Gaussian 09 GINC-R2I1N14 DOLANEO tpssh-Ru-4-VAC-LS ES64L-G09RevE.01 12-Aug-2017 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 162 162 C1[X(C26H22N4O3Ru)] C1[X(C26H22N4O3Ru)] UTPSSh Gen FOpt #p opt utpssh/gen pseudo=read scrf=(SMD, solvent=h2o) 517.3731999999997 1 2 AuxInfo=1/0/N:38,35,48,37,51,46,33,34,50,45,32,47,42,55,44,43,30,31,56;22,5,7,3,4,9,2;26,15,17,13,14,19,12;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18-1,19.1;2*2.3,3.3,4.3,5.3,6.3,7-1;/rA:56RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOOC3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHHC3O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;s1;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s47;s48s50;s48;s51;s44;s31s50;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1422883/Gau-6573.inp" -scrdir="/ichec/work/scratch/tmp/1422883/" chk=tpssh-Ru-4-VAC-LS.chk nprocshared=24 mem=50GB #p opt utpssh/gen pseudo=read scrf=(SMD, solvent=h2o) 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=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,38=5,53=1/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 tpssh-Ru-4-VAC-LS 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 47 48 49 50 51 52 53 54 55 56 102 14 12 12 12 1 12 1 12 1 1 14 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 16 12 12 12 12 1 12 12 1 1 1 12 14 14 12 12 12 12 1 12 12 1 1 1 12 16 101.9037000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 0 2 0 0 0 1 0 1 0 1 1 2 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 1 1 1 0 2 2 0 0 0 0 1 0 0 1 1 1 0 0 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 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) Initialization pass. 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 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 22 26 26 26 30 31 32 32 33 33 34 34 35 35 37 37 38 42 42 43 44 44 45 45 46 46 47 48 48 50 50 51 55 2 12 30 31 43 3 4 5 6 7 8 9 10 9 11 22 13 14 15 16 17 18 19 20 19 21 26 23 24 25 27 28 29 32 55 33 34 35 36 37 42 38 39 38 40 41 43 44 47 45 54 46 47 48 49 50 51 52 51 55 53 56 1.9512 1.9482 1.9533 1.9536 1.9787 1.3377 1.356 1.4049 1.0867 1.4003 1.06 1.3885 1.0729 1.3998 1.0721 1.5467 1.3559 1.34 1.4051 1.052 1.4099 1.0807 1.4033 1.0666 1.3887 1.0702 1.5397 1.0654 1.0703 1.0754 1.0649 1.0758 1.0699 1.4704 1.4838 1.4037 1.3856 1.4193 1.0626 1.3872 1.4567 1.3942 1.0685 1.3647 1.0754 1.0638 1.2776 1.4758 1.4514 1.4235 1.0011 1.3837 1.3772 1.4027 1.0761 1.3164 1.4283 1.0719 1.4319 1.5418 1.0701 1.264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 2 2 12 12 12 30 31 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 9 9 9 23 23 24 19 19 19 27 27 28 1 1 30 30 33 32 32 35 32 32 37 33 33 38 34 34 38 35 35 37 34 34 43 1 1 42 42 42 45 44 44 46 45 45 48 43 43 45 46 46 51 47 47 51 48 48 50 31 31 50 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 30 31 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 50 50 50 51 51 51 55 55 55 30 31 43 30 31 43 43 43 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 22 22 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 55 33 34 34 35 36 36 37 42 42 38 39 39 38 40 40 37 41 41 43 44 44 42 47 47 45 54 54 46 47 47 48 49 49 45 50 50 51 52 52 51 55 55 50 53 53 50 56 56 94.5561 88.3802 90.4965 86.4649 90.5538 90.0783 92.7879 91.5956 120.337 118.9511 120.7059 121.0206 120.108 118.8588 120.5158 119.3691 120.1128 119.6067 120.716 119.6772 119.6223 120.1895 120.1869 118.4963 121.1425 120.3611 119.0731 120.1144 120.8004 120.4139 119.3363 120.2437 121.1096 119.983 118.9064 119.5818 119.9029 120.5153 119.4134 120.3283 120.2578 118.6528 120.203 121.1428 109.4463 109.3313 109.7864 109.8648 109.4253 108.9734 109.2788 109.7706 109.3839 109.4545 109.9559 108.9848 123.8214 124.9161 119.6402 124.491 115.8642 120.6798 119.7889 119.5188 123.7371 123.1748 113.085 120.7293 120.1808 119.0888 120.4416 118.7873 120.7627 118.4875 121.6427 119.8682 125.834 118.3312 115.8192 128.1175 128.6405 103.2091 99.3505 113.7363 113.1898 128.1046 108.7654 123.1287 116.566 121.8147 121.6193 109.7663 128.1556 122.0771 119.1072 119.7972 121.0863 117.0857 117.8426 125.063 120.5706 119.3402 120.0887 126.2223 117.6262 116.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A107 A108 A109 A110 2 30 2 30 1 1 1 1 12 31 12 31 30 2 30 2 -1 -1 -2 -2 181.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.9364 179.3729 184.4186 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 30 30 31 31 43 43 3 3 4 4 30 30 31 31 43 43 2 12 43 32 2 12 43 2 2 12 12 30 30 31 31 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 5 7 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 1 1 30 30 34 34 30 30 33 33 32 32 36 36 32 32 42 42 32 32 37 37 33 33 39 39 34 34 40 40 34 34 44 44 34 34 43 43 1 1 42 42 42 42 54 54 44 44 47 47 44 44 46 46 45 45 49 49 43 43 45 45 46 46 52 52 47 47 55 55 47 47 51 51 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 30 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 30 30 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 37 37 37 37 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 50 50 50 50 50 50 50 50 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 30 30 30 31 31 31 31 43 43 43 43 43 43 43 43 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 22 22 22 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 32 32 55 55 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 42 42 42 42 38 38 38 38 38 38 38 38 43 43 43 43 44 44 44 44 47 47 47 47 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 50 50 50 50 51 51 51 51 51 51 51 51 55 55 55 55 3 4 3 4 3 4 13 14 13 14 13 14 13 14 13 14 32 32 32 55 55 55 55 42 47 42 47 42 47 42 47 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 22 7 22 5 22 5 22 23 24 25 23 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 26 17 26 15 26 15 26 27 28 29 27 28 29 33 34 50 56 35 36 35 36 37 42 37 