.984829 4.884962 3.313980 4.265676 34 H 5.312984 4.447355 3.592767 3.115720 4.113128 35 H 6.441458 5.449037 4.816127 3.950827 4.786562 26 27 28 29 30 26 H 0.000000 27 H 1.743483 0.000000 28 C 3.957557 3.204584 0.000000 29 H 4.103712 3.324644 1.073451 0.000000 30 H 4.276489 3.146961 1.074183 1.752873 0.000000 31 H 4.783981 4.217815 1.073159 1.752899 1.753029 32 C 3.212295 3.204995 3.071070 3.977099 3.146105 33 H 3.632828 3.130297 3.157358 4.090151 2.858912 34 H 2.931516 3.344437 3.980112 4.779207 4.091459 35 H 4.137969 4.215721 3.370893 4.358810 3.534180 31 32 33 34 35 31 H 0.000000 32 C 3.385002 0.000000 33 H 3.571414 1.074192 0.000000 34 H 4.367458 1.073430 1.752883 0.000000 35 H 3.340574 1.073182 1.753051 1.752907 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 0.013202 0.522129 -0.000028 2 6 0 -1.374651 2.037190 0.000146 3 8 0 -2.249395 2.992356 0.000251 4 6 0 1.433843 2.006714 -0.000935 5 8 0 2.328984 2.942560 -0.001506 6 6 0 0.014820 0.523698 2.055525 7 8 0 0.015926 0.524479 3.350758 8 6 0 0.013241 0.522633 -2.055606 9 8 0 0.013332 0.522755 -3.350827 10 15 0 -1.887621 -0.996603 0.000571 11 15 0 1.854305 -1.046194 -0.000194 12 6 0 1.782413 -2.116316 -1.538175 13 1 0 2.066131 -1.527542 -2.389790 14 1 0 2.459247 -2.944251 -1.435391 15 1 0 0.792155 -2.486134 -1.683435 16 6 0 3.473906 -0.108880 -0.004438 17 1 0 3.530515 0.507479 0.872291 18 1 0 4.294397 -0.802304 -0.007425 19 1 0 3.525171 0.508728 -0.880611 20 6 0 1.788568 -2.111186 1.541797 21 1 0 2.500919 -2.911176 1.459783 22 1 0 2.027492 -1.507347 2.396552 23 1 0 0.811577 -2.521011 1.665880 24 6 0 -1.387904 -2.799085 -0.002891 25 1 0 -0.812584 -3.014072 -0.873770 26 1 0 -0.810903 -3.016565 0.866040 27 1 0 -2.269518 -3.412991 -0.002879 28 6 0 -2.909794 -0.671111 -1.533076 29 1 0 -2.419968 -1.100171 -2.386466 30 1 0 -3.882572 -1.112571 -1.420444 31 1 0 -3.012136 0.387841 -1.673856 32 6 0 -2.905475 -0.675605 1.537988 33 1 0 -3.868721 -1.140478 1.438298 34 1 0 -2.399553 -1.082815 2.392666 35 1 0 -3.030971 0.382418 1.666660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643954 0.3097009 0.2840720 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1267.1973576123 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 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= 7503 NPrTT= 49294 LenC2= 7184 LenP2D= 28993. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216212503. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.245961296 A.U. after 18 cycles Convg = 0.3999D-09 -V/T = 2.0809 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7184 LenP2D= 28993. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.076230474 -0.072982002 -0.000046109 2 6 -0.112234347 0.003427652 -0.000019276 3 8 0.130615297 0.000829951 -0.000002436 4 6 -0.005017394 -0.114073270 -0.000013475 5 8 0.002424359 0.132464474 -0.000009648 6 6 0.001776458 0.000496441 -0.118064625 7 8 -0.000198463 -0.000315143 0.131885235 8 6 0.001905236 0.000519977 0.118208145 9 8 -0.000222235 -0.000332832 -0.131947060 10 15 0.008892996 -0.011676044 -0.000033652 11 15 -0.006836861 0.006361834 -0.000135773 12 6 0.016129943 -0.011748017 -0.015935022 13 1 -0.003911103 -0.008572798 0.010118809 14 1 0.017359460 0.002677263 0.003410732 15 1 -0.006790276 0.012389510 0.001655850 16 6 0.017303327 0.016654513 -0.000035584 17 1 -0.005706174 -0.004934656 -0.010358217 18 1 0.016546062 -0.005824375 0.000036266 19 1 -0.005763831 -0.004877877 0.010333190 20 6 0.016145386 -0.012397523 0.015902160 21 1 0.017396965 0.002147671 -0.003664567 22 1 -0.004427631 -0.008310042 -0.009995015 23 1 -0.006386733 0.013131336 -0.001269195 24 6 -0.024051286 0.016606077 0.000038055 25 1 0.007410283 -0.003474653 0.014731591 26 1 0.007532192 -0.003516895 -0.014874679 27 1 0.002867908 0.017548305 0.000013475 28 6 0.004060349 0.013498588 -0.015842445 29 1 0.008698330 -0.001889882 0.010735545 30 1 -0.006828935 0.015818688 0.002528360 31 1 -0.009247006 -0.008535033 0.000545794 32 6 0.004224259 0.013629553 0.015864944 33 1 -0.006563626 0.015936183 -0.002677817 34 1 0.008606225 -0.002240302 -0.010647011 35 1 -0.009478659 -0.008436673 -0.000436545 ------------------------------------------------------------------- Cartesian Forces: Max 0.132464474 RMS 0.036820987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132451872 RMS 0.021571492 Search for a local minimum. Step number 2 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 5.28D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.633 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.21140510 RMS(Int)= 0.00530417 Iteration 2 RMS(Cart)= 0.02204683 RMS(Int)= 0.00015582 Iteration 3 RMS(Cart)= 0.00022162 RMS(Int)= 0.00013990 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88271 -0.01848 -0.01013 0.00000 -0.01013 3.87258 R2 3.88301 -0.01827 -0.00982 0.00000 -0.00982 3.87319 R3 3.88444 -0.01382 -0.00840 0.00000 -0.00840 3.87604 R4 3.88448 -0.01374 -0.00836 0.00000 -0.00836 3.87612 R5 4.59778 0.05342 0.08133 0.00000 0.08133 4.67911 R6 4.57036 0.06107 0.05392 0.00000 0.05392 4.62428 R7 2.44756 -0.13060 -0.04688 0.00000 -0.04688 2.40067 R8 2.44724 -0.13245 -0.04720 0.00000 -0.04720 2.40004 R9 2.44764 -0.13188 -0.04680 0.00000 -0.04680 2.40083 R10 2.44761 -0.13195 -0.04683 0.00000 -0.04683 2.40079 R11 3.53468 0.00744 0.00090 0.00000 0.00090 3.53558 R12 3.53680 0.00515 0.00301 0.00000 0.00301 3.53981 R13 3.53673 0.00504 0.00294 0.00000 0.00294 3.53966 R14 3.54328 0.00593 0.00949 0.00000 0.00949 3.55278 R15 3.53621 0.00437 0.00242 0.00000 0.00242 3.53862 R16 3.54356 0.00567 0.00977 0.00000 0.00977 3.55333 R17 2.02862 0.01375 0.00661 0.00000 0.00661 2.03523 R18 2.03015 0.01711 0.00815 0.00000 0.00815 2.03830 R19 2.01633 0.01416 -0.00568 0.00000 -0.00568 2.01065 R20 2.02805 0.01277 0.00604 0.00000 0.00604 2.03410 R21 2.03007 0.01705 0.00807 0.00000 0.00807 2.03814 R22 2.02805 0.01275 0.00604 0.00000 0.00604 2.03408 R23 2.03016 0.01714 0.00816 0.00000 0.00816 2.03832 R24 2.02854 0.01365 0.00654 0.00000 0.00654 2.03508 R25 2.01578 0.01460 -0.00622 0.00000 -0.00622 2.00956 R26 2.01382 0.01676 -0.00819 0.00000 -0.00819 2.00562 R27 2.01348 0.01694 -0.00852 0.00000 -0.00852 2.00496 R28 2.03014 0.01688 0.00813 0.00000 0.00813 2.03826 R29 2.02853 0.01389 0.00652 0.00000 0.00652 2.03505 R30 2.02991 0.01683 0.00791 0.00000 0.00791 2.03782 R31 2.02798 0.01251 0.00597 0.00000 0.00597 2.03395 R32 2.02993 0.01686 0.00792 0.00000 0.00792 2.03785 R33 2.02849 0.01382 0.00648 0.00000 0.00648 2.03497 R34 2.02802 0.01261 0.00601 0.00000 0.00601 2.03403 A1 1.50500 -0.00663 -0.06580 0.00000 -0.06580 1.43920 A2 1.57068 0.00114 -0.00012 0.00000 -0.00009 1.57059 A3 1.57071 0.00121 -0.00008 0.00000 -0.00008 1.57064 A4 1.50331 -0.01566 -0.06748 0.00000 -0.06748 1.43583 A5 1.57014 -0.00007 -0.00065 0.00000 -0.00066 1.56949 A6 1.57016 -0.00005 -0.00063 0.00000 -0.00063 1.56954 A7 1.51297 0.01399 -0.05783 0.00000 -0.05783 1.45513 A8 1.57164 0.00014 0.00085 0.00000 0.00082 1.57246 A9 1.57076 -0.00109 -0.00004 0.00000 -0.00025 1.57051 A10 1.57121 0.00028 0.00041 0.00000 0.00039 1.57160 A11 1.57087 -0.00127 0.00008 0.00000 -0.00007 1.57081 A12 1.76191 0.00830 0.19112 0.00000 0.19112 1.95302 A13 1.97447 0.01304 0.06384 0.00000 0.06404 2.03851 A14 1.89434 0.00242 -0.01630 0.00000 -0.01593 1.87841 A15 1.89445 0.00243 -0.01619 0.00000 -0.01582 1.87862 A16 1.88808 -0.00744 -0.02256 0.00000 -0.02244 1.86564 A17 1.88820 -0.00751 -0.02244 0.00000 -0.02233 1.86586 A18 1.92440 -0.00322 0.01377 0.00000 0.01284 1.93724 A19 1.91874 0.00609 0.00810 0.00000 0.00773 1.92646 A20 1.91140 0.00627 0.00076 0.00000 0.00091 1.91231 A21 1.91936 0.00609 0.00873 0.00000 0.00836 1.92772 A22 1.89357 -0.00718 -0.01706 0.00000 -0.01688 1.87669 A23 1.92732 -0.00439 0.01669 0.00000 0.01616 1.94348 A24 1.89303 -0.00714 -0.01760 0.00000 -0.01742 1.87561 A25 1.90451 -0.00342 -0.00612 0.00000 -0.00609 1.89841 A26 1.91474 0.00853 0.00411 0.00000 0.00405 1.91879 A27 1.92310 -0.00234 0.01247 0.00000 0.01243 1.93553 A28 1.90930 -0.00206 -0.00134 0.00000 -0.00133 1.90797 A29 1.90433 0.00096 -0.00631 0.00000 -0.00626 1.89807 A30 1.90776 -0.00172 -0.00287 0.00000 -0.00300 1.90476 A31 1.90866 -0.00222 -0.00197 0.00000 -0.00197 1.90669 A32 1.91530 0.00683 0.00467 0.00000 0.00467 1.91997 A33 1.90864 -0.00226 -0.00199 0.00000 -0.00200 1.90664 A34 1.90996 -0.00149 -0.00067 0.00000 -0.00067 1.90929 A35 1.91126 0.00061 0.00063 0.00000 0.00062 1.91188 A36 1.90997 -0.00147 -0.00066 0.00000 -0.00066 1.90932 A37 1.91442 0.00853 0.00378 0.00000 0.00372 1.91814 A38 1.90445 -0.00352 -0.00618 0.00000 -0.00615 1.89831 A39 1.92406 -0.00241 0.01343 0.00000 0.01339 1.93746 A40 1.90931 -0.00198 -0.00133 0.00000 -0.00132 1.90799 A41 1.90720 -0.00177 -0.00343 0.00000 -0.00356 1.90364 A42 1.90429 0.00111 -0.00634 0.00000 -0.00629 1.89800 A43 1.91787 -0.00222 0.00724 0.00000 0.00719 1.92506 A44 1.91756 -0.00228 0.00693 0.00000 0.00688 1.92444 A45 1.90862 0.00844 -0.00202 0.00000 -0.00200 1.90661 A46 1.91020 0.00185 -0.00044 0.00000 -0.00055 1.90965 A47 1.90473 -0.00290 -0.00590 0.00000 -0.00589 1.89884 A48 1.90473 -0.00289 -0.00591 0.00000 -0.00589 1.89883 A49 1.90998 -0.00203 -0.00065 0.00000 -0.00065 1.90933 A50 1.91474 0.00739 0.00411 0.00000 0.00411 1.91884 A51 1.90836 -0.00314 -0.00227 0.00000 -0.00227 1.90609 A52 1.90956 -0.00182 -0.00107 0.00000 -0.00107 1.90849 A53 1.91095 0.00089 0.00032 0.00000 0.00032 1.91127 A54 1.91020 -0.00129 -0.00043 0.00000 -0.00043 1.90977 A55 1.91476 0.00742 0.00413 0.00000 0.00413 1.91889 A56 1.90993 -0.00211 -0.00070 0.00000 -0.00071 1.90922 A57 1.90835 -0.00316 -0.00228 0.00000 -0.00228 1.90607 A58 1.90960 -0.00177 -0.00104 0.00000 -0.00104 1.90856 A59 1.91019 -0.00129 -0.00044 0.00000 -0.00044 1.90976 A60 1.91097 0.00090 0.00033 0.00000 0.00033 1.91129 A61 3.14172 0.00580 0.00013 0.00000 0.00013 3.14185 A62 3.14181 0.00757 0.00022 0.00000 0.00022 3.14204 A63 3.14154 0.00094 -0.00005 0.00000 -0.00005 3.14150 A64 3.14154 0.00091 -0.00005 0.00000 -0.00005 3.14148 A65 3.14152 0.00006 -0.00007 0.00000 -0.00009 3.14143 A66 3.14139 0.00008 -0.00021 0.00000 -0.00020 3.14118 A67 3.14032 -0.00027 -0.00128 0.00000 -0.00127 3.13905 A68 3.14160 -0.00001 0.00001 0.00000 0.00001 3.14160 A69 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A70 3.14138 0.00042 -0.00022 0.00000 -0.00022 3.14116 A71 3.14179 -0.00047 0.00020 0.00000 0.00020 3.14199 D1 3.13954 0.00005 -0.00011 0.00000 -0.00011 3.13943 D2 1.04394 -0.00052 -0.00132 0.00000 -0.00127 1.04267 D3 -1.04782 0.00055 0.00132 0.00000 0.00129 -1.04653 D4 -1.57302 0.00117 -0.00028 0.00000 -0.00037 -1.57339 D5 2.61457 0.00060 -0.00149 0.00000 -0.00153 2.61304 D6 0.52281 0.00167 0.00115 0.00000 0.00103 0.52384 D7 1.56886 -0.00114 0.00000 0.00000 0.00005 1.56891 D8 -0.52674 -0.00171 -0.00120 0.00000 -0.00112 -0.52786 D9 -2.61850 -0.00064 0.00143 0.00000 0.00145 -2.61705 D10 -0.00210 0.00010 -0.00016 0.00000 -0.00013 -0.00223 D11 -2.09770 -0.00047 -0.00136 0.00000 -0.00129 -2.09899 D12 2.09373 0.00060 0.00127 0.00000 0.00127 2.09500 D13 -2.08085 0.00125 0.01549 0.00000 0.01545 -2.06540 D14 -0.00194 -0.00001 0.00000 0.00000 0.00000 -0.00195 D15 2.07668 -0.00122 -0.01578 0.00000 -0.01574 2.06094 D16 2.63220 0.00126 0.01614 0.00000 0.01608 2.64828 D17 -1.57209 0.00000 0.00065 0.00000 0.00063 -1.57146 D18 0.50654 -0.00121 -0.01512 0.00000 -0.01510 0.49143 D19 -0.51069 0.00128 0.01485 0.00000 0.01482 -0.49587 D20 1.56822 0.00002 -0.00064 0.00000 -0.00063 1.56758 D21 -2.63635 -0.00119 -0.01641 0.00000 -0.01637 -2.65271 D22 1.06054 0.00132 0.01529 0.00000 0.01525 1.07580 D23 3.13945 0.00007 -0.00020 0.00000 -0.00020 3.13925 D24 -1.06511 -0.00114 -0.01598 0.00000 -0.01593 -1.08104 D25 -1.05084 0.00027 -0.00398 0.00000 -0.00401 -1.05486 D26 1.05183 -0.00029 0.00430 0.00000 0.00434 1.05617 D27 -3.14120 -0.00002 0.00006 0.00000 0.00006 -3.14113 D28 1.04833 0.00642 0.00080 0.00000 0.00036 1.04869 D29 -3.13218 0.00586 0.00908 0.00000 0.00871 -3.12347 D30 -1.04202 0.00613 0.00484 0.00000 0.00443 -1.03759 D31 3.13295 -0.00584 -0.00898 0.00000 -0.00862 3.12433 D32 -1.04756 -0.00640 -0.00070 0.00000 -0.00027 -1.04783 D33 1.04259 -0.00613 -0.00494 0.00000 -0.00454 1.03805 D34 1.33029 0.00206 0.02427 0.00000 0.02432 1.35460 D35 -2.85770 0.00312 0.02507 0.00000 0.02512 -2.83257 D36 -0.76272 0.00412 0.02566 0.00000 0.02571 -0.73701 D37 -0.81830 -0.01073 -0.02992 0.00000 -0.03003 -0.84832 D38 1.27691 -0.00968 -0.02912 0.00000 -0.02922 1.24769 D39 -2.91130 -0.00867 -0.02853 0.00000 -0.02864 -2.93994 D40 -2.87993 0.00459 0.00284 0.00000 0.00289 -2.87704 D41 -0.78473 0.00565 0.00365 0.00000 0.00370 -0.78103 D42 1.31025 0.00666 0.00423 0.00000 0.00428 1.31454 D43 2.88547 -0.00315 -0.02517 0.00000 -0.02522 2.86025 D44 -1.30249 -0.00206 -0.02434 0.00000 -0.02439 -1.32687 D45 0.79049 -0.00416 -0.02576 0.00000 -0.02580 0.76469 D46 -1.24899 0.00961 0.02916 0.00000 0.02926 -1.21973 D47 0.84624 0.01070 0.02999 0.00000 0.03009 0.87633 D48 2.93922 0.00860 0.02857 0.00000 0.02867 2.96789 D49 0.81257 -0.00568 -0.00368 0.00000 -0.00373 0.80884 D50 2.90780 -0.00459 -0.00285 0.00000 -0.00290 2.90490 D51 -1.28241 -0.00669 -0.00426 0.00000 -0.00432 -1.28672 D52 1.26654 -0.00169 -0.00799 0.00000 -0.00810 1.25844 D53 -2.92513 -0.00114 -0.01088 0.00000 -0.01101 -2.93614 D54 -0.82396 0.00068 -0.00410 0.00000 -0.00416 -0.82812 D55 -0.82325 -0.00856 -0.00339 0.00000 -0.00346 -0.82671 D56 1.26826 -0.00801 -0.00627 0.00000 -0.00637 1.26189 D57 -2.91375 -0.00619 0.00051 0.00000 0.00049 -2.91326 D58 -2.89574 0.00707 0.01852 0.00000 0.01867 -2.87706 D59 -0.80422 0.00762 0.01564 0.00000 0.01577 -0.78846 D60 1.29695 0.00945 0.02241 0.00000 0.02262 1.31957 D61 1.04924 -0.00099 -0.00068 0.00000 -0.00068 1.04857 D62 -3.13872 0.00000 0.00014 0.00000 0.00014 -3.13858 D63 -1.04350 0.00099 0.00097 0.00000 0.00097 -1.04253 D64 -3.13957 0.00579 -0.00071 0.00000 -0.00089 -3.14046 D65 -1.04435 0.00678 0.00012 0.00000 -0.00007 -1.04442 D66 1.05087 0.00777 0.00095 0.00000 0.00076 1.05163 D67 -1.04556 -0.00778 -0.00109 0.00000 -0.00091 -1.04646 D68 1.04966 -0.00679 -0.00027 0.00000 -0.00008 1.04958 D69 -3.13830 -0.00580 0.00056 0.00000 0.00074 -3.13756 D70 2.97438 0.00108 0.01092 0.00000 0.01107 2.98546 D71 -1.21751 0.00166 0.00782 0.00000 0.00795 -1.20956 D72 0.87351 -0.00065 0.00444 0.00000 0.00451 0.87801 D73 0.85385 -0.00769 -0.01522 0.00000 -0.01536 0.83849 D74 2.94514 -0.00711 -0.01832 0.00000 -0.01848 2.92666 D75 -1.24703 -0.00942 -0.02170 0.00000 -0.02192 -1.26895 D76 -1.21897 0.00796 0.00636 0.00000 0.00646 -1.21251 D77 0.87233 0.00854 0.00326 0.00000 0.00333 0.87566 D78 2.96334 0.00624 -0.00012 0.00000 -0.00011 2.96323 Item Value Threshold Converged? Maximum Force 0.132452 0.000450 NO RMS Force 0.021571 0.000300 NO Maximum Displacement 0.895084 0.001800 NO RMS Displacement 0.229932 0.001200 NO Predicted change in Energy=-3.390909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.153184 0.474506 -0.000239 2 6 0 -1.893690 0.375237 -0.000271 3 8 0 -3.162564 0.313376 -0.000280 4 6 0 -0.017023 -1.568019 0.000076 5 8 0 -0.123053 -2.833632 0.000271 6 6 0 0.152947 0.471511 -2.051346 7 8 0 0.153196 0.469853 -3.321810 8 6 0 0.152934 0.472254 2.050916 9 8 0 0.153131 0.471063 3.321357 10 15 0 -0.298450 2.909045 0.000379 11 15 0 2.552051 -0.008777 -0.000500 12 6 0 3.359253 0.682247 1.550465 13 1 0 3.061718 0.081243 2.393193 14 1 0 4.432868 0.651251 1.451386 15 1 0 3.053687 1.686886 1.721944 16 6 0 2.818372 -1.862297 0.003163 17 1 0 2.366611 -2.287385 -0.876520 18 1 0 3.873999 -2.083397 0.006123 19 1 0 2.362260 -2.284486 0.881989 20 6 0 3.359676 0.674309 -1.555111 21 1 0 4.432614 0.597214 -1.475692 22 1 0 3.022874 0.099893 -2.401492 23 1 0 3.094761 1.693052 -1.706216 24 6 0 1.189686 4.043011 0.004282 25 1 0 1.778336 3.874985 0.871277 26 1 0 1.780718 3.876606 -0.860974 27 1 0 0.855188 5.068435 0.004702 28 6 0 -1.286437 3.302215 1.542494 29 1 0 -0.627301 3.323201 2.393857 30 1 0 -1.765248 4.262741 1.437594 31 1 0 -2.035424 2.542770 1.686452 32 6 0 -1.280538 3.304464 -1.544836 33 1 0 -1.737017 4.277022 -1.451740 34 1 0 -0.622923 3.299070 -2.397561 35 1 0 -2.047065 2.560528 -1.677331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.049280 0.000000 3 O 3.319661 1.270381 0.000000 4 C 2.049605 2.701504 3.665252 0.000000 5 O 3.319651 3.664968 4.375190 1.270046 0.000000 6 C 2.051109 2.899121 3.901858 2.897742 3.899907 7 O 3.321575 3.902732 4.695883 3.900875 4.693138 8 C 2.051156 2.899215 3.901945 2.897851 3.900025 9 O 3.321598 3.902803 4.695953 3.900989 4.693282 10 P 2.476076 2.994157 3.865313 4.485900 5.745355 11 P 2.447064 4.462295 5.723688 3.005225 3.890499 12 C 3.567452 5.485658 6.713790 4.343575 5.185649 13 H 3.787181 5.511004 6.672652 4.233877 4.936125 14 H 4.522626 6.496832 7.740289 5.180057 5.916634 15 H 3.584508 5.400277 6.595026 4.794632 5.787133 16 C 3.544558 5.216330 6.364367 2.850628 3.097658 17 H 3.646254 5.099758 6.172805 2.639625 2.695472 18 H 4.515238 6.269861 7.433558 3.925010 4.066855 19 H 3.642853 5.095647 6.168547 2.636681 2.693654 20 C 3.569192 5.486786 6.714714 4.341513 5.182109 21 H 4.528304 6.499866 7.742360 5.163855 5.890948 22 H 3.760514 5.478529 6.638602 4.217871 4.926549 23 H 3.612214 5.434292 6.630825 4.819670 5.810102 24 C 3.715990 4.791638 5.731691 5.739322 7.000822 25 H 3.868322 5.147000 6.152818 5.797292 7.027053 26 H 3.868335 5.147978 6.154141 5.798036 7.028042 27 H 4.647259 5.438977 6.225187 6.693526 7.962389 28 C 3.528239 3.363939 3.851385 5.263995 6.432770 29 H 3.802093 4.003259 4.606354 5.479658 6.624961 30 H 4.483132 4.146883 4.429160 6.254639 7.424366 31 H 3.451471 2.750150 3.014251 4.880204 5.950300 32 C 3.528455 3.367790 3.856719 5.265388 6.434543 33 H 4.487632 4.165962 4.455268 6.263438 7.434690 34 H 3.785189 3.988815 4.594682 5.459334 6.603748 35 H 3.464855 2.758904 3.017703 4.896903 5.967673 6 7 8 9 10 6 C 0.000000 7 O 1.270465 0.000000 8 C 4.102262 5.372727 0.000000 9 O 5.372703 6.643168 1.270441 0.000000 10 P 3.217904 4.146153 3.216583 4.144464 0.000000 11 P 3.192545 4.124887 3.193033 4.125506 4.079099 12 C 4.826785 5.836350 3.251927 3.668770 4.554140 13 H 5.326085 6.424312 2.954838 3.077877 5.001275 14 H 5.533458 6.413415 4.325426 4.673907 5.439524 15 H 4.912143 5.944197 3.161950 3.528395 3.961601 16 C 4.095383 4.857730 4.092430 4.853709 5.699149 17 H 3.727202 4.298955 4.591933 5.489144 5.905454 18 H 4.960540 5.607013 4.955689 5.600080 6.506446 19 H 4.591409 5.489834 3.721173 4.292297 5.901642 20 C 3.251228 3.666680 4.829850 5.839792 4.560206 21 H 4.320038 4.662381 5.546913 6.429741 5.468667 22 H 2.914993 3.036266 5.310287 6.412814 4.969055 23 H 3.203989 3.571998 4.925519 5.951717 3.988106 24 C 4.249240 4.990457 4.244275 4.983597 1.870947 25 H 4.771504 5.640744 3.951210 4.497874 2.450418 26 H 3.957435 4.506718 4.766383 5.633707 2.449703 27 H 5.084505 5.718867 5.079866 5.712172 2.448237 28 C 4.795873 5.810015 3.215425 3.640347 1.873184 29 H 5.338610 6.435808 2.975613 3.099035 2.451205 30 H 5.497781 6.381094 4.292246 4.648178 2.459589 31 H 4.801064 5.845489 3.034598 3.428507 2.448281 32 C 3.215128 3.639814 4.796424 5.810628 1.873109 33 H 4.291084 4.643771 5.506067 6.390652 2.459570 34 H 2.952444 3.075885 5.327456 6.426967 2.451023 35 H 3.056784 3.452011 4.806320 5.847530 2.448229 11 12 13 14 15 11 P 0.000000 12 C 1.880049 0.000000 13 H 2.449006 1.076997 0.000000 14 H 2.465985 1.078623 1.758398 0.000000 15 H 2.468547 1.063989 1.740324 1.745818 0.000000 16 C 1.872559 3.026781 3.090114 3.319920 3.950478 17 H 2.448234 3.961605 4.096900 4.280671 4.797803 18 H 2.460008 3.209166 3.323187 3.143155 4.222793 19 H 2.448194 3.200369 2.893035 3.637331 4.117692 20 C 1.880340 3.105586 4.003699 3.192380 3.443549 21 H 2.465753 3.212003 4.136889 2.927576 3.648794 22 H 2.449132 4.008772 4.794878 4.139655 4.418395 23 H 2.469864 3.420184 4.405017 3.584177 3.428411 24 C 4.274698 4.288640 4.990691 4.910842 3.460663 25 H 4.054903 3.626868 4.284364 4.216103 2.671691 26 H 4.053588 4.302411 5.160944 4.773240 3.617567 27 H 5.353266 5.281891 5.953633 5.865509 4.383742 28 C 5.298819 5.333547 5.477663 6.304471 4.634454 29 H 5.190694 4.855776 4.911125 5.799386 4.083953 30 H 6.241238 6.252454 6.457375 7.173541 5.471565 31 H 5.513722 5.708115 5.704336 6.743285 5.160703 32 C 5.296345 6.163162 6.689724 6.975663 5.663383 33 H 6.234603 6.921532 7.444187 7.722812 6.303326 34 H 5.173800 6.188085 6.847065 6.883774 5.752123 35 H 5.528558 6.570759 6.986822 7.444712 6.191606 16 17 18 19 20 16 C 0.000000 17 H 1.076397 0.000000 18 H 1.078536 1.758661 0.000000 19 H 1.076391 1.758517 1.758673 0.000000 20 C 3.025822 3.196607 3.210440 3.960904 0.000000 21 H 3.292717 3.598373 3.113439 4.260190 1.078632 22 H 3.110366 2.907803 3.359729 4.111316 1.076917 23 H 3.954602 4.130675 4.219110 4.801684 1.063414 24 C 6.125788 6.498836 6.688678 6.494806 4.299850 25 H 5.895057 6.432392 6.375156 6.187096 4.316517 26 H 5.895631 6.191793 6.376152 6.429243 3.637257 27 H 7.203412 7.561021 7.762855 7.556874 5.292808 28 C 6.774303 7.102113 7.615468 6.705258 6.171499 29 H 6.669143 7.151052 7.429285 6.532179 6.205398 30 H 7.783525 8.082792 8.609511 7.759587 6.935270 31 H 6.767379 7.019767 7.690657 6.579452 6.565514 32 C 6.774421 6.709479 7.616020 7.099000 5.333798 33 H 7.782002 7.762865 8.606032 8.081073 6.242315 34 H 6.651744 6.516084 7.414240 7.130418 4.843571 35 H 6.786599 6.604853 7.710969 7.033237 5.727617 21 22 23 24 25 21 H 0.000000 22 H 1.758352 0.000000 23 H 1.744664 1.739751 0.000000 24 C 4.957864 4.969557 3.475258 0.000000 25 H 4.826721 5.148904 3.624538 1.061330 0.000000 26 H 4.262023 4.263767 2.684967 1.060980 1.732254 27 H 5.914504 5.930855 4.397288 1.078603 1.739965 28 C 7.009566 6.661835 5.686687 3.007667 3.189268 29 H 6.928720 6.834388 5.772498 3.087012 2.899967 30 H 7.767678 7.415794 6.332972 3.291550 3.609441 31 H 7.457872 6.947324 6.208947 3.934686 4.121174 32 C 6.322506 5.433460 4.665397 3.007860 3.939518 33 H 7.183725 6.403671 5.485229 3.277247 4.232700 34 H 5.805886 4.850421 4.108336 3.099653 4.096709 35 H 6.773588 5.681849 5.214568 3.937275 4.780889 26 27 28 29 30 26 H 0.000000 27 H 1.739672 0.000000 28 C 3.938785 3.173467 0.000000 29 H 4.086410 3.309332 1.076903 0.000000 30 H 4.243395 3.093381 1.078367 1.758436 0.000000 31 H 4.778226 4.190812 1.076319 1.758494 1.758756 32 C 3.188464 3.173955 3.087336 3.992540 3.169878 33 H 3.589401 3.076862 3.180992 4.114591 2.889507 34 H 2.910694 3.329615 3.995534 4.791481 4.116064 35 H 4.129216 4.188306 3.390565 4.378581 3.560858 31 32 33 34 35 31 H 0.000000 32 C 3.404593 0.000000 33 H 3.597906 1.078383 0.000000 34 H 4.387062 1.076859 1.758458 0.000000 35 H 3.363850 1.076364 1.758799 1.758510 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 0.019909 0.419908 -0.000087 2 6 0 -1.311576 1.977694 -0.000171 3 8 0 -2.136740 2.943599 -0.000233 4 6 0 1.389723 1.944534 -0.001990 5 8 0 2.238116 2.889650 -0.003168 6 6 0 0.023057 0.423254 2.051018 7 8 0 0.025136 0.424904 3.321480 8 6 0 0.020245 0.420515 -2.051243 9 8 0 0.020546 0.420495 -3.321684 10 15 0 -2.061667 -0.920985 0.001176 11 15 0 2.016768 -0.994545 -0.000155 12 6 0 2.066561 -2.056771 -1.550569 13 1 0 2.299457 -1.428521 -2.393768 14 1 0 2.825452 -2.816833 -1.451493 15 1 0 1.125740 -2.523449 -1.721273 16 6 0 3.548392 0.082756 -0.005251 17 1 0 3.548439 0.703549 0.874093 18 1 0 4.433247 -0.533897 -0.008363 19 1 0 3.542375 0.703767 -0.884413 20 6 0 2.074342 -2.049939 1.555000 21 1 0 2.866221 -2.777992 1.475542 22 1 0 2.261890 -1.410424 2.400929 23 1 0 1.151311 -2.555700 1.706891 24 6 0 -1.866411 -2.781713 -0.001819 25 1 0 -1.340908 -3.095373 -0.868934 26 1 0 -1.339499 -3.097273 0.863319 27 1 0 -2.842107 -3.241496 -0.001451 28 6 0 -3.026220 -0.472407 -1.540653 29 1 0 -2.589932 -0.966980 -2.391987 30 1 0 -4.053595 -0.782595 -1.435017 31 1 0 -2.987229 0.593446 -1.685214 32 6 0 -3.022108 -0.476557 1.546678 33 1 0 -4.043034 -0.811359 1.454328 34 1 0 -2.566724 -0.951002 2.399411 35 1 0 -3.006281 0.591577 1.678582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802178 0.2910927 0.2754646 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1262.1729404394 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 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= 7503 NPrTT= 49294 LenC2= 7163 LenP2D= 28818. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216212503. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.271523289 A.U. after 18 cycles Convg = 0.4028D-09 -V/T = 2.0807 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7163 LenP2D= 28818. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.079371619 -0.073091769 -0.000054731 2 6 -0.089501469 0.007074098 -0.000014182 3 8 0.106644553 0.000291478 -0.000009965 4 6 -0.004324452 -0.091168988 -0.000023073 5 8 0.002435187 0.109163555 -0.000014473 6 6 0.004201654 0.003343446 -0.098322961 7 8 -0.000660399 -0.000779465 0.109703300 8 6 0.004312900 0.003351087 0.098415886 9 8 -0.000677745 -0.000808882 -0.109740123 10 15 0.018899599 -0.014392504 0.000011723 11 15 -0.007174486 0.014219990 -0.000182332 12 6 0.017133320 -0.015848637 -0.016267954 13 1 -0.004105759 -0.007237669 0.008139786 14 1 0.014437611 0.000191242 0.003413988 15 1 -0.007891263 0.018758756 0.000185248 16 6 0.018945803 0.013284885 -0.000015739 17 1 -0.004416908 -0.003976579 -0.008105203 18 1 0.012844552 -0.005795515 0.000028692 19 1 -0.004450960 -0.003930258 0.008085888 20 6 0.016924049 -0.016808072 0.016212206 21 1 0.014422324 -0.000262750 -0.003600297 22 1 -0.004554829 -0.007003599 -0.008020060 23 1 -0.007367991 0.019698522 0.000174585 24 6 -0.027863001 0.013571000 0.000112214 25 1 0.011576230 -0.005744522 0.019729778 26 1 0.011824488 -0.005733645 -0.019929457 27 1 0.000348608 0.015214483 0.000023846 28 6 -0.000050024 0.013179066 -0.014669364 29 1 0.007714632 -0.000871010 0.008433176 30 1 -0.007169840 0.012100956 0.002538569 31 1 -0.006836286 -0.007196011 0.000906627 32 6 0.000065221 0.013315447 0.014700600 33 1 -0.006964056 0.012212257 -0.002641738 34 1 0.007668485 -0.001160825 -0.008372925 35 1 -0.007018128 -0.007159570 -0.000831537 ------------------------------------------------------------------- Cartesian Forces: Max 0.109740123 RMS 0.031434671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109739265 RMS 0.018712835 Search for a local minimum. Step number 3 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00004. Iteration 1 RMS(Cart)= 0.20470022 RMS(Int)= 0.00529887 Iteration 2 RMS(Cart)= 0.02142338 RMS(Int)= 0.00015310 Iteration 3 RMS(Cart)= 0.00022561 RMS(Int)= 0.00013670 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87258 -0.01748 -0.01013 0.00000 -0.01013 3.86245 R2 3.87319 -0.01777 -0.00982 0.00000 -0.00982 3.86337 R3 3.87604 -0.01138 -0.00840 0.00000 -0.00840 3.86763 R4 3.87612 -0.01133 -0.00836 0.00000 -0.00836 3.86777 R5 4.67911 0.03629 0.08133 0.00000 0.08133 4.76044 R6 4.62428 0.05264 0.05392 0.00000 0.05392 4.67820 R7 2.40067 -0.10653 -0.04689 0.00000 -0.04689 2.35379 R8 2.40004 -0.10898 -0.04720 0.00000 -0.04720 2.35284 R9 2.40083 -0.10970 -0.04681 0.00000 -0.04681 2.35403 R10 2.40079 -0.10974 -0.04683 0.00000 -0.04683 2.35396 R11 3.53558 0.00721 0.00090 0.00000 0.00090 3.53647 R12 3.53981 0.00466 0.00301 0.00000 0.00301 3.54281 R13 3.53966 0.00456 0.00294 0.00000 0.00294 3.54260 R14 3.55278 0.00315 0.00950 0.00000 0.00950 3.56227 R15 3.53862 0.00366 0.00242 0.00000 0.00242 3.54104 R16 3.55333 0.00282 0.00977 0.00000 0.00977 3.56310 R17 2.03523 0.01154 0.00661 0.00000 0.00661 2.04184 R18 2.03830 0.01405 0.00815 0.00000 0.00815 2.04645 R19 2.01065 0.02001 -0.00568 0.00000 -0.00568 2.00497 R20 2.03410 0.01004 0.00604 0.00000 0.00604 2.04014 R21 2.03814 0.01376 0.00807 0.00000 0.00807 2.04620 R22 2.03408 0.01003 0.00604 0.00000 0.00604 2.04012 R23 2.03832 0.01410 0.00816 0.00000 0.00816 2.04648 R24 2.03508 0.01146 0.00654 0.00000 0.00654 2.04161 R25 2.00956 0.02069 -0.00622 0.00000 -0.00622 2.00334 R26 2.00562 0.02344 -0.00819 0.00000 -0.00819 1.99743 R27 2.00496 0.02374 -0.00852 0.00000 -0.00852 1.99644 R28 2.03826 0.01436 0.00813 0.00000 0.00813 2.04639 R29 2.03505 0.01137 0.00652 0.00000 0.00652 2.04157 R30 2.03782 0.01371 0.00791 0.00000 0.00791 2.04572 R31 2.03395 0.00996 0.00597 0.00000 0.00597 2.03992 R32 2.03785 0.01373 0.00792 0.00000 0.00792 2.04577 R33 2.03497 0.01132 0.00648 0.00000 0.00648 2.04145 R34 2.03403 0.01005 0.00601 0.00000 0.00601 2.04005 A1 1.43920 0.01245 -0.06580 0.00000 -0.06580 1.37339 A2 1.57059 0.00234 -0.00009 0.00000 -0.00006 1.57053 A3 1.57064 0.00242 -0.00008 0.00000 -0.00007 1.57056 A4 1.43583 -0.00099 -0.06749 0.00000 -0.06749 1.36834 A5 1.56949 0.00101 -0.00066 0.00000 -0.00066 1.56882 A6 1.56954 0.00103 -0.00063 0.00000 -0.00062 1.56892 A7 1.45513 0.04153 -0.05783 0.00000 -0.05783 1.39730 A8 1.57246 -0.00042 0.00082 0.00000 0.00079 1.57325 A9 1.57051 -0.00199 -0.00025 0.00000 -0.00045 1.57007 A10 1.57160 -0.00036 0.00039 0.00000 0.00038 1.57199 A11 1.57081 -0.00215 -0.00007 0.00000 -0.00020 1.57060 A12 1.95302 -0.05299 0.19112 0.00000 0.19112 2.14415 A13 2.03851 0.00160 0.06404 0.00000 0.06421 2.10272 A14 1.87841 0.00620 -0.01593 0.00000 -0.01558 1.86283 A15 1.87862 0.00617 -0.01582 0.00000 -0.01548 1.86314 A16 1.86564 -0.00363 -0.02244 0.00000 -0.02233 1.84331 A17 1.86586 -0.00363 -0.02233 0.00000 -0.02223 1.84363 A18 1.93724 -0.00755 0.01284 0.00000 0.01193 1.94917 A19 1.92646 0.00389 0.00773 0.00000 0.00736 1.93383 A20 1.91231 0.00992 0.00091 0.00000 0.00104 1.91334 A21 1.92772 0.00390 0.00836 0.00000 0.00801 1.93572 A22 1.87669 -0.00606 -0.01688 0.00000 -0.01670 1.85999 A23 1.94348 -0.00584 0.01616 0.00000 0.01563 1.95911 A24 1.87561 -0.00605 -0.01742 0.00000 -0.01724 1.85837 A25 1.89841 -0.00264 -0.00609 0.00000 -0.00606 1.89235 A26 1.91879 0.00827 0.00405 0.00000 0.00399 1.92279 A27 1.93553 -0.00625 0.01243 0.00000 0.01239 1.94793 A28 1.90797 -0.00194 -0.00133 0.00000 -0.00131 1.90666 A29 1.89807 0.00270 -0.00626 0.00000 -0.00621 1.89186 A30 1.90476 -0.00018 -0.00300 0.00000 -0.00311 1.90165 A31 1.90669 -0.00083 -0.00197 0.00000 -0.00198 1.90471 A32 1.91997 0.00469 0.00467 0.00000 0.00467 1.92465 A33 1.90664 -0.00085 -0.00200 0.00000 -0.00200 1.90465 A34 1.90929 -0.00150 -0.00067 0.00000 -0.00067 1.90862 A35 1.91188 -0.00005 0.00062 0.00000 0.00061 1.91249 A36 1.90932 -0.00148 -0.00066 0.00000 -0.00065 1.90867 A37 1.91814 0.00830 0.00372 0.00000 0.00366 1.92181 A38 1.89831 -0.00281 -0.00615 0.00000 -0.00612 1.89219 A39 1.93746 -0.00636 0.01339 0.00000 0.01335 1.95081 A40 1.90799 -0.00185 -0.00132 0.00000 -0.00131 1.90668 A41 1.90364 -0.00014 -0.00356 0.00000 -0.00368 1.89997 A42 1.89800 0.00282 -0.00629 0.00000 -0.00624 1.89176 A43 1.92506 -0.00440 0.00719 0.00000 0.00714 1.93220 A44 1.92444 -0.00433 0.00688 0.00000 0.00683 1.93127 A45 1.90661 0.00894 -0.00200 0.00000 -0.00199 1.90463 A46 1.90965 0.00253 -0.00055 0.00000 -0.00066 1.90898 A47 1.89884 -0.00132 -0.00589 0.00000 -0.00587 1.89297 A48 1.89883 -0.00133 -0.00589 0.00000 -0.00588 1.89295 A49 1.90933 -0.00272 -0.00065 0.00000 -0.00066 1.90868 A50 1.91884 0.00656 0.00411 0.00000 0.00411 1.92295 A51 1.90609 -0.00145 -0.00227 0.00000 -0.00227 1.90381 A52 1.90849 -0.00140 -0.00107 0.00000 -0.00107 1.90742 A53 1.91127 0.00067 0.00032 0.00000 0.00031 1.91158 A54 1.90977 -0.00167 -0.00043 0.00000 -0.00043 1.90934 A55 1.91889 0.00657 0.00413 0.00000 0.00413 1.92303 A56 1.90922 -0.00276 -0.00071 0.00000 -0.00071 1.90851 A57 1.90607 -0.00148 -0.00228 0.00000 -0.00228 1.90378 A58 1.90856 -0.00136 -0.00104 0.00000 -0.00104 1.90752 A59 1.90976 -0.00166 -0.00044 0.00000 -0.00043 1.90933 A60 1.91129 0.00068 0.00033 0.00000 0.00032 1.91162 A61 3.14185 0.01178 0.00013 0.00000 0.00013 3.14197 A62 3.14204 0.01603 0.00022 0.00000 0.00022 3.14226 A63 3.14150 0.00190 -0.00005 0.00000 -0.00005 3.14145 A64 3.14148 0.00187 -0.00005 0.00000 -0.00005 3.14143 A65 3.14143 0.00004 -0.00009 0.00000 -0.00011 3.14132 A66 3.14118 0.00003 -0.00020 0.00000 -0.00019 3.14099 A67 3.13905 0.00143 -0.00127 0.00000 -0.00128 3.13777 A68 3.14160 -0.00002 0.00001 0.00000 0.00001 3.14161 A69 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A70 3.14116 0.00147 -0.00022 0.00000 -0.00022 3.14094 A71 3.14199 -0.00151 0.00020 0.00000 0.00020 3.14218 D1 3.13943 0.00004 -0.00011 0.00000 -0.00011 3.13932 D2 1.04267 -0.00106 -0.00127 0.00000 -0.00125 1.04142 D3 -1.04653 0.00111 0.00129 0.00000 0.00127 -1.04526 D4 -1.57339 0.00246 -0.00037 0.00000 -0.00046 -1.57384 D5 2.61304 0.00136 -0.00153 0.00000 -0.00159 2.61144 D6 0.52384 0.00353 0.00103 0.00000 0.00092 0.52476 D7 1.56891 -0.00246 0.00005 0.00000 0.00010 1.56901 D8 -0.52786 -0.00356 -0.00112 0.00000 -0.00103 -0.52889 D9 -2.61705 -0.00139 0.00145 0.00000 0.00148 -2.61558 D10 -0.00223 0.00005 -0.00013 0.00000 -0.00010 -0.00233 D11 -2.09899 -0.00105 -0.00129 0.00000 -0.00124 -2.10023 D12 2.09500 0.00112 0.00127 0.00000 0.00127 2.09627 D13 -2.06540 -0.00103 0.01545 0.00000 0.01541 -2.04999 D14 -0.00195 -0.00003 0.00000 0.00000 0.00000 -0.00195 D15 2.06094 0.00099 -0.01574 0.00000 -0.01569 2.04526 D16 2.64828 -0.00227 0.01608 0.00000 0.01599 2.66427 D17 -1.57146 -0.00128 0.00063 0.00000 0.00059 -1.57087 D18 0.49143 -0.00025 -0.01510 0.00000 -0.01510 0.47633 D19 -0.49587 0.00027 0.01482 0.00000 0.01480 -0.48107 D20 1.56758 0.00126 -0.00063 0.00000 -0.00060 1.56698 D21 -2.65271 0.00229 -0.01637 0.00000 -0.01629 -2.66901 D22 1.07580 -0.00100 0.01526 0.00000 0.01522 1.09102 D23 3.13925 -0.00001 -0.00020 0.00000 -0.00019 3.13907 D24 -1.08104 0.00102 -0.01593 0.00000 -0.01588 -1.09692 D25 -1.05486 0.00125 -0.00401 0.00000 -0.00405 -1.05890 D26 1.05617 -0.00128 0.00434 0.00000 0.00437 1.06054 D27 -3.14113 -0.00001 0.00006 0.00000 0.00007 -3.14107 D28 1.04869 0.00754 0.00036 0.00000 -0.00007 1.04861 D29 -3.12347 0.00501 0.00871 0.00000 0.00835 -3.11512 D30 -1.03759 0.00628 0.00443 0.00000 0.00404 -1.03355 D31 3.12433 -0.00500 -0.00862 0.00000 -0.00826 3.11607 D32 -1.04783 -0.00753 -0.00027 0.00000 0.00016 -1.04767 D33 1.03805 -0.00625 -0.00454 0.00000 -0.00415 1.03390 D34 1.35460 -0.00227 0.02432 0.00000 0.02436 1.37897 D35 -2.83257 -0.00163 0.02513 0.00000 0.02517 -2.80740 D36 -0.73701 -0.00057 0.02571 0.00000 0.02575 -0.71126 D37 -0.84832 -0.00575 -0.03003 0.00000 -0.03012 -0.87845 D38 1.24769 -0.00511 -0.02922 0.00000 -0.02932 1.21837 D39 -2.93994 -0.00405 -0.02864 0.00000 -0.02874 -2.96867 D40 -2.87704 0.00467 0.00289 0.00000 0.00295 -2.87409 D41 -0.78103 0.00531 0.00370 0.00000 0.00376 -0.77727 D42 1.31454 0.00637 0.00428 0.00000 0.00433 1.31887 D43 2.86025 0.00160 -0.02522 0.00000 -0.02526 2.83499 D44 -1.32687 0.00227 -0.02439 0.00000 -0.02443 -1.35130 D45 0.76469 0.00054 -0.02580 0.00000 -0.02584 0.73885 D46 -1.21973 0.00506 0.02926 0.00000 0.02935 -1.19038 D47 0.87633 0.00573 0.03009 0.00000 0.03018 0.90650 D48 2.96789 0.00400 0.02867 0.00000 0.02877 2.99666 D49 0.80884 -0.00536 -0.00373 0.00000 -0.00379 0.80505 D50 2.90490 -0.00469 -0.00290 0.00000 -0.00296 2.90194 D51 -1.28672 -0.00642 -0.00432 0.00000 -0.00437 -1.29109 D52 1.25844 0.00096 -0.00810 0.00000 -0.00821 1.25023 D53 -2.93614 0.00192 -0.01101 0.00000 -0.01114 -2.94729 D54 -0.82812 0.00310 -0.00416 0.00000 -0.00421 -0.83232 D55 -0.82671 -0.00962 -0.00346 0.00000 -0.00354 -0.83024 D56 1.26189 -0.00865 -0.00637 0.00000 -0.00647 1.25543 D57 -2.91326 -0.00748 0.00049 0.00000 0.00047 -2.91280 D58 -2.87706 0.00464 0.01867 0.00000 0.01882 -2.85824 D59 -0.78846 0.00560 0.01577 0.00000 0.01589 -0.77257 D60 1.31957 0.00678 0.02262 0.00000 0.02283 1.34239 D61 1.04857 -0.00053 -0.00068 0.00000 -0.00067 1.04790 D62 -3.13858 0.00000 0.00014 0.00000 0.00015 -3.13843 D63 -1.04253 0.00053 0.00097 0.00000 0.00097 -1.04156 D64 -3.14046 0.00622 -0.00089 0.00000 -0.00107 -3.14153 D65 -1.04442 0.00675 -0.00007 0.00000 -0.00025 -1.04467 D66 1.05163 0.00728 0.00076 0.00000 0.00057 1.05220 D67 -1.04646 -0.00729 -0.00091 0.00000 -0.00072 -1.04719 D68 1.04958 -0.00676 -0.00008 0.00000 0.00010 1.04967 D69 -3.13756 -0.00623 0.00074 0.00000 0.00092 -3.13664 D70 2.98546 -0.00198 0.01107 0.00000 0.01121 2.99667 D71 -1.20956 -0.00100 0.00795 0.00000 0.00807 -1.20149 D72 0.87801 -0.00318 0.00451 0.00000 0.00457 0.88258 D73 0.83849 -0.00565 -0.01536 0.00000 -0.01549 0.82300 D74 2.92666 -0.00467 -0.01848 0.00000 -0.01864 2.90803 D75 -1.26895 -0.00685 -0.02192 0.00000 -0.02213 -1.29109 D76 -1.21251 0.00860 0.00646 0.00000 0.00655 -1.20596 D77 0.87566 0.00959 0.00333 0.00000 0.00340 0.87906 D78 2.96323 0.00741 -0.00011 0.00000 -0.00009 2.96313 Item Value Threshold Converged? Maximum Force 0.109739 0.000450 NO RMS Force 0.018713 0.000300 NO Maximum Displacement 0.833643 0.001800 NO RMS Displacement 0.222216 0.001200 NO Predicted change in Energy=-2.814067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.295558 0.606352 -0.000363 2 6 0 -1.743049 0.459087 -0.000421 3 8 0 -2.985349 0.368870 -0.000440 4 6 0 0.040085 -1.422029 0.000065 5 8 0 -0.116321 -2.657235 0.000325 6 6 0 0.295398 0.601874 -2.047022 7 8 0 0.295858 0.599490 -3.292717 8 6 0 0.295267 0.602945 2.046368 9 8 0 0.295583 0.601219 3.292028 10 15 0 -0.387445 3.031111 0.000576 11 15 0 2.661474 -0.122365 -0.000759 12 6 0 3.540741 0.457371 1.562666 13 1 0 3.173001 -0.123140 2.396480 14 1 0 4.609089 0.308045 1.467375 15 1 0 3.352255 1.482748 1.759542 16 6 0 2.743453 -1.994405 0.002998 17 1 0 2.249353 -2.371988 -0.879511 18 1 0 3.774613 -2.324808 0.006066 19 1 0 2.245162 -2.368557 0.884600 20 6 0 3.541083 0.448307 -1.567850 21 1 0 4.603390 0.252435 -1.490934 22 1 0 3.137287 -0.101777 -2.405446 23 1 0 3.395433 1.483173 -1.745883 24 6 0 0.907640 4.382019 0.004767 25 1 0 1.513991 4.315787 0.868012 26 1 0 1.515932 4.317751 -0.856614 27 1 0 0.414640 5.346194 0.005193 28 6 0 -1.406491 3.304217 1.550332 29 1 0 -0.746619 3.403532 2.399961 30 1 0 -2.001257 4.203435 1.452484 31 1 0 -2.059060 2.456990 1.697420 32 6 0 -1.400763 3.307580 -1.552201 33 1 0 -1.974690 4.221429 -1.465856 34 1 0 -0.739170 3.380651 -2.403072 35 1 0 -2.072744 2.473689 -1.688169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.043920 0.000000 3 O 3.289490 1.245571 0.000000 4 C 2.044407 2.591943 3.515760 0.000000 5 O 3.289475 3.515353 4.169967 1.245068 0.000000 6 C 2.046664 2.892098 3.873769 2.889971 3.870779 7 O 3.292361 3.875057 4.653879 3.872257 4.649760 8 C 2.046734 2.892192 3.873842 2.890155 3.870978 9 O 3.292395 3.875106 4.653906 3.872445 4.649999 10 P 2.519117 2.907399 3.719762 4.473616 5.694803 11 P 2.475598 4.442737 5.668149 2.925886 3.760547 12 C 3.605061 5.510144 6.711258 4.269480 5.051315 13 H 3.815323 5.500152 6.626656 4.152720 4.794042 14 H 4.566157 6.521265 7.735222 5.101172 5.768416 15 H 3.634382 5.487029 6.671093 4.743835 5.680258 16 C 3.571574 5.113545 6.197116 2.763300 2.935586 17 H 3.668886 4.972632 5.973874 2.560653 2.540058 18 H 4.549238 6.180187 7.276883 3.842102 3.905114 19 H 3.665269 4.968366 5.969509 2.557476 2.538086 20 C 3.607690 5.511715 6.712481 4.267728 5.047788 21 H 4.572141 6.522394 7.734603 5.084355 5.741577 22 H 3.789629 5.469588 6.594864 4.137899 4.785819 23 H 3.663997 5.522625 6.708399 4.769370 5.703037 24 C 3.824961 4.734509 5.591132 5.868531 7.113340 25 H 3.999820 5.122170 6.047845 5.987342 7.213448 26 H 3.999619 5.122822 6.048820 5.988080 7.214500 27 H 4.741340 5.342234 6.027745 6.778581 8.021023 28 C 3.546844 3.257740 3.676132 5.180088 6.293327 29 H 3.830392 3.927400 4.470237 5.446508 6.548925 30 H 4.508340 4.024642 4.217027 6.158120 7.261579 31 H 3.442608 2.640860 2.846223 4.725908 5.727971 32 C 3.547159 3.261762 3.681697 5.182159 6.295962 33 H 4.513367 4.044302 4.243947 6.169025 7.274561 34 H 3.813188 3.913572 4.459684 5.426605 6.528424 35 H 3.456080 2.648738 2.848076 4.742446 5.744996 6 7 8 9 10 6 C 0.000000 7 O 1.245697 0.000000 8 C 4.093391 5.339086 0.000000 9 O 5.339050 6.584745 1.245661 0.000000 10 P 3.249635 4.150356 3.247669 4.147838 0.000000 11 P 3.210923 4.117547 3.211813 4.118672 4.386378 12 C 4.856231 5.841592 3.284549 3.680005 4.949233 13 H 5.343309 6.416159 2.988500 3.099393 5.326014 14 H 5.571827 6.430192 4.362484 4.692723 5.876388 15 H 4.960872 5.970513 3.193979 3.531127 4.413247 16 C 4.115364 4.856002 4.112809 4.852530 5.921008 17 H 3.744980 4.297603 4.607543 5.482601 6.076243 18 H 4.988544 5.615623 4.984016 5.609174 6.782966 19 H 4.606457 5.482615 3.739200 4.291402 6.071946 20 C 3.284458 3.678248 4.860227 5.845944 4.956225 21 H 4.357767 4.682061 5.585274 6.446362 5.903734 22 H 2.949564 3.058226 5.328448 6.405520 5.294116 23 H 3.236910 3.575046 4.976646 5.980590 4.444817 24 C 4.344442 5.055215 4.338725 5.047291 1.871421 25 H 4.876017 5.710199 4.081545 4.599825 2.453222 26 H 4.088339 4.609624 4.870022 5.702025 2.452154 27 H 5.170530 5.781134 5.165178 5.773409 2.450096 28 C 4.810410 5.802470 3.230929 3.638235 1.874776 29 H 5.358241 6.430862 3.008961 3.120085 2.454537 30 H 5.521993 6.386085 4.311641 4.651382 2.467138 31 H 4.796433 5.822148 3.016969 3.395733 2.450141 32 C 3.231509 3.638910 4.810538 5.802460 1.874664 33 H 4.311871 4.648790 5.530086 6.395117 2.467109 34 H 2.986420 3.098000 5.346329 6.421069 2.454264 35 H 3.039830 3.420157 4.801450 5.823871 2.450064 11 12 13 14 15 11 P 0.000000 12 C 1.885074 0.000000 13 H 2.451207 1.080496 0.000000 14 H 2.476666 1.082934 1.763946 0.000000 15 H 2.480369 1.060984 1.736865 1.744970 0.000000 16 C 1.873838 3.013210 3.068370 3.305490 3.942928 17 H 2.450072 3.954387 4.079529 4.273032 4.799999 18 H 2.467769 3.196594 3.305050 3.124690 4.213140 19 H 2.450011 3.181849 2.861566 3.618283 4.101674 20 C 1.885511 3.130528 4.022181 3.220698 3.489593 21 H 2.476315 3.239706 4.159213 2.958837 3.693860 22 H 2.451395 4.027571 4.802106 4.163279 4.461396 23 H 2.482318 3.466970 4.448470 3.630277 3.505691 24 C 4.833780 4.976257 5.581093 5.695367 4.178654 25 H 4.665691 4.413347 4.979217 5.099104 3.492871 26 H 4.664695 4.985509 5.748914 5.571920 4.272423 27 H 5.912143 6.008230 6.575745 6.716720 5.160769 28 C 5.540368 5.707871 5.782256 6.720947 5.099724 29 H 5.459899 5.269002 5.272651 6.255827 4.571686 30 H 6.524225 6.690208 6.810530 7.672741 6.013029 31 H 5.640950 5.947638 5.875390 7.009643 5.498667 32 C 5.538344 6.499581 6.948470 7.364331 6.073618 33 H 6.519898 7.332125 7.764769 8.201498 6.802934 34 H 5.441195 6.526123 7.114586 7.281836 6.137520 35 H 5.656824 6.792988 7.137627 7.700283 6.503791 16 17 18 19 20 16 C 0.000000 17 H 1.079596 0.000000 18 H 1.082805 1.764338 0.000000 19 H 1.079586 1.764120 1.764357 0.000000 20 C 3.011746 3.177489 3.197173 3.953308 0.000000 21 H 3.277115 3.578117 3.093551 4.251353 1.082949 22 H 3.088324 2.875893 3.341173 4.093724 1.080375 23 H 3.946797 4.114166 4.208779 4.803997 1.060122 24 C 6.635434 6.942532 7.293906 6.937820 4.988209 25 H 6.486782 6.951325 7.067592 6.724235 4.999992 26 H 6.487607 6.729861 7.068907 6.947684 4.424894 27 H 7.701154 7.982431 8.374586 7.977565 6.019834 28 C 6.905915 7.175558 7.804775 6.779242 6.508285 29 H 6.860303 7.286112 7.680244 6.675633 6.546852 30 H 7.938923 8.169582 8.835765 7.845103 7.344449 31 H 6.763883 6.965775 7.730330 6.517123 6.786633 32 C 6.906824 6.784788 7.806184 7.172816 5.709424 33 H 7.940718 7.852356 8.835964 8.170662 6.683607 34 H 6.841715 6.659232 7.663579 7.264187 5.255169 35 H 6.783780 6.543320 7.751618 6.979312 5.969230 21 22 23 24 25 21 H 0.000000 22 H 1.763875 0.000000 23 H 1.743237 1.736009 0.000000 24 C 5.740135 5.557416 4.202047 0.000000 25 H 5.623152 5.732843 4.289052 1.056995 0.000000 26 H 5.144079 4.955794 3.515417 1.056469 1.724628 27 H 6.762426 6.550143 5.184045 1.082905 1.736309 28 C 7.394683 6.920613 6.102435 2.984231 3.165131 29 H 7.327419 7.103791 6.167041 3.070987 2.879138 30 H 8.239871 7.734540 6.837663 3.254145 3.565277 31 H 7.708041 7.098085 6.523507 3.920730 4.112145 32 C 6.737026 5.739829 5.135121 2.984510 3.920422 33 H 7.682752 6.760566 6.034458 3.239807 4.198421 34 H 6.257849 5.210972 4.596440 3.084220 4.080589 35 H 7.038724 5.855932 5.557465 3.923066 4.774103 26 27 28 29 30 26 H 0.000000 27 H 1.735872 0.000000 28 C 3.919336 3.142236 0.000000 29 H 4.069424 3.295053 1.080354 0.000000 30 H 4.208992 3.039261 1.082550 1.763994 0.000000 31 H 4.771382 4.162970 1.079479 1.764089 1.764485 32 C 3.164079 3.142787 3.102541 4.007082 3.192379 33 H 3.544699 3.022909 3.203361 4.137833 2.918517 34 H 2.890531 3.315776 4.010058 4.803094 4.139462 35 H 4.119544 4.160029 3.409041 4.397275 3.586200 31 32 33 34 35 31 H 0.000000 32 C 3.422996 0.000000 33 H 3.623076 1.082575 0.000000 34 H 4.405598 1.080289 1.764027 0.000000 35 H 3.385658 1.079546 1.764549 1.764111 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 0.024327 0.307019 -0.000283 2 6 0 -1.255421 1.900710 -0.001857 3 8 0 -2.034933 2.872207 -0.002832 4 6 0 1.336392 1.874842 -0.004185 5 8 0 2.134821 2.830196 -0.006561 6 6 0 0.028987 0.313474 2.046365 7 8 0 0.031952 0.316762 3.292054 8 6 0 0.025137 0.306262 -2.047017 9 8 0 0.025711 0.305203 -3.292678 10 15 0 -2.216917 -0.843098 0.002256 11 15 0 2.168596 -0.930193 0.000543 12 6 0 2.341252 -1.971454 -1.561337 13 1 0 2.515606 -1.308255 -2.396345 14 1 0 3.177914 -2.652313 -1.465559 15 1 0 1.461636 -2.531638 -1.756673 16 6 0 3.595822 0.283995 -0.006205 17 1 0 3.536753 0.904394 0.875352 18 1 0 4.539754 -0.246524 -0.009106 19 1 0 3.530103 0.902294 -0.888754 20 6 0 2.350401 -1.960503 1.569159 21 1 0 3.216925 -2.605531 1.492650 22 1 0 2.479138 -1.288914 2.405583 23 1 0 1.493263 -2.557923 1.748777 24 6 0 -2.325039 -2.711392 0.001147 25 1 0 -1.864417 -3.111900 -0.861791 26 1 0 -1.863281 -3.111886 0.862838 27 1 0 -3.366952 -3.006518 0.001953 28 6 0 -3.111757 -0.284948 -1.547749 29 1 0 -2.735972 -0.837327 -2.396765 30 1 0 -4.175282 -0.461150 -1.448844 31 1 0 -2.935387 0.769563 -1.696660 32 6 0 -3.108066 -0.286447 1.554789 33 1 0 -4.168259 -0.488170 1.469539 34 1 0 -2.710647 -0.819489 2.406229 35 1 0 -2.954474 0.773663 1.688941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3992080 0.2743691 0.2679270 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1260.9279410700 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 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= 7503 NPrTT= 49294 LenC2= 7146 LenP2D= 28661. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216212503. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.280610193 A.U. after 18 cycles Convg = 0.5193D-09 -V/T = 2.0804 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7146 LenP2D= 28661. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.084109670 -0.075385309 -0.000054559 2 6 -0.062045509 0.011924632 -0.000015855 3 8 0.077749839 -0.002038349 -0.000017888 4 6 -0.001806640 -0.063308843 -0.000036107 5 8 -0.001193709 0.081340034 -0.000016169 6 6 0.006534277 0.006091936 -0.074206410 7 8 -0.001123770 -0.001295341 0.082865241 8 6 0.006617297 0.006072591 0.074253322 9 8 -0.001132893 -0.001324192 -0.082873086 10 15 0.027131875 -0.013208156 0.000056671 11 15 -0.004625014 0.020647441 -0.000240183 12 6 0.017315900 -0.020710669 -0.015646442 13 1 -0.003949422 -0.006136940 0.006132396 14 1 0.011302341 -0.001594811 0.003353213 15 1 -0.006791169 0.022119906 -0.000080576 16 6 0.021100252 0.009445302 0.000007334 17 1 -0.002640307 -0.003222516 -0.005826737 18 1 0.009481250 -0.005035355 0.000022026 19 1 -0.002650453 -0.003187572 0.005816146 20 6 0.016866975 -0.021872599 0.015631300 21 1 0.011237905 -0.001984031 -0.003479219 22 1 -0.004342892 -0.005933887 -0.006036390 23 1 -0.006164937 0.023237412 0.000419754 24 6 -0.032788553 0.011827990 0.000208956 25 1 0.014451394 -0.004793428 0.022570573 26 1 0.014806977 -0.004711699 -0.022885862 27 1 -0.001673169 0.012334243 0.000024041 28 6 -0.003900626 0.012156491 -0.013184104 29 1 0.006602414 -0.000091182 0.006228056 30 1 -0.006736211 0.008622616 0.002475539 31 1 -0.004782359 -0.005324175 0.001312975 32 6 -0.003840289 0.012281584 0.013225160 33 1 -0.006583447 0.008715830 -0.002538840 34 1 0.006591411 -0.000323432 -0.006194665 35 1 -0.004909066 -0.005335526 -0.001269612 ------------------------------------------------------------------- Cartesian Forces: Max 0.084109670 RMS 0.025466186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082871515 RMS 0.016351898 Search for a local minimum. Step number 4 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00230 0.00230 0.00238 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.03414 0.03813 Eigenvalues --- 0.04423 0.04490 0.05015 0.05371 0.05441 Eigenvalues --- 0.05453 0.05480 0.05654 0.05657 0.05657 Eigenvalues --- 0.05702 0.05757 0.05758 0.05759 0.05760 Eigenvalues --- 0.05771 0.07552 0.07798 0.09295 0.12587 Eigenvalues --- 0.12670 0.12861 0.13711 0.14256 0.15216 Eigenvalues --- 0.15427 0.15471 0.15471 0.15513 0.15861 Eigenvalues --- 0.15894 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 0.16102 0.17627 0.18199 Eigenvalues --- 0.20280 0.21296 0.21296 0.21296 0.21296 Eigenvalues --- 0.21298 0.21312 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28699 0.37221 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 0.37819 Eigenvalues --- 0.61892 0.61931 0.61931 0.715351000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10398785D-01. Quartic linear search produced a step of 0.16656. