Entering Link 1 = C:\G98W\l1.exe PID= 276. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ******************************************** Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998 03-Jul-2001 ******************************************** %chk=RuH2O ------------------------------------------------- #P B3LYP/LANL2DZ Test Opt SCF=(MaxCycle=100) Freq ------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3; 4/11=1/1; 5/5=2,7=100,38=4,42=-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(1); 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3; 4/5=5,11=1,16=2/1; 5/5=2,7=100,38=4,42=-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; Leave Link 1 at Tue Jul 03 18:04:55 2001, MaxMem= 0 cpu: 2.0 (Enter C:\G98W\l101.exe) ---------------- Ru(NH3)5(H2O) 2+ ---------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 H 2.4266 -0.37534 0.19957 O 2.98706 0.23581 -0.44454 H 2.41481 0.85351 -1.07181 Ru 5.11126 0.26042 -0.47958 N 5.1364 2.46835 -0.47099 N 7.3249 0.30187 -0.51704 N 5.13387 0.21649 -2.68761 N 5.21009 -1.9464 -0.50043 N 5.21464 0.30589 1.7272 H 5.81266 2.83498 0.20988 H 7.69789 0.56038 -1.43892 H 5.38447 1.11937 -3.10906 H 4.30887 -2.36686 -0.75403 H 5.50306 -0.59149 2.13533 H 4.22329 2.86278 -0.21747 H 7.74046 -0.60596 -0.27455 H 4.22372 -0.05651 -3.07582 H 5.49405 -2.35203 0.39967 H 4.31468 0.56106 2.14943 H 5.89284 -2.27939 -1.19262 H 5.89778 0.99923 2.05622 H 7.71559 0.9804 0.14825 H 5.40123 2.87015 -1.37856 H 5.81828 -0.46422 -3.04013 Leave Link 101 at Tue Jul 03 18:04:56 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(2,3) 1.05 estimate D2E/DX2 ! ! R3 R(2,4) 2.1246 estimate D2E/DX2 ! ! R4 R(4,5) 2.2081 estimate D2E/DX2 ! ! R5 R(4,6) 2.2143 estimate D2E/DX2 ! ! R6 R(4,7) 2.2086 estimate D2E/DX2 ! ! R7 R(4,8) 2.2091 estimate D2E/DX2 ! ! R8 R(4,9) 2.2097 estimate D2E/DX2 ! ! R9 R(5,10) 1.0273 estimate D2E/DX2 ! ! R10 R(5,15) 1.0265 estimate D2E/DX2 ! ! R11 R(5,23) 1.0273 estimate D2E/DX2 ! ! R12 R(6,11) 1.0275 estimate D2E/DX2 ! ! R13 R(6,16) 1.0274 estimate D2E/DX2 ! ! R14 R(6,22) 1.0274 estimate D2E/DX2 ! ! R15 R(7,12) 1.0274 estimate D2E/DX2 ! ! R16 R(7,17) 1.0265 estimate D2E/DX2 ! ! R17 R(7,24) 1.0276 estimate D2E/DX2 ! ! R18 R(8,13) 1.0263 estimate D2E/DX2 ! ! R19 R(8,18) 1.0273 estimate D2E/DX2 ! ! R20 R(8,20) 1.0277 estimate D2E/DX2 ! ! R21 R(9,14) 1.0272 estimate D2E/DX2 ! ! R22 R(9,19) 1.0263 estimate D2E/DX2 ! ! R23 R(9,21) 1.0275 estimate D2E/DX2 ! ! A1 A(1,2,3) 114.7068 estimate D2E/DX2 ! ! A2 A(1,2,4) 123.4029 estimate D2E/DX2 ! ! A3 A(3,2,4) 121.8856 estimate D2E/DX2 ! ! A4 A(2,4,5) 91.3123 estimate D2E/DX2 ! ! A5 A(2,4,7) 91.5181 estimate D2E/DX2 ! ! A6 A(2,4,8) 91.909 estimate D2E/DX2 ! ! A7 A(2,4,9) 91.7503 estimate D2E/DX2 ! ! A8 A(5,4,6) 88.279 estimate D2E/DX2 ! ! A9 A(5,4,7) 91.3559 estimate D2E/DX2 ! ! A10 A(5,4,9) 88.5678 estimate D2E/DX2 ! ! A11 A(6,4,7) 88.4658 estimate D2E/DX2 ! ! A12 A(6,4,8) 88.4996 estimate D2E/DX2 ! ! A13 A(6,4,9) 88.2659 estimate D2E/DX2 ! ! A14 A(7,4,8) 88.2944 estimate D2E/DX2 ! ! A15 A(8,4,9) 91.5981 estimate D2E/DX2 ! ! A16 A(4,5,10) 111.5269 estimate D2E/DX2 ! ! A17 A(4,5,15) 112.0285 estimate D2E/DX2 ! ! A18 A(4,5,23) 112.9923 estimate D2E/DX2 ! ! A19 A(10,5,15) 106.5447 estimate D2E/DX2 ! ! A20 A(10,5,23) 106.0369 estimate D2E/DX2 ! ! A21 A(15,5,23) 107.2921 estimate D2E/DX2 ! ! A22 A(4,6,11) 112.5053 estimate D2E/DX2 ! ! A23 A(4,6,16) 112.5691 estimate D2E/DX2 ! ! A24 A(4,6,22) 112.4291 estimate D2E/DX2 ! ! A25 A(11,6,16) 106.6918 estimate D2E/DX2 ! ! A26 A(11,6,22) 106.0671 estimate D2E/DX2 ! ! A27 A(16,6,22) 106.0752 estimate D2E/DX2 ! ! A28 A(4,7,12) 113.273 estimate D2E/DX2 ! ! A29 A(4,7,17) 111.9825 estimate D2E/DX2 ! ! A30 A(4,7,24) 111.2811 estimate D2E/DX2 ! ! A31 A(12,7,17) 107.1489 estimate D2E/DX2 ! ! A32 A(12,7,24) 106.1971 estimate D2E/DX2 ! ! A33 A(17,7,24) 106.5364 estimate D2E/DX2 ! ! A34 A(4,8,13) 111.8577 estimate D2E/DX2 ! ! A35 A(4,8,18) 113.4865 estimate D2E/DX2 ! ! A36 A(4,8,20) 111.0852 estimate D2E/DX2 ! ! A37 A(13,8,18) 107.3054 estimate D2E/DX2 ! ! A38 A(13,8,20) 106.5114 estimate D2E/DX2 ! ! A39 A(18,8,20) 106.1746 estimate D2E/DX2 ! ! A40 A(4,9,14) 113.0778 estimate D2E/DX2 ! ! A41 A(4,9,19) 112.0217 estimate D2E/DX2 ! ! A42 A(4,9,21) 111.3955 estimate D2E/DX2 ! ! A43 A(14,9,19) 107.456 estimate D2E/DX2 ! ! A44 A(14,9,21) 105.9989 estimate D2E/DX2 ! ! A45 A(19,9,21) 106.4698 estimate D2E/DX2 ! ! A46 L(2,4,6,5,-2) 180.0261 estimate D2E/DX2 ! ! A47 L(5,4,8,2,-2) 179.735 estimate D2E/DX2 ! ! A48 L(7,4,9,2,-2) 180.0017 estimate D2E/DX2 ! ! D1 D(1,2,4,5) -133.3665 estimate D2E/DX2 ! ! D2 D(1,2,4,7) 135.242 estimate D2E/DX2 ! ! D3 D(1,2,4,8) 46.8985 estimate D2E/DX2 ! ! D4 D(1,2,4,9) -44.7596 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 45.7998 estimate D2E/DX2 ! ! D6 D(3,2,4,7) -45.5917 estimate D2E/DX2 ! ! D7 D(3,2,4,8) -133.9352 estimate D2E/DX2 ! ! D8 D(3,2,4,9) 134.4066 estimate D2E/DX2 ! ! D9 D(1,2,6,11) 151.9171 estimate D2E/DX2 ! ! D10 D(1,2,6,16) 31.2316 estimate D2E/DX2 ! ! D11 D(1,2,6,22) -88.546 estimate D2E/DX2 ! ! D12 D(3,2,6,11) -29.0979 estimate D2E/DX2 ! ! D13 D(3,2,6,16) -149.7834 estimate D2E/DX2 ! ! D14 D(3,2,6,22) 90.4389 estimate D2E/DX2 ! ! D15 D(2,4,5,10) 133.7373 estimate D2E/DX2 ! ! D16 D(2,4,5,15) 14.4085 estimate D2E/DX2 ! ! D17 D(2,4,5,23) -106.924 estimate D2E/DX2 ! ! D18 D(6,4,5,10) -46.2888 estimate D2E/DX2 ! ! D19 D(6,4,5,15) -165.6176 estimate D2E/DX2 ! ! D20 D(6,4,5,23) 73.0499 estimate D2E/DX2 ! ! D21 D(7,4,5,10) -134.7126 estimate D2E/DX2 ! ! D22 D(7,4,5,15) 105.9585 estimate D2E/DX2 ! ! D23 D(7,4,5,23) -15.3739 estimate D2E/DX2 ! ! D24 D(9,4,5,10) 42.0189 estimate D2E/DX2 ! ! D25 D(9,4,5,15) -77.31 estimate D2E/DX2 ! ! D26 D(9,4,5,23) 161.3576 estimate D2E/DX2 ! ! D27 D(10,5,8,13) 150.6043 estimate D2E/DX2 ! ! D28 D(10,5,8,18) 28.0943 estimate D2E/DX2 ! ! D29 D(10,5,8,20) -90.3758 estimate D2E/DX2 ! ! D30 D(15,5,8,13) 30.9101 estimate D2E/DX2 ! ! D31 D(15,5,8,18) -91.6 estimate D2E/DX2 ! ! D32 D(15,5,8,20) 149.93 estimate D2E/DX2 ! ! D33 D(23,5,8,13) -91.1647 estimate D2E/DX2 ! ! D34 D(23,5,8,18) 146.3252 estimate D2E/DX2 ! ! D35 D(23,5,8,20) 27.8552 estimate D2E/DX2 ! ! D36 D(5,4,6,11) -74.89 estimate D2E/DX2 ! ! D37 D(5,4,6,16) 164.5202 estimate D2E/DX2 ! ! D38 D(5,4,6,22) 44.7871 estimate D2E/DX2 ! ! D39 D(7,4,6,11) 16.5131 estimate D2E/DX2 ! ! D40 D(7,4,6,16) -104.0767 estimate D2E/DX2 ! ! D41 D(7,4,6,22) 136.1902 estimate D2E/DX2 ! ! D42 D(8,4,6,11) 104.8466 estimate D2E/DX2 ! ! D43 D(8,4,6,16) -15.7433 estimate D2E/DX2 ! ! D44 D(8,4,6,22) -135.4764 estimate D2E/DX2 ! ! D45 D(9,4,6,11) -163.5086 estimate D2E/DX2 ! ! D46 D(9,4,6,16) 75.9016 estimate D2E/DX2 ! ! D47 D(9,4,6,22) -43.8315 estimate D2E/DX2 ! ! D48 D(2,4,7,12) 105.8194 estimate D2E/DX2 ! ! D49 D(2,4,7,17) -15.4968 estimate D2E/DX2 ! ! D50 D(2,4,7,24) -134.6163 estimate D2E/DX2 ! ! D51 D(5,4,7,12) 14.4703 estimate D2E/DX2 ! ! D52 D(5,4,7,17) -106.8459 estimate D2E/DX2 ! ! D53 D(5,4,7,24) 134.0347 estimate D2E/DX2 ! ! D54 D(6,4,7,12) -73.7712 estimate D2E/DX2 ! ! D55 D(6,4,7,17) 164.9126 estimate D2E/DX2 ! ! D56 D(6,4,7,24) 45.7932 estimate D2E/DX2 ! ! D57 D(8,4,7,12) -162.3153 estimate D2E/DX2 ! ! D58 D(8,4,7,17) 76.3685 estimate D2E/DX2 ! ! D59 D(8,4,7,24) -42.751 estimate D2E/DX2 ! ! D60 D(12,7,9,14) -146.9403 estimate D2E/DX2 ! ! D61 D(12,7,9,19) 90.6061 estimate D2E/DX2 ! ! D62 D(12,7,9,21) -28.7843 estimate D2E/DX2 ! ! D63 D(17,7,9,14) 90.8916 estimate D2E/DX2 ! ! D64 D(17,7,9,19) -31.562 estimate D2E/DX2 ! ! D65 D(17,7,9,21) -150.9524 estimate D2E/DX2 ! ! D66 D(24,7,9,14) -28.4822 estimate D2E/DX2 ! ! D67 D(24,7,9,19) -150.9358 estimate D2E/DX2 ! ! D68 D(24,7,9,21) 89.6738 estimate D2E/DX2 ! ! D69 D(2,4,8,13) 16.144 estimate D2E/DX2 ! ! D70 D(2,4,8,18) -105.4413 estimate D2E/DX2 ! ! D71 D(2,4,8,20) 135.0164 estimate D2E/DX2 ! ! D72 D(6,4,8,13) -163.828 estimate D2E/DX2 ! ! D73 D(6,4,8,18) 74.5867 estimate D2E/DX2 ! ! D74 D(6,4,8,20) -44.9556 estimate D2E/DX2 ! ! D75 D(7,4,8,13) -75.3188 estimate D2E/DX2 ! ! D76 D(7,4,8,18) 163.096 estimate D2E/DX2 ! ! D77 D(7,4,8,20) 43.5537 estimate D2E/DX2 ! ! D78 D(9,4,8,13) 107.9492 estimate D2E/DX2 ! ! D79 D(9,4,8,18) -13.636 estimate D2E/DX2 ! ! D80 D(9,4,8,20) -133.1783 estimate D2E/DX2 ! ! D81 D(2,4,9,14) 105.9113 estimate D2E/DX2 ! ! D82 D(2,4,9,19) -15.6938 estimate D2E/DX2 ! ! D83 D(2,4,9,21) -134.8328 estimate D2E/DX2 ! ! D84 D(5,4,9,14) -162.8192 estimate D2E/DX2 ! ! D85 D(5,4,9,19) 75.5757 estimate D2E/DX2 ! ! D86 D(5,4,9,21) -43.5633 estimate D2E/DX2 ! ! D87 D(6,4,9,14) -74.4981 estimate D2E/DX2 ! ! D88 D(6,4,9,19) 163.8967 estimate D2E/DX2 ! ! D89 D(6,4,9,21) 44.7577 estimate D2E/DX2 ! ! D90 D(8,4,9,14) 13.9518 estimate D2E/DX2 ! ! D91 D(8,4,9,19) -107.6534 estimate D2E/DX2 ! ! D92 D(8,4,9,21) 133.2076 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 03 18:04:58 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.426600 -0.375340 0.199570 2 8 0 2.987060 0.235810 -0.444540 3 1 0 2.414810 0.853510 -1.071810 4 44 0 5.111260 0.260420 -0.479580 5 7 0 5.136400 2.468350 -0.470990 6 7 0 7.324900 0.301870 -0.517040 7 7 0 5.133870 0.216490 -2.687610 8 7 0 5.210090 -1.946400 -0.500430 9 7 0 5.214640 0.305890 1.727200 10 1 0 5.812660 2.834980 0.209880 11 1 0 7.697890 0.560380 -1.438920 12 1 0 5.384470 1.119370 -3.109060 13 1 0 4.308870 -2.366860 -0.754030 14 1 0 5.503060 -0.591490 2.135330 15 1 0 4.223290 2.862780 -0.217470 16 1 0 7.740460 -0.605960 -0.274550 17 1 0 4.223720 -0.056510 -3.075820 18 1 0 5.494050 -2.352030 0.399670 19 1 0 4.314680 0.561060 2.149430 20 1 0 5.892840 -2.279390 -1.192620 21 1 0 5.897780 0.999230 2.056220 22 1 0 7.715590 0.980400 0.148250 23 1 0 5.401230 2.870150 -1.378560 24 1 0 5.818280 -0.464220 -3.040130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.049999 0.000000 3 H 1.768225 1.049996 0.000000 4 Ru 2.841273 2.124632 2.823709 0.000000 5 N 3.984876 3.099128 3.221140 2.208090 0.000000 6 N 4.996547 4.338949 4.972028 2.214345 3.079820 7 