Gaussian 09 GINC-N150 CRAIGMI /home/michael/molsimp_comfiles/Ru_3a1_24_OH/Ru_3a1_24_OH.com auto generated ES64L-G09RevE.01 22-Jul-2021 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 132 C1[X(C21H17N4O3Ru)] C1[X(C21H17N4O3Ru)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpsshpop=(regular, npa) 457.3196999999998 1 3 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;28,27,29,26,30,25;39,38,40,37,41,36;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHO1NC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s1;s25;s26;s27;s28;s25s29;s26;s27;s28;s29;s30;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/800288/Gau-77561.inp" -scrdir="/localscratch/800288/" chk=Ru_3a1_24_oxo_LS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Ru_3a1_24_OH/Ru_3a1_24_OH.com auto gene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 102 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 25 25 26 26 27 27 28 28 29 29 30 36 36 37 37 38 38 39 39 40 40 41 4 15 16 24 25 36 3 4 5 6 16 7 17 8 18 9 19 10 16 11 15 12 20 13 21 14 22 15 23 26 30 27 31 28 32 29 33 30 34 35 37 41 38 42 39 43 40 44 41 45 46 2.1506 2.2491 2.1 2.08 2.1 2.1 1.2204 1.2796 1.5359 1.403 1.3533 1.4016 1.0824 1.4003 1.0823 1.4006 1.081 1.4599 1.3381 1.4014 1.3721 1.3967 1.0811 1.3973 1.0823 1.3972 1.0822 1.3608 1.0817 1.3743 1.3733 1.391 1.0607 1.3862 1.0828 1.396 1.0826 1.4025 1.0786 1.0811 1.3755 1.374 1.3959 1.0735 1.3889 1.0828 1.3896 1.0824 1.3978 1.0821 1.0742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 4 4 4 15 15 15 15 16 16 24 24 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 1 1 10 1 1 5 1 1 26 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 15 16 24 25 36 16 24 25 36 25 36 25 36 4 5 5 3 6 16 16 7 17 17 8 18 18 9 19 19 10 16 16 11 15 15 12 20 20 13 21 21 14 22 22 15 23 23 10 14 14 5 9 9 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 152.5292 81.4966 98.5034 93.5555 86.4445 71.0327 108.9673 86.6004 93.3996 90.0 90.0 90.0 90.0 120.4346 121.6651 117.6169 111.8027 122.4322 118.1551 119.3608 119.0098 120.9872 119.9822 119.9805 119.9947 119.9901 118.2388 119.979 121.7777 127.8102 120.6626 111.5259 124.7104 114.8248 120.3319 118.8349 121.6066 119.553 120.0568 119.9875 119.9534 119.4769 120.2748 120.2475 120.1292 120.1224 119.7461 116.3026 122.0784 121.1637 110.1753 124.5185 122.4477 125.8591 115.6136 118.5264 121.9733 122.4649 115.5619 119.4411 120.1048 120.4541 119.4156 120.0374 120.5469 119.4736 119.8394 120.687 121.1679 120.1295 118.702 121.1452 120.2947 118.56 121.4986 121.8594 116.6421 119.5627 120.2179 120.2191 119.3875 120.2121 120.4003 119.6078 120.0744 120.3176 121.381 121.4936 117.1254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 A92 A93 16 25 16 25 1 1 1 1 24 36 24 36 4 4 4 4 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 15 16 24 25 36 4 4 16 16 24 24 25 25 36 36 4 4 15 15 25 25 36 36 4 4 15 15 16 16 24 24 26 26 30 30 4 4 15 15 16 16 24 24 2 5 2 2 4 4 3 3 16 16 3 3 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 16 16 8 8 10 10 9 9 15 15 9 9 11 11 10 10 20 20 11 11 21 21 12 12 22 22 13 13 23 23 1 1 30 30 1 1 26 26 25 25 31 31 26 26 32 32 27 27 33 33 28 28 34 34 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 25 25 25 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 4 4 5 5 5 5 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 3 3 3 3 3 10 14 10 14 10 14 10 14 10 14 5 9 5 9 5 9 5 9 26 30 26 30 26 30 26 30 37 41 37 41 37 41 37 41 37 41 37 41 1 1 6 16 6 16 7 17 7 17 1 9 1 9 8 18 8 18 9 19 9 19 10 16 10 16 11 15 11 15 1 5 1 5 12 20 12 20 1 14 1 14 13 21 13 21 14 22 14 22 15 23 15 23 1 10 1 10 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 25 35 25 35 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 46 0.9856 0.9856 -179.0144 -88.4822 91.5178 -8.6111 179.0521 -8.6111 179.0521 171.3889 -0.9479 82.5588 -89.7781 -97.4412 90.2219 -5.7877 -166.9519 174.2123 13.0481 87.8073 -73.3569 -92.1927 106.6431 118.4124 -61.2335 -34.0656 146.2885 36.9323 -142.7135 -143.0677 37.2865 27.8249 -152.1336 -151.8209 28.2205 -90.5875 89.454 61.8905 -118.068 -9.1074 170.934 170.8926 -9.066 177.6793 3.6917 -5.9686 176.6692 167.9404 -9.4218 -174.9032 3.4379 2.4283 -179.2306 9.515 171.1404 -167.9305 -6.3052 1.4607 179.3171 -176.8974 0.9591 -1.7264 177.5152 -179.583 -0.3413 177.599 -1.9381 -1.6283 178.8347 1.4786 -174.3247 -178.9495 5.2472 165.0486 6.0942 -14.5582 -173.5127 -176.2759 2.867 -0.6893 178.4536 4.6038 177.016 -171.3996 1.0127 0.1647 179.6055 -178.9961 0.4447 0.0525 179.7316 -179.3885 0.2906 0.2502 179.6942 -179.4289 0.015 171.182 -0.7873 -8.264 179.7666 179.9692 -0.0623 -0.3943 179.5742 -179.7643 0.5321 0.5624 -179.1412 -0.0009 179.9099 -179.9714 -0.0607 0.2307 -179.9074 -179.6798 0.1822 -0.0652 179.8312 -179.9264 -0.03 -0.3396 179.3681 179.7649 -0.5274 179.716 -0.2764 -0.3247 179.6829 179.8249 -0.1379 -0.1347 179.9025 0.4993 -179.7015 -179.5079 0.2912 -0.2082 179.8316 179.9926 0.0324 -0.2359 179.9537 179.7242 -0.0862 0.4159 -179.6197 -179.7741 0.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 88139 LenC2= 13452 LenP2D= 42709. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 534 RedAO= T EigKep= 3.29D-04 NBF= 534 NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534 Berny optimization. local minimum Step number 38 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00218 0.00395 0.00551 0.00779 0.00909 0.00992 0.01172 0.01374 0.01621 0.01698 0.01787 0.01862 0.01906 0.01958 0.02032 0.02058 0.02061 0.02069 0.02083 0.02086 0.02090 0.02101 0.02121 0.02123 0.02130 0.02138 0.02154 0.02165 0.02188 0.02194 0.02204 0.02217 0.02225 0.02243 0.02248 0.02287 0.02366 0.02983 0.03575 0.04347 0.05840 0.06148 0.07306 0.08495 0.09446 0.09944 0.12084 0.12788 0.14278 0.14625 0.15416 0.15805 0.15910 0.15977 0.15987 0.15992 0.15998 0.16000 0.16002 0.16004 0.16016 0.16029 0.16068 0.16073 0.16168 0.16303 0.16581 0.17260 0.19939 0.21459 0.21733 0.21965 0.21997 0.22046 0.22110 0.22233 0.22412 0.22862 0.23170 0.23730 0.23876 0.24898 0.25501 0.25809 0.27549 0.28681 0.35604 0.35657 0.35658 0.35687 0.35703 0.35709 0.35724 0.35734 0.35740 0.35747 0.35797 0.35862 0.35872 0.36171 0.36204 0.36752 0.37160 0.38691 0.39456 0.41677 0.42138 0.42269 0.42725 0.43234 0.43738 0.44453 0.45220 0.45535 0.45920 0.46086 0.46133 0.46245 0.46402 0.47234 0.47331 0.48293 0.49256 0.49620 0.49853 0.50270 0.50932 0.52628 0.53725 0.66764 0.95971 -2.42242332e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 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2.07220 2.10572 2.10526 2.07830 2.12239 2.08249 2.13043 2.02736 2.12539 3.20734 3.02947 3.15511 3.13146 -0.01145 -0.00907 3.11900 -1.59999 1.55173 0.00517 -3.12742 0.00281 -3.12978 -3.12567 0.02493 1.56680 -1.56580 -1.53297 1.61762 0.01724 3.12489 -3.12546 -0.01780 1.52972 -1.64581 -1.50061 1.60705 2.23708 -0.89375 -0.43348 2.71888 0.91074 -2.22009 -2.16595 0.98641 0.03755 3.10131 -3.04421 0.01955 -2.20055 0.91354 0.47020 -2.69889 -0.87257 2.24153 2.20266 -0.96643 -3.13859 0.00078 0.01952 -3.13039 -3.11992 0.01336 3.12625 -0.01090 -0.00647 3.13957 -0.02174 -3.12778 3.11208 0.00604 0.00168 -3.13623 3.13877 0.00085 0.00358 -3.13376 3.14151 0.00416 -3.13781 -0.00425 -0.00049 3.13307 -0.03334 3.10904 3.11587 -0.02494 -3.10656 -0.00051 0.02812 3.13417 3.13802 -0.00586 -0.00440 3.13490 0.01078 -3.13937 -3.13006 0.00298 0.00177 -3.14071 -3.13751 0.00319 0.00215 -3.14093 -3.13855 0.00156 -0.00367 3.13887 3.13937 -0.00128 3.13339 0.00110 -0.00909 -3.14139 -3.12794 0.01630 0.00257 -3.13638 3.13387 -0.01079 0.00231 3.14083 -0.00496 3.14045 3.13389 -0.00388 0.00247 -3.13871 3.14015 -0.00103 0.00212 -3.13927 -3.13989 0.00191 -0.00465 3.14018 3.13675 -0.00161 3.11353 -0.03145 0.00029 3.13849 -3.12070 0.02335 -0.00471 3.13934 0.00312 -3.14102 -3.13497 0.00407 -0.00216 3.13963 -3.14114 0.00065 -0.00200 3.14056 3.13939 -0.00123 0.00558 -3.13861 -3.13696 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001793 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.005998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 25 25 26 26 27 27 28 28 29 29 30 36 36 37 37 38 38 39 39 40 40 41 4 15 16 24 25 36 3 4 5 6 16 7 17 8 18 9 19 10 16 11 15 12 20 13 21 14 22 15 23 26 30 27 31 28 32 29 33 30 34 35 37 41 38 42 39 43 40 44 41 45 46 2.1342 2.0822 2.0821 1.7923 2.1242 2.1278 1.244 1.3042 1.5097 1.3905 1.3429 1.4011 1.0834 1.3968 1.0844 1.4007 1.083 1.477 1.3483 1.3948 1.3751 1.3948 1.0832 1.3943 1.0842 1.3925 1.0835 1.3472 1.0831 1.3507 1.3529 1.391 1.0823 1.3953 1.0838 1.3964 1.0848 1.3899 1.0838 1.083 1.3503 1.3529 1.3911 1.0822 1.3954 1.0838 1.3964 1.0848 1.3898 1.0839 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 4 4 4 15 15 15 15 16 16 24 24 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 1 1 10 1 1 5 1 1 26 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 15 16 24 25 36 16 24 25 36 25 36 25 36 4 5 5 3 6 16 16 7 17 17 8 18 18 9 19 19 10 16 16 11 15 15 12 20 20 13 21 21 14 22 22 15 23 23 10 14 14 5 9 9 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 153.0585 76.0381 107.7243 86.8591 86.73 77.0205 99.2156 93.2653 92.7112 90.357 88.6571 90.5997 90.8012 123.8797 120.6911 115.4291 116.9107 126.3836 113.0949 120.5197 117.8792 120.3827 121.7376 120.7735 119.8075 119.4186 118.5602 120.4454 120.9939 127.6582 119.3032 113.037 124.0477 115.3205 120.6318 119.563 119.7902 120.6466 119.173 120.0382 120.7888 119.1151 121.635 119.2498 121.8976 122.1861 115.9163 116.1102 124.269 119.6189 118.515 118.4917 122.9628 125.3364 115.7058 118.955 122.0128 117.2249 120.762 119.1593 119.218 121.6223 118.7245 120.6476 120.6279 119.106 121.576 119.318 122.0415 116.2062 121.7521 125.4497 115.5715 118.9602 122.0024 117.2802 120.7171 119.1663 119.2306 121.6029 118.7284 120.6485 120.6231 119.0773 121.6054 119.3173 122.0645 116.1589 121.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 A91 A92 16 25 16 1 1 1 24 36 24 4 4 4 -1 -1 -2 183.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5892 180.7758 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 15 16 24 25 36 4 4 16 16 24 24 25 25 36 36 4 4 15 15 25 25 36 36 4 4 15 15 16 16 24 24 26 26 30 30 4 4 15 15 16 16 24 24 2 5 2 2 4 4 3 3 16 16 3 3 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 16 16 8 8 10 10 9 9 15 15 9 9 11 11 10 10 20 20 11 11 21 21 12 12 22 22 13 13 23 23 1 1 30 30 1 1 26 26 25 25 31 31 26 26 32 32 27 27 33 33 28 28 34 34 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 25 25 25 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 4 4 5 5 5 5 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 3 3 3 3 3 10 14 10 14 10 14 10 14 10 14 5 9 5 9 5 9 5 9 26 30 26 30 26 30 26 30 37 41 37 41 37 41 37 41 37 41 37 41 1 1 6 16 6 16 7 17 7 17 1 9 1 9 8 18 8 18 9 19 9 19 10 16 10 16 11 15 11 15 1 5 1 5 12 20 12 20 1 14 1 14 13 21 13 21 14 22 14 22 15 23 15 23 1 10 1 10 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 25 35 25 35 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 -0.6511 -0.5286 178.6956 -91.6787 88.8994 0.276 -179.2101 0.154 -179.3321 -179.0936 1.4203 89.7674 -89.7186 -87.8408 92.6732 0.9942 179.0467 -179.0627 -1.0103 87.6687 -94.2789 -85.9697 92.0827 128.1788 -51.2017 -24.837 155.7826 52.1826 -127.1978 -124.1029 56.5167 2.134 177.6633 -174.4409 1.0885 -126.1033 52.3031 26.9234 -154.6702 -50.0133 128.3931 126.1888 -55.4048 -179.8227 0.0537 1.1234 -179.3578 -178.7572 0.7615 179.1202 -0.6298 -0.3659 179.8841 -1.2494 -179.2093 178.3008 0.3409 0.0892 -179.6897 179.8357 0.0567 0.215 -179.532 179.9948 0.2478 -179.7679 -0.2538 -0.0223 179.4918 -1.9247 178.115 178.5357 -1.4246 -177.9814 -0.0211 1.6006 179.5609 179.789 -0.3451 -0.2527 179.6132 0.6211 -179.8675 -179.3407 0.1708 0.1016 -179.9503 -179.7632 0.185 0.1238 -179.9648 -179.824 0.0875 -0.2115 179.8448 179.8749 -0.0688 179.5327 0.0635 -0.5203 -179.9895 -179.2152 0.9538 0.1468 -179.6842 179.5507 -0.6204 0.1284 179.9573 -0.2806 179.9415 179.5445 -0.2333 0.1391 -179.8345 179.9114 -0.0621 0.1199 -179.8682 -179.9066 0.1053 -0.2614 179.9191 179.727 -0.0925 178.381 -1.7939 0.024 179.849 -178.793 1.3426 -0.2767 179.8589 0.1766 -179.959 -179.6425 0.2219 -0.1272 179.8959 -179.9883 0.0349 -0.1104 179.9444 179.8664 -0.0787 0.3208 -179.8224 -179.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 17 18 19 20 21 22 23 31 32 33 34 35 42 43 44 45 46 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 26 27 28 29 30 37 38 39 40 41 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 25 36 6-31+g(d) 1 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 419 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 46 46 46 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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6.338234 6.642350 5.966855 6.035854 6.830292 6.532760 5.351054 5.019266 6.518187 7.274423 8.654776 9.300205 8.692298 7.318354 6.905123 9.315231 10.383548 9.378944 6.967434 2.397765 1.391117 0.000000 4.910663 6.156760 5.518937 5.162464 5.614804 6.380576 6.810034 6.561801 5.818022 5.923460 6.797381 7.249192 6.901244 6.042820 5.516202 5.330056 6.883834 7.591664 7.185456 7.349992 8.085203 7.509905 6.037812 5.220133 7.016653 7.957348 9.300630 9.769324 8.984689 7.597928 7.750914 10.066557 10.845296 9.537647 7.058543 2.787679 2.402956 1.395355 0.000000 4.318167 5.475370 4.876419 4.304798 5.312721 6.282902 6.944859 6.772810 5.870198 6.016703 7.079596 7.530557 7.014789 5.944783 5.386323 5.105218 6.735826 7.820959 7.539867 7.739521 8.467622 7.620014 5.762295 4.397009 6.323063 7.418398 8.693242 8.985719 8.064485 6.695231 7.397921 9.556275 10.040219 8.508283 6.023850 2.399660 2.744538 2.402124 1.396437 0.000000 2.973733 4.637480 3.852561 3.091509 4.327530 5.474509 6.181352 5.945796 4.894726 5.024239 6.206496 6.687986 6.123108 4.925063 4.278030 4.008595 6.021878 7.151136 6.778895 6.935067 7.695646 6.787757 4.726814 3.115746 4.940498 