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.09151530 RMS(Int)= 0.00170757 Iteration 2 RMS(Cart)= 0.00412504 RMS(Int)= 0.00018649 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00018648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86245 -0.01638 -0.00169 -0.03207 -0.03375 3.82870 R2 3.86337 -0.01752 -0.00164 -0.03464 -0.03627 3.82710 R3 3.86763 -0.00867 -0.00140 -0.01621 -0.01761 3.85002 R4 3.86777 -0.00863 -0.00139 -0.01614 -0.01753 3.85024 R5 4.76044 0.02976 0.01355 0.06483 0.07837 4.83882 R6 4.67820 0.05195 0.00898 0.11592 0.12490 4.80311 R7 2.35379 -0.07740 -0.00781 -0.05295 -0.06076 2.29303 R8 2.35284 -0.08055 -0.00786 -0.05531 -0.06317 2.28967 R9 2.35403 -0.08286 -0.00780 -0.05718 -0.06498 2.28905 R10 2.35396 -0.08287 -0.00780 -0.05719 -0.06498 2.28897 R11 3.53647 0.00698 0.00015 0.01122 0.01137 3.54785 R12 3.54281 0.00441 0.00050 0.00713 0.00763 3.55044 R13 3.54260 0.00432 0.00049 0.00698 0.00747 3.55007 R14 3.56227 0.00122 0.00158 0.00161 0.00319 3.56546 R15 3.54104 0.00311 0.00040 0.00490 0.00530 3.54635 R16 3.56310 0.00079 0.00163 0.00090 0.00253 3.56563 R17 2.04184 0.00937 0.00110 0.00989 0.01099 2.05283 R18 2.04645 0.01107 0.00136 0.01161 0.01297 2.05941 R19 2.00497 0.02257 -0.00095 0.02477 0.02383 2.02880 R20 2.04014 0.00710 0.00101 0.00724 0.00825 2.04839 R21 2.04620 0.01057 0.00134 0.01101 0.01235 2.05855 R22 2.04012 0.00708 0.00101 0.00722 0.00823 2.04835 R23 2.04648 0.01114 0.00136 0.01168 0.01304 2.05951 R24 2.04161 0.00932 0.00109 0.00984 0.01093 2.05254 R25 2.00334 0.02346 -0.00104 0.02577 0.02473 2.02807 R26 1.99743 0.02702 -0.00136 0.02973 0.02836 2.02580 R27 1.99644 0.02747 -0.00142 0.03024 0.02882 2.02525 R28 2.04639 0.01174 0.00135 0.01241 0.01376 2.06016 R29 2.04157 0.00892 0.00109 0.00934 0.01043 2.05200 R30 2.04572 0.01064 0.00132 0.01111 0.01243 2.05815 R31 2.03992 0.00725 0.00099 0.00745 0.00845 2.04837 R32 2.04577 0.01065 0.00132 0.01111 0.01243 2.05820 R33 2.04145 0.00889 0.00108 0.00931 0.01039 2.05184 R34 2.04005 0.00734 0.00100 0.00755 0.00855 2.04860 A1 1.37339 0.01582 -0.01096 0.02193 0.01097 1.38436 A2 1.57053 0.00339 -0.00001 0.00987 0.00976 1.58029 A3 1.57056 0.00348 -0.00001 0.01008 0.00996 1.58052 A4 1.36834 0.00016 -0.01124 -0.00144 -0.01267 1.35568 A5 1.56882 0.00201 -0.00011 0.00590 0.00606 1.57488 A6 1.56892 0.00203 -0.00010 0.00598 0.00616 1.57507 A7 1.39730 0.06286 -0.00963 0.09550 0.08586 1.48316 A8 1.57325 -0.00069 0.00013 -0.00203 -0.00218 1.57107 A9 1.57007 -0.00248 -0.00007 -0.00750 -0.00805 1.56202 A10 1.57199 -0.00062 0.00006 -0.00192 -0.00214 1.56985 A11 1.57060 -0.00263 -0.00003 -0.00771 -0.00821 1.56239 A12 2.14415 -0.07884 0.03183 -0.11600 -0.08416 2.05999 A13 2.10272 -0.00051 0.01070 0.00332 0.01415 2.11687 A14 1.86283 0.00693 -0.00259 0.01970 0.01732 1.88015 A15 1.86314 0.00685 -0.00258 0.01950 0.01714 1.88028 A16 1.84331 -0.00310 -0.00372 -0.01178 -0.01594 1.82737 A17 1.84363 -0.00308 -0.00370 -0.01175 -0.01591 1.82773 A18 1.94917 -0.00847 0.00199 -0.02284 -0.02133 1.92784 A19 1.93383 0.00254 0.00123 0.01003 0.01153 1.94536 A20 1.91334 0.01430 0.00017 0.04328 0.04370 1.95705 A21 1.93572 0.00247 0.00133 0.00985 0.01145 1.94718 A22 1.85999 -0.00724 -0.00278 -0.02141 -0.02502 1.83497 A23 1.95911 -0.00504 0.00260 -0.02103 -0.01909 1.94003 A24 1.85837 -0.00718 -0.00287 -0.02125 -0.02495 1.83342 A25 1.89235 -0.00247 -0.00101 -0.00525 -0.00629 1.88606 A26 1.92279 0.00774 0.00067 0.01557 0.01627 1.93906 A27 1.94793 -0.00799 0.00206 -0.01609 -0.01404 1.93389 A28 1.90666 -0.00181 -0.00022 -0.00282 -0.00302 1.90364 A29 1.89186 0.00365 -0.00103 0.00585 0.00473 1.89659 A30 1.90165 0.00085 -0.00052 0.00270 0.00223 1.90388 A31 1.90471 0.00062 -0.00033 0.00176 0.00143 1.90615 A32 1.92465 0.00236 0.00078 0.00363 0.00440 1.92905 A33 1.90465 0.00061 -0.00033 0.00176 0.00142 1.90607 A34 1.90862 -0.00154 -0.00011 -0.00314 -0.00326 1.90537 A35 1.91249 -0.00051 0.00010 -0.00087 -0.00077 1.91172 A36 1.90867 -0.00153 -0.00011 -0.00314 -0.00325 1.90542 A37 1.92181 0.00777 0.00061 0.01567 0.01631 1.93812 A38 1.89219 -0.00264 -0.00102 -0.00564 -0.00669 1.88550 A39 1.95081 -0.00818 0.00222 -0.01649 -0.01428 1.93653 A40 1.90668 -0.00171 -0.00022 -0.00260 -0.00280 1.90388 A41 1.89997 0.00098 -0.00061 0.00302 0.00246 1.90242 A42 1.89176 0.00379 -0.00104 0.00602 0.00489 1.89665 A43 1.93220 -0.00499 0.00119 -0.01035 -0.00919 1.92301 A44 1.93127 -0.00485 0.00114 -0.01004 -0.00894 1.92233 A45 1.90463 0.00800 -0.00033 0.01630 0.01600 1.92063 A46 1.90898 0.00290 -0.00011 0.00336 0.00316 1.91214 A47 1.89297 -0.00042 -0.00098 0.00061 -0.00034 1.89264 A48 1.89295 -0.00045 -0.00098 0.00058 -0.00037 1.89258 A49 1.90868 -0.00336 -0.00011 -0.00720 -0.00730 1.90138 A50 1.92295 0.00566 0.00068 0.01117 0.01185 1.93481 A51 1.90381 0.00032 -0.00038 0.00121 0.00082 1.90463 A52 1.90742 -0.00098 -0.00018 -0.00170 -0.00186 1.90556 A53 1.91158 0.00040 0.00005 -0.00030 -0.00026 1.91132 A54 1.90934 -0.00205 -0.00007 -0.00322 -0.00331 1.90603 A55 1.92303 0.00565 0.00069 0.01114 0.01183 1.93486 A56 1.90851 -0.00337 -0.00012 -0.00721 -0.00732 1.90119 A57 1.90378 0.00029 -0.00038 0.00114 0.00075 1.90453 A58 1.90752 -0.00095 -0.00017 -0.00161 -0.00176 1.90576 A59 1.90933 -0.00203 -0.00007 -0.00318 -0.00327 1.90605 A60 1.91162 0.00040 0.00005 -0.00032 -0.00027 1.91134 A61 3.14197 0.01804 0.00002 0.02794 0.02796 3.16994 A62 3.14226 0.02683 0.00004 0.04199 0.04203 3.18428 A63 3.14145 0.00260 -0.00001 0.00396 0.00395 3.14540 A64 3.14143 0.00255 -0.00001 0.00389 0.00388 3.14532 A65 3.14132 0.00003 -0.00002 0.00002 0.00000 3.14132 A66 3.14099 0.00003 -0.00003 0.00006 0.00003 3.14102 A67 3.13777 0.00275 -0.00021 0.00813 0.00871 3.14648 A68 3.14161 -0.00003 0.00000 -0.00005 -0.00005 3.14156 A69 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 A70 3.14094 0.00264 -0.00004 0.00415 0.00412 3.14506 A71 3.14218 -0.00267 0.00003 -0.00419 -0.00416 3.13802 D1 3.13932 0.00005 -0.00002 0.00017 0.00015 3.13947 D2 1.04142 -0.00134 -0.00021 -0.00308 -0.00327 1.03815 D3 -1.04526 0.00141 0.00021 0.00329 0.00348 -1.04178 D4 -1.57384 0.00365 -0.00008 0.01066 0.01059 -1.56326 D5 2.61144 0.00226 -0.00027 0.00741 0.00717 2.61861 D6 0.52476 0.00502 0.00015 0.01379 0.01392 0.53868 D7 1.56901 -0.00363 0.00002 -0.01051 -0.01049 1.55851 D8 -0.52889 -0.00502 -0.00017 -0.01376 -0.01391 -0.54281 D9 -2.61558 -0.00227 0.00025 -0.00739 -0.00716 -2.62274 D10 -0.00233 0.00002 -0.00002 0.00009 0.00007 -0.00226 D11 -2.10023 -0.00137 -0.00021 -0.00316 -0.00335 -2.10357 D12 2.09627 0.00138 0.00021 0.00321 0.00341 2.09968 D13 -2.04999 -0.00146 0.00257 -0.00646 -0.00404 -2.05404 D14 -0.00195 -0.00007 0.00000 -0.00020 -0.00020 -0.00215 D15 2.04526 0.00139 -0.00261 0.00620 0.00374 2.04900 D16 2.66427 -0.00392 0.00266 -0.01372 -0.01079 2.65348 D17 -1.57087 -0.00252 0.00010 -0.00747 -0.00695 -1.57782 D18 0.47633 -0.00106 -0.00252 -0.00106 -0.00301 0.47333 D19 -0.48107 0.00107 0.00247 0.00097 0.00286 -0.47821 D20 1.56698 0.00246 -0.00010 0.00723 0.00671 1.57368 D21 -2.66901 0.00392 -0.00271 0.01363 0.01065 -2.65836 D22 1.09102 -0.00142 0.00254 -0.00636 -0.00398 1.08704 D23 3.13907 -0.00002 -0.00003 -0.00010 -0.00013 3.13893 D24 -1.09692 0.00143 -0.00264 0.00630 0.00381 -1.09311 D25 -1.05890 0.00145 -0.00067 0.00465 0.00394 -1.05496 D26 1.06054 -0.00151 0.00073 -0.00483 -0.00407 1.05647 D27 -3.14107 -0.00001 0.00001 -0.00003 -0.00001 -3.14108 D28 1.04861 0.00777 -0.00001 0.02331 0.02317 1.07178 D29 -3.11512 0.00480 0.00139 0.01383 0.01515 -3.09997 D30 -1.03355 0.00631 0.00067 0.01863 0.01921 -1.01434 D31 3.11607 -0.00479 -0.00138 -0.01377 -0.01508 3.10099 D32 -1.04767 -0.00775 0.00003 -0.02326 -0.02310 -1.07077 D33 1.03390 -0.00625 -0.00069 -0.01845 -0.01904 1.01486 D34 1.37897 -0.00289 0.00406 -0.00773 -0.00364 1.37532 D35 -2.80740 -0.00271 0.00419 -0.00743 -0.00323 -2.81063 D36 -0.71126 -0.00156 0.00429 -0.00378 0.00054 -0.71072 D37 -0.87845 -0.00458 -0.00502 -0.01644 -0.02135 -0.89980 D38 1.21837 -0.00439 -0.00488 -0.01614 -0.02094 1.19743 D39 -2.96867 -0.00324 -0.00479 -0.01248 -0.01717 -2.98585 D40 -2.87409 0.00493 0.00049 0.01519 0.01557 -2.85851 D41 -0.77727 0.00511 0.00063 0.01549 0.01599 -0.76128 D42 1.31887 0.00627 0.00072 0.01914 0.01975 1.33862 D43 2.83499 0.00269 -0.00421 0.00734 0.00313 2.83812 D44 -1.35130 0.00291 -0.00407 0.00772 0.00363 -1.34768 D45 0.73885 0.00154 -0.00430 0.00371 -0.00062 0.73823 D46 -1.19038 0.00435 0.00489 0.01595 0.02076 -1.16962 D47 0.90650 0.00456 0.00503 0.01633 0.02126 0.92776 D48 2.99666 0.00320 0.00479 0.01231 0.01701 3.01367 D49 0.80505 -0.00517 -0.00063 -0.01569 -0.01620 0.78886 D50 2.90194 -0.00496 -0.00049 -0.01531 -0.01570 2.88624 D51 -1.29109 -0.00632 -0.00073 -0.01933 -0.01995 -1.31104 D52 1.25023 0.00304 -0.00137 0.00897 0.00755 1.25778 D53 -2.94729 0.00390 -0.00186 0.01152 0.00960 -2.93768 D54 -0.83232 0.00494 -0.00070 0.01485 0.01404 -0.81828 D55 -0.83024 -0.01124 -0.00059 -0.03583 -0.03627 -0.86651 D56 1.25543 -0.01037 -0.00108 -0.03328 -0.03422 1.22121 D57 -2.91280 -0.00933 0.00008 -0.02995 -0.02978 -2.94257 D58 -2.85824 0.00446 0.00314 0.01387 0.01698 -2.84126 D59 -0.77257 0.00532 0.00265 0.01643 0.01903 -0.75354 D60 1.34239 0.00636 0.00380 0.01975 0.02347 1.36586 D61 1.04790 0.00003 -0.00011 0.00045 0.00034 1.04823 D62 -3.13843 -0.00003 0.00002 -0.00008 -0.00006 -3.13848 D63 -1.04156 -0.00008 0.00016 -0.00061 -0.00044 -1.04200 D64 -3.14153 0.00670 -0.00018 0.02372 0.02324 -3.11829 D65 -1.04467 0.00664 -0.00004 0.02319 0.02285 -1.02182 D66 1.05220 0.00659 0.00009 0.02267 0.02246 1.07466 D67 -1.04719 -0.00657 -0.00012 -0.02265 -0.02247 -1.06966 D68 1.04967 -0.00663 0.00002 -0.02318 -0.02286 1.02681 D69 -3.13664 -0.00668 0.00015 -0.02370 -0.02325 3.12330 D70 2.99667 -0.00393 0.00187 -0.01170 -0.00976 2.98691 D71 -1.20149 -0.00304 0.00134 -0.00906 -0.00767 -1.20916 D72 0.88258 -0.00504 0.00076 -0.01527 -0.01440 0.86819 D73 0.82300 -0.00539 -0.00258 -0.01668 -0.01921 0.80379 D74 2.90803 -0.00450 -0.00310 -0.01404 -0.01712 2.89091 D75 -1.29109 -0.00650 -0.00369 -0.02025 -0.02385 -1.31494 D76 -1.20596 0.01034 0.00109 0.03307 0.03403 -1.17194 D77 0.87906 0.01123 0.00057 0.03571 0.03612 0.91518 D78 2.96313 0.00923 -0.00002 0.02950 0.02939 2.99252 Item Value Threshold Converged? Maximum Force 0.082872 0.000450 NO RMS Force 0.016352 0.000300 NO Maximum Displacement 0.511472 0.001800 NO RMS Displacement 0.092277 0.001200 NO Predicted change in Energy=-4.772776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.204587 0.512722 -0.000438 2 6 0 -1.821122 0.475074 -0.000627 3 8 0 -3.033206 0.418151 -0.000790 4 6 0 -0.133758 -1.484027 -0.000189 5 8 0 -0.386981 -2.668910 -0.000040 6 6 0 0.224039 0.517615 -2.037682 7 8 0 0.233489 0.515271 -3.248955 8 6 0 0.224108 0.518509 2.036918 9 8 0 0.233474 0.516777 3.248153 10 15 0 -0.388399 3.003704 0.000588 11 15 0 2.663775 -0.129619 -0.000807 12 6 0 3.538132 0.485494 1.553866 13 1 0 3.201731 -0.119371 2.391153 14 1 0 4.619719 0.391802 1.458768 15 1 0 3.290569 1.511602 1.749863 16 6 0 2.908462 -1.990240 0.003059 17 1 0 2.447828 -2.412461 -0.882672 18 1 0 3.969731 -2.235923 0.006002 19 1 0 2.443612 -2.409246 0.888085 20 6 0 3.538592 0.476267 -1.558947 21 1 0 4.616636 0.335917 -1.482207 22 1 0 3.164438 -0.099949 -2.400212 23 1 0 3.333102 1.514752 -1.735291 24 6 0 0.946585 4.323773 0.004678 25 1 0 1.556640 4.230073 0.881175 26 1 0 1.558912 4.232091 -0.870096 27 1 0 0.492166 5.314738 0.005138 28 6 0 -1.405083 3.349019 1.542357 29 1 0 -0.737510 3.422558 2.395617 30 1 0 -1.959600 4.280862 1.440509 31 1 0 -2.102697 2.534062 1.697680 32 6 0 -1.399286 3.351852 -1.544111 33 1 0 -1.932441 4.297282 -1.453768 34 1 0 -0.731453 3.398951 -2.398932 35 1 0 -2.115461 2.550824 -1.687845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.026058 0.000000 3 O 3.239173 1.213420 0.000000 4 C 2.025213 2.585590 3.467720 0.000000 5 O 3.236161 3.455633 4.066012 1.211639 0.000000 6 C 2.037343 2.886882 3.842976 2.878536 3.831354 7 O 3.248647 3.843784 4.607744 3.832303 4.591235 8 C 2.037457 2.887289 3.843490 2.878893 3.831745 9 O 3.248722 3.844174 4.608313 3.832727 4.591767 10 P 2.560591 2.906315 3.698661 4.494950 5.672615 11 P 2.541694 4.525478 5.723254 3.108153 3.969271 12 C 3.678196 5.580157 6.753071 4.447120 5.269858 13 H 3.886145 5.594911 6.699609 4.325077 5.009672 14 H 4.651591 6.604635 7.790909 5.314399 6.046745 15 H 3.685730 5.501635 6.652109 4.874679 5.836371 16 C 3.684531 5.333549 6.411223 3.084050 3.364602 17 H 3.790405 5.228747 6.231518 2.881901 2.980092 18 H 4.661696 6.394023 7.489011 4.171811 4.378179 19 H 3.786899 5.224659 6.227343 2.878870 2.977994 20 C 3.680471 5.581657 6.754240 4.445068 5.266161 21 H 4.657582 6.607508 7.792396 5.298567 6.021792 22 H 3.859404 5.562775 6.666066 4.307421 4.997295 23 H 3.715021 5.536787 6.688864 4.901262 5.861155 24 C 3.882614 4.740538 5.576077 5.907428 7.118710 25 H 4.052652 5.127071 6.031193 6.023719 7.221508 26 H 4.052678 5.127941 6.032361 6.024606 7.222694 27 H 4.810623 5.364110 6.033643 6.827520 8.031909 28 C 3.607746 3.288380 3.690809 5.230110 6.295315 29 H 3.885328 3.950172 4.476545 5.493540 6.555001 30 H 4.578090 4.071863 4.260341 6.216370 7.269638 31 H 3.506135 2.683833 2.868401 4.785867 5.735578 32 C 3.607768 3.291829 3.695691 5.231728 6.297499 33 H 4.582789 4.090634 4.286081 6.226692 7.282143 34 H 3.867720 3.935517 4.464786 5.473087 6.533933 35 H 3.519066 2.691111 2.869966 4.801600 5.751692 6 7 8 9 10 6 C 0.000000 7 O 1.211312 0.000000 8 C 4.074600 5.285882 0.000000 9 O 5.285844 6.497108 1.211273 0.000000 10 P 3.272655 4.139876 3.270779 4.137416 0.000000 11 P 3.243468 4.107632 3.244128 4.108519 4.374184 12 C 4.887071 5.829978 3.349207 3.713805 4.916472 13 H 5.374661 6.405002 3.065716 3.154311 5.325170 14 H 5.618096 6.435598 4.435280 4.738846 5.833487 15 H 4.973642 5.943619 3.236019 3.546883 4.338334 16 C 4.202390 4.899863 4.199543 4.896052 5.984043 17 H 3.855468 4.367403 4.696757 5.526980 6.177312 18 H 5.078270 5.667744 5.073580 5.661141 6.815206 19 H 4.696076 5.527436 3.849385 4.360761 6.173165 20 C 3.349202 3.712325 4.890586 5.833837 4.923550 21 H 4.431306 4.729222 5.631330 6.451443 5.862264 22 H 3.026344 3.112768 5.358745 6.393350 5.293312 23 H 3.279023 3.591343 4.988778 5.953013 4.368045 24 C 4.379514 5.059577 4.374014 5.051918 1.877439 25 H 4.906924 5.710382 4.109390 4.598034 2.462233 26 H 4.116124 4.607653 4.901338 5.702659 2.461513 27 H 5.220862 5.804388 5.215726 5.796939 2.473114 28 C 4.846397 5.802733 3.303126 3.690015 1.878813 29 H 5.386782 6.423111 3.080077 3.180125 2.456315 30 H 5.570289 6.401592 4.390852 4.716512 2.484587 31 H 4.840733 5.831165 3.097024 3.454143 2.457541 32 C 3.303286 3.690343 4.846339 5.802530 1.878615 33 H 4.390587 4.713550 5.578057 6.410263 2.484464 34 H 3.057051 3.157413 5.374644 6.413079 2.455932 35 H 3.119229 3.478233 4.845384 5.832574 2.457367 11 12 13 14 15 11 P 0.000000 12 C 1.886762 0.000000 13 H 2.451729 1.086313 0.000000 14 H 2.495587 1.089795 1.772380 0.000000 15 H 2.480186 1.073592 1.754770 1.762194 0.000000 16 C 1.876645 2.988435 3.047811 3.274387 3.931950 17 H 2.456764 3.940003 4.067501 4.250099 4.799868 18 H 2.478323 3.160423 3.280025 3.072125 4.188826 19 H 2.456685 3.165558 2.842092 3.592630 4.102810 20 C 1.886850 3.112827 4.008934 3.206645 3.475868 21 H 2.494982 3.225412 4.148754 2.941508 3.686050 22 H 2.451263 4.014614 4.791549 4.153479 4.453777 23 H 2.482014 3.452530 4.440176 3.621935 3.485415 24 C 4.772994 4.883491 5.524715 5.573750 4.055643 25 H 4.583727 4.289604 4.889174 4.944532 3.339344 26 H 4.582674 4.881587 5.680653 5.435068 4.154982 27 H 5.861480 5.915917 6.524136 6.586732 5.033783 28 C 5.571165 5.712730 5.828629 6.711957 5.046614 29 H 5.470790 5.255093 5.297443 6.226000 4.504905 30 H 6.550216 6.681521 6.848730 7.642811 5.943801 31 H 5.718331 6.003022 5.971480 7.059550 5.489579 32 C 5.568742 6.495503 6.978900 7.348986 6.019263 33 H 6.544750 7.314558 7.787809 8.164952 6.730758 34 H 5.452466 6.507088 7.126952 7.249816 6.078754 35 H 5.733408 6.836475 7.213924 7.741137 6.490222 16 17 18 19 20 16 C 0.000000 17 H 1.083962 0.000000 18 H 1.089340 1.771185 0.000000 19 H 1.083939 1.770765 1.771201 0.000000 20 C 2.986734 3.160991 3.160842 3.938672 0.000000 21 H 3.245748 3.552007 3.040989 4.228030 1.089847 22 H 3.068294 2.857301 3.316737 4.082320 1.086160 23 H 3.935371 4.115055 4.183894 4.803234 1.073208 24 C 6.611786 6.958302 7.222813 6.953779 4.895582 25 H 6.425792 6.930270 6.956871 6.698308 4.896263 26 H 6.426592 6.703760 6.958075 6.926850 4.301146 27 H 7.694231 8.020127 8.312999 8.015464 5.927721 28 C 7.034472 7.343047 7.901936 6.956877 6.504668 29 H 6.950959 7.412220 7.738656 6.811911 6.527193 30 H 8.067900 8.344050 8.926548 8.028137 7.328150 31 H 6.960802 7.199555 7.904993 6.764663 6.831126 32 C 7.034797 6.961687 7.902685 7.339870 5.714179 33 H 8.067814 8.033279 8.924648 8.343359 6.674086 34 H 6.932670 6.795541 7.722477 7.390580 5.242226 35 H 6.979987 6.790148 7.925379 7.212687 6.024012 21 22 23 24 25 21 H 0.000000 22 H 1.772453 0.000000 23 H 1.761012 1.754374 0.000000 24 C 5.619883 5.501971 4.075972 0.000000 25 H 5.487586 5.665828 4.168295 1.072005 0.000000 26 H 4.990443 4.866779 3.358607 1.071718 1.751274 27 H 6.634162 6.499661 5.053702 1.090188 1.754151 28 C 7.381589 6.951241 6.046313 2.974045 3.159940 29 H 7.296009 7.115703 6.105244 3.060221 2.865089 30 H 8.206810 7.758763 6.763856 3.241814 3.560811 31 H 7.751965 7.174500 6.509393 3.920133 4.115080 32 C 6.729859 5.785794 5.080057 2.974304 3.923109 33 H 7.653994 6.797763 5.962187 3.227469 4.198829 34 H 6.230940 5.236437 4.528932 3.073832 4.084757 35 H 7.090079 5.950748 5.546398 3.922257 4.785819 26 27 28 29 30 26 H 0.000000 27 H 1.753884 0.000000 28 C 3.922373 3.134748 0.000000 29 H 4.073546 3.287376 1.085871 0.000000 30 H 4.209655 3.023300 1.089125 1.772688 0.000000 31 H 4.783739 4.162953 1.083949 1.772083 1.771419 32 C 3.159122 3.135393 3.086474 3.995549 3.175684 33 H 3.540405 3.007049 3.186546 4.124412 2.894451 34 H 2.877019 3.308631 3.998753 4.794611 4.126429 35 H 4.122668 4.159944 3.402345 4.396969 3.578257 31 32 33 34 35 31 H 0.000000 32 C 3.416545 0.000000 33 H 3.615185 1.089154 0.000000 34 H 4.405744 1.085789 1.772768 0.000000 35 H 3.385591 1.084072 1.771554 1.772129 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 0.027839 0.384906 -0.000368 2 6 0 -1.357049 1.863756 -0.001525 3 8 0 -2.161032 2.772600 -0.002219 4 6 0 1.223862 2.019227 -0.003927 5 8 0 1.897033 3.026652 -0.006073 6 6 0 0.039251 0.370675 2.036893 7 8 0 0.048328 0.367392 3.248166 8 6 0 0.035933 0.363746 -2.037700 9 8 0 0.042894 0.356378 -3.248930 10 15 0 -2.171713 -0.926043 0.002089 11 15 0 2.202467 -0.930845 0.000566 12 6 0 2.369751 -1.988944 -1.552596 13 1 0 2.568466 -1.327422 -2.391033 14 1 0 3.190848 -2.699089 -1.456957 15 1 0 1.461264 -2.526901 -1.747160 16 6 0 3.707235 0.190506 -0.006027 17 1 0 3.689542 0.816462 0.878756 18 1 0 4.623096 -0.399283 -0.008677 19 1 0 3.683114 0.814525 -0.891997 20 6 0 2.378769 -1.978064 1.560199 21 1 0 3.230739 -2.653412 1.483926 22 1 0 2.531750 -1.306859 2.400332 23 1 0 1.490980 -2.554244 1.738021 24 6 0 -2.187858 -2.803412 0.000893 25 1 0 -1.696056 -3.176914 -0.875362 26 1 0 -1.694748 -3.177260 0.875912 27 1 0 -3.215190 -3.168240 0.001680 28 6 0 -3.128977 -0.440037 -1.539788 29 1 0 -2.716994 -0.971311 -2.392510 30 1 0 -4.183610 -0.691722 -1.436848 31 1 0 -3.030911 0.627985 -1.696817 32 6 0 -3.124904 -0.441429 1.546684 33 1 0 -4.174520 -0.718197 1.457467 34 1 0 -2.692638 -0.951838 2.402000 35 1 0 -3.049563 0.630653 1.688721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3908268 0.2757981 0.2622602 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1256.0481605326 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= 7503 NPrTT= 49294 LenC2= 7133 LenP2D= 28602. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216212503. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.323072607 A.U. after 18 cycles Convg = 0.2750D-09 -V/T = 2.0801 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7133 LenP2D= 28602. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.063052972 -0.050556490 -0.000040045 2 6 -0.021662021 0.008197100 -0.000009283 3 8 0.033985765 -0.003029410 -0.000010783 4 6 0.008464829 -0.024810837 -0.000024248 5 8 0.001687541 0.034733085 0.000002784 6 6 0.004906753 0.003277305 -0.032537933 7 8 -0.000823088 -0.000634172 0.036534392 8 6 0.004959011 0.003245511 0.032559081 9 8 -0.000836464 -0.000642360 -0.036528818 10 15 0.023659037 -0.013243558 0.000056123 11 15 -0.013323462 0.015537089 -0.000146294 12 6 0.014962186 -0.012206942 -0.011328247 13 1 -0.002381118 -0.003308144 0.003755962 14 1 0.006073703 -0.000673938 0.002177341 15 1 -0.004792888 0.012564329 -0.000187881 16 6 0.012611496 0.007289328 0.000002989 17 1 -0.003473437 -0.002528359 -0.004227675 18 1 0.005270352 -0.002744548 0.000010368 19 1 -0.003506586 -0.002510679 0.004218398 20 6 0.014750784 -0.012870247 0.011303388 21 1 0.006033018 -0.000849840 -0.002229447 22 1 -0.002598385 -0.003205801 -0.003711962 23 1 -0.004532758 0.013166085 0.000403175 24 6 -0.020886013 0.011885480 0.000069365 25 1 0.008481087 -0.003624402 0.012691282 26 1 0.008673303 -0.003565247 -0.012844696 27 1 -0.000161026 0.006880303 0.000017218 28 6 -0.003620175 0.010995790 -0.010094657 29 1 0.003817526 -0.000693132 0.003855658 30 1 -0.003309414 0.005051603 0.001673892 31 1 -0.003148008 -0.003225473 0.001197101 32 6 -0.003578253 0.011075123 0.010107876 33 1 -0.003241092 0.005074796 -0.001695775 34 1 0.003793586 -0.000828453 -0.003842200 35 1 -0.003202817 -0.003220892 -0.001176448 ------------------------------------------------------------------- Cartesian Forces: Max 0.063052972 RMS 0.013723575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053701540 RMS 0.008515656 Search for a local minimum. Step number 5 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 8.90D-01 RLast= 3.03D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.883 Quartic linear search produced a step of 1.40060. Iteration 1 RMS(Cart)= 0.12672425 RMS(Int)= 0.00335530 Iteration 2 RMS(Cart)= 0.00840985 RMS(Int)= 0.00064016 Iteration 3 RMS(Cart)= 0.00001774 RMS(Int)= 0.00064013 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82870 -0.01242 -0.04727 0.00000 -0.04727 3.78142 R2 3.82710 -0.01148 -0.05080 0.00000 -0.05080 3.77630 R3 3.85002 -0.00395 -0.02467 0.00000 -0.02467 3.82535 R4 3.85024 -0.00392 -0.02455 0.00000 -0.02455 3.82568 R5 4.83882 0.02026 0.10977 0.00000 0.10977 4.94859 R6 4.80311 0.02234 0.17494 0.00000 0.17494 4.97805 R7 2.29303 -0.03381 -0.08510 0.00000 -0.08510 2.20794 R8 2.28967 -0.03432 -0.08848 0.00000 -0.08848 2.20119 R9 2.28905 -0.03654 -0.09101 0.00000 -0.09101 2.19804 R10 2.28897 -0.03653 -0.09102 0.00000 -0.09102 2.19796 R11 3.54785 0.00537 0.01593 0.00000 0.01593 3.56377 R12 3.55044 0.00285 0.01068 0.00000 0.01068 3.56113 R13 3.55007 0.00280 0.01046 0.00000 0.01046 3.56053 R14 3.56546 0.00064 0.00447 0.00000 0.00447 3.56993 R15 3.54635 0.00191 0.00743 0.00000 0.00743 3.55378 R16 3.56563 0.00036 0.00355 0.00000 0.00355 3.56918 R17 2.05283 0.00547 0.01540 0.00000 0.01540 2.06823 R18 2.05941 0.00590 0.01816 0.00000 0.01816 2.07757 R19 2.02880 0.01308 0.03337 0.00000 0.03337 2.06217 R20 2.04839 0.00592 0.01156 0.00000 0.01156 2.05995 R21 2.05855 0.00575 0.01730 0.00000 0.01730 2.07585 R22 2.04835 0.00592 0.01152 0.00000 0.01152 2.05987 R23 2.05951 0.00592 0.01826 0.00000 0.01826 2.07777 R24 2.05254 0.00547 0.01531 0.00000 0.01531 2.06785 R25 2.02807 0.01354 0.03464 0.00000 0.03464 2.06270 R26 2.02580 0.01552 0.03973 0.00000 0.03973 2.06552 R27 2.02525 0.01574 0.04036 0.00000 0.04036 2.06561 R28 2.06016 0.00632 0.01928 0.00000 0.01928 2.07943 R29 2.05200 0.00533 0.01460 0.00000 0.01460 2.06660 R30 2.05815 0.00585 0.01740 0.00000 0.01740 2.07555 R31 2.04837 0.00462 0.01183 0.00000 0.01183 2.06020 R32 2.05820 0.00585 0.01741 0.00000 0.01741 2.07561 R33 2.05184 0.00532 0.01456 0.00000 0.01456 2.06640 R34 2.04860 0.00465 0.01198 0.00000 0.01198 2.06058 A1 1.38436 0.02704 0.01536 0.00000 0.01529 1.39965 A2 1.58029 0.00273 0.01367 0.00000 0.01319 1.59349 A3 1.58052 0.00279 0.01395 0.00000 0.01346 1.59399 A4 1.35568 0.01875 -0.01774 0.00000 -0.01768 1.33800 A5 1.57488 0.00114 0.00848 0.00000 0.00943 1.58431 A6 1.57507 0.00114 0.00862 0.00000 0.00959 1.58467 A7 1.48316 0.00790 0.12025 0.00000 0.12014 1.60330 A8 1.57107 -0.00049 -0.00306 0.00000 -0.00406 1.56701 A9 1.56202 -0.00254 -0.01127 0.00000 -0.01264 1.54938 A10 1.56985 -0.00044 -0.00299 0.00000 -0.00401 1.56584 A11 1.56239 -0.00263 -0.01150 0.00000 -0.01287 1.54952 A12 2.05999 -0.05370 -0.11787 0.00000 -0.11775 1.94224 A13 2.11687 -0.00011 0.01982 0.00000 0.02026 2.13713 A14 1.88015 0.00574 0.02426 0.00000 0.02490 1.90505 A15 1.88028 0.00569 0.02401 0.00000 0.02466 1.90494 A16 1.82737 -0.00273 -0.02233 0.00000 -0.02389 1.80348 A17 1.82773 -0.00271 -0.02228 0.00000 -0.02383 1.80390 A18 1.92784 -0.00742 -0.02987 0.00000 -0.03122 1.89662 A19 1.94536 0.00544 0.01615 0.00000 0.01717 1.96252 A20 1.95705 0.00151 0.06121 0.00000 0.06197 2.01901 A21 1.94718 0.00535 0.01604 0.00000 0.01706 1.96423 A22 1.83497 -0.00258 -0.03504 0.00000 -0.03789 1.79708 A23 1.94003 -0.00828 -0.02673 0.00000 -0.02888 1.91114 A24 1.83342 -0.00251 -0.03495 0.00000 -0.03780 1.79562 A25 1.88606 -0.00127 -0.00882 0.00000 -0.00893 1.87713 A26 1.93906 0.00481 0.02279 0.00000 0.02291 1.96197 A27 1.93389 -0.00506 -0.01967 0.00000 -0.01970 1.91419 A28 1.90364 -0.00110 -0.00423 0.00000 -0.00418 1.89946 A29 1.89659 0.00196 0.00662 0.00000 0.00633 1.90292 A30 1.90388 0.00064 0.00312 0.00000 0.00331 1.90718 A31 1.90615 -0.00041 0.00201 0.00000 0.00200 1.90815 A32 1.92905 0.00255 0.00617 0.00000 0.00616 1.93521 A33 1.90607 -0.00041 0.00199 0.00000 0.00198 1.90805 A34 1.90537 -0.00052 -0.00456 0.00000 -0.00458 1.90079 A35 1.91172 -0.00072 -0.00107 0.00000 -0.00108 1.91065 A36 1.90542 -0.00051 -0.00455 0.00000 -0.00456 1.90086 A37 1.93812 0.00484 0.02285 0.00000 0.02298 1.96110 A38 1.88550 -0.00136 -0.00937 0.00000 -0.00949 1.87601 A39 1.93653 -0.00524 -0.02000 0.00000 -0.02004 1.91649 A40 1.90388 -0.00104 -0.00392 0.00000 -0.00385 1.90003 A41 1.90242 0.00075 0.00344 0.00000 0.00363 1.90605 A42 1.89665 0.00204 0.00685 0.00000 0.00654 1.90319 A43 1.92301 -0.00329 -0.01287 0.00000 -0.01295 1.91006 A44 1.92233 -0.00319 -0.01252 0.00000 -0.01260 1.90973 A45 1.92063 0.00544 0.02241 0.00000 0.02251 1.94314 A46 1.91214 0.00147 0.00442 0.00000 0.00415 1.91628 A47 1.89264 -0.00015 -0.00047 0.00000 -0.00036 1.89227 A48 1.89258 -0.00018 -0.00052 0.00000 -0.00042 1.89216 A49 1.90138 -0.00202 -0.01023 0.00000 -0.01020 1.89118 A50 1.93481 0.00349 0.01660 0.00000 0.01660 1.95140 A51 1.90463 0.00052 0.00115 0.00000 0.00109 1.90572 A52 1.90556 -0.00059 -0.00260 0.00000 -0.00253 1.90304 A53 1.91132 -0.00014 -0.00037 0.00000 -0.00039 1.91093 A54 1.90603 -0.00127 -0.00464 0.00000 -0.00472 1.90131 A55 1.93486 0.00347 0.01657 0.00000 0.01656 1.95142 A56 1.90119 -0.00202 -0.01026 0.00000 -0.01023 1.89096 A57 1.90453 0.00051 0.00105 0.00000 0.00099 1.90552 A58 1.90576 -0.00057 -0.00247 0.00000 -0.00240 1.90336 A59 1.90605 -0.00126 -0.00459 0.00000 -0.00467 1.90138 A60 1.91134 -0.00015 -0.00038 0.00000 -0.00041 1.91093 A61 3.16994 0.01059 0.03917 0.00000 0.03917 3.20911 A62 3.18428 0.01284 0.05886 0.00000 0.05886 3.24315 A63 3.14540 0.00128 0.00554 0.00000 0.00554 3.15094 A64 3.14532 0.00125 0.00544 0.00000 0.00544 3.15076 A65 3.14132 0.00001 -0.00001 0.00000 -0.00002 3.14130 A66 3.14102 0.00002 0.00005 0.00000 0.00005 3.14107 A67 3.14648 0.00178 0.01220 0.00000 0.01498 3.16146 A68 3.14156 -0.00003 -0.00007 0.00000 -0.00007 3.14149 A69 3.14160 -0.00001 0.00001 0.00000 0.00001 3.14161 A70 3.14506 0.00123 0.00577 0.00000 0.00577 3.15083 A71 3.13802 -0.00125 -0.00583 0.00000 -0.00583 3.13220 D1 3.13947 0.00003 0.00021 0.00000 0.00021 3.13968 D2 1.03815 -0.00125 -0.00458 0.00000 -0.00453 1.03363 D3 -1.04178 0.00129 0.00488 0.00000 0.00482 -1.03696 D4 -1.56326 0.00289 0.01483 0.00000 0.01477 -1.54849 D5 2.61861 0.00161 0.01004 0.00000 0.01003 2.62864 D6 0.53868 0.00415 0.01950 0.00000 0.01938 0.55806 D7 1.55851 -0.00286 -0.01470 0.00000 -0.01463 1.54388 D8 -0.54281 -0.00415 -0.01949 0.00000 -0.01937 -0.56218 D9 -2.62274 -0.00160 -0.01003 0.00000 -0.01003 -2.63276 D10 -0.00226 0.00002 0.00010 0.00000 0.00011 -0.00215 D11 -2.10357 -0.00127 -0.00469 0.00000 -0.00463 -2.10820 D12 2.09968 0.00128 0.00477 0.00000 0.00472 2.10440 D13 -2.05404 -0.00137 -0.00566 0.00000 -0.00618 -2.06021 D14 -0.00215 -0.00002 -0.00028 0.00000 -0.00027 -0.00242 D15 2.04900 0.00136 0.00524 0.00000 0.00576 2.05476 D16 2.65348 -0.00267 -0.01511 0.00000 -0.01413 2.63935 D17 -1.57782 -0.00132 -0.00973 0.00000 -0.00823 -1.58604 D18 0.47333 0.00006 -0.00421 0.00000 -0.00219 0.47113 D19 -0.47821 -0.00006 0.00401 0.00000 0.00198 -0.47623 D20 1.57368 0.00128 0.00939 0.00000 0.00788 1.58157 D21 -2.65836 0.00267 0.01491 0.00000 0.01392 -2.64444 D22 1.08704 -0.00135 -0.00557 0.00000 -0.00609 1.08096 D23 3.13893 -0.00001 -0.00019 0.00000 -0.00018 3.13875 D24 -1.09311 0.00137 0.00533 0.00000 0.00585 -1.08725 D25 -1.05496 0.00117 0.00552 0.00000 0.00542 -1.04954 D26 1.05647 -0.00121 -0.00570 0.00000 -0.00560 1.05087 D27 -3.14108 0.00000 -0.00002 0.00000 -0.00002 -3.14110 D28 1.07178 0.00648 0.03245 0.00000 0.03208 1.10386 D29 -3.09997 0.00411 0.02122 0.00000 0.02106 -3.07891 D30 -1.01434 0.00531 0.02690 0.00000 0.02664 -0.98770 D31 3.10099 -0.00410 -0.02112 0.00000 -0.02097 3.08002 D32 -1.07077 -0.00647 -0.03235 0.00000 -0.03199 -1.10275 D33 1.01486 -0.00527 -0.02667 0.00000 -0.02641 0.98846 D34 1.37532 -0.00221 -0.00510 0.00000 -0.00501 1.37031 D35 -2.81063 -0.00208 -0.00452 0.00000 -0.00450 -2.81513 D36 -0.71072 -0.00114 0.00075 0.00000 0.00083 -0.70989 D37 -0.89980 -0.00386 -0.02991 0.00000 -0.02952 -0.92932 D38 1.19743 -0.00373 -0.02933 0.00000 -0.02901 1.16842 D39 -2.98585 -0.00279 -0.02405 0.00000 -0.02368 -3.00953 D40 -2.85851 0.00389 0.02181 0.00000 0.02141 -2.83710 D41 -0.76128 0.00402 0.02239 0.00000 0.02193 -0.73936 D42 1.33862 0.00496 0.02767 0.00000 0.02726 1.36588 D43 2.83812 0.00206 0.00438 0.00000 0.00436 2.84248 D44 -1.34768 0.00221 0.00508 0.00000 0.00498 -1.34269 D45 0.73823 0.00113 -0.00087 0.00000 -0.00095 0.73727 D46 -1.16962 0.00369 0.02908 0.00000 0.02876 -1.14086 D47 0.92776 0.00385 0.02978 0.00000 0.02939 0.95715 D48 3.01367 0.00276 0.02382 0.00000 0.02345 3.03712 D49 0.78886 -0.00407 -0.02269 0.00000 -0.02222 0.76663 D50 2.88624 -0.00392 -0.02199 0.00000 -0.02160 2.86465 D51 -1.31104 -0.00500 -0.02794 0.00000 -0.02753 -1.33857 D52 1.25778 -0.00154 0.01058 0.00000 0.01044 1.26822 D53 -2.93768 -0.00083 0.01345 0.00000 0.01325 -2.92443 D54 -0.81828 -0.00020 0.01967 0.00000 0.01931 -0.79898 D55 -0.86651 -0.00480 -0.05079 0.00000 -0.05018 -0.91669 D56 1.22121 -0.00409 -0.04792 0.00000 -0.04737 1.17384 D57 -2.94257 -0.00346 -0.04171 0.00000 -0.04132 -2.98389 D58 -2.84126 0.00331 0.02378 0.00000 0.02359 -2.81768 D59 -0.75354 0.00403 0.02665 0.00000 0.02640 -0.72715 D60 1.36586 0.00465 0.03287 0.00000 0.03245 1.39831 D61 1.04823 -0.00071 0.00047 0.00000 0.00047 1.04870 D62 -3.13848 -0.00003 -0.00008 0.00000 -0.00008 -3.13856 D63 -1.04200 0.00067 -0.00062 0.00000 -0.00061 -1.04262 D64 -3.11829 0.00512 0.03255 0.00000 0.03149 -3.08680 D65 -1.02182 0.00580 0.03200 0.00000 0.03094 -0.99088 D66 1.07466 0.00650 0.03146 0.00000 0.03040 1.10507 D67 -1.06966 -0.00647 -0.03147 0.00000 -0.03042 -1.10007 D68 1.02681 -0.00578 -0.03202 0.00000 -0.03096 0.99585 D69 3.12330 -0.00509 -0.03256 0.00000 -0.03150 3.09179 D70 2.98691 0.00080 -0.01367 0.00000 -0.01347 2.97344 D71 -1.20916 0.00154 -0.01074 0.00000 -0.01061 -1.21977 D72 0.86819 0.00013 -0.02017 0.00000 -0.01980 0.84838 D73 0.80379 -0.00410 -0.02691 0.00000 -0.02666 0.77713 D74 2.89091 -0.00336 -0.02398 0.00000 -0.02380 2.86711 D75 -1.31494 -0.00477 -0.03341 0.00000 -0.03299 -1.34792 D76 -1.17194 0.00405 0.04766 0.00000 0.04711 -1.12483 D77 0.91518 0.00479 0.05059 0.00000 0.04997 0.96515 D78 2.99252 0.00338 0.04116 0.00000 0.04079 3.03331 Item Value Threshold Converged? Maximum Force 0.053702 0.000450 NO RMS Force 0.008516 0.000300 NO Maximum Displacement 0.697774 0.001800 NO RMS Displacement 0.128854 0.001200 NO Predicted change in Energy=-1.104756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.073367 0.376631 -0.000556 2 6 0 -1.924407 0.490956 -0.000912 3 8 0 -3.092734 0.478864 -0.001262 4 6 0 -0.378923 -1.569842 -0.000564 5 8 0 -0.756227 -2.671860 -0.000572 6 6 0 0.120710 0.393726 -2.024218 7 8 0 0.141498 0.391342 -3.187183 8 6 0 0.121039 0.394369 2.023269 9 8 0 0.141823 0.392537 3.186190 10 15 0 -0.384202 2.955024 0.000602 11 15 0 2.657295 -0.135897 -0.000856 12 6 0 3.524622 0.528871 1.540126 13 1 0 3.234124 -0.106717 2.382434 14 1 0 4.619747 0.512768 1.444569 15 1 0 3.195063 1.550714 1.735211 16 6 0 3.126936 -1.956884 0.003132 17 1 0 2.719802 -2.436443 -0.887111 18 1 0 4.218543 -2.079659 0.005898 19 1 0 2.715560 -2.433520 0.892944 20 6 0 3.525279 0.519426 -1.545020 21 1 0 4.620279 0.456773 -1.467775 22 1 0 3.194874 -0.090096 -2.391615 23 1 0 3.236361 1.557507 -1.719275 24 6 0 1.005946 4.229375 0.004547 25 1 0 1.619052 4.096089 0.899559 26 1 0 1.621794 4.098155 -0.888943 27 1 0 0.608413 5.255447 0.005063 28 6 0 -1.389454 3.403835 1.530064 29 1 0 -0.712879 3.439956 2.388493 30 1 0 -1.883435 4.378844 1.422000 31 1 0 -2.148450 2.639253 1.697095 32 6 0 -1.383629 3.405929 -1.531666 33 1 0 -1.855604 4.393009 -1.435096 34 1 0 -0.708903 3.415492 -2.392118 35 1 0 -2.159951 2.656023 -1.686453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.001042 0.000000 3 O 3.167750 1.168389 0.000000 4 C 1.998330 2.575929 3.400289 0.000000 5 O 3.159354 3.371653 3.922540 1.164818 0.000000 6 C 2.024288 2.878493 3.798133 2.863635 3.776503 7 O 3.187389 3.798711 4.540705 3.777780 4.510389 8 C 2.024464 2.879320 3.799237 2.864261 3.777206 9 O 3.187521 3.799554 4.541989 3.778560 4.511371 10 P 2.618679 2.905833 3.669811 4.524869 5.639168 11 P 2.634268 4.624385 5.782798 3.357799 4.252438 12 C 3.782597 5.662875 6.794687 4.692119 5.562741 13 H 3.987813 5.713842 6.786313 4.568755 5.308632 14 H 4.772473 6.701928 7.846906 5.604674 6.413375 15 H 3.759834 5.508737 6.610643 5.052145 6.037861 16 C 3.843122 5.613199 6.679609 3.527161 3.948438 17 H 3.962699 5.560907 6.562721 3.337522 3.595017 18 H 4.818287 6.659125 7.746022 4.625651 5.009898 19 H 3.959353 5.557052 6.558800 3.334685 3.592837 20 C 3.784370 5.664287 6.795802 4.689688 5.558859 21 H 4.778448 6.707143 7.851223 5.590339 6.391232 22 H 3.959647 5.679799 6.750668 4.547395 5.290916 23 H 3.788536 5.542908 6.646238 5.079819 6.064837 24 C 3.964010 4.750029 5.555677 5.962282 7.122663 25 H 4.127193 5.134583 6.008055 6.074941 7.228922 26 H 4.127542 5.135760 6.009494 6.076041 7.230303 27 H 4.908070 5.395886 6.042704 6.896335 8.043908 28 C 3.694132 3.333906 3.715048 5.301081 6.297451 29 H 3.963546 3.984176 4.488063 5.560323 6.562301 30 H 4.676585 4.140294 4.324110 6.298739 7.280572 31 H 3.596936 2.747472 2.905748 4.871320 5.747023 32 C 3.693749 3.336573 3.718990 5.302076 6.299000 33 H 4.680825 4.157840 4.348206 6.308253 7.292383 34 H 3.945401 3.968403 4.474664 5.539131 6.540457 35 H 3.609098 2.753915 2.906884 4.885921 5.761855 6 7 8 9 10 6 C 0.000000 7 O 1.163153 0.000000 8 C 4.047487 5.210492 0.000000 9 O 5.210451 6.373373 1.163108 0.000000 10 P 3.303798 4.124414 3.302030 4.122015 0.000000 11 P 3.287668 4.093885 3.287987 4.094399 4.336415 12 C 4.930460 5.814799 3.440333 3.764497 4.851315 13 H 5.418706 6.390073 3.173544 3.233821 5.304683 14 H 5.682253 6.443802 4.537321 4.806194 5.752318 15 H 4.992352 5.907484 3.296928 3.573372 4.218068 16 C 4.321217 4.960354 4.317958 4.956061 6.037792 17 H 4.007262 4.464790 4.820516 5.589354 6.284170 18 H 5.199158 5.737936 5.194241 5.731113 6.821534 19 H 4.820416 5.590445 4.000767 4.457544 6.280223 20 C 3.440425 3.763386 4.933272 5.817922 4.858510 21 H 4.534283 4.797928 5.695124 6.459109 5.782925 22 H 3.133616 3.191836 5.401330 6.376987 5.273068 23 H 3.339860 3.618407 5.006472 5.915818 4.244939 24 C 4.428514 5.066054 4.423298 5.058743 1.885868 25 H 4.949848 5.710496 4.148433 4.596432 2.474506 26 H 4.155105 4.605827 4.944823 5.703387 2.474280 27 H 5.290762 5.836776 5.285902 5.829679 2.505444 28 C 4.896353 5.802701 3.403193 3.762377 1.884467 29 H 5.426454 6.411877 3.178743 3.263985 2.458701 30 H 5.636859 6.422234 4.500609 4.806733 2.509051 31 H 4.903024 5.844068 3.208812 3.537017 2.467867 32 C 3.402795 3.762244 4.896027 5.802215 1.884149 33 H 4.499682 4.803286 5.644158 6.430379 2.508795 34 H 3.155103 3.240492 5.414021 6.401524 2.458164 35 H 3.230091 3.560567 4.907141 5.845014 2.467558 11 12 13 14 15 11 P 0.000000 12 C 1.889127 0.000000 13 H 2.452276 1.094461 0.000000 14 H 2.522150 1.099404 1.784182 0.000000 15 H 2.479472 1.091252 1.779748 1.786485 0.000000 16 C 1.880577 2.949488 3.015905 3.225741 3.912541 17 H 2.466144 3.915648 4.047478 4.212407 4.795818 18 H 2.493141 3.104805 3.241837 2.991892 4.149415 19 H 2.466038 3.138341 2.810961 3.551173 4.100422 20 C 1.888726 3.085160 3.987696 3.183637 3.454347 21 H 2.521194 3.202051 4.130746 2.912883 3.672475 22 H 2.450882 3.993801 4.774240 4.136426 4.441053 23 H 2.481109 3.429997 4.426474 3.607651 3.454740 24 C 4.667182 4.732385 5.424097 5.380186 3.868160 25 H 4.449540 4.094700 4.740354 4.705465 3.108225 26 H 4.448389 4.718148 5.566190 5.223792 3.981309 27 H 5.767542 5.762049 6.426434 6.376204 4.838307 28 C 5.590134 5.693300 5.867537 6.669039 4.949136 29 H 5.463862 5.210619 5.306388 6.155999 4.389536 30 H 6.559393 6.639528 6.872562 7.565609 5.821303 31 H 5.803420 6.054924 6.081295 7.098887 5.453394 32 C 5.587216 6.465625 6.998751 7.298554 5.922731 33 H 6.552426 7.261566 7.792715 8.079537 6.605961 34 H 5.446264 6.458936 7.123887 7.179171 5.979398 35 H 5.817380 6.873861 7.299632 7.769244 6.450246 16 17 18 19 20 16 C 0.000000 17 H 1.090077 0.000000 18 H 1.098493 1.780726 0.000000 19 H 1.090036 1.780063 1.780738 0.000000 20 C 2.947467 3.133496 3.105029 3.913976 0.000000 21 H 3.196776 3.509941 2.960843 4.189838 1.099508 22 H 3.037158 2.827468 3.279380 4.063215 1.094261 23 H 3.915304 4.112295 4.143656 4.798252 1.091536 24 C 6.539756 6.940136 7.079880 6.935864 4.744673 25 H 6.302045 6.861328 6.759871 6.621040 4.733095 26 H 6.302757 6.626205 6.760861 6.858151 4.106214 27 H 7.639416 8.026151 8.175379 8.021759 5.774145 28 C 7.174023 7.539069 7.990083 7.164620 6.475381 29 H 7.039886 7.552810 7.775721 6.963374 6.477962 30 H 8.201125 8.542243 8.997319 8.236441 7.276847 31 H 7.198867 7.492709 8.103511 7.073774 6.869947 32 C 7.173602 7.168466 7.990001 7.535334 5.694687 33 H 8.198496 8.238691 8.992617 8.539134 6.631035 34 H 7.022343 6.947388 7.760599 7.531901 5.199334 35 H 7.216979 7.098179 8.122557 7.505155 6.075104 21 22 23 24 25 21 H 0.000000 22 H 1.784467 0.000000 23 H 1.786084 1.779988 0.000000 24 C 5.428045 5.402854 3.883967 0.000000 25 H 5.277903 5.553304 3.989784 1.093028 0.000000 26 H 4.752433 4.719539 3.122686 1.093075 1.788505 27 H 6.425853 6.403801 4.853268 1.100388 1.779220 28 C 7.334106 6.971598 5.946873 2.957475 3.150851 29 H 7.225839 7.112048 6.001155 3.043146 2.843473 30 H 8.125992 7.765585 6.636254 3.221806 3.552508 31 H 7.784299 7.260717 6.468226 3.917068 4.117343 32 C 6.689433 5.824466 4.979576 2.957716 3.924700 33 H 7.578395 6.820593 5.835147 3.207462 4.196666 34 H 6.165112 5.246773 4.412475 3.057306 4.088731 35 H 7.131342 6.059090 5.507086 3.918906 4.800220 26 27 28 29 30 26 H 0.000000 27 H 1.779189 0.000000 28 C 3.924448 3.121789 0.000000 29 H 4.077439 3.274532 1.093599 0.000000 30 H 4.207835 2.997574 1.098334 1.784887 0.000000 31 H 4.799034 4.160257 1.090211 1.783262 1.781035 32 C 3.150372 3.122577 3.061736 3.977274 3.149684 33 H 3.532353 2.981482 3.160369 4.102921 2.857266 34 H 2.856171 3.296549 3.980803 4.780675 4.105492 35 H 4.125211 4.157171 3.390999 4.394742 3.564695 31 32 33 34 35 31 H 0.000000 32 C 3.405531 0.000000 33 H 3.601671 1.098368 0.000000 34 H 4.404146 1.093492 1.785036 0.000000 35 H 3.383609 1.090410 1.781271 1.783338 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 0.021810 0.498670 -0.000508 2 6 0 -1.507361 1.789330 -0.001244 3 8 0 -2.347356 2.601452 -0.001652 4 6 0 1.031803 2.222975 -0.003727 5 8 0 1.515594 3.282571 -0.005624 6 6 0 0.045603 0.456805 2.023207 7 8 0 0.063010 0.446024 3.186179 8 6 0 0.043056 0.449910 -2.024273 9 8 0 0.058733 0.435167 -3.187183 10 15 0 -2.083330 -1.058847 0.001939 11 15 0 2.250387 -0.905898 0.000653 12 6 0 2.422157 -1.987314 -1.538773 13 1 0 2.647772 -1.327365 -2.382224 14 1 0 3.228443 -2.728484 -1.442547 15 1 0 1.480136 -2.502957 -1.732523 16 6 0 3.843497 0.093366 -0.005788 17 1 0 3.878142 0.722878 0.883471 18 1 0 4.720520 -0.568082 -0.008049 19 1 0 3.872022 0.720945 -0.896580 20 6 0 2.430915 -1.976181 1.546355 21 1 0 3.269018 -2.683730 1.469709 22 1 0 2.610609 -1.305131 2.391819 23 1 0 1.507451 -2.530993 1.721995 24 6 0 -1.950205 -2.940010 0.000799 25 1 0 -1.413906 -3.266176 -0.894024 26 1 0 -1.412300 -3.266821 0.894480 27 1 0 -2.944377 -3.411685 0.001582 28 6 0 -3.122721 -0.695856 -1.527479 29 1 0 -2.656801 -1.188611 -2.385424 30 1 0 -4.151749 -1.063970 -1.418255 31 1 0 -3.148189 0.380928 -1.696145 32 6 0 -3.118159 -0.696690 1.534254 33 1 0 -4.139626 -1.089014 1.438876 34 1 0 -2.634324 -1.166256 2.395146 35 1 0 -3.166112 0.381844 1.687416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785602 0.2790200 0.2551773 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1251.9284336464 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= 7503 NPrTT= 49294 LenC2= 7121 LenP2D= 28459. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216212805. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.338531809 A.U. after 18 cycles Convg = 0.2903D-09 -V/T = 2.0795 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7121 LenP2D= 28459. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.034435858 -0.015189742 -0.000021805 2 6 0.052701669 -0.000926853 0.000021661 3 8 -0.047300117 -0.000520351 -0.000024336 4 6 0.031309579 0.047491480 -0.000008908 5 8 -0.019322319 -0.048461347 0.000005210 6 6 0.000957985 -0.000425211 0.047124667 7 8 0.001222507 0.000223103 -0.050610133 8 6 0.000972990 -0.000484110 -0.047144304 9 8 0.001212242 0.000250364 0.050640994 10 15 0.018591924 -0.010678073 0.000059250 11 15 -0.016707939 0.007078193 -0.000008384 12 6 0.010580522 -0.001463223 -0.005185136 13 1 -0.000724164 0.000741533 0.000600658 14 1 -0.001045890 -0.000311010 0.000536403 15 1 -0.000653235 0.000991833 -0.000043748 16 6 0.008472383 0.002689273 0.000016730 17 1 -0.002203855 -0.001479048 -0.001270097 18 1 -0.000432069 -0.000317003 -0.000004878 19 1 -0.002233393 -0.001490982 0.001269902 20 6 0.010582501 -0.001496171 0.005159258 21 1 -0.001094473 -0.000207127 -0.000490284 22 1 -0.000681771 0.000742619 -0.000630295 23 1 -0.000764923 0.000933958 0.000073871 24 6 -0.005801874 0.010557732 -0.000083475 25 1 0.001260295 -0.001391551 0.000140957 26 1 0.001255648 -0.001369492 -0.000116942 27 1 0.001154903 -0.000578870 0.000008708 28 6 -0.003480841 0.009466090 -0.005519395 29 1 -0.000047334 -0.001075223 0.000710565 30 1 0.000731978 -0.000215589 0.000622625 31 1 -0.000629030 -0.000615659 0.001000958 32 6 -0.003472057 0.009477374 0.005498066 33 1 0.000680022 -0.000272516 -0.000592900 34 1 -0.000067842 -0.001068735 -0.000716672 35 1 -0.000588167 -0.000605666 -0.001018788 ------------------------------------------------------------------- Cartesian Forces: Max 0.052701669 RMS 0.014981783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052107387 RMS 0.008706807 Search for a local minimum. Step number 6 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.00230 0.00230 0.00238 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.03096 0.03553 Eigenvalues --- 0.03749 0.04131 0.05386 0.05392 0.05495 Eigenvalues --- 0.05495 0.05535 0.05577 0.05680 0.05725 Eigenvalues --- 0.05819 0.05822 0.05875 0.05877 0.06165 Eigenvalues --- 0.06408 0.09116 0.09927 0.10545 0.11829 Eigenvalues --- 0.12588 0.13230 0.13369 0.14658 0.15048 Eigenvalues --- 0.15258 0.15437 0.15464 0.15471 0.15504 Eigenvalues --- 0.15688 0.15958 0.15989 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 0.16024 0.16136 0.17045 Eigenvalues --- 0.18452 0.21235 0.21296 0.21296 0.21296 Eigenvalues --- 0.21298 0.21309 0.24685 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25115 0.26056 0.36688 0.37226 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 0.37240 0.37724 Eigenvalues --- 0.61925 0.61931 0.61996 0.965151000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.98524482D-02. Quartic linear search produced a step of -0.18635. Iteration 1 RMS(Cart)= 0.18970417 RMS(Int)= 0.00643303 Iteration 2 RMS(Cart)= 0.04011998 RMS(Int)= 0.00038954 Iteration 3 RMS(Cart)= 0.00036674 RMS(Int)= 0.00036102 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00036102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78142 -0.00548 0.00881 -0.03997 -0.03116 3.75026 R2 3.77630 -0.00177 0.00947 -0.02262 -0.01316 3.76314 R3 3.82535 0.00353 0.00460 -0.00217 0.00242 3.82777 R4 3.82568 0.00355 0.00458 -0.00204 0.00254 3.82822 R5 4.94859 0.00978 -0.02046 0.06753 0.04707 4.99566 R6 4.97805 0.00179 -0.03260 0.05063 0.01803 4.99607 R7 2.20794 0.04730 0.01586 0.03196 0.04782 2.25576 R8 2.20119 0.05211 0.01649 0.03767 0.05416 2.25534 R9 2.19804 0.05062 0.01696 0.03688 0.05384 2.25188 R10 2.19796 0.05065 0.01696 0.03690 0.05386 2.25182 R11 3.56377 0.00331 -0.00297 0.01684 0.01387 3.57765 R12 3.56113 0.00104 -0.00199 0.00583 0.00384 3.56497 R13 3.56053 0.00105 -0.00195 0.00579 0.00384 3.56437 R14 3.56993 0.00039 -0.00083 0.00150 0.00066 3.57060 R15 3.55378 0.00148 -0.00138 0.00751 0.00613 3.55990 R16 3.56918 0.00032 -0.00066 0.00097 0.00031 3.56949 R17 2.06823 0.00022 -0.00287 0.00456 0.00169 2.06992 R18 2.07757 -0.00108 -0.00338 0.00344 0.00006 2.07763 R19 2.06217 0.00112 -0.00622 0.01400 0.00778 2.06995 R20 2.05995 0.00251 -0.00215 0.00967 0.00752 2.06747 R21 2.07585 -0.00039 -0.00322 0.00499 0.00176 2.07761 R22 2.05987 0.00253 -0.00215 0.00971 0.00756 2.06743 R23 2.07777 -0.00111 -0.00340 0.00339 -0.00002 2.07775 R24 2.06785 0.00028 -0.00285 0.00464 0.00178 2.06964 R25 2.06270 0.00108 -0.00645 0.01442 0.00797 2.07067 R26 2.06552 0.00099 -0.00740 0.01621 0.00880 2.07433 R27 2.06561 0.00097 -0.00752 0.01636 0.00884 2.07445 R28 2.07943 -0.00096 -0.00359 0.00331 -0.00028 2.07915 R29 2.06660 0.00049 -0.00272 0.00547 0.00275 2.06935 R30 2.07555 -0.00058 -0.00324 0.00455 0.00130 2.07685 R31 2.06020 0.00102 -0.00221 0.00655 0.00435 2.06455 R32 2.07561 -0.00059 -0.00324 0.00455 0.00130 2.07692 R33 2.06640 0.00051 -0.00271 0.00548 0.00277 2.06917 R34 2.06058 0.00098 -0.00223 0.00650 0.00426 2.06484 A1 1.39965 0.02383 -0.00285 0.11986 0.11698 1.51663 A2 1.59349 0.00188 -0.00246 0.00884 0.00638 1.59986 A3 1.59399 0.00191 -0.00251 0.00897 0.00643 1.60041 A4 1.33800 0.02814 0.00329 0.12684 0.13012 1.46812 A5 1.58431 -0.00030 -0.00176 -0.00194 -0.00440 1.57992 A6 1.58467 -0.00032 -0.00179 -0.00202 -0.00452 1.58015 A7 1.60330 -0.01539 -0.02239 -0.00729 -0.02966 1.57363 A8 1.56701 -0.00014 0.00076 -0.00031 -0.00045 1.56656 A9 1.54938 -0.00199 0.00235 -0.01012 -0.00730 1.54208 A10 1.56584 -0.00010 0.00075 0.00014 -0.00003 1.56581 A11 1.54952 -0.00203 0.00240 -0.01073 -0.00783 1.54169 A12 1.94224 -0.03658 0.02194 -0.23941 -0.21743 1.72481 A13 2.13713 0.00005 -0.00377 -0.01419 -0.01779 2.11934 A14 1.90505 0.00415 -0.00464 0.05227 0.04841 1.95346 A15 1.90494 0.00412 -0.00459 0.05215 0.04834 1.95328 A16 1.80348 -0.00199 0.00445 -0.01817 -0.01447 1.78901 A17 1.80390 -0.00199 0.00444 -0.01842 -0.01472 1.78918 A18 1.89662 -0.00586 0.00582 -0.07088 -0.06616 1.83046 A19 1.96252 0.00489 -0.00320 0.04479 0.04208 2.00460 A20 2.01901 -0.00248 -0.01155 -0.00222 -0.01375 2.00526 A21 1.96423 0.00477 -0.00318 0.04419 0.04150 2.00574 A22 1.79708 -0.00041 0.00706 -0.01469 -0.00799 1.78909 A23 1.91114 -0.00778 0.00538 -0.07208 -0.06715 1.84399 A24 1.79562 -0.00031 0.00704 -0.01405 -0.00738 1.78825 A25 1.87713 0.00050 0.00166 0.00156 0.00321 1.88033 A26 1.96197 0.00062 -0.00427 0.01346 0.00917 1.97114 A27 1.91419 -0.00084 0.00367 -0.01568 -0.01200 1.90219 A28 1.89946 -0.00017 0.00078 -0.00021 0.00052 1.89998 A29 1.90292 -0.00036 -0.00118 -0.00167 -0.00283 1.90009 A30 1.90718 0.00022 -0.00062 0.00228 0.00167 1.90885 A31 1.90815 -0.00024 -0.00037 -0.00707 -0.00751 1.90064 A32 1.93521 0.00096 -0.00115 0.01744 0.01630 1.95150 A33 1.90805 -0.00023 -0.00037 -0.00706 -0.00749 1.90056 A34 1.90079 0.00020 0.00085 0.00368 0.00453 1.90532 A35 1.91065 -0.00091 0.00020 -0.01102 -0.01095 1.89970 A36 1.90086 0.00020 0.00085 0.00378 0.00463 1.90549 A37 1.96110 0.00064 -0.00428 0.01383 0.00952 1.97062 A38 1.87601 0.00055 0.00177 0.00167 0.00341 1.87943 A39 1.91649 -0.00099 0.00373 -0.01694 -0.01319 1.90330 A40 1.90003 -0.00017 0.00072 0.00001 0.00067 1.90070 A41 1.90605 0.00031 -0.00068 0.00273 0.00206 1.90812 A42 1.90319 -0.00035 -0.00122 -0.00154 -0.00274 1.90045 A43 1.91006 -0.00091 0.00241 -0.01384 -0.01150 1.89856 A44 1.90973 -0.00087 0.00235 -0.01359 -0.01132 1.89841 A45 1.94314 0.00196 -0.00420 0.02590 0.02173 1.96486 A46 1.91628 -0.00048 -0.00077 -0.00532 -0.00627 1.91001 A47 1.89227 0.00015 0.00007 0.00345 0.00354 1.89581 A48 1.89216 0.00015 0.00008 0.00347 0.00357 1.89573 A49 1.89118 -0.00010 0.00190 -0.00248 -0.00060 1.89058 A50 1.95140 0.00045 -0.00309 0.01173 0.00862 1.96003 A51 1.90572 0.00089 -0.00020 -0.00300 -0.00321 1.90251 A52 1.90304 -0.00013 0.00047 -0.00083 -0.00038 1.90266 A53 1.91093 -0.00093 0.00007 -0.00712 -0.00706 1.90387 A54 1.90131 -0.00022 0.00088 0.00134 0.00222 1.90353 A55 1.95142 0.00044 -0.00309 0.01179 0.00869 1.96011 A56 1.89096 -0.00008 0.00191 -0.00249 -0.00060 1.89036 A57 1.90552 0.00090 -0.00018 -0.00305 -0.00324 1.90228 A58 1.90336 -0.00012 0.00045 -0.00065 -0.00022 1.90314 A59 1.90138 -0.00023 0.00087 0.00129 0.00216 1.90354 A60 1.91093 -0.00095 0.00008 -0.00727 -0.00721 1.90372 A61 3.20911 0.00007 -0.00730 -0.00412 -0.01142 3.19768 A62 3.24315 0.00569 -0.01097 0.00463 -0.00634 3.23681 A63 3.15094 -0.00058 -0.00103 -0.00152 -0.00255 3.14839 A64 3.15076 -0.00059 -0.00101 -0.00155 -0.00257 3.14819 A65 3.14130 0.00001 0.00000 0.00022 0.00022 3.14152 A66 3.14107 0.00003 -0.00001 0.00024 0.00022 3.14129 A67 3.16146 -0.00027 -0.00279 -0.00201 -0.00454 3.15692 A68 3.14149 -0.00002 0.00001 -0.00004 -0.00003 3.14146 A69 3.14161 -0.00001 0.00000 -0.00004 -0.00004 3.14157 A70 3.15083 -0.00064 -0.00107 -0.00293 -0.00400 3.14682 A71 3.13220 0.00063 0.00109 0.00285 0.00394 3.13614 D1 3.13968 0.00001 -0.00004 0.00033 0.00030 3.13998 D2 1.03363 -0.00112 0.00084 -0.01221 -0.01066 1.02296 D3 -1.03696 0.00112 -0.00090 0.01242 0.01084 -1.02612 D4 -1.54849 0.00171 -0.00275 0.00828 0.00574 -1.54275 D5 2.62864 0.00058 -0.00187 -0.00426 -0.00523 2.62341 D6 0.55806 0.00282 -0.00361 0.02037 0.01628 0.57434 D7 1.54388 -0.00167 0.00273 -0.00748 -0.00498 1.53890 D8 -0.56218 -0.00280 0.00361 -0.02001 -0.01595 -0.57812 D9 -2.63276 -0.00056 0.00187 0.00461 0.00556 -2.62720 D10 -0.00215 0.00001 -0.00002 0.00049 0.00048 -0.00167 D11 -2.10820 -0.00112 0.00086 -0.01205 -0.01048 -2.11869 D12 2.10440 0.00112 -0.00088 0.01258 0.01102 2.11542 D13 -2.06021 -0.00140 0.00115 -0.01304 -0.01133 -2.07154 D14 -0.00242 -0.00001 0.00005 0.00008 0.00013 -0.00229 D15 2.05476 0.00142 -0.00107 0.01361 0.01196 2.06672 D16 2.63935 -0.00136 0.00263 -0.01092 -0.00755 2.63180 D17 -1.58604 0.00004 0.00153 0.00220 0.00391 -1.58213 D18 0.47113 0.00147 0.00041 0.01572 0.01574 0.48688 D19 -0.47623 -0.00147 -0.00037 -0.01526 -0.01525 -0.49147 D20 1.58157 -0.00007 -0.00147 -0.00213 -0.00379 1.57778 D21 -2.64444 0.00136 -0.00259 0.01139 0.00804 -2.63640 D22 1.08096 -0.00139 0.00113 -0.01293 -0.01121 1.06975 D23 3.13875 0.00000 0.00003 0.00020 0.00025 3.13901 D24 -1.08725 0.00143 -0.00109 0.01372 0.01208 -1.07517 D25 -1.04954 0.00083 -0.00101 0.01157 0.01051 -1.03903 D26 1.05087 -0.00085 0.00104 -0.01183 -0.01073 1.04015 D27 -3.14110 0.00000 0.00000 -0.00004 -0.00003 -3.14113 D28 1.10386 0.00475 -0.00598 0.05694 0.05123 1.15509 D29 -3.07891 0.00307 -0.00392 0.03354 0.02999 -3.04892 D30 -0.98770 0.00392 -0.00496 0.04533 0.04069 -0.94701 D31 3.08002 -0.00306 0.00391 -0.03342 -0.02989 3.05013 D32 -1.10275 -0.00474 0.00596 -0.05681 -0.05112 -1.15387 D33 0.98846 -0.00389 0.00492 -0.04503 -0.04043 0.94803 D34 1.37031 -0.00142 0.00093 -0.03143 -0.03004 1.34028 D35 -2.81513 -0.00137 0.00084 -0.02685 -0.02555 -2.84068 D36 -0.70989 -0.00076 -0.00015 -0.01967 -0.01937 -0.72926 D37 -0.92932 -0.00274 0.00550 -0.03448 -0.02870 -0.95803 D38 1.16842 -0.00269 0.00541 -0.02990 -0.02421 1.14421 D39 -3.00953 -0.00208 0.00441 -0.02272 -0.01804 -3.02757 D40 -2.83710 0.00253 -0.00399 0.02032 0.01560 -2.82150 D41 -0.73936 0.00258 -0.00409 0.02490 0.02009 -0.71927 D42 1.36588 0.00319 -0.00508 0.03208 0.02626 1.39214 D43 2.84248 0.00135 -0.00081 0.02591 0.02464 2.86711 D44 -1.34269 0.00142 -0.00093 0.03074 0.02936 -1.31333 D45 0.73727 0.00074 0.00018 0.01879 0.01851 0.75579 D46 -1.14086 0.00265 -0.00536 0.02874 0.02310 -1.11776 D47 0.95715 0.00272 -0.00548 0.03358 0.02782 0.98498 D48 3.03712 0.00205 -0.00437 0.02162 0.01697 3.05409 D49 0.76663 -0.00262 0.00414 -0.02592 -0.02105 0.74559 D50 2.86465 -0.00255 0.00402 -0.02108 -0.01632 2.84833 D51 -1.33857 -0.00322 0.00513 -0.03304 -0.02717 -1.36574 D52 1.26822 -0.00215 -0.00195 -0.02338 -0.02495 1.24327 D53 -2.92443 -0.00166 -0.00247 -0.01453 -0.01659 -2.94103 D54 -0.79898 -0.00155 -0.00360 -0.01361 -0.01681 -0.81579 D55 -0.91669 -0.00164 0.00935 -0.03652 -0.02702 -0.94372 D56 1.17384 -0.00115 0.00883 -0.02767 -0.01866 1.15517 D57 -2.98389 -0.00103 0.00770 -0.02675 -0.01888 -3.00277 D58 -2.81768 0.00174 -0.00440 0.01218 0.00721 -2.81047 D59 -0.72715 0.00222 -0.00492 0.02103 0.01557 -0.71158 D60 1.39831 0.00234 -0.00605 0.02196 0.01535 1.41366 D61 1.04870 -0.00072 -0.00009 -0.01100 -0.01105 1.03765 D62 -3.13856 -0.00003 0.00001 -0.00007 -0.00005 -3.13862 D63 -1.04262 0.00068 0.00011 0.01100 0.01108 -1.03154 D64 -3.08680 0.00366 -0.00587 0.03331 0.02782 -3.05898 D65 -0.99088 0.00436 -0.00577 0.04424 0.03881 -0.95207 D66 1.10507 0.00506 -0.00567 0.05531 0.04995 1.15501 D67 -1.10007 -0.00502 0.00567 -0.05501 -0.04964 -1.14972 D68 0.99585 -0.00433 0.00577 -0.04408 -0.03865 0.95720 D69 3.09179 -0.00363 0.00587 -0.03301 -0.02751 3.06428 D70 2.97344 0.00163 0.00251 0.01291 0.01501 2.98844 D71 -1.21977 0.00215 0.00198 0.02228 0.02388 -1.19588 D72 0.84838 0.00150 0.00369 0.01202 0.01531 0.86370 D73 0.77713 -0.00232 0.00497 -0.02295 -0.01745 0.75968 D74 2.86711 -0.00179 0.00443 -0.01358 -0.00857 2.85854 D75 -1.34792 -0.00245 0.00615 -0.02384 -0.01714 -1.36507 D76 -1.12483 0.00111 -0.00878 0.02609 0.01714 -1.10769 D77 0.96515 0.00163 -0.00931 0.03547 0.02602 0.99117 D78 3.03331 0.00098 -0.00760 0.02521 0.01745 3.05076 Item Value Threshold Converged? Maximum Force 0.052107 0.000450 NO RMS Force 0.008707 0.000300 NO Maximum Displacement 0.748246 0.001800 NO RMS Displacement 0.224982 0.001200 NO Predicted change in Energy=-1.835590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.125412 0.203089 -0.000627 2 6 0 -2.108659 0.275009 -0.000785 3 8 0 -3.302119 0.251322 -0.001030 4 6 0 -0.305223 -1.780144 -0.000760 5 8 0 -0.525506 -2.953115 -0.000820 6 6 0 -0.065864 0.216373 -2.025278 7 8 0 -0.035212 0.215772 -3.216528 8 6 0 -0.065057 0.216504 2.024236 9 8 0 -0.034166 0.216203 3.215444 10 15 0 -0.300900 2.840848 0.000324 11 15 0 2.508263 -0.028162 -0.000618 12 6 0 3.371391 0.722201 1.503408 13 1 0 3.150557 0.085543 2.366947 14 1 0 4.461945 0.790471 1.381807 15 1 0 2.963007 1.721927 1.686732 16 6 0 3.148708 -1.799769 0.003183 17 1 0 2.774270 -2.313839 -0.887035 18 1 0 4.247501 -1.836940 0.006095 19 1 0 2.769458 -2.311666 0.892594 20 6 0 3.372422 0.714327 -1.507221 21 1 0 4.466809 0.738587 -1.404134 22 1 0 3.111425 0.101029 -2.376256 23 1 0 3.000567 1.732577 -1.667114 24 6 0 1.245447 3.933112 0.003471 25 1 0 1.836573 3.706149 0.900117 26 1 0 1.838975 3.707692 -0.892058 27 1 0 1.004368 5.006614 0.004037 28 6 0 -1.257285 3.482651 1.494410 29 1 0 -0.601292 3.433972 2.369881 30 1 0 -1.596735 4.519067 1.358512 31 1 0 -2.125938 2.841835 1.662880 32 6 0 -1.252189 3.483623 -1.496198 33 1 0 -1.569242 4.528556 -1.371619 34 1 0 -0.602497 3.409716 -2.374472 35 1 0 -2.135064 2.858862 -1.651523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.984550 0.000000 3 O 3.177073 1.193695 0.000000 4 C 1.991368 2.734234 3.620531 0.000000 5 O 3.181462 3.595435 4.240047 1.193476 0.000000 6 C 2.025570 2.876634 3.817348 2.853428 3.788847 7 O 3.217190 3.826708 4.584035 3.794437 4.541256 8 C 2.025807 2.877576 3.818571 2.853926 3.789373 9 O 3.217393 3.827677 4.585461 3.795108 4.542064 10 P 2.643590 3.138714 3.963958 4.620994 5.798315 11 P 2.643809 4.626866 5.817100 3.314385 4.214156 12 C 3.841775 5.700309 6.857171 4.694864 5.563853 13 H 4.043662 5.770737 6.875451 4.585765 5.324772 14 H 4.827006 6.734248 7.904657 5.589762 6.387547 15 H 3.833065 5.537426 6.653047 5.078727 6.072362 16 C 3.838140 5.651958 6.769059 3.453989 3.850983 17 H 3.940661 5.597372 6.654890 3.248629 3.476000 18 H 4.825364 6.697847 7.833113 4.553084 4.901785 19 H 3.937273 5.593304 6.650679 3.245653 3.473678 20 C 3.842660 5.701281 6.858023 4.692215 5.559966 21 H 4.831675 6.739516 7.909638 5.575460 6.365624 22 H 4.016360 5.737805 6.840894 4.566758 5.310156 23 H 3.858531 5.568245 6.685343 5.103351 6.096347 24 C 3.973958 4.963040 5.851150 5.919957 7.110304 25 H 4.114871 5.305583 6.257320 5.958044 7.122984 26 H 4.115302 5.306741 6.258696 5.958888 7.124003 27 H 4.934600 5.663837 6.415501 6.911956 8.105419 28 C 3.777803 3.639975 4.105992 5.553285 6.647578 29 H 4.035391 4.227442 4.800516 5.735382 6.813285 30 H 4.758121 4.485732 4.792738 6.572343 7.669995 31 H 3.705717 3.058869 3.295870 5.238836 6.237846 32 C 3.777335 3.642116 4.109198 5.553406 6.647993 33 H 4.761715 4.501425 4.814157 6.578503 7.677492 34 H 4.018109 4.210618 4.785043 5.714677 6.791596 35 H 3.717161 3.066257 3.299305 5.252973 6.252566 6 7 8 9 10 6 C 0.000000 7 O 1.191644 0.000000 8 C 4.049514 5.240849 0.000000 9 O 5.240819 6.431973 1.191609 0.000000 10 P 3.323578 4.160499 3.322502 4.158955 0.000000 11 P 3.284080 4.107414 3.283576 4.106911 4.015298 12 C 4.951991 5.842877 3.512287 3.845117 4.498183 13 H 5.445560 6.429718 3.236475 3.298406 5.010506 14 H 5.695513 6.457506 4.608242 4.889481 5.366305 15 H 5.021930 5.941362 3.398438 3.686084 3.840449 16 C 4.302669 4.956439 4.298638 4.951106 5.782311 17 H 3.970382 4.440570 4.789563 5.578420 6.067527 18 H 5.191117 5.739386 5.185333 5.731317 6.524545 19 H 4.789991 5.580233 3.963172 4.432388 6.063963 20 C 3.512571 3.844770 4.953309 5.844360 4.504229 21 H 4.604743 4.881219 5.706496 6.470871 5.396578 22 H 3.198696 3.258918 5.428416 6.416784 4.979830 23 H 3.439500 3.730595 5.032155 5.945450 3.861127 24 C 4.432777 5.082038 4.428779 5.076376 1.893209 25 H 4.935154 5.712537 4.130068 4.586952 2.475311 26 H 4.135445 4.594480 4.931379 5.707077 2.475244 27 H 5.311301 5.865572 5.307544 5.860011 2.528691 28 C 4.947349 5.861647 3.517078 3.889429 1.886499 29 H 5.473304 6.471880 3.280110 3.375003 2.461063 30 H 5.683905 6.472071 4.615331 4.940087 2.517992 31 H 4.973878 5.922497 3.357108 3.698637 2.468776 32 C 3.515994 3.888370 4.947403 5.861671 1.886183 33 H 4.613278 4.935286 5.691063 6.480278 2.517793 34 H 3.256893 3.351441 5.462057 6.462870 2.460534 35 H 3.376985 3.720826 4.977770 5.923242 2.468416 11 12 13 14 15 11 P 0.000000 12 C 1.889478 0.000000 13 H 2.455775 1.095354 0.000000 14 H 2.529452 1.099434 1.785263 0.000000 15 H 2.473207 1.095371 1.782028 1.790923 0.000000 16 C 1.883819 2.942889 3.023538 3.214737 3.907834 17 H 2.465931 3.910027 4.060422 4.199123 4.790336 18 H 2.509317 3.091718 3.236178 2.973526 4.140049 19 H 2.465855 3.152739 2.839993 3.567505 4.115579 20 C 1.888892 3.010640 3.931129 3.088582 3.374051 21 H 2.528569 3.107090 4.047226 2.786428 3.575169 22 H 2.454415 3.937668 4.743390 4.052440 4.376895 23 H 2.473818 3.348221 4.359916 3.509859 3.354073 24 C 4.157693 4.132723 4.900944 4.703389 3.266913 25 H 3.899688 3.409336 4.121521 3.952946 2.413453 26 H 3.898617 4.123071 5.045922 4.534381 3.443380 27 H 5.254587 5.119288 5.865698 5.623962 4.178145 28 C 5.360995 5.389323 5.633004 6.322192 4.576899 29 H 5.222544 4.887401 5.028753 5.796616 4.012732 30 H 6.274993 6.254555 6.573421 7.114111 5.359382 31 H 5.699117 5.893972 5.994519 6.905599 5.210770 32 C 5.358208 6.164461 6.771632 6.941707 5.567988 33 H 6.266528 6.867603 7.482897 7.611166 6.145890 34 H 5.208744 6.168669 6.900478 6.827785 5.661698 35 H 5.711470 6.696264 7.195637 7.549825 6.198943 16 17 18 19 20 16 C 0.000000 17 H 1.094057 0.000000 18 H 1.099426 1.787603 0.000000 19 H 1.094039 1.779638 1.787696 0.000000 20 C 2.941436 3.148366 3.092710 3.908876 0.000000 21 H 3.187661 3.528369 2.944517 4.178517 1.099500 22 H 3.045677 2.857103 3.274444 4.077183 1.095206 23 H 3.910154 4.127132 4.134722 4.791808 1.095753 24 C 6.040557 6.492666 6.504294 6.489253 4.143283 25 H 5.730735 6.349288 6.110458 6.089699 4.135832 26 H 5.731403 6.093738 6.111515 6.346924 3.419081 27 H 7.136178 7.583904 7.573120 7.580389 5.129845 28 C 7.038500 7.451444 7.798449 7.081734 6.173135 29 H 6.859723 7.418845 7.541936 6.823246 6.182135 30 H 8.017720 8.416459 8.739735 8.120323 6.883385 31 H 7.219485 7.556129 8.078156 7.149603 6.693862 32 C 7.037774 7.084774 7.798196 7.447506 5.390375 33 H 8.012292 8.119070 8.732247 8.410685 6.243939 34 H 6.845693 6.809854 7.531068 7.401217 4.880289 35 H 7.235961 7.172367 8.095393 7.567115 5.912043 21 22 23 24 25 21 H 0.000000 22 H 1.785656 0.000000 23 H 1.790821 1.782449 0.000000 24 C 4.750107 4.881582 3.273172 0.000000 25 H 4.586299 5.035550 3.441009 1.097687 0.000000 26 H 3.997913 4.102437 2.418901 1.097754 1.792178 27 H 5.673402 5.845532 4.182926 1.100239 1.785143 28 C 6.978302 6.745595 5.584559 2.947793 3.158337 29 H 6.869784 6.886116 5.671460 3.042939 2.859628 30 H 7.660993 7.458842 6.168803 3.202729 3.557888 31 H 7.569316 7.159372 6.212919 3.912896 4.126783 32 C 6.344339 5.590847 4.602315 2.947750 3.915647 33 H 7.127330 6.520808 5.365442 3.188715 4.175729 34 H 5.811570 4.973995 4.036734 3.056706 4.093881 35 H 6.938407 5.971309 5.257705 3.914188 4.796109 26 27 28 29 30 26 H 0.000000 27 H 1.785149 0.000000 28 C 3.915700 3.107853 0.000000 29 H 4.082900 3.263213 1.095055 0.000000 30 H 4.186586 2.972884 1.099024 1.786395 0.000000 31 H 4.795618 4.151727 1.092513 1.781860 1.784882 32 C 3.157608 3.108416 2.990612 3.920803 3.056178 33 H 3.538325 2.957099 3.066816 4.016699 2.730286 34 H 2.871781 3.284722 3.924578 4.744415 4.019246 35 H 4.134040 4.148463 3.325132 4.342223 3.479424 31 32 33 34 35 31 H 0.000000 32 C 3.339925 0.000000 33 H 3.516123 1.099058 0.000000 34 H 4.352421 1.094955 1.786648 0.000000 35 H 3.314459 1.092666 1.785043 1.781812 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 0.007814 0.653075 -0.000340 2 6 0 -1.446234 2.003700 -0.001081 3 8 0 -2.273914 2.863847 -0.001438 4 6 0 1.282092 2.183356 -0.002104 5 8 0 1.955141 3.168946 -0.003222 6 6 0 0.041168 0.603598 2.024351 7 8 0 0.063639 0.583541 3.215614 8 6 0 0.040429 0.598928 -2.025160 9 8 0 0.062139 0.576134 -3.216354 10 15 0 -1.980388 -1.089228 0.001030 11 15 0 2.034660 -1.044458 0.000720 12 6 0 2.114641 -2.186806 -1.502200 13 1 0 2.408043 -1.581143 -2.366427 14 1 0 2.838042 -3.005656 -1.380006 15 1 0 1.119157 -2.605738 -1.684811 16 6 0 3.739747 -0.243568 -0.004386 17 1 0 3.838367 0.385642 0.885181 18 1 0 4.543454 -0.993760 -0.006797 19 1 0 3.832891 0.385745 -0.894448 20 6 0 2.121840 -2.178985 1.508421 21 1 0 2.878986 -2.969628 1.405888 22 1 0 2.370839 -1.559754 2.376768 23 1 0 1.139215 -2.636497 1.669062 24 6 0 -1.658165 -2.954813 -0.000368 25 1 0 -1.079801 -3.212850 -0.896933 26 1 0 -1.078652 -3.213865 0.895244 27 1 0 -2.587354 -3.543993 -0.000071 28 6 0 -3.111063 -0.868953 -1.492935 29 1 0 -2.612786 -1.298951 -2.368130 30 1 0 -4.083605 -1.362242 -1.356256 31 1 0 -3.272871 0.198137 -1.662411 32 6 0 -3.107245 -0.870283 1.497675 33 1 0 -4.070037 -1.385683 1.373896 34 1 0 -2.595070 -1.276243 2.376197 35 1 0 -3.290364 0.195817 1.652001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548635 0.2938080 0.2552251 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1244.8655052245 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= 7503 NPrTT= 49294 LenC2= 7125 LenP2D= 28412. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213107. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.356251083 A.U. after 18 cycles Convg = 0.3627D-09 -V/T = 2.0803 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7125 LenP2D= 28412. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000998248 -0.003839473 0.000015200 2 6 -0.001047246 -0.003975727 0.000011508 3 8 0.001885820 0.002026191 -0.000000963 4 6 -0.003975184 -0.001564086 -0.000006064 5 8 0.003286613 0.003757434 0.000002890 6 6 -0.002175414 -0.000361097 -0.007781558 7 8 0.000942342 0.000179949 0.005519264 8 6 -0.002187423 -0.000368503 0.007781978 9 8 0.000933781 0.000174741 -0.005524669 10 15 0.003480741 -0.004688747 0.000019283 11 15 -0.005416784 0.002200960 0.000044344 12 6 0.003839235 0.000784945 -0.001283059 13 1 -0.000374042 0.001448743 0.000741347 14 1 -0.001947991 -0.000790023 -0.000951116 15 1 0.001215408 -0.001121408 0.000642154 16 6 0.004158643 0.000211584 0.000005563 17 1 -0.000389172 -0.000741689 0.000464741 18 1 -0.001618368 0.000734199 -0.000002635 19 1 -0.000394948 -0.000748943 -0.000470241 20 6 0.003801663 0.000936274 0.001269708 21 1 -0.001986103 -0.000678584 0.000998616 22 1 -0.000260571 0.001460010 -0.000785856 23 1 0.001085887 -0.001301480 -0.000658841 24 6 0.000169364 0.003166476 -0.000055292 25 1 0.000049223 0.000452967 -0.002137623 26 1 0.000023392 0.000464884 0.002158652 27 1 -0.001054905 -0.002486355 -0.000000167 28 6 -0.000507252 0.004589479 -0.001344132 29 1 -0.001244540 -0.000737476 0.000915737 30 1 0.001483240 -0.001238759 -0.000631775 31 1 -0.000240300 -0.000260821 0.000616841 32 6 -0.000511191 0.004554745 0.001331023 33 1 0.001425842 -0.001283329 0.000658849 34 1 -0.001252348 -0.000687573 -0.000927814 35 1 -0.000199164 -0.000269508 -0.000635891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007781978 RMS 0.002209418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006227062 RMS 0.001562024 Search for a local minimum. Step number 7 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 9.65D-01 RLast= 3.92D-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 0.03007 0.03353 Eigenvalues --- 0.03605 0.03821 0.05351 0.05360 0.05413 Eigenvalues --- 0.05432 0.05432 0.05471 0.05811 0.05820 Eigenvalues --- 0.05844 0.05848 0.05902 0.05912 0.06442 Eigenvalues --- 0.07083 0.09350 0.10872 0.11927 0.12562 Eigenvalues --- 0.12627 0.13508 0.13928 0.14220 0.14533 Eigenvalues --- 0.14624 0.14805 0.15377 0.15471 0.15488 Eigenvalues --- 0.15539 0.15788 0.15991 0.15997 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 0.16003 0.16096 0.16140 0.16325 Eigenvalues --- 0.16860 0.21234 0.21296 0.21296 0.21298 Eigenvalues --- 0.21298 0.21313 0.24525 0.24979 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25008 Eigenvalues --- 0.25154 0.26529 0.36877 0.37209 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 0.37230 0.37231 0.37269 0.37710 Eigenvalues --- 0.61925 0.61931 0.62026 1.034791000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.42186058D-03. Quartic linear search produced a step of 0.13417. Iteration 1 RMS(Cart)= 0.06513610 RMS(Int)= 0.00167750 Iteration 2 RMS(Cart)= 0.00230119 RMS(Int)= 0.00020444 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00020444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75026 -0.00091 -0.00418 -0.00424 -0.00842 3.74184 R2 3.76314 -0.00212 -0.00177 -0.01359 -0.01535 3.74779 R3 3.82777 0.00222 0.00033 0.01591 0.01624 3.84401 R4 3.82822 0.00222 0.00034 0.01586 0.01620 3.84442 R5 4.99566 0.00146 0.00632 0.00711 0.01343 5.00909 R6 4.99607 0.00150 0.00242 0.01276 0.01518 5.01125 R7 2.25576 -0.00193 0.00642 -0.00467 0.00175 2.25750 R8 2.25534 -0.00430 0.00727 -0.00914 -0.00187 2.25347 R9 2.25188 -0.00549 0.00722 -0.01125 -0.00403 2.24786 R10 2.25182 -0.00550 0.00723 -0.01126 -0.00403 2.24778 R11 3.57765 0.00026 0.00186 0.00086 0.00272 3.58037 R12 3.56497 0.00071 0.00052 0.00350 0.00401 3.56898 R13 3.56437 0.00072 0.00052 0.00357 0.00409 3.56846 R14 3.57060 0.00070 0.00009 0.00344 0.00353 3.57413 R15 3.55990 0.00111 0.00082 0.00569 0.00651 3.56641 R16 3.56949 0.00071 0.00004 0.00353 0.00357 3.57306 R17 2.06992 -0.00018 0.00023 -0.00056 -0.00033 2.06959 R18 2.07763 -0.00188 0.00001 -0.00555 -0.00554 2.07209 R19 2.06995 -0.00137 0.00104 -0.00359 -0.00254 2.06741 R20 2.06747 0.00010 0.00101 -0.00006 0.00095 2.06841 R21 2.07761 -0.00164 0.00024 -0.00488 -0.00464 2.07297 R22 2.06743 0.00011 0.00101 -0.00006 0.00095 2.06839 R23 2.07775 -0.00190 0.00000 -0.00561 -0.00562 2.07214 R24 2.06964 -0.00013 0.00024 -0.00041 -0.00017 2.06947 R25 2.07067 -0.00148 0.00107 -0.00389 -0.00282 2.06786 R26 2.07433 -0.00181 0.00118 -0.00476 -0.00358 2.07075 R27 2.07445 -0.00184 0.00119 -0.00483 -0.00364 2.07082 R28 2.07915 -0.00219 -0.00004 -0.00650 -0.00654 2.07261 R29 2.06935 0.00002 0.00037 0.00002 0.00039 2.06974 R30 2.07685 -0.00155 0.00017 -0.00460 -0.00443 2.07243 R31 2.06455 0.00044 0.00058 0.00121 0.00180 2.06635 R32 2.07692 -0.00156 0.00018 -0.00463 -0.00445 2.07246 R33 2.06917 0.00005 0.00037 0.00010 0.00047 2.06964 R34 2.06484 0.00041 0.00057 0.00112 0.00169 2.06653 A1 1.51663 0.00197 0.01570 0.00525 0.02094 1.53757 A2 1.59986 -0.00049 0.00086 -0.00649 -0.00563 1.59423 A3 1.60041 -0.00051 0.00086 -0.00668 -0.00582 1.59459 A4 1.46812 0.00467 0.01746 0.01706 0.03452 1.50264 A5 1.57992 -0.00011 -0.00059 -0.00123 -0.00183 1.57809 A6 1.58015 -0.00012 -0.00061 -0.00129 -0.00190 1.57825 A7 1.57363 -0.00042 -0.00398 0.00845 0.00447 1.57810 A8 1.56656 -0.00018 -0.00006 -0.00065 -0.00059 1.56597 A9 1.54208 0.00047 -0.00098 0.00632 0.00541 1.54749 A10 1.56581 -0.00013 0.00000 -0.00023 -0.00012 1.56569 A11 1.54169 0.00049 -0.00105 0.00650 0.00554 1.54723 A12 1.72481 -0.00623 -0.02917 -0.03075 -0.05993 1.66488 A13 2.11934 0.00064 -0.00239 0.01381 0.01161 2.13095 A14 1.95346 0.00155 0.00650 0.01761 0.02452 1.97798 A15 1.95328 0.00155 0.00649 0.01741 0.02431 1.97759 A16 1.78901 -0.00115 -0.00194 -0.01493 -0.01768 1.77133 A17 1.78918 -0.00116 -0.00197 -0.01515 -0.01793 1.77125 A18 1.83046 -0.00220 -0.00888 -0.02898 -0.03848 1.79198 A19 2.00460 0.00238 0.00565 0.02450 0.03052 2.03512 A20 2.00526 -0.00074 -0.00184 0.00485 0.00324 2.00851 A21 2.00574 0.00227 0.00557 0.02351 0.02946 2.03520 A22 1.78909 -0.00063 -0.00107 -0.01460 -0.01641 1.77268 A23 1.84399 -0.00347 -0.00901 -0.03393 -0.04361 1.80039 A24 1.78825 -0.00055 -0.00099 -0.01405 -0.01579 1.77246 A25 1.88033 0.00179 0.00043 0.01381 0.01422 1.89456 A26 1.97114 -0.00252 0.00123 -0.01876 -0.01749 1.95366 A27 1.90219 0.00172 -0.00161 0.01155 0.00991 1.91210 A28 1.89998 0.00038 0.00007 0.00358 0.00371 1.90369 A29 1.90009 -0.00149 -0.00038 -0.00830 -0.00878 1.89131 A30 1.90885 0.00012 0.00022 -0.00164 -0.00138 1.90747 A31 1.90064 0.00081 -0.00101 0.00563 0.00462 1.90525 A32 1.95150 -0.00114 0.00219 -0.00788 -0.00569 1.94581 A33 1.90056 0.00082 -0.00101 0.00568 0.00467 1.90523 A34 1.90532 0.00026 0.00061 0.00241 0.00303 1.90835 A35 1.89970 -0.00103 -0.00147 -0.00841 -0.00990 1.88980 A36 1.90549 0.00026 0.00062 0.00243 0.00306 1.90855 A37 1.97062 -0.00252 0.00128 -0.01872 -0.01740 1.95322 A38 1.87943 0.00191 0.00046 0.01479 0.01523 1.89466 A39 1.90330 0.00159 -0.00177 0.01052 0.00872 1.91202 A40 1.90070 0.00034 0.00009 0.00357 0.00372 1.90443 A41 1.90812 0.00018 0.00028 -0.00145 -0.00116 1.90696 A42 1.90045 -0.00150 -0.00037 -0.00846 -0.00892 1.89153 A43 1.89856 0.00153 -0.00154 0.01108 0.00952 1.90808 A44 1.89841 0.00154 -0.00152 0.01109 0.00955 1.90797 A45 1.96486 -0.00273 0.00292 -0.02009 -0.01714 1.94773 A46 1.91001 -0.00143 -0.00084 -0.00840 -0.00932 1.90069 A47 1.89581 0.00053 0.00047 0.00313 0.00365 1.89945 A48 1.89573 0.00053 0.00048 0.00310 0.00362 1.89935 A49 1.89058 0.00186 -0.00008 0.01344 0.01337 1.90395 A50 1.96003 -0.00201 0.00116 -0.01396 -0.01279 1.94724 A51 1.90251 0.00059 -0.00043 0.00326 0.00281 1.90532 A52 1.90266 0.00015 -0.00005 0.00248 0.00247 1.90513 A53 1.90387 -0.00129 -0.00095 -0.00936 -0.01033 1.89354 A54 1.90353 0.00068 0.00030 0.00407 0.00436 1.90790 A55 1.96011 -0.00202 0.00117 -0.01402 -0.01283 1.94729 A56 1.89036 0.00189 -0.00008 0.01368 0.01361 1.90397 A57 1.90228 0.00059 -0.00043 0.00323 0.00278 1.90506 A58 1.90314 0.00015 -0.00003 0.00247 0.00248 1.90563 A59 1.90354 0.00068 0.00029 0.00403 0.00431 1.90786 A60 1.90372 -0.00130 -0.00097 -0.00946 -0.01045 1.89327 A61 3.19768 -0.00449 -0.00153 -0.01993 -0.02146 3.17622 A62 3.23681 -0.00572 -0.00085 -0.02442 -0.02527 3.21155 A63 3.14839 -0.00023 -0.00034 -0.00095 -0.00129 3.14710 A64 3.14819 -0.00022 -0.00034 -0.00091 -0.00125 3.14693 A65 3.14152 0.00000 0.00003 0.00000 0.00003 3.14155 A66 3.14129 0.00003 0.00003 0.00020 0.00023 3.14151 A67 3.15692 -0.00007 -0.00061 -0.00151 -0.00214 3.15478 A68 3.14146 0.00000 0.00000 -0.00001 -0.00002 3.14144 A69 3.14157 0.00000 -0.00001 -0.00002 -0.00002 3.14155 A70 3.14682 -0.00195 -0.00054 -0.00857 -0.00911 3.13772 A71 3.13614 0.00194 0.00053 0.00851 0.00904 3.14518 D1 3.13998 0.00000 0.00004 0.00073 0.00078 3.14076 D2 1.02296 -0.00037 -0.00143 -0.00626 -0.00753 1.01543 D3 -1.02612 0.00036 0.00145 0.00721 0.00851 -1.01761 D4 -1.54275 -0.00050 0.00077 -0.00585 -0.00506 -1.54781 D5 2.62341 -0.00088 -0.00070 -0.01284 -0.01337 2.61005 D6 0.57434 -0.00015 0.00218 0.00063 0.00267 0.57701 D7 1.53890 0.00054 -0.00067 0.00756 0.00687 1.54576 D8 -0.57812 0.00016 -0.00214 0.00057 -0.00144 -0.57956 D9 -2.62720 0.00089 0.00075 0.01404 0.01460 -2.61260 D10 -0.00167 0.00000 0.00006 0.00072 0.00079 -0.00088 D11 -2.11869 -0.00037 -0.00141 -0.00627 -0.00752 -2.12620 D12 2.11542 0.00036 0.00148 0.00720 0.00852 2.12394 D13 -2.07154 -0.00043 -0.00152 -0.00154 -0.00280 -2.07434 D14 -0.00229 -0.00001 0.00002 0.00165 0.00167 -0.00062 D15 2.06672 0.00045 0.00160 0.00481 0.00615 2.07286 D16 2.63180 -0.00033 -0.00101 -0.00008 -0.00088 2.63092 D17 -1.58213 0.00009 0.00053 0.00310 0.00359 -1.57854 D18 0.48688 0.00055 0.00211 0.00627 0.00807 0.49494 D19 -0.49147 -0.00054 -0.00205 -0.00306 -0.00479 -0.49627 D20 1.57778 -0.00011 -0.00051 0.00013 -0.00033 1.57746 D21 -2.63640 0.00034 0.00108 0.00329 0.00415 -2.63224 D22 1.06975 -0.00041 -0.00150 -0.00134 -0.00258 1.06717 D23 3.13901 0.00002 0.00003 0.00185 0.00189 3.14090 D24 -1.07517 0.00047 0.00162 0.00501 0.00637 -1.06880 D25 -1.03903 -0.00003 0.00141 -0.00095 0.00042 -1.03861 D26 1.04015 0.00002 -0.00144 0.00176 0.00035 1.04050 D27 -3.14113 0.00000 0.00000 0.00039 0.00038 -3.14075 D28 1.15509 0.00151 0.00687 0.01943 0.02624 1.18133 D29 -3.04892 0.00156 0.00402 0.02214 0.02617 -3.02275 D30 -0.94701 0.00154 0.00546 0.02077 0.02620 -0.92081 D31 3.05013 -0.00155 -0.00401 -0.02086 -0.02488 3.02525 D32 -1.15387 -0.00150 -0.00686 -0.01814 -0.02495 -1.17882 D33 0.94803 -0.00153 -0.00542 -0.01952 -0.02492 0.92311 D34 1.34028 -0.00055 -0.00403 -0.05626 -0.06014 1.28013 D35 -2.84068 -0.00037 -0.00343 -0.05289 -0.05620 -2.89687 D36 -0.72926 -0.00041 -0.00260 -0.05458 -0.05705 -0.78632 D37 -0.95803 -0.00153 -0.00385 -0.07424 -0.07784 -1.03587 D38 1.14421 -0.00135 -0.00325 -0.07086 -0.07389 1.07031 D39 -3.02757 -0.00139 -0.00242 -0.07255 -0.07475 -3.10232 D40 -2.82150 0.00080 0.00209 -0.04369 -0.04194 -2.86344 D41 -0.71927 0.00098 0.00269 -0.04032 -0.03799 -0.75726 D42 1.39214 0.00094 0.00352 -0.04201 -0.03885 1.35329 D43 2.86711 0.00034 0.00331 0.04833 0.05152 2.91863 D44 -1.31333 0.00053 0.00394 0.05182 0.05562 -1.25771 D45 0.75579 0.00039 0.00248 0.05012 0.05249 0.80827 D46 -1.11776 0.00131 0.00310 0.06601 0.06889 -1.04888 D47 0.98498 0.00150 0.00373 0.06950 0.07298 1.05796 D48 3.05409 0.00136 0.00228 0.06780 0.06985 3.12395 D49 0.74559 -0.00101 -0.00282 0.03562 0.03317 0.77876 D50 2.84833 -0.00082 -0.00219 0.03911 0.03727 2.88559 D51 -1.36574 -0.00097 -0.00365 0.03742 0.03414 -1.33161 D52 1.24327 -0.00091 -0.00335 -0.05731 -0.06043 1.18284 D53 -2.94103 -0.00078 -0.00223 -0.05508 -0.05713 -2.99816 D54 -0.81579 -0.00108 -0.00226 -0.06146 -0.06357 -0.87936 D55 -0.94372 -0.00095 -0.00363 -0.06751 -0.07084 -1.01456 D56 1.15517 -0.00082 -0.00250 -0.06528 -0.06754 1.08763 D57 -3.00277 -0.00112 -0.00253 -0.07166 -0.07398 -3.07676 D58 -2.81047 0.00097 0.00097 -0.03622 -0.03563 -2.84610 D59 -0.71158 0.00111 0.00209 -0.03398 -0.03233 -0.74391 D60 1.41366 0.00081 0.00206 -0.04037 -0.03877 1.37489 D61 1.03765 -0.00017 -0.00148 -0.00152 -0.00300 1.03466 D62 -3.13862 -0.00003 -0.00001 0.00025 0.00024 -3.13837 D63 -1.03154 0.00013 0.00149 0.00208 0.00356 -1.02798 D64 -3.05898 0.00191 0.00373 0.02155 0.02533 -3.03365 D65 -0.95207 0.00206 0.00521 0.02332 0.02857 -0.92350 D66 1.15501 0.00221 0.00670 0.02515 0.03189 1.18690 D67 -1.14972 -0.00218 -0.00666 -0.02375 -0.03045 -1.18016 D68 0.95720 -0.00203 -0.00519 -0.02197 -0.02721 0.92999 D69 3.06428 -0.00188 -0.00369 -0.02014 -0.02389 3.04039 D70 2.98844 0.00074 0.00201 0.04735 0.04919 3.03764 D71 -1.19588 0.00091 0.00320 0.05026 0.05324 -1.14265 D72 0.86370 0.00106 0.00205 0.05422 0.05612 0.91982 D73 0.75968 -0.00121 -0.00234 0.02568 0.02376 0.78344 D74 2.85854 -0.00104 -0.00115 0.02859 0.02780 2.88634 D75 -1.36507 -0.00089 -0.00230 0.03255 0.03069 -1.33438 D76 -1.10769 0.00077 0.00230 0.05734 0.05942 -1.04827 D77 0.99117 0.00094 0.00349 0.06025 0.06346 1.05463 D78 3.05076 0.00110 0.00234 0.06421 0.06635 3.11710 Item Value Threshold Converged? Maximum Force 0.006227 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.249134 0.001800 NO RMS Displacement 0.065851 0.001200 NO Predicted change in Energy=-2.097572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.183701 0.145423 0.000015 2 6 0 -2.162885 0.205454 -0.000148 3 8 0 -3.357494 0.200307 -0.000388 4 6 0 -0.309650 -1.833819 0.000269 5 8 0 -0.468377 -3.015694 0.000457 6 6 0 -0.135496 0.156955 -2.033542 7 8 0 -0.103412 0.157283 -3.222623 8 6 0 -0.135070 0.157779 2.033777 9 8 0 -0.103021 0.158777 3.222819 10 15 0 -0.283977 2.794223 -0.000138 11 15 0 2.463946 -0.003645 0.000124 12 6 0 3.355401 0.763666 1.481250 13 1 0 3.126409 0.169089 2.372012 14 1 0 4.442084 0.789149 1.337077 15 1 0 2.988251 1.781549 1.642514 16 6 0 3.166546 -1.755251 0.001440 17 1 0 2.810127 -2.286006 -0.886996 18 1 0 4.263487 -1.748173 0.004721 19 1 0 2.804619 -2.286848 0.887125 20 6 0 3.355252 0.760817 -1.481844 21 1 0 4.444302 0.750109 -1.354449 22 1 0 3.093458 0.189454 -2.378663 23 1 0 3.018066 1.792684 -1.619557 24 6 0 1.281891 3.860878 0.001273 25 1 0 1.876169 3.631403 0.892868 26 1 0 1.876789 3.632665 -0.890273 27 1 0 1.041409 4.930967 0.001887 28 6 0 -1.226102 3.507120 1.473316 29 1 0 -0.614431 3.399704 2.375488 30 1 0 -1.464899 4.567097 1.324540 31 1 0 -2.152780 2.943841 1.613492 32 6 0 -1.222650 3.506285 -1.475844 33 1 0 -1.442794 4.571741 -1.337664 34 1 0 -0.618577 3.377956 -2.380335 35 1 0 -2.159559 2.957057 -1.603999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.980094 0.000000 3 O 3.174267 1.194620 0.000000 4 C 1.983245 2.755561 3.664290 0.000000 5 O 3.173910 3.639664 4.323154 1.192487 0.000000 6 C 2.034161 2.871820 3.810101 2.851297 3.783341 7 O 3.223660 3.824669 4.579706 3.793950 4.537536 8 C 2.034380 2.872483 3.810991 2.851682 3.783703 9 O 3.223841 3.825276 4.580653 3.794464 4.538102 10 P 2.650697 3.198753 4.021804 4.628112 5.812843 11 P 2.651840 4.631554 5.825012 3.323006 4.203684 12 C 3.886068 5.740873 6.897505 4.729992 5.576521 13 H 4.072316 5.796991 6.904365 4.630691 5.356268 14 H 4.857983 6.764206 7.935298 5.589811 6.354212 15 H 3.928867 5.631751 6.742992 5.161783 6.136625 16 C 3.851846 5.678662 6.810822 3.477083 3.847256 17 H 3.957480 5.632471 6.708754 3.274862 3.473990 18 H 4.833551 6.716766 7.866127 4.573941 4.898690 19 H 3.953854 5.628047 6.704122 3.269620 3.468414 20 C 3.885718 5.740530 6.897089 4.728667 5.574889 21 H 4.859900 6.766513 7.937492 5.577813 6.336517 22 H 4.049669 5.769466 6.875398 4.618884 5.349752 23 H 3.948138 5.655443 6.767949 5.181606 6.156316 24 C 3.994066 5.022809 5.909626 5.912915 7.095821 25 H 4.146361 5.371086 6.321515 5.953418 7.104731 26 H 4.147179 5.371878 6.322238 5.954496 7.105905 27 H 4.939871 5.709465 6.459838 6.898383 8.088812 28 C 3.815524 3.734925 4.201148 5.615637 6.729827 29 H 4.052005 4.271369 4.837905 5.755373 6.842473 30 H 4.790307 4.611499 4.940264 6.637772 7.761764 31 H 3.783084 3.178475 3.403370 5.368953 6.399622 32 C 3.814836 3.735935 4.202859 5.615086 6.729384 33 H 4.792389 4.622980 4.956190 6.641180 7.765902 34 H 4.037877 4.256166 4.823201 5.738058 6.824184 35 H 3.792382 3.184913 3.406800 5.380365 6.411563 6 7 8 9 10 6 C 0.000000 7 O 1.189514 0.000000 8 C 4.067319 5.256495 0.000000 9 O 5.256462 6.445443 1.189475 0.000000 10 P 3.333461 4.167790 3.333139 4.167226 0.000000 11 P 3.304344 4.123509 3.304041 4.123283 3.921625 12 C 4.990814 5.870052 3.585494 3.919137 4.422978 13 H 5.481704 6.460018 3.278990 3.339640 4.914178 14 H 5.719701 6.469285 4.672725 4.960985 5.305102 15 H 5.090235 5.988839 3.541871 3.832325 3.798854 16 C 4.324484 4.974434 4.323279 4.973012 5.709975 17 H 3.994912 4.462457 4.814269 5.599463 6.014044 18 H 5.209134 5.754678 5.205480 5.749697 6.427504 19 H 4.811106 5.596468 3.991588 4.459923 6.011983 20 C 3.585295 3.918791 4.990550 5.869920 4.424272 21 H 4.667713 4.952092 5.727266 6.479136 5.326273 22 H 3.247508 3.306551 5.467542 6.449420 4.883571 23 H 3.576583 3.871431 5.095295 5.988275 3.811703 24 C 4.457410 5.101881 4.455535 5.099205 1.894649 25 H 4.968145 5.738077 4.172868 4.626554 2.482853 26 H 4.175754 4.630263 4.967140 5.736295 2.482788 27 H 5.321586 5.873342 5.319399 5.870087 2.514424 28 C 4.971025 5.876537 3.566870 3.941253 1.888621 29 H 5.494029 6.489476 3.294941 3.388675 2.473744 30 H 5.700297 6.478951 4.659780 4.989134 2.508472 31 H 5.013685 5.945825 3.465536 3.814188 2.473583 32 C 3.565241 3.939511 4.971194 5.876803 1.888346 33 H 4.656567 4.983418 5.706121 6.485927 2.508267 34 H 3.275436 3.368617 5.485226 6.482611 2.473468 35 H 3.481654 3.832287 5.016765 5.946250 2.473195 11 12 13 14 15 11 P 0.000000 12 C 1.891346 0.000000 13 H 2.468714 1.095178 0.000000 14 H 2.515749 1.096501 1.785095 0.000000 15 H 2.481785 1.094025 1.775185 1.786555 0.000000 16 C 1.887266 2.927532 3.053573 3.144025 3.903058 17 H 2.473055 3.899541 4.092513 4.131146 4.793241 18 H 2.506342 3.051900 3.251601 2.871424 4.094818 19 H 2.473024 3.156260 2.887917 3.513617 4.142003 20 C 1.890782 2.963096 3.905729 3.021311 3.307295 21 H 2.514920 3.037611 3.995114 2.691810 3.487943 22 H 2.468238 3.911171 4.750832 3.998143 4.326165 23 H 2.481373 3.284460 4.310501 3.431704 3.262227 24 C 4.041261 4.010299 4.759406 4.605074 3.151023 25 H 3.788937 3.279975 3.967189 3.854821 2.284876 26 H 3.789500 4.005193 4.919391 4.430283 3.328212 27 H 5.135563 4.990939 5.713159 5.522859 4.049776 28 C 5.302096 5.340110 5.558279 6.287628 4.557082 29 H 5.167354 4.848497 4.942749 5.784604 4.016839 30 H 6.171028 6.142144 6.443584 7.011811 5.262218 31 H 5.710061 5.925429 6.012024 6.943438 5.270860 32 C 5.299913 6.101222 6.697550 6.883644 5.516390 33 H 6.163315 6.743173 7.350010 7.489594 6.025014 34 H 5.157883 6.126896 6.848836 6.792007 5.633919 35 H 5.719770 6.689134 7.177944 7.545292 6.198517 16 17 18 19 20 16 C 0.000000 17 H 1.094557 0.000000 18 H 1.096970 1.787927 0.000000 19 H 1.094543 1.774130 1.788045 0.000000 20 C 2.926830 3.151846 3.054471 3.899163 0.000000 21 H 3.122166 3.479516 2.849815 4.115376 1.096528 22 H 3.074428 2.904005 3.286926 4.108633 1.095114 23 H 3.903526 4.149168 4.089868 4.792869 1.094262 24 C 5.923919 6.395992 6.352273 6.395152 4.013582 25 H 5.610326 6.249475 5.952137 5.990639 4.008393 26 H 5.611440 5.991812 5.954054 6.249852 3.283797 27 H 7.015818 7.483527 7.415707 7.482607 4.994545 28 C 7.011014 7.444632 7.740186 7.082401 6.104422 29 H 6.819491 7.395858 7.477651 6.800147 6.131976 30 H 7.948142 8.374471 8.627802 8.086821 6.752586 31 H 7.278420 7.631133 8.109971 7.243171 6.684693 32 C 7.009363 7.082420 7.739451 7.440625 5.338054 33 H 7.941664 8.082026 8.620032 8.368419 6.129044 34 H 6.808070 6.787234 7.469956 7.381366 4.842316 35 H 7.290451 7.259586 8.122973 7.638540 5.937300 21 22 23 24 25 21 H 0.000000 22 H 1.785532 0.000000 23 H 1.786448 1.775464 0.000000 24 C 4.638503 4.735528 3.149416 0.000000 25 H 4.466274 4.902216 3.316187 1.095795 0.000000 26 H 3.888022 3.943513 2.284710 1.095828 1.783142 27 H 5.558678 5.688574 4.047848 1.096778 1.783125 28 C 6.910199 6.671076 5.524321 2.929519 3.158553 29 H 6.820819 6.830528 5.633643 3.073372 2.907738 30 H 7.527619 7.325032 6.038381 3.129638 3.496370 31 H 7.559274 7.144716 6.206079 3.903482 4.150238 32 C 6.302823 5.517720 4.576106 2.929221 3.902451 33 H 7.018764 6.392629 5.263259 3.118010 4.107922 34 H 5.795754 4.893440 4.039436 3.084972 4.123330 35 H 6.967343 5.987814 5.306958 3.903507 4.793348 26 27 28 29 30 26 H 0.000000 27 H 1.783086 0.000000 28 C 3.902595 3.055168 0.000000 29 H 4.114079 3.274226 1.095260 0.000000 30 H 4.116484 2.857165 1.096681 1.786223 0.000000 31 H 4.793824 4.092528 1.093464 1.776222 1.786514 32 C 3.156800 3.056039 2.949162 3.900520 3.004357 33 H 3.478743 2.845120 3.013632 3.980874 2.662300 34 H 2.917536 3.292778 3.903382 4.755875 3.982012 35 H 4.154270 4.089180 3.262480 4.291815 3.413374 31 32 33 34 35 31 H 0.000000 32 C 3.274979 0.000000 33 H 3.444338 1.096701 0.000000 34 H 4.300336 1.095206 1.786510 0.000000 35 H 3.217525 1.093561 1.786586 1.776085 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 0.004048 0.699120 -0.000223 2 6 0 -1.440237 2.053674 -0.000616 3 8 0 -2.282778 2.900575 -0.000719 4 6 0 1.311950 2.189977 -0.000825 5 8 0 2.033787 3.139174 -0.001245 6 6 0 0.029867 0.657562 2.033350 7 8 0 0.052253 0.635055 3.222440 8 6 0 0.029959 0.655403 -2.033968 9 8 0 0.052064 0.631700 -3.223001 10 15 0 -1.936726 -1.106314 0.000319 11 15 0 1.984673 -1.064223 0.000402 12 6 0 2.074618 -2.237457 -1.480348 13 1 0 2.332200 -1.654940 -2.371269 14 1 0 2.826344 -3.022535 -1.335860 15 1 0 1.096063 -2.699338 -1.641557 16 6 0 3.718775 -0.319466 -0.000989 17 1 0 3.840885 0.308351 0.887262 18 1 0 4.490773 -1.098794 -0.003955 19 1 0 3.837739 0.312279 -0.886862 20 6 0 2.076253 -2.234405 1.482745 21 1 0 2.855227 -2.995603 1.355660 22 1 0 2.294052 -1.644616 2.379399 23 1 0 1.109024 -2.727248 1.620524 24 6 0 -1.580513 -2.967176 -0.000476 25 1 0 -0.997506 -3.224404 -0.891937 26 1 0 -0.998121 -3.225177 0.891204 27 1 0 -2.506212 -3.555398 -0.000991 28 6 0 -3.107148 -0.946709 -1.473292 29 1 0 -2.597978 -1.302675 -2.375306 30 1 0 -4.024528 -1.528910 -1.324417 31 1 0 -3.365916 0.106360 -1.613822 32 6 0 -3.104382 -0.947631 1.475869 33 1 0 -4.012392 -1.546969 1.337794 34 1 0 -2.585998 -1.282852 2.380512 35 1 0 -3.380341 0.102793 1.603669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3483578 0.2970750 0.2537457 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1242.2863511229 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= 7503 NPrTT= 49294 LenC2= 7121 LenP2D= 28364. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213107. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.358863067 A.U. after 15 cycles Convg = 0.9549D-09 -V/T = 2.0803 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7121 LenP2D= 28364. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002980286 0.000892588 0.000031392 2 6 -0.003795877 -0.002463894 -0.000000878 3 8 0.003533790 0.001371444 0.000004869 4 6 -0.003821968 -0.001951539 -0.000001282 5 8 0.002497621 0.001800485 0.000000560 6 6 -0.001083148 -0.000271373 -0.002201588 7 8 0.000388830 0.000080260 0.002856952 8 6 -0.001099114 -0.000262816 0.002202698 9 8 0.000386009 0.000070844 -0.002860422 10 15 0.000601178 -0.001653916 0.000009967 11 15 -0.001819390 0.000671361 0.000062553 12 6 0.000490200 0.000075512 0.000265783 13 1 -0.000168029 0.000536400 0.000265031 14 1 -0.000153281 -0.000621175 -0.000678707 15 1 0.000675573 -0.000171352 0.000116611 16 6 0.000748999 -0.000508889 -0.000008671 17 1 0.000000390 -0.000104420 0.000161264 18 1 -0.000246841 0.000527017 0.000004223 19 1 0.000000557 -0.000105050 -0.000168638 20 6 0.000436644 0.000246537 -0.000303541 21 1 -0.000173181 -0.000581851 0.000672467 22 1 -0.000076081 0.000522094 -0.000260943 23 1 0.000655077 -0.000269548 -0.000131524 24 6 0.000500834 0.000443608 -0.000016943 25 1 -0.000127836 0.000535357 -0.000701504 26 1 -0.000151406 0.000538850 0.000705173 27 1 -0.000902906 -0.000409008 0.000003790 28 6 0.000139912 0.000924666 0.000337489 29 1 -0.000577413 -0.000365243 0.000275630 30 1 0.000632567 -0.000073828 -0.000440867 31 1 -0.000310997 0.000056830 -0.000047432 32 6 0.000090455 0.000875660 -0.000360753 33 1 0.000606362 -0.000092462 0.000444994 34 1 -0.000571395 -0.000311750 -0.000269022 35 1 -0.000286421 0.000048600 0.000031269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821968 RMS 0.001072742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005033777 RMS 0.000851088 Search for a local minimum. Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.25D+00 RLast= 3.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00219 0.00230 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00238 0.02860 0.03132 Eigenvalues --- 0.03459 0.03532 0.04886 0.05426 0.05436 Eigenvalues --- 0.05474 0.05474 0.05479 0.05481 0.05761 Eigenvalues --- 0.05784 0.05786 0.05801 0.05803 0.05893 Eigenvalues --- 0.07674 0.09803 0.11269 0.12335 0.12686 Eigenvalues --- 0.13228 0.13273 0.13988 0.14101 0.14301 Eigenvalues --- 0.14462 0.14649 0.15339 0.15471 0.15472 Eigenvalues --- 0.15486 0.15595 0.15745 0.15946 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 0.16003 0.16006 0.16060 0.16148 Eigenvalues --- 0.18221 0.21225 0.21292 0.21296 0.21296 Eigenvalues --- 0.21298 0.21315 0.24236 0.24992 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25034 Eigenvalues --- 0.25134 0.26650 0.36885 0.37211 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 0.37230 0.37234 0.37357 0.37729 Eigenvalues --- 0.61921 0.61931 0.62359 1.014531000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21812114D-03. Quartic linear search produced a step of 0.49333. Iteration 1 RMS(Cart)= 0.06461501 RMS(Int)= 0.00201365 Iteration 2 RMS(Cart)= 0.00219182 RMS(Int)= 0.00020562 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00020561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74184 0.00023 -0.00415 0.00257 -0.00158 3.74025 R2 3.74779 0.00023 -0.00757 0.00538 -0.00219 3.74560 R3 3.84401 -0.00067 0.00801 -0.00785 0.00016 3.84416 R4 3.84442 -0.00068 0.00799 -0.00788 0.00012 3.84454 R5 5.00909 0.00054 0.00663 0.00848 0.01510 5.02420 R6 5.01125 0.00035 0.00749 0.00085 0.00834 5.01959 R7 2.25750 -0.00354 0.00086 -0.00408 -0.00321 2.25429 R8 2.25347 -0.00212 -0.00092 0.00044 -0.00048 2.25299 R9 2.24786 -0.00285 -0.00199 -0.00109 -0.00307 2.24478 R10 2.24778 -0.00285 -0.00199 -0.00109 -0.00308 2.24470 R11 3.58037 0.00006 0.00134 0.00038 0.00173 3.58210 R12 3.56898 0.00036 0.00198 0.00169 0.00367 3.57264 R13 3.56846 0.00040 0.00202 0.00191 0.00393 3.57238 R14 3.57413 0.00030 0.00174 0.00114 0.00288 3.57701 R15 3.56641 0.00037 0.00321 0.00092 0.00413 3.57055 R16 3.57306 0.00038 0.00176 0.00166 0.00342 3.57648 R17 2.06959 -0.00004 -0.00016 -0.00007 -0.00023 2.06935 R18 2.07209 -0.00008 -0.00273 0.00086 -0.00188 2.07021 R19 2.06741 -0.00037 -0.00125 -0.00080 -0.00206 2.06535 R20 2.06841 -0.00008 0.00047 -0.00041 0.00006 2.06847 R21 2.07297 -0.00024 -0.00229 0.00000 -0.00229 2.07068 R22 2.06839 -0.00008 0.00047 -0.00043 0.00004 2.06843 R23 2.07214 -0.00009 -0.00277 0.00083 -0.00194 2.07020 R24 2.06947 -0.00004 -0.00009 -0.00010 -0.00018 2.06928 R25 2.06786 -0.00044 -0.00139 -0.00102 -0.00241 2.06545 R26 2.07075 -0.00075 -0.00176 -0.00206 -0.00382 2.06693 R27 2.07082 -0.00077 -0.00180 -0.00211 -0.00390 2.06691 R28 2.07261 -0.00020 -0.00323 0.00077 -0.00246 2.07015 R29 2.06974 -0.00006 0.00019 -0.00038 -0.00019 2.06955 R30 2.07243 -0.00015 -0.00218 0.00031 -0.00187 2.07056 R31 2.06635 0.00023 0.00089 0.00030 0.00119 2.06754 R32 2.07246 -0.00015 -0.00220 0.00029 -0.00190 2.07056 R33 2.06964 -0.00006 0.00023 -0.00039 -0.00016 2.06948 R34 2.06653 0.00022 0.00083 0.00028 0.00112 2.06765 A1 1.53757 -0.00138 0.01033 -0.01350 -0.00317 1.53440 A2 1.59423 -0.00030 -0.00278 -0.00073 -0.00350 1.59073 A3 1.59459 -0.00032 -0.00287 -0.00085 -0.00373 1.59086 A4 1.50264 -0.00035 0.01703 -0.01122 0.00581 1.50844 A5 1.57809 -0.00008 -0.00090 0.00016 -0.00069 1.57739 A6 1.57825 -0.00009 -0.00094 0.00014 -0.00074 1.57750 A7 1.57810 -0.00148 0.00220 -0.01469 -0.01248 1.56562 A8 1.56597 0.00008 -0.00029 0.00026 0.00009 1.56606 A9 1.54749 0.00032 0.00267 0.00090 0.00358 1.55107 A10 1.56569 0.00011 -0.00006 0.00045 0.00050 1.56619 A11 1.54723 0.00034 0.00273 0.00108 0.00383 1.55106 A12 1.66488 0.00321 -0.02957 0.03941 0.00984 1.67472 A13 2.13095 0.00129 0.00573 0.02521 0.03111 2.16206 A14 1.97798 0.00020 0.01209 -0.00122 0.01118 1.98916 A15 1.97759 0.00019 0.01199 -0.00134 0.01096 1.98855 A16 1.77133 -0.00085 -0.00872 -0.01098 -0.02062 1.75071 A17 1.77125 -0.00084 -0.00884 -0.01083 -0.02057 1.75068 A18 1.79198 -0.00036 -0.01898 -0.00655 -0.02606 1.76592 A19 2.03512 0.00110 0.01506 0.01243 0.02768 2.06280 A20 2.00851 -0.00054 0.00160 -0.00491 -0.00285 2.00566 A21 2.03520 0.00106 0.01454 0.01236 0.02710 2.06230 A22 1.77268 -0.00036 -0.00809 -0.01062 -0.01935 1.75333 A23 1.80039 -0.00130 -0.02151 -0.00373 -0.02621 1.77418 A24 1.77246 -0.00033 -0.00779 -0.01048 -0.01892 1.75354 A25 1.89456 0.00071 0.00702 0.00328 0.01026 1.90482 A26 1.95366 -0.00159 -0.00863 -0.01100 -0.01956 1.93410 A27 1.91210 0.00088 0.00489 0.00581 0.01065 1.92275 A28 1.90369 0.00033 0.00183 0.00090 0.00281 1.90650 A29 1.89131 -0.00050 -0.00433 0.00096 -0.00352 1.88779 A30 1.90747 0.00019 -0.00068 0.00038 -0.00025 1.90722 A31 1.90525 0.00030 0.00228 0.00223 0.00451 1.90976 A32 1.94581 -0.00085 -0.00281 -0.00733 -0.01012 1.93569 A33 1.90523 0.00030 0.00230 0.00226 0.00456 1.90979 A34 1.90835 0.00024 0.00149 0.00088 0.00238 1.91073 A35 1.88980 -0.00021 -0.00488 0.00136 -0.00353 1.88626 A36 1.90855 0.00024 0.00151 0.00084 0.00236 1.91092 A37 1.95322 -0.00157 -0.00858 -0.01096 -0.01949 1.93374 A38 1.89466 0.00077 0.00751 0.00355 0.01103 1.90569 A39 1.91202 0.00085 0.00430 0.00586 0.01011 1.92213 A40 1.90443 0.00029 0.00184 0.00055 0.00247 1.90690 A41 1.90696 0.00018 -0.00057 0.00023 -0.00030 1.90666 A42 1.89153 -0.00050 -0.00440 0.00111 -0.00344 1.88809 A43 1.90808 0.00088 0.00470 0.00657 0.01123 1.91931 A44 1.90797 0.00086 0.00471 0.00636 0.01103 1.91900 A45 1.94773 -0.00176 -0.00845 -0.01368 -0.02207 1.92566 A46 1.90069 -0.00045 -0.00460 0.00265 -0.00210 1.89859 A47 1.89945 0.00024 0.00180 -0.00081 0.00105 1.90051 A48 1.89935 0.00024 0.00179 -0.00083 0.00102 1.90037 A49 1.90395 0.00077 0.00660 0.00351 0.01013 1.91408 A50 1.94724 -0.00112 -0.00631 -0.00732 -0.01360 1.93364 A51 1.90532 0.00016 0.00139 0.00184 0.00321 1.90853 A52 1.90513 0.00021 0.00122 0.00163 0.00291 1.90804 A53 1.89354 -0.00037 -0.00509 0.00015 -0.00498 1.88857 A54 1.90790 0.00036 0.00215 0.00037 0.00252 1.91041 A55 1.94729 -0.00112 -0.00633 -0.00734 -0.01364 1.93365 A56 1.90397 0.00079 0.00671 0.00362 0.01035 1.91432 A57 1.90506 0.00016 0.00137 0.00186 0.00321 1.90828 A58 1.90563 0.00019 0.00123 0.00146 0.00274 1.90837 A59 1.90786 0.00036 0.00213 0.00033 0.00245 1.91031 A60 1.89327 -0.00037 -0.00516 0.00025 -0.00494 1.88833 A61 3.17622 -0.00307 -0.01059 -0.00918 -0.01976 3.15646 A62 3.21155 -0.00503 -0.01246 -0.01681 -0.02928 3.18227 A63 3.14710 -0.00015 -0.00064 -0.00036 -0.00100 3.14610 A64 3.14693 -0.00013 -0.00062 -0.00028 -0.00089 3.14604 A65 3.14155 0.00000 0.00001 -0.00003 -0.00001 3.14154 A66 3.14151 0.00002 0.00011 0.00008 0.00020 3.14171 A67 3.15478 -0.00021 -0.00106 -0.00028 -0.00132 3.15345 A68 3.14144 0.00001 -0.00001 0.00004 0.00003 3.14148 A69 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14154 A70 3.13772 -0.00083 -0.00449 -0.00201 -0.00650 3.13121 A71 3.14518 0.00083 0.00446 0.00200 0.00646 3.15164 D1 3.14076 0.00000 0.00038 0.00122 0.00161 -3.14082 D2 1.01543 -0.00010 -0.00372 -0.00386 -0.00764 1.00779 D3 -1.01761 0.00009 0.00420 0.00639 0.01065 -1.00695 D4 -1.54781 -0.00031 -0.00250 0.00055 -0.00195 -1.54976 D5 2.61005 -0.00040 -0.00659 -0.00453 -0.01119 2.59885 D6 0.57701 -0.00021 0.00132 0.00572 0.00710 0.58411 D7 1.54576 0.00032 0.00339 0.00203 0.00542 1.55118 D8 -0.57956 0.00023 -0.00071 -0.00305 -0.00383 -0.58339 D9 -2.61260 0.00042 0.00720 0.00720 0.01447 -2.59814 D10 -0.00088 0.00000 0.00039 0.00119 0.00159 0.00071 D11 -2.12620 -0.00009 -0.00371 -0.00389 -0.00766 -2.13386 D12 2.12394 0.00010 0.00420 0.00637 0.01064 2.13458 D13 -2.07434 0.00006 -0.00138 0.00971 0.00864 -2.06570 D14 -0.00062 0.00000 0.00082 0.00105 0.00187 0.00125 D15 2.07286 -0.00004 0.00303 -0.00749 -0.00477 2.06809 D16 2.63092 0.00010 -0.00043 0.00921 0.00906 2.63999 D17 -1.57854 0.00005 0.00177 0.00054 0.00229 -1.57625 D18 0.49494 0.00000 0.00398 -0.00799 -0.00435 0.49060 D19 -0.49627 0.00001 -0.00236 0.01021 0.00817 -0.48810 D20 1.57746 -0.00005 -0.00016 0.00154 0.00140 1.57886 D21 -2.63224 -0.00009 0.00205 -0.00699 -0.00524 -2.63749 D22 1.06717 0.00007 -0.00127 0.00980 0.00884 1.07601 D23 3.14090 0.00001 0.00093 0.00113 0.00207 -3.14022 D24 -1.06880 -0.00003 0.00314 -0.00740 -0.00457 -1.07338 D25 -1.03861 -0.00024 0.00021 -0.00429 -0.00414 -1.04275 D26 1.04050 0.00025 0.00017 0.00666 0.00689 1.04739 D27 -3.14075 0.00000 0.00019 0.00111 0.00130 -3.13945 D28 1.18133 0.00017 0.01295 0.00211 0.01479 1.19612 D29 -3.02275 0.00067 0.01291 0.01305 0.02582 -2.99693 D30 -0.92081 0.00042 0.01293 0.00750 0.02023 -0.90059 D31 3.02525 -0.00066 -0.01227 -0.01065 -0.02279 3.00247 D32 -1.17882 -0.00016 -0.01231 0.00029 -0.01176 -1.19058 D33 0.92311 -0.00041 -0.01229 -0.00526 -0.01735 0.90576 D34 1.28013 0.00010 -0.02967 -0.04752 -0.07717 1.20296 D35 -2.89687 0.00016 -0.02772 -0.04781 -0.07556 -2.97243 D36 -0.78632 0.00000 -0.02815 -0.05082 -0.07898 -0.86530 D37 -1.03587 -0.00103 -0.03840 -0.07048 -0.10862 -1.14448 D38 1.07031 -0.00097 -0.03645 -0.07077 -0.10701 0.96331 D39 -3.10232 -0.00112 -0.03688 -0.07378 -0.11043 3.07044 D40 -2.86344 0.00021 -0.02069 -0.05410 -0.07500 -2.93844 D41 -0.75726 0.00027 -0.01874 -0.05440 -0.07339 -0.83065 D42 1.35329 0.00011 -0.01917 -0.05741 -0.07681 1.27648 D43 2.91863 -0.00018 0.02542 0.04218 0.06762 2.98626 D44 -1.25771 -0.00013 0.02744 0.04174 0.06916 -1.18856 D45 0.80827 -0.00002 0.02589 0.04523 0.07114 0.87941 D46 -1.04888 0.00095 0.03398 0.06518 0.09895 -0.94993 D47 1.05796 0.00100 0.03601 0.06474 0.10048 1.15844 D48 3.12395 0.00111 0.03446 0.06823 0.10247 -3.05677 D49 0.77876 -0.00029 0.01636 0.04869 0.06530 0.84405 D50 2.88559 -0.00024 0.01839 0.04824 0.06683 2.95242 D51 -1.33161 -0.00013 0.01684 0.05174 0.06881 -1.26279 D52 1.18284 -0.00056 -0.02981 -0.06182 -0.09142 1.09142 D53 -2.99816 -0.00067 -0.02818 -0.06541 -0.09345 -3.09161 D54 -0.87936 -0.00088 -0.03136 -0.06820 -0.09947 -0.97882 D55 -1.01456 -0.00027 -0.03495 -0.05507 -0.08968 -1.10424 D56 1.08763 -0.00038 -0.03332 -0.05865 -0.09171 0.99592 D57 -3.07676 -0.00059 -0.03650 -0.06145 -0.09773 3.10870 D58 -2.84610 0.00054 -0.01758 -0.03975 -0.05769 -2.90378 D59 -0.74391 0.00043 -0.01595 -0.04334 -0.05972 -0.80363 D60 1.37489 0.00023 -0.01913 -0.04614 -0.06573 1.30916 D61 1.03466 0.00004 -0.00148 0.00254 0.00107 1.03572 D62 -3.13837 0.00000 0.00012 0.00043 0.00055 -3.13782 D63 -1.02798 -0.00005 0.00176 -0.00171 0.00004 -1.02794 D64 -3.03365 0.00083 0.01250 0.00737 0.01990 -3.01375 D65 -0.92350 0.00078 0.01409 0.00526 0.01938 -0.90412 D66 1.18690 0.00074 0.01573 0.00312 0.01887 1.20577 D67 -1.18016 -0.00073 -0.01502 -0.00231 -0.01735 -1.19751 D68 0.92999 -0.00077 -0.01342 -0.00443 -0.01787 0.91212 D69 3.04039 -0.00082 -0.01178 -0.00656 -0.01838 3.02201 D70 3.03764 0.00064 0.02427 0.05777 0.08190 3.11954 D71 -1.14265 0.00053 0.02626 0.05395 0.07999 -1.06266 D72 0.91982 0.00086 0.02769 0.06070 0.08828 1.00810 D73 0.78344 -0.00048 0.01172 0.03566 0.04781 0.83125 D74 2.88634 -0.00060 0.01372 0.03184 0.04590 2.93224 D75 -1.33438 -0.00026 0.01514 0.03859 0.05419 -1.28018 D76 -1.04827 0.00036 0.02931 0.05108 0.08014 -0.96813 D77 1.05463 0.00024 0.03131 0.04725 0.07824 1.13287 D78 3.11710 0.00057 0.03273 0.05400 0.08652 -3.07956 Item Value Threshold Converged? Maximum Force 0.005034 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.294890 0.001800 NO RMS Displacement 0.064745 0.001200 NO Predicted change in Energy=-1.098946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.182460 0.142962 0.000490 2 6 0 -2.161393 0.178717 0.000017 3 8 0 -3.354307 0.182535 -0.000373 4 6 0 -0.290351 -1.836183 0.001184 5 8 0 -0.403602 -3.023022 0.001643 6 6 0 -0.141237 0.153441 -2.033310 7 8 0 -0.107160 0.154608 -3.220708 8 6 0 -0.141908 0.155130 2.034491 9 8 0 -0.108545 0.157347 3.221866 10 15 0 -0.300164 2.799044 -0.000815 11 15 0 2.469069 -0.015352 0.001011 12 6 0 3.408623 0.722861 1.469086 13 1 0 3.125135 0.188683 2.382012 14 1 0 4.490761 0.636691 1.321805 15 1 0 3.144300 1.775910 1.594521 16 6 0 3.161525 -1.773344 -0.000377 17 1 0 2.805381 -2.304104 -0.888958 18 1 0 4.257215 -1.762028 0.003764 19 1 0 2.798543 -2.308218 0.882927 20 6 0 3.408392 0.725456 -1.465543 21 1 0 4.489873 0.613750 -1.331200 22 1 0 3.103721 0.212961 -2.384013 23 1 0 3.166067 1.786071 -1.570418 24 6 0 1.225285 3.924283 -0.002216 25 1 0 1.833826 3.729636 0.885549 26 1 0 1.830192 3.731813 -0.892923 27 1 0 0.921824 4.976891 -0.000396 28 6 0 -1.255622 3.526243 1.459495 29 1 0 -0.694429 3.362276 2.385534 30 1 0 -1.419874 4.600599 1.320505 31 1 0 -2.220636 3.018733 1.550170 32 6 0 -1.256308 3.523669 -1.461777 33 1 0 -1.408660 4.600814 -1.331044 34 1 0 -0.702625 3.345656 -2.389700 35 1 0 -2.227123 3.025470 -1.542298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.979256 0.000000 3 O 3.172094 1.192920 0.000000 4 C 1.982084 2.749659 3.669203 0.000000 5 O 3.173698 3.652529 4.356864 1.192230 0.000000 6 C 2.034244 2.866371 3.802301 2.849562 3.781506 7 O 3.222098 3.820147 4.573325 3.791754 4.535279 8 C 2.034442 2.866699 3.802752 2.849860 3.781747 9 O 3.222257 3.820335 4.573667 3.792098 4.535598 10 P 2.658690 3.214077 4.021680 4.635239 5.822986 11 P 2.656251 4.634527 5.826737 3.306028 4.159125 12 C 3.922873 5.786133 6.941792 4.731369 5.542390 13 H 4.076018 5.798395 6.903547 4.629684 5.332279 14 H 4.881458 6.797648 7.968657 5.542398 6.252289 15 H 4.034203 5.765748 6.878548 5.232855 6.176943 16 C 3.854149 5.669568 6.803052 3.452448 3.777808 17 H 3.963136 5.623480 6.701844 3.254975 3.406991 18 H 4.831119 6.705598 7.855992 4.548171 4.828388 19 H 3.958959 5.618304 6.696389 3.246775 3.397254 20 C 3.922087 5.785265 6.940863 4.732228 5.543917 21 H 4.881162 6.797112 7.967949 5.534254 6.240888 22 H 4.060755 5.779809 6.883951 4.626865 5.335190 23 H 4.047245 5.782014 6.895770 5.247617 6.192034 24 C 4.034866 5.049640 5.913827 5.956521 7.135709 25 H 4.208678 5.418022 6.346928 6.022671 7.168387 26 H 4.210559 5.417987 6.346105 6.024841 7.170626 27 H 4.958459 5.703393 6.424262 6.920068 8.108968 28 C 3.837573 3.762502 4.209046 5.640393 6.763442 29 H 4.039125 4.240014 4.783122 5.733444 6.821990 30 H 4.810838 4.674032 5.000604 6.666978 7.803320 31 H 3.850419 3.236074 3.425407 5.449364 6.496334 32 C 3.836737 3.760947 4.207193 5.639268 6.762238 33 H 4.811340 4.679025 5.007736 6.667862 7.804427 34 H 4.029991 4.227085 4.769238 5.721692 6.809405 35 H 3.856124 3.238372 3.424961 5.456106 6.503325 6 7 8 9 10 6 C 0.000000 7 O 1.187887 0.000000 8 C 4.067801 5.255314 0.000000 9 O 5.255279 6.442575 1.187846 0.000000 10 P 3.339987 4.171092 3.340329 4.171446 0.000000 11 P 3.313707 4.128597 3.313806 4.128902 3.948351 12 C 5.019216 5.888787 3.639818 3.970204 4.497360 13 H 5.492313 6.468336 3.285646 3.341111 4.921841 14 H 5.739837 6.481335 4.711841 4.999362 5.420153 15 H 5.156387 6.032168 3.690483 3.981081 3.931442 16 C 4.330537 4.977131 4.332709 4.980339 5.734982 17 H 4.003952 4.468245 4.825030 5.607904 6.039481 18 H 5.212013 5.754866 5.210723 5.753264 6.447721 19 H 4.817313 5.598967 4.005051 4.472226 6.038800 20 C 3.639976 3.970589 5.017982 5.887564 4.494283 21 H 4.706594 4.991369 5.743832 6.487231 5.430460 22 H 3.264397 3.318617 5.482757 6.461240 4.894271 23 H 3.717259 4.012374 5.157329 6.028418 3.937579 24 C 4.495774 5.132695 4.497100 5.134552 1.895563 25 H 5.020934 5.780103 4.242722 4.689609 2.491094 26 H 4.241670 4.687036 5.025096 5.785067 2.490849 27 H 5.341208 5.889281 5.340568 5.888348 2.497252 28 C 4.981700 5.881427 3.596579 3.971296 1.890562 29 H 5.488973 6.485674 3.273269 3.363671 2.483412 30 H 5.714910 6.489427 4.680295 5.007719 2.499047 31 H 5.037373 5.952417 3.571540 3.929762 2.478312 32 C 3.595618 3.970510 4.981248 5.880986 1.890424 33 H 4.677464 5.003347 5.718006 6.493358 2.498929 34 H 3.260737 3.350812 5.483368 6.481352 2.483452 35 H 3.583373 3.943748 5.037895 5.950779 2.478026 11 12 13 14 15 11 P 0.000000 12 C 1.892872 0.000000 13 H 2.478148 1.095055 0.000000 14 H 2.501378 1.095509 1.785969 0.000000 15 H 2.490749 1.092938 1.771948 1.784699 0.000000 16 C 1.889453 2.907132 3.086528 3.053408 3.891169 17 H 2.478617 3.884172 4.124983 4.046758 4.788429 18 H 2.499670 3.006984 3.277644 2.746930 4.035603 19 H 2.478621 3.146939 2.930604 3.424720 4.160050 20 C 1.892592 2.934631 3.895131 2.991440 3.246105 21 H 2.500841 3.003766 3.978836 2.653104 3.423599 22 H 2.478558 3.898632 4.766135 3.979511 4.274715 23 H 2.490044 3.229216 4.263218 3.382431 3.165031 24 C 4.131311 4.144972 4.821688 4.819194 3.293584 25 H 3.900112 3.444009 4.055272 4.100724 2.457037 26 H 3.904936 4.138154 4.995583 4.643644 3.426341 27 H 5.226514 5.142015 5.784235 5.772596 4.210634 28 C 5.342601 5.441895 5.584028 6.433458 4.737216 29 H 5.205961 4.964012 4.965961 5.953698 4.228250 30 H 6.178344 6.194619 6.422531 7.116753 5.374536 31 H 5.796455 6.079980 6.105604 7.125245 5.507187 32 C 5.342551 6.180297 6.715198 7.007979 5.635688 33 H 6.174151 6.788628 7.335461 7.586505 6.104790 34 H 5.203030 6.218653 6.883855 6.934337 5.756471 35 H 5.803673 6.792060 7.217633 7.683704 6.344543 16 17 18 19 20 16 C 0.000000 17 H 1.094588 0.000000 18 H 1.095757 1.788469 0.000000 19 H 1.094565 1.771903 1.788569 0.000000 20 C 2.907173 3.142341 3.011136 3.884637 0.000000 21 H 3.038720 3.398083 2.735065 4.037432 1.095504 22 H 3.103299 2.942756 3.306449 4.137919 1.095016 23 H 3.890306 4.162212 4.032078 4.787189 1.092989 24 C 6.017639 6.486588 6.444127 6.488659 4.140022 25 H 5.729785 6.363868 6.067020 6.114439 4.126984 26 H 5.733745 6.114189 6.072625 6.369719 3.443369 27 H 7.112097 7.572993 7.519167 7.574638 5.138519 28 C 7.051810 7.483310 7.776653 7.128086 6.176835 29 H 6.850951 7.421511 7.513328 6.827384 6.214238 30 H 7.959967 8.391033 8.628219 8.106680 6.789031 31 H 7.371285 7.716398 8.198146 7.349406 6.785249 32 C 7.050623 7.126597 7.777232 7.479997 5.439617 33 H 7.955322 8.101326 8.623782 8.386713 6.183889 34 H 6.844317 6.817487 7.511133 7.411785 4.961852 35 H 7.378594 7.359165 8.207136 7.719278 6.087280 21 22 23 24 25 21 H 0.000000 22 H 1.786188 0.000000 23 H 1.784383 1.772144 0.000000 24 C 4.835635 4.793265 3.286008 0.000000 25 H 4.655890 4.966857 3.403541 1.093771 0.000000 26 H 4.121687 4.028342 2.455499 1.093763 1.778477 27 H 5.791287 5.756503 4.205107 1.095479 1.781092 28 C 7.020065 6.689862 5.635593 2.906878 3.148884 29 H 6.945897 6.862412 5.747818 3.114884 2.962597 30 H 7.606024 7.310111 6.108180 3.033786 3.396222 31 H 7.688769 7.190196 6.346187 3.886424 4.169623 32 C 6.442304 5.551680 4.752731 2.906737 3.886038 33 H 7.119647 6.381503 5.376636 3.026739 4.023176 34 H 5.962028 4.929714 4.250919 3.122776 4.160322 35 H 7.139957 6.085768 5.533841 3.885723 4.783471 26 27 28 29 30 26 H 0.000000 27 H 1.780998 0.000000 28 C 3.885663 2.996153 0.000000 29 H 4.154341 3.303319 1.095158 0.000000 30 H 4.027031 2.714760 1.095691 1.787177 0.000000 31 H 4.783972 4.014186 1.094093 1.773461 1.787810 32 C 3.145378 2.998625 2.921274 3.891473 2.987913 33 H 3.381904 2.709836 2.994200 3.982092 2.651573 34 H 2.967258 3.317911 3.892907 4.775270 3.981827 35 H 4.169222 4.012651 3.194582 4.229711 3.365757 31 32 33 34 35 31 H 0.000000 32 C 3.202610 0.000000 33 H 3.385805 1.095694 0.000000 34 H 4.234833 1.095123 1.787361 0.000000 35 H 3.092482 1.094151 1.787797 1.773331 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 0.006978 -0.698814 0.000094 2 6 0 -1.413222 -2.077395 0.000053 3 8 0 -2.256747 -2.920913 -0.000085 4 6 0 1.334866 -2.170334 -0.000189 5 8 0 2.096942 -3.087205 -0.000305 6 6 0 0.027572 -0.661764 -2.033709 7 8 0 0.050163 -0.636522 -3.221113 8 6 0 0.027957 -0.661893 2.034092 9 8 0 0.050501 -0.636910 3.221462 10 15 0 -1.960113 1.089812 0.000155 11 15 0 1.988191 1.070498 -0.000020 12 6 0 2.127510 2.257003 1.468231 13 1 0 2.307083 1.679206 2.380947 14 1 0 2.951299 2.963926 1.320679 15 1 0 1.194273 2.811710 1.594253 16 6 0 3.723318 0.322594 -0.002440 17 1 0 3.848346 -0.303960 -0.891215 18 1 0 4.487583 1.107812 0.001476 19 1 0 3.847340 -0.312078 0.880669 20 6 0 2.124023 2.259276 -1.466397 21 1 0 2.965605 2.947677 -1.332336 22 1 0 2.272358 1.682116 -2.385061 23 1 0 1.200808 2.834969 -1.570686 24 6 0 -1.683115 2.965027 -0.000997 25 1 0 -1.115666 3.259324 0.886541 26 1 0 -1.120670 3.258649 -0.891929 27 1 0 -2.643688 3.491685 0.001417 28 6 0 -3.148670 0.924302 1.461032 29 1 0 -2.636336 1.206630 2.386870 30 1 0 -4.026621 1.565069 1.322618 31 1 0 -3.468798 -0.117976 1.551652 32 6 0 -3.148805 0.922607 -1.460242 33 1 0 -4.020211 1.573725 -1.328933 34 1 0 -2.632739 1.190091 -2.388370 35 1 0 -3.479713 -0.117189 -1.540811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3495149 0.2930807 0.2506889 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1239.1118359076 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= 7503 NPrTT= 49294 LenC2= 7107 LenP2D= 28271. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -773.359846710 A.U. after 20 cycles Convg = 0.3662D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7107 LenP2D= 28271. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000585315 -0.000755070 0.000032277 2 6 -0.001318461 0.000832928 -0.000007441 3 8 0.000879318 0.000022405 0.000005711 4 6 -0.000683509 -0.001622675 0.000006891 5 8 0.000890314 0.001594504 -0.000002114 6 6 0.000116982 0.000223815 0.000127964 7 8 -0.000024500 -0.000038602 0.000356202 8 6 0.000103664 0.000231234 -0.000136549 9 8 -0.000022704 -0.000045338 -0.000351487 10 15 0.000021672 0.000512754 0.000006255 11 15 0.000683468 0.000507815 0.000022446 12 6 -0.000884145 -0.000239220 0.000648035 13 1 -0.000064273 -0.000067330 -0.000089444 14 1 0.000558566 -0.000280383 -0.000050255 15 1 0.000001857 0.001094681 -0.000419362 16 6 -0.001457065 -0.000906038 -0.000018737 17 1 0.000162366 0.000078110 -0.000007394 18 1 0.000430860 0.000195551 0.000003867 19 1 0.000166365 0.000077150 0.000006148 20 6 -0.000885029 -0.000154425 -0.000665611 21 1 0.000563659 -0.000269229 0.000042755 22 1 -0.000034046 -0.000103278 0.000113300 23 1 0.000001177 0.001097389 0.000394125 24 6 0.000437976 -0.000700507 -0.000000541 25 1 0.000316212 -0.000226877 0.000801295 26 1 0.000318928 -0.000230124 -0.000813349 27 1 -0.000279280 0.000613165 0.000005785 28 6 -0.000068575 -0.001261064 0.000909939 29 1 -0.000007626 -0.000106053 -0.000127977 30 1 0.000031104 0.000470957 -0.000072687 31 1 -0.000230888 0.000173827 -0.000336258 32 6 -0.000128691 -0.001286826 -0.000917185 33 1 0.000020292 0.000468439 0.000068554 34 1 0.000012789 -0.000073277 0.000137683 35 1 -0.000214091 0.000171590 0.000327158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622675 RMS 0.000533028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002915934 RMS 0.000475428 Search for a local minimum. Step number 9 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 8.95D-01 RLast= 5.