N 4.001922 3.104920 3.226436 2.208583 3.159792 8 N 3.272009 3.115610 3.997444 2.209130 4.415463 9 N 3.251291 3.111829 3.996673 2.209668 3.084541 10 H 4.666011 3.894607 4.136948 2.756025 1.027292 11 H 5.598814 4.825563 5.303926 2.775061 3.337434 12 H 4.682968 3.691601 3.611087 2.779677 2.973331 13 H 2.901456 2.935448 3.749564 2.760752 4.913672 14 H 3.641221 3.697352 4.680925 2.777951 4.036083 15 H 3.726585 2.912181 2.835077 2.762150 1.026459 16 H 5.339952 4.830350 5.579267 2.775850 4.033745 17 H 3.749596 2.922056 2.848920 2.761998 3.740727 18 H 3.654667 3.700622 4.682143 2.782895 4.911418 19 H 2.871175 2.932071 3.751189 2.763443 3.343588 20 H 4.192663 3.915279 4.682558 2.751350 4.861480 21 H 4.169614 3.912659 4.683683 2.755855 3.020729 22 H 5.460227 4.823361 5.440856 2.774000 3.041328 23 H 4.676764 3.693285 3.616578 2.775417 1.027259 24 H 4.691167 3.904220 4.146602 2.753434 3.957955 6 7 8 9 10 6 N 0.000000 7 N 3.085332 0.000000 8 N 3.086651 3.076956 0.000000 9 N 3.080556 4.416454 3.167833 0.000000 10 H 3.038409 3.963924 4.871265 3.009349 0.000000 11 H 1.027527 2.872575 3.654293 4.031825 3.383259 12 H 3.339482 1.027430 4.029182 4.907138 3.760589 13 H 4.034194 3.330624 1.026303 3.757727 5.499968 14 H 3.339500 4.904068 2.978060 1.027155 3.942576 15 H 4.033359 3.732774 4.917525 3.361875 1.646055 16 H 1.027447 3.646038 2.872381 3.349364 3.973808 17 H 4.036472 1.026455 3.343238 4.917546 4.656315 18 H 3.351948 4.032161 1.027302 2.984115 5.200251 19 H 4.029723 4.918003 3.756444 1.026313 3.343129 20 H 3.028219 3.006734 1.027695 3.958406 5.303793 21 H 3.024012 4.868281 3.960570 1.027451 2.605033 22 H 1.027449 3.910363 3.906978 3.033611 2.657895 23 H 3.322467 2.971028 4.899674 4.031872 1.641235 24 H 3.036903 1.027645 3.002803 4.866712 4.631125 11 12 13 14 15 11 H 0.000000 12 H 2.907533 0.000000 13 H 4.530261 4.342451 0.000000 14 H 4.349637 5.517675 3.595334 0.000000 15 H 4.343481 3.570590 5.257790 4.370979 0.000000 16 H 1.648611 4.069631 3.886706 3.288418 4.940233 17 H 3.889711 1.652616 3.276534 5.392495 4.085636 18 H 4.088943 4.936984 1.654054 2.472266 5.402771 19 H 4.931771 5.395172 4.123449 1.655541 3.302799 20 H 3.373894 3.934813 1.645896 3.751824 5.493653 21 H 3.955880 5.192113 4.663979 1.640869 3.383253 22 H 1.641901 4.007930 4.860453 3.363720 3.984127 23 H 3.257810 2.461736 5.386053 4.933634 1.654003 24 H 2.673315 1.643381 3.335358 5.186612 4.645464 16 17 18 19 20 16 H 0.000000 17 H 4.529511 0.000000 18 H 2.923985 4.354559 0.000000 19 H 4.355868 5.262405 3.597036 0.000000 20 H 2.656486 3.357618 1.643076 4.661335 0.000000 21 H 3.377069 5.500445 3.760066 1.645262 4.615662 22 H 1.641925 4.864459 4.012922 3.968218 3.968196 23 H 4.332918 3.582256 5.517416 4.354216 5.176294 24 H 3.370949 1.646245 3.937153 5.499413 2.591080 21 22 23 24 21 H 0.000000 22 H 2.635363 0.000000 23 H 3.942666 3.355379 0.000000 24 H 5.302904 3.981517 3.748702 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.021155 -0.362967 -2.852105 2 8 0 -0.001951 -0.912171 -1.957488 3 1 0 -0.013249 -1.954620 -2.082641 4 44 0 -0.000524 -0.012879 -0.032565 5 7 0 1.563113 -1.403730 0.671873 6 7 0 0.011442 0.913608 1.978604 7 7 0 -1.596492 -1.369773 0.667120 8 7 0 -1.571548 1.424211 -0.621558 9 7 0 1.596173 1.397826 -0.618314 10 1 0 2.307172 -0.908962 1.178736 11 1 0 -0.458083 0.331003 2.682826 12 1 0 -1.257291 -2.100969 1.304229 13 1 0 -2.051667 1.134429 -1.481098 14 1 0 1.253670 2.354896 -0.765812 15 1 0 2.017209 -1.897819 -0.104845 16 1 0 -0.455307 1.828789 1.993953 17 1 0 -2.068046 -1.842524 -0.112465 18 1 0 -1.218483 2.376655 -0.774999 19 1 0 2.071675 1.104883 -1.479360 20 1 0 -2.294204 1.500392 0.105162 21 1 0 2.321322 1.465106 0.106452 22 1 0 0.963270 1.073741 2.330787 23 1 0 1.204352 -2.116347 1.318966 24 1 0 -2.323657 -0.856639 1.180909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4045399 1.3875349 1.3735003 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Tue Jul 03 18:05:00 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.5401797065 Hartrees. Leave Link 301 at Tue Jul 03 18:05:04 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2620 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Tue Jul 03 18:05:24 2001, MaxMem= 6291456 cpu: 19.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 03 18:05:26 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Projected Huckel Guess. Leave Link 401 at Tue Jul 03 18:05:29 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.954785942006060D+03 DIIS: error= 7.38D-01 at cycle 1. T= 1137. NK=0 NO(<0.9)= 1 NV(>0.1)= 1 36.79e < EF 0.21e >EF Err=1.7D-11 RMSDP=8.21D-02 MaxDP=2.51D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.08D-02 CP: 6.85D-01 E=-0.938187668688850D+03 Delta-E= 16.598273317209 DIIS: error= 4.16D-01 at cycle 2. T= 1107. NK=0 NO(<0.9)= 2 NV(>0.1)= 1 36.63e < EF 0.37e >EF Err=4.7D-12 RMSDP=1.50D-01 MaxDP=3.84D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-01 CP: 1.01D+00 1.24D-01 E=-0.898165518753108D+03 Delta-E= 40.022149935742 DIIS: error= 2.61D-01 at cycle 3. Coeff:-0.598D+00-0.402D+00 T= 1053. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 36.97e < EF 0.03e >EF Err=3.8D-11 RMSDP=1.31D-01 MaxDP=4.39D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.13D-02 CP: 8.91D-01 7.03D-02 3.18D-02 E=-0.948960928336776D+03 Delta-E= -50.795409583668 DIIS: error= 2.94D-01 at cycle 4. Coeff:-0.295D+00-0.174D+00-0.531D+00 T= 982. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.5D-11 RMSDP=4.95D-02 MaxDP=1.29D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.67D-02 CP: 7.20D-01 9.99D-02 4.66D-02 -2.58D-02 E=-0.944470371852738D+03 Delta-E= 4.490556484038 DIIS: error= 3.21D-01 at cycle 5. Coeff:-0.145D+00-0.575D-01-0.469D+00-0.328D+00 T= 962. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=1.5D-12 RMSDP=3.39D-02 MaxDP=1.08D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-02 CP: 8.12D-01 3.60D-02 -6.66D-03 5.77D-02 2.16D-01 E=-0.963940876969067D+03 Delta-E= -19.470505116328 DIIS: error= 1.75D-01 at cycle 6. Coeff:-0.121D+00 0.133D-02-0.179D+00-0.517D-01-0.650D+00 T= 943. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 36.99e < EF 0.01e >EF Err=7.4D-11 RMSDP=1.30D-02 MaxDP=3.06D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-02 CP: 7.83D-01 5.75D-02 -5.73D-03 6.99D-02 2.51D-01 CP: 1.01D+00 E=-0.964681141276751D+03 Delta-E= -0.740264307684 DIIS: error= 7.48D-02 at cycle 7. Coeff:-0.467D-01-0.361D-02-0.110D+00 0.212D-01-0.198D+00-0.663D+00 T= 882. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=3.4D-11 RMSDP=7.80D-03 MaxDP=1.79D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 4.82D-03 CP: 7.90D-01 5.43D-02 -1.25D-02 9.33D-02 2.02D-01 CP: 9.78D-01 5.52D-01 E=-0.965150324049516D+03 Delta-E= -0.469182772765 DIIS: error= 2.72D-02 at cycle 8. Coeff:-0.143D-02 0.374D-02-0.244D-01-0.571D-02 0.999D-01 0.160D+00 Coeff:-0.123D+01 T= 746. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.0D-12 RMSDP=3.76D-03 MaxDP=9.90D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 2.37D-03 CP: 7.94D-01 5.39D-02 -1.37D-02 1.04D-01 1.91D-01 CP: 9.47D-01 3.53D-01 1.25D+00 E=-0.965194955365798D+03 Delta-E= -0.044631316282 DIIS: error= 1.95D-02 at cycle 9. Coeff:-0.290D-02 0.374D-03-0.358D-02-0.537D-02 0.912D-01 0.173D+00 Coeff:-0.695D+00-0.558D+00 T= 591. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.53D-03 MaxDP=3.87D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-03 CP: 7.92D-01 5.56D-02 -1.41D-02 1.08D-01 1.88D-01 CP: 9.40D-01 2.86D-01 1.38D+00 1.12D+00 E=-0.965218644553380D+03 Delta-E= -0.023689187582 DIIS: error= 3.81D-03 at cycle 10. Coeff:-0.631D-03 0.391D-03 0.316D-02-0.257D-02 0.264D-01 0.168D-01 Coeff:-0.102D+00 0.243D-01-0.966D+00 T= 300. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.96D-04 MaxDP=2.07D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 2.62D-04 CP: 7.91D-01 5.65D-02 -1.42D-02 1.09D-01 1.89D-01 CP: 9.35D-01 2.60D-01 1.43D+00 1.26D+00 1.37D+00 E=-0.965220510487971D+03 Delta-E= -0.001865934591 DIIS: error= 2.95D-03 at cycle 11. Coeff:-0.338D-03 0.421D-03 0.151D-02-0.119D-02 0.113D-01-0.158D-02 Coeff:-0.542D-01 0.411D-02-0.320D+00-0.640D+00 RMSDP=2.74D-04 MaxDP=8.20D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 7.91D-01 5.68D-02 -1.42D-02 1.09D-01 1.90D-01 CP: 9.36D-01 2.53D-01 1.42D+00 1.31D+00 1.50D+00 CP: 1.28D+00 E=-0.965221079155260D+03 Delta-E= -0.000568667288 DIIS: error= 7.45D-04 at cycle 12. Coeff: 0.625D-04-0.153D-03 0.211D-03-0.347D-03 0.188D-02 0.629D-02 Coeff:-0.318D-01-0.606D-01 0.305D+00-0.513D-01-0.117D+01 RMSDP=1.95D-04 MaxDP=5.60D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 9.11D-05 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.49D-01 1.41D+00 1.35D+00 1.58D+00 CP: 1.57D+00 1.51D+00 E=-0.965221213910789D+03 Delta-E= -0.000134755529 DIIS: error= 7.17D-04 at cycle 13. Coeff:-0.180D-04-0.104D-04-0.111D-04 0.162D-04-0.830D-03 0.388D-02 Coeff:-0.118D-01-0.241D-01 0.106D+00 0.138D+00-0.136D+00-0.108D+01 RMSDP=9.15D-05 MaxDP=2.87D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.47D-01 1.41D+00 1.36D+00 1.62D+00 CP: 1.70D+00 1.76D+00 1.17D+00 E=-0.965221246880367D+03 Delta-E= -0.000032969578 DIIS: error= 1.11D-04 at cycle 14. Coeff:-0.457D-05-0.158D-05-0.346D-04 0.385D-04-0.526D-03 0.253D-03 Coeff: 0.206D-02 0.159D-02 0.263D-02 0.299D-01 0.606D-01-0.101D+00 Coeff:-0.995D+00 RMSDP=4.09D-05 MaxDP=1.33D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.45D-01 1.41D+00 1.37D+00 1.64D+00 CP: 1.76D+00 1.85D+00 1.26D+00 1.36D+00 E=-0.965221250934180D+03 Delta-E= -0.000004053813 DIIS: error= 8.83D-05 at cycle 15. Coeff: 0.475D-05 0.204D-05-0.603D-05 0.103D-04-0.201D-03-0.439D-03 Coeff: 0.410D-02 0.600D-02-0.207D-01-0.112D-01 0.676D-01 0.109D+00 Coeff:-0.481D+00-0.674D+00 RMSDP=1.78D-05 MaxDP=5.71D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.45D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.77D+00 1.87D+00 1.30D+00 1.57D+00 1.37D+00 E=-0.965221251961433D+03 Delta-E= -0.000001027254 DIIS: error= 2.72D-05 