6.062868 7.319410 7.599801 6.696773 5.320237 6.107312 8.201193 8.656493 7.181859 4.693418 1.352925 2.328659 2.742573 2.401664 1.389806 0.000000 3.175784 5.632249 4.572479 4.396880 3.855691 4.546510 4.450993 3.674239 2.816634 2.652264 3.427365 4.074390 4.077664 3.436732 2.682155 2.960701 5.454817 5.320954 4.131175 3.973830 4.945542 4.945733 3.970405 4.206569 5.045168 5.519928 6.905485 7.751588 7.399320 6.109595 4.972817 7.436155 8.818344 8.247278 6.060542 2.081813 1.082233 2.155102 3.391534 3.826398 3.295529 0.000000 5.251463 6.864825 6.081562 5.972823 5.612753 6.086486 6.058911 5.582960 5.085549 5.071900 5.587249 6.060466 6.052227 5.571865 5.077703 5.115912 6.746646 6.708308 5.924640 5.946640 6.722496 6.704717 5.905849 5.933918 7.301003 7.927480 9.315138 10.065686 9.554891 8.200130 7.436677 9.890294 11.144540 10.294516 7.926867 3.364484 2.140633 1.083797 2.169468 3.398952 3.825515 2.473218 0.000000 5.994780 6.981983 6.452307 6.155681 6.561196 7.224002 7.627284 7.431040 6.786492 6.902156 7.693208 8.113206 7.795002 7.016378 6.546411 6.348004 7.653196 8.330276 8.001703 8.192129 8.886838 8.351552 7.003580 6.245085 8.098129 9.039829 10.383922 10.844934 10.038528 8.653952 8.817984 11.145575 11.918924 10.562271 8.078489 3.872443 3.392812 2.160309 1.084764 2.161017 3.391470 4.300068 2.516297 0.000000 5.100538 5.867497 5.435726 4.818025 6.085589 7.063007 7.837708 7.758348 6.860186 7.038700 8.131593 8.555128 7.968152 6.856442 6.341164 5.999318 7.407865 8.698858 8.562730 8.807711 9.499577 8.522151 6.564951 4.967346 6.985968 8.164314 9.379757 9.538533 8.507792 7.179348 8.245436 10.296007 10.564031 8.830342 6.386973 3.367147 3.827556 3.398867 2.170529 1.083865 2.140441 4.908968 4.320300 2.517041 0.000000 2.907658 4.392780 3.682370 2.682039 4.468830 5.723974 6.581387 6.416250 5.302659 5.456348 6.718632 7.177966 6.508236 5.202444 4.575713 4.244796 6.203219 7.583294 7.319074 7.495465 8.224162 7.141262 4.857837 2.736438 4.573983 5.821154 6.967799 7.060394 6.025630 4.692918 6.056424 7.927184 8.081295 6.390290 3.919673 2.072592 3.287761 3.824714 3.398274 2.165680 1.083127 4.149537 4.906931 4.309667 2.491017 0.000000 C21H17N4O3Ru(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.3196999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;28,27,29,26,30,25;39,38,40,37,41,36;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHO1NC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s1;s25;s26;s27;s28;s25s29;s26;s27;s28;s29;s30;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1958901 0.1582509 0.1410383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 560 561 561 561 MxSgAt= 46 MxSgA2= 46. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 88139 LenC2= 13457 LenP2D= 42807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 534 RedAO= T EigKep= 2.99D-04 NBF= 534 NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 564 564 565 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1344.41161017998 -1346.16251029327 -1.750900113298 -1340.74859118016 5.413919113114 -1342.34881387448 -1.600222694318 -1348.28186110330 -5.933047228827 -1347.96260956703 0.319251536277 -1348.47303675938 -0.510427192352 -1348.75463259085 -0.281595831475 -1349.02030889678 -0.265676305927 -1349.03016984430 -0.009860947518 -1349.03295975126 -0.002789906958 -1349.03374406178 -0.000784310521 -1349.03416791327 -0.000423851492 -1349.03427343470 -0.000105521431 -1349.03432816552 -0.000054730814 -1349.03437521534 -0.000047049826 -1349.03441203300 -0.000036817654 -1349.03441791214 -0.000005879147 -1349.03441926127 -0.000001349124 -1349.03441969645 -0.000000435181 -1349.03441982294 -0.000000126492 -1349.03441986234 -0.000000039396 -1349.03441988053 -0.000000018189 -1349.03441989870 -0.000000018175 -1349.03441991013 -0.000000011431 -1349.03441991854 -0.000000008409 -1349.03441992045 -0.000000001904 -1349.03441992142 -0.000000000979 -1349.03441992156 -0.000000000135 -1349.03441992158 -0.000000000025 -1349.03441992160 -0.000000000018 -1349.03441992163 -0.000000000025 -1349.03441992 32 2.0126 1.278227034137e+03 -9.142599838956e+03 3.489507223442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 997296 IEndB= 997296 NGot= 13421772800 MDV= 13421101785 LenX= 13421101785 LenY= 13420779729 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Ru O C O C C C C C C C C C C N N H H H H H H H O N C C C C C H H H H H N C C C C C H H H H H 99 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 17 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 0.00037 0.00056 0.00605 0.00320 -0.00221 0.00212 -0.00184 0.00196 -0.00293 0.00077 -0.00065 0.00232 0.00268 0.02138 -0.02178 0.00032 -0.00025 0.00011 -0.00016 0.00009 0.00036 0.00035 0.16928 -0.00754 -0.00022 -0.00034 -0.00001 -0.00059 -0.00287 -0.00004 -0.00007 -0.00001 0.00007 0.00017 -0.00756 -0.00034 -0.00039 0.00021 -0.00102 -0.00195 -0.00006 -0.00005 0.00009 0.00023 0.00040 0.00100 -0.11216 0.31424 -1.83398 1.80080 -1.24238 1.19332 -1.03244 1.09997 -1.64534 0.43445 -0.36741 1.30588 1.50622 3.45360 -3.51878 0.70817 -0.56599 0.24918 -0.35053 0.20343 0.79923 0.79168 -51.30987 -1.21753 -0.12251 -0.19065 -0.00763 -0.33249 -1.61186 -0.09750 -0.16076 -0.02231 0.16517 0.38369 -1.22057 -0.19075 -0.22032 0.11777 -0.57574 -1.09747 -0.13464 -0.12136 0.19417 0.51102 0.89544 0.00036 -0.04002 0.11213 -0.65441 0.64257 -0.44331 0.42581 -0.36840 0.39250 -0.58710 0.15502 -0.13110 0.46597 0.53746 1.23233 -1.25559 0.25269 -0.20196 0.08891 -0.12508 0.07259 0.28519 0.28249 -18.30864 -0.43445 -0.04371 -0.06803 -0.00272 -0.11864 -0.57515 -0.03479 -0.05736 -0.00796 0.05894 0.13691 -0.43553 -0.06806 -0.07862 0.04202 -0.20544 -0.39160 -0.04804 -0.04331 0.06929 0.18234 0.31952 0.00033 -0.03741 0.10482 -0.61175 0.60068 -0.41441 0.39805 -0.34439 0.36691 -0.54883 0.14492 -0.12256 0.43559 0.50242 1.15200 -1.17374 0.23622 -0.18879 0.08312 -0.11692 0.06786 0.26659 0.26408 -17.11513 -0.40613 -0.04086 -0.06360 -0.00255 -0.11091 -0.53766 -0.03252 -0.05362 -0.00744 0.05509 0.12798 -0.40714 -0.06363 -0.07349 0.03928 -0.19205 -0.36608 -0.04491 -0.04048 0.06477 0.17046 0.29869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -0.252436 0.001924 -0.010829 -0.078886 0.001480 -0.008051 0.009289 -0.006142 0.000218 -0.008438 0.000272 -0.003700 -0.000692 -0.011646 -0.021749 -0.016703 -0.001716 -0.000973 -0.001247 -0.001136 -0.000874 -0.001715 -0.008680 1.897576 0.009990 0.009045 0.003317 0.004113 0.002961 0.011476 0.005572 0.002631 0.002342 0.002856 0.007430 0.006972 0.007197 0.001956 0.004480 0.004921 0.009103 0.000832 0.001425 0.002031 0.004606 0.030379 0.010025 -0.001789 0.000708 0.170537 -0.009675 0.000644 -0.006555 0.001231 -0.000291 0.008280 0.002429 0.003830 0.006293 0.014188 0.055753 0.010371 -0.001365 -0.001795 -0.000416 0.001112 0.001592 0.002994 0.012076 -0.194452 -0.005461 -0.004492 -0.002402 -0.003155 -0.000753 -0.001808 -0.003520 -0.001500 -0.001226 -0.000991 0.001766 -0.006673 -0.006038 -0.001321 -0.004403 -0.002396 -0.013166 -0.003243 -0.001070 -0.001140 -0.002448 -0.018211 0.242411 -0.000135 0.010121 -0.091652 0.008196 0.007407 -0.002734 0.004911 0.000072 0.000158 -0.002702 -0.000129 -0.005600 -0.002541 -0.034004 0.006332 0.003081 0.002768 0.001663 0.000024 -0.000718 -0.001279 -0.003395 -1.703125 -0.004530 -0.004553 -0.000915 -0.000957 -0.002208 -0.009668 -0.002052 -0.001130 -0.001116 -0.001865 -0.009196 -0.000299 -0.001158 -0.000635 -0.000077 -0.002525 0.004064 0.002411 -0.000355 -0.000891 -0.002158 -0.012167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -0.039557 0.000972 -0.002386 -0.050643 0.000923 -0.002206 0.005620 -0.003134 0.002229 -0.005484 0.000342 -0.002935 -0.003129 -0.005516 -0.025074 -0.006427 -0.000078 0.000125 -0.000538 -0.001008 -0.000876 -0.001220 -0.003196 0.349808 0.003098 -0.002563 -0.000617 0.001447 0.002782 0.006918 -0.004638 -0.000689 0.000512 0.002822 0.019525 0.001216 0.005308 0.001428 0.001566 0.001115 0.004208 0.004111 0.001162 0.000670 0.000365 -0.000212 -0.020549 0.002073 0.001623 -0.000471 0.006337 -0.003173 0.003530 -0.002471 0.001922 -0.002970 -0.000129 -0.000909 0.000565 0.001138 0.001052 -0.000418 -0.000524 -0.000841 -0.000917 -0.000820 -0.000222 0.000193 0.000486 0.353702 -0.010884 -0.003616 -0.001724 -0.001575 -0.000598 -0.003140 -0.005197 -0.001205 -0.000298 0.000611 -0.002209 0.005493 0.006794 0.002662 0.001966 0.000872 0.004976 0.007358 0.001842 0.000657 -0.000742 -0.000004 0.040753 -0.005149 -0.012408 0.003144 -0.005524 -0.001404 0.002219 0.001638 0.009082 0.006476 0.002873 0.000834 0.000146 -0.008238 0.001825 0.003666 -0.000788 0.000592 0.001459 0.002007 0.000567 -0.001063 -0.005497 -0.344285 -0.000449 0.000141 -0.000227 0.000758 -0.001801 0.004711 0.002302 0.000151 0.000012 0.000416 -0.000445 0.003377 0.004344 0.000573 0.001620 0.000509 0.011349 0.004373 0.000713 0.000208 -0.000065 0.001973 0.9895 0.1413 0.0291 -0.1338 0.9743 -0.181 -0.0539 0.1752 0.983 -0.2587 0.0079 0.2508 6.339 -0.193 -6.145 2.262 -0.069 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-0.258 0.832 14 C 13 -0.2608 -0.0919 0.961 0.923 0.268 0.2761 -0.2829 0.959 0.0149 -0.0345 -0.0287 0.0632 -1.329 -1.107 2.437 -0.474 -0.395 0.869 -0.443 -0.369 0.813 15 N 14 0.975 0.2218 -0.0166 0.1138 -0.4337 0.8939 -0.1911 0.8734 0.448 -0.0182 0.0045 0.0137 -0.7 0.174 0.527 -0.25 0.062 0.188 -0.234 0.058 0.176 16 N 14 0.8984 0.4087 0.1609 -0.4275 0.8976 0.1073 -0.1006 -0.1652 0.9811 -0.0018 -0.0014 0.0033 -0.985 -0.759 1.743 -0.351 -0.271 0.622 -0.328 -0.253 0.582 17 H 1 -0.2698 0.9482 -0.1676 0.9416 0.2962 0.1602 -0.2016 0.1146 0.9727 -0.0019 -0.0011 0.003 -1.033 -0.575 1.607 -0.368 -0.205 0.574 -0.344 -0.192 0.536 18 H 1 0.955 0.2501 0.1594 -0.1432 0.8594 -0.4908 -0.2597 0.4459 0.8566 -0.0015 -0.0012 0.0027 -0.822 -0.619 1.441 -0.293 -0.221 0.514 -0.274 -0.206 0.481 19 H 1 0.7852 -0.1539 0.5998 0.5437 0.635 -0.5488 -0.2964 0.757 0.5823 -0.0016 -0.0015 0.0031 -0.835 -0.793 1.627 -0.298 -0.283 0.581 -0.279 -0.264 0.543 20 H 1 0.9527 0.2784 0.1221 -0.0527 -0.244 0.9683 -0.2994 0.9289 0.2178 -0.0012 -8.0E-4 0.002 -0.618 -0.453 1.071 -0.221 -0.162 0.382 -0.206 -0.151 0.357 21 H 1 0.9582 0.259 0.1216 -0.172 0.1818 0.9682 -0.2286 0.9486 -0.2188 -0.002 -0.0015 0.0035 -1.078 -0.807 1.885 -0.385 -0.288 0.673 -0.36 -0.269 0.629 22 H 1 0.9829 0.1675 0.0764 -0.1221 0.2821 0.9516 -0.1378 0.9447 -0.2977 -0.0092 -0.0051 0.0143 -4.902 -2.714 7.616 -1.749 -0.969 2.718 -1.635 -0.905 2.54 23 H 1 -0.1133 0.2284 0.967 -0.1225 0.9626 -0.2417 0.986 0.1459 0.0811 -1.8259 -0.1525 1.9784 132.119 11.038 -143.157 47.143 3.939 -51.082 44.07 3.682 -47.752 24 O 17 0.4817 -0.2165 0.8492 -0.0143 0.9669 0.2547 0.8762 0.1348 -0.4627 -0.0106 -0.0056 0.0162 -0.408 -0.217 0.625 -0.146 -0.077 0.223 -0.136 -0.072 0.209 25 N 14 0.2866 0.4985 0.8181 0.0205 0.8506 -0.5254 0.9578 -0.1673 -0.2336 -0.0057 -0.0046 0.0104 -0.769 -0.623 1.392 -0.275 -0.222 0.497 -0.257 -0.208 0.464 26 C 13 0.1894 0.929 0.3178 0.2799 -0.3613 0.8894 0.9412 -0.0795 -0.3285 -0.0026 -0.0014 0.004 -0.35 -0.183 0.533 -0.125 -0.065 0.19 -0.117 -0.061 0.178 27 C 13 -0.2362 0.9004 -0.3653 0.1644 0.4075 0.8983 0.9577 0.1521 -0.2443 -0.0038 -9.0E-4 0.0047 -0.516 -0.121 0.637 -0.184 -0.043 0.227 -0.172 -0.04 0.212 28 C 13 -0.2088 0.6529 0.7281 0.4917 -0.5735 0.6552 0.8454 0.4948 -0.2013 -0.0037 -0.0011 0.0047 -0.49 -0.145 0.635 -0.175 -0.052 0.227 -0.163 -0.048 0.212 29 C 13 0.2424 -0.4886 0.8382 -0.2954 0.7857 0.5435 0.9241 0.3793 -0.0462 -0.0133 -0.0012 0.0145 -1.788 -0.154 1.942 -0.638 -0.055 0.693 -0.596 -0.051 0.648 30 C 13 0.3381 0.9341 -0.1145 0.4346 -0.047 0.8994 0.8348 -0.3539 -0.4218 -0.0055 -0.0047 0.0102 -2.924 -2.499 5.423 -1.043 -0.892 1.935 -0.975 -0.834 1.809 31 H 1 0.2278 0.9357 0.2694 0.2177 -0.3186 0.9225 0.9491 -0.1515 -0.2762 -0.0016 -0.0015 0.0031 -0.867 -0.783 1.649 -0.309 -0.279 0.589 -0.289 -0.261 0.55 32 H 1 -0.1558 0.9437 -0.2919 0.0375 0.301 0.9529 0.9871 0.1375 -0.0823 -0.0013 -0.0011 0.0024 -0.701 -0.6 1.301 -0.25 -0.214 0.464 -0.234 -0.2 0.434 33 H 1 -0.4483 0.8818 -0.1466 -0.1704 0.0767 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-0.142 -0.107 0.249 -0.133 -0.1 0.233 40 C 13 -0.0584 0.8999 -0.4322 0.7195 -0.2621 -0.6431 0.692 0.3486 0.6322 -0.0189 0.0031 0.0158 -2.535 0.419 2.116 -0.905 0.15 0.755 -0.846 0.14 0.706 41 C 13 0.7516 -0.5353 -0.3853 0.2222 0.7555 -0.6163 0.621 0.3777 0.6868 -0.0059 -0.0056 0.0115 -3.131 -2.989 6.119 -1.117 -1.066 2.184 -1.044 -0.997 2.041 42 H 1 -0.5121 0.7976 0.3186 -0.3013 -0.5142 0.803 0.8043 0.3153 0.5036 -0.0015 -0.0015 0.003 -0.817 -0.802 1.618 -0.291 -0.286 0.577 -0.272 -0.267 0.54 43 H 1 -0.1402 0.9544 -0.2635 -0.2518 0.223 0.9417 0.9576 0.1983 0.2091 -0.0013 -0.001 0.0023 -0.691 -0.543 1.234 -0.247 -0.194 0.44 -0.231 -0.181 0.412 44 H 1 -0.0391 0.9926 0.1151 0.1129 -0.1101 0.9875 0.9928 0.0516 -0.1078 -0.0025 -0.0022 0.0047 -1.318 -1.193 2.51 -0.47 -0.426 0.896 -0.44 -0.398 0.837 45 H 1 -2.21300155e+00 6.87039442e+00 2.13098167e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 44 8 6 8 6 6 6 6 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 8 7 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 -0.047233556 0.020338478 -0.008497852 0.023168551 -0.029743053 -0.004678053 0.012567016 0.019030900 0.011153244 -0.028538812 0.036794644 0.000169355 0.017327565 -0.006984306 -0.002546188 -0.004755084 0.001458856 -0.001351137 -0.007407166 0.003724013 -0.000105347 0.002077493 -0.007405821 -0.001630781 0.003233670 0.006302761 -0.006992880 -0.009202706 0.015468379 0.002966090 -0.006099524 0.000736367 -0.001883468 -0.001829430 -0.002691299 -0.000361715 0.002906511 -0.001429019 -0.000714133 0.018801385 0.000511995 0.002667089 -0.018936727 -0.006755783 -0.001616460 -0.022465478 -0.037643044 0.013624006 -0.002296444 -0.001836950 -0.000855376 0.001229851 0.000105937 -0.000099565 -0.001060297 0.002354308 -0.000017936 0.001967687 -0.002404701 -0.000720477 0.001071612 0.001165533 0.000215093 -0.002157120 -0.000314820 -0.000484605 0.000634534 -0.007188784 -0.000671631 0.071245082 0.001303922 0.000788254 -0.001171185 -0.004057867 0.013816471 -0.022480521 -0.016884249 0.008303325 -0.000876369 -0.000739604 -0.002265165 -0.004738952 -0.003506737 0.003107409 0.005730691 0.004462784 -0.007710191 0.012669776 0.008235450 0.018192910 0.007262694 0.005624143 -0.016488113 0.001621292 0.001355534 -0.001803623 -0.000924780 -0.000702592 0.001765229 -0.003930071 -0.002999502 -0.001637419 0.003319941 0.002845810 -0.008019431 0.000055451 0.002127190 -0.012219739 -0.020284779 -0.003519864 -0.013363898 -0.001291459 0.000038875 0.004883625 -0.000053477 -0.000199565 -0.005014965 0.001995987 -0.000072063 0.005857696 0.019906725 0.002654135 -0.014709729 -0.000493963 0.000274284 0.012149723 0.002121345 0.000456247 0.002146796 -0.000268826 0.000048918 -0.002003361 -0.002720300 -0.000419152 0.002149871 0.000302166 0.000079312 0.014507052 0.071245082 0.012080697 (Enter /ichec/packages/gaussian/09e01/l716.exe) 2.0123 2.0098 2.0111 2.0110 2.0110 2.0111 2.0111 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0111 2.0110 2.0110 2.0108 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 2.0110 open 1 1 1 -1349.09252457984 -1349.09253397147 -0.000009391621 -1349.09253400584 -0.000000034375 -1349.09253401816 -0.000000012324 -1349.09253403646 -0.000000018297 -1349.09253404780 -0.000000011340 -1349.09253404811 -0.000000000308 -1349.09253404832 -0.000000000212 -1349.09253404837 -0.000000000050 -1349.09253404835 0.000000000025 -1349.09253405 10 2.0110 1.278677337592e+03 -9.187342364040e+03 3.511732533838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 997296 IEndB= 997296 NGot= 13421772800 MDV= 13421101785 LenX= 13421101785 LenY= 13420779729 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0110 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O O O V V V V V -0.270206 -0.267736 -0.266778 -0.257797 -0.243641 -0.225052 -0.210259 -0.101794 -0.087418 -0.074962 -0.067021 -0.061003 2.039838 1.465415 1.216127 1.323006 2.418805 2.620645 2.856338 1.679241 1.628524 3.103403 1.559199 1.538166 beta 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V V V -0.268874 -0.267235 -0.264725 -0.257260 -0.229493 -0.134174 -0.111393 -0.096469 -0.085053 -0.066600 -0.060649 -0.056449 1.987538 1.584259 1.376979 1.297659 2.419524 2.227810 2.718534 1.744612 1.740119 1.560252 1.540932 3.069727 1.278677337592D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Ru O C O C C C C C C C C C C N N H H H H H H H O N C C C C C H H H H H N C C C C C H H H H H 99 17 13 17 13 13 13 13 13 13 13 13 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2.75874 2.76094 2.76880 2.79239 2.79601 2.81434 2.84109 2.86745 2.87258 2.91001 2.92929 2.96723 2.99218 3.02915 3.03559 3.05148 3.06943 3.08282 3.11034 3.14544 3.14816 3.19714 3.22650 3.24523 3.24645 3.26549 3.28099 3.28394 3.28647 3.29725 3.31003 3.31507 3.32517 3.35403 3.35880 3.36328 3.38942 3.44778 3.46167 3.47472 3.53297 3.57711 3.59576 3.83995 3.92463 3.96312 3.96606 15.80555 3-A. 6.88576367e-02 6.46668212e+00 2.02825898e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1750 16.4367 5.1553 17.2271 -99.6929 -151.2261 -151.5663 0.7434 -0.1546 21.9503 34.4689 -17.0643 -17.4045 0.7434 -0.1546 21.9503 -10.0728 278.1470 115.5987 -6.9884 -71.2241 -66.5087 12.3920 48.0638 -80.7700 5.4850 -3477.6835 -3407.0528 -2353.5021 24.1567 -54.0116 6.1330 258.5218 40.0409 67.5746 -1413.2222 -1399.2713 -993.2359 190.2174 5.6327 -9.0181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -1349.092534 2.011028 0. 2.000073 4.473E-9 2.207E-5 -3.9860333,-21.4480535,25.4340868,13.8948843,-2.150606,-0.3415466 C01 [X(C21H17N4O3Ru1)] 3.744034 5.639614 0.3369229 -0.000042573 0.000037245 -0.000000184 0.000049381 -0.000005182 -0.000012206 0.000010691 0.000015056 0.000011583 0.000056228 -0.000013572 -0.000003466 0.000024289 0.000020799 -0.000010572 0.000024481 0.000028520 0.000019681 0.000017654 0.000031069 -0.000012123 -0.000016258 0.000038756 0.000013197 -0.000003143 0.000031033 -0.000036427 -0.000002793 0.000021845 0.000008665 -0.000034467 0.000012507 0.000010203 -0.000048737 0.000010180 0.000008013 -0.000038914 0.000002956 0.000012555 -0.000044713 -0.000017971 -0.000006380 -0.000001460 -0.000024042 0.000007792 0.000002221 0.000008425 0.000017783 0.000032430 0.000033942 -0.000002328 0.000012009 0.000052923 0.000007366 -0.000011825 0.000040274 0.000020557 -0.000033469 0.000033480 0.000007798 -0.000050933 0.000013177 0.000012192 -0.000050969 -0.000011515 0.000003433 -0.000025409 -0.000023377 0.000005176 0.000033951 -0.000033671 0.000003961 -0.000015847 -0.000041532 -0.000023394 -0.000011582 0.000019768 0.000001710 -0.000002505 -0.000009727 -0.000006919 -0.000006848 -0.000031797 -0.000008428 0.000008975 -0.000029333 0.000000963 0.000027580 -0.000036741 -0.000000184 -0.000002382 -0.000012419 0.000008705 -0.000013648 -0.000010551 0.000002757 0.000002549 -0.000029659 -0.000004611 0.000016170 -0.000038117 -0.000006980 0.000018522 -0.000029911 -0.000008134 -0.000000102 -0.000041469 -0.000007090 0.000019053 -0.000002707 0.000022960 0.000009245 0.000002987 -0.000012178 0.000021192 -0.000005774 0.000002714 0.000017136 -0.000002380 -0.000009739 0.000023519 -0.000002821 -0.000008425 -0.000029602 0.000014724 -0.000006025 -0.000004586 0.000019782 0.000000040 0.000014513 0.000003850 -0.000002999 0.000032609 -0.000022016 -0.000010504 0.000018363 -0.000017017 -0.000010508 457.3196999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;28,27,29,26,30,25;39,38,40,37,41,36;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHO1NC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s1;s25;s26;s27;s28;s25s29;s26;s27;s28;s29;s30;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N150 CRAIGMI /home/michael/molsimp_comfiles/Ru_3a1_24_OH/Ru_3a1_24_OH.com auto generated ES64L-G09RevE.01 132 C1[X(C21H17N4O3Ru)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.3196999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;28,27,29,26,30,25;39,38,40,37,41,36;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHO1NC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s1;s25;s26;s27;s28;s25s29;s26;s27;s28;s29;s30;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Ru_3a1_24_OH/Ru_3a1_24_OH.com auto gene Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 102 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 -221.7600000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Ru_3a1_24_oxo_LS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 25 25 26 26 27 27 28 28 29 29 30 36 36 37 37 38 38 39 39 40 40 41 4 15 16 24 25 36 3 4 5 6 16 7 17 8 18 9 19 10 16 11 15 12 20 13 21 14 22 15 23 26 30 27 31 28 32 29 33 30 34 35 37 41 38 42 39 43 40 44 41 45 46 2.1342 2.0822 2.0821 1.7923 2.1242 2.1278 1.244 1.3042 1.5097 1.3905 1.3429 1.4011 1.0834 1.3968 