Gaussian 09 GINC-N46 CRAIGMI 1Fe OH ES64L-G09RevE.01 12-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 141 141 C1[X(C14H27FFeN4O2)] C1[X(C14H27FFeN4O2)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh 331.0188031999998 2 5 AuxInfo=1/0/N:25,36,7,5,6,13,32,19,40,22,29,16,3,4,48,2,12,35,11;1;43;46/E:(1,2)(6,7)(8,9)(10,11)(17,18);;;/CRV:3.3,4.3,5.3,13.3,14.3,16-1;;;/rA:49FeNC3C3C3C3C3HHHN4N4CHHCHHCHHCHHCHHHCHHCHHN4CHHHCHHO3HHO3HFH/rB:s1;s2;s2;s3;s4;s5s6;s5;s6;s7;s1;s1;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s1s32;s35;s36;s36;s36;s29s35;s40;s40;s1;s43;s43;s1;s46;s4;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/405142/Gau-60033.inp" -scrdir="/localscratch/405142/" chk=1Fe_H2o-HS-R-F.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/7=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=2,8=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 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1Fe OH 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 56 14 12 12 12 12 12 1 1 1 14 14 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 16 1 1 16 1 19 1 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 18.9984033 1.0078250 0 2 0 0 0 0 0 1 1 1 2 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 29 29 29 32 32 32 35 35 36 36 36 40 40 43 43 46 46 2 11 12 35 43 46 3 4 5 16 6 48 7 8 7 9 10 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 30 31 40 33 34 35 36 40 37 38 39 41 42 44 45 47 49 1.9325 2.1154 2.0332 1.9893 1.82 1.82 1.3566 1.3583 1.3933 1.4961 1.3829 1.35 1.393 1.0838 1.4002 1.0831 1.0844 1.505 1.5028 1.4966 1.5138 1.5099 1.498 1.0929 1.0945 1.4914 1.0943 1.0939 1.0909 1.0935 1.4794 1.0914 1.0945 1.0878 1.0952 1.0897 1.0891 1.0953 1.54 1.0917 1.07 1.3377 1.47 1.4489 1.07 1.07 1.07 1.07 1.07 0.96 0.96 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 11 11 11 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 1 44 1 1 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 43 43 43 46 46 46 11 12 43 46 12 35 43 35 46 43 46 46 3 4 4 5 16 16 6 48 48 7 8 8 7 9 9 6 10 10 16 22 29 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 44 45 45 47 49 49 84.2097 90.5943 91.5821 95.7903 86.2661 88.5629 89.1603 84.074 93.7339 93.1703 91.4371 90.8397 116.719 121.907 121.3678 119.9876 117.2521 122.6472 120.6317 116.6098 122.7566 119.3099 119.1084 121.5794 118.9664 119.2897 121.7422 119.7167 119.9753 120.3079 107.3801 110.5207 105.3655 96.1412 134.7258 100.7374 105.3246 108.2938 114.2853 111.3882 107.2021 110.2796 108.206 106.7973 111.7836 108.7133 112.774 108.3573 112.5612 107.6077 111.001 107.6653 110.1317 107.6632 107.3131 107.7364 119.8391 108.2311 93.4284 118.2347 112.0954 149.5736 85.7167 90.4644 103.7894 109.2706 110.1259 106.7119 109.4022 109.2185 111.4209 109.8475 110.0285 108.201 109.9208 109.2232 110.4716 108.9504 110.439 78.6278 114.9942 81.7771 114.0156 150.69 114.5908 98.2797 103.0015 109.4712 112.3214 118.3913 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 123.9835 109.4712 109.4712 100.5099 103.0808 109.4712 98.2599 133.8144 120.0 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A109 A110 A111 A112 A113 A114 2 11 12 2 11 12 1 1 1 1 1 1 35 46 43 35 46 43 11 2 2 11 2 2 -1 -1 -1 -2 -2 -2 172.7726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 182.1765 184.8684 180.0 184.8185 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 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 11 11 12 12 43 43 46 46 3 3 3 4 4 4 2 2 2 12 12 12 35 35 35 43 43 43 16 16 22 22 29 29 2 2 2 11 11 11 35 35 35 46 46 46 