9-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 165 165 C1[X(C27H20MnN5O4)] C1[X(C27H20MnN5O4)] 513.2580489999998 0 3 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,32,37,29,38;48,47,49,46,50,45;1;56/E:(18,19);;(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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57MnO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;s1;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/419238/Gau-73012.inp" -scrdir="/localscratch/419238/" chk=Mn_31a_15_OH_LSb3lyp.chk nprocshared=40 mem=100GB #p opt guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3l 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=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=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=-5,82=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/Mn_31a_15_OH/Mn_31a_15_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 47 48 49 50 51 52 53 54 55 56 57 55 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 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 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 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 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 R63 R64 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 15 15 16 16 17 19 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 45 45 46 46 47 47 48 48 49 49 50 56 4 18 19 29 45 56 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 38 31 39 32 40 33 37 34 41 35 42 36 43 37 44 38 46 50 47 51 48 52 49 53 50 54 55 57 2.0212 1.9457 2.1594 2.4479 2.1297 1.8517 1.2559 1.3048 1.4973 1.4027 1.4072 1.406 1.0847 1.399 1.0852 1.3942 1.0846 1.3876 1.413 1.3716 1.0132 1.4516 1.3339 1.4123 1.4343 1.3889 1.0865 1.4037 1.0849 1.3894 1.0863 1.4149 1.0861 1.3352 1.3726 1.3614 1.3114 1.3795 1.0839 1.4083 1.0851 1.4209 1.4326 1.3777 1.0855 1.4231 1.0854 1.3764 1.0852 1.4219 1.0852 1.3655 1.3501 1.3486 1.3916 1.0838 1.3966 1.084 1.3961 1.085 1.3922 1.0841 1.0833 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 4 4 4 4 18 18 18 18 19 19 29 29 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 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 1 1 30 29 29 31 30 30 32 31 31 33 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 29 1 1 46 45 45 47 46 46 48 47 47 49 48 48 50 45 45 49 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 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 56 19 29 45 56 19 29 45 56 45 56 45 56 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 30 38 38 31 39 39 32 40 40 33 37 37 34 41 41 35 42 42 36 43 43 37 44 44 36 38 38 37 46 50 50 47 51 51 48 52 52 49 53 53 50 54 54 49 55 55 57 85.5732 97.8587 87.2531 92.391 84.3556 91.5694 89.463 91.8017 87.3588 97.9886 82.7519 91.964 120.6822 119.27 120.0434 136.5087 121.0926 122.8822 116.0106 121.9349 118.72 119.345 122.0286 118.9527 119.0179 116.3831 121.6277 121.989 133.0635 121.9655 104.9709 108.2356 125.6482 126.0958 126.1518 110.2542 123.5816 120.271 120.3642 119.3559 121.6444 119.3175 119.0277 119.1245 120.1648 120.7067 120.4664 120.1001 119.4331 121.7134 120.7622 117.5197 117.6901 124.8477 117.3759 131.2633 128.3533 123.1845 107.4971 121.6718 129.2827 109.0422 122.0801 116.5613 121.3529 122.5821 114.9771 122.4407 118.0981 120.836 121.0657 124.5681 116.1734 119.2585 119.6629 119.0679 121.2692 120.9486 119.9177 119.1337 120.7928 119.2189 119.9884 119.4192 121.7977 118.783 119.918 122.3661 117.7158 119.4264 119.4901 121.4905 119.0193 122.137 116.2717 121.5906 118.9191 119.5523 121.5286 118.8474 120.5722 120.5804 118.9844 121.4794 119.5362 122.0915 116.2746 121.6337 106.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A110 A111 A112 A113 A114 A115 4 19 45 4 19 45 1 1 1 1 1 1 18 29 56 18 29 56 19 4 4 19 4 4 -1 -1 -1 -2 -2 -2 169.9288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.432 179.6442 182.8321 169.8525 174.6065 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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 19 29 45 56 3 19 29 45 56 4 4 18 18 45 45 56 56 11 11 20 20 4 4 18 18 45 45 56 56 4 4 18 18 19 19 29 29 46 50 4 18 19 29 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 1 1 38 38 1 30 29 29 39 39 30 30 40 40 31 31 37 37 31 31 33 33 32 32 41 41 33 33 42 42 34 34 43 43 35 35 44 44 32 36 1 1 50 50 1 1 46 46 45 45 51 51 46 46 52 52 47 47 53 53 48 48 54 54 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 45 45 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 45 45 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 4 4 4 4 18 18 18 18 18 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 45 45 45 45 45 45 45 45 56 56 56 56 56 56 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 38 38 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 46 46 46 46 50 50 50 50 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 3 3 3 3 17 17 17 17 17 11 20 11 20 11 20 11 20 30 38 30 38 30 38 30 38 30 38 30 38 46 50 46 50 46 50 46 50 57 57 57 57 57 57 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 39 31 39 37 37 32 40 32 40 33 37 33 37 34 41 34 41 36 38 36 38 35 42 35 42 36 43 36 43 37 44 37 44 32 38 32 38 29 29 47 51 47 51 49 55 49 55 48 52 48 52 49 53 49 53 50 54 50 54 45 55 45 55 16.5611 -153.2914 -70.9997 114.3938 40.6066 26.9611 -162.906 114.36 -70.8908 177.4648 -15.2213 -5.3673 161.9466 -95.0884 72.2255 85.666 -107.0201 -40.5377 141.3738 118.9486 -59.1399 