42 38 39 38 39 38 40 38 40 43 44 43 44 37 41 37 41 35 41 35 41 1 47 1 47 45 54 45 54 45 50 45 50 46 47 46 47 48 49 48 49 43 50 43 50 51 52 51 52 51 55 51 55 50 53 50 53 48 53 48 53 31 56 31 56 174.0448 -6.8483 -10.3739 168.7331 81.2083 -99.6847 161.9689 -19.5065 -19.3425 159.182 -12.3528 166.3876 172.0319 -9.2277 80.4355 -100.8241 -82.3432 98.284 8.3778 4.5838 86.5234 -94.0221 -3.9284 97.535 -80.0228 -83.5154 98.9267 2.9491 -174.6088 -174.0716 8.3706 178.3538 -0.3382 -0.7373 -179.4293 -179.8837 -0.4393 -0.7801 178.6643 1.9861 -177.9026 -179.3059 0.8055 1.0443 -179.3695 -178.396 1.1902 -1.6685 178.2623 178.2213 -1.848 0.2034 -179.7279 -179.3829 0.6859 -89.3185 31.0625 150.5595 90.6109 -149.0081 -29.511 177.988 -1.1172 -0.7435 -179.8486 -179.1947 0.438 -0.4764 179.1564 1.8998 -178.0768 -179.0032 1.0202 0.5268 -179.7204 -179.1098 0.6429 -1.8104 178.614 178.166 -1.4095 0.6315 -179.797 -179.1214 0.4501 -89.0962 30.9482 150.4817 91.339 -148.6166 -29.0831 169.641 -11.1713 -8.2769 171.934 177.4964 -1.211 -1.7596 179.533 -179.6699 1.02 -0.4544 -179.7646 2.8057 -176.8189 -178.4835 1.8919 1.7195 -177.2307 -178.9082 2.1416 12.0118 -169.4862 -167.3646 11.1374 -1.5244 178.0264 178.1043 -2.3448 -0.6666 179.7744 178.2627 -1.2963 -13.1181 164.9228 168.3467 -13.6125 -160.1517 -39.5967 18.4992 139.0543 -179.0963 0.5515 2.8771 -177.4752 164.7421 -14.8431 43.7884 -135.7968 -178.2316 1.7585 1.2994 -178.7105 8.689 -170.9841 -170.9213 9.4056 -5.6086 175.4853 174.4013 -4.5049 165.9843 -15.0318 -14.4069 164.577 0.3485 -179.9176 179.24 -1.0261 9.6726 -170.0594 -169.2298 11.0383 19.2118 -160.9964 -161.8935 17.8983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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= 23005 NPrTT= 124924 LenC2= 17884 LenP2D= 55414. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 629 RedAO= T EigKep= 2.76D-04 NBF= 629 NBsUse= 629 1.00D-06 EigRej= -1.00D+00 NBFU= 629 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00011 0.00134 0.00225 0.00299 0.00432 0.00526 0.00695 0.00865 0.01044 0.01184 0.01348 0.01389 0.01446 0.01684 0.01716 0.01771 0.01814 0.01876 0.01883 0.01899 0.01925 0.01956 0.02006 0.02008 0.02024 0.02056 0.02065 0.02084 0.02098 0.02103 0.02139 0.02145 0.02160 0.02180 0.02189 0.02226 0.02232 0.02300 0.02309 0.02349 0.02364 0.02434 0.02471 0.03092 0.04444 0.04938 0.06058 0.06329 0.06725 0.06807 0.06906 0.07271 0.08463 0.09466 0.09771 0.12306 0.14375 0.15207 0.15512 0.15775 0.15826 0.15893 0.15961 0.15973 0.15988 0.15997 0.15999 0.16001 0.16002 0.16006 0.16012 0.16021 0.16035 0.16049 0.16063 0.16128 0.16202 0.16335 0.16483 0.17186 0.19310 0.20722 0.20904 0.21475 0.21682 0.22045 0.22120 0.22153 0.22324 0.22704 0.22960 0.22994 0.23563 0.23678 0.24072 0.24438 0.24572 0.24693 0.24839 0.24870 0.25388 0.25703 0.26107 0.27005 0.27899 0.28448 0.28834 0.31015 0.34044 0.35410 0.35945 0.35979 0.36374 0.36452 0.36498 0.36619 0.36854 0.36945 0.36979 0.37102 0.37186 0.37203 0.37230 0.37393 0.37530 0.37670 0.37720 0.37936 0.38020 0.38163 0.38211 0.38499 0.38826 0.39756 0.40106 0.40289 0.40978 0.41490 0.41894 0.42282 0.43500 0.43595 0.43988 0.44403 0.44607 0.45033 0.45199 0.45849 0.46301 0.46372 0.47143 0.47628 0.49775 0.50696 0.51976 0.52338 0.55075 0.56002 0.56238 0.62736 0.78358 RFO step: Lambda=-2.83925622D-10. 1 2 0.00010115 0.00000000 0.00000000 0.00000000 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 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 3.98142 3.99360 3.71666 3.89064 3.69169 2.55549 2.55763 2.62350 2.04740 2.62245 2.04863 2.65161 2.05029 2.65280 2.05023 2.83943 2.55674 2.55373 2.62230 2.04799 2.62565 2.04778 2.65332 2.05044 2.64982 2.05027 2.84034 2.07279 2.06505 2.06545 2.07217 2.06718 2.06410 2.53134 2.46635 2.66849 2.70212 2.62178 2.05103 2.67299 2.73400 2.65521 2.05164 2.62193 2.05117 2.04954 2.54391 2.58134 2.60825 2.61693 1.91463 2.63630 2.66186 2.63913 2.04894 2.65587 2.65826 2.05001 2.64712 2.82648 2.04926 2.36813 1.60293 1.63316 1.53174 1.54745 1.49965 1.61038 1.57227 1.57590 2.13533 2.08103 2.06683 2.13192 2.03397 2.11723 2.13366 2.02661 2.12290 2.09737 2.07821 2.10759 2.09538 2.07915 2.10865 2.04119 2.12156 2.12034 2.12666 2.08905 2.06747 2.13193 2.03270 2.11854 2.13274 2.02793 2.12252 2.09728 2.07774 2.10817 2.09650 2.07853 2.10816 2.04044 2.11710 2.12556 1.91611 1.94007 1.93912 1.87981 1.87767 1.90906 1.91903 1.93572 1.94252 1.87245 1.88639 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0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 3.98147 3.99358 3.71666 3.89065 3.69168 2.55549 2.55763 2.62350 2.04740 2.62245 2.04863 2.65161 2.05029 2.65279 2.05023 2.83943 2.55674 2.55373 2.62230 2.04799 2.62565 2.04778 2.65332 2.05044 2.64982 2.05027 2.84034 2.07279 2.06505 2.06545 2.07217 2.06718 2.06410 2.53133 2.46634 2.66848 2.70211 2.62178 2.05103 2.67299 2.73399 2.65521 2.05164 2.62194 2.05118 2.04954 2.54392 2.58133 2.60824 2.61693 1.91463 2.63630 2.66186 2.63913 2.04894 2.65587 2.65826 2.05001 2.64712 2.82648 2.04926 2.36813 1.60294 1.63313 1.53173 1.54745 1.49966 1.61037 1.57226 1.57590 2.13531 2.08104 2.06683 2.13192 2.03397 2.11723 2.13366 2.02661 2.12290 2.09737 2.07821 2.10759 2.09538 2.07915 2.10865 2.04118 2.12156 2.12034 2.12666 2.08905 2.06747 2.13193 2.03270 2.11854 2.13274 2.02793 2.12252 2.09728 2.07774 2.10817 2.09650 2.07853 2.10816 2.04043 2.11709 2.12556 1.91610 1.94007 1.93912 1.87980 1.87767 1.90907 1.91902 1.93572 1.94253 1.87244 1.88638 1.90574 2.20632 2.30311 2.03778 2.17048 2.07383 2.11335 2.05441 2.11542 2.07286 2.10955 2.10018 2.09987 2.08698 2.09633 2.11831 2.09215 2.07259 2.08799 2.10297 2.09222 2.18627 2.19987 1.89699 2.22055 2.16524 1.89672 1.90588 2.18757 2.18852 2.31507 1.84408 2.12401 2.03288 2.12345 2.12684 1.88098 2.27162 2.12950 2.12894 2.07786 2.07627 2.02195 2.14427 2.11431 2.12798 2.08605 2.06909 2.08356 2.10893 2.09053 3.15039 3.23607 3.14109 3.14448 