at cycle 16. Coeff: 0.211D-05-0.902D-06 0.137D-05 0.349D-05-0.450D-04-0.181D-03 Coeff: 0.107D-02 0.646D-03-0.447D-02-0.138D-01-0.358D-02 0.303D-01 Coeff: 0.283D+00 0.855D-01-0.138D+01 RMSDP=9.86D-06 MaxDP=2.94D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.44D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.78D+00 1.88D+00 1.31D+00 1.72D+00 1.76D+00 CP: 1.40D+00 E=-0.965221252220749D+03 Delta-E= -0.000000259315 DIIS: error= 8.02D-06 at cycle 17. Coeff: 0.407D-06 0.198D-06 0.158D-05 0.262D-07-0.220D-04 0.198D-06 Coeff: 0.163D-04-0.225D-03-0.162D-03-0.285D-03-0.102D-02 0.165D-02 Coeff: 0.557D-01 0.734D-01 0.707D-01-0.120D+01 RMSDP=3.97D-06 MaxDP=1.16D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 5.19D-07 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.44D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.79D+00 1.88D+00 1.32D+00 1.77D+00 1.91D+00 CP: 1.60D+00 1.36D+00 E=-0.965221252257738D+03 Delta-E= -0.000000036989 DIIS: error= 3.01D-06 at cycle 18. Coeff:-0.443D-07 0.472D-07 0.758D-06 0.144D-06-0.348D-05-0.523D-06 Coeff:-0.171D-04-0.655D-04 0.123D-03 0.102D-02-0.201D-04 0.801D-03 Coeff: 0.317D-02 0.143D-01 0.747D-01 0.167D-01-0.111D+01 RMSDP=1.59D-06 MaxDP=4.46D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.44D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.79D+00 1.88D+00 1.32D+00 1.79D+00 1.97D+00 CP: 1.67D+00 1.53D+00 1.55D+00 E=-0.965221252263189D+03 Delta-E= -0.000000005451 DIIS: error= 1.25D-06 at cycle 19. Coeff:-0.742D-07-0.160D-08 0.266D-06 0.348D-07 0.313D-05-0.250D-05 Coeff:-0.678D-05 0.762D-05 0.826D-04 0.588D-03-0.506D-04 0.738D-03 Coeff:-0.337D-02-0.362D-02 0.137D-01 0.275D+00-0.560D+00-0.723D+00 RMSDP=6.37D-07 MaxDP=1.66D-05 Cycle 20 Pass 1 IDiag 1: Restarting both DIIS and incremental Fock formation. E=-0.965221252264065D+03 Delta-E= -0.000000000876 DIIS: error= 7.31D-07 at cycle 1. RMSDP=2.10D-07 MaxDP=4.23D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 E=-0.965221252264207D+03 Delta-E= -0.000000000142 DIIS: error= 4.90D-07 at cycle 2. Coeff:-0.928D-01-0.907D+00 RMSDP=1.14D-07 MaxDP=2.69D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.51D+00 E=-0.965221252264269D+03 Delta-E= -0.000000000062 DIIS: error= 3.30D-07 at cycle 3. Coeff: 0.540D+00-0.522D+00-0.102D+01 RMSDP=9.54D-08 MaxDP=2.64D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.94D+00 1.44D+00 E=-0.965221252264348D+03 Delta-E= -0.000000000079 DIIS: error= 1.72D-07 at cycle 4. Coeff: 0.236D+00 0.207D-01-0.260D+00-0.997D+00 RMSDP=5.28D-08 MaxDP=1.52D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 2.16D+00 1.79D+00 1.42D+00 E=-0.965221252264663D+03 Delta-E= -0.000000000315 DIIS: error= 8.09D-08 at cycle 5. Coeff: 0.863D-01 0.975D-01-0.320D-01-0.495D+00-0.657D+00 RMSDP=2.37D-08 MaxDP=7.03D-07 Cycle 25 Pass 1 IDiag 1: RMSU= 5.05D-09 CP: 1.00D+00 2.26D+00 1.95D+00 1.71D+00 1.29D+00 E=-0.965221252264764D+03 Delta-E= -0.000000000101 DIIS: error= 3.94D-08 at cycle 6. Coeff:-0.153D-01 0.261D-01 0.339D-01 0.152D+00-0.659D-01-0.113D+01 RMSDP=1.20D-08 MaxDP=3.82D-07 Cycle 26 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 2.30D+00 2.06D+00 1.89D+00 1.56D+00 CP: 1.39D+00 E=-0.965221252264444D+03 Delta-E= 0.000000000320 DIIS: error= 1.67D-08 at cycle 7. Coeff:-0.101D-01-0.141D-01 0.538D-02 0.131D+00 0.115D+00-0.977D-02 Coeff:-0.122D+01 RMSDP=5.80D-09 MaxDP=1.81D-07 SCF Done: E(RB+HF-LYP) = -452.681072558 A.U. after 26 cycles Convg = 0.5802D-08 -V/T = 2.1636 S**2 = 0.0000 KE= 3.890224099775D+02 PE=-2.038351341630D+03 EE= 6.841076793883D+02 Leave Link 502 at Tue Jul 03 20:15:45 2001, MaxMem= 6291456 cpu: 7815.0 (Enter C:\G98W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.47055 -14.64273 -14.63668 -14.63627 -14.63596 Alpha occ. eigenvalues -- -14.63587 -3.11792 -1.99770 -1.99525 -1.99439 Alpha occ. eigenvalues -- -1.29993 -1.18346 -1.17539 -1.17325 -1.17255 Alpha occ. eigenvalues -- -1.17150 -0.83831 -0.79546 -0.79397 -0.79125 Alpha occ. eigenvalues -- -0.78201 -0.77765 -0.77616 -0.77327 -0.76947 Alpha occ. eigenvalues -- -0.76832 -0.76254 -0.72564 -0.66387 -0.64630 Alpha occ. eigenvalues -- -0.63252 -0.62819 -0.60424 -0.60279 -0.46243 Alpha occ. eigenvalues -- -0.45932 -0.45312 Alpha virt. eigenvalues -- -0.28793 -0.26455 -0.25753 -0.25511 -0.25478 Alpha virt. eigenvalues -- -0.25338 -0.18397 -0.16759 -0.16291 -0.15847 Alpha virt. eigenvalues -- -0.14465 -0.13385 -0.12737 -0.10997 -0.10674 Alpha virt. eigenvalues -- -0.09696 -0.09329 -0.08435 -0.07216 -0.06064 Alpha virt. eigenvalues -- -0.05772 -0.05660 -0.00285 0.03110 0.05992 Alpha virt. eigenvalues -- 0.07154 0.11329 0.11826 0.14161 0.16111 Alpha virt. eigenvalues -- 0.19881 0.20939 0.24785 0.25160 0.30513 Alpha virt. eigenvalues -- 0.31794 0.31948 0.35069 0.35725 0.35886 Alpha virt. eigenvalues -- 0.41378 0.44201 0.46346 0.46464 0.50746 Alpha virt. eigenvalues -- 0.51793 0.57477 0.63424 0.65510 0.67518 Alpha virt. eigenvalues -- 0.67990 0.69253 0.70971 0.71565 0.72652 Alpha virt. eigenvalues -- 0.74320 0.74526 0.75257 0.76092 0.76739 Alpha virt. eigenvalues -- 0.77331 0.81552 0.82248 0.82748 0.83013 Alpha virt. eigenvalues -- 0.88680 1.14968 1.24545 1.32522 1.33728 Alpha virt. eigenvalues -- 1.40906 1.50985 3.76443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.318494 0.253762 -0.020029 -0.012317 0.000159 0.000018 2 O 0.253762 8.190113 0.253555 0.062098 -0.004760 -0.000930 3 H -0.020029 0.253555 0.321234 -0.013174 -0.000165 0.000019 4 Ru -0.012317 0.062098 -0.013174 14.937700 0.083201 0.084038 5 N 0.000159 -0.004760 -0.000165 0.083201 6.885338 -0.003562 6 N 0.000018 -0.000930 0.000019 0.084038 -0.003562 6.882296 7 N 0.000159 -0.004459 -0.000162 0.083564 -0.004269 -0.003902 8 N -0.000196 -0.004225 0.000154 0.084001 -0.002341 -0.004009 9 N -0.000198 -0.004345 0.000157 0.083795 -0.002853 -0.003690 10 H 0.000005 -0.000016 -0.000014 -0.014117 0.314467 0.000338 11 H 0.000000 0.000001 -0.000001 -0.010964 -0.000059 0.312950 12 H 0.000000 -0.000051 -0.000073 -0.011777 -0.000014 -0.000051 13 H 0.000541 0.001427 -0.000069 -0.007285 0.000008 0.000300 14 H -0.000063 -0.000058 0.000000 -0.011077 0.000268 -0.000037 15 H -0.000077 0.001621 0.000678 -0.007436 0.311876 0.000252 16 H -0.000001 0.000001 0.000000 -0.010893 0.000211 0.312924 17 H -0.000071 0.001489 0.000637 -0.007395 0.000079 0.000299 18 H -0.000062 -0.000061 0.000000 -0.011431 0.000006 -0.000046 19 H 0.000625 0.001447 -0.000072 -0.007361 -0.000216 0.000256 20 H -0.000014 -0.000003 0.000006 -0.014018 0.000004 0.000020 21 H -0.000014 -0.000009 0.000005 -0.014344 0.000144 0.000353 22 H 0.000000 -0.000001 0.000000 -0.012099 0.000438 0.313829 23 H 0.000000 -0.000050 -0.000068 -0.011445 0.312499 -0.000037 24 H 0.000005 -0.000006 -0.000016 -0.013734 0.000232 0.000017 7 8 9 10 11 12 1 H 0.000159 -0.000196 -0.000198 0.000005 0.000000 0.000000 2 O -0.004459 -0.004225 -0.004345 -0.000016 0.000001 -0.000051 3 H -0.000162 0.000154 0.000157 -0.000014 -0.000001 -0.000073 4 Ru 0.083564 0.084001 0.083795 -0.014117 -0.010964 -0.011777 5 N -0.004269 -0.002341 -0.002853 0.314467 -0.000059 -0.000014 6 N -0.003902 -0.004009 -0.003690 0.000338 0.312950 -0.000051 7 N 6.889395 -0.002648 -0.002330 0.000247 0.000992 0.311858 8 N -0.002648 6.888082 -0.004066 0.000003 0.000155 0.000267 9 N -0.002330 -0.004066 6.883771 0.000193 0.000213 0.000005 10 H 0.000247 0.000003 0.000193 0.391572 0.000037 -0.000094 11 H 0.000992 0.000155 0.000213 0.000037 0.376891 0.000149 12 H 0.311858 0.000267 0.000005 -0.000094 0.000149 0.386421 13 H -0.000214 0.312613 0.000081 0.000001 0.000000 -0.000006 14 H 0.000005 0.000002 0.312719 -0.000047 -0.000007 0.000001 15 H 0.000056 0.000010 -0.000215 -0.025960 -0.000004 -0.000039 16 H 0.000147 0.001010 -0.000071 -0.000037 -0.025805 0.000003 17 H 0.312441 -0.000219 0.000008 0.000001 -0.000054 -0.025444 18 H 0.000273 0.312058 -0.000052 -0.000002 0.000003 0.000002 19 H 0.000009 0.000061 0.312159 0.000038 0.000001 0.000000 20 H 0.000277 0.313614 0.000227 0.000000 -0.000090 -0.000047 21 H 0.000003 0.000242 0.314145 0.001239 -0.000040 -0.000002 22 H 0.000137 0.000128 0.000457 0.001002 -0.026852 -0.000023 23 H 0.000017 0.000005 0.000262 -0.027564 -0.000049 0.002694 24 H 0.313924 0.000302 0.000003 0.000003 0.000929 -0.027517 13 14 15 16 17 18 1 H 0.000541 -0.000063 -0.000077 -0.000001 -0.000071 -0.000062 2 O 0.001427 -0.000058 0.001621 0.000001 0.001489 -0.000061 3 H -0.000069 0.000000 0.000678 0.000000 0.000637 0.000000 4 Ru -0.007285 -0.011077 -0.007436 -0.010893 -0.007395 -0.011431 5 N 0.000008 0.000268 0.311876 0.000211 0.000079 0.000006 6 N 0.000300 -0.000037 0.000252 0.312924 0.000299 -0.000046 7 N -0.000214 0.000005 0.000056 0.000147 0.312441 0.000273 8 N 0.312613 0.000002 0.000010 0.001010 -0.000219 0.312058 9 N 0.000081 0.312719 -0.000215 -0.000071 0.000008 -0.000052 10 H 0.000001 -0.000047 -0.025960 -0.000037 0.000001 -0.000002 11 H 0.000000 -0.000007 -0.000004 -0.025805 -0.000054 0.000003 12 H -0.000006 0.000001 -0.000039 0.000003 -0.025444 0.000002 13 H 0.363046 -0.000040 -0.000001 -0.000054 -0.000039 -0.025168 14 H -0.000040 0.383909 -0.000005 -0.000052 0.000000 0.002610 15 H -0.000001 -0.000005 0.366122 0.000001 -0.000007 0.000000 16 H -0.000054 -0.000052 0.000001 0.376474 -0.000001 0.000127 17 H -0.000039 0.000000 -0.000007 -0.000001 0.364195 -0.000006 18 H -0.025168 0.002610 0.000000 0.000127 -0.000006 0.385131 19 H -0.000006 -0.025332 -0.000032 -0.000004 -0.000001 -0.000039 20 H -0.025580 -0.000093 0.000001 0.001005 0.000041 -0.027539 21 H 0.000001 -0.027573 0.000033 0.000035 0.000001 -0.000093 22 H 0.000001 0.000032 -0.000038 -0.026831 0.000001 -0.000022 23 H 0.000000 0.000002 -0.025599 -0.000008 -0.000039 0.000001 24 H 0.000044 -0.000002 0.000000 -0.000086 -0.025492 -0.000047 19 20 21 22 23 24 1 H 0.000625 -0.000014 -0.000014 0.000000 0.000000 0.000005 2 O 0.001447 -0.000003 -0.000009 -0.000001 -0.000050 -0.000006 3 H -0.000072 0.000006 0.000005 0.000000 -0.000068 -0.000016 4 Ru -0.007361 -0.014018 -0.014344 -0.012099 -0.011445 -0.013734 5 N -0.000216 0.000004 0.000144 0.000438 0.312499 0.000232 6 N 0.000256 0.000020 0.000353 0.313829 -0.000037 0.000017 7 N 0.000009 0.000277 0.000003 0.000137 0.000017 0.313924 8 N 0.000061 0.313614 0.000242 0.000128 0.000005 0.000302 9 N 0.312159 0.000227 0.314145 0.000457 0.000262 0.000003 10 H 0.000038 0.000000 0.001239 0.001002 -0.027564 0.000003 11 H 0.000001 -0.000090 -0.000040 -0.026852 -0.000049 0.000929 12 H 0.000000 -0.000047 -0.000002 -0.000023 0.002694 -0.027517 13 H -0.000006 -0.025580 0.000001 0.000001 0.000000 0.000044 14 H -0.025332 -0.000093 -0.027573 0.000032 0.000002 -0.000002 15 H -0.000032 0.000001 0.000033 -0.000038 -0.025599 0.000000 16 H -0.000004 0.001005 0.000035 -0.026831 -0.000008 -0.000086 17 H -0.000001 0.000041 0.000001 0.000001 -0.000039 -0.025492 18 H -0.000039 -0.027539 -0.000093 -0.000022 0.000001 -0.000047 19 H 0.365501 0.000000 -0.026089 -0.000039 -0.000005 0.000001 20 H 0.000000 0.390641 0.000004 -0.000015 -0.000002 0.001136 21 H -0.026089 0.000004 0.393369 0.001110 -0.000047 0.000000 22 H -0.000039 -0.000015 0.001110 0.384851 0.000037 -0.000015 23 H -0.000005 -0.000002 -0.000047 0.000037 0.385417 -0.000095 24 H 0.000001 0.001136 0.000000 -0.000015 -0.000095 0.388721 Total atomic charges: 1 1 H 0.459273 2 O -0.746539 3 H 0.457398 4 Ru 0.772472 5 N -0.890691 6 N -0.891645 7 N -0.895519 8 N -0.895004 9 N -0.890375 10 H 0.358706 11 H 0.371603 12 H 0.363739 13 H 0.380401 14 H 0.364839 15 H 0.378767 16 H 0.371903 17 H 0.379576 18 H 0.364360 19 H 0.379098 20 H 0.360428 21 H 0.357529 22 H 0.363913 23 H 0.364077 24 H 0.361693 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.170132 3 H 0.000000 4 Ru 0.772472 5 N 0.210858 6 N 0.215774 7 N 0.209489 8 N 0.210184 9 N 0.211090 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 1260.1695 Charge= 2.0000 electrons Dipole moment (Debye): X= 0.0122 Y= 0.1245 Z= 0.3895 Tot= 0.4091 Quadrupole moment (Debye-Ang): XX= -25.9422 YY= -23.6109 ZZ= -22.9666 XY= 0.0423 XZ= -0.0762 YZ= 0.5201 Octapole moment (Debye-Ang**2): XXX= 0.7566 YYY= -5.8397 ZZZ= -16.6258 XYY= -0.8626 XXY= 2.5559 XXZ= 5.1965 XZZ= 0.2171 YZZ= -4.2331 YYZ= -4.9893 XYZ= 0.3496 Hexadecapole moment (Debye-Ang**3): XXXX= -345.3151 YYYY= -315.8032 ZZZZ= -247.0370 XXXY= 1.9671 XXXZ= 2.2653 YYYX= -3.1585 YYYZ= 5.3464 ZZZX= -2.1682 ZZZY= 33.8261 XXYY= -94.8262 XXZZ= -118.3896 YYZZ= -91.1510 XXYZ= -14.0911 YYXZ= -0.8499 ZZXY= 1.6635 N-N= 5.125401797065D+02 E-N=-2.038351342338D+03 KE= 3.890224099775D+02 Leave Link 601 at Tue Jul 03 20:15:47 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2620 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 03 20:16:15 2001, MaxMem= 6291456 cpu: 28.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 03 20:16:16 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Tue Jul 03 20:30:11 2001, MaxMem= 6291456 cpu: 834.0 (Enter C:\G98W\l716.exe) Dipole = 4.81644120D-03 4.89768497D-02 1.53226740D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021613751 0.036416506 -0.038301068 2 8 -0.058122146 0.000364913 0.000564146 3 1 0.021911213 -0.037060538 0.037754308 4 44 0.032843533 0.000547004 -0.000299702 5 7 -0.000447893 0.001752323 0.000100170 6 7 0.000822325 0.000393795 0.000222764 7 7 -0.000449419 -0.000174438 -0.001957928 8 7 -0.000018311 -0.001682672 -0.000558239 9 7 -0.000111431 0.000565177 0.001439176 10 1 -0.000726853 -0.000688485 0.000215567 11 1 -0.001293213 -0.000271643 -0.000159076 12 1 -0.001299791 0.000110308 0.000718891 13 1 -0.001400014 0.000649765 0.000479556 14 1 -0.001705705 -0.000269801 -0.000598257 15 1 -0.001187025 -0.000608529 -0.000093690 16 1 -0.001399214 -0.000412381 -0.000173487 17 1 -0.001248563 0.000078697 0.000708642 18 1 -0.001671576 0.000679134 0.000292687 19 1 -0.001341200 -0.000536754 -0.000533064 20 1 -0.000763916 0.000671501 -0.000154146 21 1 -0.000730265 0.000179341 -0.000590972 22 1 -0.001166474 0.000183207 0.000260594 23 1 -0.001320872 -0.000663295 -0.000076605 24 1 -0.000786939 -0.000223138 0.000739733 ------------------------------------------------------------------- Cartesian Forces: Max 0.058122146 RMS 0.012382961 Leave Link 716 at Tue Jul 03 20:30:12 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056311342 RMS 0.006557198 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.02705 0.02712 0.02740 Eigenvalues --- 0.02745 0.02891 0.02903 0.02911 0.02928 Eigenvalues --- 0.03115 0.03152 0.06060 0.06207 0.06228 Eigenvalues --- 0.09648 0.09777 0.10340 0.10712 0.10823 Eigenvalues --- 0.10826 0.10839 0.10852 0.10864 0.10890 Eigenvalues --- 0.11212 0.13191 0.15977 0.15978 0.15987 Eigenvalues --- 0.15988 0.15991 0.15991 0.15995 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.39877 Eigenvalues --- 0.39877 0.43133 0.43140 0.43159 0.43170 Eigenvalues --- 0.43171 0.43171 0.43173 0.43193 0.43195 Eigenvalues --- 0.43200 0.43216 0.43323 0.43324 0.43346 Eigenvalues --- 0.433481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.02540267D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02614164 RMS(Int)= 0.00063769 Iteration 2 RMS(Cart)= 0.00079650 RMS(Int)= 0.00013188 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.05622 0.00000 -0.13416 -0.13416 1.85005 R2 1.98420 -0.05631 0.00000 -0.13439 -0.13439 1.84982 R3 4.01497 0.01460 0.00000 0.09594 0.09593 4.11091 R4 4.17268 -0.00025 0.00000 -0.00195 -0.00195 4.17073 R5 4.18451 -0.00304 0.00000 -0.02387 -0.02387 4.16064 R6 4.17362 -0.00025 0.00000 -0.00192 -0.00192 4.17170 R7 4.17465 -0.00049 0.00000 -0.00380 -0.00380 4.17086 R8 4.17567 -0.00046 0.00000 -0.00360 -0.00360 4.17206 R9 1.94130 -0.00059 0.00000 -0.00130 -0.00130 1.94001 R10 1.93973 0.00081 0.00000 0.00178 0.00178 1.94151 R11 1.94124 -0.00054 0.00000 -0.00119 -0.00119 1.94005 R12 1.94174 -0.00038 0.00000 -0.00085 -0.00085 1.94090 R13 1.94159 -0.00025 0.00000 -0.00056 -0.00056 1.94103 R14 1.94160 -0.00016 0.00000 -0.00034 -0.00034 1.94125 R15 1.94156 -0.00052 0.00000 -0.00114 -0.00114 1.94042 R16 1.93972 0.00083 0.00000 0.00183 0.00183 1.94154 R17 1.94197 -0.00064 0.00000 -0.00141 -0.00141 1.94055 R18 1.93943 0.00084 0.00000 0.00185 0.00185 1.94128 R19 1.94132 -0.00047 0.00000 -0.00104 -0.00104 1.94027 R20 1.94206 -0.00061 0.00000 -0.00136 -0.00136 1.94070 R21 1.94104 -0.00048 0.00000 -0.00105 -0.00105 1.93999 R22 1.93945 0.00081 0.00000 0.00179 0.00179 1.94124 R23 1.94160 -0.00055 0.00000 -0.00121 -0.00121 1.94039 A1 2.00201 -0.01349 0.00000 -0.07483 -0.07483 1.92718 A2 2.15379 0.00619 0.00000 0.03434 0.03434 2.18813 A3 2.12730 0.00730 0.00000 0.04050 0.04050 2.16781 A4 1.59370 -0.00187 0.00000 -0.02375 -0.02372 1.56998 A5 1.59729 -0.00212 0.00000 -0.02639 -0.02635 1.57095 A6 1.60412 -0.00227 0.00000 -0.02808 -0.02805 1.57606 A7 1.60134 -0.00210 0.00000 -0.02639 -0.02636 1.57498 A8 1.54076 0.00211 0.00000 0.02677 0.02673 1.56749 A9 1.59446 0.00021 0.00000 0.00220 0.00154 1.59600 A10 1.54580 0.00012 0.00000 0.00147 0.00081 1.54661 A11 1.54402 0.00211 0.00000 0.02632 0.02629 1.57030 A12 1.54461 0.00203 0.00000 0.02507 0.02504 1.56965 A13 1.54053 0.00211 0.00000 0.02646 0.02643 1.56696 A14 1.54103 0.00008 0.00000 0.00127 0.00058 1.54161 A15 1.59869 0.00007 0.00000 0.00098 0.00026 1.59895 A16 1.94651 -0.00035 0.00000 0.00000 0.00001 1.94652 A17 1.95527 -0.00109 0.00000 -0.00844 -0.00842 1.94685 A18 1.97209 -0.00029 0.00000 -0.00135 -0.00141 1.97068 A19 1.85956 0.00079 0.00000 0.00353 0.00362 1.86317 A20 1.85069 0.00035 0.00000 0.00648 0.00642 1.85711 A21 1.87260 0.00076 0.00000 0.00082 0.00078 1.87337 A22 1.96359 -0.00109 0.00000 -0.00631 -0.00634 1.95725 A23 1.96470 -0.00133 0.00000 -0.00784 -0.00786 1.95684 A24 1.96226 -0.00095 0.00000 -0.00455 -0.00455 1.95770 A25 1.86212 0.00123 0.00000 0.00551 0.00547 1.86760 A26 1.85122 0.00118 0.00000 0.00741 0.00740 1.85862 A27 1.85136 0.00131 0.00000 0.00777 0.00776 1.85912 A28 1.97699 -0.00034 0.00000 -0.00158 -0.00164 1.97534 A29 1.95446 -0.00122 0.00000 -0.00928 -0.00926 1.94520 A30 1.94222 -0.00036 0.00000 0.00002 0.00003 1.94225 A31 1.87010 0.00087 0.00000 0.00136 0.00130 1.87140 A32 1.85349 0.00039 0.00000 0.00686 0.00680 1.86029 A33 1.85941 0.00084 0.00000 0.00375 0.00384 1.86325 A34 1.95229 -0.00122 0.00000 -0.00954 -0.00953 1.94275 A35 1.98071 -0.00042 0.00000 -0.00261 -0.00269 1.97802 A36 1.93880 -0.00028 0.00000 0.00130 0.00133 1.94013 A37 1.87283 0.00081 0.00000 -0.00045 -0.00054 1.87229 A38 1.85897 0.00086 0.00000 0.00489 0.00501 1.86399 A39 1.85310 0.00044 0.00000 0.00763 0.00757 1.86067 A40 1.97358 -0.00037 0.00000 -0.00238 -0.00247 1.97111 A41 1.95515 -0.00108 0.00000 -0.00874 -0.00873 1.94642 A42 1.94422 -0.00023 0.00000 0.00161 0.00164 1.94586 A43 1.87546 0.00069 0.00000 -0.00118 -0.00127 1.87419 A44 1.85003 0.00038 0.00000 0.00726 0.00719 1.85722 A45 1.85825 0.00077 0.00000 0.00456 0.00468 1.86293 A46 3.14205 0.00000 0.00000 0.00000 -0.00001 3.14204 A47 3.13697 0.00006 0.00000 0.00063 0.00064 3.13761 A48 3.14162 -0.00012 0.00000 -0.00111 -0.00104 3.14058 D1 -2.32768 0.00004 0.00000 -0.00022 -0.00020 -2.32788 D2 2.36042 -0.00007 0.00000 -0.00116 -0.00111 2.35931 D3 0.81853 -0.00002 0.00000 -0.00086 -0.00084 0.81770 D4 -0.78120 0.00005 0.00000 -0.00005 -0.00008 -0.78128 D5 0.79936 0.00003 0.00000 0.00049 0.00048 0.79984 D6 -0.79573 -0.00008 0.00000 -0.00045 -0.00043 -0.79616 D7 -2.33761 -0.00003 0.00000 -0.00014 -0.00016 -2.33777 D8 2.34584 0.00005 0.00000 0.00066 0.00060 2.34644 D9 2.65145 -0.00016 0.00000 -0.00324 -0.00326 2.64820 D10 0.54509 0.00005 0.00000 0.00063 0.00060 0.54569 D11 -1.54542 0.00000 0.00000 -0.00036 -0.00038 -1.54580 D12 -0.50785 -0.00009 0.00000 -0.00131 -0.00128 -0.50914 D13 -2.61421 0.00012 0.00000 0.00255 0.00257 -2.61164 D14 1.57846 0.00007 0.00000 0.00157 0.00160 1.58005 D15 2.33416 0.00002 0.00000 -0.00222 -0.00214 2.33201 D16 0.25148 0.00000 0.00000 -0.00099 -0.00105 0.25042 D17 -1.86618 0.00003 0.00000 0.00520 0.00515 -1.86102 D18 -0.80789 0.00002 0.00000 -0.00222 -0.00213 -0.81003 D19 -2.89057 0.00000 