138.2068 -42.6509 -37.2493 141.8931 52.0096 -128.8481 -129.1066 50.0357 -39.1169 141.041 150.8183 -29.0238 -124.8074 55.3504 59.1679 -120.6742 -36.3518 145.9854 2.6845 173.0984 88.547 -95.2686 170.6572 -10.1121 -2.5774 175.9738 178.181 -3.2677 178.5849 -1.3155 -0.0614 -179.9618 -177.9395 1.3315 0.68 179.9511 -0.4604 179.8698 179.4394 -0.2304 0.3411 -179.5449 -179.9894 0.1246 -179.9146 0.2824 -0.029 -179.832 -179.7396 -1.3029 0.0874 178.5241 -0.8208 179.7761 179.3282 -0.0749 -178.8177 -0.0714 2.7545 -178.4992 15.4519 -165.6429 -163.1363 15.769 168.9119 0.0229 -12.3032 178.8077 178.8576 0.0441 -0.0587 -178.8722 -178.2738 5.2024 0.6414 -175.8824 -0.3626 -179.644 178.4542 -0.8272 0.1826 -179.5761 179.46 -0.2988 0.4296 179.6187 -179.8101 -0.621 -0.8331 175.9545 179.9526 -3.2597 -31.7329 151.7334 11.093 -169.5633 -179.3101 0.0336 178.8579 -1.0137 -0.2438 179.8846 -179.2116 -0.0625 0.351 -179.7754 -179.7869 0.0867 179.7982 -0.1606 -0.0751 179.9661 -179.935 0.0289 0.0226 179.9865 179.9522 -0.1298 -0.0089 179.9091 -0.0253 179.9803 -179.9884 0.0172 0.0141 -179.9637 -179.9914 0.0307 -0.0001 -179.9605 179.9776 0.0172 -0.0022 -179.924 179.9594 0.0376 0.2479 -179.8325 179.8911 0.1889 -0.2628 -179.9651 -179.7154 0.4553 0.4418 -179.3876 -0.0385 179.9945 179.6481 -0.319 0.1651 -179.8776 -179.8686 0.0888 0.0025 179.9057 -179.9548 -0.0517 -0.3135 179.5068 179.7815 -0.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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= 24753 NPrTT= 137749 LenC2= 18637 LenP2D= 57042. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 669 RedAO= T EigKep= 5.05D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00347 0.01012 0.01100 0.01228 0.01266 0.01417 0.01635 0.01669 0.01743 0.01792 0.01838 0.01858 0.01866 0.01923 0.01951 0.01967 0.01980 0.01993 0.02010 0.02013 0.02030 0.02034 0.02043 0.02051 0.02060 0.02075 0.02090 0.02092 0.02107 0.02126 0.02135 0.02137 0.02137 0.02148 0.02152 0.02163 0.02165 0.02170 0.02175 0.02204 0.02220 0.02242 0.02267 0.02280 0.02282 0.02330 0.02341 0.02550 0.02972 0.04868 0.04956 0.07069 0.07252 0.08862 0.09786 0.10061 0.10621 0.10962 0.14081 0.15917 0.15963 0.15985 0.15992 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16279 0.18073 0.18602 0.21012 0.22000 0.22000 0.22000 0.22001 0.22158 0.22378 0.22579 0.22696 0.23450 0.23471 0.23789 0.23957 0.24307 0.24440 0.24602 0.24670 0.24859 0.24924 0.24954 0.24974 0.24990 0.25519 0.31767 0.34560 0.35223 0.35244 0.35268 0.35341 0.35355 0.35371 0.35376 0.35379 0.35384 0.35394 0.35412 0.35435 0.35440 0.35508 0.35510 0.35532 0.35540 0.35613 0.36189 0.36668 0.37321 0.39308 0.39965 0.40626 0.41031 0.41517 0.42191 0.42589 0.42658 0.42867 0.43162 0.43542 0.44298 0.44309 0.45328 0.45451 0.46157 0.46163 0.46406 0.46967 0.47014 0.47088 0.47503 0.47877 0.49044 0.49371 0.50735 0.51591 0.52519 0.52569 0.53016 0.54462 0.57295 0.62185 0.63692 0.81135 RFO step: Lambda=-4.25103741D-03 EMin= 2.30078761D-03 1 2 3 0.03976437 0.00045213 0.00000008 0.00025554 0.00014799 0.00014799 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 R63 R64 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 A111 A112 A113 A114 A115 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 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 3.81923 3.58886 3.50806 4.04602 4.01763 3.44007 2.36863 2.42401 2.81618 2.64216 2.64768 2.64545 2.04618 2.63098 2.05073 2.62536 2.05000 2.62565 2.65324 2.56514 1.90899 2.73056 2.52740 2.66262 2.67699 2.61214 2.05220 2.64896 2.04994 2.61582 2.05302 2.66658 2.05170 2.49690 2.61461 2.55473 2.45600 2.59566 2.04657 2.65201 2.05028 2.68002 2.70175 2.59037 2.05104 2.68587 2.05144 2.58766 2.05108 2.68671 2.05008 2.56507 2.54243 2.54302 2.62327 2.04412 2.62902 2.04957 2.62799 2.05178 2.62464 2.04980 2.04070 1.82408 1.57613 1.58788 1.51528 1.59171 1.59483 1.51578 1.55285 1.61960 1.56444 1.68751 1.45830 1.57389 2.14118 2.09805 2.04277 2.34336 2.13325 2.11141 2.03794 2.12467 2.07688 2.08162 2.12003 2.08114 2.08199 2.04233 2.12192 2.11894 2.31179 2.12925 1.84214 1.90789 2.19412 2.18076 2.18545 1.89742 2.20022 2.11887 2.07101 2.09331 2.11422 2.09145 2.07728 2.07881 2.09737 2.10694 2.10608 2.09372 2.08339 2.11604 2.11078 2.05633 2.05776 2.14446 2.08029 2.22402 2.21219 2.15299 1.90300 2.11198 2.29670 1.87432 2.10446 2.03864 2.14002 2.11947 2.02360 2.14011 2.06784 2.10158 2.11376 2.17296 2.03019 2.08003 2.09030 2.07641 2.11648 2.11147 2.09183 2.07989 2.10848 2.08152 2.09319 2.08480 2.12419 2.07419 2.09129 2.12637 2.06553 2.08246 2.07909 2.14181 2.06227 2.14141 2.03234 2.10942 2.07567 2.08847 2.11905 2.07048 2.10639 2.10631 2.07671 2.11810 2.08837 2.13980 2.04007 2.10329 1.87862 3.17096 3.16401 3.10700 3.21525 3.02128 3.03140 0.29211 -2.72918 -1.27202 1.97976 0.77484 0.46762 -2.79246 2.03162 -1.22125 3.08436 -0.26323 -0.13089 2.80471 -1.68358 1.25202 1.49187 -1.85571 -0.72915 2.44021 2.11588 -0.99794 2.44103 -0.71194 -0.63089 2.49933 0.92804 -2.22493 -2.25038 0.87983 -0.55794 2.58792 2.55380 -0.58352 -2.13444 1.01142 1.03635 -2.10097 -0.60579 2.58206 -0.05238 3.12700 1.52625 -1.64033 3.02944 -0.16434 -0.05983 3.04356 3.13259 -0.04721 3.09985 -0.03547 -0.00505 -3.14038 -3.08716 0.03148 0.01824 3.13688 -0.00766 3.14083 3.12764 -0.00704 0.00691 -3.13476 -3.14159 -0.00007 -3.14034 0.00648 0.00133 -3.13503 -3.13559 -0.02418 0.00139 3.11281 -0.01964 3.13995 3.12597 0.00236 -3.13154 -0.00478 0.03995 -3.11648 0.27154 -2.87283 -2.85268 0.28614 2.96615 0.00628 -0.19043 3.13288 3.12769 0.00933 -0.01109 -3.12945 -3.11903 0.06258 0.01983 -3.08175 -0.00248 -3.13174 3.11606 -0.01320 0.00685 -3.13270 3.13604 -0.00351 0.00249 3.13486 -3.14114 -0.00877 -0.01573 3.08736 3.13481 -0.04528 -0.48849 2.69362 0.18950 -2.97271 -3.12634 -0.00536 3.13095 -0.01006 0.00141 -3.13959 -3.13465 -0.00469 0.00254 -3.14101 -3.13969 -0.00005 3.13808 -0.00295 -0.00154 3.14061 -3.13971 0.00024 0.00130 3.14125 3.14055 -0.00023 -0.00051 -3.14129 -0.00113 3.14017 -3.14105 0.00026 0.00014 -3.14158 -3.14117 0.00029 0.00066 -3.14139 -3.14080 0.00034 -0.00046 3.14034 3.14157 -0.00081 0.00406 -3.13673 -3.13854 0.00902 -0.00102 -3.13664 -3.13934 0.00958 0.00649 -3.12778 -0.00440 3.14025 3.13097 -0.00757 0.00440 -3.13756 -3.14030 0.00093 0.00068 3.13900 -3.14055 -0.00223 -0.00635 3.12765 3.13845 -0.01073 0.00045 0.00677 0.02811 0.00216 0.00552 0.01081 0.00433 0.01074 0.00726 0.00181 0.00267 0.00472 0.00110 0.00331 -0.00007 0.00272 0.00020 -0.00217 0.00573 0.00682 0.00182 0.00208 0.00413 0.00232 0.01138 0.00343 0.00030 0.00319 0.00002 0.00270 0.00005 0.00302 0.00031 0.00738 -0.00006 0.00774 0.00705 0.00478 -0.00135 0.00195 0.00024 0.00238 0.00196 0.00388 0.00019 0.00176 -0.00001 0.00427 -0.00001 0.00118 0.00026 0.00398 0.00422 0.00195 0.00275 0.00054 0.00350 -0.00019 0.00372 -0.00023 0.00215 -0.00024 0.00264 0.00420 -0.00120 0.00071 0.00159 -0.00053 -0.00126 0.00199 -0.00008 -0.00061 -0.00090 -0.00166 0.00206 0.00045 -0.00427 -0.00251 0.00685 -0.00564 -0.00009 0.00200 -0.00191 0.00144 -0.00154 0.00009 0.00078 -0.00028 -0.00051 -0.00203 0.00093 0.00110 -0.00010 0.00077 -0.00067 -0.00291 0.00051 0.00241 0.00091 0.00530 -0.00621 -0.00324 0.00381 -0.00057 -0.00023 -0.00008 0.00031 0.00094 -0.00032 -0.00061 0.00076 -0.00047 -0.00029 0.00020 -0.00025 0.00005 -0.00109 0.00394 -0.00287 -0.00363 0.00312 0.00403 -0.00705 0.00094 -0.00627 0.00534 0.00228 0.00384 -0.00612 0.00285 -0.00151 -0.00134 0.00023 0.00036 -0.00059 -0.00004 -0.00062 0.00066 -0.00019 0.00007 0.00011 -0.00051 0.00041 0.00010 -0.00003 -0.00014 0.00017 0.00029 0.00009 -0.00038 -0.00023 0.00175 -0.00152 0.00192 0.00464 -0.00518 0.00054 -0.00075 0.00038 0.00036 0.00014 -0.00036 0.00022 -0.00009 0.00008 0.00001 -0.00002 0.00039 -0.00036 0.00018 -0.00098 0.00080 0.00064 -0.00246 -0.00049 0.00106 -0.00150 0.00123 0.00252 -0.00045 -0.00169 0.00037 -0.00215 -0.00292 -0.00132 -0.00016 -0.00220 0.00043 -0.00145 -0.00154 0.00006 -0.00004 0.00015 0.00005 -0.00076 -0.00085 -0.00054 -0.00059 -0.00007 -0.00012 0.00118 0.00095 0.00002 -0.00020 -0.00039 -0.00061 0.00066 0.00043 -0.00130 -0.00103 0.00111 0.00138 -0.00014 0.00013 -0.00088 -0.00061 -0.00008 -0.00078 0.00166 -0.00108 0.00035 0.00094 -0.00213 -0.00057 0.00114 0.00085 -0.00032 -0.00061 -0.00030 -0.00023 -0.00010 -0.00003 0.00042 0.00091 0.00018 0.00067 -0.00007 0.00004 -0.00014 -0.00004 0.00014 0.00014 0.00004 0.00003 0.00012 -0.00006 0.00013 -0.00006 -0.00002 0.00020 0.00015 0.00037 -0.00012 -0.00038 -0.00027 -0.00052 0.00063 0.00030 0.00045 0.00012 -0.00027 -0.00035 0.00002 -0.00007 0.00019 -0.00066 -0.00007 -0.00092 0.00029 0.00014 0.00037 0.00022 -0.00047 0.00010 -0.00056 0.00001 0.00001 -0.00009 0.00016 0.00006 -0.00017 -0.00005 -0.00007 0.00004 -0.00000 0.00011 -0.00012 -0.00000 0.00039 0.00000 0.00027 -0.00011 -0.00056 -0.00003 -0.00043 -0.00001 0.00033 0.00075 -0.00024 -0.00001 -0.00007 0.00016 0.00031 0.00013 -0.00002 0.00008 -0.00027 -0.00017 0.00007 0.00004 -0.00003 -0.00006 -0.00005 -0.00000 -0.00002 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00009 -0.00012 0.00019 -0.00004 -0.00008 -0.00031 -0.00020 -0.00031 0.00006 -0.00005 0.00004 -0.00007 0.00029 0.00018 0.00001 -0.00005 0.00013 0.00006 -0.00003 -0.00000 0.00003 0.00006 -0.00000 0.00011 -0.00003 0.00008 -0.00002 0.02159 0.14145 0.14330 0.00171 0.01461 0.00114 0.01024 0.00329 0.00212 0.00295 0.00284 0.00089 0.00315 -0.00002 0.00229 -0.00008 -0.00087 0.00419 0.00661 0.00138 0.00324 -0.00158 0.00153 0.00838 0.00311 0.00023 0.00088 0.00004 0.00241 -0.00005 0.00175 0.00018 0.00643 -0.00502 0.00444 0.00550 0.00277 0.00041 0.00230 0.00007 0.00127 0.00136 0.00324 0.00005 0.00086 -0.00010 0.00330 -0.00008 0.00007 0.00015 0.00379 0.00218 0.00135 0.00162 0.00098 0.00250 -0.00025 0.00256 -0.00034 0.00152 -0.00030 0.00158 0.00404 -0.02041 0.02973 0.00203 0.00509 -0.03042 0.02044 0.00235 -0.00433 -0.00991 0.00567 -0.00343 0.00778 -0.00858 -0.00401 0.01291 0.00954 -0.00497 0.00832 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-0.00501 -0.01921 0.00173 -0.02306 0.00459 -0.00629 0.02136 -0.01049 0.01716 -0.02024 0.00741 0.01148 0.00514 0.04461 0.03827 0.03602 0.02953 0.02303 0.01654 0.02461 0.01812 0.03500 0.02851 -0.01569 -0.00807 0.01457 0.02219 -0.00174 0.00588 -0.00340 0.00422 0.00355 0.00438 0.02176 -0.01130 0.00710 0.00737 -0.04276 0.02929 0.05086 0.04107 -0.01941 -0.02920 -0.01231 -0.00957 -0.00340 -0.00067 0.01710 0.01881 0.00805 0.00976 -0.00270 0.00109 -0.00548 -0.00169 0.00409 0.00481 0.00031 0.00103 0.00492 0.00052 0.00420 -0.00020 -0.00053 0.00221 0.00334 0.00609 -0.00696 -0.00788 -0.01034 -0.01125 0.00477 0.00604 0.00223 0.00351 -0.00419 -0.00307 -0.00602 -0.00490 0.01318 -0.01321 0.01476 -0.01163 0.00944 0.00586 0.00828 0.00470 -0.01400 -0.01072 -0.01290 -0.00962 0.00050 -0.00177 0.00402 0.00176 -0.00435 -0.00081 -0.00206 0.00148 -0.00062 0.00397 -0.00414 