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00230 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00239 0.02669 0.03012 Eigenvalues --- 0.03408 0.03554 0.05172 0.05510 0.05519 Eigenvalues --- 0.05526 0.05531 0.05582 0.05584 0.05669 Eigenvalues --- 0.05717 0.05733 0.05734 0.05762 0.06264 Eigenvalues --- 0.08220 0.09877 0.11647 0.12418 0.12655 Eigenvalues --- 0.13094 0.13166 0.13843 0.14088 0.14199 Eigenvalues --- 0.14518 0.14669 0.15257 0.15470 0.15471 Eigenvalues --- 0.15570 0.15576 0.15804 0.15973 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 0.16003 0.16011 0.16061 0.16194 Eigenvalues --- 0.19144 0.21211 0.21295 0.21296 0.21297 Eigenvalues --- 0.21299 0.21315 0.24014 0.24991 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25047 Eigenvalues --- 0.25337 0.27419 0.36996 0.37211 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 0.37231 0.37233 0.37606 0.37882 Eigenvalues --- 0.61931 0.62059 0.62337 1.001601000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.14268792D-04. Quartic linear search produced a step of 0.04724. Iteration 1 RMS(Cart)= 0.03752186 RMS(Int)= 0.00085479 Iteration 2 RMS(Cart)= 0.00088918 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74025 0.00046 -0.00007 0.00375 0.00368 3.74393 R2 3.74560 0.00002 -0.00010 0.00107 0.00097 3.74656 R3 3.84416 -0.00048 0.00001 -0.00441 -0.00440 3.83976 R4 3.84454 -0.00049 0.00001 -0.00444 -0.00443 3.84011 R5 5.02420 -0.00147 0.00071 -0.01414 -0.01343 5.01077 R6 5.01959 -0.00082 0.00039 -0.00794 -0.00755 5.01204 R7 2.25429 -0.00088 -0.00015 -0.00136 -0.00151 2.25278 R8 2.25299 -0.00167 -0.00002 -0.00199 -0.00201 2.25098 R9 2.24478 -0.00036 -0.00015 -0.00007 -0.00022 2.24457 R10 2.24470 -0.00035 -0.00015 -0.00006 -0.00021 2.24449 R11 3.58210 0.00032 0.00008 0.00159 0.00167 3.58376 R12 3.57264 0.00015 0.00017 0.00098 0.00116 3.57380 R13 3.57238 0.00018 0.00019 0.00116 0.00134 3.57373 R14 3.57701 0.00007 0.00014 0.00039 0.00053 3.57754 R15 3.57055 0.00026 0.00020 0.00165 0.00184 3.57239 R16 3.57648 0.00013 0.00016 0.00078 0.00094 3.57742 R17 2.06935 -0.00002 -0.00001 -0.00030 -0.00032 2.06904 R18 2.07021 0.00058 -0.00009 0.00129 0.00120 2.07141 R19 2.06535 0.00100 -0.00010 0.00268 0.00258 2.06793 R20 2.06847 -0.00008 0.00000 -0.00041 -0.00041 2.06806 R21 2.07068 0.00043 -0.00011 0.00081 0.00070 2.07138 R22 2.06843 -0.00009 0.00000 -0.00042 -0.00042 2.06801 R23 2.07020 0.00059 -0.00009 0.00130 0.00121 2.07141 R24 2.06928 -0.00004 -0.00001 -0.00034 -0.00034 2.06894 R25 2.06545 0.00103 -0.00011 0.00270 0.00259 2.06804 R26 2.06693 0.00087 -0.00018 0.00214 0.00195 2.06888 R27 2.06691 0.00088 -0.00018 0.00217 0.00198 2.06890 R28 2.07015 0.00067 -0.00012 0.00140 0.00128 2.07144 R29 2.06955 -0.00010 -0.00001 -0.00047 -0.00048 2.06907 R30 2.07056 0.00047 -0.00009 0.00096 0.00087 2.07143 R31 2.06754 0.00009 0.00006 0.00029 0.00035 2.06788 R32 2.07056 0.00047 -0.00009 0.00096 0.00087 2.07143 R33 2.06948 -0.00010 -0.00001 -0.00048 -0.00049 2.06900 R34 2.06765 0.00009 0.00005 0.00026 0.00031 2.06796 A1 1.53440 0.00286 -0.00015 0.01377 0.01362 1.54803 A2 1.59073 0.00006 -0.00017 -0.00057 -0.00073 1.59000 A3 1.59086 0.00005 -0.00018 -0.00065 -0.00083 1.59003 A4 1.50844 -0.00038 0.00027 0.00228 0.00256 1.51100 A5 1.57739 0.00007 -0.00003 0.00006 0.00003 1.57743 A6 1.57750 0.00007 -0.00004 0.00001 -0.00002 1.57749 A7 1.56562 0.00044 -0.00059 0.00276 0.00217 1.56779 A8 1.56606 -0.00012 0.00000 -0.00048 -0.00047 1.56559 A9 1.55107 -0.00008 0.00017 0.00048 0.00065 1.55172 A10 1.56619 -0.00011 0.00002 -0.00035 -0.00032 1.56587 A11 1.55106 -0.00007 0.00018 0.00054 0.00072 1.55178 A12 1.67472 -0.00292 0.00046 -0.01882 -0.01835 1.65636 A13 2.16206 -0.00070 0.00147 -0.00716 -0.00569 2.15637 A14 1.98916 -0.00023 0.00053 -0.00146 -0.00092 1.98824 A15 1.98855 -0.00023 0.00052 -0.00139 -0.00086 1.98769 A16 1.75071 0.00061 -0.00097 0.00565 0.00464 1.75535 A17 1.75068 0.00061 -0.00097 0.00571 0.00470 1.75538 A18 1.76592 0.00021 -0.00123 0.00097 -0.00029 1.76563 A19 2.06280 -0.00006 0.00131 0.00088 0.00219 2.06499 A20 2.00566 -0.00066 -0.00013 -0.00683 -0.00696 1.99870 A21 2.06230 -0.00004 0.00128 0.00101 0.00230 2.06460 A22 1.75333 0.00054 -0.00091 0.00493 0.00401 1.75734 A23 1.77418 -0.00012 -0.00124 -0.00368 -0.00496 1.76922 A24 1.75354 0.00053 -0.00089 0.00499 0.00409 1.75763 A25 1.90482 -0.00007 0.00048 0.00177 0.00225 1.90707 A26 1.93410 -0.00010 -0.00092 -0.00416 -0.00508 1.92901 A27 1.92275 -0.00031 0.00050 -0.00088 -0.00039 1.92236 A28 1.90650 0.00004 0.00013 0.00032 0.00046 1.90696 A29 1.88779 0.00035 -0.00017 0.00363 0.00346 1.89125 A30 1.90722 0.00010 -0.00001 -0.00048 -0.00050 1.90672 A31 1.90976 0.00009 0.00021 0.00121 0.00142 1.91119 A32 1.93569 -0.00034 -0.00048 -0.00396 -0.00443 1.93126 A33 1.90979 0.00010 0.00022 0.00125 0.00146 1.91125 A34 1.91073 0.00005 0.00011 0.00004 0.00015 1.91088 A35 1.88626 0.00007 -0.00017 0.00159 0.00141 1.88768 A36 1.91092 0.00005 0.00011 0.00001 0.00012 1.91104 A37 1.93374 -0.00009 -0.00092 -0.00404 -0.00496 1.92878 A38 1.90569 -0.00010 0.00052 0.00160 0.00212 1.90781 A39 1.92213 -0.00028 0.00048 -0.00072 -0.00025 1.92188 A40 1.90690 0.00004 0.00012 0.00010 0.00022 1.90712 A41 1.90666 0.00009 -0.00001 -0.00042 -0.00044 1.90622 A42 1.88809 0.00035 -0.00016 0.00367 0.00350 1.89158 A43 1.91931 -0.00020 0.00053 0.00002 0.00055 1.91985 A44 1.91900 -0.00021 0.00052 -0.00003 0.00049 1.91949 A45 1.92566 -0.00007 -0.00104 -0.00342 -0.00446 1.92119 A46 1.89859 0.00024 -0.00010 0.00212 0.00202 1.90061 A47 1.90051 0.00012 0.00005 0.00067 0.00072 1.90123 A48 1.90037 0.00013 0.00005 0.00072 0.00077 1.90114 A49 1.91408 -0.00008 0.00048 0.00156 0.00204 1.91611 A50 1.93364 -0.00008 -0.00064 -0.00277 -0.00342 1.93022 A51 1.90853 -0.00013 0.00015 -0.00105 -0.00090 1.90763 A52 1.90804 0.00009 0.00014 0.00116 0.00130 1.90933 A53 1.88857 0.00021 -0.00024 0.00184 0.00160 1.89016 A54 1.91041 0.00000 0.00012 -0.00063 -0.00051 1.90990 A55 1.93365 -0.00007 -0.00064 -0.00273 -0.00338 1.93027 A56 1.91432 -0.00009 0.00049 0.00151 0.00200 1.91631 A57 1.90828 -0.00013 0.00015 -0.00099 -0.00084 1.90743 A58 1.90837 0.00008 0.00013 0.00100 0.00114 1.90950 A59 1.91031 0.00000 0.00012 -0.00063 -0.00052 1.90979 A60 1.88833 0.00022 -0.00023 0.00195 0.00172 1.89005 A61 3.15646 -0.00006 -0.00093 -0.00429 -0.00522 3.15124 A62 3.18227 -0.00165 -0.00138 -0.01305 -0.01443 3.16783 A63 3.14610 0.00008 -0.00005 0.00009 0.00004 3.14615 A64 3.14604 0.00010 -0.00004 0.00017 0.00013 3.14617 A65 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 A66 3.14171 0.00000 0.00001 0.00004 0.00005 3.14176 A67 3.15345 0.00025 -0.00006 0.00067 0.00059 3.15405 A68 3.14148 0.00001 0.00000 0.00005 0.00005 3.14153 A69 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 A70 3.13121 0.00003 -0.00031 -0.00088 -0.00119 3.13003 A71 3.15164 -0.00003 0.00031 0.00088 0.00119 3.15282 D1 -3.14082 0.00000 0.00008 0.00073 0.00081 -3.14002 D2 1.00779 -0.00003 -0.00036 0.00045 0.00008 1.00787 D3 -1.00695 0.00003 0.00050 0.00120 0.00171 -1.00525 D4 -1.54976 0.00007 -0.00009 0.00018 0.00009 -1.54967 D5 2.59885 0.00004 -0.00053 -0.00010 -0.00064 2.59821 D6 0.58411 0.00010 0.00034 0.00064 0.00099 0.58510 D7 1.55118 -0.00006 0.00026 0.00138 0.00163 1.55281 D8 -0.58339 -0.00009 -0.00018 0.00109 0.00091 -0.58248 D9 -2.59814 -0.00003 0.00068 0.00184 0.00253 -2.59560 D10 0.00071 0.00000 0.00007 0.00074 0.00082 0.00153 D11 -2.13386 -0.00003 -0.00036 0.00046 0.00009 -2.13377 D12 2.13458 0.00003 0.00050 0.00121 0.00172 2.13630 D13 -2.06570 -0.00014 0.00041 -0.00090 -0.00048 -2.06618 D14 0.00125 0.00000 0.00009 0.00084 0.00093 0.00218 D15 2.06809 0.00014 -0.00023 0.00277 0.00253 2.07063 D16 2.63999 -0.00020 0.00043 -0.00090 -0.00047 2.63952 D17 -1.57625 -0.00006 0.00011 0.00083 0.00094 -1.57531 D18 0.49060 0.00007 -0.00021 0.00276 0.00254 0.49314 D19 -0.48810 -0.00007 0.00039 -0.00094 -0.00054 -0.48864 D20 1.57886 0.00006 0.00007 0.00079 0.00087 1.57972 D21 -2.63749 0.00020 -0.00025 0.00273 0.00247 -2.63501 D22 1.07601 -0.00014 0.00042 -0.00086 -0.00043 1.07558 D23 -3.14022 0.00000 0.00010 0.00088 0.00098 -3.13924 D24 -1.07338 0.00014 -0.00022 0.00281 0.00258 -1.07079 D25 -1.04275 -0.00002 -0.00020 -0.00090 -0.00110 -1.04384 D26 1.04739 0.00002 0.00033 0.00172 0.00205 1.04944 D27 -3.13945 0.00000 0.00006 0.00043 0.00049 -3.13896 D28 1.19612 -0.00027 0.00070 -0.00280 -0.00211 1.19401 D29 -2.99693 -0.00023 0.00122 -0.00018 0.00103 -2.99590 D30 -0.90059 -0.00025 0.00096 -0.00147 -0.00053 -0.90111 D31 3.00247 0.00023 -0.00108 0.00083 -0.00023 3.00223 D32 -1.19058 0.00027 -0.00056 0.00345 0.00291 -1.18767 D33 0.90576 0.00025 -0.00082 0.00216 0.00135 0.90711 D34 1.20296 -0.00019 -0.00365 -0.05338 -0.05703 1.14593 D35 -2.97243 -0.00018 -0.00357 -0.05270 -0.05628 -3.02871 D36 -0.86530 -0.00032 -0.00373 -0.05592 -0.05965 -0.92495 D37 -1.14448 0.00039 -0.00513 -0.04763 -0.05275 -1.19723 D38 0.96331 0.00039 -0.00505 -0.04694 -0.05199 0.91131 D39 3.07044 0.00026 -0.00522 -0.05016 -0.05537 3.01507 D40 -2.93844 -0.00045 -0.00354 -0.05519 -0.05874 -2.99718 D41 -0.83065 -0.00044 -0.00347 -0.05451 -0.05798 -0.88863 D42 1.27648 -0.00058 -0.00363 -0.05773 -0.06136 1.21512 D43 2.98626 0.00017 0.00319 0.04662 0.04982 3.03607 D44 -1.18856 0.00017 0.00327 0.04710 0.05037 -1.13819 D45 0.87941 0.00031 0.00336 0.04978 0.05314 0.93255 D46 -0.94993 -0.00040 0.00467 0.04096 0.04563 -0.90430 D47 1.15844 -0.00041 0.00475 0.04144 0.04618 1.20462 D48 -3.05677 -0.00027 0.00484 0.04412 0.04895 -3.00782 D49 0.84405 0.00043 0.00308 0.04847 0.05157 0.89562 D50 2.95242 0.00043 0.00316 0.04896 0.05212 3.00454 D51 -1.26279 0.00057 0.00325 0.05163 0.05489 -1.20790 D52 1.09142 -0.00017 -0.00432 -0.06376 -0.06807 1.02335 D53 -3.09161 -0.00022 -0.00441 -0.06482 -0.06923 3.12235 D54 -0.97882 -0.00037 -0.00470 -0.06874 -0.07344 -1.05226 D55 -1.10424 0.00030 -0.00424 -0.05940 -0.06363 -1.16787 D56 0.99592 0.00024 -0.00433 -0.06046 -0.06479 0.93112 D57 3.10870 0.00009 -0.00462 -0.06438 -0.06900 3.03970 D58 -2.90378 -0.00037 -0.00273 -0.06502 -0.06775 -2.97153 D59 -0.80363 -0.00042 -0.00282 -0.06607 -0.06891 -0.87253 D60 1.30916 -0.00057 -0.00311 -0.07000 -0.07311 1.23604 D61 1.03572 0.00010 0.00005 0.00184 0.00189 1.03762 D62 -3.13782 0.00001 0.00003 0.00016 0.00019 -3.13764 D63 -1.02794 -0.00009 0.00000 -0.00153 -0.00153 -1.02947 D64 -3.01375 0.00003 0.00094 0.00248 0.00342 -3.01033 D65 -0.90412 -0.00006 0.00092 0.00080 0.00171 -0.90240 D66 1.20577 -0.00016 0.00089 -0.00089 -0.00001 1.20576 D67 -1.19751 0.00016 -0.00082 0.00099 0.00018 -1.19734 D68 0.91212 0.00006 -0.00084 -0.00069 -0.00153 0.91059 D69 3.02201 -0.00004 -0.00087 -0.00239 -0.00325 3.01876 D70 3.11954 0.00020 0.00387 0.05497 0.05883 -3.10482 D71 -1.06266 0.00013 0.00378 0.05360 0.05736 -1.00529 D72 1.00810 0.00033 0.00417 0.05862 0.06279 1.07089 D73 0.83125 0.00041 0.00226 0.05630 0.05857 0.88982 D74 2.93224 0.00034 0.00217 0.05493 0.05711 2.98935 D75 -1.28018 0.00054 0.00256 0.05996 0.06253 -1.21766 D76 -0.96813 -0.00026 0.00379 0.05073 0.05452 -0.91361 D77 1.13287 -0.00033 0.00370 0.04936 0.05305 1.18592 D78 -3.07956 -0.00013 0.00409 0.05439 0.05847 -3.02109 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.140186 0.001800 NO RMS Displacement 0.037526 0.001200 NO Predicted change in Energy=-2.880563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.193070 0.130702 0.000654 2 6 0 -2.173765 0.175483 0.000127 3 8 0 -3.365786 0.190933 -0.000245 4 6 0 -0.282999 -1.849853 0.001646 5 8 0 -0.368234 -3.037965 0.002276 6 6 0 -0.153269 0.141366 -2.030843 7 8 0 -0.118920 0.142560 -3.218119 8 6 0 -0.154232 0.143565 2.032339 9 8 0 -0.120764 0.146010 3.219599 10 15 0 -0.291661 2.780451 -0.001176 11 15 0 2.456082 0.002444 0.001272 12 6 0 3.391005 0.751114 1.467368 13 1 0 3.064547 0.262867 2.391391 14 1 0 4.471363 0.610668 1.346406 15 1 0 3.172943 1.820513 1.546945 16 6 0 3.156457 -1.753457 -0.001432 17 1 0 2.805082 -2.285592 -0.890824 18 1 0 4.252374 -1.732567 0.003003 19 1 0 2.797865 -2.291263 0.881610 20 6 0 3.391261 0.756294 -1.461923 21 1 0 4.470371 0.599873 -1.349728 22 1 0 3.052351 0.284563 -2.389970 23 1 0 3.187600 1.829623 -1.526046 24 6 0 1.248762 3.886613 -0.004036 25 1 0 1.855860 3.685420 0.884532 26 1 0 1.850332 3.687878 -0.896914 27 1 0 0.953889 4.942361 -0.001719 28 6 0 -1.242479 3.513339 1.460112 29 1 0 -0.713077 3.295565 2.393449 30 1 0 -1.348117 4.598422 1.346153 31 1 0 -2.234549 3.054571 1.512745 32 6 0 -1.245749 3.510241 -1.461831 33 1 0 -1.345002 4.596504 -1.353521 34 1 0 -0.722542 3.284154 -2.396642 35 1 0 -2.240599 3.056595 -1.506658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981201 0.000000 3 O 3.173288 1.192121 0.000000 4 C 1.982596 2.770737 3.697078 0.000000 5 O 3.173505 3.685945 4.405804 1.191166 0.000000 6 C 2.031915 2.865032 3.800796 2.848297 3.779938 7 O 3.219649 3.818452 4.571563 3.789923 4.533083 8 C 2.032096 2.865208 3.801016 2.848510 3.780091 9 O 3.219793 3.818466 4.571607 3.790121 4.533223 10 P 2.651583 3.213748 4.019433 4.630313 5.818920 11 P 2.652255 4.633080 5.824919 3.306595 4.149801 12 C 3.921958 5.783668 6.936996 4.734098 5.534934 13 H 4.042914 5.758966 6.861070 4.623909 5.327978 14 H 4.878355 6.794084 7.963074 5.519647 6.208132 15 H 4.071427 5.803969 6.914066 5.272862 6.207314 16 C 3.843096 5.668516 6.805902 3.440808 3.751456 17 H 3.952483 5.624909 6.708645 3.243858 3.381364 18 H 4.820140 6.703427 7.857241 4.536890 4.801467 19 H 3.948125 5.619516 6.702952 3.234333 3.369714 20 C 3.921470 5.783118 6.936413 4.736479 5.538419 21 H 4.877636 6.793140 7.962015 5.515605 6.202731 22 H 4.033797 5.747761 6.849236 4.626027 5.335020 23 H 4.079960 5.814604 6.925333 5.283696 6.218773 24 C 4.023154 5.048386 5.912031 5.937455 7.110872 25 H 4.197067 5.416614 6.345065 5.999454 7.136447 26 H 4.199359 5.416176 6.343542 6.002081 7.139155 27 H 4.946472 5.701347 6.421500 6.903918 8.089106 28 C 3.830602 3.760337 4.204694 5.640173 6.768248 29 H 4.001529 4.194820 4.733432 5.690432 6.778660 30 H 4.806768 4.696368 5.030878 6.672512 7.815406 31 H 3.873379 3.252823 3.430635 5.490478 6.548561 32 C 3.829919 3.757546 4.201023 5.639083 6.767026 33 H 4.806675 4.697301 5.032293 6.672319 7.815202 34 H 3.996452 4.185020 4.722020 5.683574 6.771228 35 H 3.876237 3.252027 3.427440 5.493670 6.551816 6 7 8 9 10 6 C 0.000000 7 O 1.187773 0.000000 8 C 4.063182 5.250576 0.000000 9 O 5.250545 6.437719 1.187735 0.000000 10 P 3.332187 4.163776 3.332752 4.164478 0.000000 11 P 3.310213 4.124894 3.310421 4.125333 3.907355 12 C 5.017086 5.885890 3.641018 3.971018 4.453858 13 H 5.470398 6.451011 3.240939 3.293294 4.829776 14 H 5.745718 6.490355 4.699449 4.981204 5.404658 15 H 5.165636 6.029737 3.757373 4.055889 3.914286 16 C 4.320087 4.966895 4.323838 4.972242 5.696124 17 H 3.992694 4.456682 4.816972 5.600789 6.003839 18 H 5.201716 5.744558 5.201562 5.744552 6.404342 19 H 4.807209 5.589178 3.995929 4.463731 6.003896 20 C 3.642184 3.972690 5.015558 5.884166 4.449147 21 H 4.695976 4.976104 5.747481 6.493324 5.408369 22 H 3.228851 3.280695 5.464327 6.446326 4.808140 23 H 3.777094 4.079506 5.164565 6.025029 3.915937 24 C 4.483360 5.120431 4.486159 5.124406 1.896446 25 H 5.009623 5.769173 4.231154 4.678355 2.493049 26 H 4.228233 4.672818 5.016069 5.777173 2.492771 27 H 5.328480 5.876584 5.328580 5.876798 2.495046 28 C 4.974268 5.874553 3.587075 3.961433 1.891175 29 H 5.462300 6.464067 3.221461 3.309540 2.485390 30 H 5.718139 6.496015 4.662828 4.983991 2.497281 31 H 5.037411 5.944474 3.615475 3.980097 2.478288 32 C 3.587005 3.961763 4.973443 5.873622 1.891135 33 H 4.661249 4.981728 5.719322 6.497622 2.497282 34 H 3.214809 3.302847 5.459134 6.461598 2.485485 35 H 3.623573 3.990266 5.036186 5.941609 2.478123 11 12 13 14 15 11 P 0.000000 12 C 1.893152 0.000000 13 H 2.480064 1.094888 0.000000 14 H 2.498135 1.096144 1.786643 0.000000 15 H 2.491660 1.094303 1.775134 1.786012 0.000000 16 C 1.890428 2.912947 3.130433 3.022372 3.894998 17 H 2.480473 3.889210 4.163520 4.021195 4.789378 18 H 2.497385 3.009151 3.331229 2.709877 4.021605 19 H 2.480504 3.154519 2.978950 3.381987 4.182112 20 C 1.893090 2.929295 3.898493 3.012397 3.198986 21 H 2.497895 3.020585 4.010722 2.696156 3.400588 22 H 2.480558 3.900181 4.781426 4.010043 4.227646 23 H 2.491265 3.188272 4.220922 3.374148 3.073040 24 C 4.067483 4.072541 4.708150 4.789642 3.221301 25 H 3.834674 3.362517 3.930066 4.063039 2.377263 26 H 3.841366 4.072847 4.900813 4.622933 3.347954 27 H 5.163272 5.065995 5.663879 5.740526 4.131404 28 C 5.304145 5.394360 5.475703 6.409870 4.729604 29 H 5.158559 4.916844 4.844348 5.931560 4.241875 30 H 6.115852 6.105387 6.273847 7.054682 5.310092 31 H 5.796728 6.079049 6.053598 7.139300 5.546624 32 C 5.305551 6.139420 6.631094 6.998506 5.606492 33 H 6.114663 6.721176 7.228340 7.550272 6.044060 34 H 5.159774 6.186124 6.811423 6.937909 5.733143 35 H 5.801768 6.773111 7.151523 7.692397 6.337099 16 17 18 19 20 16 C 0.000000 17 H 1.094372 0.000000 18 H 1.096126 1.788692 0.000000 19 H 1.094343 1.772457 1.788767 0.000000 20 C 2.913249 3.150053 3.013628 3.889971 0.000000 21 H 3.013708 3.362988 2.705121 4.016816 1.096144 22 H 3.141572 2.985679 3.351893 4.171676 1.094834 23 H 3.894082 4.181485 4.020066 4.788570 1.094360 24 C 5.953964 6.426868 6.371571 6.430416 4.063820 25 H 5.661967 6.301261 5.989571 6.050465 4.055007 26 H 5.667095 6.049291 5.996739 6.309603 3.359744 27 H 7.048779 7.514036 7.445448 7.517037 5.059262 28 C 7.016116 7.452332 7.735381 7.095947 6.132792 29 H 6.797159 7.369750 7.460030 6.769419 6.177166 30 H 7.902755 8.345225 8.558678 8.054361 6.716319 31 H 7.380570 7.726084 8.202207 7.368954 6.766127 32 C 7.015604 7.094150 7.737063 7.449831 5.393152 33 H 7.900208 8.049878 8.557332 8.342691 6.098455 34 H 6.794203 6.762669 7.461607 7.363795 4.918043 35 H 7.384478 7.374084 8.208158 7.725900 6.083686 21 22 23 24 25 21 H 0.000000 22 H 1.786701 0.000000 23 H 1.785741 1.775350 0.000000 24 C 4.795029 4.681921 3.210423 0.000000 25 H 4.620410 4.870296 3.320904 1.094805 0.000000 26 H 4.074974 3.905972 2.374280 1.094812 1.781456 27 H 5.748041 5.639359 4.123370 1.096157 1.782945 28 C 7.001438 6.610121 5.601575 2.913648 3.156043 29 H 6.938751 6.791589 5.720727 3.153742 3.004706 30 H 7.557180 7.206394 6.040572 3.012219 3.363352 31 H 7.692545 7.131301 6.335176 3.889264 4.186176 32 C 6.415359 5.453449 4.741644 2.913659 3.893081 33 H 7.056319 6.245301 5.313180 3.008766 4.010545 34 H 5.938664 4.821557 4.261785 3.158094 4.192287 35 H 7.148232 6.039845 5.565176 3.888759 4.784786 26 27 28 29 30 26 H 0.000000 27 H 1.782895 0.000000 28 C 3.892495 3.000514 0.000000 29 H 4.189447 3.350753 1.094902 0.000000 30 H 4.011299 2.689663 1.096152 1.788167 0.000000 31 H 4.784746 4.002935 1.094277 1.774428 1.788012 32 C 3.152206 3.003548 2.921946 3.897821 3.013203 33 H 3.353245 2.689217 3.016668 4.016411 2.699677 34 H 3.005305 3.360911 3.898385 4.790114 4.015863 35 H 4.184020 4.003212 3.163318 4.195386 3.363373 31 32 33 34 35 31 H 0.000000 32 C 3.167564 0.000000 33 H 3.374068 1.096152 0.000000 34 H 4.197878 1.094866 1.788245 0.000000 35 H 3.019409 1.094318 1.787977 1.774360 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 0.003577 -0.709341 0.000008 2 6 0 -1.431334 -2.075427 -0.000167 3 8 0 -2.286775 -2.905712 -0.000336 4 6 0 1.337577 -2.176015 -0.000531 5 8 0 2.115661 -3.077935 -0.000814 6 6 0 0.022901 -0.672805 -2.031486 7 8 0 0.045606 -0.647196 -3.218766 8 6 0 0.023364 -0.673712 2.031696 9 8 0 0.046139 -0.648883 3.218953 10 15 0 -1.936251 1.098409 0.000261 11 15 0 1.970996 1.069344 0.000102 12 6 0 2.106005 2.258919 1.466631 13 1 0 2.219889 1.682205 2.390326 14 1 0 2.970465 2.921896 1.345386 15 1 0 1.196867 2.862654 1.547078 16 6 0 3.706375 0.319570 -0.004084 17 1 0 3.832375 -0.305024 -0.893835 18 1 0 4.468085 1.107778 0.000192 19 1 0 3.832441 -0.314914 0.878595 20 6 0 2.100585 2.264058 -1.462655 21 1 0 2.975590 2.914732 -1.350755 22 1 0 2.192764 1.691072 -2.391015 23 1 0 1.198783 2.880803 -1.525908 24 6 0 -1.625514 2.969222 -0.001983 25 1 0 -1.052814 3.254728 0.886330 26 1 0 -1.059648 3.253351 -0.895112 27 1 0 -2.579488 3.509113 0.001204 28 6 0 -3.126141 0.946002 1.462272 29 1 0 -2.596757 1.164909 2.395354 30 1 0 -3.966823 1.640274 1.349176 31 1 0 -3.505220 -0.079177 1.514706 32 6 0 -3.128211 0.942784 -1.459672 33 1 0 -3.965055 1.642300 -1.350499 34 1 0 -2.598590 1.152251 -2.394743 35 1 0 -3.512939 -0.080685 -1.504693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3491201 0.2954146 0.2519357 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1240.6450362717 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= 7503 NPrTT= 49294 LenC2= 7116 LenP2D= 28306. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360161653 A.U. after 15 cycles Convg = 0.4727D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7116 LenP2D= 28306. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000243880 0.000444838 0.000025378 2 6 0.000357127 -0.000050337 -0.000003742 3 8 -0.000307961 0.000181009 0.000002959 4 6 -0.000299319 0.000137889 0.000008779 5 8 0.000316437 -0.000188183 -0.000002027 6 6 0.000165673 -0.000063873 -0.000025849 7 8 -0.000043191 0.000039190 -0.000251129 8 6 0.000148170 -0.000058986 0.000003456 9 8 -0.000038489 0.000035509 0.000261902 10 15 -0.000324323 -0.000110462 0.000004683 11 15 0.000002314 0.000055678 -0.000004990 12 6 -0.000449868 -0.000165892 0.000285446 13 1 -0.000012969 -0.000012366 -0.000080929 14 1 0.000259954 0.000047636 0.000203637 15 1 0.000137012 0.000030441 -0.000354085 16 6 -0.000452290 -0.000054923 -0.000017480 17 1 0.000011053 0.000125100 -0.000049627 18 1 0.000298944 -0.000142252 -0.000001803 19 1 0.000018523 0.000125801 0.000053052 20 6 -0.000411687 -0.000096316 -0.000264991 21 1 0.000265343 0.000056789 -0.000200712 22 1 -0.000011434 -0.000046552 0.000088236 23 1 0.000123549 -0.000000382 0.000324938 24 6 0.000075345 -0.000276847 -0.000013128 25 1 -0.000183890 -0.000024333 0.000115209 26 1 -0.000182972 -0.000023916 -0.000111264 27 1 0.000185330 0.000303742 -0.000000557 28 6 0.000202573 -0.000382522 0.000159389 29 1 0.000056123 -0.000046852 -0.000171930 30 1 -0.000163397 0.000279329 0.000208451 31 1 -0.000035010 0.000011856 -0.000274389 32 6 0.000161192 -0.000386818 -0.000150169 33 1 -0.000168353 0.000279617 -0.000208273 34 1 0.000078005 -0.000034471 0.000172986 35 1 -0.000021394 0.000011862 0.000268571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452290 RMS 0.000188549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001087216 RMS 0.000196017 Search for a local minimum. Step number 10 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.09D+00 RLast= 3.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00230 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00242 0.02690 0.03015 Eigenvalues --- 0.03420 0.03560 0.05192 0.05546 0.05547 Eigenvalues --- 0.05552 0.05553 0.05575 0.05614 0.05664 Eigenvalues --- 0.05704 0.05730 0.05730 0.05754 0.05948 Eigenvalues --- 0.08151 0.10018 0.11349 0.12484 0.12901 Eigenvalues --- 0.13173 0.13378 0.13782 0.14145 0.14177 Eigenvalues --- 0.14468 0.14607 0.15371 0.15416 0.15471 Eigenvalues --- 0.15525 0.15779 0.15832 0.15959 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16023 0.16113 0.16353 Eigenvalues --- 0.19700 0.21242 0.21296 0.21296 0.21298 Eigenvalues --- 0.21298 0.21316 0.23815 0.24864 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25004 Eigenvalues --- 0.25309 0.28682 0.36980 0.37187 0.37215 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37281 0.38217 Eigenvalues --- 0.61931 0.62069 0.62336 1.006241000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.67464310D-05. Quartic linear search produced a step of 0.27980. Iteration 1 RMS(Cart)= 0.02032338 RMS(Int)= 0.00040373 Iteration 2 RMS(Cart)= 0.00041779 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74393 -0.00005 0.00103 -0.00058 0.00045 3.74438 R2 3.74656 0.00005 0.00027 0.00015 0.00042 3.74698 R3 3.83976 0.00028 -0.00123 0.00315 0.00192 3.84168 R4 3.84011 0.00027 -0.00124 0.00305 0.00181 3.84192 R5 5.01077 -0.00038 -0.00376 -0.00305 -0.00681 5.00396 R6 5.01204 -0.00022 -0.00211 -0.00231 -0.00442 5.00762 R7 2.25278 0.00031 -0.00042 0.00081 0.00039 2.25317 R8 2.25098 0.00016 -0.00056 0.00037 -0.00019 2.25079 R9 2.24457 0.00025 -0.00006 0.00036 0.00030 2.24486 R10 2.24449 0.00026 -0.00006 0.00038 0.00032 2.24481 R11 3.58376 -0.00010 0.00047 -0.00093 -0.00046 3.58330 R12 3.57380 -0.00014 0.00032 -0.00107 -0.00074 3.57306 R13 3.57373 -0.00014 0.00038 -0.00106 -0.00068 3.57305 R14 3.57754 -0.00003 0.00015 -0.00033 -0.00019 3.57735 R15 3.57239 -0.00009 0.00052 -0.00089 -0.00037 3.57202 R16 3.57742 -0.00001 0.00026 -0.00027 -0.00001 3.57742 R17 2.06904 -0.00006 -0.00009 -0.00027 -0.00035 2.06868 R18 2.07141 0.00023 0.00034 0.00050 0.00084 2.07225 R19 2.06793 -0.00002 0.00072 -0.00054 0.00018 2.06811 R20 2.06806 -0.00002 -0.00011 -0.00017 -0.00028 2.06778 R21 2.07138 0.00030 0.00020 0.00077 0.00097 2.07235 R22 2.06801 -0.00002 -0.00012 -0.00017 -0.00029 2.06772 R23 2.07141 0.00023 0.00034 0.00052 0.00086 2.07227 R24 2.06894 -0.00005 -0.00010 -0.00024 -0.00033 2.06860 R25 2.06804 -0.00004 0.00072 -0.00061 0.00011 2.06815 R26 2.06888 0.00000 0.00055 -0.00041 0.00013 2.06902 R27 2.06890 0.00000 0.00055 -0.00042 0.00013 2.06903 R28 2.07144 0.00024 0.00036 0.00056 0.00092 2.07235 R29 2.06907 -0.00011 -0.00014 -0.00044 -0.00057 2.06849 R30 2.07143 0.00027 0.00024 0.00068 0.00093 2.07235 R31 2.06788 0.00001 0.00010 -0.00014 -0.00004 2.06784 R32 2.07143 0.00027 0.00024 0.00069 0.00093 2.07236 R33 2.06900 -0.00010 -0.00014 -0.00041 -0.00055 2.06845 R34 2.06796 0.00000 0.00009 -0.00017 -0.00008 2.06788 A1 1.54803 0.00021 0.00381 -0.00124 0.00258 1.55060 A2 1.59000 0.00006 -0.00020 0.00107 0.00086 1.59086 A3 1.59003 0.00006 -0.00023 0.00102 0.00079 1.59082 A4 1.51100 -0.00070 0.00072 -0.00497 -0.00426 1.50674 A5 1.57743 0.00000 0.00001 0.00018 0.00018 1.57761 A6 1.57749 -0.00001 0.00000 0.00012 0.00012 1.57760 A7 1.56779 -0.00059 0.00061 -0.00401 -0.00340 1.56439 A8 1.56559 0.00003 -0.00013 0.00011 -0.00001 1.56558 A9 1.55172 -0.00006 0.00018 -0.00106 -0.00088 1.55084 A10 1.56587 0.00002 -0.00009 0.00001 -0.00008 1.56579 A11 1.55178 -0.00005 0.00020 -0.00095 -0.00075 1.55103 A12 1.65636 0.00109 -0.00514 0.01022 0.00508 1.66145 A13 2.15637 -0.00004 -0.00159 0.00007 -0.00152 2.15485 A14 1.98824 -0.00017 -0.00026 -0.00282 -0.00307 1.98517 A15 1.98769 -0.00015 -0.00024 -0.00268 -0.00292 1.98478 A16 1.75535 0.00015 0.00130 0.00203 0.00332 1.75867 A17 1.75538 0.00014 0.00132 0.00195 0.00325 1.75864 A18 1.76563 0.00016 -0.00008 0.00269 0.00260 1.76823 A19 2.06499 -0.00004 0.00061 -0.00114 -0.00052 2.06447 A20 1.99870 -0.00024 -0.00195 -0.00290 -0.00484 1.99386 A21 2.06460 0.00000 0.00064 -0.00082 -0.00017 2.06443 A22 1.75734 0.00016 0.00112 0.00142 0.00254 1.75988 A23 1.76922 0.00006 -0.00139 0.00327 0.00188 1.77110 A24 1.75763 0.00013 0.00114 0.00114 0.00228 1.75991 A25 1.90707 -0.00006 0.00063 -0.00037 0.00025 1.90732 A26 1.92901 0.00039 -0.00142 0.00353 0.00211 1.93112 A27 1.92236 -0.00035 -0.00011 -0.00305 -0.00316 1.91921 A28 1.90696 -0.00011 0.00013 -0.00030 -0.00017 1.90679 A29 1.89125 0.00023 0.00097 0.00175 0.00272 1.89397 A30 1.90672 -0.00010 -0.00014 -0.00158 -0.00172 1.90500 A31 1.91119 -0.00017 0.00040 -0.00145 -0.00105 1.91014 A32 1.93126 0.00027 -0.00124 0.00248 0.00124 1.93250 A33 1.91125 -0.00017 0.00041 -0.00142 -0.00101 1.91024 A34 1.91088 -0.00004 0.00004 -0.00032 -0.00028 1.91060 A35 1.88768 0.00016 0.00040 0.00102 0.00141 1.88909 A36 1.91104 -0.00004 0.00003 -0.00034 -0.00030 1.91073 A37 1.92878 0.00040 -0.00139 0.00361 0.00222 1.93099 A38 1.90781 -0.00010 0.00059 -0.00078 -0.00019 1.90762 A39 1.92188 -0.00032 -0.00007 -0.00280 -0.00287 1.91901 A40 1.90712 -0.00010 0.00006 -0.00033 -0.00027 1.90685 A41 1.90622 -0.00010 -0.00012 -0.00142 -0.00154 1.90467 A42 1.89158 0.00023 0.00098 0.00170 0.00268 1.89426 A43 1.91985 -0.00027 0.00015 -0.00224 -0.00209 1.91776 A44 1.91949 -0.00027 0.00014 -0.00219 -0.00205 1.91744 A45 1.92119 0.00045 -0.00125 0.00409 0.00284 1.92403 A46 1.90061 0.00026 0.00056 0.00152 0.00209 1.90269 A47 1.90123 -0.00009 0.00020 -0.00059 -0.00039 1.90084 A48 1.90114 -0.00009 0.00022 -0.00059 -0.00037 1.90077 A49 1.91611 -0.00023 0.00057 -0.00203 -0.00146 1.91465 A50 1.93022 0.00049 -0.00096 0.00442 0.00347 1.93369 A51 1.90763 -0.00035 -0.00025 -0.00285 -0.00311 1.90453 A52 1.90933 -0.00007 0.00036 -0.00001 0.00035 1.90969 A53 1.89016 0.00024 0.00045 0.00128 0.00173 1.89189 A54 1.90990 -0.00009 -0.00014 -0.00088 -0.00102 1.90888 A55 1.93027 0.00049 -0.00094 0.00443 0.00349 1.93376 A56 1.91631 -0.00025 0.00056 -0.00219 -0.00163 1.91468 A57 1.90743 -0.00034 -0.00024 -0.00277 -0.00301 1.90443 A58 1.90950 -0.00007 0.00032 -0.00007 0.00025 1.90975 A59 1.90979 -0.00009 -0.00015 -0.00083 -0.00098 1.90881 A60 1.89005 0.00025 0.00048 0.00136 0.00184 1.89189 A61 3.15124 -0.00040 -0.00146 -0.00092 -0.00238 3.14886 A62 3.16783 -0.00074 -0.00404 -0.00168 -0.00572 3.16212 A63 3.14615 -0.00009 0.00001 -0.00041 -0.00040 3.14575 A64 3.14617 -0.00008 0.00004 -0.00037 -0.00034 3.14583 A65 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 A66 3.14176 -0.00001 0.00001 -0.00008 -0.00006 3.14170 A67 3.15405 -0.00001 0.00017 0.00020 0.00037 3.15441 A68 3.14153 0.00001 0.00001 0.00002 0.00004 3.14156 A69 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 A70 3.13003 0.00009 -0.00033 0.00069 0.00035 3.13038 A71 3.15282 -0.00008 0.00033 -0.00065 -0.00031 3.15251 D1 -3.14002 0.00000 0.00023 0.00040 0.00062 -3.13939 D2 1.00787 -0.00001 0.00002 0.00023 0.00025 1.00812 D3 -1.00525 0.00001 0.00048 0.00058 0.00106 -1.00419 D4 -1.54967 0.00007 0.00002 0.00149 0.00151 -1.54816 D5 2.59821 0.00006 -0.00018 0.00132 0.00114 2.59936 D6 0.58510 0.00007 0.00028 0.00167 0.00195 0.58704 D7 1.55281 -0.00006 0.00046 -0.00066 -0.00020 1.55261 D8 -0.58248 -0.00007 0.00025 -0.00082 -0.00057 -0.58306 D9 -2.59560 -0.00006 0.00071 -0.00047 0.00024 -2.59537 D10 0.00153 0.00000 0.00023 0.00037 0.00060 0.00212 D11 -2.13377 -0.00001 0.00003 0.00020 0.00022 -2.13355 D12 2.13630 0.00000 0.00048 0.00055 0.00103 2.13733 D13 -2.06618 0.00002 -0.00013 0.00020 0.00007 -2.06612 D14 0.00218 0.00001 0.00026 -0.00123 -0.00097 0.00121 D15 2.07063 -0.00003 0.00071 -0.00279 -0.00208 2.06854 D16 2.63952 0.00002 -0.00013 -0.00005 -0.00019 2.63933 D17 -1.57531 0.00000 0.00026 -0.00148 -0.00122 -1.57653 D18 0.49314 -0.00003 0.00071 -0.00305 -0.00234 0.49080 D19 -0.48864 0.00003 -0.00015 0.00040 0.00025 -0.48839 D20 1.57972 0.00001 0.00024 -0.00103 -0.00078 1.57894 D21 -2.63501 -0.00002 0.00069 -0.00259 -0.00190 -2.63691 D22 1.07558 0.00002 -0.00012 0.00013 0.00001 1.07559 D23 -3.13924 0.00000 0.00027 -0.00130 -0.00103 -3.14027 D24 -1.07079 -0.00003 0.00072 -0.00287 -0.00214 -1.07294 D25 -1.04384 0.00001 -0.00031 0.00012 -0.00019 -1.04403 D26 1.04944 -0.00001 0.00057 -0.00079 -0.00021 1.04922 D27 -3.13896 0.00000 0.00014 -0.00032 -0.00018 -3.13914 D28 1.19401 -0.00011 -0.00059 -0.00182 -0.00242 1.19159 D29 -2.99590 -0.00013 0.00029 -0.00272 -0.00244 -2.99834 D30 -0.90111 -0.00012 -0.00015 -0.00225 -0.00240 -0.90352 D31 3.00223 0.00012 -0.00007 0.00194 0.00188 3.00411 D32 -1.18767 0.00011 0.00081 0.00104 0.00186 -1.18581 D33 0.90711 0.00012 0.00038 0.00151 0.00189 0.90900 D34 1.14593 -0.00004 -0.01596 -0.01221 -0.02817 1.11776 D35 -3.02871 0.00003 -0.01575 -0.01071 -0.02645 -3.05516 D36 -0.92495 0.00001 -0.01669 -0.01085 -0.02754 -0.95249 D37 -1.19723 0.00001 -0.01476 -0.01198 -0.02674 -1.22397 D38 0.91131 0.00008 -0.01455 -0.01047 -0.02502 0.88630 D39 3.01507 0.00006 -0.01549 -0.01062 -0.02611 2.98896 D40 -2.99718 -0.00021 -0.01643 -0.01516 -0.03159 -3.02877 D41 -0.88863 -0.00013 -0.01622 -0.01365 -0.02988 -0.91851 D42 1.21512 -0.00016 -0.01717 -0.01379 -0.03096 1.18416 D43 3.03607 -0.00004 0.01394 0.00785 0.02179 3.05787 D44 -1.13819 0.00003 0.01409 0.00919 0.02328 -1.11491 D45 0.93255 -0.00002 0.01487 0.00788 0.02275 0.95530 D46 -0.90430 -0.00009 0.01277 0.00765 0.02041 -0.88389 D47 1.20462 -0.00002 0.01292 0.00898 0.02190 1.22652 D48 -3.00782 -0.00007 0.01370 0.00768 0.02137 -2.98645 D49 0.89562 0.00014 0.01443 0.01090 0.02533 0.92095 D50 3.00454 0.00020 0.01458 0.01223 0.02682 3.03135 D51 -1.20790 0.00016 0.01536 0.01092 0.02629 -1.18162 D52 1.02335 -0.00017 -0.01905 -0.03190 -0.05095 0.97240 D53 3.12235 -0.00010 -0.01937 -0.03031 -0.04968 3.07266 D54 -1.05226 -0.00020 -0.02055 -0.03198 -0.05253 -1.10479 D55 -1.16787 0.00005 -0.01780 -0.02859 -0.04640 -1.21427 D56 0.93112 0.00011 -0.01813 -0.02700 -0.04513 0.88599 D57 3.03970 0.00001 -0.01931 -0.02867 -0.04798 2.99172 D58 -2.97153 -0.00014 -0.01896 -0.03094 -0.04989 -3.02143 D59 -0.87253 -0.00008 -0.01928 -0.02935 -0.04863 -0.92116 D60 1.23604 -0.00018 -0.02046 -0.03102 -0.05147 1.18457 D61 1.03762 0.00000 0.00053 -0.00132 -0.00079 1.03683 D62 -3.13764 0.00001 0.00005 -0.00109 -0.00104 -3.13867 D63 -1.02947 0.00001 -0.00043 -0.00085 -0.00128 -1.03075 D64 -3.01033 -0.00008 0.00096 -0.00344 -0.00248 -3.01282 D65 -0.90240 -0.00007 0.00048 -0.00320 -0.00273 -0.90513 D66 1.20576 -0.00007 0.00000 -0.00297 -0.00298 1.20279 D67 -1.19734 0.00006 0.00005 0.00060 0.00066 -1.19668 D68 0.91059 0.00006 -0.00043 0.00084 0.00041 0.91100 D69 3.01876 0.00007 -0.00091 0.00107 0.00017 3.01892 D70 -3.10482 0.00009 0.01646 0.02415 0.04061 -3.06420 D71 -1.00529 0.00014 0.01605 0.02550 0.04155 -0.96374 D72 1.07089 0.00017 0.01757 0.02541 0.04298 1.11386 D73 0.88982 0.00009 0.01639 0.02338 0.03977 0.92959 D74 2.98935 0.00014 0.01598 0.02473 0.04070 3.03005 D75 -1.21766 0.00017 0.01749 0.02464 0.04213 -1.17553 D76 -0.91361 -0.00012 0.01525 0.02081 0.03607 -0.87754 D77 1.18592 -0.00007 0.01484 0.02216 0.03700 1.22292 D78 -3.02109 -0.00004 0.01636 0.02207 0.03843 -2.98266 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.086421 0.001800 NO RMS Displacement 0.020323 0.001200 NO Predicted change in Energy=-6.572870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.186446 0.136530 0.000147 2 6 0 -2.167350 0.182551 -0.000652 3 8 0 -3.359526 0.201585 -0.001157 4 6 0 -0.272518 -1.844419 0.000678 5 8 0 -0.348630 -3.033051 0.001009 6 6 0 -0.144571 0.148033 -2.032320 7 8 0 -0.109356 0.150216 -3.219726 8 6 0 -0.146263 0.149184 2.032764 9 8 0 -0.112314 0.151933 3.220180 10 15 0 -0.294521 2.782303 -0.000933 11 15 0 2.460181 0.004549 0.001039 12 6 0 3.395112 0.751659 1.467799 13 1 0 3.030606 0.300766 2.396347 14 1 0 4.471979 0.566835 1.374536 15 1 0 3.218675 1.830801 1.512811 16 6 0 3.149421 -1.755541 -0.000326 17 1 0 2.793575 -2.285357 -0.889141 18 1 0 4.245981 -1.742893 0.003100 19 1 0 2.787951 -2.289040 0.883964 20 6 0 3.396182 0.754417 -1.463672 21 1 0 4.472046 0.561945 -1.374241 22 1 0 3.026417 0.311880 -2.394108 23 1 0 3.227060 1.835039 -1.501168 24 6 0 1.243356 3.891585 -0.004241 25 1 0 1.849730 3.689997 0.884818 26 1 0 1.843578 3.692647 -0.898067 27 1 0 0.949114 4.948013 -0.001698 28 6 0 -1.248675 3.505814 1.462344 29 1 0 -0.732022 3.262762 2.396229 30 1 0 -1.338738 4.594694 1.368251 31 1 0 -2.247673 3.060423 1.494320 32 6 0 -1.253394 3.503752 -1.462133 33 1 0 -1.341053 4.593048 -1.370607 34 1 0 -0.741206 3.257159 -2.397522 35 1 0 -2.253382 3.060177 -1.488623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981439 0.000000 3 O 3.173748 1.192329 0.000000 4 C 1.982818 2.774707 3.703479 0.000000 5 O 3.173727 3.694298 4.419091 1.191066 0.000000 6 C 2.032931 2.867142 3.803213 2.849442 3.780921 7 O 3.220824 3.820840 4.574432 3.791595 4.534708 8 C 2.033054 2.867174 3.803241 2.849521 3.780952 9 O 3.220923 3.820715 4.574261 3.791606 4.534647 10 P 2.647980 3.204091 4.006790 4.626775 5.815606 11 P 2.649916 4.630954 5.823042 3.299444 4.137201 12 C 3.919176 5.781108 6.934374 4.726899 5.521875 13 H 4.014744 5.725235 6.825808 4.609954 5.317068 14 H 4.875965 6.791134 7.959800 5.496534 6.171226 15 H 4.093111 5.832372 6.944003 5.289823 6.218381 16 C 3.835093 5.658998 6.796819 3.423094 3.724030 17 H 3.941687 5.611663 6.695824 3.222908 3.350354 18 H 4.814421 6.696130 7.850144 4.519641 4.772313 19 H 3.938472 5.607702 6.691647 3.216264 3.342350 20 C 3.919154 5.781033 6.934275 4.728386 5.523932 21 H 4.875599 6.790601 7.959193 5.494714 6.168811 22 H 4.010697 5.720190 6.820458 4.611681 5.321287 23 H 4.097671 5.837973 6.949916 5.295376 6.224179 24 C 4.018058 5.038835 5.899376 5.932929 7.105282 25 H 4.189962 5.405845 6.331692 5.992946 7.128343 26 H 4.192106 5.404967 6.329633 5.995391 7.130857 27 H 4.943670 5.694030 6.410379 6.901415 8.085884 28 C 3.823405 3.745450 4.185147 5.631549 6.760350 29 H 3.976455 4.158474 4.692766 5.659781 6.746950 30 H 4.803615 4.693346 5.025761 6.668528 7.812308 31 H 3.876901 3.244000 3.412568 5.494514 6.554903 32 C 3.822934 3.741874 4.180257 5.630708 6.759376 33 H 4.803398 4.691698 5.023402 6.668071 7.811761 34 H 3.974280 4.151155 4.683449 5.656601 6.743427 35 H 3.877677 3.240709 3.407002 5.495172 6.555495 6 7 8 9 10 6 C 0.000000 7 O 1.187930 0.000000 8 C 4.065085 5.252620 0.000000 9 O 5.252600 6.439906 1.187904 0.000000 10 P 3.329924 4.162066 3.330349 4.162646 0.000000 11 P 3.307548 4.122750 3.307927 4.123386 3.912072 12 C 5.014434 5.883529 3.636413 3.966427 4.460278 13 H 5.451437 6.436015 3.201198 3.252506 4.791811 14 H 5.752791 6.501495 4.683574 4.959263 5.433207 15 H 5.168277 6.024704 3.797499 4.102340 3.941995 16 C 4.313117 4.961459 4.315434 4.964779 5.696733 17 H 3.982581 4.448669 4.806992 5.592056 6.000536 18 H 5.195718 5.739288 5.195316 5.738876 6.410427 19 H 4.800388 5.584320 3.984256 4.452841 6.000267 20 C 3.637030 3.967061 5.014010 5.883111 4.457938 21 H 4.681618 4.956267 5.753854 6.503320 5.434715 22 H 3.195763 3.246668 5.448813 6.434084 4.781099 23 H 3.807362 4.113847 5.168182 6.022906 3.943292 24 C 4.478127 5.115370 4.481740 5.120520 1.896202 25 H 5.003242 5.763275 4.223639 4.671341 2.491240 26 H 4.219425 4.663997 5.010526 5.772532 2.490992 27 H 5.325352 5.873237 5.326128 5.874479 2.497384 28 C 4.970555 5.871955 3.578778 3.953457 1.890782 29 H 5.445979 6.450939 3.188979 3.277223 2.483674 30 H 5.723872 6.504944 4.650390 4.967080 2.499963 31 H 5.034108 5.938344 3.630586 3.999708 2.475467 32 C 3.579867 3.955269 4.969222 5.870333 1.890774 33 H 4.650547 4.967401 5.723494 6.504508 2.500006 34 H 3.186850 3.275416 5.444346 6.449535 2.483677 35 H 3.636382 4.007673 5.031302 5.934213 2.475393 11 12 13 14 15 11 P 0.000000 12 C 1.893053 0.000000 13 H 2.480046 1.094701 0.000000 14 H 2.499998 1.096587 1.786742 0.000000 15 H 2.489169 1.094397 1.776799 1.785358 0.000000 16 C 1.890230 2.915785 3.160151 3.005468 3.893100 17 H 2.479363 3.891076 4.187916 4.009523 4.784646 18 H 2.498527 3.015312 3.373619 2.695692 4.013212 19 H 2.479423 3.155211 3.008867 3.351512 4.189757 20 C 1.893087 2.931472 3.903740 3.041045 3.170104 21 H 2.499938 3.045155 4.045157 2.748781 3.393524 22 H 2.480283 3.904313 4.790469 4.044420 4.196201 23 H 2.489062 3.164921 4.193234 3.380509 3.013994 24 C 4.073051 4.081187 4.674512 4.835183 3.232671 25 H 3.838781 3.370742 3.894364 4.107329 2.392696 26 H 3.845863 4.080930 4.875147 4.673748 3.342109 27 H 5.169252 5.074614 5.628510 5.787859 4.142662 28 C 5.305646 5.399088 5.427425 6.432044 4.771313 29 H 5.151995 4.919436 4.788610 5.949244 4.294059 30 H 6.113140 6.098209 6.211760 7.070228 5.331980 31 H 5.807938 6.096894 6.024084 7.168407 5.602970 32 C 5.308101 6.145495 6.595425 7.032216 5.625695 33 H 6.114337 6.726371 7.192011 7.585351 6.060959 34 H 5.155720 6.190909 6.778496 6.974494 5.745072 35 H 5.811509 6.780499 7.115327 7.723013 6.361083 16 17 18 19 20 16 C 0.000000 17 H 1.094222 0.000000 18 H 1.096638 1.788811 0.000000 19 H 1.094190 1.773117 1.788868 0.000000 20 C 2.915846 3.151737 3.018300 3.891525 0.000000 21 H 3.001286 3.340616 2.694522 4.007965 1.096598 22 H 3.165367 3.010777 3.384676 4.191349 1.094658 23 H 3.892406 4.188097 4.012807 4.784319 1.094419 24 C 5.960129 6.429684 6.384603 6.432325 4.075098 25 H 5.668029 6.304175 6.002977 6.052201 4.065039 26 H 5.673969 6.053025 6.010718 6.312532 3.371007 27 H 7.055422 7.517395 7.459059 7.519352 5.070676 28 C 7.011741 7.443583 7.737542 7.085846 6.140558 29 H 6.781773 7.348818 7.454137 6.745344 6.183260 30 H 7.895699 8.337082 8.556736 8.040516 6.722126 31 H 7.386210 7.724793 8.213594 7.372028 6.776465 32 C 7.012975 7.086611 7.740627 7.442653 5.401610 33 H 7.895987 8.039864 8.558397 8.336360 6.097962 34 H 6.783118 6.744582 7.458924 7.347342 4.924812 35 H 7.388942 7.376036 8.218056 7.723881 6.102026 21 22 23 24 25 21 H 0.000000 22 H 1.786758 0.000000 23 H 1.785181 1.776968 0.000000 24 C 4.836098 4.658869 3.225718 0.000000 25 H 4.665254 4.852589 3.321270 1.094876 0.000000 26 H 4.115444 3.881602 2.393421 1.094882 1.782897 27 H 5.790726 5.615384 4.138605 1.096642 1.783150 28 C 7.031303 6.584060 5.621930 2.917175 3.157146 29 H 6.970881 6.766158 5.736064 3.171718 3.021975 30 H 7.586141 7.180001 6.057703 3.007541 3.349405 31 H 7.721765 7.105659 6.359813 3.888933 4.190056 32 C 6.437594 5.419724 4.781275 2.917125 3.895156 33 H 7.074032 6.200867 5.337726 3.006356 4.010429 34 H 5.957288 4.782224 4.309642 3.173133 4.204052 35 H 7.175349 6.020741 5.615725 3.888677 4.781780 26 27 28 29 30 26 H 0.000000 27 H 1.783111 0.000000 28 C 3.894672 3.008926 0.000000 29 H 4.203677 3.378808 1.094599 0.000000 30 H 4.009615 2.689956 1.096642 1.788543 0.000000 31 H 4.781376 4.002564 1.094255 1.775270 1.787749 32 C 3.153582 3.011611 2.924481 3.900880 3.034553 33 H 3.343036 2.691613 3.035823 4.040994 2.738859 34 H 3.019788 3.384692 3.901015 4.793763 4.040679 35 H 4.187345 4.003855 3.149005 4.177039 3.369428 31 32 33 34 35 31 H 0.000000 32 C 3.150515 0.000000 33 H 3.373233 1.096644 0.000000 34 H 4.177867 1.094576 1.788566 0.000000 35 H 2.982948 1.094275 1.787726 1.775267 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 0.002178 -0.705351 -0.000064 2 6 0 -1.436680 -2.067624 -0.000435 3 8 0 -2.296534 -2.893638 -0.000687 4 6 0 1.336046 -2.172445 -0.000507 5 8 0 2.119038 -3.069976 -0.000755 6 6 0 0.022797 -0.667265 -2.032533 7 8 0 0.045672 -0.640665 -3.219944 8 6 0 0.022808 -0.668501 2.032552 9 8 0 0.045568 -0.642894 3.219962 10 15 0 -1.937703 1.097052 0.000204 11 15 0 1.974235 1.064690 0.000223 12 6 0 2.112656 2.253206 1.467166 13 1 0 2.171835 1.676190 2.395562 14 1 0 3.007342 2.880328 1.373591 15 1 0 1.227478 2.895146 1.512754 16 6 0 3.703048 0.300381 -0.002165 17 1 0 3.823049 -0.326188 -0.891172 18 1 0 4.472705 1.081556 0.001044 19 1 0 3.822532 -0.333139 0.881932 20 6 0 2.110015 2.256539 -1.464304 21 1 0 3.009465 2.877486 -1.375189 22 1 0 2.158651 1.682146 -2.394885 23 1 0 1.228947 2.904698 -1.501224 24 6 0 -1.626960 2.967617 -0.002862 25 1 0 -1.054031 3.251307 0.885972 26 1 0 -1.061153 3.249234 -0.896910 27 1 0 -2.579805 3.510480 0.000270 28 6 0 -3.123923 0.938525 1.464038 29 1 0 -2.585476 1.129585 2.397696 30 1 0 -3.954701 1.648232 1.370509 31 1 0 -3.519556 -0.081204 1.495995 32 6 0 -3.127276 0.934357 -1.460438 33 1 0 -3.956549 1.646013 -1.368349 34 1 0 -2.590437 1.120155 -2.396055 35 1 0 -3.524921 -0.084766 -1.486947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3503325 0.2949788 0.2523761 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.1766725483 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28318. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360233730 A.U. after 13 cycles Convg = 0.7670D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28318. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000211545 0.000187709 0.000008269 2 6 0.000080137 -0.000130003 0.000001533 3 8 0.000007838 0.000130307 0.000000032 4 6 0.000073021 0.000277260 0.000006578 5 8 0.000015552 -0.000343199 -0.000001512 6 6 -0.000009616 -0.000066194 0.000165509 7 8 0.000023222 0.000031015 0.000011246 8 6 -0.000017210 -0.000069360 -0.000192516 9 8 0.000028400 0.000031578 0.000000809 10 15 -0.000063764 0.000112667 0.000007045 11 15 0.000120794 -0.000073134 -0.000012256 12 6 0.000031299 -0.000147800 -0.000057634 13 1 0.000005221 0.000032991 -0.000026730 14 1 -0.000029819 0.000071544 0.000070514 15 1 0.000032432 0.000053173 -0.000060310 16 6 0.000019408 0.000123941 -0.000010769 17 1 -0.000033636 -0.000038228 -0.000020742 18 1 -0.000033644 -0.000042321 -0.000001977 19 1 -0.000026062 -0.000040248 0.000029221 20 6 0.000061249 -0.000116741 0.000091789 21 1 -0.000034404 0.000071882 -0.000067051 22 1 0.000002145 0.000020322 0.000019652 23 1 0.000017655 0.000040788 0.000043993 24 6 -0.000063293 -0.000005832 -0.000009593 25 1 -0.000048891 -0.000018932 -0.000007142 26 1 -0.000041751 -0.000025499 0.000009399 27 1 0.000107590 -0.000040737 -0.000002382 28 6 0.000126930 0.000088047 -0.000150194 29 1 -0.000006219 -0.000001927 0.000007495 30 1 -0.000060781 -0.000048883 0.000081589 31 1 -0.000065638 -0.000053254 -0.000003971 32 6 0.000107576 0.000091024 0.000163136 33 1 -0.000059599 -0.000048993 -0.000079962 34 1 0.000002764 -0.000000747 -0.000013075 35 1 -0.000057363 -0.000052215 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343199 RMS 0.000081763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000341165 RMS 0.000070793 Search for a local minimum. Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 1.10D+00 RLast= 2.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00230 0.00230 0.00238 0.00238 Eigenvalues --- 0.00238 0.00238 0.00245 0.02701 0.03016 Eigenvalues --- 0.03447 0.03583 0.05073 0.05488 0.05539 Eigenvalues --- 0.05543 0.05544 0.05550 0.05606 0.05674 Eigenvalues --- 0.05708 0.05735 0.05750 0.05753 0.05956 Eigenvalues --- 0.08072 0.10014 0.11239 0.12477 0.12915 Eigenvalues --- 0.13214 0.13318 0.13774 0.14138 0.14190 Eigenvalues --- 0.14478 0.14610 0.15336 0.15430 0.15471 Eigenvalues --- 0.15504 0.15669 0.15831 0.15980 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 --- 0.16003 0.16008 0.16075 0.16111 0.16406 Eigenvalues --- 0.19782 0.21250 0.21295 0.21296 0.21297 Eigenvalues --- 0.21308 0.21317 0.23228 0.24815 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25044 Eigenvalues --- 0.25415 0.28623 0.36965 0.37187 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 --- 0.37231 0.37233 0.37252 0.37478 0.38220 Eigenvalues --- 0.61931 0.62220 0.62402 1.006361000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.50930704D-06. Quartic linear search produced a step of 0.15895. Iteration 1 RMS(Cart)= 0.00453018 RMS(Int)= 0.00002095 Iteration 2 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74438 -0.00009 0.00007 -0.00052 -0.00045 3.74393 R2 3.74698 0.00006 0.00007 0.00042 0.00048 3.74747 R3 3.84168 -0.00018 0.00031 -0.00154 -0.00123 3.84045 R4 3.84192 -0.00019 0.00029 -0.00164 -0.00135 3.84056 R5 5.00396 0.00001 -0.00108 0.00011 -0.00098 5.00298 R6 5.00762 0.00013 -0.00070 0.00120 0.00049 5.00811 R7 2.25317 -0.00001 0.00006 -0.00006 0.00000 2.25318 R8 2.25079 0.00034 -0.00003 0.00058 0.00055 2.25133 R9 2.24486 -0.00001 0.00005 -0.00007 -0.00002 2.24484 R10 2.24481 0.00000 0.00005 -0.00005 0.00000 2.24482 R11 3.58330 -0.00009 -0.00007 -0.00042 -0.00049 3.58281 R12 3.57306 -0.00005 -0.00012 -0.00020 -0.00032 3.57274 R13 3.57305 -0.00006 -0.00011 -0.00021 -0.00032 3.57272 R14 3.57735 -0.00004 -0.00003 -0.00019 -0.00022 3.57713 R15 3.57202 -0.00003 -0.00006 -0.00010 -0.00016 3.57186 R16 3.57742 -0.00004 0.00000 -0.00023 -0.00023 3.57719 R17 2.06868 -0.00004 -0.00006 -0.00011 -0.00017 2.06852 R18 2.07225 -0.00005 0.00013 -0.00023 -0.00010 2.07215 R19 2.06811 0.00004 0.00003 0.00017 0.00020 2.06831 R20 2.06778 0.00005 -0.00005 0.00013 0.00008 2.06786 R21 2.07235 -0.00004 0.00015 -0.00022 -0.00007 2.07228 R22 2.06772 0.00005 -0.00005 0.00015 0.00010 2.06782 R23 2.07227 -0.00005 0.00014 -0.00025 -0.00011 2.07216 R24 2.06860 -0.00003 -0.00005 -0.00008 -0.00013 2.06847 R25 2.06815 0.00004 0.00002 0.00015 0.00017 2.06832 R26 2.06902 -0.00003 0.00002 -0.00006 -0.00004 2.06898 R27 2.06903 -0.00003 0.00002 -0.00005 -0.00003 2.06900 R28 2.07235 -0.00007 0.00015 -0.00030 -0.00015 2.07220 R29 2.06849 0.00000 -0.00009 0.00003 -0.00006 2.06843 R30 2.07235 -0.00005 0.00015 -0.00026 -0.00011 2.07224 R31 2.06784 0.00008 -0.00001 0.00022 0.00022 2.06806 R32 2.07236 -0.00005 0.00015 -0.00026 -0.00011 2.07225 R33 2.06845 0.00001 -0.00009 0.00006 -0.00003 2.06842 R34 2.06788 0.00007 -0.00001 0.00020 0.00019 2.06807 A1 1.55060 0.00014 0.00041 0.00062 0.00103 1.55163 A2 1.59086 0.00002 0.00014 0.00020 0.00034 1.59119 A3 1.59082 0.00002 0.00013 0.00020 0.00032 1.59114 A4 1.50674 -0.00018 -0.00068 -0.00055 -0.00122 1.50552 A5 1.57761 -0.00001 0.00003 -0.00002 0.00000 1.57762 A6 1.57760 -0.00001 0.00002 -0.00006 -0.00004 1.57756 A7 1.56439 -0.00027 -0.00054 -0.00084 -0.00138 1.56301 A8 1.56558 0.00002 0.00000 0.00006 0.00006 1.56563 A9 1.55084 -0.00002 -0.00014 -0.00017 -0.00031 1.55053 A10 1.56579 0.00001 -0.00001 0.00006 0.00005 1.56584 A11 1.55103 -0.00003 -0.00012 -0.00022 -0.00034 1.55069 A12 1.66145 0.00032 0.00081 0.00077 0.00158 1.66302 A13 2.15485 -0.00009 -0.00024 -0.00088 -0.00112 2.15373 A14 1.98517 -0.00001 -0.00049 -0.00016 -0.00065 1.98452 A15 1.98478 0.00000 -0.00046 -0.00016 -0.00063 1.98415 A16 1.75867 0.00008 0.00053 0.00087 0.00139 1.76007 A17 1.75864 0.00007 0.00052 0.00075 0.00127 1.75990 A18 1.76823 -0.00002 0.00041 -0.00019 0.00022 1.76845 A19 2.06447 0.00004 -0.00008 0.00015 0.00007 2.06454 A20 1.99386 -0.00013 -0.00077 -0.00062 -0.00139 1.99247 A21 2.06443 0.00006 -0.00003 0.00025 0.00023 2.06466 A22 1.75988 0.00007 0.00040 0.00069 0.00109 1.76098 A23 1.77110 -0.00010 0.00030 -0.00104 -0.00074 1.77036 A24 1.75991 0.00006 0.00036 0.00068 0.00105 1.76096 A25 1.90732 0.00001 0.00004 0.00019 0.00023 1.90756 A26 1.93112 0.00014 0.00034 0.00067 0.00101 1.93213 A27 1.91921 -0.00007 -0.00050 -0.00040 -0.00090 1.91831 A28 1.90679 -0.00004 -0.00003 0.00007 0.00004 1.90682 A29 1.89397 0.00003 0.00043 -0.00004 0.00040 1.89437 A30 1.90500 -0.00006 -0.00027 -0.00051 -0.00078 1.90421 A31 1.91014 0.00000 -0.00017 0.00009 -0.00008 1.91006 A32 1.93250 0.00007 0.00020 0.00032 0.00051 1.93301 A33 1.91024 0.00000 -0.00016 0.00011 -0.00005 1.91019 A34 1.91060 -0.00002 -0.00004 0.00001 -0.00004 1.91056 A35 1.88909 -0.00002 0.00022 -0.00051 -0.00028 1.88881 A36 1.91073 -0.00002 -0.00005 -0.00003 -0.00008 1.91066 A37 1.93099 0.00013 0.00035 0.00068 0.00103 1.93202 A38 1.90762 0.00000 -0.00003 0.00010 0.00007 1.90769 A39 1.91901 -0.00006 -0.00046 -0.00034 -0.00079 1.91822 A40 1.90685 -0.00004 -0.00004 0.00005 0.00001 1.90686 A41 1.90467 -0.00005 -0.00025 -0.00039 -0.00063 1.90404 A42 1.89426 0.00002 0.00043 -0.00012 0.00031 1.89457 A43 1.91776 -0.00008 -0.00033 -0.00044 -0.00078 1.91699 A44 1.91744 -0.00008 -0.00033 -0.00042 -0.00075 1.91669 A45 1.92403 0.00017 0.00045 0.00094 0.00139 1.92542 A46 1.90269 0.00005 0.00033 -0.00015 0.00018 1.90287 A47 1.90084 -0.00003 -0.00006 0.00002 -0.00004 1.90080 A48 1.90077 -0.00003 -0.00006 0.00005 -0.00001 1.90076 A49 1.91465 -0.00001 -0.00023 0.00006 -0.00018 1.91447 A50 1.93369 0.00016 0.00055 0.00083 0.00138 1.93507 A51 1.90453 -0.00006 -0.00049 -0.00019 -0.00069 1.90384 A52 1.90969 -0.00005 0.00006 -0.00014 -0.00008 1.90961 A53 1.89189 0.00000 0.00027 -0.00042 -0.00015 1.89174 A54 1.90888 -0.00004 -0.00016 -0.00016 -0.00032 1.90855 A55 1.93376 0.00015 0.00055 0.00080 0.00136 1.93512 A56 1.91468 -0.00002 -0.00026 0.00002 -0.00024 1.91445 A57 1.90443 -0.00005 -0.00048 -0.00015 -0.00062 1.90380 A58 1.90975 -0.00005 0.00004 -0.00016 -0.00012 1.90964 A59 1.90881 -0.00004 -0.00016 -0.00013 -0.00028 1.90853 A60 1.89189 0.00000 0.00029 -0.00042 -0.00013 1.89176 A61 3.14886 -0.00030 -0.00038 -0.00108 -0.00146 3.14740 A62 3.16212 -0.00008 -0.00091 0.00002 -0.00089 3.16123 A63 3.14575 -0.00007 -0.00006 -0.00025 -0.00032 3.14543 A64 3.14583 -0.00007 -0.00005 -0.00026 -0.00031 3.14552 A65 3.14152 0.00000 0.00000 0.00003 0.00002 3.14154 A66 3.14170 0.00000 -0.00001 -0.00002 -0.00003 3.14167 A67 3.15441 -0.00002 0.00006 -0.00007 -0.00001 3.15440 A68 3.14156 0.00000 0.00001 0.00000 0.00000 3.14157 A69 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 A70 3.13038 -0.00004 0.00006 -0.00023 -0.00017 3.13021 A71 3.15251 0.00005 -0.00005 0.00026 0.00021 3.15272 D1 -3.13939 0.00000 0.00010 0.00034 0.00044 -3.13896 D2 1.00812 -0.00002 0.00004 0.00001 0.00005 1.00818 D3 -1.00419 0.00002 0.00017 0.00048 0.00065 -1.00354 D4 -1.54816 0.00003 0.00024 0.00054 0.00078 -1.54738 D5 2.59936 0.00000 0.00018 0.00022 0.00040 2.59975 D6 0.58704 0.00004 0.00031 0.00068 0.00099 0.58803 D7 1.55261 -0.00002 -0.00003 0.00014 0.00011 1.55272 D8 -0.58306 -0.00004 -0.00009 -0.00018 -0.00027 -0.58333 D9 -2.59537 -0.00001 0.00004 0.00029 0.00032 -2.59505 D10 0.00212 0.00000 0.00009 0.00036 0.00046 0.00258 D11 -2.13355 -0.00002 0.00004 0.00004 0.00008 -2.13347 D12 2.13733 0.00002 0.00016 0.00051 0.00067 2.13800 D13 -2.06612 -0.00002 0.00001 -0.00050 -0.00049 -2.06661 D14 0.00121 0.00000 -0.00015 0.00005 -0.00010 0.00111 D15 2.06854 0.00003 -0.00033 0.00067 0.00034 2.06889 D16 2.63933 -0.00002 -0.00003 -0.00049 -0.00052 2.63880 D17 -1.57653 0.00001 -0.00019 0.00006 -0.00014 -1.57667 D18 0.49080 0.00003 -0.00037 0.00068 0.00031 0.49111 D19 -0.48839 -0.00003 0.00004 -0.00054 -0.00050 -0.48889 D20 1.57894 -0.00001 -0.00012 0.00001 -0.00012 1.57882 D21 -2.63691 0.00002 -0.00030 0.00063 0.00033 -2.63658 D22 1.07559 -0.00003 0.00000 -0.00052 -0.00052 1.07507 D23 -3.14027 0.00000 -0.00016 0.00003 -0.00014 -3.14041 D24 -1.07294 0.00002 -0.00034 0.00065 0.00031 -1.07263 D25 -1.04403 0.00002 -0.00003 -0.00080 -0.00083 -1.04487 D26 1.04922 -0.00002 -0.00003 -0.00153 -0.00156 1.04766 D27 -3.13914 0.00000 -0.00003 -0.00114 -0.00117 -3.14031 D28 1.19159 0.00001 -0.00038 -0.00084 -0.00123 1.19036 D29 -2.99834 -0.00003 -0.00039 -0.00157 -0.00196 -3.00029 D30 -0.90352 -0.00001 -0.00038 -0.00118 -0.00156 -0.90508 D31 3.00411 0.00002 0.00030 -0.00064 -0.00034 3.00377 D32 -1.18581 -0.00002 0.00030 -0.00137 -0.00107 -1.18689 D33 0.90900 0.00000 0.00030 -0.00098 -0.00068 0.90833 D34 1.11776 -0.00003 -0.00448 0.00329 -0.00118 1.11658 D35 -3.05516 0.00000 -0.00420 0.00369 -0.00051 -3.05567 D36 -0.95249 0.00001 -0.00438 0.00389 -0.00049 -0.95298 D37 -1.22397 0.00003 -0.00425 0.00385 -0.00040 -1.22437 D38 0.88630 0.00006 -0.00398 0.00425 0.00028 0.88657 D39 2.98896 0.00007 -0.00415 0.00445 0.00030 2.98926 D40 -3.02877 -0.00005 -0.00502 0.00289 -0.00213 -3.03090 D41 -0.91851 -0.00002 -0.00475 0.00329 -0.00146 -0.91997 D42 1.18416 -0.00002 -0.00492 0.00349 -0.00144 1.18272 D43 3.05787 0.00000 0.00346 -0.00428 -0.00082 3.05705 D44 -1.11491 0.00003 0.00370 -0.00395 -0.00025 -1.11516 D45 0.95530 -0.00001 0.00362 -0.00453 -0.00092 0.95439 D46 -0.88389 -0.00006 0.00324 -0.00494 -0.00169 -0.88558 D47 1.22652 -0.00004 0.00348 -0.00460 -0.00112 1.22540 D48 -2.98645 -0.00008 0.00340 -0.00519 -0.00179 -2.98824 D49 0.92095 0.00003 0.00403 -0.00388 0.00014 0.92109 D50 3.03135 0.00005 0.00426 -0.00355 0.00072 3.03207 D51 -1.18162 0.00002 0.00418 -0.00413 0.00004 -1.18157 D52 0.97240 -0.00006 -0.00810 -0.00389 -0.01199 0.96040 D53 3.07266 -0.00002 -0.00790 -0.00327 -0.01117 3.06150 D54 -1.10479 -0.00006 -0.00835 -0.00373 -0.01208 -1.11687 D55 -1.21427 0.00002 -0.00737 -0.00373 -0.01111 -1.22538 D56 0.88599 0.00006 -0.00717 -0.00311 -0.01028 0.87572 D57 2.99172 0.00002 -0.00763 -0.00357 -0.01119 