0.00000 -0.00098 -0.00105 -2.89162 D20 1.27496 0.00003 0.00000 0.00520 0.00516 1.28012 D21 -2.35118 -0.00214 0.00000 -0.02914 -0.02907 -2.38025 D22 1.84933 -0.00216 0.00000 -0.02791 -0.02798 1.82135 D23 -0.26833 -0.00213 0.00000 -0.02173 -0.02177 -0.29010 D24 0.73337 0.00208 0.00000 0.02357 0.02364 0.75701 D25 -1.34931 0.00206 0.00000 0.02481 0.02473 -1.32458 D26 2.81622 0.00208 0.00000 0.03099 0.03094 2.84716 D27 2.62854 -0.00090 0.00000 -0.01578 -0.01576 2.61278 D28 0.49034 0.00041 0.00000 0.00815 0.00803 0.49837 D29 -1.57735 -0.00106 0.00000 -0.01803 -0.01834 -1.59569 D30 0.53948 -0.00057 0.00000 -0.01030 -0.01002 0.52946 D31 -1.59872 0.00074 0.00000 0.01363 0.01377 -1.58495 D32 2.61677 -0.00073 0.00000 -0.01255 -0.01260 2.60417 D33 -1.59112 0.00049 0.00000 0.00882 0.00903 -1.58209 D34 2.55386 0.00181 0.00000 0.03274 0.03282 2.58668 D35 0.48617 0.00034 0.00000 0.00656 0.00646 0.49262 D36 -1.30708 -0.00011 0.00000 -0.00177 -0.00177 -1.30885 D37 2.87142 0.00004 0.00000 0.00134 0.00133 2.87275 D38 0.78168 -0.00003 0.00000 0.00010 0.00009 0.78177 D39 0.28821 -0.00002 0.00000 -0.00111 -0.00106 0.28715 D40 -1.81648 0.00013 0.00000 0.00200 0.00204 -1.81444 D41 2.37697 0.00006 0.00000 0.00076 0.00080 2.37777 D42 1.82992 -0.00005 0.00000 -0.00116 -0.00116 1.82876 D43 -0.27477 0.00010 0.00000 0.00194 0.00194 -0.27283 D44 -2.36451 0.00003 0.00000 0.00070 0.00070 -2.36381 D45 -2.85376 -0.00010 0.00000 -0.00167 -0.00171 -2.85547 D46 1.32473 0.00005 0.00000 0.00143 0.00139 1.32612 D47 -0.76500 -0.00002 0.00000 0.00019 0.00015 -0.76485 D48 1.84690 0.00014 0.00000 -0.00321 -0.00318 1.84371 D49 -0.27047 0.00016 0.00000 0.00311 0.00318 -0.26729 D50 -2.34950 0.00015 0.00000 0.00456 0.00447 -2.34503 D51 0.25255 0.00206 0.00000 0.02114 0.02118 0.27373 D52 -1.86481 0.00208 0.00000 0.02746 0.02753 -1.83728 D53 2.33935 0.00207 0.00000 0.02891 0.02883 2.36817 D54 -1.28755 -0.00010 0.00000 -0.00624 -0.00619 -1.29374 D55 2.87827 -0.00008 0.00000 0.00009 0.00016 2.87843 D56 0.79924 -0.00009 0.00000 0.00154 0.00146 0.80070 D57 -2.83294 -0.00207 0.00000 -0.03052 -0.03047 -2.86341 D58 1.33288 -0.00205 0.00000 -0.02420 -0.02412 1.30876 D59 -0.74615 -0.00206 0.00000 -0.02275 -0.02282 -0.76897 D60 -2.56459 -0.00183 0.00000 -0.03308 -0.03316 -2.59775 D61 1.58138 -0.00051 0.00000 -0.00910 -0.00931 1.57207 D62 -0.50238 -0.00036 0.00000 -0.00693 -0.00681 -0.50919 D63 1.58636 -0.00072 0.00000 -0.01314 -0.01330 1.57306 D64 -0.55086 0.00060 0.00000 0.01084 0.01055 -0.54031 D65 -2.63462 0.00075 0.00000 0.01301 0.01305 -2.62157 D66 -0.49711 -0.00039 0.00000 -0.00774 -0.00762 -0.50472 D67 -2.63433 0.00093 0.00000 0.01624 0.01624 -2.61809 D68 1.56510 0.00107 0.00000 0.01841 0.01873 1.58384 D69 0.28177 -0.00007 0.00000 -0.00309 -0.00318 0.27859 D70 -1.84030 0.00009 0.00000 0.00664 0.00661 -1.83368 D71 2.35648 0.00002 0.00000 -0.00234 -0.00226 2.35422 D72 -2.85934 -0.00008 0.00000 -0.00311 -0.00320 -2.86254 D73 1.30178 0.00009 0.00000 0.00662 0.00659 1.30837 D74 -0.78462 0.00001 0.00000 -0.00236 -0.00228 -0.78691 D75 -1.31456 0.00198 0.00000 0.02246 0.02236 -1.29220 D76 2.84656 0.00214 0.00000 0.03220 0.03215 2.87871 D77 0.76016 0.00207 0.00000 0.02321 0.02328 0.78343 D78 1.88407 -0.00224 0.00000 -0.03029 -0.03035 1.85372 D79 -0.23799 -0.00208 0.00000 -0.02055 -0.02056 -0.25855 D80 -2.32440 -0.00215 0.00000 -0.02954 -0.02943 -2.35383 D81 1.84850 -0.00026 0.00000 -0.00860 -0.00856 1.83994 D82 -0.27391 -0.00008 0.00000 0.00125 0.00135 -0.27256 D83 -2.35328 -0.00019 0.00000 0.00024 0.00016 -2.35311 D84 -2.84173 -0.00208 0.00000 -0.03169 -0.03163 -2.87336 D85 1.31904 -0.00190 0.00000 -0.02183 -0.02173 1.29732 D86 -0.76032 -0.00201 0.00000 -0.02284 -0.02291 -0.78323 D87 -1.30024 -0.00001 0.00000 -0.00558 -0.00555 -1.30578 D88 2.86054 0.00016 0.00000 0.00428 0.00436 2.86490 D89 0.78117 0.00006 0.00000 0.00327 0.00318 0.78435 D90 0.24351 0.00208 0.00000 0.02024 0.02026 0.26376 D91 -1.87891 0.00225 0.00000 0.03010 0.03016 -1.84874 D92 2.32491 0.00215 0.00000 0.02908 0.02898 2.35389 Item Value Threshold Converged? Maximum Force 0.056311 0.000450 NO RMS Force 0.006557 0.000300 NO Maximum Displacement 0.115220 0.001800 NO RMS Displacement 0.026141 0.001200 NO Predicted change in Energy=-9.288801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 03 20:30:22 2001, MaxMem= 6291456 cpu: 9.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.705373 -0.587784 0.623067 2 8 0 -2.155747 -0.029301 0.036162 3 1 0 -2.723101 0.529861 -0.532747 4 44 0 0.019157 0.000219 0.000466 5 7 0 -0.012425 2.207026 0.010756 6 7 0 2.220216 0.039177 -0.036602 7 7 0 -0.016110 -0.045628 -2.206344 8 7 0 0.060414 -2.206433 -0.018781 9 7 0 0.064023 0.043972 2.207338 10 1 0 0.652172 2.590107 0.693017 11 1 0 2.587328 0.296404 -0.960698 12 1 0 0.219169 0.858156 -2.633180 13 1 0 -0.856803 -2.594822 -0.270118 14 1 0 0.336133 -0.855844 2.619880 15 1 0 -0.939505 2.569932 0.264480 16 1 0 2.627287 -0.872321 0.205273 17 1 0 -0.940682 -0.318438 -2.561778 18 1 0 0.327984 -2.616048 0.883901 19 1 0 -0.851974 0.296212 2.597965 20 1 0 0.731797 -2.558651 -0.711504 21 1 0 0.735557 0.737985 2.556232 22 1 0 2.607160 0.718091 0.630203 23 1 0 0.237479 2.614562 -0.897778 24 1 0 0.656305 -0.728195 -2.575771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.979005 0.000000 3 H 1.607903 0.978882 0.000000 4 Ru 2.855950 2.175398 2.843381 0.000000 5 N 3.929104 3.097682 3.233580 2.207057 0.000000 6 N 5.008959 4.377104 4.992325 2.201715 3.112315 7 N 3.941020 3.099541 3.234179 2.207568 3.160696 8 N 3.268267 3.107136 3.936930 2.207122 4.414159 9 N 3.252474 3.105923 3.938555 2.207762 3.083767 10 H 4.623527 3.895788 4.139997 2.754606 1.026607 11 H 5.594890 4.857631 5.332757 2.758090 3.369409 12 H 4.609429 3.681466 3.629951 2.777076 2.977160 13 H 2.871096 2.891879 3.649066 2.752228 4.883606 14 H 3.648271 3.683510 4.606316 2.773923 4.038588 15 H 3.635663 2.878782 2.824654 2.755388 1.027401 16 H 5.356564 4.859701 5.580093 2.757827 4.060579 17 H 3.651017 2.882582 2.830829 2.754620 3.722574 18 H 3.658298 3.684949 4.605731 2.778612 4.913278 19 H 2.848993 2.892856 3.654732 2.755627 3.324109 20 H 4.180854 3.910823 4.637584 2.750014 4.877213 21 H 4.163507 3.911409 4.641920 2.754898 3.032657 22 H 5.470682 4.857650 5.458897 2.758562 3.076178 23 H 4.607425 3.686432 3.639266 2.772958 1.026631 24 H 4.642538 3.901062 4.144519 2.752007 3.968986 6 7 8 9 10 6 N 0.000000 7 N 3.117070 0.000000 8 N 3.115739 3.075771 0.000000 9 N 3.111987 4.415319 3.165430 0.000000 10 H 3.081940 3.974921 4.885042 3.020247 0.000000 11 H 1.027078 2.906288 3.679225 4.057985 3.426467 12 H 3.378924 1.026825 4.031376 4.910965 3.775014 13 H 4.057157 3.309702 1.027279 3.734828 5.485264 14 H 3.377533 4.906421 2.977020 1.026598 3.960715 15 H 4.059459 3.714671 4.888122 3.340994 1.648480 16 H 1.027151 3.672446 2.901533 3.379080 4.015892 17 H 4.061487 1.027420 3.321680 4.887253 4.646559 18 H 3.387932 4.034238 1.026749 2.982762 5.219731 19 H 4.055289 4.888447 3.734039 1.027261 3.339646 20 H 3.069136 3.018145 1.026975 3.967267 5.337484 21 H 3.068442 4.884791 3.969396 1.026810 2.628475 22 H 1.027268 3.938376 3.931913 3.067464 2.707465 23 H 3.362362 2.975444 4.903670 4.034819 1.644140 24 H 3.079294 1.026896 3.013050 4.881104 4.657910 11 12 13 14 15 11 H 0.000000 12 H 2.953124 0.000000 13 H 4.549519 4.320282 0.000000 14 H 4.383616 5.526854 3.577601 0.000000 15 H 4.371332 3.559373 5.193006 4.348690 0.000000 16 H 1.651364 4.104923 3.915595 3.328661 4.957279 17 H 3.922798 1.653700 3.231202 5.363641 4.041091 18 H 4.121839 4.944875 1.654065 2.472248 5.374439 19 H 4.949028 5.369172 4.072346 1.655087 3.259235 20 H 3.414152 3.953505 1.649176 3.762210 5.481620 21 H 3.999105 5.216425 4.650964 1.644348 3.378460 22 H 1.645958 4.046206 4.876987 3.404944 4.017698 23 H 3.301456 2.469194 5.359952 4.942405 1.654728 24 H 2.717925 1.646479 3.330139 5.207072 4.635869 16 17 18 19 20 16 H 0.000000 17 H 4.549039 0.000000 18 H 2.964441 4.331424 0.000000 19 H 4.381290 5.196981 3.579326 0.000000 20 H 2.697604 3.352501 1.646717 4.648781 0.000000 21 H 3.420341 5.488154 3.769926 1.648381 4.641758 22 H 1.646324 4.883678 4.046663 4.001959 4.006769 23 H 4.368782 3.572037 5.526468 4.333805 5.200114 24 H 3.411707 1.648777 3.954885 5.485605 2.613764 21 22 23 24 21 H 0.000000 22 H 2.685680 0.000000 23 H 3.962298 3.398046 0.000000 24 H 5.337923 4.021921 3.763656 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.025538 2.593580 -1.212328 2 8 0 0.037240 2.155801 -0.336735 3 1 0 0.057147 2.823580 0.378727 4 44 0 -0.000016 0.006500 -0.002860 5 7 0 -1.562701 0.273926 1.532588 6 7 0 -0.043455 -2.167596 0.342058 7 7 0 1.597303 0.213001 1.506871 8 7 0 1.568724 -0.269779 -1.530640 9 7 0 -1.596086 -0.209743 -1.512830 10 1 0 -2.329190 -0.398115 1.411032 11 1 0 0.423183 -2.429886 1.218609 12 1 0 1.258104 0.111016 2.470672 13 1 0 2.038340 0.617577 -1.748269 14 1 0 -1.259292 -0.609009 -2.396606 15 1 0 -1.980642 1.211336 1.486319 16 1 0 0.419964 -2.688215 -0.412421 17 1 0 2.059357 1.128381 1.442234 18 1 0 1.212529 -0.651108 -2.414906 19 1 0 -2.033256 0.693854 -1.731143 20 1 0 2.295225 -0.917542 -1.203106 21 1 0 -2.345633 -0.828614 -1.181897 22 1 0 -1.002248 -2.531483 0.401907 23 1 0 -1.210825 0.142684 2.488062 24 1 0 2.327539 -0.497107 1.376419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3958741 1.3897721 1.3643900 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Tue Jul 03 20:30:23 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.2634844909 Hartrees. Leave Link 301 at Tue Jul 03 20:30:27 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2614 LenP2D= 11123. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Tue Jul 03 20:30:46 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 03 20:30:48 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Tue Jul 03 20:30:49 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.954375377456822D+03 DIIS: error= 1.24D-01 at cycle 1. T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 36.95e < EF 0.05e >EF Err=4.1D-11 RMSDP=4.63D-02 MaxDP=9.26D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-02 CP: 4.44D-01 E=-0.960799302794781D+03 Delta-E= -6.423925337959 DIIS: error= 1.76D-01 at cycle 2. T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.99D-02 MaxDP=6.29D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-02 CP: 5.62D-01 6.10D-01 E=-0.960158796454973D+03 Delta-E= 0.640506339809 DIIS: error= 2.05D-01 at cycle 3. Coeff:-0.534D+00-0.466D+00 T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=3.4D-12 RMSDP=1.50D-02 MaxDP=3.26D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-03 CP: 4.96D-01 7.35D-01 5.90D-01 E=-0.964844120734045D+03 Delta-E= -4.685324279072 DIIS: error= 3.36D-02 at cycle 4. Coeff:-0.141D+00-0.126D-01-0.847D+00 T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=7.6D-12 RMSDP=3.84D-03 MaxDP=7.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.05D-03 CP: 4.83D-01 7.74D-01 5.33D-01 8.92D-01 E=-0.964930371279245D+03 Delta-E= -0.086250545200 DIIS: error= 2.47D-02 at cycle 5. Coeff:-0.424D-01 0.412D-01-0.473D+00-0.526D+00 T= 737. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.40D-03 MaxDP=4.15D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 4.80D-01 7.74D-01 5.31D-01 9.35D-01 7.32D-01 E=-0.964955548985510D+03 Delta-E= -0.025177706265 DIIS: error= 3.19D-03 at cycle 6. Coeff:-0.224D-02 0.356D-02-0.169D-01 0.115D+00-0.110D+01 T= 463. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.19D-04 MaxDP=9.89D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 4.79D-01 7.72D-01 5.32D-01 9.52D-01 6.97D-01 CP: 1.23D+00 E=-0.964956437429375D+03 Delta-E= -0.000888443864 DIIS: error= 6.08D-04 at cycle 7. Coeff: 0.134D-02-0.150D-02 0.206D-01 0.283D-01-0.374D-01-0.101D+01 RMSDP=1.57D-04 MaxDP=3.91D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.64D-05 CP: 4.79D-01 7.72D-01 5.32D-01 9.56D-01 7.08D-01 CP: 1.32D+00 1.28D+00 E=-0.964956514761770D+03 Delta-E= -0.000077332396 DIIS: error= 3.67D-04 at cycle 8. Coeff: 0.858D-03-0.114D-02 0.119D-01-0.243D-02 0.108D+00-0.471D+00 Coeff:-0.647D+00 RMSDP=6.86D-05 MaxDP=2.12D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 4.79D-01 7.72D-01 5.33D-01 9.57D-01 7.16D-01 CP: 1.35D+00 1.41D+00 1.30D+00 E=-0.964956536235915D+03 Delta-E= -0.000021474145 DIIS: error= 1.56D-04 at cycle 9. Coeff: 0.925D-04 0.443D-04-0.130D-02-0.921D-02 0.497D-01 0.175D+00 Coeff:-0.954D-01-0.112D+01 RMSDP=4.30D-05 MaxDP=1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 4.79D-01 7.72D-01 5.33D-01 9.58D-01 7.20D-01 CP: 1.37D+00 1.50D+00 1.52D+00 1.39D+00 E=-0.964956541631351D+03 Delta-E= -0.000005395436 DIIS: error= 6.49D-05 at cycle 10. Coeff:-0.556D-04 0.116D-03-0.169D-02-0.127D-02 0.428D-02 0.106D+00 Coeff: 0.325D-01-0.210D+00-0.930D+00 RMSDP=1.82D-05 MaxDP=4.78D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.21D-01 CP: 1.38D+00 1.53D+00 1.64D+00 1.57D+00 1.26D+00 E=-0.964956542596340D+03 Delta-E= -0.000000964990 DIIS: error= 2.62D-05 at cycle 11. Coeff:-0.350D-04 0.561D-04-0.742D-03 0.583D-03-0.291D-02 0.418D-01 Coeff: 0.307D-01 0.935D-02-0.369D+00-0.710D+00 RMSDP=7.62D-06 MaxDP=1.77D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.21D-01 CP: 1.38D+00 1.54D+00 1.68D+00 1.65D+00 1.40D+00 CP: 1.44D+00 E=-0.964956542790352D+03 Delta-E= -0.000000194012 DIIS: error= 1.54D-05 at cycle 12. Coeff: 0.189D-05-0.155D-04 0.278D-03 0.488D-03-0.166D-02-0.184D-01 Coeff: 0.190D-02 0.655D-01 0.257D+00-0.118D+00-0.119D+01 RMSDP=4.35D-06 MaxDP=1.22D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.21D-01 CP: 1.38D+00 1.55D+00 1.70D+00 1.70D+00 1.52D+00 CP: 1.82D+00 1.51D+00 E=-0.964956542843855D+03 Delta-E= -0.000000053503 DIIS: error= 8.00D-06 at cycle 13. Coeff: 0.730D-05-0.817D-05 0.109D-03-0.289D-03 0.709D-03-0.531D-02 Coeff:-0.426D-02-0.457D-02 0.467D-01 0.152D+00 0.397D+00-0.158D+01 RMSDP=2.30D-06 MaxDP=7.60D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.71D+00 1.72D+00 1.58D+00 CP: 2.08D+00 1.94D+00 1.68D+00 E=-0.964956542856563D+03 Delta-E= -0.000000012709 DIIS: error= 3.47D-06 at cycle 14. Coeff: 0.253D-05-0.162D-05 0.622D-05-0.121D-03 0.273D-03-0.220D-04 Coeff:-0.133D-02-0.743D-02-0.103D-01 0.690D-01 0.247D+00-0.163D+00 Coeff:-0.113D+01 RMSDP=1.02D-06 MaxDP=3.47D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.71D+00 1.73D+00 1.60D+00 CP: 2.20D+00 2.16D+00 2.05D+00 1.42D+00 E=-0.964956542858660D+03 Delta-E= -0.000000002097 DIIS: error= 1.44D-06 at cycle 15. Coeff: 0.447D-06 0.488D-06-0.154D-04-0.240D-05 0.322D-05 0.829D-03 Coeff:-0.159D-04-0.292D-02-0.152D-01 0.131D-01 0.698D-01 0.284D+00 Coeff:-0.627D+00-0.722D+00 RMSDP=4.39D-07 MaxDP=1.50D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.61D+00 CP: 2.25D+00 2.25D+00 2.22D+00 1.69D+00 1.31D+00 E=-0.964956542858955D+03 Delta-E= -0.000000000294 DIIS: error= 5.81D-07 at cycle 16. Coeff:-0.324D-06 0.571D-06-0.516D-05 0.242D-04-0.452D-04 0.168D-03 Coeff: 0.118D-03 0.600D-03-0.187D-02-0.751D-02-0.234D-01 0.110D+00 Coeff: 0.981D-01-0.554D-01-0.112D+01 RMSDP=1.87D-07 MaxDP=6.53D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.61D+00 CP: 2.27D+00 2.30D+00 2.30D+00 1.86D+00 1.53D+00 CP: 1.21D+00 E=-0.964956542859224D+03 Delta-E= -0.000000000269 DIIS: error= 2.16D-07 at cycle 17. Coeff:-0.955D-07 0.261D-09 0.115D-05-0.199D-05 0.116D-04-0.549D-04 Coeff:-0.266D-04 0.142D-03 0.830D-03-0.659D-03-0.148D-02-0.281D-01 Coeff: 0.723D-01 0.763D-01 0.263D+00-0.138D+01 RMSDP=7.26D-08 MaxDP=2.53D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.62D+00 CP: 2.27D+00 2.31D+00 2.33D+00 1.92D+00 1.66D+00 CP: 1.39D+00 1.49D+00 E=-0.964956542859440D+03 Delta-E= -0.000000000216 DIIS: error= 7.79D-08 at cycle 18. Coeff: 0.173D-08-0.538D-07 0.501D-06-0.219D-05 0.364D-05-0.121D-04 Coeff:-0.482D-05-0.310D-04 0.173D-03 0.390D-03 0.159D-02-0.122D-01 Coeff: 0.601D-02 0.227D-01 0.134D+00 0.105D+00-0.126D+01 RMSDP=2.67D-08 MaxDP=9.37D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 2.19D-09 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.62D+00 CP: 2.28D+00 2.32D+00 2.34D+00 1.94D+00 1.71D+00 CP: 1.46D+00 1.77D+00 1.51D+00 E=-0.964956542859711D+03 Delta-E= -0.000000000271 DIIS: error= 2.77D-08 at cycle 19. Coeff: 0.144D-07-0.291D-07 0.370D-07-0.684D-06-0.708D-06 0.379D-05 Coeff: 0.587D-05-0.350D-04-0.422D-04 0.236D-03 0.804D-03-0.143D-02 Coeff:-0.727D-02 0.119D-02 0.259D-01 0.282D+00-0.421D+00-0.881D+00 RMSDP=9.82D-09 MaxDP=3.41D-07 SCF Done: E(RB+HF-LYP) = -452.693058369 A.U. after 19 cycles Convg = 0.9822D-08 -V/T = 2.1631 S**2 = 0.0000 KE= 3.892222048555D+02 PE=-2.037839745549D+03 EE= 6.836609978338D+02 Leave Link 502 at Tue Jul 03 22:04:41 2001, MaxMem= 6291456 cpu: 5630.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2614 LenP2D= 11123. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 03 22:05:09 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 03 22:05:09 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Tue Jul 03 22:19:02 2001, MaxMem= 6291456 cpu: 832.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001307803 0.001321457 -0.001494487 2 8 -0.008640524 0.000029518 0.000033764 3 1 0.000944737 -0.001562958 0.001535758 4 44 0.014196092 0.000333188 -0.000204464 5 7 0.000066075 0.001126251 0.000281819 6 7 -0.000650800 0.000183819 0.000297383 7 7 0.000095296 -0.000240848 -0.001102727 8 7 0.000287139 -0.000991392 -0.000484008 9 7 0.000363245 0.000492457 0.000941158 10 1 -0.000418898 0.000052248 0.000112109 11 1 -0.000795958 -0.000151617 -0.000020187 12 1 -0.000822739 -0.000111302 0.000046089 13 1 -0.000201446 0.001055631 0.000345423 14 1 -0.000942642 -0.000123559 -0.000121677 15 1 -0.000055263 -0.001034308 -0.000243357 16 1 -0.000733367 0.000055156 -0.000094715 17 1 -0.000074337 0.000272033 0.001098731 18 1 -0.000908572 0.000108425 0.000127449 19 1 -0.000219856 -0.000327501 -0.001097727 20 1 -0.000472749 -0.000137986 0.000064471 21 1 -0.000510578 -0.000079232 0.000138251 22 1 -0.000591048 -0.000205874 -0.000219630 23 1 -0.000835141 -0.000026212 0.000029832 24 1 -0.000386470 -0.000037392 0.000030743 ------------------------------------------------------------------- Cartesian Forces: Max 0.014196092 RMS 0.002055500 Leave Link 716 at Tue Jul 03 22:19:03 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006390641 RMS 0.000813186 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.29D+00 RLast= 2.87D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.02715 0.02736 0.02791 Eigenvalues --- 0.02792 0.02897 0.02902 0.02922 0.02937 Eigenvalues --- 0.03168 0.03190 0.05987 0.06038 0.06203 Eigenvalues --- 0.09625 0.09821 0.10456 0.10625 0.10808 Eigenvalues --- 0.10810 0.10825 0.10839 0.10852 0.10864 Eigenvalues --- 0.11239 0.12615 0.15824 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 0.16373 0.39877 Eigenvalues --- 0.41586 0.43134 0.43141 0.43160 0.43170 Eigenvalues --- 0.43171 0.43173 0.43191 0.43194 0.43197 Eigenvalues --- 0.43210 0.43221 0.43324 0.43337 0.43347 Eigenvalues --- 0.434581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.74032954D-04. Quartic linear search produced a step of 0.10464. Iteration 1 RMS(Cart)= 0.01318102 RMS(Int)= 0.00017566 Iteration 2 RMS(Cart)= 0.00024440 RMS(Int)= 0.00007029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85005 -0.00239 -0.01404 0.00633 -0.00771 1.84234 R2 1.84982 -0.00233 -0.01406 0.00651 -0.00756 1.84226 R3 4.11091 0.00639 0.01004 0.04007 0.05011 4.16101 R4 4.17073 0.00014 -0.00020 0.00167 0.00146 4.17220 R5 4.16064 -0.00277 -0.00250 -0.02477 -0.02727 4.13337 R6 4.17170 -0.00005 -0.00020 -0.00023 -0.00043 4.17127 R7 4.17086 -0.00006 -0.00040 -0.00003 -0.00043 4.17043 R8 4.17206 -0.00017 -0.00038 -0.00116 -0.00154 4.17053 R9 1.94001 -0.00018 -0.00014 -0.00033 -0.00046 1.93954 R10 1.94151 -0.00038 0.00019 -0.00112 -0.00094 1.94057 R11 1.94005 -0.00024 -0.00012 -0.00050 -0.00063 1.93943 R12 1.94090 -0.00031 -0.00009 -0.00070 -0.00079 1.94010 R13 1.94103 -0.00036 -0.00006 -0.00087 -0.00093 1.94011 R14 1.94125 -0.00050 -0.00004 -0.00124 -0.00128 1.93998 