0.00044 0.00922 0.00707 0.00478 0.00263 0.01188 0.01490 -0.01165 -0.01011 0.01370 0.01524 -0.00618 -0.00087 0.00038 0.00570 0.00762 0.00124 -0.00128 0.00119 -0.00695 -0.00448 0.00143 0.00055 -0.00105 -0.00193 -0.00122 -0.00023 -0.00032 0.00068 0.00122 0.00103 0.00039 0.00020 0.00029 0.00062 -0.00073 -0.00039 -0.00033 -0.00012 -0.00066 -0.00046 0.00039 0.00012 0.00019 -0.00009 -0.00043 -0.00024 -0.00016 0.00002 -0.00192 -0.00211 0.00576 0.00009 -0.00166 -0.00733 -0.00594 -0.00804 0.00153 -0.00056 0.00055 -0.00194 0.00647 0.00397 0.00070 -0.00106 0.00324 0.00148 -0.00081 -0.00025 0.00094 0.00150 -0.00030 0.00183 -0.00086 0.00128 3.82515 3.62245 3.66234 4.02449 4.05206 3.48097 2.37303 2.44145 2.83613 2.64581 2.65187 2.65501 2.04881 2.63825 2.05056 2.63064 2.05036 2.62363 2.66292 2.57860 1.91247 2.73651 2.52998 2.66757 2.70561 2.61821 2.05296 2.65380 2.04998 2.62063 2.05311 2.67289 2.05240 2.51044 2.60844 2.56739 2.46648 2.60376 2.04417 2.65550 2.05078 2.68445 2.70528 2.59751 2.05146 2.68964 2.05137 2.59544 2.05099 2.68861 2.05063 2.57225 2.54905 2.54613 2.62835 2.04561 2.63569 2.04906 2.63489 2.05116 2.62846 2.04918 2.04682 1.83167 1.56197 1.60217 1.52771 1.59047 1.57846 1.53424 1.55699 1.60782 1.55745 1.67423 1.47287 1.57929 2.12323 2.08654 2.07325 2.33268 2.13323 2.12107 2.02796 2.12893 2.07075 2.08347 2.12443 2.07944 2.07927 2.03461 2.12514 2.12343 2.31512 2.12975 1.83832 1.89813 2.19418 2.19053 2.19306 1.91286 2.17718 2.10286 2.08893 2.09139 2.11513 2.08994 2.07795 2.08070 2.09705 2.10538 2.10744 2.09264 2.08309 2.11894 2.10879 2.05545 2.05274 2.16687 2.06279 2.21775 2.22243 2.16396 1.88578 2.12035 2.27304 1.88964 2.10960 2.05004 2.12340 2.13064 2.01704 2.13548 2.06634 2.10461 2.11223 2.17426 2.02652 2.08240 2.08922 2.07686 2.11710 2.11029 2.09312 2.07978 2.10894 2.08050 2.09374 2.08522 2.12514 2.07282 2.09030 2.13149 2.06140 2.08796 2.09349 2.12416 2.06547 2.13828 2.03342 2.11148 2.07648 2.08662 2.12008 2.07052 2.10656 2.10610 2.07627 2.12021 2.08670 2.13931 2.03520 2.10866 1.87944 3.14043 3.16414 3.11818 3.19847 3.02919 3.05129 0.26758 -2.76161 -1.29024 1.94166 0.72683 0.45507 -2.79747 2.01241 -1.21952 3.06129 -0.25864 -0.13718 2.82607 -1.69407 1.26918 1.47164 -1.84830 -0.71767 2.44535 2.16049 -0.95967 2.47705 -0.68241 -0.60786 2.51587 0.95265 -2.20681 -2.21539 0.90834 -0.57364 2.57985 2.56837 -0.56133 -2.13618 1.01731 1.03295 -2.09675 -0.60224 2.58643 -0.03062 3.11570 1.53335 -1.63296 2.98668 -0.13505 -0.00897 3.08463 3.11319 -0.07640 3.08755 -0.04504 -0.00845 -3.14104 -3.07006 0.05030 0.02629 -3.13654 -0.01036 -3.14126 3.12216 -0.00873 0.01101 -3.12994 -3.14128 0.00096 -3.13542 0.00700 0.00553 -3.13523 -3.13613 -0.02196 0.00474 3.11890 -0.02660 3.13207 3.11563 -0.00889 -3.12677 0.00126 0.04218 -3.11297 0.26735 -2.87590 -2.85870 0.28124 2.97933 -0.00693 -0.17567 3.12125 3.13713 0.01519 -0.00281 -3.12474 -3.13303 0.05186 0.00692 -3.09137 -0.00198 -3.13351 3.12008 -0.01145 0.00250 -3.13350 3.13398 -0.00203 0.00188 3.13882 3.13791 -0.00833 -0.00651 3.09443 3.13959 -0.04265 -0.47660 2.70852 0.17785 -2.98281 -3.11264 0.00988 3.12476 -0.01093 0.00180 -3.13389 -3.12703 -0.00345 0.00126 -3.13982 3.13655 -0.00453 3.13951 -0.00240 -0.00259 3.13868 -3.14093 0.00001 0.00098 -3.14126 -3.14141 0.00081 -0.00012 -3.14109 -0.00085 3.14080 3.14141 -0.00013 -0.00018 3.14148 3.14135 -0.00017 0.00105 -3.14127 -3.14061 0.00025 -0.00089 3.14010 3.14141 -0.00079 0.00214 -3.13883 -3.13277 0.00912 -0.00267 3.13921 3.13790 0.00155 0.00802 -3.12834 -0.00384 3.13831 3.13744 -0.00360 0.00510 -3.13861 -3.13706 0.00241 -0.00013 3.13875 -3.13961 -0.00073 -0.00666 3.12949 3.13759 -0.00945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.028107 0.002626 0.152851 0.039722 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.456114e-03 (5D, 7F) 21 22 23 24 25 26 27 28 39 40 41 42 43 44 51 52 53 54 55 57 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 35 36 37 46 47 48 49 50 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 18 56 6-31+g(d) 10 19 29 38 45 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 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 7 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 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 7 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 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 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 1 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 524 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 57 57 57 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 C27H20MnN5O4(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 0 0 0 0 0 0 0 0 0 0 0 513.2580489999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,32,37,29,38;48,47,49,46,50,45;1;56/E:(18,19);;(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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57MnO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;s1;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1502175 0.0763386 0.0638909 C27H20MnN5O4(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 0 0 0 0 0 0 0 0 0 0 0 513.2580489999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,32,37,29,38;48,47,49,46,50,45;1;56/E:(18,19);;(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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57MnO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;s1;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1484104 0.0837567 0.0693221 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 57 MxSgA2= 57. 