2.98053 D58 -3.02143 -0.00004 -0.00793 -0.00437 -0.01230 -3.03373 D59 -0.92116 0.00000 -0.00773 -0.00374 -0.01147 -0.93263 D60 1.18457 -0.00004 -0.00818 -0.00420 -0.01239 1.17218 D61 1.03683 -0.00001 -0.00013 -0.00132 -0.00145 1.03538 D62 -3.13867 0.00000 -0.00016 -0.00106 -0.00122 -3.13989 D63 -1.03075 0.00002 -0.00020 -0.00082 -0.00103 -1.03178 D64 -3.01282 0.00002 -0.00039 -0.00101 -0.00140 -3.01422 D65 -0.90513 0.00003 -0.00043 -0.00074 -0.00118 -0.90631 D66 1.20279 0.00005 -0.00047 -0.00051 -0.00098 1.20180 D67 -1.19668 -0.00005 0.00010 -0.00176 -0.00166 -1.19834 D68 0.91100 -0.00004 0.00007 -0.00150 -0.00143 0.90957 D69 3.01892 -0.00002 0.00003 -0.00126 -0.00123 3.01769 D70 -3.06420 0.00002 0.00646 0.00081 0.00726 -3.05694 D71 -0.96374 0.00005 0.00660 0.00136 0.00796 -0.95578 D72 1.11386 0.00004 0.00683 0.00107 0.00790 1.12176 D73 0.92959 0.00001 0.00632 0.00134 0.00767 0.93726 D74 3.03005 0.00004 0.00647 0.00190 0.00837 3.03841 D75 -1.17553 0.00003 0.00670 0.00161 0.00830 -1.16722 D76 -0.87754 -0.00006 0.00573 0.00070 0.00644 -0.87111 D77 1.22292 -0.00003 0.00588 0.00125 0.00713 1.23005 D78 -2.98266 -0.00004 0.00611 0.00097 0.00707 -2.97558 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.022615 0.001800 NO RMS Displacement 0.004530 0.001200 NO Predicted change in Energy=-4.072986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185233 0.138190 -0.000055 2 6 0 -2.165883 0.184852 -0.000942 3 8 0 -3.358026 0.206013 -0.001498 4 6 0 -0.269928 -1.843075 0.000351 5 8 0 -0.344167 -3.032113 0.000591 6 6 0 -0.142587 0.149823 -2.031852 7 8 0 -0.106761 0.152475 -3.219227 8 6 0 -0.144506 0.150624 2.031838 9 8 0 -0.110037 0.153637 3.219240 10 15 0 -0.295664 2.783349 -0.000896 11 15 0 2.461564 0.004401 0.001015 12 6 0 3.396987 0.751421 1.467356 13 1 0 3.023829 0.310295 2.397052 14 1 0 4.472597 0.556538 1.380903 15 1 0 3.230642 1.832594 1.503856 16 6 0 3.147132 -1.757033 -0.000233 17 1 0 2.788992 -2.286568 -0.888347 18 1 0 4.243688 -1.747214 0.002009 19 1 0 2.785304 -2.289398 0.884660 20 6 0 3.398513 0.754061 -1.463041 21 1 0 4.473473 0.554920 -1.378147 22 1 0 3.023102 0.318212 -2.394292 23 1 0 3.236235 1.836010 -1.494716 24 6 0 1.242247 3.892136 -0.004720 25 1 0 1.847915 3.690368 0.884755 26 1 0 1.842345 3.691440 -0.898220 27 1 0 0.949730 4.948962 -0.003192 28 6 0 -1.250588 3.504673 1.462738 29 1 0 -0.734128 3.260549 2.396414 30 1 0 -1.342326 4.593548 1.370913 31 1 0 -2.249146 3.057931 1.493557 32 6 0 -1.256187 3.502871 -1.461741 33 1 0 -1.346615 4.591992 -1.371525 34 1 0 -0.743925 3.256570 -2.397147 35 1 0 -2.255258 3.056942 -1.487453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981200 0.000000 3 O 3.173518 1.192331 0.000000 4 C 1.983074 2.776173 3.706091 0.000000 5 O 3.174284 3.696960 4.423665 1.191354 0.000000 6 C 2.032278 2.866976 3.803228 2.849158 3.781029 7 O 3.220161 3.820785 4.574644 3.791375 4.534886 8 C 2.032339 2.866938 3.803188 2.849124 3.780959 9 O 3.220209 3.820608 4.574421 3.791262 4.534702 10 P 2.647464 3.201548 4.002590 4.626496 5.815665 11 P 2.650177 4.630965 5.823082 3.297607 4.134313 12 C 3.919394 5.781213 6.934349 4.725439 5.519309 13 H 4.009217 5.718324 6.818504 4.607604 5.315837 14 H 4.876211 6.790954 7.959432 5.491411 6.163189 15 H 4.098897 5.839688 6.951432 5.293870 6.221290 16 C 3.833606 5.656771 6.794898 3.418143 3.716854 17 H 3.938849 5.607691 6.692181 3.216125 3.341068 18 H 4.813532 6.694437 7.848641 4.514633 4.764387 19 H 3.937003 5.605395 6.689757 3.211798 3.335685 20 C 3.919549 5.781370 6.934500 4.726953 5.521321 21 H 4.876099 6.790780 7.959225 5.490945 6.162579 22 H 4.007268 5.715898 6.815926 4.609720 5.319648 23 H 4.101591 5.842993 6.954917 5.297553 6.225259 24 C 4.016197 5.035805 5.894916 5.931218 7.103659 25 H 4.187428 5.402192 6.326769 5.990528 7.125920 26 H 4.188480 5.400663 6.324253 5.991659 7.127052 27 H 4.942842 5.692433 6.407209 6.900677 8.085280 28 C 3.822035 3.741836 4.179287 5.630158 6.759367 29 H 3.974101 4.154173 4.686685 5.657171 6.744601 30 H 4.802981 4.690078 5.019663 6.667727 7.811838 31 H 3.874984 3.239605 3.405619 5.492433 6.553360 32 C 3.821590 3.737745 4.173645 5.629348 6.758418 33 H 4.802717 4.687492 5.015931 6.667187 7.811183 34 H 3.972718 4.147194 4.677452 5.655002 6.742143 35 H 3.875110 3.235214 3.398817 5.492291 6.553102 6 7 8 9 10 6 C 0.000000 7 O 1.187918 0.000000 8 C 4.063691 5.251201 0.000000 9 O 5.251194 6.438468 1.187905 0.000000 10 P 3.329215 4.161110 3.329580 4.161625 0.000000 11 P 3.306856 4.121672 3.307148 4.122181 3.914699 12 C 5.013477 5.882095 3.636175 3.965559 4.463202 13 H 5.446754 6.431803 3.193309 3.243709 4.783847 14 H 5.754323 6.503459 4.680397 4.954023 5.440990 15 H 5.168329 6.022339 3.807809 4.113584 3.950070 16 C 4.311129 4.959432 4.313161 4.962340 5.698063 17 H 3.979668 4.446045 4.803416 5.588492 6.000561 18 H 5.193722 5.736862 5.194058 5.737485 6.413402 19 H 4.798790 5.582891 3.981647 4.449908 6.000778 20 C 3.637037 3.966490 5.013113 5.881682 4.461259 21 H 4.679684 4.952785 5.754753 6.504272 5.441267 22 H 3.190816 3.240992 5.445407 6.430815 4.776972 23 H 3.814207 4.121146 5.167835 6.020739 3.950096 24 C 4.475705 5.112528 4.479907 5.118493 1.895942 25 H 5.000415 5.760218 4.220821 4.668176 2.490380 26 H 4.215226 4.659438 5.007015 5.768997 2.490161 27 H 5.323566 5.870719 5.325669 5.873867 2.498177 28 C 4.969391 5.870806 3.577280 3.951657 1.890612 29 H 5.443903 6.448964 3.186252 3.274055 2.483358 30 H 5.724061 6.505316 4.648781 4.964641 2.500836 31 H 5.032215 5.936482 3.629282 3.998586 2.474849 32 C 3.578836 3.954123 4.967745 5.868783 1.890604 33 H 4.649578 4.965939 5.723084 6.504094 2.500861 34 H 3.185424 3.273714 5.442620 6.447775 2.483323 35 H 3.634707 4.006372 5.028655 5.931620 2.474816 11 12 13 14 15 11 P 0.000000 12 C 1.892937 0.000000 13 H 2.480062 1.094612 0.000000 14 H 2.500640 1.096535 1.786651 0.000000 15 H 2.488434 1.094503 1.777066 1.784905 0.000000 16 C 1.890147 2.916948 3.167969 3.002832 3.892901 17 H 2.479256 3.892091 4.194365 4.008400 4.783846 18 H 2.498824 3.017834 3.384912 2.694628 4.012086 19 H 2.479344 3.155989 3.017056 3.345528 4.191961 20 C 1.892967 2.930398 3.903542 3.046422 3.161312 21 H 2.500587 3.048659 4.051350 2.759051 3.388660 22 H 2.480181 3.903816 4.791351 4.050917 4.187121 23 H 2.488397 3.158488 4.185545 3.381542 2.998580 24 C 4.074464 4.083382 4.666062 4.845754 3.235929 25 H 3.839781 3.372901 3.885192 4.117768 2.397196 26 H 3.845298 4.081247 4.866916 4.684041 3.339559 27 H 5.170527 5.076508 5.619635 5.798250 4.145541 28 C 5.307411 5.401886 5.417345 6.438403 4.783196 29 H 5.152950 4.921889 4.777682 5.954236 4.307566 30 H 6.116083 6.101830 6.201816 7.078904 5.343461 31 H 5.808831 6.099138 6.014156 7.172969 5.615125 32 C 5.310426 6.148342 6.587971 7.041340 5.631716 33 H 6.118176 6.731343 7.185811 7.597629 6.069051 34 H 5.157804 6.193327 6.772064 6.983977 5.748280 35 H 5.812225 6.781902 7.106491 7.729393 6.367265 16 17 18 19 20 16 C 0.000000 17 H 1.094266 0.000000 18 H 1.096601 1.788792 0.000000 19 H 1.094242 1.773013 1.788831 0.000000 20 C 2.916949 3.153920 3.019448 3.892347 0.000000 21 H 3.000493 3.339376 2.693966 4.007537 1.096541 22 H 3.170733 3.017873 3.390881 4.196153 1.094589 23 H 3.892478 4.190866 4.011813 4.783697 1.094510 24 C 5.961688 6.430366 6.388346 6.432992 4.077218 25 H 5.669687 6.305021 6.007185 6.052793 4.066744 26 H 5.674039 6.052505 6.012971 6.311755 3.371778 27 H 7.056838 7.517931 7.462504 7.520071 5.071972 28 C 7.011831 7.442061 7.739710 7.084762 6.143305 29 H 6.781168 7.346601 7.455838 6.743420 6.185193 30 H 7.897161 8.337148 8.560532 8.040442 6.726701 31 H 7.384789 7.721397 8.214075 7.369556 6.778300 32 C 7.013688 7.085892 7.743034 7.442421 5.405756 33 H 7.898375 8.040602 8.562921 8.337664 6.103632 34 H 6.783933 6.744209 7.461239 7.347345 4.928986 35 H 7.387287 7.372686 8.217951 7.721240 6.104834 21 22 23 24 25 21 H 0.000000 22 H 1.786660 0.000000 23 H 1.784807 1.777181 0.000000 24 C 4.843979 4.653433 3.228580 0.000000 25 H 4.673897 4.848160 3.320837 1.094856 0.000000 26 H 4.122005 3.874415 2.396113 1.094869 1.782984 27 H 5.797833 5.608929 4.140437 1.096563 1.783044 28 C 7.038220 6.579866 5.626948 2.918525 3.157415 29 H 6.977596 6.762026 5.738814 3.173391 3.022715 30 H 7.595483 7.177202 6.064574 3.010708 3.351077 31 H 7.726923 7.100566 6.364925 3.889802 4.190051 32 C 6.444098 5.415166 4.791802 2.918323 3.895722 33 H 7.083178 6.197231 5.349123 3.010010 4.013570 34 H 5.963096 4.777495 4.321347 3.173725 4.204366 35 H 7.179685 6.015321 5.625586 3.889549 4.781697 26 27 28 29 30 26 H 0.000000 27 H 1.783031 0.000000 28 C 3.895541 3.012693 0.000000 29 H 4.204580 3.382932 1.094567 0.000000 30 H 4.013090 2.695923 1.096584 1.788419 0.000000 31 H 4.781446 4.006128 1.094370 1.775242 1.787592 32 C 3.154998 3.014069 2.924485 3.900850 3.036597 33 H 3.347308 2.696843 3.037192 4.042925 2.742442 34 H 3.020709 3.385805 3.900894 4.793572 4.042754 35 H 4.188094 4.006834 3.148564 4.176089 3.371180 31 32 33 34 35 31 H 0.000000 32 C 3.149243 0.000000 33 H 3.372922 1.096585 0.000000 34 H 4.176449 1.094559 1.788431 0.000000 35 H 2.981017 1.094376 1.787582 1.775252 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 0.001399 -0.704528 -0.000093 2 6 0 -1.438736 -2.065103 -0.000428 3 8 0 -2.300673 -2.888946 -0.000655 4 6 0 1.335383 -2.171862 -0.000517 5 8 0 2.119329 -3.068943 -0.000769 6 6 0 0.022512 -0.666017 -2.031897 7 8 0 0.045515 -0.638784 -3.219280 8 6 0 0.022590 -0.667272 2.031794 9 8 0 0.045547 -0.641015 3.219187 10 15 0 -1.938391 1.097214 0.000233 11 15 0 1.976157 1.062890 0.000208 12 6 0 2.115864 2.251727 1.466618 13 1 0 2.161593 1.675607 2.396225 14 1 0 3.017202 2.870145 1.379793 15 1 0 1.236898 2.902870 1.503629 16 6 0 3.702742 0.293765 -0.001982 17 1 0 3.820455 -0.334392 -0.890228 18 1 0 4.474963 1.072357 -0.000031 19 1 0 3.820701 -0.339205 0.882779 20 6 0 2.113644 2.255018 -1.463777 21 1 0 3.017600 2.869934 -1.379258 22 1 0 2.153141 1.681279 -2.395115 23 1 0 1.236988 2.909582 -1.494944 24 6 0 -1.625893 2.967221 -0.003527 25 1 0 -1.053134 3.249949 0.885698 26 1 0 -1.058726 3.246998 -0.897275 27 1 0 -2.577393 3.512285 -0.001466 28 6 0 -3.123741 0.937608 1.464434 29 1 0 -2.584540 1.127462 2.397866 30 1 0 -3.955180 1.646737 1.373101 31 1 0 -3.518865 -0.082475 1.495329 32 6 0 -3.127895 0.932729 -1.460044 33 1 0 -3.958486 1.642933 -1.369336 34 1 0 -2.591067 1.118300 -2.395693 35 1 0 -3.523984 -0.087131 -1.485680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3507349 0.2948423 0.2524180 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.3346351712 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28320. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360238415 A.U. after 12 cycles Convg = 0.8307D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28320. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000123952 -0.000042909 0.000000271 2 6 0.000020083 -0.000095345 0.000001798 3 8 -0.000017564 0.000082431 -0.000000285 4 6 0.000038690 -0.000152767 0.000003238 5 8 0.000011759 0.000180588 -0.000000725 6 6 -0.000041562 -0.000016696 -0.000021673 7 8 0.000037939 0.000011627 -0.000052924 8 6 -0.000048427 -0.000020743 0.000011806 9 8 0.000043132 0.000012959 0.000055235 10 15 -0.000078211 0.000127401 0.000004366 11 15 0.000148197 -0.000025920 -0.000003004 12 6 0.000023095 -0.000066166 -0.000027302 13 1 0.000013160 0.000027136 0.000020030 14 1 -0.000011972 0.000017994 0.000003688 15 1 -0.000004918 0.000017109 -0.000007673 16 6 0.000011753 0.000068760 -0.000012058 17 1 -0.000018440 -0.000017763 -0.000002141 18 1 -0.000014519 -0.000007837 -0.000000309 19 1 -0.000015547 -0.000016317 0.000009721 20 6 0.000037351 -0.000053117 0.000048491 21 1 -0.000013971 0.000018160 -0.000003404 22 1 0.000012291 0.000021878 -0.000025544 23 1 -0.000011432 0.000006271 -0.000000365 24 6 -0.000040355 -0.000018454 -0.000007824 25 1 -0.000007932 -0.000011169 -0.000002674 26 1 -0.000009410 -0.000010853 0.000010138 27 1 0.000032216 -0.000012389 -0.000001424 28 6 0.000038782 0.000031997 -0.000085023 29 1 -0.000001961 0.000000466 0.000034054 30 1 -0.000010316 -0.000019068 0.000008747 31 1 -0.000009913 -0.000024645 0.000012636 32 6 0.000027878 0.000030292 0.000090215 33 1 -0.000008682 -0.000019382 -0.000007366 34 1 0.000000626 0.000000730 -0.000036190 35 1 -0.000007869 -0.000024257 -0.000016526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180588 RMS 0.000043950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188381 RMS 0.000034226 Search for a local minimum. Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 1.15D+00 RLast= 4.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00230 0.00230 0.00233 0.00238 Eigenvalues --- 0.00238 0.00238 0.00239 0.02706 0.03026 Eigenvalues --- 0.03450 0.03580 0.04955 0.05376 0.05531 Eigenvalues --- 0.05539 0.05540 0.05547 0.05599 0.05679 Eigenvalues --- 0.05708 0.05733 0.05753 0.05754 0.06006 Eigenvalues --- 0.07964 0.09969 0.11076 0.11984 0.12691 Eigenvalues --- 0.13178 0.13299 0.13761 0.14136 0.14188 Eigenvalues --- 0.14466 0.14610 0.15224 0.15448 0.15470 Eigenvalues --- 0.15540 0.15551 0.15831 0.15980 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16084 0.16156 0.17320 Eigenvalues --- 0.19654 0.21071 0.21292 0.21296 0.21297 Eigenvalues --- 0.21301 0.21334 0.21956 0.24766 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25141 Eigenvalues --- 0.25299 0.28286 0.36943 0.37210 0.37227 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37265 0.37385 0.38199 Eigenvalues --- 0.61931 0.62298 0.64654 1.008901000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43245966D-06. Quartic linear search produced a step of 0.26458. Iteration 1 RMS(Cart)= 0.00222247 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74393 0.00000 -0.00012 0.00007 -0.00005 3.74388 R2 3.74747 -0.00003 0.00013 -0.00029 -0.00017 3.74730 R3 3.84045 0.00007 -0.00033 0.00074 0.00042 3.84087 R4 3.84056 0.00007 -0.00036 0.00069 0.00034 3.84090 R5 5.00298 0.00006 -0.00026 0.00051 0.00025 5.00324 R6 5.00811 0.00015 0.00013 0.00130 0.00143 5.00953 R7 2.25318 0.00002 0.00000 0.00007 0.00007 2.25325 R8 2.25133 -0.00018 0.00014 -0.00041 -0.00026 2.25107 R9 2.24484 0.00005 -0.00001 0.00014 0.00014 2.24498 R10 2.24482 0.00006 0.00000 0.00015 0.00015 2.24496 R11 3.58281 -0.00005 -0.00013 -0.00022 -0.00035 3.58246 R12 3.57274 -0.00004 -0.00009 -0.00017 -0.00026 3.57248 R13 3.57272 -0.00003 -0.00009 -0.00016 -0.00025 3.57248 R14 3.57713 0.00000 -0.00006 0.00001 -0.00005 3.57708 R15 3.57186 -0.00004 -0.00004 -0.00019 -0.00023 3.57163 R16 3.57719 -0.00001 -0.00006 -0.00001 -0.00007 3.57712 R17 2.06852 0.00000 -0.00004 0.00002 -0.00003 2.06849 R18 2.07215 -0.00002 -0.00003 -0.00002 -0.00005 2.07210 R19 2.06831 0.00002 0.00005 0.00006 0.00012 2.06843 R20 2.06786 0.00002 0.00002 0.00004 0.00006 2.06792 R21 2.07228 -0.00002 -0.00002 -0.00003 -0.00005 2.07223 R22 2.06782 0.00002 0.00003 0.00005 0.00008 2.06789 R23 2.07216 -0.00002 -0.00003 -0.00003 -0.00006 2.07210 R24 2.06847 0.00001 -0.00003 0.00004 0.00000 2.06848 R25 2.06832 0.00001 0.00005 0.00004 0.00008 2.06841 R26 2.06898 0.00000 -0.00001 0.00002 0.00001 2.06899 R27 2.06900 -0.00001 -0.00001 -0.00001 -0.00001 2.06899 R28 2.07220 -0.00002 -0.00004 -0.00003 -0.00007 2.07213 R29 2.06843 0.00003 -0.00002 0.00009 0.00007 2.06850 R30 2.07224 -0.00002 -0.00003 -0.00004 -0.00006 2.07218 R31 2.06806 0.00002 0.00006 0.00003 0.00009 2.06815 R32 2.07225 -0.00002 -0.00003 -0.00004 -0.00007 2.07218 R33 2.06842 0.00003 -0.00001 0.00009 0.00009 2.06850 R34 2.06807 0.00002 0.00005 0.00003 0.00008 2.06815 A1 1.55163 0.00007 0.00027 0.00033 0.00060 1.55223 A2 1.59119 0.00001 0.00009 0.00015 0.00024 1.59143 A3 1.59114 0.00001 0.00008 0.00014 0.00023 1.59136 A4 1.50552 -0.00008 -0.00032 -0.00038 -0.00070 1.50482 A5 1.57762 0.00000 0.00000 0.00004 0.00004 1.57766 A6 1.57756 0.00000 -0.00001 0.00002 0.00001 1.57757 A7 1.56301 -0.00011 -0.00036 -0.00040 -0.00077 1.56225 A8 1.56563 0.00000 0.00002 -0.00001 0.00001 1.56564 A9 1.55053 -0.00001 -0.00008 -0.00012 -0.00021 1.55032 A10 1.56584 0.00000 0.00001 -0.00003 -0.00001 1.56582 A11 1.55069 -0.00001 -0.00009 -0.00016 -0.00026 1.55043 A12 1.66302 0.00012 0.00042 0.00045 0.00086 1.66389 A13 2.15373 -0.00005 -0.00030 -0.00045 -0.00075 2.15299 A14 1.98452 0.00001 -0.00017 0.00010 -0.00008 1.98444 A15 1.98415 0.00001 -0.00017 0.00008 -0.00008 1.98407 A16 1.76007 0.00002 0.00037 0.00016 0.00053 1.76059 A17 1.75990 0.00002 0.00034 0.00017 0.00051 1.76041 A18 1.76845 -0.00002 0.00006 0.00002 0.00008 1.76853 A19 2.06454 0.00003 0.00002 0.00024 0.00026 2.06480 A20 1.99247 -0.00005 -0.00037 -0.00041 -0.00078 1.99169 A21 2.06466 0.00004 0.00006 0.00032 0.00038 2.06504 A22 1.76098 0.00002 0.00029 0.00010 0.00039 1.76137 A23 1.77036 -0.00005 -0.00020 -0.00034 -0.00054 1.76982 A24 1.76096 0.00002 0.00028 0.00005 0.00033 1.76128 A25 1.90756 0.00005 0.00006 0.00047 0.00053 1.90809 A26 1.93213 0.00001 0.00027 -0.00005 0.00022 1.93235 A27 1.91831 -0.00003 -0.00024 -0.00023 -0.00047 1.91784 A28 1.90682 -0.00002 0.00001 0.00004 0.00004 1.90687 A29 1.89437 -0.00002 0.00010 -0.00012 -0.00001 1.89435 A30 1.90421 0.00000 -0.00021 -0.00011 -0.00031 1.90390 A31 1.91006 0.00000 -0.00002 0.00002 0.00000 1.91005 A32 1.93301 0.00002 0.00014 0.00009 0.00023 1.93324 A33 1.91019 0.00000 -0.00001 -0.00004 -0.00005 1.91014 A34 1.91056 0.00000 -0.00001 0.00007 0.00006 1.91062 A35 1.88881 -0.00001 -0.00008 -0.00018 -0.00026 1.88855 A36 1.91066 0.00000 -0.00002 0.00004 0.00001 1.91067 A37 1.93202 0.00001 0.00027 -0.00003 0.00024 1.93226 A38 1.90769 0.00005 0.00002 0.00043 0.00045 1.90814 A39 1.91822 -0.00002 -0.00021 -0.00020 -0.00041 1.91781 A40 1.90686 -0.00002 0.00000 0.00001 0.00002 1.90688 A41 1.90404 0.00000 -0.00017 -0.00005 -0.00022 1.90382 A42 1.89457 -0.00002 0.00008 -0.00017 -0.00008 1.89448 A43 1.91699 -0.00002 -0.00021 -0.00016 -0.00037 1.91662 A44 1.91669 -0.00002 -0.00020 -0.00014 -0.00034 1.91635 A45 1.92542 0.00005 0.00037 0.00032 0.00069 1.92612 A46 1.90287 0.00001 0.00005 -0.00009 -0.00004 1.90283 A47 1.90080 -0.00001 -0.00001 0.00004 0.00003 1.90082 A48 1.90076 -0.00001 0.00000 0.00003 0.00003 1.90079 A49 1.91447 0.00002 -0.00005 0.00018 0.00013 1.91461 A50 1.93507 0.00002 0.00037 0.00002 0.00039 1.93546 A51 1.90384 -0.00001 -0.00018 -0.00005 -0.00023 1.90361 A52 1.90961 -0.00001 -0.00002 -0.00002 -0.00004 1.90957 A53 1.89174 -0.00002 -0.00004 -0.00017 -0.00021 1.89153 A54 1.90855 0.00000 -0.00009 0.00003 -0.00006 1.90850 A55 1.93512 0.00001 0.00036 -0.00001 0.00035 1.93547 A56 1.91445 0.00002 -0.00006 0.00016 0.00010 1.91455 A57 1.90380 0.00000 -0.00016 0.00000 -0.00016 1.90364 A58 1.90964 -0.00001 -0.00003 -0.00003 -0.00006 1.90957 A59 1.90853 0.00000 -0.00007 0.00005 -0.00003 1.90850 A60 1.89176 -0.00002 -0.00003 -0.00018 -0.00021 1.89155 A61 3.14740 -0.00019 -0.00039 -0.00077 -0.00116 3.14624 A62 3.16123 0.00000 -0.00024 0.00003 -0.00020 3.16102 A63 3.14543 -0.00002 -0.00008 -0.00008 -0.00016 3.14527 A64 3.14552 -0.00003 -0.00008 -0.00009 -0.00017 3.14534 A65 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 A66 3.14167 0.00000 -0.00001 -0.00002 -0.00003 3.14164 A67 3.15440 0.00000 0.00000 0.00007 0.00006 3.15447 A68 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A69 3.14159 0.00000 0.00000 0.00000 0.00001 3.14160 A70 3.13021 -0.00006 -0.00005 -0.00029 -0.00034 3.12987 A71 3.15272 0.00007 0.00006 0.00034 0.00039 3.15311 D1 -3.13896 0.00000 0.00012 0.00015 0.00027 -3.13869 D2 1.00818 0.00000 0.00001 0.00024 0.00025 1.00843 D3 -1.00354 0.00000 0.00017 0.00008 0.00025 -1.00329 D4 -1.54738 0.00001 0.00021 0.00031 0.00051 -1.54687 D5 2.59975 0.00001 0.00010 0.00039 0.00049 2.60024 D6 0.58803 0.00002 0.00026 0.00023 0.00050 0.58853 D7 1.55272 -0.00001 0.00003 0.00001 0.00004 1.55276 D8 -0.58333 -0.00002 -0.00007 0.00009 0.00002 -0.58331 D9 -2.59505 -0.00001 0.00009 -0.00007 0.00002 -2.59503 D10 0.00258 0.00000 0.00012 0.00018 0.00030 0.00288 D11 -2.13347 0.00000 0.00002 0.00026 0.00028 -2.13319 D12 2.13800 0.00001 0.00018 0.00011 0.00028 2.13828 D13 -2.06661 -0.00001 -0.00013 -0.00050 -0.00063 -2.06724 D14 0.00111 0.00000 -0.00003 -0.00052 -0.00055 0.00056 D15 2.06889 0.00001 0.00009 -0.00055 -0.00046 2.06843 D16 2.63880 -0.00001 -0.00014 -0.00056 -0.00069 2.63811 D17 -1.57667 0.00000 -0.00004 -0.00057 -0.00061 -1.57728 D18 0.49111 0.00000 0.00008 -0.00060 -0.00052 0.49059 D19 -0.48889 -0.00001 -0.00013 -0.00048 -0.00061 -0.48950 D20 1.57882 0.00000 -0.00003 -0.00049 -0.00052 1.57830 D21 -2.63658 0.00001 0.00009 -0.00052 -0.00043 -2.63702 D22 1.07507 -0.00001 -0.00014 -0.00053 -0.00067 1.07440 D23 -3.14041 0.00000 -0.00004 -0.00054 -0.00058 -3.14099 D24 -1.07263 0.00000 0.00008 -0.00057 -0.00049 -1.07312 D25 -1.04487 0.00001 -0.00022 -0.00026 -0.00048 -1.04534 D26 1.04766 -0.00001 -0.00041 -0.00055 -0.00097 1.04670 D27 -3.14031 0.00000 -0.00031 -0.00040 -0.00071 -3.14102 D28 1.19036 0.00001 -0.00032 -0.00031 -0.00063 1.18973 D29 -3.00029 -0.00001 -0.00052 -0.00061 -0.00112 -3.00141 D30 -0.90508 0.00000 -0.00041 -0.00045 -0.00087 -0.90594 D31 3.00377 0.00000 -0.00009 -0.00021 -0.00030 3.00347 D32 -1.18689 -0.00001 -0.00028 -0.00050 -0.00079 -1.18767 D33 0.90833 0.00000 -0.00018 -0.00035 -0.00053 0.90780 D34 1.11658 -0.00002 -0.00031 0.00160 0.00129 1.11787 D35 -3.05567 -0.00001 -0.00013 0.00171 0.00158 -3.05409 D36 -0.95298 0.00000 -0.00013 0.00173 0.00160 -0.95138 D37 -1.22437 0.00002 -0.00011 0.00199 0.00189 -1.22248 D38 0.88657 0.00003 0.00007 0.00210 0.00218 0.88875 D39 2.98926 0.00003 0.00008 0.00212 0.00220 2.99146 D40 -3.03090 -0.00001 -0.00056 0.00177 0.00121 -3.02970 D41 -0.91997 0.00000 -0.00039 0.00188 0.00149 -0.91847 D42 1.18272 0.00000 -0.00038 0.00190 0.00152 1.18424 D43 3.05705 0.00001 -0.00022 -0.00216 -0.00237 3.05467 D44 -1.11516 0.00001 -0.00007 -0.00209 -0.00216 -1.11732 D45 0.95439 0.00000 -0.00024 -0.00221 -0.00245 0.95193 D46 -0.88558 -0.00003 -0.00045 -0.00254 -0.00299 -0.88857 D47 1.22540 -0.00002 -0.00030 -0.00248 -0.00278 1.22262 D48 -2.98824 -0.00003 -0.00047 -0.00260 -0.00307 -2.99131 D49 0.92109 0.00000 0.00004 -0.00233 -0.00229 0.91880 D50 3.03207 0.00001 0.00019 -0.00227 -0.00208 3.02999 D51 -1.18157 -0.00001 0.00001 -0.00238 -0.00237 -1.18394 D52 0.96040 -0.00003 -0.00317 -0.00162 -0.00480 0.95560 D53 3.06150 -0.00001 -0.00295 -0.00131 -0.00426 3.05723 D54 -1.11687 -0.00002 -0.00320 -0.00163 -0.00482 -1.12170 D55 -1.22538 0.00001 -0.00294 -0.00132 -0.00426 -1.22964 D56 0.87572 0.00003 -0.00272 -0.00101 -0.00373 0.87199 D57 2.98053 0.00001 -0.00296 -0.00132 -0.00428 2.97625 D58 -3.03373 0.00000 -0.00325 -0.00132 -0.00457 -3.03830 D59 -0.93263 0.00001 -0.00304 -0.00100 -0.00404 -0.93667 D60 1.17218 0.00000 -0.00328 -0.00132 -0.00459 1.16759 D61 1.03538 -0.00001 -0.00038 -0.00086 -0.00124 1.03414 D62 -3.13989 0.00000 -0.00032 -0.00070 -0.00103 -3.14092 D63 -1.03178 0.00001 -0.00027 -0.00063 -0.00090 -1.03268 D64 -3.01422 0.00001 -0.00037 -0.00073 -0.00110 -3.01532 D65 -0.90631 0.00002 -0.00031 -0.00057 -0.00089 -0.90720 D66 1.20180 0.00003 -0.00026 -0.00050 -0.00076 1.20105 D67 -1.19834 -0.00003 -0.00044 -0.00105 -0.00148 -1.19982 D68 0.90957 -0.00002 -0.00038 -0.00089 -0.00127 0.90830 D69 3.01769 -0.00002 -0.00033 -0.00081 -0.00114 3.01655 D70 -3.05694 0.00001 0.00192 -0.00034 0.00158 -3.05536 D71 -0.95578 0.00002 0.00211 -0.00006 0.00204 -0.95374 D72 1.12176 0.00002 0.00209 -0.00012 0.00197 1.12373 D73 0.93726 -0.00001 0.00203 -0.00060 0.00143 0.93869 D74 3.03841 0.00001 0.00221 -0.00032 0.00189 3.04031 D75 -1.16722 0.00000 0.00220 -0.00038 0.00182 -1.16540 D76 -0.87111 -0.00003 0.00170 -0.00063 0.00107 -0.87004 D77 1.23005 -0.00001 0.00189 -0.00036 0.00153 1.23158 D78 -2.97558 -0.00002 0.00187 -0.00042 0.00145 -2.97413 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010777 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-8.459218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.184994 0.138836 -0.000381 2 6 0 -2.165610 0.185844 -0.001378 3 8 0 -3.357760 0.208591 -0.002004 4 6 0 -0.268840 -1.842376 -0.000274 5 8 0 -0.342321 -3.031321 -0.000224 6 6 0 -0.141735 0.150856 -2.032384 7 8 0 -0.105237 0.153945 -3.219811 8 6 0 -0.143917 0.150980 2.031685 9 8 0 -0.108880 0.154049 3.219148 10 15 0 -0.296818 2.784072 -0.000758 11 15 0 2.462511 0.004108 0.000903 12 6 0 3.398517 0.751379 1.466710 13 1 0 3.022301 0.314796 2.397301 14 1 0 4.473526 0.552348 1.382599 15 1 0 3.236345 1.833369 1.499421 16 6 0 3.146061 -1.757980 0.000399 17 1 0 2.786341 -2.287877 -0.886900 18 1 0 4.242603 -1.749636 0.001649 19 1 0 2.784283 -2.289275 0.886004 20 6 0 3.400416 0.752785 -1.462994 21 1 0 4.475057 0.551862 -1.378664 22 1 0 3.024025 0.318639 -2.394647 23 1 0 3.240075 1.835098 -1.493546 24 6 0 1.241189 3.892411 -0.004719 25 1 0 1.846484 3.690428 0.884966 26 1 0 1.841309 3.690774 -0.897983 27 1 0 0.949644 4.949467 -0.003687 28 6 0 -1.251799 3.504464 1.463124 29 1 0 -0.734405 3.261603 2.396656 30 1 0 -1.345768 4.593100 1.371126 31 1 0 -2.249513 3.055782 1.494801 32 6 0 -1.257963 3.503144 -1.461247 33 1 0 -1.351267 4.591902 -1.370010 34 1 0 -0.744620 3.259153 -2.396718 35 1 0 -2.255912 3.054676 -1.488158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981174 0.000000 3 O 3.173533 1.192368 0.000000 4 C 1.982985 2.776943 3.707816 0.000000 5 O 3.174059 3.697909 4.426049 1.191214 0.000000 6 C 2.032499 2.867451 3.803760 2.849315 3.781027 7 O 3.220454 3.821579 4.575606 3.791765 4.535182 8 C 2.032517 2.867368 3.803682 2.849198 3.780881 9 O 3.220464 3.821379 4.575370 3.791567 4.534913 10 P 2.647599 3.200496 4.000309 4.626532 5.815571 11 P 2.650931 4.631689 5.823863 3.296935 4.132907 12 C 3.920346 5.782268 6.935346 4.725369 5.518567 13 H 4.008314 5.717054 6.817120 4.607967 5.316512 14 H 4.877031 6.791748 7.960172 5.489724 6.160135 15 H 4.102001 5.843617 6.955315 5.295895 6.222620 16 C 3.833254 5.656173 6.794637 3.415943 3.713516 17 H 3.937472 5.605824 6.690693 3.212274 3.335780 18 H 4.813516 6.694122 7.848578 4.512396 4.760698 19 H 3.936750 5.604917 6.689737 3.210415 3.333419 20 C 3.920629 5.782593 6.935675 4.726293 5.519713 21 H 4.877123 6.791858 7.960280 5.489707 6.160067 22 H 4.007823 5.716439 6.816453 4.609335 5.318626 23 H 4.103407 5.845343 6.957130 5.297750 6.224597 24 C 4.015388 5.034375 5.892442 5.930260 7.102506 25 H 4.186233 5.400427 6.324086 5.989171 7.124349 26 H 4.186629 5.398503 6.321289 5.989521 7.124660 27 H 4.942629 5.691829 6.405438 6.900278 8.084687 28 C 3.821959 3.740730 4.176655 5.629959 6.759070 29 H 3.974835 4.154421 4.685770 5.657970 6.745344 30 H 4.803009 4.688264 5.015727 6.667523 7.811485 31 H 3.873807 3.237613 3.402225 5.490926 6.551741 32 C 3.821513 3.736245 4.170446 5.629155 6.758123 33 H 4.802695 4.685046 5.011075 6.666915 7.810751 34 H 3.973914 4.147541 4.676439 5.656404 6.743523 35 H 3.873539 3.232471 3.394543 5.490298 6.550965 6 7 8 9 10 6 C 0.000000 7 O 1.187992 0.000000 8 C 4.064069 5.251639 0.000000 9 O 5.251635 6.438960 1.187984 0.000000 10 P 3.329472 4.161319 3.329771 4.161746 0.000000 11 P 3.307249 4.121745 3.307434 4.122091 3.916900 12 C 5.013748 5.881896 3.637103 3.966065 4.465513 13 H 5.446110 6.431121 3.191465 3.241229 4.781690 14 H 5.755340 6.504304 4.680084 4.952777 5.445223 15 H 5.168745 6.021444 3.813124 4.119236 3.954443 16 C 4.311086 4.959451 4.312101 4.960931 5.699444 17 H 3.979094 4.445920 4.801310 5.586138 6.001316 18 H 5.193417 5.736300 5.193741 5.736873 6.415673 19 H 4.799251 5.583581 3.980174 4.447896 6.001531 20 C 3.637769 3.966689 5.013706 5.881845 4.464729 21 H 4.680056 4.952500 5.755529 6.504660 5.445382 22 H 3.190835 3.240417 5.445768 6.430931 4.778814 23 H 3.816236 4.122788 5.168647 6.020873 3.954565 24 C 4.474722 5.111341 4.479259 5.117749 1.895758 25 H 4.999252 5.758917 4.219521 4.666672 2.489926 26 H 4.213117 4.657155 5.005419 5.767359 2.489721 27 H 5.322911 5.869690 5.325795 5.873940 2.498522 28 C 4.969658 5.871155 3.577222 3.951603 1.890477 29 H 5.444667 6.449659 3.187139 3.274854 2.483367 30 H 5.724256 6.505514 4.649001 4.964901 2.500988 31 H 5.032132 5.936846 3.627623 3.996966 2.474578 32 C 3.579106 3.954549 4.967763 5.868809 1.890474 33 H 4.650225 4.966872 5.722850 6.503725 2.500993 34 H 3.187118 3.275456 5.443559 6.448549 2.483315 35 H 3.632918 4.004780 5.028048 5.931451 2.474598 11 12 13 14 15 11 P 0.000000 12 C 1.892910 0.000000 13 H 2.480446 1.094597 0.000000 14 H 2.500766 1.096509 1.786646 0.000000 15 H 2.488085 1.094565 1.777096 1.784735 0.000000 16 C 1.890026 2.917308 3.171255 3.001709 3.892687 17 H 2.479165 3.892469 4.197089 4.008004 4.783482 18 H 2.498869 3.018933 3.389714 2.694341 4.011708 19 H 2.479223 3.155959 3.020240 3.342898 4.192473 20 C 1.892928 2.929705 3.903420 3.047809 3.157607 21 H 2.500716 3.048754 4.052729 2.761263 3.385268 22 H 2.480501 3.903535 4.791950 4.052562 4.183688 23 H 2.488073 3.156370 4.182994 3.382168 2.992970 24 C 4.075605 4.084758 4.662766 4.850636 3.237706 25 H 3.840574 3.374203 3.881314 4.122686 2.399570 26 H 3.845178 4.081264 4.863216 4.688213 3.338207 27 H 5.171591 5.077695 5.616122 5.802946 4.147095 28 C 5.309113 5.404159 5.414296 6.442113 4.789292 29 H 5.154724 4.924132 4.774570 5.957426 4.314133 30 H 6.118770 6.105423 6.199754 7.084630 5.350545 31 H 5.809270 6.100107 6.009953 7.174889 5.620405 32 C 5.312538 6.150443 6.585941 7.045894 5.634936 33 H 6.121451 6.734764 7.184314 7.604148 6.073658 34 H 5.160387 6.195207 6.770639 6.988496 5.749856 35 H 5.812640 6.782993 7.103750 7.732285 6.370409 16 17 18 19 20 16 C 0.000000 17 H 1.094297 0.000000 18 H 1.096574 1.788832 0.000000 19 H 1.094283 1.772906 1.788852 0.000000 20 C 2.917217 3.155091 3.019366 3.892498 0.000000 21 H 3.000570 3.340316 2.693732 4.007431 1.096510 22 H 3.172300 3.020551 3.391892 4.197781 1.094591 23 H 3.892419 4.191995 4.011358 4.783353 1.094553 24 C 5.962842 6.431306 6.390713 6.433332 4.079961 25 H 5.670672 6.305789 6.009653 6.052794 4.069075 26 H 5.674363 6.052891 6.014450 6.311323 3.373698 27 H 7.057911 7.518821 7.464689 7.520427 5.074249 28 C 7.012422 7.441801 7.741442 7.084521 6.146301 29 H 6.782056 7.346709 7.457827 6.743551 6.187715 30 H 7.898838 8.337916 8.563623 8.041128 6.731012 31 H 7.383615 7.719263 8.213958 7.367453 6.780417 32 C 7.015074 7.086763 7.745191 7.443216 5.409711 33 H 7.900948 8.042672 8.566676 8.339243 6.109498 34 H 6.786398 6.746613 7.464082 7.349454 4.933056 35 H 7.386391 7.370801 8.217763 7.719976 6.106831 21 22 23 24 25 21 H 0.000000 22 H 1.786647 0.000000 23 H 1.784677 1.777163 0.000000 24 C 4.848184 4.654256 3.231824 0.000000 25 H 4.678035 4.848858 3.322900 1.094860 0.000000 26 H 4.125585 3.874289 2.398911 1.094861 1.782956 27 H 5.801553 5.609305 4.143072 1.096525 1.783032 28 C 7.042052 6.581379 5.630774 2.918914 3.157247 29 H 6.980991 6.763388 5.741523 3.172931 3.021604 30 H 7.600983 7.179634 6.069833 3.012683 3.352855 31 H 7.729570 7.101406 6.368349 3.890181 4.189495 32 C 6.448597 5.417354 4.797475 2.918692 3.895815 33 H 7.089996 6.201116 5.356832 3.012331 4.015368 34 H 5.967486 4.780095 4.326828 3.172714 4.203483 35 H 7.182062 6.015426 5.629678 3.890001 4.781793 26 27 28 29 30 26 H 0.000000 27 H 1.783014 0.000000 28 C 3.895749 3.014286 0.000000 29 H 4.203943 3.383276 1.094605 0.000000 30 H 4.015035 2.699264 1.096550 1.788396 0.000000 31 H 4.781575 4.008256 1.094419 1.775178 1.787568 32 C 3.155623 3.014939 2.924378 3.900752 3.036124 33 H 3.350729 2.699793 3.036291 4.042027 2.741142 34 H 3.019856 3.384418 3.900742 4.793385 4.041960 35 H 4.188096 4.008675 3.149701 4.177270 3.372034 31 32 33 34 35 31 H 0.000000 32 C 3.149845 0.000000 33 H 3.372485 1.096551 0.000000 34 H 4.177318 1.094604 1.788399 0.000000 35 H 2.982966 1.094418 1.787569 1.775189 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 0.000748 -0.704372 -0.000102 2 6 0 -1.440528 -2.063701 -0.000345 3 8 0 -2.304144 -2.885837 -0.000518 4 6 0 1.334303 -2.171976 -0.000449 5 8 0 2.118114 -3.068989 -0.000662 6 6 0 0.022160 -0.665590 -2.032119 7 8 0 0.045418 -0.637835 -3.219559 8 6 0 0.022305 -0.666670 2.031951 9 8 0 0.045579 -0.639744 3.219401 10 15 0 -1.938866 1.097759 0.000210 11 15 0 1.977866 1.061538 0.000155 12 6 0 2.118536 2.251170 1.465794 13 1 0 2.158456 1.676291 2.396419 14 1 0 3.022789 2.865588 1.381231 15 1 0 1.242401 2.906432 1.498830 16 6 0 3.702955 0.289356 -0.001036 17 1 0 3.819424 -0.340432 -0.888329 18 1 0 4.476730 1.066368 -0.000195 19 1 0 3.819720 -0.342714 0.884575 20 6 0 2.117613 2.253242 -1.463911 21 1 0 3.023007 2.866071 -1.380033 22 1 0 2.154877 1.679806 -2.395528 23 1 0 1.242524 2.910015 -1.494138 24 6 0 -1.624716 2.967302 -0.004058 25 1 0 -1.051929 3.249410 0.885351 26 1 0 -1.056633 3.245857 -0.897596 27 1 0 -2.575317 3.513858 -0.002658 28 6 0 -3.123789 0.938556 1.464626 29 1 0 -2.584734 1.129793 2.397904 30 1 0 -3.956160 1.646492 1.372929 31 1 0 -3.517641 -0.082037 1.496567 32 6 0 -3.128526 0.933021 -1.459743 33 1 0 -3.960430 1.641527 -1.368205 34 1 0 -2.592377 1.120437 -2.395466 35 1 0 -3.522722 -0.087591 -1.486389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3508801 0.2946795 0.2523825 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.3013072532 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28322. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360239313 A.U. after 12 cycles Convg = 0.4512D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28322. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000076538 -0.000039888 -0.000003773 2 6 0.000010440 -0.000048890 0.000001315 3 8 0.000019327 0.000038588 -0.000000254 4 6 0.000026098 0.000063362 0.000000153 5 8 -0.000009506 -0.000074796 -0.000000093 6 6 -0.000042216 0.000006534 -0.000074398 7 8 0.000031200 0.000000855 0.000085954 8 6 -0.000046572 0.000002141 0.000067970 9 8 0.000036053 0.000002463 -0.000081946 10 15 -0.000050630 0.000064538 0.000003552 11 15 0.000090899 0.000000352 -0.000000934 12 6 0.000009504 0.000002245 -0.000006896 13 1 0.000007688 0.000006651 0.000007946 14 1 0.000000938 -0.000002435 -0.000012484 15 1 -0.000009667 -0.000001357 0.000008320 16 6 -0.000015350 0.000005605 -0.000005663 17 1 0.000001427 -0.000001046 0.000006558 18 1 -0.000001354 0.000000300 0.000000674 19 1 0.000001594 -0.000001496 -0.000001031 20 6 0.000012574 0.000003759 0.000016706 21 1 0.000000772 -0.000003298 0.000012534 22 1 0.000007163 0.000006460 -0.000009520 23 1 -0.000013342 -0.000000889 -0.000013022 24 6 -0.000003707 -0.000023675 -0.000003039 25 1 0.000001614 -0.000001240 -0.000001670 26 1 0.000003853 -0.000000780 0.000003262 27 1 0.000001365 0.000003560 -0.000000018 28 6 -0.000010205 -0.000005410 -0.000020597 29 1 0.000000827 0.000002120 0.000009634 30 1 0.000004779 0.000000779 -0.000008769 31 1 0.000008328 -0.000000341 0.000009901 32 6 -0.000012915 -0.000007231 0.000021371 33 1 0.000005496 0.000001041 0.000008879 34 1 0.000001118 0.000001885 -0.000010299 35 1 0.000008946 -0.000000467 -0.000010322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090899 RMS 0.000026282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091217 RMS 0.000018225 Search for a local minimum. Step number 13 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 1.06D+00 RLast= 1.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00203 0.00230 0.00231 0.00238 Eigenvalues --- 0.00238 0.00238 0.00242 0.02709 0.03037 Eigenvalues --- 0.03451 0.03534 0.05080 0.05284 0.05528 Eigenvalues --- 0.05538 0.05541 0.05550 0.05596 0.05677 Eigenvalues --- 0.05706 0.05745 0.05754 0.05754 0.05970 Eigenvalues --- 0.07631 0.09036 0.10277 0.11413 0.12624 Eigenvalues --- 0.13188 0.13288 0.13759 0.14135 0.14186 Eigenvalues --- 0.14456 0.14610 0.15451 0.15465 0.15480 Eigenvalues --- 0.15520 0.15675 0.15845 0.15962 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16033 0.16095 0.16313 0.17796 Eigenvalues --- 0.19773 0.20633 0.21294 0.21296 0.21298 Eigenvalues --- 0.21305 0.21335 0.21614 0.24573 0.24947 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25003 Eigenvalues --- 0.25624 0.28483 0.36965 0.37194 0.37218 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37235 0.37258 0.37567 0.38206 Eigenvalues --- 0.61931 0.62421 0.68529 1.010221000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43147703D-06. Quartic linear search produced a step of 1.76554. Iteration 1 RMS(Cart)= 0.00705172 RMS(Int)= 0.00005236 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74388 -0.00003 -0.00009 -0.00053 -0.00062 3.74326 R2 3.74730 0.00001 -0.00030 0.00046 0.00017 3.74746 R3 3.84087 -0.00001 0.00074 -0.00081 -0.00007 3.84079 R4 3.84090 -0.00001 0.00059 -0.00079 -0.00020 3.84070 R5 5.00324 0.00004 0.00045 0.00025 0.00070 5.00394 R6 5.00953 0.00009 0.00252 0.00040 0.00292 5.01246 R7 2.25325 -0.00002 0.00012 -0.00011 0.00002 2.25326 R8 2.25107 0.00007 -0.00047 0.00077 0.00031 2.25138 R9 2.24498 -0.00008 0.00025 -0.00048 -0.00023 2.24475 R10 2.24496 -0.00008 0.00026 -0.00046 -0.00020 2.24476 R11 3.58246 -0.00001 -0.00061 0.00022 -0.00040 3.58206 R12 3.57248 -0.00001 -0.00045 0.00008 -0.00037 3.57212 R13 3.57248 -0.00001 -0.00043 0.00008 -0.00035 3.57212 R14 3.57708 0.00000 -0.00009 0.00006 -0.00003 3.57706 R15 3.57163 -0.00001 -0.00041 0.00017 -0.00023 3.57140 R16 3.57712 0.00000 -0.00013 0.00006 -0.00007 3.57705 R17 2.06849 0.00000 -0.00005 0.00000 -0.00005 2.06844 R18 2.07210 0.00000 -0.00009 0.00009 0.00000 2.07211 R19 2.06843 0.00000 0.00021 -0.00006 0.00015 2.06858 R20 2.06792 0.00000 0.00010 -0.00009 0.00001 2.06793 R21 2.07223 0.00000 -0.00009 0.00006 -0.00003 2.07220 R22 2.06789 0.00000 0.00013 -0.00007 0.00006 2.06796 R23 2.07210 0.00000 -0.00010 0.00010 0.00000 2.07210 R24 2.06848 0.00000 0.00000 -0.00001 -0.00001 2.06847 R25 2.06841 0.00000 0.00014 -0.00002 0.00013 2.06853 R26 2.06899 0.00000 0.00001 0.00001 0.00003 2.06901 R27 2.06899 0.00000 -0.00002 0.00004 0.00001 2.06900 R28 2.07213 0.00000 -0.00013 0.00011 -0.00002 2.07211 R29 2.06850 0.00001 0.00013 -0.00005 0.00008 2.06858 R30 2.07218 0.00000 -0.00011 0.00010 -0.00001 2.07217 R31 2.06815 -0.00001 0.00016 -0.00011 0.00005 2.06820 R32 2.07218 0.00000 -0.00012 0.00010 -0.00001 2.07217 R33 2.06850 0.00001 0.00015 -0.00005 0.00010 2.06860 R34 2.06815 -0.00001 0.00014 -0.00011 0.00003 2.06818 A1 1.55223 0.00004 0.00106 0.00023 0.00129 1.55352 A2 1.59143 0.00001 0.00042 0.00002 0.00044 1.59187 A3 1.59136 0.00001 0.00040 0.00004 0.00044 1.59180 A4 1.50482 -0.00003 -0.00123 0.00020 -0.00104 1.50378 A5 1.57766 0.00000 0.00008 0.00006 0.00014 1.57780 A6 1.57757 0.00000 0.00001 0.00007 0.00008 1.57765 A7 1.56225 0.00000 -0.00135 0.00046 -0.00089 1.56136 A8 1.56564 0.00000 0.00002 -0.00009 -0.00007 1.56557 A9 1.55032 0.00000 -0.00036 0.00001 -0.00035 1.54997 A10 1.56582 0.00000 -0.00003 -0.00005 -0.00008 1.56574 A11 1.55043 -0.00001 -0.00045 -0.00007 -0.00052 1.54991 A12 1.66389 0.00000 0.00153 -0.00089 0.00064 1.66453 A13 2.15299 -0.00003 -0.00132 -0.00023 -0.00155 2.15144 A14 1.98444 0.00002 -0.00013 0.00044 0.00031 1.98475 A15 1.98407 0.00001 -0.00014 0.00037 0.00023 1.98430 A16 1.76059 0.00001 0.00093 -0.00028 0.00065 1.76124 A17 1.76041 0.00001 0.00089 -0.00027 0.00062 1.76103 A18 1.76853 -0.00001 0.00014 -0.00012 0.00002 1.76856 A19 2.06480 0.00001 0.00046 0.00026 0.00072 2.06551 A20 1.99169 -0.00002 -0.00138 -0.00008 -0.00146 1.99023 A21 2.06504 0.00001 0.00067 0.00020 0.00087 2.06591 A22 1.76137 0.00001 0.00070 -0.00023 0.00047 1.76184 A23 1.76982 -0.00002 -0.00095 -0.00017 -0.00111 1.76871 A24 1.76128 0.00001 0.00057 -0.00010 0.00048 1.76176 A25 1.90809 0.00002 0.00094 -0.00002 0.00092 1.90900 A26 1.93235 -0.00002 0.00038 -0.00054 -0.00015 1.93220 A27 1.91784 0.00000 -0.00083 0.00028 -0.00054 1.91729 A28 1.90687 0.00000 0.00008 0.00004 0.00012 1.90698 A29 1.89435 -0.00001 -0.00002 0.00003 0.00000 1.89436 A30 1.90390 0.00001 -0.00055 0.00022 -0.00033 1.90356 A31 1.91005 0.00000 -0.00001 0.00008 0.00007 1.91013 A32 1.93324 0.00000 0.00040 -0.00019 0.00021 1.93345 A33 1.91014 0.00000 -0.00009 0.00006 -0.00003 1.91011 A34 1.91062 0.00000 0.00010 -0.00003 0.00007 1.91069 A35 1.88855 0.00000 -0.00046 0.00015 -0.00031 1.88824 A36 1.91067 0.00000 0.00003 -0.00006 -0.00003 1.91064 A37 1.93226 -0.00002 0.00042 -0.00053 -0.00011 1.93215 A38 1.90814 0.00002 0.00079 -0.00002 0.00077 1.90891 A39 1.91781 0.00000 -0.00072 0.00030 -0.00041 1.91740 A40 1.90688 0.00000 0.00003 0.00003 0.00006 1.90694 A41 1.90382 0.00001 -0.00039 0.00024 -0.00015 1.90368 A42 1.89448 -0.00001 -0.00015 -0.00001 -0.00016 1.89432 A43 1.91662 0.00000 -0.00065 0.00020 -0.00045 1.91616 A44 1.91635 0.00000 -0.00060 0.00027 -0.00033 1.91602 A45 1.92612 0.00001 0.00122 -0.00042 0.00080 1.92692 A46 1.90283 0.00000 -0.00007 -0.00002 -0.00009 1.90274 A47 1.90082 0.00000 0.00004 -0.00003 0.00002 1.90084 A48 1.90079 0.00000 0.00006 0.00000 0.00005 1.90085 A49 1.91461 0.00001 0.00024 -0.00002 0.00022 1.91482 A50 1.93546 -0.00002 0.00068 -0.00051 0.00018 1.93564 A51 1.90361 0.00001 -0.00040 0.00027 -0.00014 1.90347 A52 1.90957 0.00000 -0.00007 0.00004 -0.00003 1.90953 A53 1.89153 -0.00001 -0.00037 0.00014 -0.00023 1.89130 A54 1.90850 0.00000 -0.00010 0.00010 0.00000 1.90850 A55 1.93547 -0.00002 0.00062 -0.00049 0.00014 1.93561 A56 1.91455 0.00001 0.00018 -0.00001 0.00017 1.91471 A57 1.90364 0.00001 -0.00029 0.00023 -0.00006 1.90358 A58 1.90957 0.00000 -0.00011 0.00004 -0.00007 1.90950 A59 1.90850 0.00001 -0.00005 0.00010 0.00005 1.90855 A60 1.89155 -0.00001 -0.00037 0.00014 -0.00023 1.89132 A61 3.14624 -0.00009 -0.00204 -0.00032 -0.00236 3.14388 A62 3.16102 0.00001 -0.00036 -0.00028 -0.00064 3.16038 A63 3.14527 0.00000 -0.00029 0.00009 -0.00020 3.14507 A64 3.14534 0.00000 -0.00031 0.00007 -0.00024 3.14510 A65 3.14157 0.00000 0.00005 0.00003 0.00008 3.14166 A66 3.14164 0.00000 -0.00005 0.00002 -0.00003 3.14161 A67 3.15447 0.00001 0.00011 0.00014 0.00026 3.15472 A68 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 A69 3.14160 0.00000 0.00002 0.00000 0.00001 3.14161 A70 3.12987 -0.00006 -0.00060 -0.00038 -0.00098 3.12889 A71 3.15311 0.00007 0.00069 0.00043 0.00112 3.15424 D1 -3.13869 0.00000 0.00048 0.00088 0.00136 -3.13733 D2 1.00843 0.00000 0.00044 0.00105 0.00149 1.00991 D3 -1.00329 0.00000 0.00045 0.00064 0.00109 -1.00220 D4 -1.54687 0.00001 0.00090 0.00090 0.00181 -1.54507 D5 2.60024 0.00001 0.00087 0.00107 0.00194 2.60218 D6 0.58853 0.00001 0.00088 0.00066 0.00154 0.59007 D7 1.55276 -0.00001 0.00006 0.00084 0.00090 1.55366 D8 -0.58331 -0.00001 0.00003 0.00101 0.00104 -0.58228 D9 -2.59503 -0.00001 0.00004 0.00060 0.00064 -2.59439 D10 0.00288 0.00000 0.00053 0.00091 0.00144 0.00432 D11 -2.13319 0.00000 0.00049 0.00108 0.00157 -2.13162 D12 2.13828 0.00000 0.00050 0.00067 0.00117 2.13945 D13 -2.06724 0.00000 -0.00112 -0.00189 -0.00301 -2.07025 D14 0.00056 0.00000 -0.00097 -0.00206 -0.00303 -0.00247 D15 2.06843 0.00000 -0.00081 -0.00210 -0.00291 2.06552 D16 2.63811 -0.00001 -0.00122 -0.00194 -0.00317 2.63495 D17 -1.57728 -0.00001 -0.00107 -0.00211 -0.00318 -1.58046 D18 0.49059 0.00000 -0.00092 -0.00215 -0.00307 0.48752 D19 -0.48950 0.00000 -0.00108 -0.00183 -0.00290 -0.49240 D20 1.57830 0.00000 -0.00092 -0.00200 -0.00292 1.57538 D21 -2.63702 0.00001 -0.00077 -0.00204 -0.00280 -2.63982 D22 1.07440 0.00000 -0.00118 -0.00187 -0.00305 1.07136 D23 -3.14099 0.00000 -0.00102 -0.00204 -0.00306 3.13913 D24 -1.07312 0.00000 -0.00087 -0.00208 -0.00295 -1.07607 D25 -1.04534 0.00000 -0.00084 -0.00232 -0.00316 -1.04850 D26 1.04670 0.00000 -0.00171 -0.00205 -0.00376 1.04294 D27 -3.14102 0.00000 -0.00125 -0.00215 -0.00340 3.13877 D28 1.18973 0.00001 -0.00112 -0.00213 -0.00325 1.18648 D29 -3.00141 0.00000 -0.00198 -0.00187 -0.00385 -3.00527 D30 -0.90594 0.00001 -0.00153 -0.00197 -0.00350 -0.90944 D31 3.00347 0.00000 -0.00052 -0.00239 -0.00292 3.00055 D32 -1.18767 -0.00001 -0.00139 -0.00213 -0.00352 -1.19119 D33 0.90780 -0.00001 -0.00093 -0.00223 -0.00316 0.90464 D34 1.11787 -0.00001 0.00228 0.00352 0.00580 1.12366 D35 -3.05409 -0.00001 0.00278 0.00323 0.00601 -3.04808 D36 -0.95138 -0.00001 0.00283 0.00321 0.00603 -0.94535 D37 -1.22248 0.00001 0.00334 0.00373 0.00707 -1.21541 D38 0.88875 0.00001 0.00384 0.00344 0.00728 0.89603 D39 2.99146 0.00001 0.00388 0.00342 0.00730 2.99877 D40 -3.02970 0.00001 0.00213 0.00412 0.00625 -3.02345 D41 -0.91847 0.00000 0.00263 0.00383 0.00646 -0.91201 D42 1.18424 0.00001 0.00268 0.00381 0.00648 1.19072 D43 3.05467 0.00001 -0.00419 -0.00556 -0.00975 3.04492 D44 -1.11732 0.00001 -0.00381 -0.00583 -0.00964 -1.12695 D45 0.95193 0.00001 -0.00433 -0.00552 -0.00985 0.94208 D46 -0.88857 -0.00001 -0.00528 -0.00582 -0.01110 -0.89968 D47 1.22262 -0.00001 -0.00490 -0.00609 -0.01099 1.21163 D48 -2.99131 -0.00001 -0.00542 -0.00578 -0.01121 -3.00252 D49 0.91880 0.00000 -0.00405 -0.00621 -0.01026 0.90854 D50 3.02999 -0.00001 -0.00367 -0.00647 -0.01014 3.01985 D51 -1.18394 -0.00001 -0.00419 -0.00617 -0.01036 -1.19430 D52 0.95560 0.00000 -0.00847 -0.01069 -0.01916 0.93644 D53 3.05723 0.00000 -0.00753 -0.01100 -0.01853 3.03871 D54 -1.12170 0.00000 -0.00851 -0.01088 -0.01940 -1.14109 D55 -1.22964 0.00001 -0.00752 -0.01058 -0.01810 -1.24774 D56 0.87199 0.00001 -0.00658 -0.01088 -0.01746 0.85453 D57 2.97625 0.00001 -0.00757 -0.01076 -0.01833 2.95792 D58 -3.03830 0.00001 -0.00807 -0.01037 -0.01844 -3.05674 D59 -0.93667 0.00001 -0.00713 -0.01068 -0.01780 -0.95447 D60 1.16759 0.00001 -0.00811 -0.01056 -0.01867 1.14892 D61 1.03414 0.00000 -0.00219 -0.00298 -0.00517 1.02896 D62 -3.14092 0.00000 -0.00181 -0.00309 -0.00491 3.13736 D63 -1.03268 0.00000 -0.00158 -0.00324 -0.00483 -1.03750 D64 -3.01532 0.00001 -0.00194 -0.00287 -0.00481 -3.02013 D65 -0.90720 0.00001 -0.00156 -0.00298 -0.00454 -0.91174 D66 1.20105 0.00001 -0.00133 -0.00313 -0.00446 1.19659 D67 -1.19982 -0.00001 -0.00262 -0.00312 -0.00574 -1.20556 D68 0.90830 -0.00001 -0.00224 -0.00323 -0.00547 0.90283 D69 3.01655 -0.00001 -0.00201 -0.00338 -0.00539 3.01116 D70 -3.05536 0.00000 0.00280 0.00278 0.00557 -3.04978 D71 -0.95374 0.00000 0.00361 0.00247 0.00608 -0.94766 D72 1.12373 0.00000 0.00348 0.00262 0.00610 1.12983 D73 0.93869 -0.00001 0.00253 0.00242 0.00495 0.94364 D74 3.04031 -0.00001 0.00334 0.00211 0.00545 3.04576 D75 -1.16540 -0.00001 0.00321 0.00227 0.00547 -1.15993 D76 -0.87004 -0.00001 0.00189 0.00272 0.00461 -0.86543 D77 1.23158 -0.00001 0.00270 0.00242 0.00512 1.23670 D78 -2.97413 -0.00001 0.00257 0.00257 0.00514 -2.96899 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.037925 0.001800 NO RMS Displacement 0.007052 0.001200 NO Predicted change in Energy=-4.274230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185425 0.138997 -0.001989 2 6 0 -2.165695 0.186757 -0.003706 3 8 0 -3.357786 0.212776 -0.004771 4 6 0 -0.267483 -1.842376 -0.003623 5 8 0 -0.339133 -3.031596 -0.004638 6 6 0 -0.140485 0.153050 -2.033905 7 8 0 -0.102086 0.157600 -3.221146 8 6 0 -0.144229 0.149553 2.029978 9 8 0 -0.108072 0.152019 3.217303 10 15 0 -0.298992 2.784530 -0.000044 11 15 0 2.463625 0.004229 0.000418 12 6 0 3.400329 0.754279 1.464339 13 1 0 3.011510 0.334865 2.397613 14 1 0 4.472828 0.538523 1.389954 15 1 0 3.254232 1.838974 1.482750 16 6 0 3.144586 -1.758726 0.003937 17 1 0 2.780141 -2.291734 -0.879568 18 1 0 4.241120 -1.752204 0.000488 19 1 0 2.785733 -2.286026 0.893153 20 6 0 3.403405 0.749459 -1.463987 21 1 0 4.477158 0.543355 -1.380887 22 1 0 3.024131 0.318581 -2.395983 23 1 0 3.248297 1.832646 -1.492947 24 6 0 1.239834 3.891370 -0.004575 25 1 0 1.843848 3.690048 0.886146 26 1 0 1.840631 3.686966 -0.896762 27 1 0 0.950081 4.948909 -0.005880 28 6 0 -1.252629 3.503549 1.465137 29 1 0 -0.731108 3.265581 2.397680 30 1 0 -1.352610 4.591456 1.370949 31 1 0 -2.247890 3.049714 1.501188 32 6 0 -1.261459 3.504539 -1.458958 33 1 0 -1.363894 4.591941 -1.361615 34 1 0 -0.743548 3.270296 -2.394465 35 1 0 -2.255635 3.048098 -1.491583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.980846 0.000000 3 O 3.173220 1.192376 0.000000 4 C 1.983073 2.778595 3.711284 0.000000 5 O 3.174318 3.700557 4.431502 1.191377 0.000000 6 C 2.032461 2.867807 3.804206 2.849543 3.781449 7 O 3.220289 3.822467 4.576865 3.792060 4.535757 8 C 2.032412 2.867678 3.804096 2.849299 3.781184 9 O 3.220247 3.822292 4.576690 3.791752 4.535382 10 P 2.647970 3.198909 3.996269 4.627015 5.816267 11 P 2.652477 4.632919 5.825148 3.296804 4.131793 12 C 3.922540 5.784277 6.937120 4.727618 5.520355 13 H 4.002105 5.708915 6.808398 4.610651 5.322657 14 H 4.878160 6.792349 7.960520 5.484641 6.151878 15 H 4.114075 5.857899 6.969650 5.306987 6.232740 16 C 3.832801 5.655444 6.794685 3.413103 3.708986 17 H 3.933596 5.601012 6.686702 3.202688 3.323066 18 H 4.813621 6.693793 7.848857 4.509506 4.755585 19 H 3.938248 5.606750 6.692765 3.212967 3.335669 20 C 3.922984 5.784801 6.937654 4.725007 5.516581 21 H 4.878990 6.793474 7.961742 5.486364 6.153942 22 H 4.008080 5.716175 6.816007 4.607368 5.315427 23 H 4.108752 5.851333 6.962685 5.299489 6.224594 24 C 4.013934 5.032075 5.888138 5.928562 7.100746 25 H 4.185295 5.398270 6.319980 5.988082 7.123160 26 H 4.182536 5.394410 6.315789 5.984603 7.119434 27 H 4.942129 5.690883 6.402240 6.899566 8.083967 28 C 3.822511 3.740629 4.173908 5.630869 6.760387 29 H 3.978908 4.159790 4.689438 5.663252 6.751238 30 H 4.803298 4.685313 5.008610 6.667919 7.812189 31 H 3.871121 3.235427 3.398234 5.488079 6.549289 32 C 3.821973 3.734043 4.164727 5.629875 6.759201 33 H 4.802715 4.678936 4.999372 6.666835 7.810879 34 H 3.980009 4.152884 4.679029 5.664114 6.751938 35 H 3.868788 3.226320 3.385912 5.484844 6.545736 6 7 8 9 10 6 C 0.000000 7 O 1.187870 0.000000 8 C 4.063886 5.251299 0.000000 9 O 5.251308 6.438454 1.187878 0.000000 10 P 3.329625 4.161133 3.329872 4.161476 0.000000 11 P 3.307870 4.121270 3.307739 4.121143 3.919455 12 C 5.013637 5.880196 3.639991 3.967931 4.466690 13 H 5.441183 6.426223 3.182481 3.230653 4.765400 14 H 5.757956 6.506703 4.677407 4.947043 5.454073 15 H 5.170426 6.018183 3.834467 4.142412 3.964613 16 C 4.312700 4.961285 4.308442 4.955447 5.700827 17 H 3.979889 4.448534 4.793462 5.576563 6.001923 18 H 5.192996 5.734955 5.192956 5.734931 6.418300 19 H 4.804113 5.589120 3.976065 4.440703 6.001989 20 C 3.638635 3.965649 5.015315 5.882336 4.471285 21 H 4.679893 4.950236 5.757282 6.505446 5.453550 22 H 3.189560 3.237289 5.445751 6.430195 4.781691 23 H 3.820670 4.125229 5.172333 6.022970 3.964606 24 C 4.471968 5.107652 4.478418 5.116648 1.895547 25 H 4.997463 5.756275 4.218520 4.664968 2.489389 26 H 4.207907 4.651165 5.001877 5.763577 2.489273 27 H 5.320008 5.865290 5.326917 5.875265 2.498950 28 C 4.970514 5.871999 3.577274 3.951309 1.890283 29 H 5.447535 6.451854 3.192062 3.279362 2.483388 30 H 5.723786 6.504631 4.650270 4.966538 2.500942 31 H 5.032763 5.938791 3.621594 3.990050 2.474313 32 C 3.580451 3.956191 4.967576 5.868314 1.890287 33 H 4.653220 4.971256 5.720603 6.500498 2.500925 34 H 3.195453 3.283862 5.447377 6.451311 2.483314 35 H 3.626193 3.998017 5.026031 5.930674 2.474390 11 12 13 14 15 11 P 0.000000 12 C 1.892896 0.000000 13 H 2.481137 1.094572 0.000000 14 H 2.500636 1.096511 1.786702 0.000000 15 H 2.487701 1.094645 1.777142 1.784589 0.000000 16 C 1.889902 2.917768 3.182847 2.993764 3.891318 17 H 2.479113 3.893164 4.206241 4.003283 4.782055 18 H 2.498909 3.021961 3.407933 2.689189 4.008442 19 H 2.479112 3.153956 3.030420 3.327338 4.193178 20 C 1.892891 2.928332 3.903514 3.055019 3.145243 21 H 2.500595 3.049485 4.058159 2.770849 3.372624 22 H 2.481072 3.903004 4.793640 4.059608 4.172422 23 H 2.487761 3.151433 4.175628 3.389004 2.975709 24 C 4.075237 4.082497 4.643066 4.861948 3.237632 25 H 3.841081 3.372785 3.860728 4.134908 2.402414 26 H 3.841303 4.075305 4.843599 4.697896 3.327975 27 H 5.171142 5.075448 5.596040 5.814602 4.146905 28 C 5.310479 5.404489 5.393788 6.448092 4.804468 29 H 5.156511 4.924077 4.753554 5.960981 4.330731 30 H 6.122472 6.109262 6.182083 7.096644 5.367648 31 H 5.807381 6.096947 5.986257 7.175410 5.633789 32 C 5.315844 6.151574 6.571014 7.056599 5.640852 33 H 6.127980 6.738804 7.169285 7.620279 6.082460 34 H 5.166103 6.196163 6.758789 6.999642 5.750106 35 H 5.810561 6.781519 7.087332 7.737792 6.377089 16 17 18 19 20 16 C 0.000000 17 H 1.094303 0.000000 18 H 1.096559 1.788869 0.000000 19 H 1.094315 1.772739 1.788846 0.000000 20 C 2.917668 3.158933 3.017411 3.892531 0.000000 21 H 2.998844 3.341993 2.689517 4.004694 1.096508 22 H 3.176371 3.028661 3.392976 4.202288 1.094587 23 H 3.892219 4.195940 4.008390 4.782352 1.094619 24 C 5.962528 6.431868 6.392000 6.430858 4.084425 25 H 5.670922 6.306830 6.012438 6.049848 4.074606 26 H 5.671607 6.052093 6.012652 6.306635 3.375346 27 H 7.057501 7.519265 7.465647 7.518122 5.077426 28 C 7.011573 7.439501 7.742701 7.081999 6.151702 29 H 6.781937 7.345268 7.459741 6.741818 6.191732 30 H 7.900526 8.338031 8.567964 8.040767 6.739249 31 H 7.378459 7.712338 8.210833 7.360515 6.783847 32 C 7.018209 7.089922 7.748658 7.445994 5.417697 33 H 7.907092 8.049246 8.574361 8.343249 6.123911 34 H 6.794188 6.756292 7.470490 7.357783 4.941420 35 H 7.382718 7.365283 8.214438 7.717203 6.108128 21 22 23 24 25 21 H 0.000000 22 H 1.786682 0.000000 23 H 1.784637 1.777109 0.000000 24 C 4.856305 4.654822 3.238444 0.000000 25 H 4.687797 4.851003 3.329039 1.094873 0.000000 26 H 4.131337 3.872255 2.403220 1.094868 1.782914 27 H 5.808599 5.608405 4.147802 1.096516 1.783048 28 C 7.049331 6.583536 5.639194 2.919389 3.155659 29 H 6.986710 6.765045 5.746820 3.169709 3.015842 30 H 7.612222 7.183529 6.081223 3.017110 3.356324 31 H 7.733982 7.102199 6.376063 3.891006 4.186959 32 C 6.458052 5.421680 4.809811 2.919133 3.895749 33 H 7.106990 6.211785 5.376175 3.018569 4.019384 34 H 5.976565 4.786233 4.337557 3.167193 4.199193 35 H 7.184462 6.011998 5.636540 3.891092 4.782411 26 27 28 29 30 26 H 0.000000 27 H 1.783045 0.000000 28 C 3.896212 3.017430 0.000000 29 H 4.200566 3.381877 1.094646 0.000000 30 H 4.019627 2.706625 1.096544 1.788404 0.000000 31 H 4.782495 4.013131 1.094446 1.775085 1.787585 32 C 3.157895 3.014722 2.924109 3.900261 3.032832 33 H 3.362149 2.705536 3.031090 4.036329 2.732587 34 H 3.015744 3.375124 3.900013 4.792164 4.036677 35 H 4.188240 4.012108 3.155257 4.183043 3.375128 31 32 33 34 35 31 H 0.000000 32 C 3.153154 0.000000 33 H 3.369801 1.096545 0.000000 34 H 4.181844 1.094657 1.788393 0.000000 35 H 2.992781 1.094435 1.787608 1.775098 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 -0.000293 -0.704834 -0.000119 2 6 0 -1.443317 -2.061828 -0.000034 3 8 0 -2.310076 -2.880662 -0.000011 4 6 0 1.333064 -2.172736 -0.000354 5 8 0 2.117401 -3.069504 -0.000508 6 6 0 0.021437 -0.665552 -2.032085 7 8 0 0.045345 -0.636678 -3.219363 8 6 0 0.022001 -0.666096 2.031801 9 8 0 0.046230 -0.637606 3.219090 10 15 0 -1.939408 1.098380 0.000165 11 15 0 1.979859 1.059998 -0.000076 12 6 0 2.119994 2.253464 1.462476 13 1 0 2.138031 1.682877 2.396389 14 1 0 3.034893 2.853161 1.387242 15 1 0 1.254096 2.922904 1.480298 16 6 0 3.702881 0.283525 0.003990 17 1 0 3.817712 -0.352838 -0.878822 18 1 0 4.478767 1.058393 -0.000480 19 1 0 3.818020 -0.342851 0.893889 20 6 0 2.125011 2.248897 -1.465848 21 1 0 3.034054 2.856522 -1.383605 22 1 0 2.157540 1.674755 -2.397204 23 1 0 1.253751 2.910881 -1.495387 24 6 0 -1.621604 2.967084 -0.006530 25 1 0 -1.050109 3.249067 0.883765 26 1 0 -1.050573 3.242606 -0.899137 27 1 0 -2.570678 3.516267 -0.008273 28 6 0 -3.122945 0.941942 1.465749 29 1 0 -2.584415 1.139943 2.397967 30 1 0 -3.958296 1.645934 1.370926 31 1 0 -3.512541 -0.080133 1.503025 32 6 0 -3.130481 0.933152 -1.458337 33 1 0 -3.967188 1.635277 -1.361626 34 1 0 -2.597494 1.129166 -2.394167 35 1 0 -3.517487 -0.090092 -1.489736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3510722 0.2944868 0.2523059 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2613588272 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28318. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360235450 A.U. after 12 cycles Convg = 0.8794D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28318. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000089449 -0.000062352 -0.000006168 2 6 0.000005659 0.000027749 0.000002440 3 8 -0.000034294 -0.000039006 -0.000001163 4 6 -0.000008749 -0.000147084 -0.000001530 5 8 -0.000014147 0.000193533 -0.000001363 6 6 -0.000026232 0.000026003 0.000103743 7 8 0.000018699 -0.000009927 -0.000125053 8 6 -0.000023580 0.000017189 -0.000117237 9 8 0.000023814 -0.000006322 0.000132517 10 15 0.000024066 -0.000061645 0.000004831 11 15 -0.000042368 0.000026085 0.000004705 12 6 0.000005951 0.000044149 0.000043109 13 1 0.000028167 -0.000044475 -0.000016814 14 1 -0.000001701 0.000023027 -0.000021595 15 1 -0.000015109 -0.000014346 0.000020775 16 6 -0.000037644 -0.000061075 -0.000012431 17 1 0.000022104 0.000012799 0.000008488 18 1 0.000005940 0.000014841 0.000010039 19 1 0.000006207 0.000010032 -0.000001380 20 6 0.000003092 0.000038964 -0.000026481 21 1 0.000000878 0.000004632 0.000011660 22 1 0.000011519 -0.000028098 0.000015274 23 1 -0.000016145 -0.000012189 -0.000021121 24 6 0.000025143 0.000018463 -0.000001594 25 1 -0.000004454 0.000005213 0.000001320 26 1 -0.000001290 0.000013947 -0.000003896 27 1 -0.000022172 0.000007523 0.000004981 28 6 -0.000058561 -0.000025369 0.000049348 29 1 0.000005459 -0.000007120 -0.000012882 30 1 0.000026879 0.000003645 -0.000006689 31 1 0.000012955 0.000034942 -0.000004716 32 6 -0.000059399 -0.000034905 -0.000053075 33 1 0.000033236 0.000003883 0.000003634 34 1 0.000004043 -0.000011836 0.000010071 35 1 0.000012585 0.000039129 0.000008256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193533 RMS 0.000041842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192697 RMS 0.000028874 Search for a local minimum. Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 Trust test=-9.04D-01 RLast= 7.20D-02 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.92604. Iteration 1 RMS(Cart)= 0.00653043 RMS(Int)= 0.00004490 Iteration 2 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74326 0.00003 0.00057 0.00000 0.00057 3.74383 R2 3.74746 -0.00005 -0.00015 0.00000 -0.00015 3.74731 R3 3.84079 0.00002 0.00007 0.00000 0.00007 3.84086 R4 3.84070 0.00002 0.00018 0.00000 0.00018 3.84089 R5 5.00394 -0.00001 -0.00065 0.00000 -0.00065 5.00329 R6 5.01246 -0.00004 -0.00270 0.00000 -0.00270 5.00975 R7 2.25326 0.00003 -0.00001 0.00000 -0.00001 2.25325 R8 2.25138 -0.00019 -0.00028 0.00000 -0.00028 2.25109 R9 2.24475 0.00013 0.00021 0.00000 0.00021 2.24496 R10 2.24476 0.00013 0.00019 0.00000 0.00019 2.24495 R11 3.58206 0.00003 0.00037 0.00000 0.00037 3.58243 R12 3.57212 0.00003 0.00034 0.00000 0.00034 3.57246 R13 3.57212 0.00003 0.00033 0.00000 0.00033 3.57245 R14 3.57706 0.00003 0.00002 0.00000 0.00002 3.57708 R15 3.57140 0.00002 0.00022 0.00000 0.00022 3.57161 R16 3.57705 0.00002 0.00006 0.00000 0.00006 3.57711 R17 2.06844 -0.00001 0.00004 0.00000 0.00004 2.06849 R18 2.07211 0.00000 0.00000 0.00000 0.00000 2.07210 R19 2.06858 -0.00001 -0.00014 0.00000 -0.00014 2.06844 R20 2.06793 -0.00002 -0.00001 0.00000 -0.00001 2.06792 R21 2.07220 0.00000 0.00003 0.00000 0.00003 2.07222 R22 2.06796 -0.00001 -0.00006 0.00000 -0.00006 2.06790 R23 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R24 2.06847 -0.00001 0.00001 0.00000 0.00001 2.06848 R25 2.06853 -0.00001 -0.00012 0.00000 -0.00012 2.06841 R26 2.06901 0.00000 -0.00002 0.00000 -0.00002 2.06899 R27 2.06900 0.00000 -0.00001 0.00000 -0.00001 2.06899 R28 2.07211 0.00001 0.00002 0.00000 0.00002 2.07213 R29 2.06858 -0.00001 -0.00007 0.00000 -0.00007 2.06851 R30 2.07217 0.00000 0.00001 0.00000 0.00001 2.07218 R31 2.06820 -0.00003 -0.00005 0.00000 -0.00005 2.06816 R32 2.07217 0.00000 0.00001 0.00000 0.00001 2.07218 R33 2.06860 0.00000 -0.00009 0.00000 -0.00009 2.06851 R34 2.06818 -0.00003 -0.00003 0.00000 -0.00003 2.06815 A1 1.55352 -0.00007 -0.00119 0.00000 -0.00119 1.55233 A2 1.59187 0.00000 -0.00041 0.00000 -0.00041 1.59146 A3 1.59180 0.00001 -0.00041 0.00000 -0.00041 1.59140 A4 1.50378 0.00005 0.00096 0.00000 0.00096 1.50474 A5 1.57780 0.00001 -0.00013 0.00000 -0.00013 1.57767 A6 1.57765 0.00001 -0.00007 0.00000 -0.00007 1.57757 A7 1.56136 0.00009 0.00082 0.00000 0.00082 1.56218 A8 1.56557 -0.00001 0.00007 0.00000 0.00007 1.56564 A9 1.54997 0.00000 0.00033 0.00000 0.00033 1.55030 A10 1.56574 0.00000 0.00007 0.00000 0.00007 1.56582 A11 1.54991 -0.00001 0.00048 0.00000 0.00048 1.55039 A12 1.66453 -0.00008 -0.00059 0.00000 -0.00059 1.66394 A13 2.15144 0.00002 0.00144 0.00000 0.00144 2.15287 A14 1.98475 0.00001 -0.00029 0.00000 -0.00029 1.98446 A15 1.98430 0.00000 -0.00021 0.00000 -0.00021 1.98409 A16 1.76124 -0.00003 -0.00060 0.00000 -0.00060 1.76064 A17 1.76103 -0.00002 -0.00057 0.00000 -0.00057 1.76046 A18 1.76856 0.00001 -0.00002 0.00000 -0.00002 1.76853 A19 2.06551 0.00000 -0.00066 0.00000 -0.00066 2.06485 A20 1.99023 0.00002 0.00135 0.00000 0.00135 1.99158 A21 2.06591 -0.00002 -0.00081 0.00000 -0.00081 2.06510 A22 1.76184 -0.00002 -0.00044 0.00000 -0.00044 1.76141 A23 1.76871 0.00003 0.00103 0.00000 0.00103 1.76974 A24 1.76176 0.00000 -0.00044 0.00000 -0.00044 1.76132 A25 1.90900 -0.00002 -0.00085 0.00000 -0.00085 1.90815 A26 1.93220 -0.00001 0.00014 0.00000 0.00014 1.93234 A27 1.91729 0.00002 0.00050 0.00000 0.00050 1.91780 A28 1.90698 0.00001 -0.00011 0.00000 -0.00011 1.90688 A29 1.89436 0.00001 0.00000 0.00000 0.00000 1.89435 A30 1.90356 0.00000 0.00031 0.00000 0.00031 1.90387 A31 1.91013 0.00001 -0.00007 0.00000 -0.00007 1.91006 A32 1.93345 -0.00002 -0.00020 0.00000 -0.00020 1.93325 A33 1.91011 0.00000 0.00003 0.00000 0.00003 1.91014 A34 1.91069 0.00000 -0.00007 0.00000 -0.00007 1.91063 A35 1.88824 0.00001 0.00029 0.00000 0.00029 1.88852 A36 1.91064 0.00001 0.00003 0.00000 0.00003 1.91067 A37 1.93215 -0.00001 0.00010 0.00000 0.00010 1.93225 A38 1.90891 -0.00003 -0.00071 0.00000 -0.00071 1.90820 A39 1.91740 0.00002 0.00038 0.00000 0.00038 1.91778 A40 1.90694 0.00001 -0.00006 0.00000 -0.00006 1.90688 A41 1.90368 0.00001 0.00014 0.00000 0.00014 1.90381 A42 1.89432 0.00001 0.00015 0.00000 0.00015 1.89447 A43 1.91616 0.00000 0.00042 0.00000 0.00042 1.91658 A44 1.91602 0.00002 0.00031 0.00000 0.00031 1.91633 A45 1.92692 -0.00003 -0.00074 0.00000 -0.00074 1.92617 A46 1.90274 0.00000 0.00008 0.00000 0.00008 1.90283 A47 1.90084 0.00001 -0.00002 0.00000 -0.00002 1.90083 A48 1.90085 0.00000 -0.00005 0.00000 -0.00005 1.90080 A49 1.91482 -0.00002 -0.00020 0.00000 -0.00020 1.91462 A50 1.93564 -0.00003 -0.00016 0.00000 -0.00016 1.93547 A51 1.90347 0.00003 0.00013 0.00000 0.00013 1.90360 A52 1.90953 0.00001 0.00003 0.00000 0.00003 1.90956 A53 1.89130 0.00001 0.00021 0.00000 0.00021 1.89151 A54 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A55 1.93561 -0.00003 -0.00013 0.00000 -0.00013 1.93548 A56 1.91471 -0.00002 -0.00016 0.00000 -0.00016 1.91456 A57 1.90358 0.00003 0.00006 0.00000 0.00006 1.90363 A58 1.90950 0.00001 0.00006 0.00000 0.00006 1.90957 A59 1.90855 0.00000 -0.00004 0.00000 -0.00004 1.90851 A60 1.89132 0.00001 0.00021 0.00000 0.00021 1.89153 A61 3.14388 0.00009 0.00219 0.00000 0.00219 3.14607 A62 3.16038 0.00006 0.00060 0.00000 0.00060 3.16097 A63 3.14507 0.00002 0.00018 0.00000 0.00018 3.14525 A64 3.14510 0.00002 0.00022 0.00000 0.00022 3.14532 A65 3.14166 0.00001 -0.00008 0.00000 -0.00008 3.14158 A66 3.14161 0.00001 0.00003 0.00000 0.00003 3.14164 A67 3.15472 0.00001 -0.00024 0.00000 -0.00024 3.15448 A68 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 A69 3.14161 0.00000 -0.00001 0.00000 -0.00001 3.14160 A70 3.12889 -0.00002 0.00091 0.00000 0.00091 3.12980 A71 3.15424 0.00003 -0.00104 0.00000 -0.00104 3.15320 D1 -3.13733 0.00000 -0.00125 0.00000 -0.00125 -3.13859 D2 1.00991 0.00001 -0.00138 0.00000 -0.00138 1.00854 D3 -1.00220 -0.00001 -0.00101 0.00000 -0.00101 -1.00321 D4 -1.54507 0.00000 -0.00167 0.00000 -0.00167 -1.54674 D5 2.60218 0.00001 -0.00180 0.00000 -0.00180 2.60039 D6 0.59007 -0.00001 -0.00142 0.00000 -0.00142 0.58864 D7 1.55366 -0.00001 -0.00084 0.00000 -0.00084 1.55283 D8 -0.58228 0.00000 -0.00096 0.00000 -0.00096 -0.58323 D9 -2.59439 -0.00002 -0.00059 0.00000 -0.00059 -2.59498 D10 0.00432 0.00000 -0.00133 0.00000 -0.00133 0.00299 D11 -2.13162 0.00001 -0.00146 0.00000 -0.00146 -2.13307 D12 2.13945 -0.00001 -0.00109 0.00000 -0.00109 2.13837 D13 -2.07025 0.00001 0.00278 0.00000 0.00278 -2.06746 D14 -0.00247 0.00000 0.00280 0.00000 0.00280 0.00033 D15 2.06552 -0.00001 0.00269 0.00000 0.00269 2.06821 D16 2.63495 0.00000 0.00293 0.00000 0.00293 2.63788 D17 -1.58046 -0.00001 0.00295 0.00000 0.00295 -1.57751 D18 0.48752 -0.00001 0.00284 0.00000 0.00284 0.49036 D19 -0.49240 0.00001 0.00269 0.00000 0.00269 -0.48971 D20 1.57538 0.00000 0.00271 0.00000 0.00271 1.57809 D21 -2.63982 0.00000 0.00260 0.00000 0.00260 -2.63722 D22 1.07136 0.00001 0.00282 0.00000 0.00282 1.07418 D23 3.13913 0.00000 0.00284 0.00000 0.00284 -3.14121 D24 -1.07607 0.00000 0.00273 0.00000 0.00273 -1.07334 D25 -1.04850 -0.00001 0.00293 0.00000 0.00293 -1.04558 D26 1.04294 0.00001 0.00348 0.00000 0.00348 1.04642 D27 3.13877 0.00000 0.00315 0.00000 0.00315 -3.14127 D28 1.18648 0.00000 0.00301 0.00000 0.00301 1.18949 D29 -3.00527 0.00001 0.00357 0.00000 0.00357 -3.00170 D30 -0.90944 0.00001 0.00324 0.00000 0.00324 -0.90620 D31 3.00055 0.00000 0.00270 0.00000 0.00270 3.00326 D32 -1.19119 0.00001 0.00326 0.00000 0.00326 -1.18793 D33 0.90464 0.00001 0.00293 0.00000 0.00293 0.90756 D34 1.12366 0.00000 -0.00537 0.00000 -0.00537 1.11829 D35 -3.04808 -0.00001 -0.00557 0.00000 -0.00557 -3.05365 D36 -0.94535 -0.00001 -0.00559 0.00000 -0.00559 -0.95093 D37 -1.21541 -0.00001 -0.00655 0.00000 -0.00655 -1.22195 D38 0.89603 -0.00003 -0.00674 0.00000 -0.00674 0.88929 D39 2.99877 -0.00003 -0.00676 0.00000 -0.00676 2.99200 D40 -3.02345 0.00001 -0.00578 0.00000 -0.00578 -3.02924 D41 -0.91201 0.00000 -0.00598 0.00000 -0.00598 -0.91800 D42 1.19072 0.00000 -0.00600 0.00000 -0.00600 1.18472 D43 3.04492 0.00002 0.00903 0.00000 0.00903 3.05395 D44 -1.12695 0.00000 0.00893 0.00000 0.00893 -1.11803 D45 0.94208 0.00002 0.00913 0.00000 0.00913 0.95120 D46 -0.89968 0.00004 0.01028 0.00000 0.01028 -0.88939 D47 1.21163 0.00002 0.01018 0.00000 0.01018 1.22181 D48 -3.00252 0.00003 0.01038 0.00000 0.01038 -2.99214 D49 0.90854 0.00000 0.00950 0.00000 0.00950 0.91804 D50 3.01985 -0.00001 0.00939 0.00000 0.00939 3.02924 D51 -1.19430 0.00000 0.00959 0.00000 0.00959 -1.18471 D52 0.93644 0.00004 0.01775 0.00000 0.01775 0.95419 D53 3.03871 0.00003 0.01716 0.00000 0.01716 3.05586 D54 -1.14109 0.00003 0.01796 0.00000 0.01796 -1.12313 D55 -1.24774 0.00003 0.01676 0.00000 0.01676 -1.23098 D56 0.85453 0.00001 0.01617 0.00000 0.01617 0.87070 D57 2.95792 0.00001 0.01697 0.00000 0.01697 2.97489 D58 -3.05674 0.00003 0.01708 0.00000 0.01708 -3.03966 D59 -0.95447 0.00001 0.01649 0.00000 0.01649 -0.93798 D60 1.14892 0.00002 0.01729 0.00000 0.01729 1.16621 D61 1.02896 0.00000 0.00479 0.00000 0.00479 1.03375 D62 3.13736 0.00000 0.00454 0.00000 0.00454 -3.14128 D63 -1.03750 -0.00001 0.00447 0.00000 0.00447 -1.03303 D64 -3.02013 0.00000 0.00445 0.00000 0.00445 -3.01568 D65 -0.91174 0.00000 0.00421 0.00000 0.00421 -0.90753 D66 1.19659 -0.00001 0.00413 0.00000 0.00413 1.20072 D67 -1.20556 0.00002 0.00532 0.00000 0.00532 -1.20025 D68 0.90283 0.00002 0.00507 0.00000 0.00507 0.90790 D69 3.01116 0.00001 0.00499 0.00000 0.00499 3.01615 D70 -3.04978 -0.00001 -0.00516 0.00000 -0.00516 -3.05495 D71 -0.94766 -0.00002 -0.00563 0.00000 -0.00563 -0.95329 D72 1.12983 -0.00002 -0.00565 0.00000 -0.00565 1.12419 D73 0.94364 -0.00001 -0.00458 0.00000 -0.00458 0.93905 D74 3.04576 -0.00003 -0.00505 0.00000 -0.00505 3.04071 D75 -1.15993 -0.00002 -0.00507 0.00000 -0.00507 -1.16500 D76 -0.86543 0.00000 -0.00427 0.00000 -0.00427 -0.86970 D77 1.23670 -0.00001 -0.00474 0.00000 -0.00474 1.23196 D78 -2.96899 -0.00001 -0.00476 0.00000 -0.00476 -2.97375 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.035134 0.001800 NO RMS Displacement 0.006530 0.001200 NO Predicted change in Energy=-2.238186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185026 0.138848 -0.000500 2 6 0 -2.165616 0.185911 -0.001551 3 8 0 -3.357762 0.208900 -0.002209 4 6 0 -0.268739 -1.842376 -0.000522 5 8 0 -0.342085 -3.031342 -0.000551 6 6 0 -0.141643 0.151018 -2.032497 7 8 0 -0.105004 0.154215 -3.219910 8 6 0 -0.143940 0.150875 2.031559 9 8 0 -0.108820 0.153899 3.219011 10 15 0 -0.296979 2.784106 -0.000705 11 15 0 2.462594 0.004117 0.000867 12 6 0 3.398651 0.751594 1.466535 13 1 0 3.021495 0.316273 2.397334 14 1 0 4.473485 0.551320 1.383136 15 1 0 3.237664 1.833798 1.498185 16 6 0 3.145952 -1.758036 0.000660 17 1 0 2.785883 -2.288164 -0.886358 18 1 0 4.242494 -1.749825 0.001563 19 1 0 2.784390 -2.289035 0.886534 20 6 0 3.400637 0.752539 -1.463068 21 1 0 4.475213 0.551233 -1.378829 22 1 0 3.024032 0.318635 -2.394746 23 1 0 3.240683 1.834918 -1.493502 24 6 0 1.241089 3.892334 -0.004708 25 1 0 1.846289 3.690400 0.885053 26 1 0 1.841259 3.690493 -0.897893 27 1 0 0.949677 4.949426 -0.003849 28 6 0 -1.251861 3.504396 1.463273 29 1 0 -0.734160 3.261897 2.396733 30 1 0 -1.346273 4.592979 1.371112 31 1 0 -2.249395 3.055332 1.495273 32 6 0 -1.258221 3.503248 -1.461078 33 1 0 -1.352201 4.591909 -1.369388 34 1 0 -0.744538 3.259976 -2.396554 35 1 0 -2.255894 3.054187 -1.488410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981150 0.000000 3 O 3.173510 1.192368 0.000000 4 C 1.982992 2.777065 3.708072 0.000000 5 O 3.174078 3.698105 4.426453 1.191226 0.000000 6 C 2.032496 2.867477 3.803793 2.849332 3.781058 7 O 3.220441 3.821644 4.575700 3.791787 4.535224 8 C 2.032509 2.867391 3.803712 2.849206 3.780904 9 O 3.220448 3.821446 4.575468 3.791580 4.534948 10 P 2.647626 3.200378 4.000010 4.626568 5.815623 11 P 2.651046 4.631780 5.823958 3.296926 4.132825 12 C 3.920508 5.782416 6.935477 4.725535 5.518700 13 H 4.007850 5.716447 6.816470 4.608158 5.316958 14 H 4.877120 6.791799 7.960205 5.489351 6.159527 15 H 4.102891 5.844670 6.956372 5.296720 6.223375 16 C 3.833221 5.656120 6.794641 3.415733 3.713181 17 H 3.937185 5.605468 6.690398 3.211565 3.334839 18 H 4.813525 6.694099 7.848600 4.512183 4.760321 19 H 3.936861 5.605052 6.689961 3.210603 3.333584 20 C 3.920804 5.782757 6.935821 4.726198 5.519482 21 H 4.877262 6.791978 7.960388 5.489461 6.159615 22 H 4.007841 5.716419 6.816420 4.609189 5.318389 23 H 4.103802 5.845786 6.957540 5.297879 6.224598 24 C 4.015281 5.034205 5.892124 5.930135 7.102376 25 H 4.186164 5.400268 6.323782 5.989090 7.124261 26 H 4.186326 5.398201 6.320883 5.989157 7.124274 27 H 4.942593 5.691760 6.405202 6.900226 8.084634 28 C 3.822000 3.740722 4.176452 5.630026 6.759167 29 H 3.975136 4.154819 4.686043 5.658361 6.745780 30 H 4.803031 4.688046 5.015202 6.667553 7.811538 31 H 3.873608 3.237450 3.401927 5.490715 6.551559 32 C 3.821547 3.736082 4.170024 5.629209 6.758203 33 H 4.802698 4.684596 5.010212 6.666911 7.810762 34 H 3.974364 4.147937 4.676632 5.656973 6.744144 35 H 3.873187 3.232013 3.393901 5.489893 6.550577 6 7 8 9 10 6 C 0.000000 7 O 1.187983 0.000000 8 C 4.064056 5.251614 0.000000 9 O 5.251611 6.438923 1.187976 0.000000 10 P 3.329483 4.161305 3.329778 4.161726 0.000000 11 P 3.307294 4.121710 3.307456 4.122021 3.917089 12 C 5.013740 5.881771 3.637316 3.966203 4.465600 13 H 5.445746 6.430762 3.190788 3.240431 4.780488 14 H 5.755536 6.504482 4.679896 4.952363 5.445886 15 H 5.168866 6.021200 3.814704 4.120953 3.955181 16 C 4.311206 4.959586 4.311830 4.960526 5.699546 17 H 3.979152 4.446112 4.800731 5.585431 6.001362 18 H 5.193386 5.736201 5.193684 5.736730 6.415867 19 H 4.799611 5.583991 3.979869 4.447363 6.001565 20 C 3.637832 3.966611 5.013826 5.881881 4.465214 21 H 4.680044 4.952332 5.755659 6.504719 5.445986 22 H 3.190739 3.240185 5.445766 6.430877 4.779027 23 H 3.816564 4.122968 5.168920 6.021028 3.955307 24 C 4.474519 5.111069 4.479197 5.117667 1.895742 25 H 4.999119 5.758722 4.219446 4.666546 2.489887 26 H 4.212732 4.656712 5.005157 5.767079 2.489688 27 H 5.322697 5.869365 5.325878 5.874038 2.498554 28 C 4.969722 5.871218 3.577225 3.951581 1.890462 29 H 5.444880 6.449822 3.187502 3.275186 2.483368 30 H 5.724221 6.505449 4.649095 4.965023 2.500984 31 H 5.032179 5.936990 3.627177 3.996454 2.474559 32 C 3.579205 3.954671 4.967750 5.868773 1.890460 33 H 4.650449 4.967198 5.722684 6.503487 2.500988 34 H 3.187733 3.276075 5.443841 6.448754 2.483315 35 H 3.632421 4.004280 5.027897 5.931392 2.474582 11 12 13 14 15 11 P 0.000000 12 C 1.892909 0.000000 13 H 2.480497 1.094595 0.000000 14 H 2.500756 1.096509 1.786650 0.000000 15 H 2.488057 1.094571 1.777099 1.784724 0.000000 16 C 1.890017 2.917342 3.172112 3.001118 3.892591 17 H 2.479161 3.892521 4.197766 4.007652 4.783380 18 H 2.498872 3.019157 3.391064 2.693951 4.011473 19 H 2.479215 3.155811 3.020987 3.341747 4.192532 20 C 1.892925 2.929604 3.903432 3.048339 3.156692 21 H 2.500707 3.048807 4.053136 2.761966 3.384334 22 H 2.480543 3.903496 4.792082 4.053079 4.182855 23 H 2.488050 3.156005 4.182456 3.382672 2.991689 24 C 4.075578 4.084590 4.661316 4.851481 3.237679 25 H 3.840612 3.374097 3.879799 4.123599 2.399755 26 H 3.844891 4.080823 4.861773 4.688935 3.337432 27 H 5.171558 5.077529 5.614643 5.803816 4.147062 28 C 5.309214 5.404183 5.412778 6.442566 4.790401 29 H 5.154856 4.924126 4.773013 5.957699 4.315349 30 H 6.119044 6.105707 6.198448 7.085530 5.351795 31 H 5.809131 6.099874 6.008198 7.174940 5.621384 32 C 5.312783 6.150526 6.584841 7.046693 5.635360 33 H 6.121935 6.735063 7.183208 7.605351 6.074291 34 H 5.160808 6.195276 6.769768 6.989323 5.749861 35 H 5.812487 6.782884 7.102536 7.732701 6.370893 16 17 18 19 20 16 C 0.000000 17 H 1.094298 0.000000 18 H 1.096573 1.788835 0.000000 19 H 1.094285 1.772894 1.788851 0.000000 20 C 2.917251 3.155375 3.019221 3.892501 0.000000 21 H 3.000442 3.340440 2.693420 4.007228 1.096510 22 H 3.172601 3.021150 3.391972 4.198115 1.094590 23 H 3.892405 4.192287 4.011138 4.783280 1.094558 24 C 5.962819 6.431349 6.390808 6.433149 4.080291 25 H 5.670690 6.305867 6.009859 6.052576 4.069484 26 H 5.674159 6.052833 6.014317 6.310977 3.373819 27 H 7.057881 7.518855 7.464760 7.520257 5.074484 28 C 7.012359 7.441632 7.741535 7.084334 6.146701 29 H 6.782047 7.346602 7.457968 6.743422 6.188012 30 H 7.898963 8.337927 8.563945 8.041102 6.731621 31 H 7.383234 7.718753 8.213728 7.366941 6.780671 32 C 7.015307 7.086997 7.745448 7.443422 5.410302 33 H 7.901406 8.043162 8.567246 8.339542 6.110565 34 H 6.786972 6.747327 7.464554 7.350070 4.933672 35 H 7.386120 7.370393 8.217518 7.719770 6.106928 21 22 23 24 25 21 H 0.000000 22 H 1.786650 0.000000 23 H 1.784674 1.777159 0.000000 24 C 4.848786 4.654298 3.232312 0.000000 25 H 4.678758 4.849017 3.323353 1.094861 0.000000 26 H 4.126011 3.874138 2.399228 1.094862 1.782953 27 H 5.802075 5.609239 4.143421 1.096524 1.783033 28 C 7.042591 6.581538 5.631396 2.918949 3.157130 29 H 6.981414 6.763510 5.741914 3.172693 3.021177 30 H 7.601815 7.179922 6.070674 3.013010 3.353112 31 H 7.729899 7.101464 6.368920 3.890243 4.189308 32 C 6.449297 5.417674 4.798386 2.918724 3.895811 33 H 7.091256 6.201907 5.358263 3.012791 4.015665 34 H 5.968154 4.780545 4.327618 3.172305 4.203165 35 H 7.182242 6.015174 5.630187 3.890084 4.781841 26 27 28 29 30 26 H 0.000000 27 H 1.783016 0.000000 28 C 3.895783 3.014519 0.000000 29 H 4.203693 3.383172 1.094608 0.000000 30 H 4.015374 2.699807 1.096550 1.788396 0.000000 31 H 4.781644 4.008618 1.094421 1.775171 1.787569 32 C 3.155791 3.014923 2.924358 3.900717 3.035880 33 H 3.351574 2.700214 3.035905 4.041605 2.740507 34 H 3.019549 3.383732 3.900690 4.793298 4.041570 35 H 4.188109 4.008932 3.150112 4.177697 3.372263 31 32 33 34 35 31 H 0.000000 32 C 3.150090 0.000000 33 H 3.372286 1.096550 0.000000 34 H 4.177654 1.094608 1.788398 0.000000 35 H 2.983691 1.094419 1.787572 1.775182 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 0.000670 -0.704407 -0.000104 2 6 0 -1.440735 -2.063562 -0.000322 3 8 0 -2.304584 -2.885454 -0.000480 4 6 0 1.334211 -2.172032 -0.000442 5 8 0 2.118060 -3.069028 -0.000650 6 6 0 0.022107 -0.665588 -2.032116 7 8 0 0.045412 -0.637750 -3.219544 8 6 0 0.022282 -0.666628 2.031940 9 8 0 0.045627 -0.639585 3.219378 10 15 0 -1.938905 1.097806 0.000206 11 15 0 1.978014 1.061423 0.000138 12 6 0 2.118644 2.251340 1.465549 13 1 0 2.156945 1.676766 2.396428 14 1 0 3.023697 2.864672 1.381667 15 1 0 1.243252 2.907659 1.497458 16 6 0 3.702950 0.288923 -0.000665 17 1 0 3.819299 -0.341353 -0.887628 18 1 0 4.476882 1.065778 -0.000217 19 1 0 3.819595 -0.342727 0.885265 20 6 0 2.118161 2.252920 -1.464055 21 1 0 3.023827 2.865365 -1.380298 22 1 0 2.155074 1.679430 -2.395653 23 1 0 1.243354 2.910080 -1.494231 24 6 0 -1.624485 2.967287 -0.004241 25 1 0 -1.051793 3.249385 0.885233 26 1 0 -1.056184 3.245617 -0.897711 27 1 0 -2.574973 3.514038 -0.003073 28 6 0 -3.123726 0.938808 1.464709 29 1 0 -2.584710 1.130545 2.397910 30 1 0 -3.956318 1.646453 1.372780 31 1 0 -3.517265 -0.081897 1.497045 32 6 0 -3.128671 0.933032 -1.459639 33 1 0 -3.960931 1.641067 -1.367718 34 1 0 -2.592753 1.121083 -2.395372 35 1 0 -3.522335 -0.087778 -1.486636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3508943 0.2946653 0.2523768 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2983317812 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28322. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360239327 A.U. after 12 cycles Convg = 0.8401D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28322. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000064242 -0.000041512 -0.000003938 2 6 0.000010111 -0.000043230 0.000001380 3 8 0.000015371 0.000032849 -0.000000310 4 6 0.000023503 0.000047766 0.000000044 5 8 -0.000009819 -0.000054921 -0.000000203 6 6 -0.000041022 0.000007999 -0.000061212 7 8 0.000030254 0.000000040 0.000070343 8 6 -0.000044856 0.000003284 0.000054256 9 8 0.000035139 0.000001811 -0.000066092 10 15 -0.000045136 0.000055170 0.000003659 11 15 0.000081097 0.000002195 -0.000000476 12 6 0.000009138 0.000005237 -0.000003283 13 1 0.000009170 0.000002908 0.000006055 14 1 0.000000749 -0.000000555 -0.000013196 15 1 -0.000010056 -0.000002313 0.000009286 16 6 -0.000016990 0.000000702 -0.000006133 17 1 0.000002931 -0.000000013 0.000006703 18 1 -0.000000820 0.000001376 0.000001369 19 1 0.000001937 -0.000000658 -0.000001063 20 6 0.000011871 0.000006400 0.000013575 21 1 0.000000778 -0.000002712 0.000012478 22 1 0.000007476 0.000003899 -0.000007672 23 1 -0.000013519 -0.000001704 -0.000013637 24 6 -0.000001612 -0.000020561 -0.000002979 25 1 0.000001151 -0.000000739 -0.000001436 26 1 0.000003479 0.000000313 0.000002736 27 1 -0.000000371 0.000003853 0.000000360 28 6 -0.000013795 -0.000006870 -0.000015490 29 1 0.000001182 0.000001431 0.000007959 30 1 0.000006418 0.000000998 -0.000008621 31 1 0.000008685 0.000002264 0.000008821 32 6 -0.000016339 -0.000009265 0.000015960 33 1 0.000007553 0.000001259 0.000008496 34 1 0.000001344 0.000000859 -0.000008788 35 1 0.000009239 0.000002444 -0.000008951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081097 RMS 0.000022473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078129 RMS 0.000015847 Search for a local minimum. Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 15 Eigenvalues --- 0.00131 0.00164 0.00230 0.00232 0.00238 Eigenvalues --- 0.00238 0.00238 0.00251 0.02710 0.03033 Eigenvalues --- 0.03452 0.03548 0.04872 0.05288 0.05513 Eigenvalues --- 0.05528 0.05538 0.05546 0.05595 0.05668 Eigenvalues --- 0.05706 0.05732 0.05751 0.05754 0.06004 Eigenvalues --- 0.07638 0.08813 0.10344 0.11248 0.12630 Eigenvalues --- 0.13194 0.13288 0.13755 0.14135 0.14185 Eigenvalues --- 0.14467 0.14610 0.15269 0.15459 0.15467 Eigenvalues --- 0.15501 0.15640 0.15891 0.15949 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16056 0.16097 0.16182 0.18278 Eigenvalues --- 0.19675 0.20649 0.21293 0.21296 0.21304 Eigenvalues --- 0.21309 0.21332 0.21679 0.24020 0.24849 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25008 Eigenvalues --- 0.25453 0.28320 0.36952 0.37189 0.37219 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37233 0.37245 0.37251 0.37796 0.38235 Eigenvalues --- 0.61931 0.62431 0.74954 1.010901000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.81070082D-07. Quartic linear search produced a step of -0.38119. Iteration 1 RMS(Cart)= 0.00131738 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74383 -0.00002 0.00002 -0.00023 -0.00021 3.74362 R2 3.74731 0.00001 0.00000 0.00000 -0.00001 3.74731 R3 3.84086 -0.00001 0.00000 0.00001 0.00001 3.84087 R4 3.84089 -0.00001 0.00001 -0.00002 -0.00002 3.84087 R5 5.00329 0.00004 -0.00002 0.00060 0.00058 5.00387 R6 5.00975 0.00008 -0.00008 0.00110 0.00102 5.01077 R7 2.25325 -0.00001 0.00000 0.00002 0.00002 2.25326 R8 2.25109 0.00006 -0.00001 0.00010 0.00009 2.25118 R9 2.24496 -0.00007 0.00001 -0.00008 -0.00007 2.24489 R10 2.24495 -0.00007 0.00001 -0.00007 -0.00006 2.24489 R11 3.58243 -0.00001 0.00001 -0.00007 -0.00006 3.58237 R12 3.57246 -0.00001 0.00001 -0.00008 -0.00007 3.57239 R13 3.57245 -0.00001 0.00001 -0.00008 -0.00007 3.57238 R14 3.57708 0.00000 0.00000 0.00002 0.00002 3.57710 R15 3.57161 0.00000 0.00001 -0.00006 -0.00005 3.57156 R16 3.57711 0.00000 0.00000 -0.00001 -0.00001 3.57710 R17 2.06849 0.00000 0.00000 0.00001 0.00001 2.06850 R18 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07209 R19 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R20 2.06792 -0.00001 0.00000 0.00000 0.00000 2.06792 R21 2.07222 0.00000 0.00000 -0.00003 -0.00002 2.07220 R22 2.06790 0.00000 0.00000 0.00002 0.00002 2.06792 R23 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07209 R24 2.06848 0.00000 0.00000 0.00002 0.00002 2.06850 R25 2.06841 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R27 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R28 2.07213 0.00000 0.00000 -0.00001 -0.00001 2.07212 R29 2.06851 0.00001 0.00000 0.00005 0.00005 2.06856 R30 2.07218 0.00000 0.00000 -0.00002 -0.00002 2.07216 R31 2.06816 -0.00001 0.00000 -0.00002 -0.00002 2.06813 R32 2.07218 0.00000 0.00000 -0.00002 -0.00002 2.07216 R33 2.06851 0.00001 0.00000 0.00005 0.00005 2.06856 R34 2.06815 -0.00001 0.00000 -0.00002 -0.00002 2.06813 A1 1.55233 0.00003 -0.00004 0.00014 0.00010 1.55243 A2 1.59146 0.00001 -0.00001 0.00011 0.00010 1.59157 A3 1.59140 0.00001 -0.00001 0.00013 0.00011 1.59151 A4 1.50474 -0.00002 0.00003 -0.00014 -0.00011 1.50464 A5 1.57767 0.00000 0.00000 0.00005 0.00005 1.57771 A6 1.57757 0.00000 0.00000 0.00004 0.00004 1.57761 A7 1.56218 0.00000 0.00003 0.00000 0.00002 1.56221 A8 1.56564 0.00000 0.00000 -0.00004 -0.00004 1.56560 A9 1.55030 0.00000 0.00001 -0.00008 -0.00007 1.55023 A10 1.56582 0.00000 0.00000 -0.00003 -0.00003 1.56579 A11 1.55039 -0.00001 0.00001 -0.00016 -0.00014 1.55025 A12 1.66394 -0.00001 -0.00002 0.00000 -0.00002 1.66392 A13 2.15287 -0.00003 0.00004 -0.00042 -0.00038 2.15250 A14 1.98446 0.00002 -0.00001 0.00027 0.00026 1.98473 A15 1.98409 0.00001 -0.00001 0.00022 0.00021 1.98430 A16 1.76064 0.00000 -0.00002 -0.00003 -0.00005 1.76059 A17 1.76046 0.00001 -0.00002 -0.00002 -0.00004 1.76041 A18 1.76853 -0.00001 0.00000 0.00000 0.00000 1.76854 A19 2.06485 0.00001 -0.00002 0.00016 0.00014 2.06499 A20 1.99158 -0.00002 0.00004 -0.00015 -0.00011 1.99147 A21 2.06510 0.00001 -0.00002 0.00016 0.00014 2.06524 A22 1.76141 0.00000 -0.00001 -0.00001 -0.00003 1.76138 A23 1.76974 -0.00002 0.00003 -0.00022 -0.00018 1.76956 A24 1.76132 0.00001 -0.00001 0.00002 0.00000 1.76132 A25 1.90815 0.00002 -0.00003 0.00020 0.00017 1.90832 A26 1.93234 -0.00002 0.00000 -0.00013 -0.00012 1.93221 A27 1.91780 0.00000 0.00002 0.00000 0.00001 1.91781 A28 1.90688 0.00000 0.00000 0.00001 0.00001 1.90688 A29 1.89435 -0.00001 0.00000 -0.00011 -0.00011 1.89425 A30 1.90387 0.00001 0.00001 0.00003 0.00004 1.90392 A31 1.91006 0.00000 0.00000 0.00005 0.00005 1.91011 A32 1.93325 0.00000 -0.00001 0.00003 0.00003 1.93328 A33 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A34 1.91063 0.00000 0.00000 0.00002 0.00002 1.91064 A35 1.88852 0.00000 0.00001 -0.00009 -0.00008 1.88845 A36 1.91067 0.00000 0.00000 -0.00002 -0.00002 1.91065 A37 1.93225 -0.00002 0.00000 -0.00011 -0.00011 1.93214 A38 1.90820 0.00002 -0.00002 0.00017 0.00014 1.90834 A39 1.91778 0.00001 0.00001 0.00003 0.00004 1.91782 A40 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A41 1.90381 0.00001 0.00000 0.00009 0.00009 1.90390 A42 1.89447 -0.00001 0.00000 -0.00017 -0.00016 1.89430 A43 1.91658 0.00000 0.00001 -0.00005 -0.00004 1.91655 A44 1.91633 0.00000 0.00001 0.00001 0.00002 1.91634 A45 1.92617 0.00000 -0.00002 0.00013 0.00011 1.92628 A46 1.90283 0.00000 0.00000 -0.00009 -0.00009 1.90274 A47 1.90083 0.00000 0.00000 0.00000 0.00000 1.90082 A48 1.90080 0.00000 0.00000 0.00001 0.00001 1.90080 A49 1.91462 0.00001 -0.00001 0.00006 0.00005 1.91467 A50 1.93547 -0.00002 0.00000 -0.00014 -0.00015 1.93533 A51 1.90360 0.00001 0.00000 0.00015 0.00015 1.90375 A52 1.90956 0.00000 0.00000 -0.00005 -0.00004 1.90952 A53 1.89151 -0.00001 0.00001 -0.00008 -0.00007 1.89144 A54 1.90850 0.00000 0.00000 0.00006 0.00006 1.90856 A55 1.93548 -0.00002 0.00000 -0.00015 -0.00015 1.93533 A56 1.91456 0.00001 0.00000 0.00005 0.00005 1.91460 A57 1.90363 0.00001 0.00000 0.00016 0.00016 1.90380 A58 1.90957 0.00000 0.00000 -0.00005 -0.00005 1.90952 A59 1.90851 0.00001 0.00000 0.00007 0.00007 1.90858 A60 1.89153 -0.00001 0.00001 -0.00008 -0.00008 1.89146 A61 3.14607 -0.00008 0.00007 -0.00048 -0.00042 3.14565 A62 3.16097 0.00002 0.00002 0.00026 0.00028 3.16125 A63 3.14525 0.00000 0.00001 -0.00001 0.00000 3.14525 A64 3.14532 0.00000 0.00001 -0.00003 -0.00003 3.14530 A65 3.14158 0.00000 0.00000 0.00003 0.00003 3.14161 A66 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A67 3.15448 0.00001 -0.00001 0.00009 0.00008 3.15457 A68 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 A69 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A70 3.12980 -0.00006 0.00003 -0.00033 -0.00031 3.12949 A71 3.15320 0.00007 -0.00003 0.00039 0.00035 3.15355 D1 -3.13859 0.00000 -0.00004 0.00005 0.00001 -3.13858 D2 1.00854 0.00000 -0.00004 0.00020 0.00016 1.00869 D3 -1.00321 0.00000 -0.00003 -0.00015 -0.00018 -1.00338 D4 -1.54674 0.00001 -0.00005 0.00017 0.00012 -1.54662 D5 2.60039 0.00001 -0.00005 0.00032 0.00026 2.60065 D6 0.58864 0.00000 -0.00004 -0.00003 -0.00007 0.58857 D7 1.55283 -0.00001 -0.00003 -0.00008 -0.00010 1.55272 D8 -0.58323 -0.00001 -0.00003 0.00007 0.00004 -0.58320 D9 -2.59498 -0.00001 -0.00002 -0.00028 -0.00029 -2.59527 D10 0.00299 0.00000 -0.00004 0.00009 0.00004 0.00303 D11 -2.13307 0.00000 -0.00004 0.00023 0.00019 -2.13289 D12 2.13837 0.00000 -0.00003 -0.00011 -0.00015 2.13822 D13 -2.06746 0.00000 0.00008 -0.00032 -0.00024 -2.06770 D14 0.00033 0.00000 0.00009 -0.00034 -0.00026 0.00008 D15 2.06821 0.00000 0.00008 -0.00031 -0.00023 2.06798 D16 2.63788 -0.00001 0.00009 -0.00037 -0.00028 2.63759 D17 -1.57751 -0.00001 0.00009 -0.00039 -0.00030 -1.57781 D18 0.49036 0.00000 0.00009 -0.00037 -0.00028 0.49009 D19 -0.48971 0.00000 0.00008 -0.00028 -0.00020 -0.48991 D20 1.57809 0.00000 0.00008 -0.00030 -0.00022 1.57787 D21 -2.63722 0.00001 0.00008 -0.00027 -0.00019 -2.63742 D22 1.07418 0.00000 0.00009 -0.00033 -0.00024 1.07394 D23 -3.14121 0.00000 0.00009 -0.00034 -0.00026 -3.14147 D24 -1.07334 0.00000 0.00008 -0.00032 -0.00023 -1.07357 D25 -1.04558 0.00000 0.00009 -0.00011 -0.00002 -1.04560 D26 1.04642 0.00000 0.00011 -0.00025 -0.00015 1.04627 D27 -3.14127 0.00000 0.00010 -0.00016 -0.00006 -3.14133 D28 1.18949 0.00001 0.00009 -0.00007 0.00002 1.18951 D29 -3.00170 0.00000 0.00011 -0.00021 -0.00010 -3.00180 D30 -0.90620 0.00001 0.00010 -0.00012 -0.00002 -0.90622 D31 3.00326 0.00000 0.00008 -0.00008 0.00000 3.00326 D32 -1.18793 -0.00001 0.00010 -0.00022 -0.00012 -1.18806 D33 0.90756 0.00000 0.00009 -0.00013 -0.00004 0.90753 D34 1.11829 -0.00001 -0.00016 0.00106 0.00090 1.11919 D35 -3.05365 -0.00001 -0.00017 0.00095 0.00078 -3.05287 D36 -0.95093 -0.00001 -0.00017 0.00103 0.00086 -0.95007 D37 -1.22195 0.00001 -0.00020 0.00144 0.00124 -1.22072 D38 0.88929 0.00001 -0.00021 0.00132 0.00112 0.89041 D39 2.99200 0.00001 -0.00021 0.00141 0.00120 2.99320 D40 -3.02924 0.00001 -0.00018 0.00147 0.00129 -3.02795 D41 -0.91800 0.00000 -0.00018 0.00136 0.00117 -0.91682 D42 1.18472 0.00000 -0.00018 0.00144 0.00126 1.18598 D43 3.05395 0.00001 0.00027 -0.00076 -0.00049 3.05346 D44 -1.11803 0.00001 0.00027 -0.00089 -0.00062 -1.11865 D45 0.95120 0.00001 0.00028 -0.00086 -0.00059 0.95062 D46 -0.88939 -0.00001 0.00031 -0.00118 -0.00086 -0.89025 D47 1.22181 -0.00001 0.00031 -0.00130 -0.00099 1.22082 D48 -2.99214 -0.00001 0.00032 -0.00127 -0.00096 -2.99310 D49 0.91804 0.00000 0.00029 -0.00121 -0.00092 0.91712 D50 3.02924 -0.00001 0.00029 -0.00133 -0.00105 3.02819 D51 -1.18471 -0.00001 0.00029 -0.00131 -0.00102 -1.18573 D52 0.95419 0.00000 0.00054 0.00288 0.00342 0.95761 D53 3.05586 0.00000 0.00052 0.00294 0.00346 3.05932 D54 -1.12313 0.00000 0.00055 0.00289 0.00344 -1.11969 D55 -1.23098 0.00001 0.00051 0.00299 0.00350 -1.22748 D56 0.87070 0.00001 0.00049 0.00304 0.00354 0.87423 D57 2.97489 0.00001 0.00052 0.00300 0.00352 2.97841 D58 -3.03966 0.00001 0.00052 0.00303 0.00355 -3.03611 D59 -0.93798 0.00001 0.00050 0.00308 0.00358 -0.93440 D60 1.16621 0.00001 0.00053 0.00304 0.00356 1.16977 D61 1.03375 0.00000 0.00015 -0.00019 -0.00004 1.03371 D62 -3.14128 0.00000 0.00014 -0.00011 0.00003 -3.14125 D63 -1.03303 0.00000 0.00014 -0.00011 0.00003 -1.03301 D64 -3.01568 0.00001 0.00014 -0.00009 0.00005 -3.01563 D65 -0.90753 0.00001 0.00013 -0.00001 0.00012 -0.90741 D66 1.20072 0.00001 0.00013 -0.00001 0.00012 1.20084 D67 -1.20025 -0.00001 0.00016 -0.00031 -0.00015 -1.20040 D68 0.90790 -0.00001 0.00015 -0.00023 -0.00008 0.90782 D69 3.01615 -0.00001 0.00015 -0.00023 -0.00008 3.01607 D70 -3.05495 0.00000 -0.00016 -0.00315 -0.00330 -3.05825 D71 -0.95329 0.00000 -0.00017 -0.00311 -0.00328 -0.95657 D72 1.12419 0.00000 -0.00017 -0.00320 -0.00337 1.12082 D73 0.93905 -0.00001 -0.00014 -0.00329 -0.00343 0.93563 D74 3.04071 -0.00001 -0.00015 -0.00325 -0.00340 3.03731 D75 -1.16500 -0.00001 -0.00015 -0.00334 -0.00350 -1.16849 D76 -0.86970 -0.00001 -0.00013 -0.00322 -0.00335 -0.87305 D77 1.23196 -0.00001 -0.00014 -0.00319 -0.00333 1.22863 D78 -2.97375 -0.00001 -0.00014 -0.00328 -0.00342 -2.97717 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005725 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-3.042400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185428 0.138640 -0.000612 2 6 0 -2.165902 0.185856 -0.001655 3 8 0 -3.358045 0.209435 -0.002314 4 6 0 -0.269100 -1.842583 -0.000769 5 8 0 -0.342753 -3.031578 -0.000882 6 6 0 -0.141838 0.151034 -2.032610 7 8 0 -0.104790 0.154377 -3.219973 8 6 0 -0.144104 0.150596 2.031433 9 8 0 -0.108512 0.153622 3.218838 10 15 0 -0.297467 2.784203 -0.000638 11 15 0 2.462736 0.004001 0.000822 12 6 0 3.398969 0.751702 1.466278 13 1 0 3.024433 0.314073 2.397060 14 1 0 4.474177 0.554349 1.380874 15 1 0 3.235179 1.833428 1.499841 16 6 0 3.145971 -1.758169 0.000959 17 1 0 2.785876 -2.288498 -0.885927 18 1 0 4.242501 -1.750057 0.001910 19 1 0 2.784334 -2.288990 0.886921 20 6 0 3.400993 0.752149 -1.463108 21 1 0 4.475926 0.553662 -1.376853 22 1 0 3.026917 0.315710 -2.394632 23 1 0 3.238310 1.834056 -1.495805 24 6 0 1.240960 3.891875 -0.004592 25 1 0 1.846065 3.689661 0.885171 26 1 0 1.841133 3.689789 -0.897718 27 1 0 0.950029 4.949093 -0.003723 28 6 0 -1.252032 3.504826 1.463336 29 1 0 -0.733762 3.263224 2.396741 30 1 0 -1.346938 4.593299 1.370475 31 1 0 -2.249328 3.055325 1.496216 32 6 0 -1.258385 3.503785 -1.460961 33 1 0 -1.352628 4.592360 -1.368612 34 1 0 -0.744255 3.261265 -2.396417 35 1 0 -2.255910 3.054477 -1.489074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981037 0.000000 3 O 3.173407 1.192376 0.000000 4 C 1.982989 2.777125 3.708417 0.000000 5 O 3.174119 3.698074 4.426753 1.191274 0.000000 6 C 2.032503 2.867546 3.803879 2.849400 3.781177 7 O 3.220409 3.821876 4.576027 3.791849 4.535359 8 C 2.032500 2.867465 3.803814 2.849251 3.781004 9 O 3.220404 3.821710 4.575849 3.791635 4.535081 10 P 2.647935 3.200384 3.999571 4.626873 5.815957 11 P 2.651584 4.632209 5.824405 3.297393 4.133462 12 C 3.921162 5.782974 6.935996 4.726232 5.519624 13 H 4.010339 5.719253 6.819382 4.609567 5.318030 14 H 4.877831 6.792482 7.960896 5.491166 6.162056 15 H 4.101734 5.843001 6.954454 5.295741 6.222705 16 C 3.833550 5.656433 6.795123 3.416115 3.713862 17 H 3.937439 5.605753 6.690905 3.211733 3.335235 18 H 4.813910 6.694430 7.849071 4.512550 4.760972 19 H 3.937079 5.605289 6.690417 3.211033 3.334412 20 C 3.921442 5.783325 6.936357 4.726590 5.519994 21 H 4.877961 6.792667 7.961089 5.490981 6.161729 22 H 4.010218 5.719140 6.819253 4.610048 5.318746 23 H 4.102685 5.844190 6.955704 5.296672 6.223600 24 C 4.015144 5.034014 5.891623 5.929950 7.102279 25 H 4.185848 5.399906 6.323160 5.988700 7.123978 26 H 4.185978 5.397852 6.320290 5.988718 7.123935 27 H 4.942645 5.691877 6.404988 6.900229 8.084702 28 C 3.822565 3.741246 4.176485 5.630679 6.759830 29 H 3.976304 4.156143 4.686998 5.659790 6.747296 30 H 4.803434 4.688177 5.014715 6.668030 7.812026 31 H 3.873917 3.237967 3.402049 5.491063 6.551848 32 C 3.822049 3.736551 4.170008 5.629786 6.758785 33 H 4.803061 4.684790 5.009840 6.667347 7.811207 34 H 3.975293 4.148988 4.677317 5.658106 6.745343 35 H 3.873567 3.232569 3.394027 5.490324 6.550950 6 7 8 9 10 6 C 0.000000 7 O 1.187945 0.000000 8 C 4.064044 5.251554 0.000000 9 O 5.251555 6.438812 1.187943 0.000000 10 P 3.329671 4.161397 3.329973 4.161814 0.000000 11 P 3.307608 4.121690 3.307640 4.121812 3.917684 12 C 5.014014 5.881672 3.637869 3.966307 4.466155 13 H 5.447370 6.431843 3.193750 3.242902 4.783882 14 H 5.755183 6.503438 4.681321 4.953760 5.445127 15 H 5.168454 6.020902 3.812358 4.117885 3.954112 16 C 4.311629 4.959807 4.311705 4.959975 5.700036 17 H 3.979662 4.446500 4.800516 5.584849 6.001920 18 H 5.193828 5.736404 5.193626 5.736195 6.416450 19 H 4.799986 5.584233 3.979603 4.446656 6.001879 20 C 3.638314 3.966664 5.014120 5.881793 4.466170 21 H 4.681439 4.953734 5.755306 6.503652 5.445600 22 H 3.193617 3.242654 5.447264 6.431815 4.782906 23 H 3.813939 4.119514 5.168769 6.021042 3.954748 24 C 4.474247 5.110637 4.478948 5.117238 1.895709 25 H 4.998708 5.758148 4.218965 4.665828 2.489827 26 H 4.212238 4.656031 5.004696 5.766423 2.489669 27 H 5.322587 5.869089 5.325839 5.873837 2.498601 28 C 4.970120 5.871546 3.577863 3.952215 1.890427 29 H 5.445663 6.450426 3.188980 3.276646 2.483392 30 H 5.724245 6.505319 4.649869 4.965972 2.500834 31 H 5.032796 5.937758 3.627103 3.996298 2.474639 32 C 3.579721 3.955178 4.968129 5.869099 1.890424 33 H 4.651052 4.967929 5.722770 6.503454 2.500829 34 H 3.188855 3.277180 5.444474 6.449241 2.483337 35 H 3.632453 4.004236 5.028540 5.932176 2.474669 11 12 13 14 15 11 P 0.000000 12 C 1.892921 0.000000 13 H 2.480646 1.094601 0.000000 14 H 2.500664 1.096501 1.786651 0.000000 15 H 2.488078 1.094571 1.777036 1.784744 0.000000 16 C 1.889988 2.917297 3.170214 3.002672 3.892837 17 H 2.479172 3.892502 4.196223 4.008807 4.783727 18 H 2.498856 3.019059 3.388372 2.695460 4.012463 19 H 2.479194 3.155826 3.018958 3.344270 4.192048 20 C 1.892920 2.929387 3.903153 3.046158 3.158437 21 H 2.500610 3.046711 4.050512 2.757727 3.384172 22 H 2.480659 3.903222 4.791693 4.050427 4.184945 23 H 2.488074 3.157727 4.184554 3.382351 2.995649 24 C 4.075332 4.084256 4.663623 4.848947 3.236887 25 H 3.840110 3.373544 3.881875 4.121028 2.398553 26 H 3.844321 4.080158 4.863252 4.685710 3.337324 27 H 5.171290 5.077037 5.616968 5.800905 4.146081 28 C 5.309824 5.404768 5.416725 6.442172 4.788525 29 H 5.155633 4.924730 4.777187 5.957567 4.312915 30 H 6.119740 6.106609 6.202785 7.085097 5.350647 31 H 5.809503 6.100068 6.011534 7.174517 5.618973 32 C 5.313383 6.150905 6.587953 7.045386 5.634586 33 H 6.122531 6.735349 7.186284 7.603739 6.073524 34 H 5.161522 6.195532 6.772472 6.987657 5.749386 35 H 5.812987 6.783401 7.105904 7.731837 6.369980 16 17 18 19 20 16 C 0.000000 17 H 1.094296 0.000000 18 H 1.096560 1.788834 0.000000 19 H 1.094294 1.772849 1.788839 0.000000 20 C 2.917229 3.155478 3.019179 3.892484 0.000000 21 H 3.001951 3.342925 2.694920 4.008344 1.096502 22 H 3.170806 3.019304 3.389462 4.196654 1.094600 23 H 3.892674 4.191909 4.012158 4.783617 1.094558 24 C 5.962558 6.431216 6.390672 6.432721 4.080550 25 H 5.670135 6.305427 6.009458 6.051828 4.069544 26 H 5.673665 6.052487 6.013969 6.310338 3.373805 27 H 7.057588 7.518733 7.464517 7.519825 5.074581 28 C 7.012853 7.442201 7.742058 7.084689 6.147516 29 H 6.782808 7.347474 7.458645 6.744155 6.188709 30 H 7.899554 8.338503 8.564634 8.041588 6.732494 31 H 7.383411 7.719089 8.213920 7.366865 6.781471 32 C 7.015962 7.087825 7.746134 7.443949 5.411221 33 H 7.902046 8.044029 8.567966 8.339955 6.111715 34 H 6.787929 6.748576 7.465457 7.350958 4.934553 35 H 7.386615 7.370941 8.218024 7.720236 6.107532 21 22 23 24 25 21 H 0.000000 22 H 1.786651 0.000000 23 H 1.784727 1.777062 0.000000 24 C 4.846831 4.657348 3.232297 0.000000 25 H 4.676260 4.851295 3.324254 1.094861 0.000000 26 H 4.123954 3.877015 2.398658 1.094861 1.782895 27 H 5.799763 5.612321 4.143187 1.096518 1.783026 28 C 7.041701 6.585119 5.631267 2.918841 3.156999 29 H 6.980156 6.766668 5.742107 3.171928 3.020297 30 H 7.600804 7.183621 6.070708 3.013308 3.353707 31 H 7.729287 7.105135 6.368505 3.890289 4.189033 32 C 6.449234 5.422119 4.796820 2.918621 3.895702 33 H 7.091064 6.206678 5.357343 3.012960 4.015723 34 H 5.968326 4.785188 4.325373 3.171683 4.202630 35 H 7.182220 6.019065 5.628138 3.890119 4.781913 26 27 28 29 30 26 H 0.000000 27 H 1.783014 0.000000 28 C 3.895698 3.014506 0.000000 29 H 4.203034 3.382238 1.094632 0.000000 30 H 4.015574 2.700198 1.096541 1.788381 0.000000 31 H 4.781771 4.008997 1.094409 1.775136 1.787591 32 C 3.155765 3.014888 2.924304 3.900636 3.035113 33 H 3.352087 2.700446 3.035256 4.040727 2.739093 34 H 3.018934 3.382950 3.900623 4.793170 4.040671 35 H 4.187970 4.009225 3.150764 4.178524 3.372125 31 32 33 34 35 31 H 0.000000 32 C 3.150869 0.000000 33 H 3.372504 1.096542 0.000000 34 H 4.178546 1.094635 1.788383 0.000000 35 H 2.985297 1.094406 1.787600 1.775144 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 0.000509 -0.704691 -0.000092 2 6 0 -1.441102 -2.063463 -0.000185 3 8 0 -2.305474 -2.884818 -0.000272 4 6 0 1.333882 -2.172465 -0.000419 5 8 0 2.117413 -3.069801 -0.000622 6 6 0 0.021954 -0.665761 -2.032109 7 8 0 0.045459 -0.637646 -3.219489 8 6 0 0.022332 -0.666606 2.031934 9 8 0 0.046007 -0.639123 3.219323 10 15 0 -1.939101 1.097937 0.000215 11 15 0 1.978412 1.061323 0.000064 12 6 0 2.119158 2.251641 1.465152 13 1 0 2.160862 1.677350 2.396066 14 1 0 3.022505 2.867185 1.379214 15 1 0 1.242198 2.905771 1.498908 16 6 0 3.703169 0.288494 -0.000311 17 1 0 3.819562 -0.342042 -0.887082 18 1 0 4.477265 1.065166 0.000117 19 1 0 3.819545 -0.343014 0.885767 20 6 0 2.119072 2.252620 -1.464235 21 1 0 3.023092 2.867207 -1.378514 22 1 0 2.159495 1.679013 -2.395627 23 1 0 1.242744 2.907638 -1.496740 24 6 0 -1.623785 2.967234 -0.004357 25 1 0 -1.050931 3.249072 0.885096 26 1 0 -1.055266 3.245232 -0.897790 27 1 0 -2.573945 3.514540 -0.003237 28 6 0 -3.123962 0.939695 1.464721 29 1 0 -2.585151 1.132486 2.397852 30 1 0 -3.956731 1.647017 1.372020 31 1 0 -3.517159 -0.081097 1.498029 32 6 0 -3.128958 0.933726 -1.459573 33 1 0 -3.961250 1.641636 -1.367064 34 1 0 -2.593219 1.122468 -2.395300 35 1 0 -3.522479 -0.087106 -1.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3508745 0.2946301 0.2523350 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2524736395 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28320. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360239675 A.U. after 11 cycles Convg = 0.6270D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28320. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000304 -0.000024380 -0.000002910 2 6 -0.000009447 -0.000020410 0.000000120 3 8 0.000012278 0.000016952 0.000000240 4 6 -0.000004399 -0.000015980 -0.000001773 5 8 0.000008201 0.000019756 0.000000237 6 6 -0.000026424 0.000005046 -0.000002546 7 8 0.000022251 0.000000804 0.000007324 8 6 -0.000029402 0.000002697 0.000005618 9 8 0.000025935 0.000001604 -0.000009575 10 15 -0.000028083 0.000008474 0.000000544 11 15 0.000031821 0.000008232 0.000002662 12 6 -0.000005045 0.000018048 0.000000070 13 1 -0.000002500 -0.000001891 -0.000000715 14 1 0.000007161 -0.000006788 -0.000004632 15 1 -0.000001337 -0.000006532 0.000002616 16 6 -0.000017069 -0.000010771 0.000001692 17 1 0.000004726 0.000006003 0.000001315 18 1 0.000008634 -0.000001750 -0.000000210 19 1 0.000004966 0.000006351 -0.000001364 20 6 -0.000005785 0.000015900 -0.000000544 21 1 0.000006621 -0.000005127 0.000004394 22 1 -0.000001455 -0.000002119 0.000000787 23 1 -0.000001820 -0.000003867 -0.000002847 24 6 0.000011901 -0.000019281 0.000000586 25 1 -0.000000335 0.000003473 0.000000316 26 1 0.000000519 0.000002480 -0.000000649 27 1 -0.000004364 0.000007560 -0.000000042 28 6 -0.000005094 -0.000011428 0.000009511 29 1 0.000000145 0.000000022 -0.000005928 30 1 -0.000000153 0.000006686 -0.000002949 31 1 0.000001887 0.000002911 -0.000002043 32 6 -0.000004991 -0.000012583 -0.000011153 33 1 -0.000000807 0.000006842 0.000002646 34 1 -0.000000330 0.000000346 0.000006854 35 1 0.000001491 0.000002720 0.000002349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031821 RMS 0.000009818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046068 RMS 0.000007583 Search for a local minimum. Step number 16 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 15 16 Trust test= 1.14D+00 RLast= 1.53D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00125 0.00170 0.00230 0.00232 0.00238 Eigenvalues --- 0.00238 0.00238 0.00248 0.02710 0.02999 Eigenvalues --- 0.03405 0.03458 0.04767 0.05224 0.05502 Eigenvalues --- 0.05529 0.05538 0.05545 0.05594 0.05658 Eigenvalues --- 0.05704 0.05729 0.05749 0.05753 0.06019 Eigenvalues --- 0.06630 0.08225 0.10332 0.11294 0.12632 Eigenvalues --- 0.13190 0.13288 0.13749 0.14135 0.14181 Eigenvalues --- 0.14460 0.14610 0.15209 0.15465 0.15471 Eigenvalues --- 0.15540 0.15652 0.15886 0.15982 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16016 0.16106 0.16124 0.16202 0.18429 Eigenvalues --- 0.19665 0.20276 0.21293 0.21296 0.21307 Eigenvalues --- 0.21314 0.21331 0.21641 0.23549 0.24845 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25026 Eigenvalues --- 0.25488 0.28317 0.36938 0.37204 0.37228 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37240 0.37249 0.37272 0.37858 0.38268 Eigenvalues --- 0.61934 0.62457 0.76653 1.010921000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.15075156D-08. Quartic linear search produced a step of 0.35109. Iteration 1 RMS(Cart)= 0.00052595 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74362 0.00000 -0.00007 0.00000 -0.00007 3.74354 R2 3.74731 0.00000 0.00000 -0.00006 -0.00006 3.74725 R3 3.84087 0.00000 0.00000 -0.00002 -0.00001 3.84086 R4 3.84087 0.00000 -0.00001 -0.00001 -0.00002 3.84085 R5 5.00387 0.00001 0.00020 0.00000 0.00020 5.00407 R6 5.01077 0.00002 0.00036 0.00023 0.00059 5.01135 R7 2.25326 -0.00001 0.00001 0.00000 0.00000 2.25327 R8 2.25118 -0.00002 0.00003 -0.00006 -0.00003 2.25115 R9 2.24489 -0.00001 -0.00003 0.00003 0.00000 2.24489 R10 2.24489 -0.00001 -0.00002 0.00002 0.00000 2.24489 R11 3.58237 0.00001 -0.00002 0.00001 -0.00001 3.58236 R12 3.57239 0.00000 -0.00002 -0.00002 -0.00004 3.57235 R13 3.57238 0.00000 -0.00002 -0.00001 -0.00003 3.57235 R14 3.57710 0.00000 0.00001 -0.00003 -0.00002 3.57708 R15 3.57156 0.00000 -0.00002 0.00000 -0.00001 3.57154 R16 3.57710 0.00000 0.00000 -0.00002 -0.00003 3.57707 R17 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R18 2.07209 0.00001 -0.00001 0.00002 0.00002 2.07210 R19 2.06844 -0.00001 0.00000 -0.00001 -0.00001 2.06843 R20 2.06792 0.00000 0.00000 -0.00001 -0.00001 2.06791 R21 2.07220 0.00001 -0.00001 0.00002 0.00001 2.07221 R22 2.06792 -0.00001 0.00001 -0.00001 -0.00001 2.06791 R23 2.07209 0.00001 -0.00001 0.00002 0.00001 2.07210 R24 2.06850 0.00000 0.00001 0.00000 0.00001 2.06850 R25 2.06842 0.00000 0.00000 -0.00001 -0.00001 2.06841 R26 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R27 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R28 2.07212 0.00001 0.00000 0.00002 0.00001 2.07213 R29 2.06856 0.00000 0.00002 -0.00002 0.00000 2.06855 R30 2.07216 0.00001 -0.00001 0.00002 0.00001 2.07218 R31 2.06813 0.00000 -0.00001 0.00000 -0.00001 2.06812 R32 2.07216 0.00001 -0.00001 0.00002 0.00001 2.07218 R33 2.06856 -0.00001 0.00002 -0.00002 0.00000 2.06856 R34 2.06813 0.00000 -0.00001 0.00000 -0.00001 2.06812 A1 1.55243 0.00002 0.00003 0.00014 0.00017 1.55260 A2 1.59157 0.00001 0.00004 0.00010 0.00014 1.59171 A3 1.59151 0.00001 0.00004 0.00011 0.00015 1.59166 A4 1.50464 -0.00002 -0.00004 -0.00016 -0.00020 1.50444 A5 1.57771 0.00000 0.00002 0.00003 0.00005 1.57776 A6 1.57761 0.00000 0.00001 0.00004 0.00005 1.57766 A7 1.56221 0.00000 0.00001 -0.00007 -0.00006 1.56215 A8 1.56560 0.00000 -0.00001 -0.00004 -0.00005 1.56555 A9 1.55023 0.00000 -0.00002 -0.00008 -0.00011 1.55012 A10 1.56579 0.00000 -0.00001 -0.00002 -0.00003 1.56576 A11 1.55025 -0.00001 -0.00005 -0.00013 -0.00018 1.55006 A12 1.66392 0.00001 -0.00001 0.00009 0.00008 1.66400 A13 2.15250 -0.00001 -0.00013 -0.00020 -0.00033 2.15217 A14 1.98473 0.00001 0.00009 0.00006 0.00015 1.98488 A15 1.98430 0.00000 0.00007 0.00003 0.00011 1.98441 A16 1.76059 0.00000 -0.00002 0.00006 0.00004 1.76064 A17 1.76041 0.00000 -0.00001 0.00007 0.00005 1.76047 A18 1.76854 -0.00001 0.00000 0.00001 0.00001 1.76855 A19 2.06499 0.00000 0.00005 0.00006 0.00011 2.06510 A20 1.99147 -0.00001 -0.00004 -0.00018 -0.00022 1.99126 A21 2.06524 0.00000 0.00005 0.00006 0.00011 2.06535 A22 1.76138 0.00000 -0.00001 0.00001 0.00000 1.76138 A23 1.76956 0.00000 -0.00006 0.00000 -0.00006 1.76950 A24 1.76132 0.00000 0.00000 0.00004 0.00004 1.76137 A25 1.90832 -0.00001 0.00006 -0.00004 0.00002 1.90835 A26 1.93221 -0.00001 -0.00004 -0.00004 -0.00008 1.93213 A27 1.91781 0.00000 0.00000 0.00002 0.00002 1.91783 A28 1.90688 0.00000 0.00000 0.00001 0.00001 1.90689 A29 1.89425 0.00000 -0.00004 0.00002 -0.00002 1.89423 A30 1.90392 0.00000 0.00001 0.00003 0.00005 1.90396 A31 1.91011 0.00000 0.00002 -0.00003 -0.00001 1.91010 A32 1.93328 0.00000 0.00001 0.00005 0.00006 1.93333 A33 1.91014 0.00000 0.00000 -0.00003 -0.00003 1.91011 A34 1.91064 0.00000 0.00001 -0.00002 -0.00001 1.91063 A35 1.88845 0.00000 -0.00003 0.00004 0.00001 1.88846 A36 1.91065 0.00000 -0.00001 -0.00002 -0.00002 1.91063 A37 1.93214 -0.00001 -0.00004 -0.00003 -0.00007 1.93208 A38 1.90834 0.00000 0.00005 -0.00003 0.00002 1.90836 A39 1.91782 0.00000 0.00001 0.00001 0.00003 1.91784 A40 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A41 1.90390 0.00000 0.00003 0.00003 0.00006 1.90396 A42 1.89430 0.00000 -0.00006 0.00002 -0.00004 1.89427 A43 1.91655 0.00000 -0.00001 0.00001 -0.00001 1.91654 A44 1.91634 0.00000 0.00001 0.00000 0.00001 1.91635 A45 1.92628 0.00000 0.00004 0.00001 0.00005 1.92633 A46 1.90274 0.00000 -0.00003 0.00002 -0.00002 1.90272 A47 1.90082 0.00000 0.00000 -0.00002 -0.00002 1.90080 A48 1.90080 0.00000 0.00000 -0.00001 -0.00001 1.90079 A49 1.91467 0.00000 0.00002 -0.00003 -0.00001 1.91466 A50 1.93533 0.00000 -0.00005 0.00001 -0.00004 1.93529 A51 1.90375 0.00000 0.00005 -0.00002 0.00004 1.90379 A52 1.90952 0.00000 -0.00002 0.00001 -0.00001 1.90951 A53 1.89144 0.00000 -0.00003 0.00004 0.00001 1.89145 A54 1.90856 0.00000 0.00002 -0.00002 0.00001 1.90856 A55 1.93533 0.00000 -0.00005 0.00002 -0.00003 1.93529 A56 1.91460 0.00000 0.00002 -0.00003 -0.00001 1.91459 A57 1.90380 0.00000 0.00006 -0.00002 0.00004 1.90384 A58 1.90952 0.00000 -0.00002 0.00001 -0.00001 1.90951 A59 1.90858 0.00000 0.00002 -0.00002 0.00001 1.90858 A60 1.89146 0.00000 -0.00003 0.00004 0.00001 1.89147 A61 3.14565 -0.00004 -0.00015 -0.00028 -0.00043 3.14522 A62 3.16125 -0.00001 0.00010 -0.00012 -0.00002 3.16123 A63 3.14525 0.00000 0.00000 -0.00002 -0.00002 3.14523 A64 3.14530 0.00000 -0.00001 -0.00003 -0.00004 3.14526 A65 3.14161 0.00000 0.00001 0.00002 0.00003 3.14164 A66 3.14164 0.00000 0.00000 0.00001 0.00001 3.14165 A67 3.15457 0.00001 0.00003 0.00007 0.00010 3.15467 A68 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A69 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A70 