R15 1.94042 -0.00030 -0.00012 -0.00067 -0.00079 1.93963 R16 1.94154 -0.00039 0.00019 -0.00116 -0.00097 1.94057 R17 1.94055 -0.00024 -0.00015 -0.00047 -0.00062 1.93993 R18 1.94128 -0.00030 0.00019 -0.00095 -0.00075 1.94052 R19 1.94027 -0.00017 -0.00011 -0.00033 -0.00044 1.93983 R20 1.94070 -0.00030 -0.00014 -0.00065 -0.00079 1.93991 R21 1.93999 -0.00019 -0.00011 -0.00039 -0.00050 1.93949 R22 1.94124 -0.00030 0.00019 -0.00093 -0.00074 1.94050 R23 1.94039 -0.00034 -0.00013 -0.00076 -0.00089 1.93950 A1 1.92718 -0.00033 -0.00783 0.00718 -0.00066 1.92652 A2 2.18813 -0.00026 0.00359 -0.00608 -0.00249 2.18564 A3 2.16781 0.00059 0.00424 -0.00104 0.00319 2.17100 A4 1.56998 -0.00077 -0.00248 -0.00979 -0.01225 1.55774 A5 1.57095 -0.00082 -0.00276 -0.01069 -0.01343 1.55752 A6 1.57606 -0.00107 -0.00294 -0.01383 -0.01675 1.55931 A7 1.57498 -0.00100 -0.00276 -0.01261 -0.01535 1.55963 A8 1.56749 0.00097 0.00280 0.01288 0.01565 1.58314 A9 1.59600 0.00018 0.00016 0.00178 0.00168 1.59768 A10 1.54661 -0.00007 0.00008 -0.00067 -0.00087 1.54574 A11 1.57030 0.00079 0.00275 0.01021 0.01293 1.58323 A12 1.56965 0.00087 0.00262 0.01074 0.01334 1.58300 A13 1.56696 0.00104 0.00277 0.01310 0.01585 1.58281 A14 1.54161 -0.00005 0.00006 -0.00044 -0.00066 1.54095 A15 1.59895 -0.00004 0.00003 -0.00045 -0.00074 1.59821 A16 1.94652 0.00039 0.00000 0.00530 0.00528 1.95180 A17 1.94685 -0.00135 -0.00088 -0.01170 -0.01255 1.93430 A18 1.97068 0.00030 -0.00015 0.00310 0.00288 1.97356 A19 1.86317 0.00049 0.00038 0.00124 0.00169 1.86487 A20 1.85711 -0.00023 0.00067 0.00397 0.00454 1.86165 A21 1.87337 0.00047 0.00008 -0.00152 -0.00146 1.87191 A22 1.95725 -0.00075 -0.00066 -0.00477 -0.00544 1.95181 A23 1.95684 -0.00060 -0.00082 -0.00333 -0.00417 1.95267 A24 1.95770 -0.00026 -0.00048 -0.00053 -0.00101 1.95669 A25 1.86760 0.00067 0.00057 0.00273 0.00328 1.87087 A26 1.85862 0.00056 0.00077 0.00338 0.00415 1.86277 A27 1.85912 0.00051 0.00081 0.00335 0.00416 1.86328 A28 1.97534 0.00034 -0.00017 0.00329 0.00306 1.97840 A29 1.94520 -0.00142 -0.00097 -0.01185 -0.01279 1.93241 A30 1.94225 0.00030 0.00000 0.00461 0.00459 1.94684 A31 1.87140 0.00050 0.00014 -0.00117 -0.00105 1.87035 A32 1.86029 -0.00023 0.00071 0.00356 0.00418 1.86447 A33 1.86325 0.00057 0.00040 0.00196 0.00243 1.86569 A34 1.94275 -0.00142 -0.00100 -0.01210 -0.01308 1.92967 A35 1.97802 0.00009 -0.00028 0.00116 0.00079 1.97882 A36 1.94013 0.00060 0.00014 0.00723 0.00737 1.94751 A37 1.87229 0.00059 -0.00006 -0.00161 -0.00174 1.87055 A38 1.86399 0.00043 0.00052 0.00180 0.00243 1.86642 A39 1.86067 -0.00022 0.00079 0.00394 0.00465 1.86532 A40 1.97111 0.00008 -0.00026 0.00122 0.00087 1.97198 A41 1.94642 -0.00150 -0.00091 -0.01292 -0.01381 1.93261 A42 1.94586 0.00065 0.00017 0.00756 0.00773 1.95359 A43 1.87419 0.00062 -0.00013 -0.00147 -0.00167 1.87252 A44 1.85722 -0.00022 0.00075 0.00435 0.00501 1.86224 A45 1.86293 0.00045 0.00049 0.00176 0.00235 1.86528 A46 3.14204 0.00003 0.00000 0.00041 0.00041 3.14245 A47 3.13761 0.00012 0.00007 0.00128 0.00135 3.13896 A48 3.14058 -0.00011 -0.00011 -0.00108 -0.00114 3.13944 D1 -2.32788 0.00011 -0.00002 -0.00132 -0.00134 -2.32922 D2 2.35931 -0.00008 -0.00012 -0.00310 -0.00320 2.35611 D3 0.81770 -0.00002 -0.00009 -0.00260 -0.00269 0.81500 D4 -0.78128 0.00004 -0.00001 -0.00202 -0.00206 -0.78334 D5 0.79984 0.00008 0.00005 0.00426 0.00431 0.80415 D6 -0.79616 -0.00010 -0.00005 0.00248 0.00245 -0.79371 D7 -2.33777 -0.00004 -0.00002 0.00298 0.00296 -2.33481 D8 2.34644 0.00001 0.00006 0.00356 0.00359 2.35003 D9 2.64820 -0.00013 -0.00034 -0.00815 -0.00848 2.63972 D10 0.54569 0.00001 0.00006 -0.00505 -0.00498 0.54071 D11 -1.54580 -0.00005 -0.00004 -0.00652 -0.00655 -1.55235 D12 -0.50914 -0.00004 -0.00013 -0.00078 -0.00091 -0.51005 D13 -2.61164 0.00010 0.00027 0.00232 0.00259 -2.60905 D14 1.58005 0.00005 0.00017 0.00085 0.00102 1.58107 D15 2.33201 -0.00010 -0.00022 -0.00464 -0.00481 2.32720 D16 0.25042 -0.00008 -0.00011 -0.00190 -0.00204 0.24838 D17 -1.86102 0.00008 0.00054 0.00641 0.00691 -1.85411 D18 -0.81003 -0.00014 -0.00022 -0.00506 -0.00522 -0.81525 D19 -2.89162 -0.00011 -0.00011 -0.00231 -0.00245 -2.89407 D20 1.28012 0.00005 0.00054 0.00599 0.00650 1.28662 D21 -2.38025 -0.00095 -0.00304 -0.01559 -0.01857 -2.39882 D22 1.82135 -0.00092 -0.00293 -0.01284 -0.01580 1.80555 D23 -0.29010 -0.00076 -0.00228 -0.00454 -0.00685 -0.29695 D24 0.75701 0.00088 0.00247 0.00773 0.01024 0.76725 D25 -1.32458 0.00091 0.00259 0.01048 0.01301 -1.31157 D26 2.84716 0.00107 0.00324 0.01878 0.02196 2.86913 D27 2.61278 -0.00052 -0.00165 -0.00717 -0.00885 2.60393 D28 0.49837 0.00020 0.00084 0.00960 0.01036 0.50872 D29 -1.59569 -0.00062 -0.00192 -0.00958 -0.01173 -1.60742 D30 0.52946 -0.00028 -0.00105 -0.00180 -0.00269 0.52678 D31 -1.58495 0.00044 0.00144 0.01497 0.01652 -1.56844 D32 2.60417 -0.00038 -0.00132 -0.00420 -0.00557 2.59860 D33 -1.58209 0.00030 0.00095 0.01206 0.01317 -1.56892 D34 2.58668 0.00103 0.00343 0.02883 0.03237 2.61905 D35 0.49262 0.00020 0.00068 0.00966 0.01028 0.50291 D36 -1.30885 -0.00014 -0.00019 -0.00527 -0.00546 -1.31431 D37 2.87275 -0.00005 0.00014 -0.00305 -0.00291 2.86984 D38 0.78177 -0.00011 0.00001 -0.00465 -0.00464 0.77713 D39 0.28715 0.00004 -0.00011 -0.00354 -0.00362 0.28353 D40 -1.81444 0.00013 0.00021 -0.00131 -0.00107 -1.81551 D41 2.37777 0.00007 0.00008 -0.00291 -0.00280 2.37497 D42 1.82876 -0.00001 -0.00012 -0.00400 -0.00413 1.82463 D43 -0.27283 0.00007 0.00020 -0.00177 -0.00158 -0.27441 D44 -2.36381 0.00001 0.00007 -0.00337 -0.00331 -2.36711 D45 -2.85547 -0.00006 -0.00018 -0.00451 -0.00472 -2.86019 D46 1.32612 0.00002 0.00015 -0.00228 -0.00217 1.32395 D47 -0.76485 -0.00004 0.00002 -0.00388 -0.00390 -0.76875 D48 1.84371 0.00001 -0.00033 -0.00628 -0.00658 1.83713 D49 -0.26729 0.00016 0.00033 0.00160 0.00196 -0.26533 D50 -2.34503 0.00018 0.00047 0.00393 0.00434 -2.34069 D51 0.27373 0.00080 0.00222 0.00378 0.00603 0.27976 D52 -1.83728 0.00094 0.00288 0.01166 0.01457 -1.82270 D53 2.36817 0.00097 0.00302 0.01399 0.01695 2.38513 D54 -1.29374 -0.00018 -0.00065 -0.00936 -0.00997 -1.30372 D55 2.87843 -0.00004 0.00002 -0.00148 -0.00143 2.87700 D56 0.80070 -0.00002 0.00015 0.00085 0.00095 0.80165 D57 -2.86341 -0.00103 -0.00319 -0.01980 -0.02294 -2.88635 D58 1.30876 -0.00089 -0.00252 -0.01192 -0.01440 1.29437 D59 -0.76897 -0.00086 -0.00239 -0.00960 -0.01202 -0.78099 D60 -2.59775 -0.00103 -0.00347 -0.03070 -0.03428 -2.63203 D61 1.57207 -0.00030 -0.00097 -0.01399 -0.01512 1.55695 D62 -0.50919 -0.00019 -0.00071 -0.01099 -0.01165 -0.52084 D63 1.57306 -0.00044 -0.00139 -0.01706 -0.01856 1.55450 D64 -0.54031 0.00028 0.00110 -0.00035 0.00060 -0.53971 D65 -2.62157 0.00040 0.00137 0.00265 0.00407 -2.61750 D66 -0.50472 -0.00023 -0.00080 -0.01240 -0.01313 -0.51785 D67 -2.61809 0.00050 0.00170 0.00432 0.00603 -2.61206 D68 1.58384 0.00062 0.00196 0.00731 0.00950 1.59334 D69 0.27859 -0.00001 -0.00033 0.00256 0.00219 0.28078 D70 -1.83368 0.00020 0.00069 0.01277 0.01343 -1.82025 D71 2.35422 -0.00001 -0.00024 0.00164 0.00145 2.35567 D72 -2.86254 0.00001 -0.00034 0.00296 0.00259 -2.85995 D73 1.30837 0.00023 0.00069 0.01316 0.01383 1.32220 D74 -0.78691 0.00002 -0.00024 0.00204 0.00185 -0.78506 D75 -1.29220 0.00078 0.00234 0.01286 0.01513 -1.27708 D76 2.87871 0.00099 0.00336 0.02306 0.02637 2.90507 D77 0.78343 0.00079 0.00244 0.01194 0.01439 0.79782 D78 1.85372 -0.00105 -0.00318 -0.01044 -0.01363 1.84008 D79 -0.25855 -0.00084 -0.00215 -0.00024 -0.00239 -0.26095 D80 -2.35383 -0.00104 -0.00308 -0.01137 -0.01437 -2.36821 D81 1.83994 -0.00030 -0.00090 -0.01490 -0.01577 1.82417 D82 -0.27256 -0.00007 0.00014 -0.00442 -0.00425 -0.27681 D83 -2.35311 -0.00007 0.00002 -0.00306 -0.00309 -2.35620 D84 -2.87336 -0.00104 -0.00331 -0.02439 -0.02764 -2.90100 D85 1.29732 -0.00081 -0.00227 -0.01391 -0.01611 1.28120 D86 -0.78323 -0.00081 -0.00240 -0.01254 -0.01495 -0.79819 D87 -1.30578 -0.00010 -0.00058 -0.01182 -0.01237 -1.31816 D88 2.86490 0.00013 0.00046 -0.00135 -0.00085 2.86405 D89 0.78435 0.00013 0.00033 0.00002 0.00031 0.78466 D90 0.26376 0.00080 0.00212 -0.00071 0.00141 0.26517 D91 -1.84874 0.00103 0.00316 0.00977 0.01294 -1.83581 D92 2.35389 0.00103 0.00303 0.01114 0.01410 2.36799 Item Value Threshold Converged? Maximum Force 0.006391 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.061925 0.001800 NO RMS Displacement 0.013165 0.001200 NO Predicted change in Energy=-4.777159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 03 22:19:11 2001, MaxMem= 6291456 cpu: 7.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.719245 -0.592932 0.622351 2 8 0 -2.175379 -0.033285 0.037984 3 1 0 -2.744391 0.519313 -0.528811 4 44 0 0.025949 0.001174 0.000727 5 7 0 -0.037214 2.208063 0.013971 6 7 0 2.212597 0.036982 -0.038152 7 7 0 -0.039944 -0.046833 -2.205110 8 7 0 0.034832 -2.205629 -0.017407 9 7 0 0.037971 0.043590 2.207234 10 1 0 0.617182 2.604504 0.698088 11 1 0 2.573855 0.290029 -0.965237 12 1 0 0.181233 0.856899 -2.638543 13 1 0 -0.891927 -2.567951 -0.271028 14 1 0 0.291578 -0.859340 2.624085 15 1 0 -0.973481 2.545013 0.267749 16 1 0 2.614586 -0.875764 0.205427 17 1 0 -0.973107 -0.320754 -2.534823 18 1 0 0.284625 -2.619395 0.888207 19 1 0 -0.887935 0.298298 2.570937 20 1 0 0.699369 -2.574933 -0.707206 21 1 0 0.702420 0.734632 2.573760 22 1 0 2.599767 0.717609 0.625730 23 1 0 0.199646 2.622740 -0.894452 24 1 0 0.624013 -0.730140 -2.587335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.974926 0.000000 3 H 1.600905 0.974883 0.000000 4 Ru 2.876712 2.201913 2.867693 0.000000 5 N 3.925428 3.097735 3.236556 2.207832 0.000000 6 N 5.015588 4.389199 5.004510 2.187287 3.126973 7 N 3.933372 3.097053 3.231800 2.207343 3.163682 8 N 3.254999 3.099545 3.925674 2.206895 4.414391 9 N 3.243340 3.100076 3.931131 2.206947 3.082369 10 H 4.621805 3.897700 4.141676 2.759202 1.026361 11 H 5.596156 4.864792 5.341046 2.740136 3.384580 12 H 4.598718 3.675574 3.622735 2.778871 2.984827 13 H 2.835122 2.857843 3.609608 2.741669 4.860253 14 H 3.625323 3.668264 4.588959 