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= 24753 NPrTT= 137749 LenC2= 18995 LenP2D= 58371. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 669 RedAO= T EigKep= 3.71D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 676 676 676 676 MxSgAt= 57 MxSgA2= 57. 1 open 1 1 1 -1719.59178385393 -1719.59694782634 -0.005163972411 -1719.60990242644 -0.012954600104 -1719.35823501626 0.251667410177 -1719.60787891908 -0.249643902812 -1719.55515365315 0.052725265927 -1719.63510891566 -0.079955262506 -1719.63666913233 -0.001560216674 -1719.63699515120 -0.000326018868 -1719.63523871403 0.001756437165 -1719.63361610682 0.001622607218 -1719.63205873470 0.001557372117 -1719.63170091937 0.000357815326 -1719.63198140986 -0.000280490491 -1719.63199827580 -0.000016865934 -1719.63199273908 0.000005536720 -1719.61721698486 0.014775754214 -1719.63393749562 -0.016720510761 -1719.63526020439 -0.001322708770 -1719.63657271448 -0.001312510086 -1719.63575787755 0.000814836926 -1719.63432876180 0.001429115757 -1719.63400296304 0.000325798756 -1719.63356018211 0.000442780929 -1719.63316215585 0.000398026265 -1719.63309219607 0.000069959777 -1719.63309699060 -0.000004794528 -1719.63336359960 -0.000266609007 -1719.63290523311 0.000458366499 -1719.63296119669 -0.000055963586 -1719.63340823151 -0.000447034817 -1719.63404481925 -0.000636587738 -1719.63405821292 -0.000013393670 -1719.63410942832 -0.000051215401 -1719.63385167632 0.000257751993 -1719.63161686667 0.002234809650 -1719.63174882976 -0.000131963089 -1719.63304911195 -0.001300282188 -1719.63365863610 -0.000609524152 -1719.63389787118 -0.000239235076 -1719.63428625167 -0.000388380490 -1719.63438597594 -0.000099724265 -1719.63434179057 0.000044185362 -1719.63425101000 0.000090780573 -1719.63424616338 0.000004846616 -1719.63424706570 -0.000000902311 -1719.63346349555 0.000783570141 -1719.62634288226 0.007120613295 -1719.63508733026 -0.008744448004 -1719.63535027523 -0.000262944965 -1719.63559933488 -0.000249059656 -1719.63557995766 0.000019377227 -1719.63571025214 -0.000130294480 -1719.63607519448 -0.000364942338 -1719.63699660631 -0.000921411839 -1719.63441401568 0.002582590638 -1719.63367181999 0.000742195689 -1719.63422460850 -0.000552788512 -1719.63448655920 -0.000261950701 -1719.63471679093 -0.000230231727 -1719.63444805578 0.000268735151 -1719.63438674820 0.000061307580 -1719.63438112993 0.000005618264 -1719.63448151929 -0.000100389353 -1719.63448152 65 3.5630 1.660039029995e+03 -1.242029256302e+04 4.831133860433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1551907 IEndB= 1551907 NGot= 13421772800 MDV= 13420729928 LenX= 13420729928 LenY= 13420225118 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. 3.5630 2.4042 alpha 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O V V V V V -0.272524 -0.265580 -0.255999 -0.247640 -0.244311 -0.234379 -0.209145 -0.086840 -0.082592 -0.069478 -0.058370 -0.046929 2.222349 3.041943 3.902532 1.257850 1.481601 1.377722 1.709525 2.723046 4.521540 3.943054 3.562361 1.592350 beta 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O V V V V V V V -0.247748 -0.244681 -0.237119 -0.228224 -0.209522 -0.087729 -0.077729 -0.073414 -0.057615 -0.046525 -0.041203 -0.037908 1.251878 1.458292 2.198334 3.916079 1.961810 2.043009 3.369840 4.875835 2.665371 5.543870 1.530275 2.897802 1.659900771260D+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 47 48 49 50 51 52 53 54 55 56 57 Mn O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H O H 55 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00001 0.00164 -0.00283 -0.00186 -0.00063 0.00014 0.00007 0.00003 -0.00005 -0.00232 -0.00528 0.00186 -0.00001 0.00055 -0.00036 -0.00084 0.00312 0.00956 -0.02664 0.00208 0.00000 -0.00002 0.00001 -0.00025 0.00000 -0.00007 -0.00002 -0.00003 -0.02312 0.00001 -0.00010 0.00020 -0.00011 0.00006 -0.00005 0.00010 -0.00175 -0.00895 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.02264 0.00169 -0.00116 0.00122 -0.00138 0.00086 -0.00025 0.00001 -0.00014 0.00001 -0.00031 0.01808 0.00330 0.00505 -0.49599 -1.58838 0.56308 -0.35687 0.07694 0.04107 0.01818 -0.02915 -0.37471 -2.96628 1.04690 -0.00599 0.30977 -0.20434 -0.47112 1.75527 -2.89767 -4.30331 1.16854 0.00635 -0.03459 0.01993 -0.54942 0.00227 -0.14633 -0.05272 -0.07489 -3.73455 0.00538 -0.05605 0.11269 -0.05996 0.03300 -0.02660 0.05353 -0.98247 -1.44641 -0.02763 -0.10554 0.00175 -0.01412 -0.01954 -0.01725 -3.65790 0.94972 -0.65432 0.68543 -0.77522 0.48532 -0.55351 0.02011 -0.31889 0.02856 -0.68171 -5.47893 7.37905 0.00180 -0.17698 -0.56677 0.20092 -0.12734 0.02745 0.01466 0.00649 -0.01040 -0.13371 -1.05844 0.37356 -0.00214 0.11053 -0.07291 -0.16811 0.62632 -1.03396 -1.53553 0.41696 0.00227 -0.01234 0.00711 -0.19605 0.00081 -0.05221 -0.01881 -0.02672 -1.33258 0.00192 -0.02000 0.04021 -0.02140 0.01178 -0.00949 0.01910 -0.35057 -0.51611 -0.00986 -0.03766 0.00063 -0.00504 -0.00697 -0.00615 -1.30523 0.33888 -0.23348 0.24458 -0.27662 0.17317 -0.19751 0.00718 -0.11379 0.01019 -0.24325 -1.95502 2.63303 0.00168 -0.16544 -0.52983 0.18782 -0.11904 0.02566 0.01370 0.00606 -0.00972 -0.12499 -0.98944 0.34921 -0.00200 0.10333 -0.06816 -0.15715 0.58549 -0.96656 -1.43543 0.38978 0.00212 -0.01154 0.00665 -0.18327 0.00076 -0.04881 -0.01759 -0.02498 -1.24571 0.00180 -0.01870 0.03759 -0.02000 0.01101 -0.00887 0.01785 -0.32772 -0.48247 -0.00922 -0.03521 0.00058 -0.00471 -0.00652 -0.00575 -1.22015 0.31679 -0.21826 0.22864 -0.25859 0.16189 -0.18463 0.00671 -0.10637 0.00953 -0.22740 -1.82757 2.46139 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 57 -0.239509 -0.010591 -0.005200 -0.017499 0.002230 0.000656 0.001137 0.002254 0.005569 -0.001245 0.012091 0.001496 0.002342 -0.001840 -0.000637 -0.004021 -0.001501 0.025044 0.009596 0.013015 -0.000346 0.000720 0.001813 0.003827 0.002084 0.000252 -0.000784 -0.003355 0.009043 0.008144 0.003444 0.003478 0.001883 0.001225 0.001642 0.002882 0.002883 0.010925 0.001729 0.001778 0.001275 0.000994 0.001129 0.002564 -0.014369 -0.004846 -0.004294 0.000720 -0.003917 -0.006040 -0.005092 -0.001764 -0.001571 -0.001639 -0.004481 0.301867 -0.024936 -1.338451 0.000169 0.013466 0.027776 0.003072 0.001525 -0.000402 -0.000747 -0.003308 -0.005361 -0.012670 -0.001483 0.001191 -0.000858 0.002870 0.003061 0.013940 -0.058630 -0.006476 -0.002790 0.002053 0.000210 -0.000741 -0.002038 -0.000349 0.000682 0.001953 0.006331 -0.009318 -0.007821 -0.001993 -0.000973 -0.001058 -0.000359 -0.000853 -0.001763 -0.001540 -0.010424 -0.004136 -0.001285 -0.000693 -0.000489 -0.000574 -0.001399 -0.008775 -0.000485 -0.000790 -0.001271 -0.002775 -0.008862 0.006193 -0.000018 -0.001154 -0.001967 -0.007509 -0.116484 -0.015107 1.577960 0.010422 -0.008265 -0.010277 -0.005302 -0.002181 -0.000735 -0.001508 -0.002261 0.006606 0.000579 -0.000013 -0.003534 0.002698 -0.002233 0.000960 -0.012439 0.033586 -0.003120 -0.010224 -0.001706 -0.000930 -0.001072 -0.001789 -0.001735 -0.000934 -0.001168 -0.002976 0.000275 -0.000323 -0.001451 -0.002505 -0.000825 -0.000866 -0.000789 -0.001119 -0.001343 -0.000501 0.002407 -0.000493 -0.000582 -0.000505 -0.000556 -0.001165 0.023144 0.005331 0.005084 0.000552 0.006692 0.014902 -0.001101 0.001782 0.002725 0.003606 0.011991 -0.185383 0.040043 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 57 0.238038 0.005916 -0.007477 0.047291 -0.008825 -0.003672 -0.002049 -0.001919 -0.002225 0.002747 0.001783 0.011207 0.003960 0.002256 0.001745 0.003537 0.015313 0.030359 -0.005269 -0.012285 -0.002284 -0.001422 -0.000938 0.000945 0.002203 0.001677 0.001015 0.000233 0.008540 -0.003087 -0.002187 -0.000712 -0.000111 0.000027 0.000229 0.000370 0.001798 0.012951 -0.006135 -0.001222 -0.000301 -0.000010 0.000295 0.001200 0.008474 -0.002224 0.003371 -0.006038 0.002213 -0.005218 0.009629 0.000863 -0.000283 0.000050 0.003653 0.034051 0.004302 1.617443 -0.007646 -0.003962 0.041642 0.000405 0.000145 -0.000406 0.000777 0.000719 0.002942 0.002162 -0.004913 0.000001 0.000987 -0.000739 0.002234 -0.000281 0.139991 -0.011910 -0.000379 -0.000119 0.000038 0.000195 0.000686 0.000081 0.000057 0.000056 -0.000411 -0.005550 -0.008589 -0.002197 -0.000885 -0.000557 -0.000071 0.000357 0.000954 -0.000047 -0.001899 -0.009710 -0.002015 -0.000554 -0.000056 0.000365 0.001548 0.001864 -0.006829 -0.000346 -0.002160 0.002902 0.003542 -0.006890 -0.001066 -0.000035 0.001501 0.011471 -0.179793 0.006416 0.019010 0.003829 0.009185 0.026236 0.001040 -0.000466 -0.000228 -0.000315 -0.000311 -0.002501 0.000655 0.002912 0.000486 -0.000497 -0.000597 0.010118 0.005108 -0.219697 0.001207 0.000216 0.000245 -0.000054 -0.000102 -0.000043 0.000016 0.000054 0.000252 0.001803 0.000507 -0.000019 0.000871 -0.000078 0.000187 -0.000262 0.000059 -0.000242 -0.000229 -0.002304 0.005917 0.000656 0.000080 -0.000012 0.000065 0.000402 -0.011810 -0.012241 -0.004611 -0.000433 -0.001604 0.002219 -0.011877 -0.002754 -0.001469 -0.000090 0.006967 -0.004082 0.020132 -0.4976 0.828 0.2584 0.7043 0.5596 -0.4369 0.5064 0.0354 0.8616 -1.4756 -1.0537 2.5293 -194.69 -139.031 333.721 -69.47 -49.61 119.08 -64.942 -46.376 111.317 1 Mn 55 0.8673 -0.391 0.308 0.4206 0.9066 -0.0335 -0.2661 0.1586 0.9508 -0.016 0.0028 0.0132 1.156 -0.201 -0.955 0.412 -0.072 -0.341 0.386 -0.067 -0.319 2 O 17 0.2581 -0.2604 0.9304 0.9116 0.3846 -0.1453 -0.32 0.8856 0.3367 -0.0119 -0.0077 0.0197 -1.602 -1.036 2.638 -0.572 -0.37 0.941 -0.534 -0.346 0.88 3 C 13 0.8066 -0.2762 -0.5226 0.2465 -0.6465 0.722 0.5373 0.7112 0.4534 -0.0607 -0.0196 0.0802 4.391 1.415 -5.805 1.567 0.505 -2.072 1.465 0.472 -1.936 4 O 17 0.5946 0.5865 -0.5499 0.415 0.3618 0.8348 -0.6886 0.7246 0.0283 -0.0068 -0.0046 0.0115 -0.919 -0.624 1.543 -0.328 -0.223 0.551 -0.307 -0.208 0.515 5 C 13 0.6748 0.6302 0.384 -0.3269 -0.2113 0.9211 -0.6617 0.7471 -0.0634 -0.0027 -0.0021 0.0048 -0.361 -0.285 0.646 -0.129 -0.102 0.231 -0.12 -0.095 0.216 6 C 13 0.5507 0.7692 0.3242 -0.1346 -0.3015 0.9439 0.8238 -0.5635 -0.0624 -0.002 -6.0E-4 0.0026 -0.264 -0.081 0.345 -0.094 -0.029 0.123 -0.088 -0.027 0.115 7 C 13 0.4392 0.6672 -0.6016 0.1451 0.6082 0.7804 0.8866 -0.43 0.1703 -0.0017 -0.0016 0.0033 -0.232 -0.216 0.447 -0.083 -0.077 0.16 -0.077 -0.072 0.149 8 C 13 0.2226 0.9708 0.0893 -0.1091 -0.0662 0.9918 0.9688 -0.2305 0.0912 -0.0038 -0.0023 0.0062 -0.516 -0.311 0.827 -0.184 -0.111 0.295 -0.172 -0.104 0.276 9 C 13 -0.476 0.8442 0.2465 0.8359 0.5214 -0.1714 0.2732 -0.1245 0.9539 -0.0076 -1.0E-4 0.0078 -0.295 -0.005 0.3 -0.105 -0.002 0.107 -0.098 -0.002 0.1 10 N 14 -0.0681 0.997 -0.0378 -0.1824 0.0248 0.9829 0.9809 0.0738 0.1801 -0.0128 2.0E-4 0.0126 -1.72 0.026 1.694 -0.614 0.009 0.604 -0.574 0.009 0.565 11 C 13 -0.6305 0.679 -0.3762 -0.1179 0.3952 0.911 