3.12949 -0.00004 -0.00011 -0.00021 -0.00031 3.12918 A71 3.15355 0.00005 0.00012 0.00024 0.00037 3.15392 D1 -3.13858 0.00000 0.00000 0.00012 0.00012 -3.13845 D2 1.00869 0.00000 0.00005 0.00015 0.00020 1.00890 D3 -1.00338 0.00000 -0.00006 0.00007 0.00001 -1.00337 D4 -1.54662 0.00001 0.00004 0.00022 0.00027 -1.54635 D5 2.60065 0.00001 0.00009 0.00026 0.00035 2.60100 D6 0.58857 0.00001 -0.00002 0.00018 0.00015 0.58873 D7 1.55272 -0.00001 -0.00004 0.00000 -0.00003 1.55269 D8 -0.58320 -0.00001 0.00001 0.00004 0.00005 -0.58315 D9 -2.59527 -0.00001 -0.00010 -0.00004 -0.00014 -2.59542 D10 0.00303 0.00000 0.00002 0.00014 0.00015 0.00319 D11 -2.13289 0.00000 0.00007 0.00017 0.00024 -2.13265 D12 2.13822 0.00000 -0.00005 0.00009 0.00004 2.13827 D13 -2.06770 0.00000 -0.00008 -0.00010 -0.00019 -2.06788 D14 0.00008 0.00000 -0.00009 -0.00019 -0.00028 -0.00020 D15 2.06798 0.00000 -0.00008 -0.00024 -0.00032 2.06766 D16 2.63759 0.00000 -0.00010 -0.00014 -0.00024 2.63736 D17 -1.57781 0.00000 -0.00011 -0.00022 -0.00033 -1.57814 D18 0.49009 -0.00001 -0.00010 -0.00027 -0.00037 0.48972 D19 -0.48991 0.00000 -0.00007 -0.00006 -0.00013 -0.49004 D20 1.57787 0.00000 -0.00008 -0.00015 -0.00022 1.57765 D21 -2.63742 0.00000 -0.00007 -0.00019 -0.00026 -2.63768 D22 1.07394 0.00000 -0.00008 -0.00009 -0.00018 1.07376 D23 -3.14147 0.00000 -0.00009 -0.00018 -0.00027 3.14145 D24 -1.07357 0.00000 -0.00008 -0.00022 -0.00031 -1.07388 D25 -1.04560 0.00000 -0.00001 -0.00022 -0.00023 -1.04583 D26 1.04627 0.00000 -0.00005 -0.00020 -0.00025 1.04602 D27 -3.14133 0.00000 -0.00002 -0.00021 -0.00023 -3.14156 D28 1.18951 0.00000 0.00001 -0.00023 -0.00022 1.18929 D29 -3.00180 0.00000 -0.00004 -0.00020 -0.00024 -3.00204 D30 -0.90622 0.00000 -0.00001 -0.00021 -0.00022 -0.90644 D31 3.00326 0.00000 0.00000 -0.00019 -0.00019 3.00307 D32 -1.18806 0.00000 -0.00004 -0.00016 -0.00020 -1.18826 D33 0.90753 0.00000 -0.00001 -0.00017 -0.00019 0.90734 D34 1.11919 0.00000 0.00031 -0.00024 0.00007 1.11926 D35 -3.05287 -0.00001 0.00027 -0.00024 0.00003 -3.05284 D36 -0.95007 -0.00001 0.00030 -0.00026 0.00004 -0.95003 D37 -1.22072 0.00001 0.00043 -0.00008 0.00036 -1.22036 D38 0.89041 0.00000 0.00039 -0.00008 0.00032 0.89072 D39 2.99320 0.00000 0.00042 -0.00010 0.00033 2.99353 D40 -3.02795 0.00000 0.00045 -0.00017 0.00029 -3.02766 D41 -0.91682 0.00000 0.00041 -0.00016 0.00025 -0.91657 D42 1.18598 0.00000 0.00044 -0.00019 0.00026 1.18623 D43 3.05346 0.00001 -0.00017 0.00014 -0.00004 3.05342 D44 -1.11865 0.00000 -0.00022 0.00014 -0.00008 -1.11872 D45 0.95062 0.00001 -0.00021 0.00016 -0.00005 0.95057 D46 -0.89025 0.00000 -0.00030 -0.00004 -0.00034 -0.89060 D47 1.22082 -0.00001 -0.00035 -0.00004 -0.00038 1.22044 D48 -2.99310 0.00000 -0.00034 -0.00002 -0.00035 -2.99345 D49 0.91712 0.00000 -0.00032 0.00004 -0.00028 0.91684 D50 3.02819 0.00000 -0.00037 0.00005 -0.00032 3.02787 D51 -1.18573 0.00000 -0.00036 0.00006 -0.00029 -1.18602 D52 0.95761 0.00000 0.00120 -0.00060 0.00060 0.95821 D53 3.05932 -0.00001 0.00121 -0.00064 0.00058 3.05990 D54 -1.11969 0.00000 0.00121 -0.00061 0.00060 -1.11909 D55 -1.22748 0.00000 0.00123 -0.00042 0.00081 -1.22667 D56 0.87423 0.00000 0.00124 -0.00046 0.00078 0.87502 D57 2.97841 0.00000 0.00123 -0.00043 0.00080 2.97921 D58 -3.03611 0.00000 0.00124 -0.00046 0.00078 -3.03533 D59 -0.93440 0.00000 0.00126 -0.00050 0.00075 -0.93365 D60 1.16977 0.00000 0.00125 -0.00048 0.00078 1.17055 D61 1.03371 0.00000 -0.00001 -0.00014 -0.00016 1.03356 D62 -3.14125 0.00000 0.00001 -0.00015 -0.00014 -3.14139 D63 -1.03301 0.00000 0.00001 -0.00016 -0.00015 -1.03316 D64 -3.01563 0.00000 0.00002 -0.00016 -0.00014 -3.01577 D65 -0.90741 0.00000 0.00004 -0.00017 -0.00013 -0.90754 D66 1.20084 0.00000 0.00004 -0.00018 -0.00014 1.20070 D67 -1.20040 0.00000 -0.00005 -0.00014 -0.00020 -1.20059 D68 0.90782 0.00000 -0.00003 -0.00015 -0.00018 0.90764 D69 3.01607 0.00000 -0.00003 -0.00016 -0.00019 3.01588 D70 -3.05825 0.00000 -0.00116 0.00009 -0.00107 -3.05932 D71 -0.95657 0.00000 -0.00115 0.00005 -0.00110 -0.95767 D72 1.12082 0.00000 -0.00118 0.00006 -0.00112 1.11970 D73 0.93563 0.00000 -0.00120 -0.00005 -0.00125 0.93437 D74 3.03731 0.00000 -0.00120 -0.00009 -0.00128 3.03603 D75 -1.16849 0.00000 -0.00123 -0.00007 -0.00130 -1.16979 D76 -0.87305 0.00000 -0.00118 -0.00007 -0.00125 -0.87430 D77 1.22863 0.00000 -0.00117 -0.00011 -0.00128 1.22735 D78 -2.97717 0.00000 -0.00120 -0.00010 -0.00130 -2.97847 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-4.639952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185575 0.138600 -0.000763 2 6 0 -2.166006 0.185985 -0.001842 3 8 0 -3.358137 0.210177 -0.002521 4 6 0 -0.269069 -1.842599 -0.001097 5 8 0 -0.342587 -3.031586 -0.001316 6 6 0 -0.141657 0.151264 -2.032745 7 8 0 -0.104123 0.154804 -3.220094 8 6 0 -0.143981 0.150475 2.031266 9 8 0 -0.107888 0.153510 3.218658 10 15 0 -0.297912 2.784257 -0.000590 11 15 0 2.462902 0.004025 0.000799 12 6 0 3.399229 0.751836 1.466123 13 1 0 3.025176 0.313865 2.396939 14 1 0 4.474491 0.554906 1.380297 15 1 0 3.234991 1.833478 1.499968 16 6 0 3.145805 -1.758265 0.001297 17 1 0 2.785512 -2.288735 -0.885417 18 1 0 4.242344 -1.750420 0.002143 19 1 0 2.784145 -2.288777 0.887430 20 6 0 3.401366 0.751803 -1.463170 21 1 0 4.476405 0.554210 -1.376100 22 1 0 3.028190 0.314338 -2.394578 23 1 0 3.237807 1.833544 -1.496838 24 6 0 1.240752 3.891595 -0.004624 25 1 0 1.845779 3.689346 0.885184 26 1 0 1.840925 3.689266 -0.897695 27 1 0 0.950099 4.948897 -0.003886 28 6 0 -1.252228 3.504932 1.463495 29 1 0 -0.733738 3.263459 2.396809 30 1 0 -1.347192 4.593398 1.370533 31 1 0 -2.249493 3.055396 1.496637 32 6 0 -1.258850 3.504024 -1.460786 33 1 0 -1.353165 4.592581 -1.368206 34 1 0 -0.744651 3.261748 -2.396265 35 1 0 -2.256339 3.054657 -1.489043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.980999 0.000000 3 O 3.173371 1.192377 0.000000 4 C 1.982958 2.777323 3.708940 0.000000 5 O 3.174072 3.698327 4.427479 1.191257 0.000000 6 C 2.032496 2.867710 3.804080 2.849442 3.781218 7 O 3.220402 3.822235 4.576511 3.791935 4.535469 8 C 2.032490 2.867643 3.804032 2.849296 3.781051 9 O 3.220393 3.822110 4.576388 3.791735 4.535212 10 P 2.648041 3.200125 3.998859 4.626946 5.816015 11 P 2.651894 4.632484 5.824690 3.297528 4.133486 12 C 3.921560 5.783334 6.936304 4.726546 5.519859 13 H 4.011062 5.720042 6.820180 4.610094 5.318411 14 H 4.878201 6.792836 7.961224 5.491597 6.162468 15 H 4.101838 5.842982 6.954274 5.295769 6.222681 16 C 3.833561 5.656452 6.795296 3.415915 3.713519 17 H 3.937248 5.605575 6.690926 3.211156 3.334436 18 H 4.814028 6.694522 7.849285 4.512355 4.760566 19 H 3.937040 5.605287 6.690622 3.211023 3.334380 20 C 3.921835 5.783706 6.936695 4.726592 5.519803 21 H 4.878354 6.793070 7.961478 5.491343 6.162033 22 H 4.011174 5.720256 6.820408 4.610103 5.318369 23 H 4.102514 5.843857 6.955199 5.296174 6.222966 24 C 4.014896 5.033642 5.890894 5.929633 7.101929 25 H 4.185582 5.399516 6.322451 5.988363 7.123605 26 H 4.185500 5.397316 6.319466 5.988112 7.123276 27 H 4.942542 5.691700 6.404403 6.900058 8.084501 28 C 3.822824 3.741338 4.176059 5.630960 6.760117 29 H 3.976628 4.156412 4.686874 5.660185 6.747710 30 H 4.803648 4.688193 5.014160 6.668266 7.812271 31 H 3.874231 3.238198 3.401740 5.491415 6.552213 32 C 3.822260 3.736420 4.169290 5.629986 6.758979 33 H 4.803239 4.684628 5.009039 6.667518 7.811374 34 H 3.975557 4.148955 4.676795 5.658390 6.745628 35 H 3.873814 3.232523 3.393343 5.490569 6.551194 6 7 8 9 10 6 C 0.000000 7 O 1.187947 0.000000 8 C 4.064012 5.251513 0.000000 9 O 5.251512 6.438753 1.187944 0.000000 10 P 3.329673 4.161344 3.330007 4.161790 0.000000 11 P 3.307675 4.121469 3.307580 4.121398 3.918136 12 C 5.014044 5.881373 3.638044 3.966012 4.466636 13 H 5.447695 6.431864 3.194366 3.242997 4.784757 14 H 5.755051 6.502875 4.681625 4.953675 5.445428 15 H 5.168333 6.020516 3.812116 4.117163 3.954372 16 C 4.311732 4.959760 4.311236 4.959114 5.700324 17 H 3.979733 4.446526 4.799866 5.583884 6.002139 18 H 5.193904 5.736241 5.193321 5.735454 6.416948 19 H 4.800161 5.584347 3.978974 4.445587 6.001944 20 C 3.638417 3.966313 5.014196 5.881524 4.467064 21 H 4.681885 4.953895 5.755094 6.502930 5.446029 22 H 3.194597 3.243195 5.447717 6.431895 4.784834 23 H 3.812879 4.117800 5.168824 6.020972 3.955240 24 C 4.473746 5.109945 4.478651 5.116801 1.895706 25 H 4.998224 5.757466 4.218561 4.665196 2.489818 26 H 4.211464 4.655015 5.004169 5.765744 2.489671 27 H 5.322169 5.868450 5.325759 5.873658 2.498641 28 C 4.970327 5.871755 3.578122 3.952485 1.890406 29 H 5.445848 6.450562 3.189374 3.277027 2.483365 30 H 5.724349 6.505397 4.650146 4.966291 2.500792 31 H 5.033239 5.938316 3.627337 3.996594 2.474647 32 C 3.579981 3.955482 4.968265 5.869229 1.890407 33 H 4.651307 4.968245 5.722835 6.503490 2.500793 34 H 3.189179 3.277510 5.444618 6.449339 2.483311 35 H 3.632793 4.004712 5.028808 5.932533 2.474681 11 12 13 14 15 11 P 0.000000 12 C 1.892908 0.000000 13 H 2.480653 1.094602 0.000000 14 H 2.500595 1.096511 1.786666 0.000000 15 H 2.488077 1.094564 1.777020 1.784777 0.000000 16 C 1.889980 2.917284 3.169760 3.002967 3.892890 17 H 2.479154 3.892488 4.195811 4.009040 4.783799 18 H 2.498898 3.019166 3.387893 2.695872 4.012800 19 H 2.479163 3.155715 3.018354 3.344655 4.191831 20 C 1.892905 2.929293 3.903044 3.045598 3.158780 21 H 2.500549 3.045914 4.049648 2.756397 3.383697 22 H 2.480660 3.903086 4.791518 4.049610 4.185456 23 H 2.488079 3.158368 4.185229 3.382633 2.996808 24 C 4.075154 4.084140 4.663885 4.848563 3.236762 25 H 3.839866 3.373375 3.882042 4.120677 2.398357 26 H 3.843845 4.079760 4.863167 4.684989 3.337088 27 H 5.171108 5.076858 5.617243 5.800384 4.145859 28 C 5.310180 5.405145 5.417602 6.442428 4.788551 29 H 5.155898 4.925022 4.778027 5.957785 4.312769 30 H 6.120076 6.106984 6.203670 7.085303 5.350731 31 H 5.809911 6.100441 6.012377 7.174814 5.618956 32 C 5.313913 6.151345 6.588782 7.045584 5.634838 33 H 6.123021 6.735725 7.187044 7.603858 6.073734 34 H 5.162081 6.195922 6.773213 6.987765 5.749621 35 H 5.813538 6.783911 7.106842 7.732137 6.370257 16 17 18 19 20 16 C 0.000000 17 H 1.094290 0.000000 18 H 1.096567 1.788828 0.000000 19 H 1.094290 1.772848 1.788827 0.000000 20 C 2.917262 3.155621 3.019190 3.892481 0.000000 21 H 3.002543 3.343983 2.695488 4.008726 1.096510 22 H 3.170132 3.018683 3.388461 4.196110 1.094604 23 H 3.892810 4.191848 4.012585 4.783730 1.094554 24 C 5.962397 6.431061 6.390768 6.432325 4.080919 25 H 5.669902 6.305203 6.009520 6.051321 4.069862 26 H 5.673314 6.052180 6.013875 6.309780 3.373933 27 H 7.057420 7.518587 7.464567 7.519447 5.074822 28 C 7.012985 7.442265 7.742389 7.084576 6.148253 29 H 6.782849 7.347447 7.458873 6.743964 6.189260 30 H 7.899712 8.338604 8.565012 8.041497 6.733240 31 H 7.383537 7.719145 8.214215 7.366738 6.782271 32 C 7.016435 7.088299 7.746772 7.444224 5.412240 33 H 7.902500 8.044516 8.568619 8.340162 6.112786 34 H 6.788556 6.749265 7.466211 7.351421 4.935580 35 H 7.387049 7.371328 8.218594 7.720518 6.108472 21 22 23 24 25 21 H 0.000000 22 H 1.786663 0.000000 23 H 1.784768 1.777038 0.000000 24 C 4.846497 4.658710 3.232724 0.000000 25 H 4.675754 4.852383 3.325023 1.094861 0.000000 26 H 4.123493 3.878194 2.398740 1.094861 1.782886 27 H 5.799231 5.613645 4.143421 1.096526 1.783019 28 C 7.041824 6.586850 5.631831 2.918875 3.156913 29 H 6.980004 6.768073 5.742675 3.171758 3.019983 30 H 7.600876 7.185429 6.071312 3.013477 3.353795 31 H 7.729570 7.106961 6.369010 3.890351 4.188917 32 C 6.449940 5.424462 4.797055 2.918670 3.895721 33 H 7.091713 6.209112 5.357785 3.013162 4.015824 34 H 5.969165 4.787647 4.325357 3.171511 4.202509 35 H 7.182955 6.021262 5.628217 3.890195 4.781962 26 27 28 29 30 26 H 0.000000 27 H 1.783013 0.000000 28 C 3.895740 3.014711 0.000000 29 H 4.202851 3.382210 1.094631 0.000000 30 H 4.015770 2.700547 1.096549 1.788381 0.000000 31 H 4.781855 4.009278 1.094404 1.775137 1.787596 32 C 3.155946 3.014908 2.924288 3.900596 3.034947 33 H 3.352547 2.700622 3.035077 4.040494 2.738745 34 H 3.018888 3.382621 3.900579 4.793087 4.040435 35 H 4.188078 4.009375 3.150947 4.178727 3.372157 31 32 33 34 35 31 H 0.000000 32 C 3.151030 0.000000 33 H 3.372486 1.096550 0.000000 34 H 4.178734 1.094632 1.788382 0.000000 35 H 2.985688 1.094401 1.787605 1.775145 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 0.000343 -0.704844 -0.000082 2 6 0 -1.441589 -2.063220 -0.000048 3 8 0 -2.306523 -2.883984 -0.000056 4 6 0 1.333576 -2.172703 -0.000419 5 8 0 2.117044 -3.070073 -0.000627 6 6 0 0.021831 -0.665731 -2.032088 7 8 0 0.045544 -0.637277 -3.219458 8 6 0 0.022429 -0.666395 2.031924 9 8 0 0.046462 -0.638419 3.219295 10 15 0 -1.939238 1.097973 0.000221 11 15 0 1.978725 1.061098 -0.000010 12 6 0 2.119669 2.251707 1.464806 13 1 0 2.161862 1.677614 2.395821 14 1 0 3.022862 2.867425 1.378371 15 1 0 1.242560 2.905615 1.498772 16 6 0 3.703199 0.287656 0.000059 17 1 0 3.819439 -0.343242 -0.886466 18 1 0 4.477621 1.064013 0.000290 19 1 0 3.819236 -0.343565 0.886382 20 6 0 2.119990 2.252082 -1.464487 21 1 0 3.023562 2.867237 -1.378026 22 1 0 2.161674 1.678263 -2.395697 23 1 0 1.243266 2.906513 -1.498036 24 6 0 -1.623198 2.967142 -0.004648 25 1 0 -1.050325 3.248908 0.884815 26 1 0 -1.054465 3.244767 -0.898062 27 1 0 -2.573128 3.514867 -0.003721 28 6 0 -3.123979 0.940314 1.464860 29 1 0 -2.585067 1.133368 2.397877 30 1 0 -3.956665 1.647721 1.371979 31 1 0 -3.517305 -0.080411 1.498551 32 6 0 -3.129272 0.933912 -1.459416 33 1 0 -3.961482 1.641910 -1.366756 34 1 0 -2.593627 1.122675 -2.395190 35 1 0 -3.522901 -0.086873 -1.487125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3509000 0.2945957 0.2523197 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2398518237 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28318. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360239696 A.U. after 11 cycles Convg = 0.4059D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28318. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000021300 0.000000802 -0.000001846 2 6 -0.000006042 -0.000003776 -0.000000289 3 8 0.000004654 0.000001932 0.000000414 4 6 -0.000005615 0.000006332 -0.000001721 5 8 0.000004919 -0.000013306 0.000000042 6 6 -0.000017231 0.000001675 -0.000005989 7 8 0.000015222 0.000001236 0.000008175 8 6 -0.000019778 0.000000407 0.000006156 9 8 0.000018137 0.000001519 -0.000007150 10 15 -0.000007389 -0.000011929 -0.000000418 11 15 -0.000001260 0.000007042 0.000002877 12 6 -0.000003727 0.000011681 0.000002752 13 1 -0.000003311 -0.000001590 -0.000000681 14 1 0.000001498 -0.000003090 0.000001071 15 1 0.000002722 -0.000002997 0.000000887 16 6 -0.000004016 -0.000007790 0.000001357 17 1 0.000003495 0.000003554 -0.000000611 18 1 0.000005154 0.000000850 -0.000000305 19 1 0.000003252 0.000004228 -0.000000175 20 6 -0.000005780 0.000009681 -0.000005294 21 1 0.000002251 -0.000002166 -0.000000985 22 1 -0.000002724 -0.000001416 0.000001476 23 1 0.000002588 -0.000002180 0.000000323 24 6 0.000007745 -0.000005065 0.000000156 25 1 -0.000001545 0.000001669 0.000000746 26 1 -0.000001425 0.000001461 -0.000000896 27 1 -0.000004555 0.000004229 -0.000000069 28 6 -0.000002170 -0.000003606 0.000011243 29 1 -0.000000473 -0.000001027 -0.000003990 30 1 -0.000000950 0.000002228 -0.000000670 31 1 -0.000000572 0.000001531 -0.000003342 32 6 -0.000001474 -0.000004621 -0.000012239 33 1 -0.000001387 0.000002237 0.000000783 34 1 -0.000000668 -0.000000837 0.000004427 35 1 -0.000000845 0.000001101 0.000003786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021300 RMS 0.000005854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032066 RMS 0.000004396 Search for a local minimum. Step number 17 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 14 13 15 16 17 Trust test= 4.54D-01 RLast= 4.74D-03 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00126 0.00167 0.00226 0.00230 0.00235 Eigenvalues --- 0.00238 0.00238 0.00239 0.02687 0.02780 Eigenvalues --- 0.03311 0.03455 0.04760 0.05318 0.05516 Eigenvalues --- 0.05529 0.05542 0.05545 0.05591 0.05637 Eigenvalues --- 0.05701 0.05728 0.05747 0.05753 0.05930 Eigenvalues --- 0.06174 0.08065 0.10680 0.11419 0.12658 Eigenvalues --- 0.13170 0.13287 0.13723 0.14135 0.14167 Eigenvalues --- 0.14424 0.14606 0.14997 0.15471 0.15478 Eigenvalues --- 0.15537 0.15705 0.15907 0.15984 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16028 0.16101 0.16141 0.16182 0.18527 Eigenvalues --- 0.19377 0.19609 0.21254 0.21294 0.21298 Eigenvalues --- 0.21312 0.21341 0.21397 0.23117 0.24887 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25182 Eigenvalues --- 0.25231 0.28382 0.36965 0.37203 0.37224 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37238 Eigenvalues --- 0.37240 0.37251 0.37271 0.37482 0.38346 Eigenvalues --- 0.61936 0.62478 0.78123 1.010331000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66775313D-07. Quartic linear search produced a step of -0.49029. Iteration 1 RMS(Cart)= 0.00090297 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74354 0.00000 0.00004 -0.00002 0.00001 3.74356 R2 3.74725 0.00001 0.00003 -0.00001 0.00002 3.74726 R3 3.84086 0.00000 0.00001 -0.00002 -0.00001 3.84085 R4 3.84085 0.00000 0.00001 -0.00003 -0.00002 3.84083 R5 5.00407 -0.00001 -0.00010 -0.00002 -0.00012 5.00395 R6 5.01135 -0.00001 -0.00029 0.00026 -0.00003 5.01133 R7 2.25327 0.00000 0.00000 -0.00001 -0.00001 2.25326 R8 2.25115 0.00001 0.00001 -0.00002 -0.00001 2.25114 R9 2.24489 -0.00001 0.00000 0.00000 0.00000 2.24489 R10 2.24489 -0.00001 0.00000 0.00000 0.00000 2.24489 R11 3.58236 0.00000 0.00000 -0.00001 0.00000 3.58236 R12 3.57235 0.00000 0.00002 -0.00002 0.00000 3.57235 R13 3.57235 0.00000 0.00002 -0.00001 0.00000 3.57235 R14 3.57708 0.00000 0.00001 0.00000 0.00001 3.57709 R15 3.57154 0.00000 0.00001 0.00001 0.00001 3.57156 R16 3.57707 0.00000 0.00001 0.00000 0.00001 3.57708 R17 2.06850 0.00000 0.00000 -0.00001 -0.00001 2.06849 R18 2.07210 0.00000 -0.00001 0.00002 0.00001 2.07211 R19 2.06843 0.00000 0.00001 0.00001 0.00001 2.06844 R20 2.06791 0.00000 0.00001 -0.00001 0.00000 2.06790 R21 2.07221 0.00000 -0.00001 0.00001 0.00001 2.07222 R22 2.06791 0.00000 0.00000 -0.00001 0.00000 2.06791 R23 2.07210 0.00000 -0.00001 0.00001 0.00001 2.07211 R24 2.06850 0.00000 0.00000 0.00000 -0.00001 2.06849 R25 2.06841 0.00000 0.00000 0.00001 0.00001 2.06842 R26 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R27 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R28 2.07213 0.00000 -0.00001 0.00002 0.00001 2.07214 R29 2.06855 0.00000 0.00000 -0.00001 -0.00001 2.06854 R30 2.07218 0.00000 -0.00001 0.00001 0.00001 2.07218 R31 2.06812 0.00000 0.00000 0.00000 0.00001 2.06813 R32 2.07218 0.00000 -0.00001 0.00001 0.00001 2.07219 R33 2.06856 0.00000 0.00000 -0.00001 -0.00001 2.06855 R34 2.06812 0.00000 0.00000 0.00000 0.00001 2.06812 A1 1.55260 0.00000 -0.00009 0.00021 0.00013 1.55273 A2 1.59171 0.00000 -0.00007 0.00009 0.00002 1.59173 A3 1.59166 0.00001 -0.00007 0.00010 0.00003 1.59169 A4 1.50444 -0.00001 0.00010 -0.00015 -0.00005 1.50439 A5 1.57776 0.00000 -0.00002 0.00003 0.00001 1.57777 A6 1.57766 0.00000 -0.00003 0.00003 0.00001 1.57767 A7 1.56215 0.00001 0.00003 -0.00010 -0.00007 1.56208 A8 1.56555 0.00000 0.00002 -0.00003 -0.00001 1.56554 A9 1.55012 0.00000 0.00005 -0.00007 -0.00002 1.55010 A10 1.56576 0.00000 0.00001 -0.00002 0.00000 1.56576 A11 1.55006 -0.00001 0.00009 -0.00012 -0.00003 1.55003 A12 1.66400 0.00000 -0.00004 0.00003 -0.00001 1.66399 A13 2.15217 0.00000 0.00016 -0.00019 -0.00003 2.15214 A14 1.98488 0.00000 -0.00007 0.00007 0.00000 1.98487 A15 1.98441 0.00000 -0.00005 0.00004 -0.00001 1.98439 A16 1.76064 0.00000 -0.00002 0.00006 0.00004 1.76068 A17 1.76047 0.00000 -0.00003 0.00006 0.00004 1.76051 A18 1.76855 0.00000 -0.00001 -0.00002 -0.00002 1.76852 A19 2.06510 0.00000 -0.00006 0.00012 0.00007 2.06517 A20 1.99126 0.00000 0.00011 -0.00024 -0.00013 1.99113 A21 2.06535 0.00000 -0.00005 0.00012 0.00007 2.06542 A22 1.76138 0.00000 0.00000 0.00003 0.00003 1.76141 A23 1.76950 0.00001 0.00003 -0.00010 -0.00007 1.76943 A24 1.76137 0.00000 -0.00002 0.00005 0.00003 1.76139 A25 1.90835 -0.00001 -0.00001 0.00005 0.00004 1.90839 A26 1.93213 0.00000 0.00004 -0.00007 -0.00003 1.93210 A27 1.91783 0.00001 -0.00001 -0.00001 -0.00002 1.91781 A28 1.90689 0.00000 0.00000 0.00001 0.00000 1.90690 A29 1.89423 0.00000 0.00001 0.00004 0.00005 1.89428 A30 1.90396 0.00000 -0.00002 -0.00001 -0.00004 1.90393 A31 1.91010 0.00000 0.00000 0.00000 0.00001 1.91011 A32 1.93333 0.00000 -0.00003 0.00001 -0.00002 1.93331 A33 1.91011 0.00000 0.00001 -0.00001 0.00000 1.91011 A34 1.91063 0.00000 0.00001 0.00000 0.00000 1.91064 A35 1.88846 0.00000 -0.00001 0.00002 0.00001 1.88847 A36 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A37 1.93208 0.00000 0.00003 -0.00005 -0.00002 1.93205 A38 1.90836 -0.00001 -0.00001 0.00004 0.00003 1.90839 A39 1.91784 0.00000 -0.00001 -0.00001 -0.00002 1.91782 A40 1.90688 0.00000 0.00000 0.00000 0.00000 1.90689 A41 1.90396 0.00000 -0.00003 0.00000 -0.00003 1.90394 A42 1.89427 0.00000 0.00002 0.00002 0.00004 1.89431 A43 1.91654 0.00000 0.00000 -0.00002 -0.00002 1.91652 A44 1.91635 0.00000 0.00000 -0.00001 -0.00001 1.91634 A45 1.92633 0.00000 -0.00002 0.00002 -0.00001 1.92632 A46 1.90272 0.00000 0.00001 0.00003 0.00003 1.90276 A47 1.90080 0.00000 0.00001 -0.00001 0.00000 1.90080 A48 1.90079 0.00000 0.00001 0.00000 0.00000 1.90080 A49 1.91466 0.00000 0.00000 0.00001 0.00001 1.91468 A50 1.93529 0.00000 0.00002 -0.00001 0.00001 1.93530 A51 1.90379 0.00000 -0.00002 -0.00002 -0.00004 1.90375 A52 1.90951 0.00000 0.00000 0.00001 0.00001 1.90953 A53 1.89145 0.00000 -0.00001 0.00002 0.00002 1.89147 A54 1.90856 0.00000 0.00000 -0.00001 -0.00001 1.90855 A55 1.93529 0.00000 0.00002 -0.00001 0.00001 1.93530 A56 1.91459 0.00000 0.00001 0.00000 0.00001 1.91460 A57 1.90384 0.00000 -0.00002 -0.00002 -0.00004 1.90380 A58 1.90951 0.00000 0.00000 0.00001 0.00001 1.90952 A59 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90857 A60 1.89147 0.00000 -0.00001 0.00002 0.00002 1.89149 A61 3.14522 -0.00001 0.00021 -0.00036 -0.00015 3.14507 A62 3.16123 -0.00001 0.00001 -0.00022 -0.00021 3.16102 A63 3.14523 0.00000 0.00001 -0.00003 -0.00002 3.14521 A64 3.14526 0.00000 0.00002 -0.00004 -0.00002 3.14524 A65 3.14164 0.00000 -0.00002 0.00002 0.00001 3.14165 A66 3.14165 0.00000 -0.00001 0.00001 0.00000 3.14165 A67 3.15467 0.00000 -0.00005 0.00007 0.00002 3.15469 A68 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A69 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A70 3.12918 -0.00003 0.00015 -0.00023 -0.00007 3.12911 A71 3.15392 0.00003 -0.00018 0.00026 0.00008 3.15400 D1 -3.13845 0.00000 -0.00006 -0.00001 -0.00007 -3.13853 D2 1.00890 0.00000 -0.00010 0.00000 -0.00010 1.00880 D3 -1.00337 0.00000 0.00000 -0.00005 -0.00006 -1.00343 D4 -1.54635 0.00000 -0.00013 0.00008 -0.00005 -1.54640 D5 2.60100 0.00001 -0.00017 0.00010 -0.00007 2.60092 D6 0.58873 0.00000 -0.00008 0.00004 -0.00003 0.58869 D7 1.55269 -0.00001 0.00002 -0.00011 -0.00010 1.55259 D8 -0.58315 -0.00001 -0.00002 -0.00010 -0.00012 -0.58327 D9 -2.59542 -0.00001 0.00007 -0.00015 -0.00008 -2.59550 D10 0.00319 0.00000 -0.00008 0.00001 -0.00007 0.00312 D11 -2.13265 0.00000 -0.00012 0.00002 -0.00009 -2.13274 D12 2.13827 0.00000 -0.00002 -0.00003 -0.00005 2.13821 D13 -2.06788 0.00000 0.00009 0.00015 0.00024 -2.06765 D14 -0.00020 0.00000 0.00014 0.00009 0.00022 0.00002 D15 2.06766 0.00000 0.00016 0.00005 0.00021 2.06787 D16 2.63736 0.00000 0.00012 0.00011 0.00023 2.63759 D17 -1.57814 0.00000 0.00016 0.00005 0.00022 -1.57793 D18 0.48972 0.00000 0.00018 0.00002 0.00020 0.48992 D19 -0.49004 0.00000 0.00006 0.00018 0.00025 -0.48979 D20 1.57765 0.00000 0.00011 0.00012 0.00023 1.57788 D21 -2.63768 0.00000 0.00013 0.00009 0.00022 -2.63746 D22 1.07376 0.00000 0.00009 0.00015 0.00024 1.07400 D23 3.14145 0.00000 0.00013 0.00010 0.00023 -3.14151 D24 -1.07388 0.00000 0.00015 0.00006 0.00021 -1.07367 D25 -1.04583 0.00000 0.00011 0.00003 0.00015 -1.04568 D26 1.04602 0.00000 0.00012 0.00005 0.00017 1.04619 D27 -3.14156 0.00000 0.00011 0.00005 0.00016 -3.14140 D28 1.18929 0.00000 0.00011 0.00005 0.00016 1.18945 D29 -3.00204 0.00000 0.00012 0.00006 0.00018 -3.00186 D30 -0.90644 0.00000 0.00011 0.00006 0.00017 -0.90627 D31 3.00307 0.00000 0.00009 0.00006 0.00015 3.00322 D32 -1.18826 0.00000 0.00010 0.00007 0.00017 -1.18809 D33 0.90734 0.00000 0.00009 0.00007 0.00016 0.90751 D34 1.11926 0.00000 -0.00004 -0.00079 -0.00083 1.11843 D35 -3.05284 0.00000 -0.00002 -0.00078 -0.00080 -3.05363 D36 -0.95003 0.00000 -0.00002 -0.00081 -0.00083 -0.95086 D37 -1.22036 0.00000 -0.00017 -0.00064 -0.00082 -1.22118 D38 0.89072 0.00000 -0.00016 -0.00063 -0.00079 0.88994 D39 2.99353 0.00000 -0.00016 -0.00066 -0.00082 2.99271 D40 -3.02766 0.00000 -0.00014 -0.00072 -0.00086 -3.02852 D41 -0.91657 0.00000 -0.00012 -0.00071 -0.00083 -0.91740 D42 1.18623 0.00000 -0.00013 -0.00074 -0.00087 1.18537 D43 3.05342 0.00000 0.00002 0.00064 0.00066 3.05408 D44 -1.11872 0.00000 0.00004 0.00064 0.00068 -1.11804 D45 0.95057 0.00000 0.00002 0.00066 0.00069 0.95126 D46 -0.89060 0.00000 0.00017 0.00047 0.00064 -0.88996 D47 1.22044 0.00000 0.00019 0.00048 0.00066 1.22110 D48 -2.99345 0.00000 0.00017 0.00050 0.00067 -2.99278 D49 0.91684 0.00000 0.00014 0.00054 0.00068 0.91752 D50 3.02787 0.00000 0.00016 0.00055 0.00071 3.02858 D51 -1.18602 0.00000 0.00014 0.00057 0.00071 -1.18531 D52 0.95821 0.00000 -0.00029 -0.00201 -0.00230 0.95591 D53 3.05990 0.00000 -0.00028 -0.00201 -0.00229 3.05761 D54 -1.11909 0.00000 -0.00029 -0.00208 -0.00237 -1.12147 D55 -1.22667 0.00000 -0.00040 -0.00180 -0.00220 -1.22887 D56 0.87502 0.00000 -0.00038 -0.00180 -0.00219 0.87283 D57 2.97921 0.00000 -0.00039 -0.00188 -0.00227 2.97694 D58 -3.03533 0.00000 -0.00038 -0.00184 -0.00222 -3.03756 D59 -0.93365 0.00000 -0.00037 -0.00184 -0.00221 -0.93586 D60 1.17055 0.00000 -0.00038 -0.00191 -0.00229 1.16826 D61 1.03356 0.00000 0.00008 0.00000 0.00007 1.03363 D62 -3.14139 0.00000 0.00007 0.00000 0.00007 -3.14133 D63 -1.03316 0.00000 0.00007 -0.00002 0.00005 -1.03310 D64 -3.01577 0.00000 0.00007 0.00003 0.00010 -3.01567 D65 -0.90754 0.00000 0.00006 0.00004 0.00010 -0.90744 D66 1.20070 0.00000 0.00007 0.00002 0.00009 1.20078 D67 -1.20059 0.00000 0.00010 -0.00005 0.00005 -1.20055 D68 0.90764 0.00000 0.00009 -0.00005 0.00004 0.90768 D69 3.01588 0.00000 0.00009 -0.00007 0.00003 3.01591 D70 -3.05932 0.00000 0.00053 0.00189 0.00242 -3.05690 D71 -0.95767 0.00000 0.00054 0.00189 0.00243 -0.95524 D72 1.11970 0.00000 0.00055 0.00193 0.00248 1.12218 D73 0.93437 0.00000 0.00061 0.00172 0.00234 0.93671 D74 3.03603 0.00000 0.00063 0.00172 0.00235 3.03837 D75 -1.16979 0.00000 0.00064 0.00176 0.00240 -1.16739 D76 -0.87430 0.00000 0.00061 0.00170 0.00232 -0.87199 D77 1.22735 0.00000 0.00063 0.00170 0.00232 1.22967 D78 -2.97847 0.00000 0.00064 0.00174 0.00238 -2.97609 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004441 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-2.294200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185545 0.138577 -0.000661 2 6 0 -2.165983 0.185966 -0.001675 3 8 0 -3.358106 0.210345 -0.002312 4 6 0 -0.268789 -1.842641 -0.000885 5 8 0 -0.341910 -3.031649 -0.001040 6 6 0 -0.141647 0.151148 -2.032637 7 8 0 -0.104058 0.154657 -3.219982 8 6 0 -0.143830 0.150577 2.031355 9 8 0 -0.107589 0.153710 3.218741 10 15 0 -0.298006 2.784164 -0.000637 11 15 0 2.462926 0.004156 0.000834 12 6 0 3.399349 0.751720 1.466229 13 1 0 3.023782 0.315321 2.397169 14 1 0 4.474335 0.552816 1.381454 15 1 0 3.237024 1.833696 1.498847 16 6 0 3.145706 -1.758190 0.001021 17 1 0 2.785427 -2.288466 -0.885811 18 1 0 4.242250 -1.750398 0.001921 19 1 0 2.783979 -2.288843 0.887040 20 6 0 3.401433 0.752181 -1.462989 21 1 0 4.476186 0.552477 -1.377149 22 1 0 3.026618 0.316688 -2.394658 23 1 0 3.239877 1.834280 -1.494992 24 6 0 1.240638 3.891527 -0.004673 25 1 0 1.845699 3.689217 0.885100 26 1 0 1.840752 3.689272 -0.897803 27 1 0 0.949959 4.948828 -0.003839 28 6 0 -1.252452 3.504864 1.463352 29 1 0 -0.734472 3.262747 2.396777 30 1 0 -1.346772 4.593421 1.370749 31 1 0 -2.249991 3.055884 1.495914 32 6 0 -1.258951 3.503783 -1.460903 33 1 0 -1.352759 4.592423 -1.368745 34 1 0 -0.745097 3.260883 -2.396406 35 1 0 -2.256655 3.054857 -1.488703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981005 0.000000 3 O 3.173373 1.192373 0.000000 4 C 1.982966 2.777516 3.709264 0.000000 5 O 3.174080 3.698688 4.428088 1.191254 0.000000 6 C 2.032490 2.867744 3.804120 2.849452 3.781229 7 O 3.220393 3.822306 4.576607 3.791955 4.535494 8 C 2.032480 2.867676 3.804070 2.849305 3.781062 9 O 3.220382 3.822186 4.576490 3.791754 4.535241 10 P 2.647977 3.199995 3.998595 4.626898 5.815979 11 P 2.651880 4.632479 5.824684 3.297412 4.133185 12 C 3.921629 5.783402 6.936347 4.726349 5.519400 13 H 4.010063 5.718815 6.818873 4.609608 5.318035 14 H 4.878147 6.792749 7.961107 5.490564 6.160835 15 H 4.103161 5.844575 6.955896 5.296733 6.223344 16 C 3.833400 5.656305 6.795198 3.415539 3.712838 17 H 3.937092 5.605441 6.690861 3.210932 3.333973 18 H 4.813896 6.694398 7.849200 4.511982 4.759846 19 H 3.936808 5.605053 6.690449 3.210436 3.333412 20 C 3.921903 5.783784 6.936753 4.726667 5.519718 21 H 4.878295 6.792986 7.961367 5.490490 6.160656 22 H 4.010104 5.718965 6.819042 4.610050 5.318623 23 H 4.103895 5.845533 6.956914 5.297437 6.224015 24 C 4.014804 5.033513 5.890633 5.929509 7.101749 25 H 4.185400 5.399326 6.322155 5.988112 7.123266 26 H 4.185472 5.397232 6.319253 5.988045 7.123130 27 H 4.942458 5.691568 6.404112 6.899957 8.084364 28 C 3.822763 3.741113 4.175621 5.630932 6.760143 29 H 3.976112 4.155523 4.685749 5.659561 6.747077 30 H 4.803629 4.688316 5.014192 6.668308 7.812377 31 H 3.874578 3.238249 3.401426 5.491914 6.552839 32 C 3.822188 3.736303 4.169013 5.629949 6.758996 33 H 4.803206 4.684770 5.009108 6.667539 7.811460 34 H 3.975109 4.148345 4.676033 5.657857 6.745094 35 H 3.874075 3.232647 3.393199 5.490965 6.551713 6 7 8 9 10 6 C 0.000000 7 O 1.187945 0.000000 8 C 4.063993 5.251490 0.000000 9 O 5.251490 6.438725 1.187943 0.000000 10 P 3.329602 4.161263 3.329947 4.161724 0.000000 11 P 3.307630 4.121373 3.307512 4.121267 3.918060 12 C 5.014121 5.881405 3.637974 3.965795 4.466874 13 H 5.447025 6.431297 3.192918 3.241386 4.783193 14 H 5.755402 6.503340 4.680984 4.952669 5.446497 15 H 5.168923 6.020743 3.814004 4.119081 3.955791 16 C 4.311384 4.959315 4.311228 4.959134 5.700187 17 H 3.979282 4.445933 4.799930 5.584005 6.001888 18 H 5.193636 5.735877 5.193265 5.735386 6.416867 19 H 4.799726 5.583824 3.978981 4.445679 6.001834 20 C 3.638566 3.966425 5.014106 5.881327 4.466909 21 H 4.681358 4.953072 5.755343 6.503246 5.446845 22 H 3.193175 3.241688 5.446919 6.431180 4.782562 23 H 3.815325 4.120513 5.169087 6.020725 3.956260 24 C 4.473678 5.109856 4.478490 5.116580 1.895704 25 H 4.998067 5.757289 4.218305 4.664872 2.489803 26 H 4.211422 4.654923 5.004088 5.765602 2.489661 27 H 5.322157 5.868442 5.325561 5.873380 2.498639 28 C 4.970235 5.871654 3.578116 3.952510 1.890407 29 H 5.445475 6.450243 3.188729 3.276388 2.483372 30 H 5.724435 6.505519 4.649982 4.966053 2.500804 31 H 5.033218 5.938167 3.628143 3.997579 2.474619 32 C 3.579861 3.955349 4.968235 5.869216 1.890409 33 H 4.651071 4.967907 5.722953 6.503665 2.500804 34 H 3.188563 3.276866 5.444318 6.449095 2.483317 35 H 3.633269 4.005267 5.028885 5.932552 2.474655 11 12 13 14 15 11 P 0.000000 12 C 1.892914 0.000000 13 H 2.480687 1.094598 0.000000 14 H 2.500581 1.096514 1.786668 0.000000 15 H 2.488069 1.094571 1.777053 1.784761 0.000000 16 C 1.889986 2.917330 3.171093 3.001932 3.892745 17 H 2.479165 3.892521 4.196960 4.008214 4.783592 18 H 2.498890 3.019151 3.389553 2.694767 4.012106 19 H 2.479169 3.155814 3.019878 3.343168 4.192241 20 C 1.892911 2.929218 3.903112 3.046591 3.157400 21 H 2.500541 3.046978 4.051073 2.758604 3.383548 22 H 2.480687 3.903157 4.791828 4.051008 4.183894 23 H 2.488072 3.156929 4.183641 3.382304 2.993841 24 C 4.075006 4.084358 4.662371 4.850272 3.237406 25 H 3.839607 3.373490 3.880388 4.122270 2.399048 26 H 3.843791 4.080084 4.862093 4.687017 3.337165 27 H 5.170965 5.077039 5.615601 5.802171 4.146418 28 C 5.310174 5.405466 5.415845 6.443398 4.790559 29 H 5.155804 4.925409 4.776169 5.958714 4.315234 30 H 6.119789 6.106836 6.201405 7.086035 5.351979 31 H 5.810327 6.101237 6.011292 7.176002 5.621484 32 C 5.313797 6.151562 6.587322 7.046827 5.635877 33 H 6.122695 6.735771 7.185390 7.605067 6.074518 34 H 5.161826 6.196151 6.771939 6.989158 5.750404 35 H 5.813771 6.784279 7.105496 7.733320 6.371593 16 17 18 19 20 16 C 0.000000 17 H 1.094288 0.000000 18 H 1.096572 1.788831 0.000000 19 H 1.094289 1.772852 1.788830 0.000000 20 C 2.917307 3.155651 3.019244 3.892520 0.000000 21 H 3.001451 3.342310 2.694400 4.007894 1.096514 22 H 3.171527 3.020202 3.390309 4.197286 1.094600 23 H 3.892655 4.192214 4.011909 4.783520 1.094560 24 C 5.962266 6.430792 6.390699 6.432265 4.080590 25 H 5.669732 6.304912 6.009400 6.051246 4.069400 26 H 5.673238 6.051934 6.013876 6.309770 3.373672 27 H 7.057295 7.518327 7.464506 7.519387 5.074514 28 C 7.012983 7.442157 7.742435 7.084628 6.148120 29 H 6.782715 7.347178 7.458868 6.743808 6.189220 30 H 7.899460 8.338314 8.564747 8.041308 6.732804 31 H 7.384007 7.719464 8.214716 7.367340 6.782385 32 C 7.016166 7.087867 7.746579 7.443967 5.412070 33 H 7.902071 8.043906 8.568210 8.339844 6.112175 34 H 6.788011 6.748464 7.465825 7.350841 4.935440 35 H 7.387164 7.371374 8.218771 7.720575 6.108759 21 22 23 24 25 21 H 0.000000 22 H 1.786664 0.000000 23 H 1.784759 1.777066 0.000000 24 C 4.847857 4.656311 3.232689 0.000000 25 H 4.677219 4.850293 3.324059 1.094863 0.000000 26 H 4.124896 3.875716 2.398996 1.094863 1.782910 27 H 5.800703 5.611172 4.143389 1.096531 1.783026 28 C 7.042892 6.584766 5.632377 2.918921 3.157039 29 H 6.981334 6.766307 5.742981 3.172284 3.020649 30 H 7.601776 7.182985 6.071464 3.013159 3.353402 31 H 7.730653 7.105093 6.369968 3.890315 4.189138 32 C 6.450505 5.421768 4.798736 2.918716 3.895763 33 H 7.092097 6.205912 5.358694 3.012915 4.015686 34 H 5.969602 4.784780 4.327559 3.171947 4.202854 35 H 7.183696 6.019243 5.630427 3.890170 4.781910 26 27 28 29 30 26 H 0.000000 27 H 1.783021 0.000000 28 C 3.895763 3.014680 0.000000 29 H 4.203327 3.382770 1.094626 0.000000 30 H 4.015485 2.700144 1.096553 1.788390 0.000000 31 H 4.781761 4.009011 1.094407 1.775146 1.787593 32 C 3.155891 3.015042 2.924263 3.900625 3.035338 33 H 3.352012 2.700464 3.035395 4.040975 2.739501 34 H 3.019262 3.383305 3.900599 4.793195 4.040931 35 H 4.188124 4.009279 3.150486 4.178183 3.372170 31 32 33 34 35 31 H 0.000000 32 C 3.150483 0.000000 33 H 3.372276 1.096554 0.000000 34 H 4.178144 1.094629 1.788390 0.000000 35 H 2.984625 1.094404 1.787603 1.775155 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 0.000293 -0.704872 -0.000079 2 6 0 -1.441756 -2.063134 -0.000030 3 8 0 -2.306881 -2.883690 -0.000028 4 6 0 1.333599 -2.172676 -0.000428 5 8 0 2.117292 -3.069844 -0.000644 6 6 0 0.021788 -0.665716 -2.032077 7 8 0 0.045538 -0.637174 -3.219442 8 6 0 0.022426 -0.666375 2.031916 9 8 0 0.046525 -0.638300 3.219283 10 15 0 -1.939184 1.097963 0.000230 11 15 0 1.978703 1.061017 -0.000012 12 6 0 2.120017 2.251417 1.464946 13 1 0 2.160004 1.677316 2.396050 14 1 0 3.024449 2.865469 1.379580 15 1 0 1.244087 2.906975 1.497743 16 6 0 3.703066 0.287311 -0.000339 17 1 0 3.819109 -0.343394 -0.887024 18 1 0 4.477591 1.063571 -0.000025 19 1 0 3.819125 -0.344121 0.885828 20 6 0 2.119887 2.252287 -1.464272 21 1 0 3.024789 2.865660 -1.379024 22 1 0 2.158951 1.678772 -2.395778 23 1 0 1.244389 2.908452 -1.496097 24 6 0 -1.623027 2.967112 -0.004534 25 1 0 -1.050044 3.248757 0.884899 26 1 0 -1.054386 3.244757 -0.898002 27 1 0 -2.572930 3.514892 -0.003455 28 6 0 -3.124014 0.940236 1.464791 29 1 0 -2.584975 1.132373 2.397918 30 1 0 -3.956251 1.648233 1.372331 31 1 0 -3.518007 -0.080257 1.497848 32 6 0 -3.129165 0.933976 -1.459461 33 1 0 -3.961014 1.642451 -1.367160 34 1 0 -2.593333 1.122068 -2.395259 35 1 0 -3.523338 -0.086612 -1.486765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3509202 0.2945927 0.2523256 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2498419979 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28320. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360239672 A.U. after 10 cycles Convg = 0.6851D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28320. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000012487 0.000000825 -0.000001457 2 6 0.000002136 -0.000001653 -0.000000539 3 8 -0.000002173 -0.000002171 0.000000491 4 6 0.000004506 0.000012938 -0.000001951 5 8 -0.000004063 -0.000018459 0.000000193 6 6 -0.000015634 0.000000998 0.000001378 7 8 0.000014532 0.000001204 0.000000507 8 6 -0.000018885 0.000000376 0.000002127 9 8 0.000017192 0.000001293 -0.000002054 10 15 -0.000007382 -0.000008610 -0.000001422 11 15 0.000000825 0.000006297 0.000002443 12 6 0.000001377 0.000008071 0.000001492 13 1 0.000000411 -0.000003301 -0.000000757 14 1 -0.000000452 0.000001827 -0.000000142 15 1 -0.000001989 -0.000003871 0.000004071 16 6 -0.000002349 -0.000005314 0.000002658 17 1 0.000002426 0.000002256 -0.000000655 18 1 0.000002291 0.000001366 -0.000000681 19 1 0.000002726 0.000002989 -0.000001021 20 6 -0.000001451 0.000004851 -0.000006041 21 1 -0.000000123 0.000003694 0.000000559 22 1 0.000001619 -0.000003844 0.000001439 23 1 -0.000000685 -0.000003461 -0.000001843 24 6 0.000005844 -0.000002471 0.000001069 25 1 -0.000001153 0.000001456 -0.000000558 26 1 -0.000001733 0.000000835 0.000000704 27 1 -0.000003466 0.000001150 -0.000000584 28 6 -0.000002818 -0.000000098 0.000007660 29 1 0.000000264 0.000000602 -0.000002980 30 1 -0.000001691 -0.000000441 -0.000001143 31 1 0.000000914 0.000000180 -0.000000246 32 6 -0.000001386 0.000000230 -0.000008185 33 1 -0.000002131 -0.000000257 0.000000891 34 1 -0.000000336 0.000000472 0.000003659 35 1 0.000000347 0.000000042 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018885 RMS 0.000004944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030090 RMS 0.000004148 Search for a local minimum. Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 14 13 15 16 18 17 Trust test=-1.02D+00 RLast= 1.04D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00131 0.00141 0.00222 0.00230 0.00235 Eigenvalues --- 0.00238 0.00238 0.00239 0.02611 0.02734 Eigenvalues --- 0.03304 0.03455 0.04752 0.05306 0.05511 Eigenvalues --- 0.05529 0.05531 0.05543 0.05587 0.05621 Eigenvalues --- 0.05699 0.05728 0.05745 0.05753 0.05807 Eigenvalues --- 0.06145 0.07995 0.10670 0.11296 0.12644 Eigenvalues --- 0.13067 0.13287 0.13700 0.14119 0.14140 Eigenvalues --- 0.14328 0.14593 0.14929 0.15465 0.15491 Eigenvalues --- 0.15514 0.15717 0.15902 0.15964 0.15985 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16030 0.16115 0.16145 0.16197 0.18543 Eigenvalues --- 0.18778 0.19788 0.21118 0.21293 0.21297 Eigenvalues --- 0.21310 0.21347 0.21392 0.23045 0.24737 Eigenvalues --- 0.24979 0.25000 0.25000 0.25001 0.25002 Eigenvalues --- 0.25376 0.28682 0.36981 0.37187 0.37204 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37239 0.37253 0.37259 0.37667 0.38440 Eigenvalues --- 0.61941 0.62496 0.78983 1.014851000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.42431675D-08. Quartic linear search produced a step of -0.69105. Iteration 1 RMS(Cart)= 0.00073587 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74356 0.00000 -0.00001 0.00000 0.00000 3.74355 R2 3.74726 0.00000 -0.00001 0.00003 0.00002 3.74728 R3 3.84085 0.00000 0.00001 -0.00001 0.00000 3.84085 R4 3.84083 0.00000 0.00001 0.00000 0.00001 3.84084 R5 5.00395 0.00000 0.00008 -0.00001 0.00007 5.00403 R6 5.01133 0.00000 0.00002 0.00010 0.00012 5.01145 R7 2.25326 0.00000 0.00001 -0.00001 0.00000 2.25326 R8 2.25114 0.00002 0.00000 0.00001 0.00002 2.25116 R9 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24488 R10 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24488 R11 3.58236 0.00000 0.00000 0.00002 0.00002 3.58239 R12 3.57235 0.00000 0.00000 0.00001 0.00001 3.57236 R13 3.57235 0.00000 0.00000 0.00001 0.00001 3.57237 R14 3.57709 0.00000 -0.00001 0.00001 0.00000 3.57709 R15 3.57156 0.00000 -0.00001 0.00002 0.00001 3.57156 R16 3.57708 0.00000 -0.00001 0.00001 0.00000 3.57708 R17 2.06849 0.00000 0.00001 0.00001 0.00001 2.06850 R18 2.07211 0.00000 0.00000 0.00001 0.00000 2.07212 R19 2.06844 0.00000 -0.00001 -0.00001 -0.00002 2.06841 R20 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06790 R21 2.07222 0.00000 -0.00001 0.00002 0.00001 2.07223 R22 2.06791 0.00000 0.00000 -0.00001 -0.00001 2.06790 R23 2.07211 0.00000 -0.00001 0.00001 0.00001 2.07212 R24 2.06849 0.00000 0.00000 0.00000 0.00001 2.06850 R25 2.06842 0.00000 -0.00001 -0.00001 -0.00002 2.06840 R26 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R27 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R28 2.07214 0.00000 -0.00001 0.00002 0.00001 2.07216 R29 2.06854 0.00000 0.00001 -0.00001 0.00000 2.06854 R30 2.07218 0.00000 -0.00001 0.00001 0.00001 2.07219 R31 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06812 R32 2.07219 0.00000 -0.00001 0.00001 0.00001 2.07219 R33 2.06855 0.00000 0.00000 -0.00001 -0.00001 2.06854 R34 2.06812 0.00000 0.00000 -0.00001 -0.00001 2.06811 A1 1.55273 -0.00001 -0.00009 0.00007 -0.00002 1.55271 A2 1.59173 0.00000 -0.00002 0.00011 0.00009 1.59182 A3 1.59169 0.00001 -0.00002 0.00012 0.00010 1.59179 A4 1.50439 0.00000 0.00003 -0.00008 -0.00005 1.50434 A5 1.57777 0.00000 0.00000 0.00003 0.00003 1.57780 A6 1.57767 0.00000 0.00000 0.00005 0.00004 1.57771 A7 1.56208 0.00001 0.00005 0.00002 0.00007 1.56215 A8 1.56554 0.00000 0.00001 -0.00004 -0.00004 1.56551 A9 1.55010 0.00000 0.00001 -0.00008 -0.00007 1.55003 A10 1.56576 0.00000 0.00000 -0.00002 -0.00001 1.56575 A11 1.55003 -0.00001 0.00002 -0.00014 -0.00012 1.54992 A12 1.66399 0.00000 0.00001 -0.00001 0.00000 1.66399 A13 2.15214 0.00000 0.00002 -0.00014 -0.00011 2.15202 A14 1.98487 0.00000 0.00000 0.00008 0.00008 1.98496 A15 1.98439 0.00000 0.00001 0.00004 0.00005 1.98445 A16 1.76068 0.00000 -0.00003 0.00000 -0.00003 1.76065 A17 1.76051 0.00000 -0.00003 0.00000 -0.00002 1.76048 A18 1.76852 0.00000 0.00002 0.00003 0.00004 1.76857 A19 2.06517 0.00000 -0.00005 0.00002 -0.00003 2.06514 A20 1.99113 0.00000 0.00009 -0.00009 0.00000 1.99112 A21 2.06542 0.00000 -0.00005 0.00001 -0.00004 2.06537 A22 1.76141 0.00000 -0.00002 -0.00002 -0.00004 1.76137 A23 1.76943 0.00001 0.00005 0.00010 0.00014 1.76957 A24 1.76139 0.00000 -0.00002 0.00000 -0.00002 1.76137 A25 1.90839 -0.00001 -0.00003 -0.00005 -0.00008 1.90831 A26 1.93210 0.00000 0.00002 -0.00003 -0.00002 1.93209 A27 1.91781 0.00000 0.00002 0.00006 0.00007 1.91788 A28 1.90690 0.00000 0.00000 -0.00001 -0.00001 1.90688 A29 1.89428 0.00000 -0.00003 0.00001 -0.00003 1.89425 A30 1.90393 0.00000 0.00003 0.00003 0.00006 1.90399 A31 1.91011 0.00000 -0.00001 -0.00001 -0.00001 1.91009 A32 1.93331 0.00000 0.00001 0.00001 0.00002 1.93333 A33 1.91011 0.00000 0.00000 -0.00002 -0.00002 1.91009 A34 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91062 A35 1.88847 0.00000 -0.00001 0.00004 0.00003 1.88850 A36 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A37 1.93205 0.00000 0.00001 -0.00002 -0.00001 1.93204 A38 1.90839 0.00000 -0.00002 -0.00004 -0.00006 1.90832 A39 1.91782 0.00000 0.00001 0.00004 0.00005 1.91788 A40 1.90689 0.00000 0.00000 -0.00001 -0.00001 1.90688 A41 1.90394 0.00000 0.00002 0.00003 0.00005 1.90398 A42 1.89431 0.00000 -0.00003 0.00001 -0.00002 1.89429 A43 1.91652 0.00000 0.00001 0.00001 0.00002 1.91654 A44 1.91634 0.00000 0.00001 0.00001 0.00002 1.91635 A45 1.92632 0.00000 0.00000 -0.00002 -0.00002 1.92630 A46 1.90276 0.00000 -0.00002 0.00002 0.00000 1.90275 A47 1.90080 0.00000 0.00000 -0.00001 -0.00001 1.90080 A48 1.90080 0.00000 0.00000 -0.00001 -0.00001 1.90079 A49 1.91468 0.00000 -0.00001 -0.00002 -0.00002 1.91465 A50 1.93530 0.00000 -0.00001 -0.00003 -0.00003 1.93527 A51 1.90375 0.00000 0.00003 0.00001 0.00003 1.90378 A52 1.90953 0.00000 -0.00001 0.00001 0.00000 1.90952 A53 1.89147 0.00000 -0.00001 0.00004 0.00003 1.89150 A54 1.90855 0.00000 0.00001 -0.00001 0.00000 1.90855 A55 1.93530 0.00000 -0.00001 -0.00002 -0.00003 1.93527 A56 1.91460 0.00000 -0.00001 -0.00001 -0.00002 1.91458 A57 1.90380 0.00000 0.00003 0.00000 0.00002 1.90382 A58 1.90952 0.00000 -0.00001 0.00001 0.00000 1.90952 A59 1.90857 0.00000 0.00001 -0.00001 0.00000 1.90857 A60 1.89149 0.00000 -0.00001 0.00004 0.00003 1.89151 A61 3.14507 0.00000 0.00011 -0.00016 -0.00005 3.14502 A62 3.16102 0.00001 0.00014 -0.00005 0.00010 3.16112 A63 3.14521 0.00000 0.00001 -0.00002 -0.00001 3.14520 A64 3.14524 0.00000 0.00001 -0.00003 -0.00001 3.14523 A65 3.14165 0.00000 0.00000 0.00002 0.00002 3.14167 A66 3.14165 0.00000 0.00000 0.00002 0.00002 3.14167 A67 3.15469 0.00000 -0.00001 0.00008 0.00006 3.15475 A68 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 A69 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A70 3.12911 -0.00003 0.00005 -0.00023 -0.00018 3.12892 A71 3.15400 0.00003 -0.00006 0.00028 0.00022 3.15422 D1 -3.13853 0.00000 0.00005 0.00014 0.00019 -3.13834 D2 1.00880 0.00000 0.00007 0.00018 0.00025 1.00905 D3 -1.00343 0.00000 0.00004 0.00006 0.00010 -1.00333 D4 -1.54640 0.00000 0.00003 0.00025 0.00028 -1.54612 D5 2.60092 0.00001 0.00005 0.00029 0.00034 2.60127 D6 0.58869 0.00000 0.00002 0.00017 0.00019 0.58889 D7 1.55259 -0.00001 0.00007 0.00002 0.00009 1.55268 D8 -0.58327 0.00000 0.00009 0.00007 0.00015 -0.58312 D9 -2.59550 -0.00001 0.00006 -0.00006 0.00000 -2.59550 D10 0.00312 0.00000 0.00005 0.00016 0.00021 0.00333 D11 -2.13274 0.00000 0.00006 0.00021 0.00027 -2.13247 D12 2.13821 0.00000 0.00004 0.00009 0.00012 2.13834 D13 -2.06765 0.00000 -0.00016 -0.00011 -0.00027 -2.06792 D14 0.00002 0.00000 -0.00015 -0.00020 -0.00035 -0.00033 D15 2.06787 0.00000 -0.00014 -0.00028 -0.00042 2.06745 D16 2.63759 0.00000 -0.00016 -0.00014 -0.00030 2.63729 D17 -1.57793 0.00000 -0.00015 -0.00023 -0.00038 -1.57830 D18 0.48992 0.00000 -0.00014 -0.00031 -0.00045 0.48947 D19 -0.48979 0.00000 -0.00017 -0.00006 -0.00023 -0.49002 D20 1.57788 0.00000 -0.00016 -0.00015 -0.00031 1.57757 D21 -2.63746 0.00000 -0.00015 -0.00023 -0.00038 -2.63784 D22 1.07400 0.00000 -0.00017 -0.00009 -0.00025 1.07375 D23 -3.14151 0.00000 -0.00016 -0.00018 -0.00033 3.14134 D24 -1.07367 0.00000 -0.00015 -0.00026 -0.00040 -1.07407 D25 -1.04568 0.00000 -0.00010 -0.00015 -0.00025 -1.04593 D26 1.04619 0.00000 -0.00012 -0.00011 -0.00023 1.04596 D27 -3.14140 0.00000 -0.00011 -0.00013 -0.00024 3.14155 D28 1.18945 0.00000 -0.00011 -0.00014 -0.00025 1.18920 D29 -3.00186 0.00000 -0.00012 -0.00011 -0.00023 -3.00209 D30 -0.90627 0.00000 -0.00012 -0.00012 -0.00024 -0.90651 D31 3.00322 0.00000 -0.00010 -0.00011 -0.00021 3.00301 D32 -1.18809 0.00000 -0.00012 -0.00008 -0.00019 -1.18828 D33 0.90751 0.00000 -0.00011 -0.00009 -0.00021 0.90730 D34 1.11843 0.00000 0.00057 -0.00026 0.00031 1.11875 D35 -3.05363 0.00000 0.00055 -0.00028 0.00027 -3.05336 D36 -0.95086 0.00000 0.00058 -0.00030 0.00028 -0.95059 D37 -1.22118 0.00000 0.00057 -0.00014 0.00043 -1.22075 D38 0.88994 0.00000 0.00054 -0.00015 0.00039 0.89033 D39 2.99271 0.00000 0.00057 -0.00018 0.00039 2.99310 D40 -3.02852 0.00000 0.00060 -0.00015 0.00045 -3.02807 D41 -0.91740 0.00000 0.00057 -0.00017 0.00041 -0.91700 D42 1.18537 0.00000 0.00060 -0.00019 0.00041 1.18578 D43 3.05408 0.00000 -0.00045 0.00027 -0.00019 3.05389 D44 -1.11804 0.00000 -0.00047 0.00026 -0.00022 -1.11826 D45 0.95126 0.00000 -0.00048 0.00029 -0.00018 0.95108 D46 -0.88996 0.00000 -0.00044 0.00012 -0.00032 -0.89028 D47 1.22110 0.00000 -0.00046 0.00011 -0.00035 1.22076 D48 -2.99278 0.00000 -0.00046 0.00015 -0.00031 -2.99310 D49 0.91752 0.00000 -0.00047 0.00013 -0.00034 0.91718 D50 3.02858 0.00000 -0.00049 0.00012 -0.00037 3.02821 D51 -1.18531 0.00000 -0.00049 0.00016 -0.00034 -1.18564 D52 0.95591 0.00000 0.00159 0.00000 0.00159 0.95750 D53 3.05761 0.00000 0.00158 -0.00007 0.00151 3.05912 D54 -1.12147 0.00000 0.00164 -0.00001 0.00162 -1.11984 D55 -1.22887 0.00000 0.00152 0.00012 0.00164 -1.22723 D56 0.87283 0.00000 0.00151 0.00005 0.00157 0.87439 D57 2.97694 0.00000 0.00157 0.00011 0.00168 2.97862 D58 -3.03756 0.00000 0.00154 0.00010 0.00164 -3.03592 D59 -0.93586 0.00000 0.00153 0.00004 0.00156 -0.93429 D60 1.16826 0.00000 0.00158 0.00009 0.00168 1.16993 D61 1.03363 0.00000 -0.00005 -0.00004 -0.00010 1.03354 D62 -3.14133 0.00000 -0.00005 -0.00006 -0.00011 -3.14143 D63 -1.03310 0.00000 -0.00004 -0.00008 -0.00012 -1.03322 D64 -3.01567 0.00000 -0.00007 -0.00009 -0.00016 -3.01583 D65 -0.90744 0.00000 -0.00007 -0.00010 -0.00017 -0.90761 D66 1.20078 0.00000 -0.00006 -0.00012 -0.00018 1.20060 D67 -1.20055 0.00000 -0.00003 0.00001 -0.00003 -1.20057 D68 0.90768 0.00000 -0.00003 -0.00001 -0.00004 0.90764 D69 3.01591 0.00000 -0.00002 -0.00003 -0.00005 3.01586 D70 -3.05690 0.00000 -0.00167 -0.00018 -0.00185 -3.05875 D71 -0.95524 0.00000 -0.00168 -0.00023 -0.00191 -0.95715 D72 1.12218 0.00000 -0.00171 -0.00022 -0.00193 1.12024 D73 0.93671 0.00000 -0.00162 -0.00029 -0.00191 0.93480 D74 3.03837 0.00000 -0.00162 -0.00035 -0.00197 3.03640 D75 -1.16739 0.00000 -0.00166 -0.00034 -0.00200 -1.16939 D76 -0.87199 0.00000 -0.00160 -0.00030 -0.00190 -0.87388 D77 1.22967 0.00000 -0.00161 -0.00035 -0.00196 1.22772 D78 -2.97609 0.00000 -0.00164 -0.00034 -0.00198 -2.97808 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004142 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-3.593265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185620 0.138551 -0.000848 2 6 0 -2.166054 0.186018 -0.001955 3 8 0 -3.358175 0.210506 -0.002646 4 6 0 -0.268978 -1.842674 -0.001294 5 8 0 -0.342281 -3.031678 -0.001582 6 6 0 -0.141437 0.151391 -2.032816 7 8 0 -0.103507 0.155073 -3.220146 8 6 0 -0.143804 0.150400 2.031174 9 8 0 -0.107299 0.153469 3.218548 10 15 0 -0.298108 2.784177 -0.000584 11 15 0 2.462916 0.004158 0.000818 12 6 0 3.399204 0.751983 1.466168 13 1 0 3.024638 0.314483 2.397002 14 1 0 4.474382 0.554404 1.380707 15 1 0 3.235558 1.833721 1.499634 16 6 0 3.145710 -1.758186 0.001466 17 1 0 2.785396 -2.288695 -0.885209 18 1 0 4.242259 -1.750409 0.002310 19 1 0 2.784030 -2.288572 0.887658 20 6 0 3.401418 0.751762 -1.463222 21 1 0 4.476398 0.553726 -1.376332 22 1 0 3.027926 0.314497 -2.394599 23 1 0 3.238271 1.833564 -1.496770 24 6 0 1.240662 3.891386 -0.004736 25 1 0 1.845709 3.689132 0.885058 26 1 0 1.840764 3.688990 -0.897842 27 1 0 0.950072 4.948719 -0.004019 28 6 0 -1.252240 3.504893 1.463610 29 1 0 -0.733894 3.263007 2.396889 30 1 0 -1.346763 4.593424 1.370867 31 1 0 -2.249691 3.055760 1.496561 32 6 0 -1.259121 3.504010 -1.460708 33 1 0 -1.353051 4.592620 -1.368276 34 1 0 -0.745190 3.261403 -2.396240 35 1 0 -2.256770 3.054984 -1.488645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981003 0.000000 3 O 3.173371 1.192373 0.000000 4 C 1.982978 2.777497 3.709271 0.000000 5 O 3.174098 3.698611 4.428022 1.191262 0.000000 6 C 2.032490 2.867868 3.804273 2.849499 3.781294 7 O 3.220388 3.822540 4.576925 3.792015 4.535588 8 C 2.032486 2.867818 3.804237 2.849375 3.781153 9 O 3.220383 3.822457 4.576849 3.791848 4.535374 10 P 2.648016 3.199946 3.998475 4.626943 5.816024 11 P 2.651944 4.632542 5.824748 3.297580 4.133453 12 C 3.921658 5.783407 6.936338 4.726652 5.519881 13 H 4.010785 5.719684 6.819782 4.610103 5.318472 14 H 4.878242 6.792853 7.961211 5.491390 6.162057 15 H 4.102379 5.843553 6.954782 5.296266 6.223077 16 C 3.833455 5.656393 6.795313 3.415734 3.713203 17 H 3.937075 5.605462 6.690918 3.210831 3.333944 18 H 4.813969 6.694494 7.849319 4.512182 4.760218 19 H 3.936901 5.605206 6.690643 3.210905 3.334182 20 C 3.921914 5.783780 6.936739 4.726535 5.519610 21 H 4.878395 6.793106 7.961492 5.491088 6.161552 22 H 4.010970 5.720024 6.820157 4.609866 5.318055 23 H 4.102912 5.844280 6.955561 5.296411 6.223064 24 C 4.014731 5.033435 5.890517 5.929457 7.101728 25 H 4.185421 5.399337 6.322125 5.988187 7.123392 26 H 4.185266 5.397038 6.319035 5.987830 7.122946 27 H 4.942420 5.691534 6.404035 6.899935 8.084363 28 C 3.822901 3.741372 4.175866 5.631094 6.760294 29 H 3.976427 4.156127 4.686404 5.659983 6.747525 30 H 4.803722 4.688401 5.014209 6.668418 7.812477 31 H 3.874626 3.238513 3.401740 5.491944 6.552828 32 C 3.822291 3.736249 4.168830 5.630035 6.759058 33 H 4.803279 4.684650 5.008832 6.667598 7.811494 34 H 3.975328 4.148427 4.675998 5.658104 6.745339 35 H 3.874117 3.232559 3.392984 5.490954 6.551648 6 7 8 9 10 6 C 0.000000 7 O 1.187941 0.000000 8 C 4.063991 5.251477 0.000000 9 O 5.251476 6.438695 1.187939 0.000000 10 P 3.329576 4.161206 3.329960 4.161712 0.000000 11 P 3.307567 4.121154 3.307374 4.120932 3.918133 12 C 5.013955 5.881057 3.637862 3.965427 4.466687 13 H 5.447378 6.431412 3.193710 3.241896 4.784188 14 H 5.755028 6.502644 4.681236 4.952798 5.445780 15 H 5.168418 6.020261 3.812636 4.117354 3.954848 16 C 4.311627 4.959512 4.310838 4.958438 5.700259 17 H 3.979620 4.446313 4.799447 5.583249 6.002049 18 H 5.193783 5.735919 5.192968 5.734771 6.416963 19 H 4.800099 5.584203 3.978495 4.444816 6.001777 20 C 3.638229 3.965769 5.014085 5.881158 4.467272 21 H 4.681586 4.953191 5.755001 6.502569 5.446421 22 H 3.194112 3.242348 5.447409 6.431406 4.784677 23 H 3.813067 4.117625 5.168933 6.020779 3.955783 24 C 4.473351 5.109372 4.478465 5.116501 1.895717 25 H 4.997835 5.756884 4.218337 4.664796 2.489831 26 H 4.210926 4.654230 5.003925 5.765373 2.489685 27 H 5.321819 5.867924 5.325640 5.873448 2.498641 28 C 4.970398 5.871835 3.578181 3.952561 1.890414 29 H 5.445682 6.450405 3.189087 3.276732 2.483357 30 H 5.724468 6.505540 4.650116 4.966226 2.500786 31 H 5.033547 5.938637 3.627904 3.997297 2.474646 32 C 3.580025 3.955558 4.968286 5.869264 1.890414 33 H 4.651251 4.968159 5.722924 6.503608 2.500790 34 H 3.188851 3.277173 5.444447 6.449187 2.483303 35 H 3.633402 4.005511 5.028952 5.932679 2.474675 11 12 13 14 15 11 P 0.000000 12 C 1.892915 0.000000 13 H 2.480631 1.094603 0.000000 14 H 2.500572 1.096517 1.786666 0.000000 15 H 2.488117 1.094558 1.777031 1.784791 0.000000 16 C 1.889990 2.917286 3.170048 3.002623 3.892862 17 H 2.479156 3.892487 4.196032 4.008773 4.783768 18 H 2.498914 3.019203 3.388352 2.695556 4.012657 19 H 2.479155 3.155643 3.018593 3.344084 4.191860 20 C 1.892911 2.929392 3.903141 3.046003 3.158586 21 H 2.500535 3.046221 4.050049 2.757040 3.383674 22 H 2.480638 3.903173 4.791602 4.050027 4.185236 23 H 2.488106 3.158279 4.185058 3.382912 2.996406 24 C 4.074859 4.083959 4.663170 4.848902 3.236778 25 H 3.839512 3.373111 3.881250 4.120935 2.398319 26 H 3.843521 4.079619 4.862598 4.685441 3.336970 27 H 5.170822 5.076642 5.616482 5.800709 4.145797 28 C 5.310112 5.405040 5.416791 6.442551 4.788993 29 H 5.155662 4.924834 4.777066 5.957793 4.313291 30 H 6.119808 6.106550 6.202535 7.085161 5.350721 31 H 5.810180 6.100683 6.011984 7.175191 5.619729 32 C 5.313999 6.151443 6.588293 7.046054 5.635214 33 H 6.122909 6.735614 7.186372 7.604149 6.073860 34 H 5.162120 6.196079 6.772822 6.988355 5.749998 35 H 5.813903 6.784156 7.106467 7.732689 6.370790 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 H 1.096577 1.788824 0.000000 19 H 1.094285 1.772868 1.788825 0.000000 20 C 2.917282 3.155624 3.019214 3.892484 0.000000 21 H 3.002331 3.343658 2.695276 4.008543 1.096517 22 H 3.170333 3.018888 3.388748 4.196267 1.094604 23 H 3.892807 4.191912 4.012493 4.783706 1.094550 24 C 5.962122 6.430773 6.390578 6.431969 4.080844 25 H 5.669568 6.304861 6.009268 6.050900 4.069741 26 H 5.673038 6.051877 6.013694 6.309438 3.373812 27 H 7.057154 7.518315 7.464372 7.519099 5.074723 28 C 7.012833 7.442118 7.742295 7.084309 6.148384 29 H 6.782459 7.347038 7.458583 6.743411 6.189315 30 H 7.899400 8.338356 8.564715 8.041070 6.733176 31 H 7.383748 7.719335 8.214467 7.366885 6.782607 32 C 7.016494 7.088353 7.746904 7.444185 5.412532 33 H 7.902391 8.044414 8.568549 8.339993 6.112789 34 H 6.788547 6.749211 7.466322 7.351299 4.935908 35 H 7.387410 7.371735 8.219010 7.720755 6.109057 21 22 23 24 25 21 H 0.000000 22 H 1.786664 0.000000 23 H 1.784782 1.777050 0.000000 24 C 4.846776 4.658314 3.232837 0.000000 25 H 4.676021 4.852004 3.324976 1.094862 0.000000 26 H 4.123760 3.877737 2.398822 1.094863 1.782907 27 H 5.799497 5.613231 4.143470 1.096538 1.783026 28 C 7.042155 6.586670 5.632219 2.918901 3.156890 29 H 6.980297 6.767818 5.742995 3.171992 3.020193 30 H 7.601017 7.185113 6.071467 3.013289 3.353451 31 H 7.730068 7.106961 6.369578 3.890338 4.188961 32 C 6.450385 5.424382 4.797731 2.918703 3.895749 33 H 7.091911 6.208755 5.358091 3.013025 4.015703 34 H 5.969649 4.787553 4.326169 3.171715 4.202693 35 H 7.183624 6.021548 5.629157 3.890190 4.781939 26 27 28 29 30 26 H 0.000000 27 H 1.783022 0.000000 28 C 3.895770 3.014756 0.000000 29 H 4.203044 3.382562 1.094624 0.000000 30 H 4.015641 2.700370 1.096557 1.788390 0.000000 31 H 4.781837 4.009179 1.094401 1.775157 1.787593 32 C 3.155998 3.014906 2.924326 3.900641 3.035181 33 H 3.352359 2.700441 3.035275 4.040754 2.739150 34 H 3.019137 3.382849 3.900619 4.793143 4.040701 35 H 4.188173 4.009262 3.150763 4.178492 3.372198 31 32 33 34 35 31 H 0.000000 32 C 3.150809 0.000000 33 H 3.372416 1.096558 0.000000 34 H 4.178482 1.094625 1.788391 0.000000 35 H 2.985214 1.094398 1.787602 1.775165 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 0.000290 -0.704940 -0.000070 2 6 0 -1.441776 -2.063181 0.000060 3 8 0 -2.306955 -2.883679 0.000115 4 6 0 1.333558 -2.172795 -0.000436 5 8 0 2.117142 -3.070069 -0.000661 6 6 0 0.021809 -0.665665 -2.032066 7 8 0 0.045685 -0.636920 -3.219420 8 6 0 0.022590 -0.666206 2.031925 9 8 0 0.046916 -0.637830 3.219276 10 15 0 -1.939278 1.097855 0.000226 11 15 0 1.978683 1.061065 -0.000059 12 6 0 2.119681 2.251755 1.464695 13 1 0 2.161163 1.677702 2.395769 14 1 0 3.023302 2.866897 1.378563 15 1 0 1.242962 2.906199 1.498248 16 6 0 3.703074 0.287414 0.000186 17 1 0 3.819278 -0.343599 -0.886255 18 1 0 4.477595 1.063687 0.000344 19 1 0 3.818990 -0.343674 0.886612 20 6 0 2.120137 2.251837 -1.464697 21 1 0 3.024013 2.866592 -1.378476 22 1 0 2.161407 1.677868 -2.395833 23 1 0 1.243698 2.906646 -1.498158 24 6 0 -1.622970 2.966990 -0.004904 25 1 0 -1.050047 3.248799 0.884515 26 1 0 -1.054241 3.244421 -0.898382 27 1 0 -2.572846 3.514832 -0.004021 28 6 0 -3.123900 0.940526 1.465007 29 1 0 -2.584773 1.133225 2.397965 30 1 0 -3.956280 1.648330 1.372308 31 1 0 -3.517696 -0.080017 1.498588 32 6 0 -3.129445 0.933747 -1.459306 33 1 0 -3.961379 1.642106 -1.366831 34 1 0 -2.593765 1.121989 -2.395156 35 1 0 -3.523484 -0.086888 -1.486613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3509184 0.2945890 0.2523241 Standard basis: LANL2DZ (5D, 7F) There are 200 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. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2453848117 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= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28321. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 216213121. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -773.360239720 A.U. after 10 cycles Convg = 0.8026D-09 -V/T = 2.0802 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28321. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000014687 0.000004770 -0.000000302 2 6 0.000004558 -0.000000039 -0.000000367 3 8 -0.000004058 -0.000003955 0.000000415 4 6 0.000000518 0.000004323 -0.000000758 5 8 -0.000000017 -0.000004485 -0.000000321 6 6 -0.000012093 -0.000001909 0.000009243 7 8 0.000010786 0.000001759 -0.000007299 8 6 -0.000014239 -0.000002733 -0.000008455 9 8 0.000012792 0.000001769 0.000006538 10 15 0.000003050 -0.000012060 -0.000000162 11 15 -0.000010553 0.000001628 0.000001548 12 6 0.000001436 0.000000464 -0.000000891 13 1 -0.000001375 0.000000083 -0.000001040 14 1 -0.000001746 0.000002333 0.000002207 15 1 0.000001728 0.000000049 0.000000062 16 6 0.000007175 0.000001268 0.000000709 17 1 0.000000917 0.000000476 -0.000000444 18 1 -0.000000177 0.000001649 -0.000000093 19 1 0.000000844 0.000000271 0.000000207 20 6 0.000000662 0.000000221 -0.000000291 21 1 -0.000001471 0.000002354 -0.000002116 22 1 -0.000001337 0.000000348 0.000001525 23 1 0.000001728 0.000000191 0.000000342 24 6 -0.000000311 0.000004957 -0.000000159 25 1 -0.000002056 0.000000619 -0.000001264 26 1 -0.000002048 0.000000444 0.000001104 27 1 -0.000001154 -0.000002069 -0.000000025 28 6 0.000000201 0.000004581 0.000000260 29 1 -0.000000904 -0.000001256 -0.000000678 30 1 -0.000001575 -0.000002617 0.000000879 31 1 -0.000001821 -0.000001619 -0.000000271 32 6 0.000000092 0.000003787 -0.000000281 33 1 -0.000001572 -0.000002679 -0.000000789 34 1 -0.000000880 -0.000001243 0.000000664 35 1 -0.000001788 -0.000001680 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014687 RMS 0.000004046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021826 RMS 0.000002944 Search for a local minimum. Step number 19 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 13 15 16 18 17 19 Trust test= 6.67D-01 RLast= 3.16D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00129 0.00136 0.00208 0.00231 0.00236 Eigenvalues --- 0.00238 0.00238 0.00239 0.02417 0.02748 Eigenvalues --- 0.03304 0.03456 0.04739 0.05132 0.05329 Eigenvalues --- 0.05512 0.05529 0.05541 0.05554 0.05597 Eigenvalues --- 0.05682 0.05717 0.05730 0.05752 0.05753 Eigenvalues --- 0.06008 0.07816 0.10461 0.11078 0.12552 Eigenvalues --- 0.12856 0.13287 0.13695 0.14009 0.14137 Eigenvalues --- 0.14251 0.14584 0.14933 0.15459 0.15478 Eigenvalues --- 0.15579 0.15743 0.15879 0.15907 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16038 0.16116 0.16145 0.16362 0.17554 Eigenvalues --- 0.18793 0.19772 0.20995 0.21293 0.21297 Eigenvalues --- 0.21309 0.21349 0.21421 0.22650 0.24606 Eigenvalues --- 0.24953 0.25000 0.25000 0.25001 0.25002 Eigenvalues --- 0.25964 0.28741 0.36970 0.37199 0.37221 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37233 Eigenvalues --- 0.37246 0.37254 0.37269 0.38357 0.38384 Eigenvalues --- 0.61944 0.62507 0.80111 1.028801000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82978847D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00022859 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74355 0.00000 0.00000 0.00000 0.00000 3.74355 R2 3.74728 0.00000 0.00000 -0.00001 -0.00001 3.74728 R3 3.84085 0.00000 0.00000 -0.00002 -0.00002 3.84083 R4 3.84084 0.00000 0.00000 -0.00002 -0.00002 3.84082 R5 5.00403 0.00000 0.00000 -0.00004 -0.00004 5.00398 R6 5.01145 -0.00001 0.00000 -0.00001 -0.00001 5.01144 R7 2.25326 0.00000 0.00000 0.00000 0.00000 2.25326 R8 2.25116 0.00000 0.00000 0.00000 0.00000 2.25116 R9 2.24488 0.00001 0.00000 0.00001 0.00001 2.24489 R10 2.24488 0.00001 0.00000 0.00000 0.00000 2.24488 R11 3.58239 0.00000 0.00000 0.00001 0.00001 3.58240 R12 3.57236 0.00000 0.00000 0.00001 0.00001 3.57238 R13 3.57237 0.00000 0.00000 0.00001 0.00001 3.57238 R14 3.57709 0.00000 0.00000 0.00000 0.00000 3.57710 R15 3.57156 0.00000 0.00000 0.00001 0.00001 3.57158 R16 3.57708 0.00000 0.00000 0.00000 0.00000 3.57709 R17 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R18 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R19 2.06841 0.00000 0.00000 -0.00001 -0.00001 2.06841 R20 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R21 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R22 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R23 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R24 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 R25 2.06840 0.00000 0.00000 0.00000 0.00000 2.06839 R26 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R27 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R28 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R29 2.06854 0.00000 0.00000 -0.00001 -0.00001 2.06853 R30 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R31 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R32 2.07219 0.00000 0.00000 0.00000 0.00000 2.07220 R33 2.06854 0.00000 0.00000 -0.00001 -0.00001 2.06853 R34 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A1 1.55271 -0.00001 0.00000 0.00001 0.00001 1.55272 A2 1.59182 0.00000 0.00000 0.00009 0.00009 1.59191 A3 1.59179 0.00000 0.00000 0.00010 0.00010 1.59188 A4 1.50434 0.00000 0.00000 -0.00004 -0.00004 1.50430 A5 1.57780 0.00000 0.00000 0.00002 0.00002 1.57782 A6 1.57771 0.00000 0.00000 0.00003 0.00003 1.57775 A7 1.56215 0.00000 0.00000 0.00002 0.00002 1.56216 A8 1.56551 0.00000 0.00000 -0.00004 -0.00004 1.56547 A9 1.55003 0.00000 0.00000 -0.00007 -0.00007 1.54997 A10 1.56575 0.00000 0.00000 0.00000 0.00000 1.56574 A11 1.54992 0.00000 0.00000 -0.00012 -0.00012 1.54980 A12 1.66399 0.00000 0.00000 0.00001 0.00001 1.66400 A13 2.15202 0.00000 0.00000 -0.00004 -0.00004 2.15198 A14 1.98496 0.00000 0.00000 0.00005 0.00005 1.98501 A15 1.98445 0.00000 0.00000 0.00001 0.00001 1.98446 A16 1.76065 0.00000 0.00000 -0.00001 -0.00001 1.76064 A17 1.76048 0.00000 0.00000 -0.00001 -0.00001 1.76047 A18 1.76857 0.00000 0.00000 0.00000 0.00000 1.76857 A19 2.06514 0.00000 0.00000 0.00001 0.00001 2.06515 A20 1.99112 0.00000 0.00000 -0.00003 -0.00003 1.99109 A21 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A22 1.76137 0.00000 0.00000 -0.00002 -0.00002 1.76135 A23 1.76957 0.00000 0.00000 0.00006 0.00006 1.76963 A24 1.76137 0.00000 0.00000 -0.00001 -0.00001 1.76136 A25 1.90831 0.00000 0.00000 -0.00004 -0.00004 1.90827 A26 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A27 1.91788 0.00000 0.00000 0.00003 0.00003 1.91791 A28 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A29 1.89425 0.00000 0.00000 0.00001 0.00001 1.89426 A30 1.90399 0.00000 0.00000 0.00000 0.00000 1.90399 A31 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A32 1.93333 0.00000 0.00000 -0.00001 -0.00001 1.93333 A33 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A34 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A35 1.88850 0.00000 0.00000 0.00001 0.00001 1.88852 A36 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A37 1.93204 0.00000 0.00000 0.00000 0.00000 1.93205 A38 1.90832 0.00000 0.00000 -0.00004 -0.00004 1.90828 A39 1.91788 0.00000 0.00000 0.00003 0.00003 1.91790 A40 1.90688 0.00000 0.00000 0.00000 0.00000 1.90687 A41 1.90398 0.00000 0.00000 0.00000 0.00000 1.90399 A42 1.89429 0.00000 0.00000 0.00001 0.00001 1.89430 A43 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A44 1.91635 0.00000 0.00000 0.00000 0.00000 1.91636 A45 1.92630 0.00000 0.00000 -0.00002 -0.00002 1.92629 A46 1.90275 0.00000 0.00000 0.00001 0.00001 1.90276 A47 1.90080 0.00000 0.00000 0.00000 0.00000 1.90080 A48 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A49 1.91465 0.00000 0.00000 -0.00001 -0.00001 1.91464 A50 1.93527 0.00000 0.00000 -0.00001 -0.00001 1.93526 A51 1.90378 0.00000 0.00000 0.00000 0.00000 1.90379 A52 1.90952 0.00000 0.00000 0.00001 0.00001 1.90953 A53 1.89150 0.00000 0.00000 0.00001 0.00001 1.89151 A54 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A55 1.93527 0.00000 0.00000 -0.00001 -0.00001 1.93527 A56 1.91458 0.00000 0.00000 -0.00001 -0.00001 1.91457 A57 1.90382 0.00000 0.00000 0.00000 0.00000 1.90382 A58 1.90952 0.00000 0.00000 0.00001 0.00001 1.90953 A59 1.90857 0.00000 0.00000 0.00000 0.00000 1.90857 A60 1.89151 0.00000 0.00000 0.00001 0.00001 1.89153 A61 3.14502 0.00001 0.00000 -0.00007 -0.00007 3.14495 A62 3.16112 0.00000 0.00000 -0.00002 -0.00002 3.16110 A63 3.14520 0.00000 0.00000 -0.00003 -0.00003 3.14517 A64 3.14523 0.00000 0.00000 -0.00003 -0.00003 3.14520 A65 3.14167 0.00000 0.00000 0.00002 0.00002 3.14169 A66 3.14167 0.00000 0.00000 0.00002 0.00002 3.14169 A67 3.15475 0.00000 0.00000 0.00005 0.00005 3.15481 A68 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 A69 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A70 3.12892 -0.00002 0.00000 -0.00021 -0.00021 3.12872 A71 3.15422 0.00002 0.00000 0.00025 0.00025 3.15446 D1 -3.13834 0.00000 0.00000 0.00014 0.00014 -3.13820 D2 1.00905 0.00000 0.00000 0.00014 0.00014 1.00919 D3 -1.00333 0.00000 0.00000 0.00010 0.00010 -1.00323 D4 -1.54612 0.00000 0.00000 0.00023 0.00023 -1.54589 D5 2.60127 0.00000 0.00000 0.00023 0.00023 2.60150 D6 0.58889 0.00000 0.00000 0.00019 0.00019 0.58908 D7 1.55268 0.00000 0.00000 0.00005 0.00005 1.55272 D8 -0.58312 0.00000 0.00000 0.00005 0.00005 -0.58307 D9 -2.59550 0.00000 0.00000 0.00001 0.00001 -2.59549 D10 0.00333 0.00000 0.00000 0.00016 0.00016 0.00349 D11 -2.13247 0.00000 0.00000 0.00016 0.00016 -2.13231 D12 2.13834 0.00000 0.00000 0.00012 0.00012 2.13846 D13 -2.06792 0.00000 0.00000 -0.00004 -0.00004 -2.06795 D14 -0.00033 0.00000 0.00000 -0.00009 -0.00009 -0.00041 D15 2.06745 0.00000 0.00000 -0.00013 -0.00013 2.06732 D16 2.63729 0.00000 0.00000 -0.00006 -0.00006 2.63723 D17 -1.57830 0.00000 0.00000 -0.00011 -0.00011 -1.57841 D18 0.48947 0.00000 0.00000 -0.00015 -0.00015 0.48932 D19 -0.49002 0.00000 0.00000 0.00000 0.00000 -0.49003 D20 1.57757 0.00000 0.00000 -0.00005 -0.00005 1.57752 D21 -2.63784 0.00000 0.00000 -0.00009 -0.00009 -2.63793 D22 1.07375 0.00000 0.00000 -0.00002 -0.00002 1.07373 D23 3.14134 0.00000 0.00000 -0.00007 -0.00007 3.14127 D24 -1.07407 0.00000 0.00000 -0.00011 -0.00011 -1.07418 D25 -1.04593 0.00000 0.00000 -0.00006 -0.00006 -1.04599 D26 1.04596 0.00000 0.00000 -0.00005 -0.00005 1.04592 D27 3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14149 D28 1.18920 0.00000 0.00000 -0.00003 -0.00003 1.18917 D29 -3.00209 0.00000 0.00000 -0.00001 -0.00001 -3.00211 D30 -0.90651 0.00000 0.00000 -0.00002 -0.00002 -0.90654 D31 3.00301 0.00000 0.00000 -0.00004 -0.00004 3.00297 D32 -1.18828 0.00000 0.00000 -0.00002 -0.00002 -1.18830 D33 0.90730 0.00000 0.00000 -0.00003 -0.00003 0.90727 D34 1.11875 0.00000 0.00000 -0.00020 -0.00020 1.11855 D35 -3.05336 0.00000 0.00000 -0.00020 -0.00020 -3.05356 D36 -0.95059 0.00000 0.00000 -0.00021 -0.00021 -0.95080 D37 -1.22075 0.00000 0.00000 -0.00017 -0.00017 -1.22092 D38 0.89033 0.00000 0.00000 -0.00017 -0.00017 0.89015 D39 2.99310 0.00000 0.00000 -0.00018 -0.00018 2.99292 D40 -3.02807 0.00000 0.00000 -0.00016 -0.00016 -3.02823 D41 -0.91700 0.00000 0.00000 -0.00016 -0.00016 -0.91716 D42 1.18578 0.00000 0.00000 -0.00017 -0.00017 1.18561 D43 3.05389 0.00000 0.00000 0.00019 0.00019 3.05408 D44 -1.11826 0.00000 0.00000 0.00019 0.00019 -1.11807 D45 0.95108 0.00000 0.00000 0.00020 0.00020 0.95127 D46 -0.89028 0.00000 0.00000 0.00014 0.00014 -0.89014 D47 1.22076 0.00000 0.00000 0.00013 0.00013 1.22089 D48 -2.99310 0.00000 0.00000 0.00014 0.00014 -2.99295 D49 0.91718 0.00000 0.00000 0.00012 0.00012 0.91730 D50 3.02821 0.00000 0.00000 0.00012 0.00012 3.02833 D51 -1.18564 0.00000 0.00000 0.00013 0.00013 -1.18551 D52 0.95750 0.00000 0.00000 -0.00042 -0.00042 0.95708 D53 3.05912 0.00000 0.00000 -0.00045 -0.00045 3.05867 D54 -1.11984 0.00000 0.00000 -0.00043 -0.00043 -1.12027 D55 -1.22723 0.00000 0.00000 -0.00037 -0.00037 -1.22760 D56 0.87439 0.00000 0.00000 -0.00040 -0.00040 0.87399 D57 2.97862 0.00000 0.00000 -0.00038 -0.00038 2.97824 D58 -3.03592 0.00000 0.00000 -0.00037 -0.00037 -3.03628 D59 -0.93429 0.00000 0.00000 -0.00040 -0.00040 -0.93469 D60 1.16993 0.00000 0.00000 -0.00037 -0.00037 1.16956 D61 1.03354 0.00000 0.00000 -0.00001 -0.00001 1.03353 D62 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D63 -1.03322 0.00000 0.00000 -0.00002 -0.00002 -1.03324 D64 -3.01583 0.00000 0.00000 -0.00003 -0.00003 -3.01586 D65 -0.90761 0.00000 0.00000 -0.00003 -0.00003 -0.90765 D66 1.20060 0.00000 0.00000 -0.00004 -0.00004 1.20056 D67 -1.20057 0.00000 0.00000 0.00002 0.00002 -1.20055 D68 0.90764 0.00000 0.00000 0.00002 0.00002 0.90766 D69 3.01586 0.00000 0.00000 0.00001 0.00001 3.01587 D70 -3.05875 0.00000 0.00000 0.00039 0.00039 -3.05836 D71 -0.95715 0.00000 0.00000 0.00037 0.00037 -0.95678 D72 1.12024 0.00000 0.00000 0.00037 0.00037 1.12061 D73 0.93480 0.00000 0.00000 0.00033 0.00033 0.93513 D74 3.03640 0.00000 0.00000 0.00030 0.00030 3.03671 D75 -1.16939 0.00000 0.00000 0.00031 0.00031 -1.16908 D76 -0.87388 0.00000 0.00000 0.00034 0.00034 -0.87354 D77 1.22772 0.00000 0.00000 0.00032 0.00032 1.22804 D78 -2.97808 0.00000 0.00000 0.00032 0.00032 -2.97775 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-9.148935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.981 -DE/DX = 0.0 ! ! R2 R(1,4) 1.983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0325 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0325 -DE/DX = 0.0 ! ! R5 R(1,10) 2.648 -DE/DX = 0.0 ! ! R6 R(1,11) 2.6519 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1924 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1913 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1879 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1879 -DE/DX = 0.0 ! ! R11 R(10,24) 1.8957 -DE/DX = 0.0 ! ! R12 R(10,28) 1.8904 -DE/DX = 0.0 ! ! R13 R(10,32) 1.8904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.8929 -DE/DX = 0.0 ! ! R15 R(11,16) 1.89 -DE/DX = 0.0 ! ! R16 R(11,20) 1.8929 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0946 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0965 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0946 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0943 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0966 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0965 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0946 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0945 -DE/DX = 0.0 ! ! R26 R(24,25) 1.0949 -DE/DX = 0.0 ! ! R27 R(24,26) 1.0949 -DE/DX = 0.0 ! ! R28 R(24,27) 1.0965 -DE/DX = 0.0 ! ! R29 R(28,29) 1.0946 -DE/DX = 0.0 ! ! R30 R(28,30) 1.0966 -DE/DX = 0.0 ! ! R31 R(28,31) 1.0944 -DE/DX = 0.0 ! ! R32 R(32,33) 1.0966 -DE/DX = 0.0 ! ! R33 R(32,34) 1.0946 -DE/DX = 0.0 ! ! R34 R(32,35) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,4) 88.9638 -DE/DX = 0.0 ! ! A2 A(2,1,6) 91.2045 -DE/DX = 0.0 ! ! A3 A(2,1,8) 91.2026 -DE/DX = 0.0 ! ! A4 A(2,1,10) 86.1923 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.4011 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.3962 -DE/DX = 0.0 ! ! A7 A(4,1,11) 89.5044 -DE/DX = 0.0 ! ! A8 A(6,1,10) 89.697 -DE/DX = 0.0 ! ! A9 A(6,1,11) 88.8103 -DE/DX = 0.0 ! ! A10 A(8,1,10) 89.7107 -DE/DX = 0.0 ! ! A11 A(8,1,11) 88.8036 -DE/DX = 0.0 ! ! A12 A(10,1,11) 95.3395 -DE/DX = 0.0 ! ! A13 A(1,10,24) 123.3018 -DE/DX = 0.0 ! ! A14 A(1,10,28) 113.7296 -DE/DX = 0.0 ! ! A15 A(1,10,32) 113.7004 -DE/DX = 0.0 ! ! A16 A(24,10,28) 100.8777 -DE/DX = 0.0 ! ! A17 A(24,10,32) 100.8683 -DE/DX = 0.0 ! ! A18 A(28,10,32) 101.3316 -DE/DX = 0.0 ! ! A19 A(1,11,12) 118.324 -DE/DX = 0.0 ! ! A20 A(1,11,16) 114.083 -DE/DX = 0.0 ! ! A21 A(1,11,20) 118.3373 -DE/DX = 0.0 ! ! A22 A(12,11,16) 100.9192 -DE/DX = 0.0 ! ! A23 A(12,11,20) 101.3889 -DE/DX = 0.0 ! ! A24 A(16,11,20) 100.9192 -DE/DX = 0.0 ! ! A25 A(11,12,13) 109.3381 -DE/DX = 0.0 ! ! A26 A(11,12,14) 110.7004 -DE/DX = 0.0 ! ! A27 A(11,12,15) 109.8864 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.2562 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5327 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0904 -DE/DX = 0.0 ! ! A31 A(11,16,17) 109.4404 -DE/DX = 0.0 ! ! A32 A(11,16,18) 110.7718 -DE/DX = 0.0 ! ! A33 A(11,16,19) 109.4403 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.4706 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.2032 -DE/DX = 0.0 ! ! A36 A(18,16,19) 109.4706 -DE/DX = 0.0 ! ! A37 A(11,20,21) 110.698 -DE/DX = 0.0 ! ! A38 A(11,20,22) 109.3389 -DE/DX = 0.0 ! ! A39 A(11,20,23) 109.8863 -DE/DX = 0.0 ! ! A40 A(21,20,22) 109.256 -DE/DX = 0.0 ! ! A41 A(21,20,23) 109.0902 -DE/DX = 0.0 ! ! A42 A(22,20,23) 108.5349 -DE/DX = 0.0 ! ! A43 A(10,24,25) 109.8097 -DE/DX = 0.0 ! ! A44 A(10,24,26) 109.799 -DE/DX = 0.0 ! ! A45 A(10,24,27) 110.3691 -DE/DX = 0.0 ! ! A46 A(25,24,26) 109.0197 -DE/DX = 0.0 ! ! A47 A(25,24,27) 108.9076 -DE/DX = 0.0 ! ! A48 A(26,24,27) 108.9071 -DE/DX = 0.0 ! ! A49 A(10,28,29) 109.7015 -DE/DX = 0.0 ! ! A50 A(10,28,30) 110.8827 -DE/DX = 0.0 ! ! A51 A(10,28,31) 109.0788 -DE/DX = 0.0 ! ! A52 A(29,28,30) 109.4077 -DE/DX = 0.0 ! ! A53 A(29,28,31) 108.3748 -DE/DX = 0.0 ! ! A54 A(30,28,31) 109.352 -DE/DX = 0.0 ! ! A55 A(10,32,33) 110.8829 -DE/DX = 0.0 ! ! A56 A(10,32,34) 109.6974 -DE/DX = 0.0 ! ! A57 A(10,32,35) 109.081 -DE/DX = 0.0 ! ! A58 A(33,32,34) 109.4076 -DE/DX = 0.0 ! ! A59 A(33,32,35) 109.3529 -DE/DX = 0.0 ! ! A60 A(34,32,35) 108.3757 -DE/DX = 0.0 ! ! A61 L(1,2,3,10,-1) 180.1962 -DE/DX = 0.0 ! ! A62 L(1,4,5,11,-1) 181.1187 -DE/DX = 0.0 ! ! A63 L(1,6,7,10,-1) 180.2068 -DE/DX = 0.0 ! ! A64 L(1,8,9,10,-1) 180.2084 -DE/DX = 0.0 ! ! A65 L(2,1,11,4,-2) 180.0043 -DE/DX = 0.0 ! ! A66 L(4,1,10,2,-2) 180.0045 -DE/DX = 0.0 ! ! A67 L(6,1,8,2,-2) 180.754 -DE/DX = 0.0 ! ! A68 L(1,2,3,10,-2) 179.9986 -DE/DX = 0.0 ! ! A69 L(1,4,5,11,-2) 180.0003 -DE/DX = 0.0 ! ! A70 L(1,6,7,10,-2) 179.2741 -DE/DX = 0.0 ! ! A71 L(1,8,9,10,-2) 180.7234 -DE/DX = 0.0 ! ! D1 D(2,1,10,24) -179.8136 -DE/DX = 0.0 ! ! D2 D(2,1,10,28) 57.8143 -DE/DX = 0.0 ! ! D3 D(2,1,10,32) -57.4866 -DE/DX = 0.0 ! ! D4 D(6,1,10,24) -88.5862 -DE/DX = 0.0 ! ! D5 D(6,1,10,28) 149.0417 -DE/DX = 0.0 ! ! D6 D(6,1,10,32) 33.7408 -DE/DX = 0.0 ! ! D7 D(8,1,10,24) 88.9619 -DE/DX = 0.0 ! ! D8 D(8,1,10,28) -33.4102 -DE/DX = 0.0 ! ! D9 D(8,1,10,32) -148.7111 -DE/DX = 0.0 ! ! D10 D(11,1,10,24) 0.1906 -DE/DX = 0.0 ! ! D11 D(11,1,10,28) -122.1815 -DE/DX = 0.0 ! ! D12 D(11,1,10,32) 122.5176 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -118.4829 -DE/DX = 0.0 ! ! D14 D(4,1,11,16) -0.0186 -DE/DX = 0.0 ! ! D15 D(4,1,11,20) 118.4562 -DE/DX = 0.0 ! ! D16 D(6,1,11,12) 151.1056 -DE/DX = 0.0 ! ! D17 D(6,1,11,16) -90.4301 -DE/DX = 0.0 ! ! D18 D(6,1,11,20) 28.0447 -DE/DX = 0.0 ! ! D19 D(8,1,11,12) -28.0763 -DE/DX = 0.0 ! ! D20 D(8,1,11,16) 90.388 -DE/DX = 0.0 ! ! D21 D(8,1,11,20) -151.1372 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) 61.5212 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) 179.9855 -DE/DX = 0.0 ! ! D24 D(10,1,11,20) -61.5397 -DE/DX = 0.0 ! ! D25 D(1,10,24,25) -59.9273 -DE/DX = 0.0 ! ! D26 D(1,10,24,26) 59.9293 -DE/DX = 0.0 ! ! D27 D(1,10,24,27) 179.9973 -DE/DX = 0.0 ! ! D28 D(28,10,24,25) 68.1361 -DE/DX = 0.0 ! ! D29 D(28,10,24,26) -172.0073 -DE/DX = 0.0 ! ! D30 D(28,10,24,27) -51.9393 -DE/DX = 0.0 ! ! D31 D(32,10,24,25) 172.0599 -DE/DX = 0.0 ! ! D32 D(32,10,24,26) -68.0835 -DE/DX = 0.0 ! ! D33 D(32,10,24,27) 51.9845 -DE/DX = 0.0 ! ! D34 D(1,10,28,29) 64.0994 -DE/DX = 0.0 ! ! D35 D(1,10,28,30) -174.9447 -DE/DX = 0.0 ! ! D36 D(1,10,28,31) -54.4647 -DE/DX = 0.0 ! ! D37 D(24,10,28,29) -69.9439 -DE/DX = 0.0 ! ! D38 D(24,10,28,30) 51.0119 -DE/DX = 0.0 ! ! D39 D(24,10,28,31) 171.492 -DE/DX = 0.0 ! ! D40 D(32,10,28,29) -173.4959 -DE/DX = 0.0 ! ! D41 D(32,10,28,30) -52.54 -DE/DX = 0.0 ! ! D42 D(32,10,28,31) 67.94 -DE/DX = 0.0 ! ! D43 D(1,10,32,33) 174.9753 -DE/DX = 0.0 ! ! D44 D(1,10,32,34) -64.0715 -DE/DX = 0.0 ! ! D45 D(1,10,32,35) 54.4926 -DE/DX = 0.0 ! ! D46 D(24,10,32,33) -51.0091 -DE/DX = 0.0 ! ! D47 D(24,10,32,34) 69.9442 -DE/DX = 0.0 ! ! D48 D(24,10,32,35) -171.4917 -DE/DX = 0.0 ! ! D49 D(28,10,32,33) 52.5504 -DE/DX = 0.0 ! ! D50 D(28,10,32,34) 173.5036 -DE/DX = 0.0 ! ! D51 D(28,10,32,35) -67.9323 -DE/DX = 0.0 ! ! D52 D(1,11,12,13) 54.8604 -DE/DX = 0.0 ! ! D53 D(1,11,12,14) 175.2745 -DE/DX = 0.0 ! ! D54 D(1,11,12,15) -64.1622 -DE/DX = 0.0 ! ! D55 D(16,11,12,13) -70.3151 -DE/DX = 0.0 ! ! D56 D(16,11,12,14) 50.099 -DE/DX = 0.0 ! ! D57 D(16,11,12,15) 170.6622 -DE/DX = 0.0 ! ! D58 D(20,11,12,13) -173.9451 -DE/DX = 0.0 ! ! D59 D(20,11,12,14) -53.531 -DE/DX = 0.0 ! ! D60 D(20,11,12,15) 67.0322 -DE/DX = 0.0 ! ! D61 D(1,11,16,17) 59.2172 -DE/DX = 0.0 ! ! D62 D(1,11,16,18) -179.9909 -DE/DX = 0.0 ! ! D63 D(1,11,16,19) -59.199 -DE/DX = 0.0 ! ! D64 D(12,11,16,17) -172.7943 -DE/DX = 0.0 ! ! D65 D(12,11,16,18) -52.0024 -DE/DX = 0.0 ! ! D66 D(12,11,16,19) 68.7895 -DE/DX = 0.0 ! ! D67 D(20,11,16,17) -68.7878 -DE/DX = 0.0 ! ! D68 D(20,11,16,18) 52.0041 -DE/DX = 0.0 ! ! D69 D(20,11,16,19) 172.796 -DE/DX = 0.0 ! ! D70 D(1,11,20,21) -175.2534 -DE/DX = 0.0 ! ! D71 D(1,11,20,22) -54.8406 -DE/DX = 0.0 ! ! D72 D(1,11,20,23) 64.1852 -DE/DX = 0.0 ! ! D73 D(12,11,20,21) 53.5603 -DE/DX = 0.0 ! ! D74 D(12,11,20,22) 173.9731 -DE/DX = 0.0 ! ! D75 D(12,11,20,23) -67.0011 -DE/DX = 0.0 ! ! D76 D(16,11,20,21) -50.0697 -DE/DX = 0.0 ! ! D77 D(16,11,20,22) 70.3431 -DE/DX = 0.0 ! ! D78 D(16,11,20,23) -170.6312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.185620 0.138551 -0.000848 2 6 0 -2.166054 0.186018 -0.001955 3 8 0 -3.358175 0.210506 -0.002646 4 6 0 -0.268978 -1.842674 -0.001294 5 8 0 -0.342281 -3.031678 -0.001582 6 6 0 -0.141437 0.151391 -2.032816 7 8 0 -0.103507 0.155073 -3.220146 8 6 0 -0.143804 0.150400 2.031174 9 8 0 -0.107299 0.153469 3.218548 10 15 0 -0.298108 2.784177 -0.000584 11 15 0 2.462916 0.004158 0.000818 12 6 0 3.399204 0.751983 1.466168 13 1 0 3.024638 0.314483 2.397002 14 1 0 4.474382 0.554404 1.380707 15 1 0 3.235558 1.833721 1.499634 16 6 0 3.145710 -1.758186 0.001466 17 1 0 2.785396 -2.288695 -0.885209 18 1 0 4.242259 -1.750409 0.002310 19 1 0 2.784030 -2.288572 0.887658 20 6 0 3.401418 0.751762 -1.463222 21 1 0 4.476398 0.553726 -1.376332 22 1 0 3.027926 0.314497 -2.394599 23 1 0 3.238271 1.833564 -1.496770 24 6 0 1.240662 3.891386 -0.004736 25 1 0 1.845709 3.689132 0.885058 26 1 0 1.840764 3.688990 -0.897842 27 1 0 0.950072 4.948719 -0.004019 28 6 0 -1.252240 3.504893 1.463610 29 1 0 -0.733894 3.263007 2.396889 30 1 0 -1.346763 4.593424 1.370867 31 1 0 -2.249691 3.055760 1.496561 32 6 0 -1.259121 3.504010 -1.460708 33 1 0 -1.353051 4.592620 -1.368276 34 1 0 -0.745190 3.261403 -2.396240 35 1 0 -2.256770 3.054984 -1.488645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981003 0.000000 3 O 3.173371 1.192373 0.000000 4 C 1.982978 2.777497 3.709271 0.000000 5 O 3.174098 3.698611 4.428022 1.191262 0.000000 6 C 2.032490 2.867868 3.804273 2.849499 3.781294 7 O 3.220388 3.822540 4.576925 3.792015 4.535588 8 C 2.032486 2.867818 3.804237 2.849375 3.781153 9 O 3.220383 3.822457 4.576849 3.791848 4.535374 10 P 2.648016 3.199946 3.998475 4.626943 5.816024 11 P 2.651944 4.632542 5.824748 3.297580 4.133453 12 C 3.921658 5.783407 6.936338 4.726652 5.519881 13 H 4.010785 5.719684 6.819782 4.610103 5.318472 14 H 4.878242 6.792853 7.961211 5.491390 6.162057 15 H 4.102379 5.843553 6.954782 5.296266 6.223077 16 C 3.833455 5.656393 6.795313 3.415734 3.713203 17 H 3.937075 5.605462 6.690918 3.210831 3.333944 18 H 4.813969 6.694494 7.849319 4.512182 4.760218 19 H 3.936901 5.605206 6.690643 3.210905 3.334182 20 C 3.921914 5.783780 6.936739 4.726535 5.519610 21 H 4.878395 6.793106 7.961492 5.491088 6.161552 22 H 4.010970 5.720024 6.820157 4.609866 5.318055 23 H 4.102912 5.844280 6.955561 5.296411 6.223064 24 C 4.014731 5.033435 5.890517 5.929457 7.101728 25 H 4.185421 5.399337 6.322125 5.988187 7.123392 26 H 4.185266 5.397038 6.319035 5.987830 7.122946 27 H 4.942420 5.691534 6.404035 6.899935 8.084363 28 C 3.822901 3.741372 4.175866 5.631094 6.760294 29 H 3.976427 4.156127 4.686404 5.659983 6.747525 30 H 4.803722 4.688401 5.014209 6.668418 7.812477 31 H 3.874626 3.238513 3.401740 5.491944 6.552828 32 C 3.822291 3.736249 4.168830 5.630035 6.759058 33 H 4.803279 4.684650 5.008832 6.667598 7.811494 34 H 3.975328 4.148427 4.675998 5.658104 6.745339 35 H 3.874117 3.232559 3.392984 5.490954 6.551648 6 7 8 9 10 6 C 0.000000 7 O 1.187941 0.000000 8 C 4.063991 5.251477 0.000000 9 O 5.251476 6.438695 1.187939 0.000000 10 P 3.329576 4.161206 3.329960 4.161712 0.000000 11 P 3.307567 4.121154 3.307374 4.120932 3.918133 12 C 5.013955 5.881057 3.637862 3.965427 4.466687 13 H 5.447378 6.431412 3.193710 3.241896 4.784188 14 H 5.755028 6.502644 4.681236 4.952798 5.445780 15 H 5.168418 6.020261 3.812636 4.117354 3.954848 16 C 4.311627 4.959512 4.310838 4.958438 5.700259 17 H 3.979620 4.446313 4.799447 5.583249 6.002049 18 H 5.193783 5.735919 5.192968 5.734771 6.416963 19 H 4.800099 5.584203 3.978495 4.444816 6.001777 20 C 3.638229 3.965769 5.014085 5.881158 4.467272 21 H 4.681586 4.953191 5.755001 6.502569 5.446421 22 H 3.194112 3.242348 5.447409 6.431406 4.784677 23 H 3.813067 4.117625 5.168933 6.020779 3.955783 24 C 4.473351 5.109372 4.478465 5.116501 1.895717 25 H 4.997835 5.756884 4.218337 4.664796 2.489831 26 H 4.210926 4.654230 5.003925 5.765373 2.489685 27 H 5.321819 5.867924 5.325640 5.873448 2.498641 28 C 4.970398 5.871835 3.578181 3.952561 1.890414 29 H 5.445682 6.450405 3.189087 3.276732 2.483357 30 H 5.724468 6.505540 4.650116 4.966226 2.500786 31 H 5.033547 5.938637 3.627904 3.997297 2.474646 32 C 3.580025 3.955558 4.968286 5.869264 1.890414 33 H 4.651251 4.968159 5.722924 6.503608 2.500790 34 H 3.188851 3.277173 5.444447 6.449187 2.483303 35 H 3.633402 4.005511 5.028952 5.932679 2.474675 11 12 13 14 15 11 P 0.000000 12 C 1.892915 0.000000 13 H 2.480631 1.094603 0.000000 14 H 2.500572 1.096517 1.786666 0.000000 15 H 2.488117 1.094558 1.777031 1.784791 0.000000 16 C 1.889990 2.917286 3.170048 3.002623 3.892862 17 H 2.479156 3.892487 4.196032 4.008773 4.783768 18 H 2.498914 3.019203 3.388352 2.695556 4.012657 19 H 2.479155 3.155643 3.018593 3.344084 4.191860 20 C 1.892911 2.929392 3.903141 3.046003 3.158586 21 H 2.500535 3.046221 4.050049 2.757040 3.383674 22 H 2.480638 3.903173 4.791602 4.050027 4.185236 23 H 2.488106 3.158279 4.185058 3.382912 2.996406 24 C 4.074859 4.083959 4.663170 4.848902 3.236778 25 H 3.839512 3.373111 3.881250 4.120935 2.398319 26 H 3.843521 4.079619 4.862598 4.685441 3.336970 27 H 5.170822 5.076642 5.616482 5.800709 4.145797 28 C 5.310112 5.405040 5.416791 6.442551 4.788993 29 H 5.155662 4.924834 4.777066 5.957793 4.313291 30 H 6.119808 6.106550 6.202535 7.085161 5.350721 31 H 5.810180 6.100683 6.011984 7.175191 5.619729 32 C 5.313999 6.151443 6.588293 7.046054 5.635214 33 H 6.122909 6.735614 7.186372 7.604149 6.073860 34 H 5.162120 6.196079 6.772822 6.988355 5.749998 35 H 5.813903 6.784156 7.106467 7.732689 6.370790 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 H 1.096577 1.788824 0.000000 19 H 1.094285 1.772868 1.788825 0.000000 20 C 2.917282 3.155624 3.019214 3.892484 0.000000 21 H 3.002331 3.343658 2.695276 4.008543 1.096517 22 H 3.170333 3.018888 3.388748 4.196267 1.094604 23 H 3.892807 4.191912 4.012493 4.783706 1.094550 24 C 5.962122 6.430773 6.390578 6.431969 4.080844 25 H 5.669568 6.304861 6.009268 6.050900 4.069741 26 H 5.673038 6.051877 6.013694 6.309438 3.373812 27 H 7.057154 7.518315 7.464372 7.519099 5.074723 28 C 7.012833 7.442118 7.742295 7.084309 6.148384 29 H 6.782459 7.347038 7.458583 6.743411 6.189315 30 H 7.899400 8.338356 8.564715 8.041070 6.733176 31 H 7.383748 7.719335 8.214467 7.366885 6.782607 32 C 7.016494 7.088353 7.746904 7.444185 5.412532 33 H 7.902391 8.044414 8.568549 8.339993 6.112789 34 H 6.788547 6.749211 7.466322 7.351299 4.935908 35 H 7.387410 7.371735 8.219010 7.720755 6.109057 21 22 23 24 25 21 H 0.000000 22 H 1.786664 0.000000 23 H 1.784782 1.777050 0.000000 24 C 4.846776 4.658314 3.232837 0.000000 25 H 4.676021 4.852004 3.324976 1.094862 0.000000 26 H 4.123760 3.877737 2.398822 1.094863 1.782907 27 H 5.799497 5.613231 4.143470 1.096538 1.783026 28 C 7.042155 6.586670 5.632219 2.918901 3.156890 29 H 6.980297 6.767818 5.742995 3.171992 3.020193 30 H 7.601017 7.185113 6.071467 3.013289 3.353451 31 H 7.730068 7.106961 6.369578 3.890338 4.188961 32 C 6.450385 5.424382 4.797731 2.918703 3.895749 33 H 7.091911 6.208755 5.358091 3.013025 4.015703 34 H 5.969649 4.787553 4.326169 3.171715 4.202693 35 H 7.183624 6.021548 5.629157 3.890190 4.781939 26 27 28 29 30 26 H 0.000000 27 H 1.783022 0.000000 28 C 3.895770 3.014756 0.000000 29 H 4.203044 3.382562 1.094624 0.000000 30 H 4.015641 2.700370 1.096557 1.788390 0.000000 31 H 4.781837 4.009179 1.094401 1.775157 1.787593 32 C 3.155998 3.014906 2.924326 3.900641 3.035181 33 H 3.352359 2.700441 3.035275 4.040754 2.739150 34 H 3.019137 3.382849 3.900619 4.793143 4.040701 35 H 4.188173 4.009262 3.150763 4.178492 3.372198 31 32 33 34 35 31 H 0.000000 32 C 3.150809 0.000000 33 H 3.372416 1.096558 0.000000 34 H 4.178482 1.094625 1.788391 0.000000 35 H 2.985214 1.094398 1.787602 1.775165 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 0.000290 -0.704940 -0.000070 2 6 0 -1.441776 -2.063181 0.000060 3 8 0 -2.306955 -2.883679 0.000115 4 6 0 1.333558 -2.172795 -0.000436 5 8 0 2.117142 -3.070069 -0.000661 6 6 0 0.021809 -0.665665 -2.032066 7 8 0 0.045685 -0.636920 -3.219420 8 6 0 0.022590 -0.666206 2.031925 9 8 0 0.046916 -0.637830 3.219276 10 15 0 -1.939278 1.097855 0.000226 11 15 0 1.978683 1.061065 -0.000059 12 6 0 2.119681 2.251755 1.464695 13 1 0 2.161163 1.677702 2.395769 14 1 0 3.023302 2.866897 1.378563 15 1 0 1.242962 2.906199 1.498248 16 6 0 3.703074 0.287414 0.000186 17 1 0 3.819278 -0.343599 -0.886255 18 1 0 4.477595 1.063687 0.000344 19 1 0 3.818990 -0.343674 0.886612 20 6 0 2.120137 2.251837 -1.464697 21 1 0 3.024013 2.866592 -1.378476 22 1 0 2.161407 1.677868 -2.395833 23 1 0 1.243698 2.906646 -1.498158 24 6 0 -1.622970 2.966990 -0.004904 25 1 0 -1.050047 3.248799 0.884515 26 1 0 -1.054241 3.244421 -0.898382 27 1 0 -2.572846 3.514832 -0.004021 28 6 0 -3.123900 0.940526 1.465007 29 1 0 -2.584773 1.133225 2.397965 30 1 0 -3.956280 1.648330 1.372308 31 1 0 -3.517696 -0.080017 1.498588 32 6 0 -3.129445 0.933747 -1.459306 33 1 0 -3.961379 1.642106 -1.366831 34 1 0 -2.593765 1.121989 -2.395156 35 1 0 -3.523484 -0.086888 -1.486613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3509184 0.2945890 0.2523241 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21337 -19.21337 -19.19174 -19.19156 -10.30099 Alpha occ. eigenvalues -- -10.30098 -10.28610 -10.28596 -10.20885 -10.20458 Alpha occ. eigenvalues -- -10.20456 -10.19970 -10.19967 -10.19887 -2.44392 Alpha occ. eigenvalues -- -1.47341 -1.46855 -1.46841 -1.12693 -1.12620 Alpha occ. eigenvalues -- -1.10463 -1.10397 -0.79099 -0.78889 -0.71966 Alpha occ. eigenvalues -- -0.71861 -0.71413 -0.71367 -0.57515 -0.56708 Alpha occ. eigenvalues -- -0.55477 -0.53677 -0.53072 -0.52443 -0.47024 Alpha occ. eigenvalues -- -0.46266 -0.45717 -0.45321 -0.45098 -0.45031 Alpha occ. eigenvalues -- -0.44654 -0.44164 -0.44007 -0.43514 -0.43401 Alpha occ. eigenvalues -- -0.43026 -0.42815 -0.42487 -0.42347 -0.42101 Alpha occ. eigenvalues -- -0.41554 -0.41514 -0.41365 -0.41192 -0.40923 Alpha occ. eigenvalues -- -0.40881 -0.40159 -0.37723 -0.36094 -0.35764 Alpha occ. eigenvalues -- -0.35607 -0.35512 -0.29097 -0.28534 -0.21640 Alpha occ. eigenvalues -- -0.21597 -0.20547 Alpha virt. eigenvalues -- -0.05298 -0.05000 -0.01712 -0.01111 0.00061 Alpha virt. eigenvalues -- 0.00857 0.02295 0.02758 0.02867 0.04148 Alpha virt. eigenvalues -- 0.04223 0.05055 0.05286 0.05299 0.05656 Alpha virt. eigenvalues -- 0.06295 0.06439 0.06824 0.08829 0.09318 Alpha virt. eigenvalues -- 0.12159 0.12833 0.13810 0.14436 0.14703 Alpha virt. eigenvalues -- 0.16324 0.16659 0.17036 0.17305 0.18054 Alpha virt. eigenvalues -- 0.18326 0.19158 0.19962 0.20826 0.21032 Alpha virt. eigenvalues -- 0.21628 0.22861 0.24329 0.24374 0.24686 Alpha virt. eigenvalues -- 0.25540 0.25911 0.26538 0.26971 0.28282 Alpha virt. eigenvalues -- 0.28340 0.30011 0.30794 0.30887 0.31608 Alpha virt. eigenvalues -- 0.32165 0.32786 0.32891 0.34447 0.34593 Alpha virt. eigenvalues -- 0.35290 0.36925 0.37806 0.38938 0.40324 Alpha virt. eigenvalues -- 0.41553 0.42131 0.42226 0.42790 0.43786 Alpha virt. eigenvalues -- 0.44935 0.47110 0.49304 0.50533 0.50766 Alpha virt. eigenvalues -- 0.52031 0.55261 0.56021 0.56247 0.58072 Alpha virt. eigenvalues -- 0.58165 0.59616 0.62394 0.63452 0.65376 Alpha virt. eigenvalues -- 0.66095 0.67198 0.69383 0.69901 0.70239 Alpha virt. eigenvalues -- 0.70924 0.73294 0.73552 0.80186 0.80684 Alpha virt. eigenvalues -- 0.82689 0.82972 0.85499 0.88062 0.88353 Alpha virt. eigenvalues -- 0.89242 0.93856 0.94777 0.95822 0.97011 Alpha virt. eigenvalues -- 0.97493 1.03850 1.06271 1.06935 1.07532 Alpha virt. eigenvalues -- 1.08945 1.10221 1.10803 1.10885 1.11313 Alpha virt. eigenvalues -- 1.14356 1.14604 1.15644 1.16347 1.17255 Alpha virt. eigenvalues -- 1.17482 1.18977 1.20615 1.22415 1.23422 Alpha virt. eigenvalues -- 1.25450 1.30941 1.31992 1.34799 1.35930 Alpha virt. eigenvalues -- 1.37559 1.72696 1.82167 1.86176 1.86629 Alpha virt. eigenvalues -- 13.62504 16.36446 18.96141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.598630 -0.003733 0.002005 -0.008743 0.001290 0.007473 2 C -0.003733 5.480117 0.553193 0.008731 -0.001572 -0.000477 3 O 0.002005 0.553193 7.629144 -0.001275 0.000103 -0.000661 4 C -0.008743 0.008731 -0.001275 5.487668 0.557960 -0.001619 5 O 0.001290 -0.001572 0.000103 0.557960 7.621947 -0.000903 6 C 0.007473 -0.000477 -0.000661 -0.001619 -0.000903 5.426051 7 O 0.007790 -0.000248 0.000049 -0.000410 0.000061 0.558128 8 C 0.007333 -0.000485 -0.000663 -0.001611 -0.000901 -0.015999 9 O 0.007786 -0.000248 0.000049 -0.000411 0.000061 0.000059 10 P 0.183509 0.007550 -0.001318 -0.010565 0.000040 0.018769 11 P 0.185785 -0.010407 0.000041 0.002313 -0.001208 0.018646 12 C -0.030086 0.000181 0.000000 0.000383 0.000003 0.000186 13 H 0.001155 0.000000 0.000000 0.000018 -0.000001 -0.000010 14 H 0.004131 -0.000001 0.000000 -0.000006 0.000000 -0.000001 15 H 0.001521 0.000001 0.000000 -0.000012 0.000000 0.000003 16 C -0.032943 0.000226 0.000000 -0.000636 0.001859 -0.000919 17 H 0.001540 0.000000 0.000000 0.000176 -0.000246 0.000031 18 H 0.004044 -0.000001 0.000000 0.000254 0.000002 0.000007 19 H 0.001542 0.000000 0.000000 0.000175 -0.000246 -0.000021 20 C -0.030089 0.000181 0.000000 0.000383 0.000003 -0.002407 21 H 0.004134 -0.000001 0.000000 -0.000006 0.000000 0.000131 22 H 0.001156 0.000000 0.000000 0.000018 -0.000001 0.001344 23 H 0.001517 0.000001 0.000000 -0.000012 0.000000 -0.000249 24 C -0.026822 0.000608 -0.000008 0.000140 0.000000 -0.000908 25 H 0.001075 0.000000 0.000000 0.000000 0.000000 -0.000014 26 H 0.001087 0.000000 0.000000 0.000000 0.000000 0.000034 27 H 0.003934 -0.000005 0.000000 -0.000001 0.000000 0.000013 28 C -0.037703 -0.001347 0.000162 0.000225 0.000000 0.000247 29 H 0.001321 -0.000080 0.000002 0.000001 0.000000 -0.000009 30 H 0.004531 0.000026 -0.000002 -0.000001 0.000000 -0.000003 31 H 0.001280 0.001525 0.000234 0.000000 0.000000 0.000003 32 C -0.037838 -0.001342 0.000154 0.000225 0.000000 -0.001937 33 H 0.004539 0.000027 -0.000002 -0.000001 0.000000 0.000138 34 H 0.001334 -0.000083 0.000002 0.000001 0.000000 0.001287 35 H 0.001267 0.001550 0.000245 0.000000 0.000000 -0.000488 7 8 9 10 11 12 1 Mo 0.007790 0.007333 0.007786 0.183509 0.185785 -0.030086 2 C -0.000248 -0.000485 -0.000248 0.007550 -0.010407 0.000181 3 O 0.000049 -0.000663 0.000049 -0.001318 0.000041 0.000000 4 C -0.000410 -0.001611 -0.000411 -0.010565 0.002313 0.000383 5 O 0.000061 -0.000901 0.000061 0.000040 -0.001208 0.000003 6 C 0.558128 -0.015999 0.000059 0.018769 0.018646 0.000186 7 O 7.608271 0.000059 0.000000 -0.001330 -0.001602 -0.000001 8 C 0.000059 5.426265 0.558140 0.018725 0.018642 -0.002408 9 O 0.000000 0.558140 7.608240 -0.001332 -0.001602 0.000162 10 P -0.001330 0.018725 -0.001332 3.627665 0.008403 -0.001495 11 P -0.001602 0.018642 -0.001602 0.008403 3.617021 0.249058 12 C -0.000001 -0.002408 0.000162 -0.001495 0.249058 5.771856 13 H 0.000000 0.001347 0.000398 -0.000023 -0.026907 0.343125 14 H 0.000000 0.000131 -0.000001 0.000032 -0.031146 0.329251 15 H 0.000000 -0.000250 -0.000038 -0.000036 -0.027325 0.337024 16 C 0.000091 -0.000920 0.000091 0.000220 0.265880 -0.079389 17 H -0.000005 -0.000021 0.000000 -0.000001 -0.027910 0.003109 18 H 0.000000 0.000007 0.000000 -0.000002 -0.031158 0.000344 19 H 0.000000 0.000031 -0.000005 -0.000001 -0.027910 0.000867 20 C 0.000164 0.000187 -0.000001 -0.001502 0.249060 -0.079323 21 H -0.000001 -0.000001 0.000000 0.000032 -0.031146 0.000290 22 H 0.000397 -0.000010 0.000000 -0.000022 -0.026905 0.003061 23 H -0.000038 0.000003 0.000000 -0.000043 -0.027335 0.000543 24 C 0.000060 -0.000894 0.000059 0.236068 -0.003555 -0.000681 25 H 0.000000 0.000033 -0.000003 -0.026221 0.000206 -0.000221 26 H -0.000003 -0.000014 0.000000 -0.026228 0.000199 -0.000186 27 H 0.000000 0.000013 0.000000 -0.030253 0.000063 0.000037 28 C -0.000002 -0.001947 0.000560 0.260940 0.000166 -0.000048 29 H 0.000000 0.001283 0.000193 -0.026709 0.000005 -0.000009 30 H 0.000000 0.000139 0.000000 -0.031544 -0.000002 0.000001 31 H 0.000000 -0.000492 -0.000056 -0.028170 -0.000005 0.000001 32 C 0.000545 0.000247 -0.000002 0.261015 0.000168 -0.000012 33 H 0.000000 -0.000003 0.000000 -0.031551 -0.000002 0.000000 34 H 0.000197 -0.000009 0.000000 -0.026712 0.000005 0.000000 35 H -0.000054 0.000003 0.000000 -0.028174 -0.000005 0.000000 13 14 15 16 17 18 1 Mo 0.001155 0.004131 0.001521 -0.032943 0.001540 0.004044 2 C 0.000000 -0.000001 0.000001 0.000226 0.000000 -0.000001 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000018 -0.000006 -0.000012 -0.000636 0.000176 0.000254 5 O -0.000001 0.000000 0.000000 0.001859 -0.000246 0.000002 6 C -0.000010 -0.000001 0.000003 -0.000919 0.000031 0.000007 7 O 0.000000 0.000000 0.000000 0.000091 -0.000005 0.000000 8 C 0.001347 0.000131 -0.000250 -0.000920 -0.000021 0.000007 9 O 0.000398 -0.000001 -0.000038 0.000091 0.000000 0.000000 10 P -0.000023 0.000032 -0.000036 0.000220 -0.000001 -0.000002 11 P -0.026907 -0.031146 -0.027325 0.265880 -0.027910 -0.031158 12 C 0.343125 0.329251 0.337024 -0.079389 0.003109 0.000344 13 H 0.449554 -0.016441 -0.014110 0.000744 -0.000010 -0.000087 14 H -0.016441 0.494953 -0.017136 0.000771 0.000008 0.001829 15 H -0.014110 -0.017136 0.478489 0.003142 -0.000025 0.000004 16 C 0.000744 0.000771 0.003142 5.744750 0.343436 0.326431 17 H -0.000010 0.000008 -0.000025 0.343436 0.450951 -0.017134 18 H -0.000087 0.001829 0.000004 0.326431 -0.017134 0.505442 19 H 0.000374 -0.000126 -0.000012 0.343435 -0.012464 -0.017132 20 C 0.003061 0.000292 0.000539 -0.079398 0.000869 0.000341 21 H -0.000002 0.001796 -0.000107 0.000772 -0.000127 0.001831 22 H -0.000023 -0.000002 -0.000006 0.000744 0.000374 -0.000087 23 H -0.000006 -0.000108 0.000363 0.003142 -0.000012 0.000004 24 C 0.000025 -0.000017 0.001554 -0.000026 0.000000 0.000000 25 H -0.000019 0.000006 0.003425 0.000003 0.000000 0.000000 26 H 0.000002 -0.000001 -0.000102 0.000003 0.000000 0.000000 27 H 0.000000 0.000000 0.000014 0.000000 0.000000 0.000000 28 C -0.000003 0.000000 0.000002 -0.000001 0.000000 0.000000 29 H -0.000001 0.000000 -0.000001 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 0.000002 -0.000001 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 0.001542 -0.030089 0.004134 0.001156 0.001517 -0.026822 2 C 0.000000 0.000181 -0.000001 0.000000 0.000001 0.000608 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 4 C 0.000175 0.000383 -0.000006 0.000018 -0.000012 0.000140 5 O -0.000246 0.000003 0.000000 -0.000001 0.000000 0.000000 6 C -0.000021 -0.002407 0.000131 0.001344 -0.000249 -0.000908 7 O 0.000000 0.000164 -0.000001 0.000397 -0.000038 0.000060 8 C 0.000031 0.000187 -0.000001 -0.000010 0.000003 -0.000894 9 O -0.000005 -0.000001 0.000000 0.000000 0.000000 0.000059 10 P -0.000001 -0.001502 0.000032 -0.000022 -0.000043 0.236068 11 P -0.027910 0.249060 -0.031146 -0.026905 -0.027335 -0.003555 12 C 0.000867 -0.079323 0.000290 0.003061 0.000543 -0.000681 13 H 0.000374 0.003061 -0.000002 -0.000023 -0.000006 0.000025 14 H -0.000126 0.000292 0.001796 -0.000002 -0.000108 -0.000017 15 H -0.000012 0.000539 -0.000107 -0.000006 0.000363 0.001554 16 C 0.343435 -0.079398 0.000772 0.000744 0.003142 -0.000026 17 H -0.012464 0.000869 -0.000127 0.000374 -0.000012 0.000000 18 H -0.017132 0.000341 0.001831 -0.000087 0.000004 0.000000 19 H 0.450951 0.003109 0.000008 -0.000010 -0.000025 0.000000 20 C 0.003109 5.771946 0.329224 0.343126 0.337035 -0.000635 21 H 0.000008 0.329224 0.494994 -0.016438 -0.017135 -0.000018 22 H -0.000010 0.343126 -0.016438 0.449565 -0.014106 0.000023 23 H -0.000025 0.337035 -0.017135 -0.014106 0.478319 0.001601 24 C 0.000000 -0.000635 -0.000018 0.000023 0.001601 5.793141 25 H 0.000000 -0.000197 -0.000001 0.000002 -0.000104 0.338785 26 H 0.000000 -0.000233 0.000006 -0.000019 0.003395 0.338826 27 H 0.000000 0.000038 0.000000 0.000000 0.000014 0.329696 28 C 0.000000 -0.000012 0.000000 0.000000 0.000002 -0.082166 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000843 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000459 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.003045 32 C 0.000000 -0.000048 0.000000 -0.000003 0.000002 -0.082186 33 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000467 34 H 0.000000 -0.000010 0.000000 -0.000001 -0.000001 0.000840 35 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.003044 25 26 27 28 29 30 1 Mo 0.001075 0.001087 0.003934 -0.037703 0.001321 0.004531 2 C 0.000000 0.000000 -0.000005 -0.001347 -0.000080 0.000026 3 O 0.000000 0.000000 0.000000 0.000162 0.000002 -0.000002 4 C 0.000000 0.000000 -0.000001 0.000225 0.000001 -0.000001 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000014 0.000034 0.000013 0.000247 -0.000009 -0.000003 7 O 0.000000 -0.000003 0.000000 -0.000002 0.000000 0.000000 8 C 0.000033 -0.000014 0.000013 -0.001947 0.001283 0.000139 9 O -0.000003 0.000000 0.000000 0.000560 0.000193 0.000000 10 P -0.026221 -0.026228 -0.030253 0.260940 -0.026709 -0.031544 11 P 0.000206 0.000199 0.000063 0.000166 0.000005 -0.000002 12 C -0.000221 -0.000186 0.000037 -0.000048 -0.000009 0.000001 13 H -0.000019 0.000002 0.000000 -0.000003 -0.000001 0.000000 14 H 0.000006 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H 0.003425 -0.000102 0.000014 0.000002 -0.000001 0.000000 16 C 0.000003 0.000003 0.000000 -0.000001 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000197 -0.000233 0.000038 -0.000012 0.000000 0.000000 21 H -0.000001 0.000006 0.000000 0.000000 0.000000 0.000000 22 H 0.000002 -0.000019 0.000000 0.000000 0.000000 0.000000 23 H -0.000104 0.003395 0.000014 0.000002 0.000000 0.000000 24 C 0.338785 0.338826 0.329696 -0.082166 0.000843 0.000459 25 H 0.476083 -0.015718 -0.016245 0.000962 0.000415 -0.000139 26 H -0.015718 0.475931 -0.016242 0.003251 -0.000014 0.000001 27 H -0.016245 -0.016242 0.485977 0.000328 -0.000119 0.001935 28 C 0.000962 0.003251 0.000328 5.755995 0.340750 0.328586 29 H 0.000415 -0.000014 -0.000119 0.340750 0.459251 -0.017543 30 H -0.000139 0.000001 0.001935 0.328586 -0.017543 0.501408 31 H -0.000004 -0.000024 0.000004 0.344146 -0.012627 -0.016265 32 C 0.003252 0.000962 0.000331 -0.076388 0.002980 0.000268 33 H 0.000001 -0.000140 0.001933 0.000266 0.000005 0.001834 34 H -0.000014 0.000415 -0.000119 0.002979 -0.000024 0.000005 35 H -0.000024 -0.000004 0.000004 0.000900 -0.000009 -0.000111 31 32 33 34 35 1 Mo 0.001280 -0.037838 0.004539 0.001334 0.001267 2 C 0.001525 -0.001342 0.000027 -0.000083 0.001550 3 O 0.000234 0.000154 -0.000002 0.000002 0.000245 4 C 0.000000 0.000225 -0.000001 0.000001 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000003 -0.001937 0.000138 0.001287 -0.000488 7 O 0.000000 0.000545 0.000000 0.000197 -0.000054 8 C -0.000492 0.000247 -0.000003 -0.000009 0.000003 9 O -0.000056 -0.000002 0.000000 0.000000 0.000000 10 P -0.028170 0.261015 -0.031551 -0.026712 -0.028174 11 P -0.000005 0.000168 -0.000002 0.000005 -0.000005 12 C 0.000001 -0.000012 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 H 0.000000 0.000002 0.000000 0.000000 0.000000 16 C 0.000000 -0.000001 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000048 0.000001 -0.000010 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000003 0.000000 -0.000001 0.000000 23 H 0.000000 0.000002 0.000000 -0.000001 0.000000 24 C 0.003045 -0.082186 0.000467 0.000840 0.003044 25 H -0.000004 0.003252 0.000001 -0.000014 -0.000024 26 H -0.000024 0.000962 -0.000140 0.000415 -0.000004 27 H 0.000004 0.000331 0.001933 -0.000119 0.000004 28 C 0.344146 -0.076388 0.000266 0.002979 0.000900 29 H -0.012627 0.002980 0.000005 -0.000024 -0.000009 30 H -0.016265 0.000268 0.001834 0.000005 -0.000111 31 H 0.443218 0.000900 -0.000111 -0.000009 0.000315 32 C 0.000900 5.756086 0.328557 0.340749 0.344152 33 H -0.000111 0.328557 0.501459 -0.017535 -0.016268 34 H -0.000009 0.340749 -0.017535 0.459158 -0.012620 35 H 0.000315 0.344152 -0.016268 -0.012620 0.443134 Mulliken atomic charges: 1 1 Mo 0.165245 2 C -0.033886 3 O -0.181451 4 C -0.033361 5 O -0.178252 6 C -0.005923 7 O -0.172115 8 C -0.005961 9 O -0.172096 10 P 0.650264 11 P 0.660467 12 C -0.845624 13 H 0.257842 14 H 0.231786 15 H 0.233077 16 C -0.841508 17 H 0.257460 18 H 0.225061 19 H 0.257461 20 C -0.845706 21 H 0.231766 22 H 0.257824 23 H 0.233231 24 C -0.851367 25 H 0.234681 26 H 0.234820 27 H 0.238653 28 C -0.840849 29 H 0.250096 30 H 0.226418 31 H 0.263090 32 C -0.840837 33 H 0.226387 34 H 0.250164 35 H 0.263144 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.165245 2 C -0.033886 3 O -0.181451 4 C -0.033361 5 O -0.178252 6 C -0.005923 7 O -0.172115 8 C -0.005961 9 O -0.172096 10 P 0.650264 11 P 0.660467 12 C -0.122920 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.101526 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.122886 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.143212 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.101245 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.101142 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4977.4773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1640 Y= 8.8746 Z= 0.0011 Tot= 8.8762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.7985 YY= -139.7536 ZZ= -144.5867 XY= -0.3217 XZ= -0.0025 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9144 YY= -5.0406 ZZ= -9.8738 XY= -0.3217 XZ= -0.0025 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5425 YYY= 34.9995 ZZZ= -0.0101 XYY= -1.9654 XXY= 45.5892 XXZ= 0.0076 XZZ= 0.4632 YZZ= 2.4924 YYZ= 0.0102 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3046.4527 YYYY= -2458.1600 ZZZZ= -1791.4275 XXXY= -5.7023 XXXZ= -0.0245 YYYX= 5.4087 YYYZ= 0.0184 ZZZX= -0.0224 ZZZY= 0.0156 XXYY= -965.6758 XXZZ= -764.3005 YYZZ= -635.1860 XXYZ= -0.0241 YYXZ= 0.0189 ZZXY= -2.1457 N-N= 1.241245384812D+03 E-N=-4.261067862453D+03 KE= 7.159211138548D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2DZ\C10H18Mo1O4P2\SCAN-USER-1\03-F eb-2009\0\\# opt b3lyp/lanl2dz int=ultrafine scf=conver=9\\Title Card Required\\0,1\Mo,-0.1856203662,0.1385512673,-0.0008475431\C,-2.1660540 973,0.1860181273,-0.0019552721\O,-3.3581752161,0.2105056416,-0.0026459 595\C,-0.2689775027,-1.842673581,-0.0012941761\O,-0.3422808713,-3.0316 78481,-0.0015817397\C,-0.1414373454,0.1513911987,-2.0328164568\O,-0.10 35071964,0.1550734048,-3.2201460327\C,-0.1438044204,0.150400231,2.0311 741827\O,-0.1072986551,0.1534689886,3.2185480537\P,-0.298108309,2.7841 773157,-0.000584031\P,2.4629159052,0.0041579294,0.0008179723\C,3.39920 3934,0.751982543,1.4661683935\H,3.0246382973,0.3144827807,2.3970020675 \H,4.4743819518,0.5544035307,1.3807067292\H,3.2355584742,1.8337205246, 1.4996343613\C,3.1457100023,-1.7581856453,0.0014657233\H,2.7853957834, -2.2886954264,-0.8852090514\H,4.2422592361,-1.7504091146,0.0023097746\ H,2.7840295915,-2.2885716644,0.8876581162\C,3.4014183002,0.7517615203, -1.4632223265\H,4.4763977283,0.5537262138,-1.3763322098\H,3.0279259231 ,0.3144965335,-2.3945985099\H,3.2382711234,1.8335642206,-1.496770297\C ,1.2406618888,3.8913858227,-0.0047363791\H,1.8457090294,3.6891315562,0 .8850581724\H,1.8407640703,3.688990209,-0.8978421454\H,0.9500724572,4. 948718541,-0.004019446\C,-1.2522404896,3.5048928221,1.4636100452\H,-0. 7338942772,3.2630069351,2.3968889725\H,-1.3467625771,4.5934242025,1.37 08672387\H,-2.249690938,3.0557603562,1.4965608906\C,-1.2591211987,3.50 40098926,-1.4607079485\H,-1.3530511667,4.5926201848,-1.3682759169\H,-0 .7451901962,3.2614034451,-2.3962400025\H,-2.2567699346,3.0549840953,-1 .4886445308\\Version=EM64L-G03RevE.01\State=1-A\HF=-773.3602397\RMSD=8 .026e-10\RMSF=4.046e-06\Thermal=0.\Dipole=2.500022,2.438237,0.0020227\ PG=C01 [X(C10H18Mo1O4P2)]\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 3 hours 22 minutes 36.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 3 14:34:01 2009.