1.0844 1.4007 1.083 1.477 1.3483 1.3948 1.3751 1.3948 1.0832 1.3943 1.0842 1.3925 1.0835 1.3472 1.0831 1.3507 1.3529 1.391 1.0823 1.3953 1.0838 1.3964 1.0848 1.3899 1.0838 1.083 1.3503 1.3529 1.3911 1.0822 1.3954 1.0838 1.3964 1.0848 1.3898 1.0839 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 4 4 4 15 15 15 15 16 16 24 24 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 1 1 10 1 1 5 1 1 26 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 15 16 24 25 36 16 24 25 36 25 36 25 36 4 5 5 3 6 16 16 7 17 17 8 18 18 9 19 19 10 16 16 11 15 15 12 20 20 13 21 21 14 22 22 15 23 23 10 14 14 5 9 9 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 153.0585 76.0381 107.7243 86.8591 86.73 77.0205 99.2156 93.2653 92.7112 90.357 88.6571 90.5997 90.8012 123.8797 120.6911 115.4291 116.9107 126.3836 113.0949 120.5197 117.8792 120.3827 121.7376 120.7735 119.8075 119.4186 118.5602 120.4454 120.9939 127.6582 119.3032 113.037 124.0477 115.3205 120.6318 119.563 119.7902 120.6466 119.173 120.0382 120.7888 119.1151 121.635 119.2498 121.8976 122.1861 115.9163 116.1102 124.269 119.6189 118.515 118.4917 122.9628 125.3364 115.7058 118.955 122.0128 117.2249 120.762 119.1593 119.218 121.6223 118.7245 120.6476 120.6279 119.106 121.576 119.318 122.0415 116.2062 121.7521 125.4497 115.5715 118.9602 122.0024 117.2802 120.7171 119.1663 119.2306 121.6029 118.7284 120.6485 120.6231 119.0773 121.6054 119.3173 122.0645 116.1589 121.7765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 A92 A93 16 25 16 25 1 1 1 1 24 36 24 36 4 4 4 4 -1 -1 -2 -2 183.7624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5892 180.7758 179.4219 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 15 16 24 25 36 4 4 16 16 24 24 25 25 36 36 4 4 15 15 25 25 36 36 4 4 15 15 16 16 24 24 26 26 30 30 4 4 15 15 16 16 24 24 2 5 2 2 4 4 3 3 16 16 3 3 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 16 16 8 8 10 10 9 9 15 15 9 9 11 11 10 10 20 20 11 11 21 21 12 12 22 22 13 13 23 23 1 1 30 30 1 1 26 26 25 25 31 31 26 26 32 32 27 27 33 33 28 28 34 34 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 25 25 25 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 4 4 5 5 5 5 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 3 3 3 3 3 10 14 10 14 10 14 10 14 10 14 5 9 5 9 5 9 5 9 26 30 26 30 26 30 26 30 37 41 37 41 37 41 37 41 37 41 37 41 1 1 6 16 6 16 7 17 7 17 1 9 1 9 8 18 8 18 9 19 9 19 10 16 10 16 11 15 11 15 1 5 1 5 12 20 12 20 1 14 1 14 13 21 13 21 14 22 14 22 15 23 15 23 1 10 1 10 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 25 35 25 35 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 46 -0.6511 -0.5286 178.6956 -91.6787 88.8994 0.276 -179.2101 0.154 -179.3321 -179.0936 1.4203 89.7674 -89.7186 -87.8408 92.6732 0.9942 179.0467 -179.0627 -1.0103 87.6687 -94.2789 -85.9697 92.0827 128.1788 -51.2017 -24.837 155.7826 52.1826 -127.1978 -124.1029 56.5167 2.134 177.6633 -174.4409 1.0885 -126.1033 52.3031 26.9234 -154.6702 -50.0133 128.3931 126.1888 -55.4048 -179.8227 0.0537 1.1234 -179.3578 -178.7572 0.7615 179.1202 -0.6298 -0.3659 179.8841 -1.2494 -179.2093 178.3008 0.3409 0.0892 -179.6897 179.8357 0.0567 0.215 -179.532 179.9948 0.2478 -179.7679 -0.2538 -0.0223 179.4918 -1.9247 178.115 178.5357 -1.4246 -177.9814 -0.0211 1.6006 179.5609 179.789 -0.3451 -0.2527 179.6132 0.6211 -179.8675 -179.3407 0.1708 0.1016 -179.9503 -179.7632 0.185 0.1238 -179.9648 -179.824 0.0875 -0.2115 179.8448 179.8749 -0.0688 179.5327 0.0635 -0.5203 -179.9895 -179.2152 0.9538 0.1468 -179.6842 179.5507 -0.6204 0.1284 179.9573 -0.2806 179.9415 179.5445 -0.2333 0.1391 -179.8345 179.9114 -0.0621 0.1199 -179.8682 -179.9066 0.1053 -0.2614 179.9191 179.727 -0.0925 178.381 -1.7939 0.024 179.849 -178.793 1.3426 -0.2767 179.8589 0.1766 -179.959 -179.6425 0.2219 -0.1272 179.8959 -179.9883 0.0349 -0.1104 179.9444 179.8664 -0.0787 0.3208 -179.8224 -179.7328 0.124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00062 0.00175 0.00285 0.00471 0.00545 0.00557 0.00669 0.01009 0.01215 0.01440 0.01570 0.01574 0.01584 0.01623 0.01642 0.01648 0.01776 0.01986 0.02041 0.02065 0.02085 0.02184 0.02344 0.02358 0.02365 0.02431 0.02451 0.02461 0.02465 0.02478 0.02625 0.02653 0.02696 0.02752 0.02870 0.02907 0.02923 0.02937 0.02952 0.03104 0.03413 0.04086 0.04687 0.05250 0.05997 0.06182 0.07541 0.08123 0.09659 0.10441 0.10453 0.10460 0.10607 0.10763 0.11229 0.11322 0.11389 0.11587 0.12004 0.12149 0.12195 0.12276 0.12322 0.12504 0.12692 0.12808 0.13014 0.13155 0.13311 0.13602 0.14889 0.15554 0.17769 0.18630 0.19005 0.19079 0.19106 0.19272 0.19598 0.19890 0.19927 0.20318 0.20465 0.20616 0.21158 0.21934 0.26210 0.27716 0.28380 0.29703 0.29765 0.30145 0.33670 0.34954 0.36646 0.36658 0.36766 0.36838 0.36841 0.36912 0.36966 0.36969 0.36988 0.37057 0.37119 0.37142 0.37154 0.37163 0.37277 0.37395 0.37611 0.38798 0.40907 0.42411 0.42556 0.42612 0.42648 0.42895 0.42958 0.46224 0.46472 0.47745 0.47818 0.47924 0.47993 0.49287 0.49388 0.51068 0.52476 0.53113 0.53139 0.72526 Angle between quadratic step and forces= 67.13 degrees. 1 2 0.00065277 0.00000016 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 4.03298 3.93486 3.93457 3.38704 4.01425 4.02096 2.35087 2.46456 2.85301 2.62763 2.53775 2.64763 2.04735 2.63964 2.04913 2.64688 2.04653 2.79117 2.54787 2.63581 2.59859 2.63583 2.04686 2.63484 2.04884 2.63152 2.04754 2.54579 2.04677 2.55253 2.55660 2.62868 2.04519 2.63672 2.04812 2.63889 2.04989 2.62651 2.04812 2.04664 2.55161 2.55666 2.62883 2.04512 2.63684 2.04808 2.63888 2.04991 2.62635 2.04821 2.04681 2.67137 1.32711 1.88014 1.51598 1.51372 1.34426 1.73164 1.62779 1.61811 1.57703 1.54736 1.58126 1.58478 2.16211 2.10646 2.01462 2.04048 2.20581 1.97388 2.10347 2.05738 2.10107 2.12472 2.10790 2.09104 2.08425 2.06927 2.10217 2.11174 2.22806 2.08223 1.97287 2.16504 2.01272 2.10542 2.08677 2.09073 2.10568 2.07996 2.09506 2.10816 2.07895 2.12293 2.08130 2.12751 2.13255 2.02312 2.02650 2.16890 2.08774 2.06848 2.06807 2.14611 2.18753 2.01945 2.07616 2.12953 2.04596 2.10769 2.07972 2.08075 2.12271 2.07213 2.10570 2.10535 2.07879 2.12190 2.08249 2.13003 2.02818 2.12497 2.18951 2.01710 2.07625 2.12934 2.04693 2.10691 2.07984 2.08097 2.12237 2.07220 2.10571 2.10527 2.07829 2.12241 2.08248 2.13043 2.02735 2.12540 3.20726 3.02970 3.15513 3.13150 -0.01136 -0.00923 3.11883 -1.60010 1.55159 0.00482 -3.12781 0.00269 -3.12994 -3.12577 0.02479 1.56674 -1.56589 -1.53311 1.61745 0.01735 3.12495 -3.12523 -0.01763 1.53011 -1.64548 -1.50045 1.60715 2.23714 -0.89364 -0.43349 2.71892 0.91076 -2.22002 -2.16600 0.98640 0.03724 3.10081 -3.04457 0.01900 -2.20092 0.91286 0.46990 -2.69950 -0.87290 2.24088 2.20241 -0.96700 -3.13850 0.00094 0.01961 -3.13038 -3.11990 0.01329 3.12624 -0.01099 -0.00639 3.13957 -0.02181 -3.12779 3.11194 0.00595 0.00156 -3.13618 3.13872 0.00099 0.00375 -3.13342 3.14150 0.00432 -3.13754 -0.00443 -0.00039 3.13272 -0.03359 3.10869 3.11604 -0.02486 -3.10636 -0.00037 0.02794 3.13393 3.13791 -0.00602 -0.00441 3.13484 0.01084 -3.13928 -3.13009 0.00298 0.00177 -3.14073 -3.13746 0.00323 0.00216 -3.14098 -3.13852 0.00153 -0.00369 3.13888 3.13941 -0.00120 3.13344 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Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.171595 0.000000 2.962273 1.244029 0.000000 2.134163 2.248864 1.304190 0.000000 2.967853 2.396708 1.509746 2.381427 0.000000 4.292188 2.970019 2.589072 3.695314 1.390480 0.000000 4.810420 4.358089 3.830385 4.763086 2.391309 1.401063 0.000000 4.297780 5.095273 4.266484 4.875015 2.766102 2.432441 1.396837 0.000000 2.971735 4.736061 3.670431 3.935356 2.364652 2.783448 2.404945 1.400667 0.000000 2.957522 5.882013 4.704849 4.597774 3.638592 4.249712 3.816756 2.582896 1.477023 0.000000 4.293862 7.196939 6.051039 5.992292 4.876902 5.250602 4.501089 3.114275 2.536532 1.394810 0.000000 4.863235 8.273310 7.074551 6.806584 6.048349 6.565540 5.885726 4.504776 3.795657 2.410557 1.394823 0.000000 4.361814 8.217322 6.978046 6.459473 6.208874 6.986022 6.560094 5.257308 4.236603 2.762647 2.405321 1.394298 0.000000 3.051164 7.070038 5.826411 5.179435 5.260564 6.230729 6.068692 4.919196 3.663913 2.353073 2.751765 2.402641 1.392540 0.000000 2.082236 5.827333 4.585964 4.100419 3.922328 4.888358 4.799032 3.749841 2.410363 1.375117 2.406446 2.783804 2.395119 1.347172 0.000000 2.082087 3.528454 2.381877 2.597210 1.342919 2.373485 2.728842 2.372401 1.348276 2.357550 3.674431 4.761465 4.866760 3.937635 2.592934 0.000000 5.116134 2.748748 2.847907 4.114496 2.151991 1.083410 2.175708 3.422537 3.866587 5.330491 6.326669 7.647849 8.059181 7.265519 5.918955 3.352747 0.000000 5.894677 5.075063 4.733019 5.759606 3.379108 2.156199 1.084352 2.148240 3.388928 4.718419 5.200999 6.595078 7.404251 7.029408 5.799042 3.813187 2.510064 0.000000 5.137222 6.168710 5.348163 5.916292 3.849045 3.414261 2.158020 1.082975 2.167241 2.870858 2.885021 4.247449 5.242323 5.191881 4.204077 3.358912 4.321697 2.478246 0.000000 5.100534 7.501892 6.442246 6.584109 5.112948 5.197017 4.202845 2.826778 2.774470 2.149401 1.083154 2.158470 3.393891 3.834663 3.382893 4.083199 6.230270 4.707564 2.243250 0.000000 5.946982 9.276640 8.095109 7.874772 7.001096 7.399856 6.582710 5.185910 4.683593 3.394804 2.152913 1.084200 2.160360 3.393237 3.868001 5.750214 8.472921 7.176368 4.728208 2.489688 0.000000 5.191914 9.179342 7.935701 7.321283 7.244153 8.059127 7.642485 6.332693 5.318044 3.845488 3.400613 2.168604 1.083511 2.141880 3.361741 5.901548 9.129098 8.477633 6.273879 4.310361 2.517597 0.000000 3.084747 7.252886 6.031043 5.176971 5.725886 6.839908 6.855625 5.806308 4.474836 3.310300 3.833732 3.401266 2.172350 1.083104 2.064808 4.475266 7.824325 7.863189 6.179476 4.916183 4.314919 2.499067 0.000000 1.792345 5.424065 4.350945 3.177450 4.694381 6.052288 6.599615 6.012593 4.638031 4.227399 5.361843 5.506847 4.575367 3.196065 2.956957 3.872274 6.815250 7.683568 6.767307 6.329205 6.552334 5.091836 2.605165 0.000000 2.124250 4.601069 3.577404 2.927506 3.631630 4.794013 5.302066 4.863829 3.713677 3.726720 4.884132 5.407514 4.949655 3.806085 3.058108 2.983728 5.529472 6.315839 5.650468 5.612647 6.416775 5.705995 3.818376 2.793678 0.000000 3.107415 5.399335 4.410863 4.053884 4.081229 4.972614 5.192002 4.624780 3.655238 3.571249 4.465648 4.990003 4.745671 3.902801 3.243965 3.354569 5.763894 6.110551 5.237337 5.077744 5.889216 5.508859 4.150882 3.897703 1.350743 0.000000 4.413907 6.175605 5.361519 5.066493 5.140323 5.891082 6.118297 5.668685 4.884009 4.844361 5.573388 6.017814 5.797520 5.089523 4.583830 4.611756 6.556970 6.928646 6.211404 6.087741 6.805518 6.448007 5.263625 4.995672 2.398241 1.391035 0.000000 4.907802 6.236683 5.587220 5.175595 5.725546 6.567334 7.032617 6.753194 5.924129 5.972497 6.829110 7.240705 6.860612 6.002956 5.524200 5.390627 7.089135 7.856413 7.405741 7.397706 8.071091 7.444009 5.966742 5.204963 2.787882 2.402744 1.395290 0.000000 4.316432 5.525667 4.920930 4.305063 5.392028 6.419311 7.108260 6.914989 5.950078 6.057828 7.108350 7.533516 6.996357 5.925210 5.399784 5.147542 6.885270 8.014919 7.704382 7.777283 8.466823 7.584768 5.718831 4.394460 2.399441 2.744205 2.402024 1.396442 0.000000 2.972515 4.662633 3.877660 3.082402 4.381804 5.567138 6.294143 6.047547 4.954724 5.058336 6.231173 6.696421 6.117908 4.917990 4.293816 4.038574 6.119762 7.282339 6.895932 6.964242 7.701595 6.772171 4.702510 3.120807 1.352893 2.328992 2.743113 2.402095 1.389890 0.000000 3.169638 5.705917 4.640009 4.418708 3.968822 4.717688 4.660947 3.876296 2.947849 2.706031 3.452618 4.045413 4.010429 3.368916 2.672779 3.038300 5.626687 5.551777 4.350150 4.021476 4.913216 4.858034 3.879391 4.176920 2.081677 1.082270 2.155530 3.391669 3.826075 3.295466 0.000000 5.246938 6.968577 6.169509 5.998909 5.751845 6.319072 6.343724 5.832179 5.221588 5.127445 5.619056 6.030377 5.977143 5.503190 5.074505 5.195926 6.998062 7.046438 6.213074 6.006009 6.684039 6.595078 5.802611 5.904520 3.364893 2.140441 1.083818 2.169627 3.399010 3.826065 2.473690 0.000000 5.991970 7.071017 6.525965 6.170753 6.678998 7.427877 7.871882 7.638551 6.898230 6.953089 7.726528 8.102233 7.748920 6.972641 6.553697 6.411204 7.881564 8.626836 8.243961 8.243839 8.869260 8.276540 6.926687 6.228656 3.872637 3.392608 2.160233 1.084755 2.161065 3.391832 4.300340 2.516537 0.000000 5.099873 5.907327 5.470578 4.812852 6.153422 7.186149 7.987958 7.888872 6.931773 7.077724 8.160494 8.562409 7.957271 6.844491 6.356896 6.034352 7.544923 8.880535 8.716781 8.843901 9.503500 8.496479 6.532018 4.971567 3.366963 3.827190 3.398546 2.170189 1.083817 2.140485 4.908601 4.320121 2.516620 0.000000 2.909422 4.382344 3.676378 2.654243 4.487434 5.767209 6.641843 6.474728 5.336746 5.482134 6.740492 7.195234 6.521578 5.214625 4.595808 4.254694 6.247229 7.655546 7.390356 7.516913 8.240175 7.151098 4.862903 2.761550 2.073013 3.288420 3.825196 3.398368 2.165427 1.083036 4.149803 4.907431 4.309581 2.490647 0.000000 2.127799 4.565945 3.542082 2.926454 3.565283 4.692768 5.181620 4.752941 3.642824 3.690212 4.860957 5.405691 4.965390 3.824877 3.046700 2.941932 5.426416 6.181038 5.528228 5.582961 6.417528 5.733447 3.856954 2.801193 4.245342 5.179861 6.519019 7.018397 6.325146 4.942085 5.043122 7.301355 8.100165 6.988957 4.577057 0.000000 3.111816 5.328467 4.345274 4.036246 3.971832 4.805249 4.992391 4.442238 3.541809 3.521514 4.438147 5.005203 4.793773 3.952716 3.242355 3.285091 5.592035 5.886929 5.037402 5.033883 5.908606 5.577813 4.228352 3.920420 5.179811 5.890557 7.274328 7.957427 7.418624 6.063240 5.518820 7.927000 9.039900 8.165006 5.822889 1.350251 0.000000 4.417826 6.086448 5.283866 5.046086 5.015337 5.686848 5.872972 5.453265 4.761857 4.791567 5.542083 6.036339 5.854210 5.144323 4.581716 4.539479 6.338234 6.642350 5.966855 6.035854 6.830292 6.532760 5.351054 5.019266 6.518187 7.274423 8.654776 9.300205 8.692298 