2.36638 -0.77918 -0.77810 2.35952 0.79537 -2.35019 1.59811 -1.53742 -1.55135 1.59631 -0.76852 2.37572 2.37591 -0.76303 0.80282 -2.33612 -1.07863 2.06347 0.45312 0.66944 1.73936 -1.40271 0.20739 1.36959 -1.81592 -1.78081 1.31687 -0.23332 2.86436 3.00257 -0.18294 3.14107 0.01084 0.00341 -3.12682 3.14100 -0.00477 -0.00440 3.13301 0.00165 -3.13470 3.13135 -0.00500 0.00032 3.13689 -3.13687 -0.00030 -0.00558 3.12101 3.13068 -0.02592 0.00463 -3.12196 -3.13186 0.02473 -1.59877 0.47927 2.60961 1.52713 -2.67801 -0.54767 -3.13658 0.01106 0.00239 -3.13315 3.13989 -0.00245 0.00086 -3.14148 -0.00066 -3.14074 3.13460 -0.00549 -0.00583 3.13629 3.13655 -0.00452 -0.00415 3.12263 3.13591 -0.02050 0.00724 -3.11946 -3.13488 0.02160 -1.32750 0.74057 2.86599 1.79855 -2.41657 -0.29115 2.78199 -0.41068 -0.11416 3.04725 3.11163 -0.03596 0.01816 -3.12942 -3.09930 0.00535 -0.00977 3.09488 -0.01192 3.12725 3.13587 -0.00814 -0.00476 -3.12821 -3.10962 0.05013 0.23115 -2.89750 -2.94796 0.20657 -0.00294 3.13667 3.14109 -0.00249 0.01125 -3.12836 3.13489 -0.00472 -0.04098 3.13902 3.08958 -0.01361 3.13683 0.04593 0.00639 -3.08451 -3.08915 0.10272 0.01553 -3.07579 3.13647 0.00317 -0.05585 3.09404 -3.11617 0.02060 0.01603 -3.13039 -0.01130 3.08498 3.13746 -0.04944 0.01948 -3.13925 -3.11728 0.00717 3.12881 0.06487 0.04369 -3.02026 -0.02377 3.10482 3.13495 -0.01965 -0.00817 -3.13688 3.05722 -0.07149 -0.05887 3.06311 -3.11881 0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000574 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.620884e-10 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 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 22 26 26 26 30 31 32 32 33 33 34 34 35 35 37 37 38 42 42 43 44 44 45 45 46 46 47 48 48 50 50 51 55 2 12 30 31 43 3 4 5 6 7 8 9 10 9 11 22 13 14 15 16 17 18 19 20 19 21 26 23 24 25 27 28 29 32 55 33 34 35 36 37 42 38 39 38 40 41 43 44 47 45 54 46 47 48 49 50 51 52 51 55 53 56 2.1069 2.1133 1.9668 2.0588 1.9536 1.3523 1.3534 1.3883 1.0834 1.3877 1.0841 1.4032 1.085 1.4038 1.0849 1.5026 1.353 1.3514 1.3877 1.0838 1.3894 1.0836 1.4041 1.085 1.4022 1.085 1.503 1.0969 1.0928 1.093 1.0965 1.0939 1.0923 1.3395 1.3051 1.4121 1.4299 1.3874 1.0854 1.4145 1.4468 1.4051 1.0857 1.3875 1.0854 1.0846 1.3462 1.366 1.3802 1.3848 1.0132 1.3951 1.4086 1.3966 1.0843 1.4054 1.4067 1.0848 1.4008 1.4957 1.0844 1.2532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 2 2 12 12 12 30 31 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 9 9 9 23 23 24 19 19 19 27 27 28 1 1 30 30 33 32 32 35 32 32 37 33 33 38 34 34 38 35 35 37 34 34 43 1 1 42 42 42 45 44 44 46 45 45 48 43 43 45 46 46 51 47 47 51 48 48 50 31 31 50 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 30 31 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 50 50 50 51 51 51 55 55 55 30 31 43 30 31 43 43 43 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 22 22 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 55 33 34 34 35 36 36 37 42 42 38 39 39 38 40 40 37 41 41 43 44 44 42 47 47 45 54 54 46 47 47 48 49 49 45 50 50 51 52 52 51 55 55 50 53 53 50 56 56 91.8413 93.5729 87.7622 88.6621 85.9236 92.2678 90.0845 90.2922 122.3452 119.234 118.4205 122.1502 116.5379 121.3086 122.25 116.1162 121.6334 120.1704 119.0729 120.7559 120.0565 119.1263 120.8165 116.9513 121.5567 121.4863 121.8486 119.694 118.4573 122.1507 116.465 121.3834 122.1969 116.1916 121.6115 120.1651 119.0458 120.789 120.1204 119.0912 120.7884 116.9084 121.3006 121.7853 109.7849 111.1579 111.1032 107.7052 107.5826 109.3813 109.9522 110.9087 111.2983 107.2833 108.082 109.1907 126.4128 131.9586 116.7558 124.3596 118.8218 121.0859 117.7089 121.2043 118.7662 120.8684 120.3312 120.3139 119.5749 120.111 121.3704 119.8709 118.7508 119.6331 120.491 119.8757 125.2639 126.0431 108.6897 127.2282 124.0592 108.6741 109.1988 125.3387 125.3929 132.6438 105.6578 121.6967 116.4755 121.6649 121.8589 107.7722 130.1546 122.0111 121.979 119.0524 118.9615 115.8493 122.8574 121.1408 121.924 119.522 118.55 119.3792 120.8325 119.7786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 A108 A109 2 30 2 1 1 1 12 31 12 30 2 30 -1 -1 -2 180.5034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.4143 179.9697 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 30 30 31 31 43 43 3 3 4 4 30 30 31 31 43 43 2 12 43 32 2 12 43 2 2 12 12 30 30 31 31 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 5 7 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 1 1 30 30 34 34 30 30 33 33 32 32 36 36 32 32 42 42 32 32 37 37 33 33 39 39 34 34 40 40 34 34 44 44 34 34 43 43 1 1 42 42 42 42 54 54 44 44 47 47 44 44 46 46 45 45 49 49 43 43 45 45 46 46 52 52 47 47 55 55 47 47 51 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 30 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 30 30 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 37 37 37 37 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 50 50 50 50 50 50 50 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 30 30 30 31 31 31 31 43 43 43 43 43 43 43 43 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 22 22 22 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 32 32 55 55 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 42 42 42 42 38 38 38 38 38 38 38 38 43 43 43 43 44 44 44 44 47 47 47 47 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 50 50 50 50 51 51 51 51 51 51 51 51 55 55 55 3 4 3 4 3 4 13 14 13 14 13 14 13 14 13 14 32 32 32 55 55 55 55 42 47 42 47 42 47 42 47 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 22 7 22 5 22 5 22 23 24 25 23 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 26 17 26 15 26 15 26 27 28 29 27 28 29 33 34 50 56 35 36 35 36 37 42 37 42 38 39 38 39 38 40 38 40 43 44 43 44 37 41 37 41 35 41 35 41 1 47 1 47 45 54 45 54 45 50 45 50 46 47 46 47 48 49 48 49 43 50 43 50 51 52 51 52 51 55 51 55 50 53 50 53 48 53 48 53 31 56 31 135.587 -44.6419 -44.5788 135.1923 45.5744 -134.6545 91.5664 -88.0899 -88.8862 91.4575 -44.0355 136.1132 136.1275 -43.7238 45.9961 -133.8553 -61.8037 118.2265 25.96 38.353 99.6576 -80.3713 11.8815 78.4706 -104.0438 -102.0332 75.4524 -13.3688 164.1168 172.0349 -10.4795 179.9684 0.6194 0.1955 -179.1535 179.9677 -0.2713 -0.2522 179.5088 0.0945 -179.6048 179.4128 -0.2865 0.0181 179.7308 -179.7298 -0.0171 -0.3191 178.8211 179.3751 -1.4847 0.2651 -178.8757 -179.4426 1.4166 -91.6078 27.4559 149.5147 87.4934 -153.4428 -31.384 -179.7162 0.6299 0.1369 -179.517 179.9061 -0.1366 0.0498 -179.9929 -0.0379 -179.9509 179.5992 -0.3138 -0.3342 179.6954 179.7108 -0.2596 -0.237 178.9151 179.6745 -1.1735 0.4143 -178.7333 -179.6157 1.2366 -76.0657 42.4264 164.2035 103.0447 -138.4632 -16.6861 159.3989 -23.5271 -6.5412 174.595 178.2837 -2.0595 1.0405 -179.3027 -177.578 0.3051 -0.5601 177.3229 -0.6828 179.1786 179.6724 -0.4662 -0.2727 -179.2325 -178.1675 2.8727 13.2424 -166.0161 -168.9076 11.8339 -0.1685 179.7177 179.9709 -0.143 0.6448 -179.2421 179.6159 -0.2709 -2.3453 179.8534 177.0218 -0.7795 179.7262 2.6313 0.3653 -176.7296 -176.9968 5.8831 0.8901 -176.23 179.7068 0.1824 -3.2002 177.2754 -178.543 1.1802 0.9187 -179.3581 -0.6482 176.7561 179.763 -2.8327 1.1161 -179.8661 -178.6066 0.4112 179.2681 3.7169 2.5028 -173.0485 -1.3622 177.893 179.6191 -1.1257 -0.4675 -179.7297 175.1664 -4.0958 -3.3719 175.5041 -178.6937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 3 4 5 7 9 13 14 15 17 19 22 26 32 33 34 35 37 38 42 45 46 47 48 50 51 55 6-31g(d) 6 8 10 11 16 18 20 21 23 24 25 27 28 29 36 39 40 41 49 52 53 54 6-31g(d,p) 30 31 56 6-31+g(d) 2 12 43 44 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 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 7 No pseudopotential on this center. 44 7 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 499 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 56 56 56 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C26H22N4O3Ru(1+,2) 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 0 0 0 0 0 0 0 0 0 0 517.3731999999997 AuxInfo=1/0/N:38,35,48,37,51,46,33,34,50,45,32,47,42,55,44,43,30,31,56;22,5,7,3,4,9,2;26,15,17,13,14,19,12;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18-1,19.1;2*2.3,3.3,4.3,5.3,6.3,7-1;/rA:56RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOOC3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHHC3O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;s1;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s47;s48s50;s48;s51;s44;s31s50;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1375084 0.1102517 0.0955137 -19.09941 -19.09621 -19.08650 -14.34038 -14.32547 -14.32122 -14.31929 -10.27724 -10.23113 -10.19862 -10.17907 -10.17794 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-0.21432 -0.21324 -0.20976 -0.08637 -0.07330 -0.06862 -0.05254 -0.04377 -0.03749 -0.03666 -0.02149 -0.01869 0.00309 0.00774 0.01966 0.02726 0.02965 0.03233 0.03501 0.05982 0.06928 0.09139 0.09744 0.10094 0.10374 0.10793 0.11060 0.11532 0.11931 0.12086 0.12515 0.13081 0.13604 0.13868 0.14135 0.14832 0.14962 0.15318 0.15600 0.15771 0.16013 0.16620 0.16971 0.17158 0.17571 0.17688 0.17998 0.18657 0.18828 0.19105 0.19312 0.19894 0.19971 0.20168 0.20217 0.20414 0.21164 0.21233 0.21775 0.22056 0.22319 0.22713 0.23048 0.24033 0.24533 0.24662 0.25251 0.25892 0.26240 0.26513 0.27205 0.27346 0.27950 0.28305 0.28577 0.28862 0.29264 0.29593 0.30320 0.31068 0.31344 0.31563 0.31959 0.32372 0.32959 0.33322 0.33711 0.34715 0.35259 0.36558 0.36811 0.37366 0.38125 0.38599 0.39335 0.40586 0.40829 0.43048 0.43390 0.45560 0.46454 0.47330 0.48106 0.48395 0.49158 0.50469 0.50825 0.51634 0.52171 0.52655 0.53700 0.54122 0.54783 0.55390 0.55854 0.56181 0.56533 0.56948 0.57926 0.58034 0.58726 0.59221 0.59453 0.59837 0.60108 0.60425 0.60664 0.60887 0.61959 0.62164 0.62411 0.63318 0.63748 0.64737 0.65176 0.65437 0.66250 0.66916 0.68499 0.68875 0.69201 0.69414 0.69678 0.70061 0.71265 0.71322 0.72046 0.72401 0.73332 0.73435 0.73679 0.74471 0.75339 0.76574 0.77386 0.77971 0.78561 0.79536 0.80282 0.80812 0.81376 0.81632 0.82133 0.82642 0.82816 0.83017 0.83427 0.83676 0.84089 0.84454 0.84792 0.85762 0.86390 0.86701 0.87079 0.87752 0.88105 0.89235 0.89853 0.90315 0.90667 0.90881 0.91101 0.91370 0.91576 0.92616 0.93026 0.94137 0.94783 0.95125 0.95849 0.96487 0.96972 0.97395 0.97573 0.97863 0.98988 0.99298 1.00423 1.00627 1.01384 1.02076 1.03361 1.04128 1.05058 1.05190 1.06826 1.07110 1.07686 1.08078 1.08144 1.09955 1.10662 1.11276 1.11860 1.12417 1.12886 1.12945 1.13705 1.14818 1.15273 1.15930 1.16585 1.16776 1.17543 1.18025 1.18483 1.19036 1.20409 1.20585 1.20654 1.21030 1.22261 1.22808 1.23079 1.24704 1.25343 1.25898 1.26220 1.26777 1.27722 1.28239 1.29215 1.29484 1.30056 1.30257 1.30865 1.31358 1.32038 1.33187 1.33547 1.33833 1.34956 1.36228 1.36412 1.37114 1.37327 1.38173 1.38415 1.38750 1.39007 1.39518 1.40183 1.40950 1.41993 1.42476 1.42938 1.44643 1.44969 1.45842 1.46866 1.47384 1.48363 1.49317 1.49502 1.49838 1.51463 1.53001 1.54048 1.55006 1.55874 1.56605 1.58899 1.60788 1.62614 1.63724 1.65454 1.69610 1.70045 1.71246 1.71718 1.72010 1.72401 1.73622 1.74411 1.74892 1.75455 1.75894 1.76948 1.77205 1.78253 1.78572 1.79943 1.80231 1.80839 1.81128 1.81663 1.82044 1.82366 1.83088 1.83628 1.84104 1.85160 1.86610 1.88124 1.88608 1.89993 1.90817 1.91912 1.92064 1.92651 1.93276 1.93639 1.93969 1.94499 1.95183 1.95814 1.96666 1.97196 1.97878 1.98061 1.98323 1.99290 1.99686 2.00220 2.00893 2.01125 2.02040 2.03108 2.04029 2.04430 2.04604 2.05454 2.06597 2.06672 2.07673 2.08797 2.09213 2.09257 2.09526 2.10193 2.10787 2.11557 2.13510 2.13829 2.14228 2.14631 2.15376 2.15749 2.16559 2.17213 2.17915 2.18236 2.19310 2.20206 2.20751 2.21705 2.22587 2.23111 2.23430 2.24083 2.24316 2.26070 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0.43157 