2.773635 4.041010 15 H 3.608342 2.853939 2.806081 2.746139 1.026905 16 H 5.357571 4.866371 5.586052 2.740796 4.071693 17 H 3.618125 2.854371 2.804860 2.744224 3.710412 18 H 3.633244 3.669122 4.586323 2.778833 4.916525 19 H 2.818683 2.860648 3.619905 2.743984 3.302878 20 H 4.169289 3.908894 4.633105 2.755175 4.892821 21 H 4.156707 3.911723 4.642501 2.759723 3.044763 22 H 5.478086 4.869426 5.471043 2.743802 3.090206 23 H 4.600126 3.683021 3.636681 2.775630 1.026300 24 H 4.636624 3.900577 4.140628 2.755098 3.979579 6 7 8 9 10 6 N 0.000000 7 N 3.126768 0.000000 8 N 3.126083 3.074416 0.000000 9 N 3.125827 4.413958 3.163545 0.000000 10 H 3.111200 3.986222 4.897799 3.028413 0.000000 11 H 1.026658 2.912509 3.684199 4.068907 3.457168 12 H 3.400109 1.026408 4.033716 4.915643 3.791738 13 H 4.059307 3.289769 1.026880 3.718418 5.474567 14 H 3.403118 4.908279 2.975884 1.026335 3.976644 15 H 4.066311 3.701917 4.864833 3.322914 1.648921 16 H 1.026660 3.680265 2.910898 3.389894 4.042845 17 H 4.063257 1.026906 3.302436 4.862317 4.640891 18 H 3.410507 4.036339 1.026516 2.981972 5.237925 19 H 4.060656 4.863006 3.717616 1.026869 3.330394 20 H 3.091860 3.030113 1.026557 3.973420 5.367324 21 H 3.096681 4.898918 3.975544 1.026339 2.649874 22 H 1.026592 3.945391 3.941806 3.085167 2.737928 23 H 3.386941 2.983597 4.910144 4.037153 1.646466 24 H 3.100067 1.026569 3.021380 4.891829 4.681228 11 12 13 14 15 11 H 0.000000 12 H 2.974211 0.000000 13 H 4.545505 4.299580 0.000000 14 H 4.406026 5.536506 3.563946 0.000000 15 H 4.380502 3.553818 5.141919 4.329240 0.000000 16 H 1.652630 4.124499 3.922517 3.353586 4.957804 17 H 3.926525 1.652309 3.190808 5.338898 4.008370 18 H 4.140117 4.953107 1.652496 2.472067 5.351533 19 H 4.948594 5.347320 4.036355 1.653542 3.218652 20 H 3.433407 3.971900 1.650007 3.769225 5.473829 21 H 4.027957 5.239722 4.641315 1.646836 3.376953 22 H 1.647626 4.064995 4.877602 3.436267 4.029350 23 H 3.329177 2.482013 5.340736 4.951104 1.653172 24 H 2.733831 1.648444 3.322786 5.223610 4.629267 16 17 18 19 20 16 H 0.000000 17 H 4.548467 0.000000 18 H 2.989173 4.310774 0.000000 19 H 4.386538 5.143857 3.566428 0.000000 20 H 2.718112 3.349430 1.649040 4.639096 0.000000 21 H 3.443654 5.478946 3.776922 1.649128 4.660254 22 H 1.647941 4.881877 4.069935 4.015436 4.028531 23 H 4.391036 3.567958 5.537605 4.312166 5.224996 24 H 3.432654 1.649590 3.970373 5.472791 2.635114 21 22 23 24 21 H 0.000000 22 H 2.719382 0.000000 23 H 3.980732 3.420681 0.000000 24 H 5.365502 4.040219 3.779913 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000673 -2.711186 0.911901 2 8 0 0.009033 -2.182782 0.092649 3 1 0 0.017345 -2.766745 -0.687937 4 44 0 -0.001046 0.017157 -0.000029 5 7 0 -1.579866 -0.083814 -1.540048 6 7 0 -0.010867 2.202379 -0.094528 7 7 0 1.583779 -0.069537 -1.534037 8 7 0 1.581439 0.063807 1.537486 9 7 0 -1.582076 0.050091 1.539410 10 1 0 -2.346180 0.570348 -1.344470 11 1 0 0.458784 2.550120 -0.938644 12 1 0 1.244366 0.131806 -2.481546 13 1 0 2.022372 -0.859028 1.629335 14 1 0 -1.234114 0.323264 2.465512 15 1 0 -1.992915 -1.023202 -1.578443 16 1 0 0.465066 2.622373 0.712394 17 1 0 2.015342 -1.001041 -1.558303 18 1 0 1.237943 0.329549 2.467608 19 1 0 -2.013938 -0.876446 1.636793 20 1 0 2.325402 0.727797 1.293655 21 1 0 -2.334794 0.706122 1.301900 22 1 0 -0.963685 2.584282 -0.107929 23 1 0 -1.237642 0.136958 -2.482085 24 1 0 2.334935 0.602291 -1.338451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3930365 1.3904670 1.3610594 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Tue Jul 03 22:19:12 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.0419855531 Hartrees. Leave Link 301 at Tue Jul 03 22:19:14 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11126. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Tue Jul 03 22:19:33 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 03 22:19:35 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Tue Jul 03 22:19:36 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.952186346242752D+03 DIIS: error= 1.24D-01 at cycle 1. T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=7.9D-11 RMSDP=4.96D-02 MaxDP=9.33D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-02 CP: 4.04D-01 E=-0.958951168407621D+03 Delta-E= -6.764822164870 DIIS: error= 2.89D-01 at cycle 2. T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.41D-02 MaxDP=6.98D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 5.62D-01 5.26D-01 E=-0.958340072664175D+03 Delta-E= 0.611095743446 DIIS: error= 2.48D-01 at cycle 3. Coeff:-0.524D+00-0.476D+00 T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.76D-02 MaxDP=3.63D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-02 CP: 4.86D-01 6.75D-01 5.56D-01 E=-0.964591850189085D+03 Delta-E= -6.251777524910 DIIS: error= 5.44D-02 at cycle 4. Coeff:-0.124D+00 0.406D-02-0.880D+00 T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.56D-03 MaxDP=7.93D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.74D-03 CP: 4.72D-01 7.19D-01 5.03D-01 8.79D-01 E=-0.964693813764083D+03 Delta-E= -0.101963574998 DIIS: error= 3.03D-02 at cycle 5. Coeff:-0.401D-01 0.463D-01-0.503D+00-0.503D+00 T= 780. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.7D-12 RMSDP=1.61D-03 MaxDP=4.73D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-03 CP: 4.70D-01 7.22D-01 4.98D-01 9.02D-01 6.75D-01 E=-0.964734616676853D+03 Delta-E= -0.040802912770 DIIS: error= 3.89D-03 at cycle 6. Coeff:-0.453D-02 0.534D-02-0.298D-01 0.887D-01-0.106D+01 T= 531. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.22D-04 MaxDP=8.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-04 CP: 4.69D-01 7.22D-01 4.98D-01 9.10D-01 5.98D-01 CP: 1.10D+00 E=-0.964735671408527D+03 Delta-E= -0.001054731674 DIIS: error= 1.18D-03 at cycle 7. Coeff:-0.124D-02 0.131D-02 0.250D-03 0.510D-01-0.466D+00-0.585D+00 T= 359. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.69D-05 MaxDP=1.89D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.16D-05 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.02D-01 CP: 1.11D+00 1.07D+00 E=-0.964735754607678D+03 Delta-E= -0.000083199150 DIIS: error= 4.28D-04 at cycle 8. Coeff: 0.175D-03-0.529D-03 0.769D-02-0.134D-03-0.224D-01-0.149D+00 Coeff:-0.836D+00 RMSDP=4.57D-05 MaxDP=1.47D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-05 CP: 4.69D-01 7.22D-01 4.97D-01 9.09D-01 6.06D-01 CP: 1.12D+00 1.13D+00 1.15D+00 E=-0.964735768700060D+03 Delta-E= -0.000014092383 DIIS: error= 1.73D-04 at cycle 9. Coeff: 0.349D-04 0.775D-04-0.220D-02-0.324D-02 0.215D-01 0.765D-01 Coeff: 0.407D+00-0.150D+01 RMSDP=3.50D-05 MaxDP=1.35D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.12D+00 1.17D+00 1.32D+00 1.71D+00 E=-0.964735773318981D+03 Delta-E= -0.000004618920 DIIS: error= 9.48D-05 at cycle 10. Coeff:-0.370D-04 0.139D-03-0.228D-02 0.756D-03 0.827D-02 0.509D-01 Coeff: 0.261D+00 0.183D-01-0.134D+01 RMSDP=2.36D-05 MaxDP=9.09D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.20D+00 1.43D+00 2.20D+00 1.58D+00 E=-0.964735774841423D+03 Delta-E= -0.000001522442 DIIS: error= 4.23D-05 at cycle 11. Coeff:-0.263D-04 0.799D-04-0.978D-03 0.123D-02 0.216D-02 0.165D-01 Coeff: 0.785D-01 0.335D+00-0.666D+00-0.766D+00 RMSDP=1.17D-05 MaxDP=4.34D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.21D+00 1.49D+00 2.45D+00 1.90D+00 CP: 1.30D+00 E=-0.964735775194442D+03 Delta-E= -0.000000353019 DIIS: error= 1.74D-05 at cycle 12. Coeff:-0.857D-05 0.981D-05 0.548D-04 0.336D-03-0.132D-04-0.400D-02 Coeff:-0.215D-01 0.147D+00 0.679D-01-0.219D+00-0.971D+00 RMSDP=5.42D-06 MaxDP=1.97D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.56D-07 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.21D+00 1.51D+00 2.56D+00 2.08D+00 CP: 1.47D+00 1.14D+00 E=-0.964735775259232D+03 Delta-E= -0.000000064791 DIIS: error= 6.18D-06 at cycle 13. Coeff:-0.436D-07-0.338D-05 0.422D-04-0.132D-03 0.217D-03-0.731D-03 Coeff:-0.180D-02-0.160D-01 0.636D-01 0.672D-01 0.137D+00-0.125D+01 RMSDP=2.12D-06 MaxDP=7.34D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.60D+00 2.14D+00 CP: 1.56D+00 1.28D+00 1.33D+00 E=-0.964735775267968D+03 Delta-E= -0.000000008735 DIIS: error= 2.09D-06 at cycle 14. Coeff: 0.736D-06-0.269D-05 0.141D-04-0.995D-04 0.112D-03 0.604D-04 Coeff: 0.121D-02-0.198D-01 0.316D-01 0.583D-01 0.153D+00-0.575D+00 Coeff:-0.650D+00 RMSDP=7.58D-07 MaxDP=2.53D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.17D+00 CP: 1.59D+00 1.34D+00 1.50D+00 1.30D+00 E=-0.964735775268889D+03 Delta-E= -0.000000000921 DIIS: error= 6.95D-07 at cycle 15. Coeff: 0.420D-06-0.289D-06-0.867D-05 0.575D-05-0.527D-04 0.301D-03 Coeff: 0.904D-03-0.133D-02-0.665D-02 0.404D-02 0.174D-01 0.183D+00 Coeff:-0.131D+00-0.107D+01 RMSDP=2.79D-07 MaxDP=8.69D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.17D+00 CP: 1.60D+00 1.37D+00 1.57D+00 1.56D+00 1.28D+00 E=-0.964735775268767D+03 Delta-E= 0.000000000123 DIIS: error= 2.28D-07 at cycle 16. Coeff: 0.230D-07 0.161D-06-0.140D-05 0.637D-05-0.828D-05-0.254D-05 Coeff:-0.115D-03 0.131D-02-0.197D-02-0.317D-02-0.830D-02 0.527D-01 Coeff: 0.600D-01 0.173D+00-0.127D+01 RMSDP=9.88D-08 MaxDP=2.88D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.18D+00 CP: 1.61D+00 1.37D+00 1.59D+00 1.69D+00 1.46D+00 CP: 1.54D+00 E=-0.964735775268589D+03 Delta-E= 0.000000000177 DIIS: error= 7.59D-08 at cycle 17. Coeff:-0.444D-07 0.108D-06 0.604D-06 0.622D-06 0.647D-05-0.390D-04 Coeff:-0.123D-03 0.415D-03 0.237D-03-0.129D-02-0.358D-02-0.460D-02 Coeff: 0.389D-01 0.175D+00-0.114D+00-0.109D+01 RMSDP=3.60D-08 MaxDP=9.51D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 4.15D-09 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.18D+00 CP: 1.61D+00 1.38D+00 1.60D+00 1.75D+00 1.56D+00 CP: 1.87D+00 1.42D+00 E=-0.964735775268299D+03 Delta-E= 0.000000000290 DIIS: error= 3.84D-08 at cycle 18. Coeff:-0.375D-07 0.412D-07 0.722D-06-0.993D-06 0.615D-05-0.243D-04 Coeff:-0.491D-04-0.343D-04 0.564D-03-0.164D-03-0.435D-03-0.139D-01 Coeff: 0.125D-01 0.703D-01 0.246D+00-0.546D+00-0.769D+00