7.318354 6.905123 9.315231 10.383548 9.378944 6.967434 2.397765 1.391117 0.000000 4.910663 6.156760 5.518937 5.162464 5.614804 6.380576 6.810034 6.561801 5.818022 5.923460 6.797381 7.249192 6.901244 6.042820 5.516202 5.330056 6.883834 7.591664 7.185456 7.349992 8.085203 7.509905 6.037812 5.220133 7.016653 7.957348 9.300630 9.769324 8.984689 7.597928 7.750914 10.066557 10.845296 9.537647 7.058543 2.787679 2.402956 1.395355 0.000000 4.318167 5.475370 4.876419 4.304798 5.312721 6.282902 6.944859 6.772810 5.870198 6.016703 7.079596 7.530557 7.014789 5.944783 5.386323 5.105218 6.735826 7.820959 7.539867 7.739521 8.467622 7.620014 5.762295 4.397009 6.323063 7.418398 8.693242 8.985719 8.064485 6.695231 7.397921 9.556275 10.040219 8.508283 6.023850 2.399660 2.744538 2.402124 1.396437 0.000000 2.973733 4.637480 3.852561 3.091509 4.327530 5.474509 6.181352 5.945796 4.894726 5.024239 6.206496 6.687986 6.123108 4.925063 4.278030 4.008595 6.021878 7.151136 6.778895 6.935067 7.695646 6.787757 4.726814 3.115746 4.940498 6.062868 7.319410 7.599801 6.696773 5.320237 6.107312 8.201193 8.656493 7.181859 4.693418 1.352925 2.328659 2.742573 2.401664 1.389806 0.000000 3.175784 5.632249 4.572479 4.396880 3.855691 4.546510 4.450993 3.674239 2.816634 2.652264 3.427365 4.074390 4.077664 3.436732 2.682155 2.960701 5.454817 5.320954 4.131175 3.973830 4.945542 4.945733 3.970405 4.206569 5.045168 5.519928 6.905485 7.751588 7.399320 6.109595 4.972817 7.436155 8.818344 8.247278 6.060542 2.081813 1.082233 2.155102 3.391534 3.826398 3.295529 0.000000 5.251463 6.864825 6.081562 5.972823 5.612753 6.086486 6.058911 5.582960 5.085549 5.071900 5.587249 6.060466 6.052227 5.571865 5.077703 5.115912 6.746646 6.708308 5.924640 5.946640 6.722496 6.704717 5.905849 5.933918 7.301003 7.927480 9.315138 10.065686 9.554891 8.200130 7.436677 9.890294 11.144540 10.294516 7.926867 3.364484 2.140633 1.083797 2.169468 3.398952 3.825515 2.473218 0.000000 5.994780 6.981983 6.452307 6.155681 6.561196 7.224002 7.627284 7.431040 6.786492 6.902156 7.693208 8.113206 7.795002 7.016378 6.546411 6.348004 7.653196 8.330276 8.001703 8.192129 8.886838 8.351552 7.003580 6.245085 8.098129 9.039829 10.383922 10.844934 10.038528 8.653952 8.817984 11.145575 11.918924 10.562271 8.078489 3.872443 3.392812 2.160309 1.084764 2.161017 3.391470 4.300068 2.516297 0.000000 5.100538 5.867497 5.435726 4.818025 6.085589 7.063007 7.837708 7.758348 6.860186 7.038700 8.131593 8.555128 7.968152 6.856442 6.341164 5.999318 7.407865 8.698858 8.562730 8.807711 9.499577 8.522151 6.564951 4.967346 6.985968 8.164314 9.379757 9.538533 8.507792 7.179348 8.245436 10.296007 10.564031 8.830342 6.386973 3.367147 3.827556 3.398867 2.170529 1.083865 2.140441 4.908968 4.320300 2.517041 0.000000 2.907658 4.392780 3.682370 2.682039 4.468830 5.723974 6.581387 6.416250 5.302659 5.456348 6.718632 7.177966 6.508236 5.202444 4.575713 4.244796 6.203219 7.583294 7.319074 7.495465 8.224162 7.141262 4.857837 2.736438 4.573983 5.821154 6.967799 7.060394 6.025630 4.692918 6.056424 7.927184 8.081295 6.390290 3.919673 2.072592 3.287761 3.824714 3.398274 2.165680 1.083127 4.149537 4.906931 4.309667 2.491017 0.000000 C21H17N4O3Ru(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.3196999999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;28,27,29,26,30,25;39,38,40,37,41,36;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHO1NC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s1;s25;s26;s27;s28;s25s29;s26;s27;s28;s29;s30;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1958901 0.1582509 0.1410383 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 88139 LenC2= 13457 LenP2D= 42807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 534 RedAO= T EigKep= 2.99D-04 NBF= 534 NBsUse= 534 1.00D-06 EigRej= -1.00D+00 NBFU= 534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 564 564 565 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1349.09253404835 -1349.09253405 1 2.0110 1.278677336662e+03 -9.187342354097e+03 3.511732524825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 997296 IEndB= 997296 NGot= 13421772800 MDV= 13421101785 LenX= 13421101785 LenY= 13420779729 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0110 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421771268 using IRadAn= 2. Defaulting to unpruned grid for atomic number 44. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 9.01D-14 1.00D-09 XBig12= 1.22D+03 1.19D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 9.01D-14 1.00D-09 XBig12= 6.32D+02 5.41D+00. 138 vectors produced by pass 2 Test12= 9.01D-14 1.00D-09 XBig12= 2.25D+01 9.72D-01. 138 vectors produced by pass 3 Test12= 9.01D-14 1.00D-09 XBig12= 4.31D-01 6.93D-02. 138 vectors produced by pass 4 Test12= 9.01D-14 1.00D-09 XBig12= 2.37D-03 6.57D-03. 138 vectors produced by pass 5 Test12= 9.01D-14 1.00D-09 XBig12= 1.55D-05 3.27D-04. 95 vectors produced by pass 6 Test12= 9.01D-14 1.00D-09 XBig12= 6.86D-08 2.06D-05. 25 vectors produced by pass 7 Test12= 9.01D-14 1.00D-09 XBig12= 2.71D-10 1.26D-06. 3 vectors produced by pass 8 Test12= 9.01D-14 1.00D-09 XBig12= 1.23D-12 7.84D-08. 2 vectors produced by pass 9 Test12= 9.01D-14 1.00D-09 XBig12= 1.34D-14 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 953 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 482.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O O O V V V V V -0.270206 -0.267736 -0.266778 -0.257797 -0.243641 -0.225052 -0.210258 -0.101794 -0.087418 -0.074962 -0.067021 -0.061003 2.039833 1.465420 1.216127 1.323005 2.418806 2.620644 2.856338 1.679241 1.628524 3.103402 1.559199 1.538166 beta 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V V V -0.268874 -0.267235 -0.264725 -0.257260 -0.229493 -0.134174 -0.111393 -0.096469 -0.085053 -0.066600 -0.060649 -0.056449 1.987532 1.584265 1.376981 1.297659 2.419524 2.227808 2.718534 1.744613 1.740120 1.560252 1.540932 3.069725 1.278677336662D+03 405.071 -1.713 537.897 9.610 14.794 503.506 441.794 -1.731 630.409 12.928 25.371 610.128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Ru O C O C C C C C C C C C C N N H H H H H H H O N C C C C C H H H H H N C C C C C H H H H H 99 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6498 27.9973 29.5593 42.8026 50.4171 57.1631 61.7249 94.2523 111.9659 145.7374 160.4999 171.0708 172.5952 180.0320 187.5345 193.1809 197.0105 213.5577 238.3450 262.8023 273.5800 289.2618 297.4087 329.1232 354.9013 392.8922 395.2840 396.8310 431.9025 438.6675 451.7418 456.5193 469.3678 505.5694 570.6110 572.4567 642.8176 645.7943 647.0838 652.1161 653.5488 661.4521 692.3809 697.5359 699.8718 722.4866 759.2740 767.8900 769.9406 772.8430 773.5602 796.1265 800.1967 844.8959 879.5013 886.3912 887.5365 917.1219 951.0905 966.9830 969.8124 993.3466 999.9743 1001.8182 1026.3764 1029.1902 1029.8931 1030.0796 1031.8807 1034.7146 1039.0851 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