0.43453 0.45773 0.46617 0.47432 0.48195 0.48421 0.49257 0.50545 0.50921 0.51702 0.52247 0.52682 0.53753 0.54154 0.54837 0.55422 0.55882 0.56226 0.56579 0.56979 0.57955 0.58058 0.58767 0.59247 0.59495 0.59874 0.60165 0.60454 0.60745 0.60937 0.62082 0.62233 0.62452 0.63358 0.63834 0.64844 0.65252 0.65511 0.66343 0.66975 0.68568 0.68906 0.69289 0.69425 0.69701 0.70096 0.71301 0.71337 0.72072 0.72446 0.73357 0.73490 0.73720 0.74564 0.75358 0.76614 0.77454 0.78035 0.78644 0.79635 0.80308 0.80867 0.81399 0.81690 0.82169 0.82697 0.82840 0.83046 0.83453 0.83698 0.84119 0.84501 0.84828 0.85839 0.86478 0.86725 0.87131 0.87777 0.88171 0.89273 0.89900 0.90327 0.90696 0.90939 0.91131 0.91384 0.91593 0.92666 0.93068 0.94180 0.94815 0.95165 0.95932 0.96591 0.97024 0.97399 0.97601 0.97895 0.99070 0.99393 1.00497 1.00718 1.01422 1.02130 1.03411 1.04165 1.05103 1.05261 1.06898 1.07162 1.07747 1.08144 1.08207 1.10019 1.10722 1.11301 1.11931 1.12463 1.12929 1.12987 1.13787 1.14903 1.15331 1.16046 1.16628 1.16836 1.17622 1.18092 1.18570 1.19094 1.20531 1.20641 1.20746 1.21076 1.22306 1.22865 1.23184 1.24862 1.25440 1.26030 1.26299 1.26882 1.27989 1.28412 1.29292 1.29676 1.30088 1.30461 1.30932 1.31450 1.32118 1.33297 1.33645 1.33997 1.35105 1.36316 1.36472 1.37201 1.37404 1.38205 1.38452 1.38876 1.39061 1.39591 1.40238 1.40994 1.42134 1.42521 1.43063 1.44741 1.45119 1.45972 1.46950 1.47501 1.48434 1.49378 1.49594 1.49927 1.51589 1.53094 1.54157 1.55122 1.55999 1.56735 1.59073 1.60877 1.62669 1.63861 1.65548 1.69699 1.70291 1.71348 1.71836 1.72072 1.72461 1.73661 1.74483 1.74996 1.75508 1.75959 1.76960 1.77285 1.78341 1.78644 1.79996 1.80290 1.80897 1.81168 1.81747 1.82127 1.82399 1.83220 1.83733 1.84359 1.85300 1.86731 1.88309 1.88785 1.90096 1.91083 1.91988 1.92132 1.92805 1.93377 1.93749 1.94112 1.94573 1.95326 1.95901 1.96763 1.97286 1.97943 1.98117 1.98409 1.99436 1.99749 2.00360 2.00980 2.01269 2.02130 2.03259 2.04087 2.04489 2.04638 2.05566 2.06646 2.06764 2.07766 2.08901 2.09223 2.09258 2.09602 2.10351 2.10894 2.11727 2.13780 2.14328 2.14732 2.15434 2.15731 2.16287 2.17219 2.17587 2.18280 2.18758 2.19411 2.20793 2.21499 2.21800 2.22832 2.23529 2.24208 2.24415 2.25413 2.26435 2.26980 2.27430 2.28252 2.28407 2.28606 2.29101 2.29908 2.30647 2.31755 2.32050 2.33236 2.33864 2.34432 2.36113 2.36519 2.37878 2.38007 2.38580 2.40054 2.40712 2.42125 2.43487 2.43686 2.44164 2.44898 2.45694 2.46337 2.46730 2.46969 2.47967 2.48074 2.48385 2.48765 2.49857 2.50294 2.50590 2.51463 2.52568 2.53098 2.53506 2.54716 2.55421 2.56128 2.56857 2.57484 2.58183 2.58367 2.59203 2.59467 2.59926 2.60451 2.61264 2.62329 2.62982 2.63808 2.64113 2.64565 2.65165 2.66239 2.66344 2.66762 2.68274 2.69900 2.70557 2.70817 2.72106 2.73353 2.73509 2.74642 2.75083 2.75739 2.75811 2.76089 2.76366 2.76850 2.77549 2.78184 2.79243 2.80362 2.81160 2.82090 2.83102 2.85493 2.86975 2.90543 2.90984 2.91125 2.91663 2.92448 2.95264 2.95390 2.95645 3.00753 3.01453 3.02839 3.03360 3.04174 3.08503 3.09291 3.10741 3.11684 3.13509 3.14723 3.17780 3.20440 3.25230 3.25488 3.27378 3.29126 3.30884 3.31313 3.31729 3.32537 3.33189 3.34932 3.35634 3.36229 3.37380 3.43905 3.44266 3.45171 3.46859 3.47561 3.52215 3.53044 3.53206 3.53895 3.54144 3.57428 3.61010 3.62311 3.86352 3.90340 3.91196 3.95518 17.82605 2-A. 1.8758 8.6649 5.1950 10.2756 -129.3845 -194.0132 -164.2104 2.5099 4.5494 -3.6639 33.1515 -31.4772 -1.6744 2.5099 4.5494 -3.6639 -26.9418 229.6433 95.3191 7.9198 -29.7251 -117.0097 43.2753 2.9980 58.1555 -36.5646 -6154.3402 -5544.2556 -3106.6707 166.0184 -106.6107 -57.1464 -31.4330 152.4300 -39.4734 -2155.0198 -1979.5155 -1354.1540 -9.1325 73.8452 -25.0022 C26H22N4O3Ru(1+,2) 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 0 0 0 0 0 0 0 0 0 0 517.3731999999997 AuxInfo=1/0/N:38,35,48,37,51,46,33,34,50,45,32,47,42,55,44,43,30,31,56;22,5,7,3,4,9,2;26,15,17,13,14,19,12;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18-1,19.1;2*2.3,3.3,4.3,5.3,6.3,7-1;/rA:56RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOOC3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHHC3O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;s1;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s47;s48s50;s48;s51;s44;s31s50;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1464926 0.1020738 0.0905652 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= 643 644 644 645 646 MxSgAt= 56 MxSgA2= 56. 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 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= 23005 NPrTT= 124924 LenC2= 17703 LenP2D= 54686. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 629 RedAO= T EigKep= 2.69D-04 NBF= 629 NBsUse= 629 1.00D-06 EigRej= -1.00D+00 NBFU= 629 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= 635 635 635 635 635 MxSgAt= 56 MxSgA2= 56. 1 open 1 1 1 -1538.57175042917 -1540.02763908662 -1.455888657453 -1536.53921228958 3.488426797039 -1541.71857234440 -5.179360054817 -1541.60856997098 0.110002373423 -1542.15907596996 -0.550505998985 -1542.51097139564 -0.351895425682 -1542.58173669741 -0.070765301769 -1542.58895418055 -0.007217483135 -1542.59222629508 -0.003272114531 -1542.59280801174 -0.000581716661 -1542.59288044636 -0.000072434616 -1542.59289880499 -0.000018358636 -1542.59290749592 -0.000008690924 -1542.59291102143 -0.000003525511 -1542.59291252519 -0.000001503763 -1542.59291361406 -0.000001088867 -1542.59291450640 -0.000000892344 -1542.59291485767 -0.000000351266 -1542.59291498653 -0.000000128858 -1542.59291501611 -0.000000029580 -1542.59291502975 -0.000000013642 -1542.59291503386 -0.000000004116 -1542.59291503557 -0.000000001709 -1542.59291503585 -0.000000000279 -1542.59291503594 -0.000000000090 -1542.59291503596 -0.000000000015 -1542.59291503597 -0.000000000015 -1542.59291503597 0.000000000001 -1542.59291503596 0.000000000015 -1542.59291504 30 0.7543 1.471864662202e+03 -1.125888113270e+04 4.383630056488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1374182 IEndB= 1374182 NGot= 6710886400 MDV= 6709974415 LenX= 6709974415 LenY= 6709528859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7543 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 47 48 49 50 51 52 53 54 55 56 Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H C O 99 14 13 13 13 1 13 1 13 1 1 14 13 13 13 1 13 1 13 1 1 13 1 1 1 13 1 1 1 17 17 13 13 13 13 1 13 13 1 1 1 13 14 14 13 13 13 13 1 13 13 1 1 1 13 17 -0.00001 -0.01082 0.00055 0.00232 -0.00088 -0.00012 -0.00052 -0.00017 0.00006 0.00027 0.00041 -0.01008 -0.00011 0.00090 -0.00071 -0.00008 -0.00043 -0.00009 -0.00046 0.00042 0.00022 -0.00005 0.00005 0.00001 -0.00001 0.00004 -0.00007 -0.00002 -0.00002 0.03242 0.01334 -0.00775 0.00484 0.00391 -0.00334 -0.00054 -0.00231 0.00398 0.00022 0.00015 -0.00047 -0.00358 -0.01270 0.00002 -0.00007 0.00007 -0.00199 0.00008 -0.00007 -0.00033 0.00041 -0.00003 -0.00007 -0.00005 -0.00127 0.00566 0.00180 -3.49703 0.61882 2.60438 -0.98894 -0.54884 -0.58427 -0.74168 0.07046 1.21350 1.84848 -3.25809 -0.12789 1.01462 -0.79306 -0.37062 -0.48024 -0.41500 -0.52012 1.89081 0.97258 -0.05898 0.21423 0.03743 -0.02308 0.04127 -0.30913 -0.09811 -0.11028 -19.65052 -8.08451 -8.71369 5.44190 4.39174 -3.75232 -2.39225 -2.59379 4.47746 0.99722 0.64945 -2.07967 -4.01944 -4.10480 0.00513 -0.08176 0.08407 -2.24003 0.09220 -0.29462 -0.36663 0.46413 -0.14145 -0.29682 -0.23061 -1.43253 -3.43267 0.00064 -1.24783 0.22081 0.92931 -0.35288 -0.19584 -0.20848 -0.26465 0.02514 0.43301 0.65959 -1.16257 -0.04564 0.36204 -0.28298 -0.13225 -0.17136 -0.14808 -0.18559 0.67469 0.34704 -0.02105 0.07644 0.01336 -0.00824 0.01473 -0.11030 -0.03501 -0.03935 -7.01179 -2.88476 -3.10926 1.94180 1.56708 -1.33892 -0.85361 -0.92553 1.59767 0.35583 0.23174 -0.74208 -1.43424 -1.46470 0.00183 -0.02917 0.03000 -0.79930 0.03290 -0.10513 -0.13082 0.16561 -0.05047 -0.10591 -0.08229 -0.51116 -1.22486 0.00060 -1.16648 0.20642 0.86873 -0.32987 -0.18307 -0.19489 -0.24740 0.02350 0.40478 0.61659 -1.08678 -0.04266 0.33844 -0.26454 -0.12362 -0.16019 -0.13843 -0.17349 0.63071 0.32442 -0.01967 0.07146 0.01249 -0.00770 0.01377 -0.10311 -0.03273 -0.03679 -6.55471 -2.69670 -2.90657 1.81522 1.46493 -1.25164 -0.79797 -0.86519 1.49352 0.33264 0.21663 -0.69370 -1.34074 -1.36921 0.00171 -0.02727 0.02804 -0.74719 0.03075 -0.09828 -0.12229 0.15482 -0.04718 -0.09901 -0.07692 -0.47784 -1.14502 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 47 48 49 50 51 52 53 54 55 56 0.151538 0.012051 0.003836 0.001743 0.003127 0.006362 0.003493 0.005227 0.001880 0.001829 0.001490 0.010948 0.004421 0.004643 0.002661 0.009344 0.001938 0.003730 0.003609 0.001976 0.001360 0.001038 0.000897 0.000900 0.000845 0.001081 0.000817 0.000913 0.000830 0.524951 0.286305 -0.026203 0.028514 0.019988 -0.015053 -0.001992 -0.009636 0.025477 -0.000960 -0.001188 -0.000478 -0.015862 0.020061 0.000316 0.001920 0.000785 -0.006474 0.000518 -0.000517 -0.001893 0.000991 -0.000408 -0.000587 -0.001045 0.001107 0.117907 0.157979 0.002663 0.005817 0.006779 -0.000769 0.000654 -0.000759 0.001921 -0.000312 -0.000658 -0.000283 -0.002215 0.009480 0.006466 -0.001736 -0.001951 -0.000753 0.002373 0.001214 -0.000776 -0.000276 -0.000544 -0.000438 -0.000435 -0.000385 -0.000463 -0.000384 -0.000438 -0.000369 -0.258034 -0.140462 0.014755 -0.012109 -0.011447 0.007941 0.002828 0.004632 -0.012929 0.000398 0.000175 -0.000249 0.002178 -0.007272 -0.001035 -0.002481 -0.001106 -0.000635 -0.000497 -0.000519 0.000593 -0.000061 -0.000184 0.000411 -0.000805 0.004734 -0.057942 -0.309517 -0.014714 -0.009654 -0.008522 -0.002358 -0.007016 -0.002734 -0.007148 -0.001568 -0.001171 -0.001208 -0.008733 -0.013901 -0.011109 -0.000925 -0.007394 -0.001185 -0.006103 -0.004823 -0.001200 -0.001083 -0.000493 -0.000459 -0.000465 -0.000460 -0.000618 -0.000434 -0.000475 -0.000460 -0.266917 -0.145844 0.011447 -0.016404 -0.008540 0.007112 -0.000835 0.005004 -0.012549 0.000562 0.001013 0.000726 0.013684 -0.012788 0.000719 0.000561 0.000321 0.007108 -0.000021 0.001036 0.001300 -0.000931 0.000593 0.000176 0.001850 -0.005841 -0.059965 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 47 48 49 50 51 52 53 54 55 56 0.017144 0.003352 -0.008540 0.010194 -0.001091 -0.004735 0.002002 0.006550 0.000487 -0.000912 0.001276 0.000465 -0.008718 0.009261 -0.000934 -0.004671 0.001955 0.006393 0.000643 -0.000921 0.001335 0.000108 0.000117 -0.000075 0.000259 0.000177 0.000177 0.000001 0.000254 0.198849 0.031607 -0.000512 -0.003753 -0.002026 -0.001091 -0.000566 -0.000368 0.001851 -0.000016 0.000039 0.000171 -0.000854 0.005833 0.000352 0.000973 0.000598 -0.002245 0.000788 -0.000016 -0.000257 0.002449 -0.000137 -0.000662 -0.000034 -0.002614 -0.008100 -0.099652 0.001048 0.002292 -0.004536 0.000244 0.001212 -0.001185 -0.002600 -0.000067 -0.000098 -0.000360 -0.004092 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C 13 0.9485 0.3161 -0.0179 -0.2959 0.9051 0.3054 0.1127 -0.2844 0.952 -0.0072 -7.0E-4 0.0079 -0.972 -0.09 1.062 -0.347 -0.032 0.379 -0.324 -0.03 0.354 47 C 13 -0.3878 0.7655 0.5135 0.4248 -0.346 0.8366 0.818 0.5425 -0.191 -0.0014 5.0E-4 0.001 -0.192 0.061 0.13 -0.068 0.022 0.046 -0.064 0.02 0.043 48 C 13 -0.3375 0.9211 0.1942 0.9354 0.3512 -0.0403 0.1053 -0.168 0.9801 -6.0E-4 -5.0E-4 0.0011 -0.305 -0.283 0.588 -0.109 -0.101 0.21 -0.102 -0.094 0.196 49 H 1 -0.3566 0.6605 0.6608 0.9246 0.3509 0.1482 0.1339 -0.6638 0.7358 -0.0034 -0.0018 0.0052 -0.454 -0.244 0.698 -0.162 -0.087 0.249 -0.151 -0.082 0.233 50 C 13 -0.361 0.7095 0.6052 0.6478 -0.276 0.7101 0.6709 0.6484 -0.3599 -0.003 -6.0E-4 0.0036 -0.409 -0.075 0.484 -0.146 -0.027 0.173 -0.136 -0.025 0.161 51 C 13 0.6435 -0.5771 -0.5028 0.7218 0.6761 0.1478 0.2547 -0.4581 0.8517 -6.0E-4 -5.0E-4 0.001 -0.3 -0.248 0.548 -0.107 -0.088 0.196 -0.1 -0.083 0.183 52 H 1 0.9184 0.3771 -0.1197 -0.1432 0.5988 0.788 -0.3688 0.7065 -0.6039 -9.0E-4 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-0.019503842 -0.015921977 -0.000477111 0.005547938 0.003320088 0.000905418 0.005745343 -0.008764680 0.000641449 0.008604393 -0.005610962 0.002012784 0.011317222 0.003402200 -0.000713251 0.008161249 0.010502207 0.000780223 0.011623679 0.048623258 -0.019300579 0.062830854 0.016771069 0.005006346 -0.053678608 -0.066707972 0.026347929 -0.028262909 0.028210512 -0.009889857 0.020515036 -0.004291798 -0.000608615 -0.008836610 -0.016248579 -0.020098837 0.068628514 -0.034771512 -0.005026925 0.003563259 0.005036236 0.000700283 0.003364012 -0.042740753 0.017058358 -0.071148920 0.009869803 -0.009810135 0.012713282 0.004279777 0.003240690 -0.007175283 -0.003352648 -0.000221096 -0.010348781 0.012765333 0.002109645 0.007380506 -0.030966281 -0.000154368 -0.022655708 -0.003739283 0.003619376 0.045132483 0.071148920 0.021377365 (Enter /ichec/packages/gaussian/09e01/l716.exe) 0.7547 0.7563 0.7570 0.7575 0.7579 0.7576 0.7576 0.7574 0.7576 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7577 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7576 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 0.7578 open 1 1 1 -1542.72572733726 -1542.72572764765 -0.000000310392 -1542.72572764886 -0.000000001205 -1542.72572764929 -0.000000000434 -1542.72572764951 -0.000000000216 -1542.72572764954 -0.000000000037 -1542.72572764956 -0.000000000015 -1542.72572764960 -0.000000000043 -1542.72572764961 -0.000000000006 -1542.72572764962 -0.000000000013 -1542.72572764962 0.000000000005 -1542.72572765 11 0.7578 1.471180869897e+03 -1.117295709720e+04 4.341217613779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1374182 IEndB= 1374182 NGot= 6710886400 MDV= 6709974415 LenX= 6709974415 LenY= 6709528859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7578 (Enter /ichec/packages/gaussian/09e01/l716.exe) 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 47 48 49 50 51 52 53 54 55 56 Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H C O 99 14 13 13 13 1 13 1 13 1 1 14 13 13 13 1 13 1 13 1 1 13 1 1 1 13 1 1 1 17 17 13 13 13 13 1 13 13 1 1 1 13 14 14 13 13 13 13 1 13 13 1 1 1 13 17 -0.00001 -0.01007 0.00113 0.00120 -0.00123 -0.00021 -0.00116 -0.00021 0.00169 0.00002 0.00006 -0.00822 0.00067 -0.00009 0.00005 -0.00009 -0.00055 -0.00011 0.00004 0.00005 -0.00003 -0.00038 0.00042 0.00008 0.00012 -0.00003 0.00002 0.00000 0.00000 0.02970 0.00317 -0.00817 0.00809 0.00879 -0.00447 -0.00073 -0.00401 0.00692 0.00036 0.00040 -0.00079 -0.00146 -0.01252 -0.00103 0.00110 -0.00090 -0.00135 0.00130 0.00004 0.00172 0.00004 -0.00015 -0.00002 0.00004 0.00057 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-0.46076 -0.31705 -0.43576 -0.31258 0.63297 0.02333 0.08841 -0.88599 0.25032 -0.03324 0.02009 -0.12934 -0.20512 -0.16639 0.01520 0.07755 -0.05069 -0.14098 0.63296 0.11957 0.17961 -0.01220 0.03455 0.00506 0.00712 -6.00493 -0.64131 -3.06411 3.03282 3.29713 -1.67525 -1.09470 -1.50220 2.59482 0.53259 0.59689 -1.17323 -0.54582 -1.34958 -0.11048 0.41251 -0.33649 -0.50701 0.48689 0.05735 0.64644 0.01386 -0.21710 -0.03210 0.05889 0.21409 -0.55446 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 47 48 49 50 51 52 53 54 55 56 -0.073594 0.009295 0.000444 0.002114 0.003012 -0.000001 0.003929 0.004613 -0.003047 0.000932 0.001666 0.006281 0.005155 0.006032 0.002318 0.001395 0.001907 0.004458 0.001863 0.001048 0.001515 0.000716 0.000888 0.000611 0.000797 0.000859 0.000765 0.000648 0.000725 0.289526 -0.051367 -0.015650 0.010126 0.022587 -0.012004 -0.002159 -0.009462 0.023925 -0.000598 -0.000499 0.000502 -0.008569 0.016909 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-0.017822 0.007972 -0.000887 0.007158 -0.015901 0.000702 0.000638 0.000759 0.013413 -0.021900 0.004144 -0.001813 0.002359 0.009350 -0.004003 0.000803 -0.000526 0.000426 0.000312 -0.000007 0.001935 -0.004305 -0.031285 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 47 48 49 50 51 52 53 54 55 56 0.033374 -0.001738 -0.002954 -0.000253 -0.001897 -0.004205 -0.001299 0.002658 0.000973 -0.001084 -0.000103 -0.001358 -0.004627 -0.001592 -0.001133 -0.004032 -0.000150 0.001491 -0.000547 -0.000978 -0.000046 -0.000378 -0.000247 -0.000572 -0.000244 -0.000321 -0.000170 -0.000411 -0.000215 0.058852 -0.047820 0.020390 -0.025326 -0.028470 0.012773 0.001313 0.012196 -0.025667 0.000714 0.001098 0.000542 0.008981 -0.027976 0.001654 -0.006665 0.001767 0.005322 -0.005362 0.000163 -0.002081 0.001298 0.000289 0.000889 0.000126 0.001201 -0.024773 -0.177123 0.001637 0.005201 -0.002676 -0.000289 0.002400 -0.002171 -0.005626 0.002500 0.000300 -0.000775 -0.000587 -0.004654 0.003754 -0.001312 -0.005413 0.000996 0.005526 -0.000055 -0.000814 0.000784 0.000030 0.000164 -0.000012 -0.000332 -0.000008 -0.000157 -0.000042 0.000147 -0.423418 -0.069085 0.016068 -0.014213 0.000643 0.008368 0.000235 0.009742 -0.015956 0.000839 0.001026 0.002130 0.007345 -0.002177 0.000829 -0.004355 0.000553 -0.000990 0.000478 -0.000243 -0.006316 -0.002532 -0.000574 -0.000416 0.000326 0.003584 0.009344 0.162163 -0.005305 0.003434 0.006044 -0.002645 -0.003072 -0.002333 -0.001024 0.007767 -0.000304 -0.000019 0.002091 0.002519 -0.000828 0.000319 0.004008 0.000079 0.000855 -0.000019 0.000456 -0.000038 0.000333 0.000053 -0.000006 0.000045 -0.000038 0.000021 0.000025 -0.000022 -0.023171 0.087805 0.002088 0.014939 0.004312 -0.002584 -0.001845 -0.002823 0.011165 0.000512 0.000859 0.002932 -0.000915 0.004509 -0.000383 0.001023 -0.001275 -0.006415 -0.001482 -0.000574 -0.001464 -0.001158 -0.001196 -0.000806 -0.000262 -0.007880 0.000245 0.6374 -0.3337 0.6945 0.7236 0.5691 -0.3906 -0.2649 0.7515 0.6042 -0.2841 0.0483 0.2358 6.96 -1.183 -5.777 2.484 -0.422 -2.061 2.322 -0.395 -1.927 1 Ru 99 -0.0361 0.421 0.9063 0.2803 0.8748 -0.3952 0.9592 -0.2398 0.1496 -0.0115 0.0016 0.01 -0.445 0.06 0.385 -0.159 0.022 0.137 -0.149 0.02 0.128 2 N 14 0.5209 0.7266 -0.448 -0.6406 0.6796 0.3574 0.5641 0.1008 0.8195 -0.0081 7.0E-4 0.0075 -1.093 0.091 1.003 -0.39 0.032 0.358 -0.365 0.03 0.334 3 C 13 -0.0786 0.9047 -0.4187 0.9166 0.2308 0.3266 -0.3921 0.3581 0.8474 -0.0092 0.0011 0.0081 -1.238 0.147 1.091 -0.442 0.053 0.389 -0.413 0.049 0.364 4 C 13 0.1642 0.5422 0.8241 0.4844 0.6834 -0.5462 0.8593 -0.4889 0.1504 -0.0047 7.0E-4 0.004 -0.631 0.089 0.542 -0.225 0.032 0.194 -0.211 0.03 0.181 5 C 13 -0.2078 0.341 0.9168 0.7963 0.6033 -0.0439 -0.5681 0.7209 -0.3969 -0.0037 -0.0033 0.007 -1.97 -1.771 3.741 -0.703 -0.632 1.335 -0.657 -0.591 1.248 6 H 1 0.2667 0.5248 0.8083 -0.023 0.8419 -0.5391 0.9635 -0.1252 -0.2366 -0.0052 6.0E-4 0.0046 -0.699 0.077 0.621 -0.249 0.028 0.222 -0.233 0.026 0.207 7 C 13 0.5328 -0.2516 0.808 -0.0724 0.9377 0.3398 0.8431 0.2396 -0.4814 -0.0052 -0.0034 0.0086 -2.76 -1.818 4.578 -0.985 -0.649 1.634 -0.921 -0.607 1.527 8 H 1 0.2061 0.7687 -0.6055 0.9594 -0.2806 -0.0297 0.1927 0.5748 0.7953 -0.0068 -0.0034 0.0102 -0.907 -0.457 1.365 -0.324 -0.163 0.487 -0.303 -0.153 0.455 9 C 13 0.0818 0.3971 0.9141 0.5563 0.7428 -0.3724 0.8269 -0.539 0.1602 -0.001 -7.0E-4 0.0017 -0.523 -0.382 0.905 -0.187 -0.136 0.323 -0.174 -0.127 0.302 10 H 1 0.2744 0.1966 0.9413 -0.0211 0.9799 -0.1985 0.9614 -0.0346 -0.273 -0.0011 -8.0E-4 0.0019 -0.568 -0.44 1.008 -0.203 -0.157 0.36 -0.19 -0.147 0.336 11 H 1 -0.0297 -0.5998 0.7996 0.1879 0.7824 0.5938 0.9817 -0.1679 -0.0895 -0.0053 -0.0012 0.0066 -0.206 -0.047 0.253 -0.074 -0.017 0.09 -0.069 -0.016 0.084 12 N 14 0.2942 0.9261 -0.2362 0.4816 0.0699 0.8736 0.8255 -0.3708 -0.4255 -0.0057 -0.004 0.0096 -0.761 -0.531 1.293 -0.272 -0.19 0.461 -0.254 -0.177 0.431 13 C 13 0.0668 0.9717 0.2267 -0.3901 -0.1837 0.9023 0.9183 -0.1487 0.3668 -0.0044 -0.0034 0.0078 -0.589 -0.456 1.045 -0.21 -0.163 0.373 -0.196 -0.152 0.349 14 C 13 0.3436 0.1445 0.9279 0.211 0.951 -0.2262 0.9151 -0.2735 -0.2963 -0.0017 -0.0014 0.0031 -0.228 -0.185 0.413 -0.081 -0.066 0.148 -0.076 -0.062 0.138 15 C 13 0.4852 -0.3035 0.82 0.5782 0.8149 -0.0405 0.656 -0.4938 -0.5709 -0.0052 -0.0039 0.0091 -2.792 -2.085 4.877 -0.996 -0.744 1.74 -0.931 -0.696 1.627 16 H 1 -0.2756 -0.5459 0.7912 -0.1388 0.8371 0.5292 0.9512 -0.0361 0.3065 -0.0012 -0.001 0.0022 -0.168 -0.132 0.3 -0.06 -0.047 0.107 -0.056 -0.044 0.1 17 C 13 -0.5453 0.161 0.8226 -0.0333 0.9764 -0.2132 0.8376 0.1437 0.5271 -0.0043 -0.0039 0.0082 -2.304 -2.066 4.37 -0.822 -0.737 1.56 -0.769 -0.689 1.458 18 H 1 0.0233 0.0366 0.9991 0.2139 0.976 -0.0407 0.9766 -0.2147 -0.0149 -0.0014 -6.0E-4 0.002 -0.183 -0.084 0.266 -0.065 -0.03 0.095 -0.061 -0.028 0.089 19 C 13 0.188 -0.3618 0.9131 0.5167 0.8271 0.2213 0.8353 -0.4301 -0.3425 -0.001 -9.0E-4 0.0019 -0.544 -0.462 1.006 -0.194 -0.165 0.359 -0.182 -0.154 0.336 20 H 1 -0.2939 0.2133 0.9317 0.085 0.9767 -0.1968 0.952 -0.0214 0.3053 -9.0E-4 -8.0E-4 0.0018 -0.5 -0.443 0.943 -0.178 -0.158 0.336 -0.167 -0.148 0.315 21 H 1 0.2153 0.801 -0.5586 0.2197 0.5176 0.8269 0.9515 -0.3008 -0.0645 -8.0E-4 -1.0E-4 8.0E-4 -0.103 -0.009 0.112 -0.037 -0.003 0.04 -0.034 -0.003 0.037 22 C 13 -0.1958 -0.665 0.7207 0.0523 0.7268 0.6848 0.9792 -0.1718 0.1075 -6.0E-4 -4.0E-4 9.0E-4 -0.297 -0.21 0.506 -0.106 -0.075 0.181 -0.099 -0.07 0.169 23 H 1 0.1607 0.2855 0.9448 0.4479 0.832 -0.3275 0.8795 -0.4758 -0.0058 -5.0E-4 -4.0E-4 9.0E-4 -0.255 -0.236 0.491 -0.091 -0.084 0.175 -0.085 -0.079 0.164 24 H 1 0.2924 0.321 0.9008 0.087 0.9291 -0.3594 0.9523 -0.1834 -0.2438 -5.0E-4 -4.0E-4 9.0E-4 -0.263 -0.233 0.496 -0.094 -0.083 0.177 -0.088 -0.078 0.165 25 H 1 0.1445 0.596 0.7899 0.1878 0.7673 -0.6132 0.9715 -0.2369 0.001 -5.0E-4 -4.0E-4 9.0E-4 -0.068 -0.058 0.126 -0.024 -0.021 0.045 -0.023 -0.019 0.042 26 C 13 0.1417 0.0755 0.987 0.1322 0.9867 -0.0945 0.981 -0.1438 -0.1299 -4.0E-4 -4.0E-4 8.0E-4 -0.223 -0.21 0.433 -0.08 -0.075 0.154 -0.074 -0.07 0.144 27 H 1 -0.0768 -0.2966 0.9519 0.3607 0.8818 0.3038 0.9295 -0.3667 -0.0393 -4.0E-4 -4.0E-4 8.0E-4 -0.224 -0.209 0.433 -0.08 -0.075 0.155 -0.075 -0.07 0.145 28 H 1 -0.1691 -0.2354 0.9571 0.1507 0.9535 0.2612 0.974 -0.1884 0.1257 -4.0E-4 -4.0E-4 8.0E-4 -0.216 -0.203 0.419 -0.077 -0.072 0.149 -0.072 -0.068 0.14 29 H 1 -0.3503 0.8541 -0.3845 0.4745 0.5158 0.7133 0.8075 0.0674 -0.586 -0.3187 -0.2829 0.6017 23.064 20.473 -43.538 8.23 7.305 -15.535 7.693 6.829 -14.523 30 O 17 0.9004 0.0555 0.4315 0.205 0.8207 -0.5333 -0.3837 0.5686 0.7276 -0.0874 -0.0631 0.1505 6.325 4.566 -10.892 2.257 1.629 -3.886 2.11 1.523 -3.633 31 O 17 0.8391 -0.4674 -0.2782 0.1781 0.7193 -0.6714 0.514 0.5139 0.6869 -0.0323 0.0061 0.0262 -4.339 0.822 3.517 -1.548 0.293 1.255 -1.447 0.274 1.173 32 C 13 0.0898 -0.3943 0.9146 0.72 0.6602 0.2139 0.6881 -0.6393 -0.3432 -0.0234 -0.0173 0.0407 -3.143 -2.324 5.467 -1.122 -0.829 1.951 -1.048 -0.775 1.824 33 C 13 0.4523 0.7438 -0.4921 0.2851 0.4022 0.87 0.8451 -0.5338 -0.0301 -0.0249 -0.0156 0.0405 -3.345 -2.096 5.441 -1.194 -0.748 1.942 -1.116 -0.699 1.815 34 C 13 0.8475 -0.4512 -0.2796 -0.1126 -0.6676 0.7359 0.5187 0.5922 0.6166 -0.0216 0.009 0.0125 -2.894 1.213 1.681 -1.033 0.433 0.6 -0.965 0.404 0.561 35 C 13 0.8469 -0.3244 -0.4214 0.499 0.2104 0.8407 0.184 0.9222 -0.3401 -0.0028 -0.0012 0.004 -1.483 -0.645 2.128 -0.529 -0.23 0.759 -0.495 -0.215 0.71 36 H 1 0.814 -0.4751 -0.3342 0.1897 0.7613 -0.62 0.549 0.4413 0.7098 -0.0206 0.0076 0.0129 -2.762 1.026 1.736 -0.985 0.366 0.619 -0.921 0.342 0.579 37 C 13 0.1711 0.731 -0.6606 0.5344 0.4944 0.6855 0.8277 -0.4703 -0.306 -0.0241 -0.0203 0.0444 -3.237 -2.722 5.959 -1.155 -0.971 2.126 -1.08 -0.908 1.988 38 C 13 0.8619 -0.4345 -0.2615 0.2161 0.7811 -0.5858 0.4588 0.4483 0.7671 -0.0012 -3.0E-4 0.0015 -0.647 -0.155 0.802 -0.231 -0.055 0.286 -0.216 -0.052 0.267 39 H 1 0.8105 -0.5618 -0.1656 -0.2993 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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