0.7672 0.6187 -0.1691 -0.0135 0.0019 0.0116 -1.812 0.253 1.559 -0.647 0.09 0.556 -0.604 0.084 0.52 12 C 13 0.1402 -0.2121 0.9671 -0.6408 0.7252 0.2519 0.7548 0.6551 0.0343 -0.0036 -0.0021 0.0058 -0.488 -0.287 0.776 -0.174 -0.102 0.277 -0.163 -0.096 0.259 13 C 13 0.7731 -0.6129 -0.1634 0.6021 0.7901 -0.1146 0.1993 -0.0098 0.9799 -0.0038 9.0E-4 0.0029 -0.515 0.125 0.39 -0.184 0.045 0.139 -0.172 0.042 0.13 14 C 13 0.3811 -0.021 0.9243 0.8385 -0.4132 -0.3551 0.3894 0.9104 -0.1399 -0.0025 -0.0012 0.0037 -0.339 -0.159 0.498 -0.121 -0.057 0.178 -0.113 -0.053 0.166 15 C 13 0.2008 -0.6854 0.6999 0.9514 -0.0338 -0.3061 0.2335 0.7274 0.6453 -0.0083 -0.0049 0.0132 -1.115 -0.653 1.768 -0.398 -0.233 0.631 -0.372 -0.218 0.59 16 C 13 0.4482 -0.38 0.8091 0.7325 -0.3628 -0.5761 0.5125 0.8508 0.1158 -0.015 -0.0089 0.0239 -2.012 -1.19 3.202 -0.718 -0.424 1.142 -0.671 -0.397 1.068 17 C 13 -0.36 0.6812 0.6374 0.8405 0.5333 -0.0952 0.4049 -0.5015 0.7646 -0.2803 0.0284 0.2518 20.279 -2.058 -18.221 7.236 -0.734 -6.502 6.764 -0.687 -6.078 18 O 17 0.5317 0.4194 0.7358 -0.0537 0.8837 -0.4649 0.8452 -0.2077 -0.4924 -0.011 -0.0068 0.0178 -0.426 -0.262 0.688 -0.152 -0.093 0.245 -0.142 -0.087 0.229 19 N 14 0.0074 -0.0168 0.9998 0.4792 0.8776 0.0112 0.8777 -0.479 -0.0146 -0.0102 -0.0095 0.0197 -1.373 -1.274 2.647 -0.49 -0.455 0.945 -0.458 -0.425 0.883 20 C 13 -0.6241 -0.4176 0.6604 0.5864 0.3082 0.7491 -0.5163 0.8548 0.0525 -0.0017 -0.0017 0.0034 -0.933 -0.906 1.839 -0.333 -0.323 0.656 -0.311 -0.302 0.614 21 H 1 0.6054 0.7341 0.3076 -0.2138 -0.2222 0.9513 0.7666 -0.6417 0.0224 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1.187 28 H 1 -0.3941 0.8978 -0.1964 0.2448 0.3086 0.9192 0.8859 0.3142 -0.3414 -0.0132 -0.001 0.0142 -0.508 -0.04 0.548 -0.181 -0.014 0.196 -0.17 -0.013 0.183 29 N 14 0.3233 0.8892 0.3238 0.4194 -0.4414 0.7933 0.8483 -0.1207 -0.5156 -0.009 -0.0049 0.0138 -1.201 -0.651 1.852 -0.429 -0.232 0.661 -0.401 -0.217 0.618 30 C 13 0.2727 0.9469 -0.1702 0.3763 0.0578 0.9247 0.8855 -0.3162 -0.3406 -0.0028 -0.0023 0.0051 -0.373 -0.307 0.68 -0.133 -0.11 0.243 -0.124 -0.103 0.227 31 C 13 0.1546 0.1111 0.9817 0.1288 0.9829 -0.1316 0.9796 -0.1468 -0.1376 -0.0027 -0.0011 0.0037 -0.356 -0.142 0.498 -0.127 -0.051 0.178 -0.119 -0.047 0.166 32 C 13 -0.0713 0.8277 -0.5566 0.1889 0.5591 0.8073 0.9794 -0.0476 -0.1963 -0.0012 -8.0E-4 0.002 -0.158 -0.111 0.268 -0.056 -0.04 0.096 -0.053 -0.037 0.09 33 C 13 0.025 0.3883 0.9212 -0.0356 0.9212 -0.3874 0.9991 0.0231 -0.0369 -0.001 -3.0E-4 0.0012 -0.131 -0.034 0.165 -0.047 -0.012 0.059 -0.044 -0.011 0.055 34 C 13 -0.0125 0.88 -0.4749 -0.1689 0.4662 0.8684 0.9855 0.0911 0.1428 -9.0E-4 -8.0E-4 0.0017 -0.119 -0.111 0.23 -0.043 -0.04 0.082 -0.04 -0.037 0.077 35 C 13 -0.1542 0.8862 0.4368 -0.1638 -0.4589 0.8733 0.9744 0.0631 0.2159 -0.0019 -0.0012 0.0031 -0.261 -0.157 0.418 -0.093 -0.056 0.149 -0.087 -0.052 0.14 36 C 13 -0.3219 0.9203 0.2222 0.0975 -0.2012 0.9747 0.9417 0.3354 -0.0249 -0.0022 -0.0013 0.0035 -0.299 -0.174 0.473 -0.107 -0.062 0.169 -0.1 -0.058 0.158 37 C 13 -0.4194 0.9043 0.0798 0.169 -0.0086 0.9856 0.8919 0.4269 -0.1492 -0.0166 -8.0E-4 0.0174 -0.642 -0.031 0.673 -0.229 -0.011 0.24 -0.214 -0.01 0.224 38 N 14 0.6431 0.7454 0.1756 0.4191 -0.5345 0.7339 -0.6409 0.3983 0.6562 -0.008 -0.0074 0.0155 -4.287 -3.974 8.261 -1.53 -1.418 2.948 -1.43 -1.326 2.756 39 H 1 0.4987 0.7667 0.4043 0.2534 -0.575 0.7779 0.8289 -0.2855 -0.481 -0.0017 -0.0016 0.0034 -0.925 -0.872 1.797 -0.33 -0.311 0.641 -0.308 -0.291 0.599 40 H 1 0.2478 0.868 0.4304 0.1669 -0.4758 0.8636 0.9543 -0.1422 -0.2628 -7.0E-4 -7.0E-4 0.0015 -0.394 -0.391 0.785 -0.141 -0.14 0.28 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0.7605 -0.6012 -0.2452 -0.0068 6.0E-4 0.0062 -0.914 0.083 0.831 -0.326 0.03 0.296 -0.305 0.028 0.277 48 C 13 0.7807 -0.5759 -0.2427 0.5827 0.8111 -0.0502 0.2257 -0.1022 0.9688 -0.0065 -0.0011 0.0075 -0.866 -0.146 1.011 -0.309 -0.052 0.361 -0.289 -0.049 0.337 49 C 13 0.6161 0.7755 -0.1379 0.7737 -0.6286 -0.0788 0.1478 0.0581 0.9873 -0.0134 -0.0022 0.0156 -1.798 -0.29 2.088 -0.642 -0.104 0.745 -0.6 -0.097 0.697 50 C 13 0.8856 -0.4594 0.0679 0.1971 0.5043 0.8407 0.4205 0.7312 -0.5372 -0.0106 -0.0098 0.0205 -5.664 -5.251 10.915 -2.021 -1.874 3.895 -1.889 -1.752 3.641 51 H 1 0.8265 -0.541 -0.1556 0.5149 0.6148 0.5974 -0.2275 -0.5739 0.7867 -0.0021 -0.002 0.0041 -1.136 -1.052 2.187 -0.405 -0.375 0.781 -0.379 -0.351 0.73 52 H 1 0.6576 0.7165 0.233 0.7533 -0.6204 -0.2183 0.0119 -0.319 0.9477 -0.0019 -0.0013 0.0032 -1.009 -0.708 1.717 -0.36 -0.253 0.613 -0.337 -0.236 0.573 53 H 1 0.8188 -0.5285 -0.2244 0.5135 0.8489 -0.1255 0.2568 -0.0125 0.9664 -0.0021 -0.0019 0.004 -1.111 -1.026 2.138 -0.397 -0.366 0.763 -0.371 -0.342 0.713 54 H 1 0.8977 -0.1028 -0.4284 -0.0294 0.9563 -0.291 0.4396 0.2739 0.8554 -0.0104 -0.0097 0.0201 -5.535 -5.198 10.733 -1.975 -1.855 3.83 -1.846 -1.734 3.58 55 H 1 0.3149 -0.0534 0.9476 -0.0496 0.9961 0.0726 0.9478 0.0699 -0.3111 -0.2449 -0.1185 0.3634 17.721 8.573 -26.294 6.323 3.059 -9.382 5.911 2.86 -8.771 56 O 17 2.08256907e-01 2.41701619e+00 6.00351996e+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 47 48 49 50 51 52 53 54 55 56 57 25 8 6 8 6 6 6 6 6 7 6 6 6 6 6 6 6 8 7 6 1 1 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 8 1 0.025851586 0.008251249 0.001437085 0.001144859 0.001083439 -0.000105076 -0.007196591 0.005198834 -0.000725724 0.000142995 -0.006586747 0.001089917 0.002972921 -0.000556611 0.000864635 0.000498043 0.001317100 0.000275684 -0.000202435 0.000979311 -0.000033425 -0.002738677 -0.000894068 -0.000604566 -0.001654100 -0.001075934 -0.000565724 -0.003746774 0.001053674 -0.000540539 -0.000987571 0.004564640 0.000296444 -0.000222052 0.001430962 -0.000161299 -0.000652556 0.001077966 0.000188689 -0.000353427 -0.001785522 0.000025367 -0.000440594 -0.001906300 -0.000084804 0.001591634 0.000473465 0.000134829 -0.000959990 -0.003489221 -0.000298710 -0.004231287 -0.001144525 0.000805413 -0.018691769 0.000998491 -0.000634788 -0.002096653 -0.005786336 -0.000734964 0.000302452 0.000359485 0.000122116 0.000005316 -0.000013431 -0.000001849 -0.000018109 0.000257468 0.000079191 -0.001104939 0.000118024 -0.000212044 -0.000025789 0.000280832 0.000012686 -0.000005164 -0.000026237 -0.000004351 0.000040116 0.000029571 -0.000036751 0.000116606 0.000032144 0.000001505 0.005217901 -0.002908707 -0.005341298 0.002583081 -0.000173934 -0.000815548 0.000537151 -0.001583075 -0.002303300 0.000815729 0.000446325 0.000655712 -0.000636309 -0.001121012 -0.001754436 0.001615023 0.000778453 0.001141940 0.002124566 0.000145581 0.000162097 -0.002582654 0.000305828 0.000510022 0.002350404 -0.000403613 -0.000697334 0.001050131 0.002458259 0.003937506 -0.000433162 0.000155969 0.000063915 0.000243968 0.000009089 0.000049489 0.000057754 0.000008191 0.000000318 -0.000048118 0.000038686 0.000057115 0.000013522 -0.000034071 -0.000038992 -0.000106418 0.000027431 0.000037577 -0.000512383 0.000354543 -0.000442642 0.001626888 0.001487746 0.000574209 0.000530854 0.001005300 -0.000328147 -0.000015210 0.000519212 -0.001429203 -0.000585218 -0.000473880 -0.000744375 -0.001492003 -0.001712022 -0.000033913 0.000200989 -0.000151509 0.000651332 -0.000048600 -0.000086519 0.000145388 0.000018534 -0.000056913 0.000166957 0.000061879 -0.000001143 0.000189811 -0.000172235 -0.000488016 0.001099518 0.000319775 -0.005729120 0.002711682 -0.000073889 0.002941197 0.001185652 0.025851586 0.003025033 (Enter /ichec/packages/gaussian/09e01/l716.exe) 2.0439 open 1 1 1 -1719.68673558710 -1719.70971923768 -0.022983650578 -1719.70684486716 0.002874370515 -1719.71084078766 -0.003995920498 -1719.71097570477 -0.000134917115 -1719.71105399608 -0.000078291303 -1719.71109185908 -0.000037863004 -1719.71113499252 -0.000043133441 -1719.71118758167 -0.000052589151 -1719.71121324420 -0.000025662528 -1719.71121988004 -0.000006635841 -1719.71122288545 -0.000003005411 -1719.71122626934 -0.000003383891 -1719.71122850120 -0.000002231860 -1719.71123170436 -0.000003203156 -1719.71123564229 -0.000003937928 -1719.71123834225 -0.000002699965 -1719.71123946559 -0.000001123333 -1719.71124005417 -0.000000588581 -1719.71124047048 -0.000000416312 -1719.71124083144 -0.000000360962 -1719.71124105550 -0.000000224062 -1719.71124110941 -0.000000053908 -1719.71124112070 -0.000000011285 -1719.71124112450 -0.000000003801 -1719.71124112540 -0.000000000907 -1719.71124112543 -0.000000000030 -1719.71124112548 -0.000000000042 -1719.71124112553 -0.000000000055 -1719.71124112551 0.000000000023 -1719.71124112557 -0.000000000066 -1719.71124112555 0.000000000029 -1719.71124112558 -0.000000000035 -1719.71124112557 0.000000000009 -1719.71124112554 0.000000000034 -1719.71124112554 -0.000000000004 -1719.71124112559 -0.000000000047 -1719.71124112558 0.000000000013 -1719.71124113 38 2.0144 1.660771304450e+03 -1.265383663054e+04 4.948900124587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1551907 IEndB= 1551907 NGot= 13421772800 MDV= 13420729928 LenX= 13420729928 LenY= 13420225118 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. 2.0144 (Enter /ichec/packages/gaussian/09e01/l716.exe) -19.14122 -19.13582 -19.12621 -19.12412 -14.40510 -14.39913 -14.38987 -14.37727 -14.35990 -10.31110 -10.28291 -10.25182 -10.24107 -10.23711 -10.23610 -10.23607 -10.23503 -10.22936 -10.22289 -10.21896 -10.21364 -10.20375 -10.20354 -10.20344 -10.20343 -10.20309 -10.20228 -10.20219 -10.20105 -10.20095 -10.19424 -10.19382 -10.19235 -10.18975 -10.18005 -10.17895 -3.24950 -2.20863 -2.15643 -2.15219 -1.05971 -1.04067 -1.04033 -1.00279 -0.96992 -0.96562 -0.94464 -0.90285 -0.87808 -0.86295 -0.84534 -0.84004 -0.81469 -0.79676 -0.78156 -0.77626 -0.76387 -0.75775 -0.73586 -0.72436 -0.68077 -0.65845 -0.65564 -0.64514 -0.64338 -0.63843 -0.62379 -0.61696 -0.60500 -0.59000 -0.57278 -0.55236 -0.54333 -0.53372 -0.53239 -0.51492 -0.51155 -0.50999 -0.49426 -0.48463 -0.47855 -0.47673 -0.47404 -0.47053 -0.46381 -0.45989 -0.45718 -0.45249 -0.45165 -0.44831 -0.44166 -0.43939 -0.43570 -0.43109 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3.38853 3.39587 3.41356 3.42626 3.43054 3.48987 3.49160 3.54436 3.55586 3.67103 3.73706 3.82233 3.87105 3.87616 3.92522 5.31033 5.31803 5.32676 5.34244 5.35501 5.36233 5.37841 34.67603 3-A. 9.11880874e-01 2.53306097e+00 5.70249072e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5293 6.1434 15.2594 16.4582 -88.2606 -237.4625 -202.9654 1.3917 -3.5318 -9.1709 87.9689 -61.2330 -26.7359 1.3917 -3.5318 -9.1709 -176.8019 190.5525 126.5000 49.0475 25.4219 -5.4600 -39.9035 -34.4648 80.7831 -27.9454 -9076.9561 -6306.6685 -2376.2565 -37.2822 147.2964 80.6411 -276.9293 98.8316 -94.5842 -3112.3006 -2799.1736 -1605.3956 205.6896 -78.0985 39.0065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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