13 13 19 19 25 25 11 11 11 12 12 12 43 43 43 46 46 46 2 2 11 11 35 35 46 46 2 2 12 12 35 35 43 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 48 48 3 3 8 8 4 4 9 9 1 1 1 22 22 22 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 2 2 2 2 35 35 35 35 35 35 11 11 11 11 11 11 11 11 11 11 11 11 46 46 46 46 46 46 12 12 12 12 12 12 12 12 12 12 12 12 43 43 43 43 43 43 35 35 35 35 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 46 46 46 46 46 46 46 46 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 4 3 4 3 4 3 4 32 36 40 32 36 40 16 22 29 16 22 29 16 22 29 16 22 29 47 49 47 49 47 49 13 19 25 13 19 25 13 19 25 13 19 25 44 45 44 45 44 45 32 36 40 32 36 40 32 36 40 32 36 40 44 45 44 45 44 45 44 45 47 49 47 49 47 49 47 49 5 16 5 16 6 48 6 48 7 8 7 8 11 17 18 11 17 18 7 9 7 9 6 10 6 10 5 10 5 10 3 17 18 3 17 18 3 17 18 19 23 24 19 23 24 19 23 24 30 31 40 30 31 40 30 31 40 14 15 32 14 15 32 14 15 32 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 11 23 24 11 23 24 11 23 24 35 41 42 35 41 42 35 41 42 1 36 40 1 36 40 1 36 40 37 38 39 37 38 39 37 38 39 29 41 42 29 41 42 29 41 42 -3.5065 177.3935 -89.6928 91.2072 85.4887 -93.6113 176.4935 -2.6065 -97.8468 144.5896 22.0186 80.0214 -37.5421 -160.1132 10.0159 -93.6847 158.3067 100.9937 -2.7068 -110.7155 -174.8525 81.447 -26.5617 -81.6597 174.6397 66.6311 42.4951 -77.5049 -61.2055 178.7945 -169.2141 70.7859 -163.7022 77.0326 -46.3112 112.1397 -7.1254 -130.4692 23.1994 -96.0657 140.5905 -67.8603 172.8746 49.5308 -38.4666 107.0983 -156.5945 -11.0295 79.9915 -134.4435 -97.0528 147.032 25.2464 -10.6585 -126.5736 111.6408 173.868 57.9529 -63.8327 82.9472 -32.968 -154.7536 125.5649 -87.3516 -150.2515 -3.168 -61.7375 85.346 29.7485 176.832 32.4792 -87.5208 -58.4987 -178.4987 -142.6524 97.3476 124.1548 4.1548 179.3671 -4.3973 -1.5277 174.7078 179.6664 -0.8211 0.6079 -179.8795 1.1722 -179.3728 -174.853 4.6021 13.2478 -105.2164 137.2145 -170.6246 70.9111 -46.6579 0.6467 -179.8116 -178.8351 0.7067 0.068 179.9723 -179.3732 0.5312 -0.9637 179.1323 179.5063 -0.3977 -14.491 103.9394 -138.9376 99.282 -142.2876 -25.1645 -148.9832 -30.5527 86.5703 12.274 -122.8384 115.4275 -98.8915 125.9962 4.2621 123.3095 -11.8028 -133.5369 -102.4257 138.3151 19.4486 32.6628 -86.5964 154.537 142.6052 23.3461 -95.5205 -157.1742 85.9487 -32.405 -39.9895 -156.8666 84.7797 80.7358 -36.1412 -154.495 -87.2365 156.4201 17.3012 157.3959 41.0525 -98.0665 38.4929 -77.8504 143.0306 70.5074 -171.0638 -52.2753 -173.1835 -54.7548 64.0337 -51.7582 66.6706 -174.5409 157.4333 -125.9018 26.6696 -80.3795 -3.7146 148.8568 40.0134 116.6783 -90.7503 -20.1976 138.8612 -111.1508 92.0156 -108.9256 1.0625 -155.1601 3.8987 113.8868 0.8792 -117.262 122.738 122.4892 4.348 -115.652 -117.5261 124.3326 4.3327 -6.0808 103.1745 -123.1683 -135.0954 -25.8401 107.8172 106.6237 -144.1211 -10.4638 73.5741 -166.4259 -46.4259 -46.2591 73.7409 -166.2591 -176.7265 -56.7265 63.2735 -21.768 100.5018 -146.4716 102.0444 -135.6857 -22.6592 -128.7938 -6.524 106.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 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= 16471 NPrTT= 77110 LenC2= 15397 LenP2D= 46711. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 486 RedAO= T EigKep= 1.18D-04 NBF= 486 NBsUse= 486 1.00D-06 EigRej= -1.00D+00 NBFU= 486 Using GEDIIS/GDIIS optimizer. local minimum Step number 97 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00054 0.00138 0.00218 0.00378 0.00416 0.00465 0.00587 0.00639 0.00845 0.00936 0.01329 0.01458 0.01644 0.01780 0.01866 0.01967 0.02013 0.02136 0.02150 0.02175 0.02204 0.02230 0.02272 0.02766 0.02870 0.03243 0.03320 0.03457 0.03540 0.03964 0.04084 0.04344 0.04405 0.04669 0.04903 0.05011 0.05084 0.05169 0.05238 0.05335 0.05380 0.05516 0.05673 0.05704 0.05827 0.05892 0.05968 0.06139 0.06227 0.06438 0.06619 0.07281 0.07449 0.08268 0.08313 0.08456 0.08573 0.08659 0.08833 0.08873 0.09162 0.09256 0.09481 0.09728 0.09846 0.10039 0.10624 0.10888 0.11206 0.11689 0.12094 0.13155 0.13961 0.14373 0.15453 0.15894 0.15952 0.16004 0.16017 0.16040 0.16058 0.16123 0.16266 0.16414 0.16658 0.16924 0.17356 0.19314 0.20099 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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 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 D184 D185 D186 D187 D188 D189 D190 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0.00013 0.00012 0.00013 0.00012 0.00018 0.00020 0.00020 0.00020 0.00022 0.00022 0.00019 0.00021 0.00021 -0.00008 -0.00007 -0.00009 -0.00013 -0.00012 -0.00014 -0.00011 -0.00009 -0.00011 -0.00015 -0.00000 -0.00002 -0.00015 -0.00001 -0.00003 -0.00015 -0.00001 -0.00003 -0.00010 -0.00010 -0.00010 -0.00015 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 0.00006 0.00004 0.00007 -0.00001 -0.00004 -0.00001 -0.00007 -0.00009 -0.00006 4.36898 4.21439 4.21868 4.30170 4.29870 4.22943 2.56495 2.49772 2.63203 2.85148 2.62181 2.57033 2.64346 2.04854 2.63435 2.04610 2.04981 2.79857 2.82187 2.81363 2.80900 2.81186 2.80012 2.07977 2.06820 2.88125 2.07161 2.07148 2.06557 2.07775 2.90064 2.05713 2.07214 2.06241 2.07805 2.06429 2.06536 2.07612 2.91397 2.07301 2.05933 2.83142 2.80209 2.82471 2.06462 2.07669 2.06393 2.06591 2.06716 1.83549 1.83629 1.83714 1.83746 1.32670 1.57346 1.55571 1.79513 1.42053 1.32053 1.68260 1.40001 1.70273 1.73571 1.83874 1.47726 1.97316 2.24340 2.04703 2.12380 2.01814 2.13935 2.20363 2.00772 2.07182 2.07858 2.09080 2.11380 2.02479 2.10975 2.14864 2.08843 2.10209 2.09267 1.89959 1.91695 1.79513 1.96114 1.92633 1.95689 1.80161 1.88157 1.98964 2.01099 1.88149 1.90034 1.93233 1.84980 1.98208 1.88134 1.90011 1.91528 1.96115 1.87460 1.92515 1.87695 1.94342 1.87869 1.85434 1.93201 1.99701 1.87514 1.90089 1.90014 1.97046 1.88519 1.91709 1.94047 1.88938 1.85803 1.91583 1.93748 1.91010 1.89529 1.90831 1.89650 1.85412 1.93930 1.95574 1.88548 1.91415 1.91291 1.89226 1.92238 1.96391 1.85927 1.91595 1.90711 1.89898 1.83661 1.90921 1.91719 1.95127 1.94655 1.90492 1.94074 1.91458 1.89954 1.90056 1.90301 1.96203 1.88186 1.93509 1.90847 1.90936 1.86414 1.93852 1.86643 1.82729 1.84014 1.84957 1.83115 2.64723 3.12183 3.12917 3.24026 3.12198 3.17813 -0.09138 2.83034 -1.50661 1.41511 1.59844 -1.76303 3.06982 -0.29164 -1.60219 2.51448 0.41497 1.16412 -1.00239 -3.10191 0.42584 -1.72786 2.46912 2.03714 -0.11656 -2.20277 -2.81442 1.31507 -0.77114 -1.10134 3.02815 0.94194 0.95757 -0.97561 -1.18779 -3.12098 3.00549 1.07231 -3.08346 1.06415 -1.04770 1.87628 -0.25929 -2.37115 0.53558 -1.60000 2.57134 -1.28596 2.86165 0.74980 0.55018 2.52387 -1.58001 0.39368 2.59690 -1.71259 -1.60949 2.61993 0.52666 -0.15164 -2.20541 1.98451 3.02863 0.97487 -1.11840 1.51036 -0.54341 -2.63667 -2.65279 -0.66880 -1.32942 0.65456 0.00522 1.98921 1.83279 -2.46642 0.53065 -1.40497 -1.07319 -3.00881 -2.50215 1.84542 2.06449 0.12887 2.93445 -0.27155 -0.01398 3.06321 -2.91077 0.23570 0.00304 -3.13368 0.01428 -3.13150 -3.05840 0.07901 0.67345 -1.38726 2.85318 -2.53318 1.68930 -0.35345 0.00720 -3.13872 -3.13943 -0.00216 -0.00339 3.13923 -3.14073 0.00189 -0.00664 3.13394 3.13939 -0.00323 -0.71212 1.34720 -2.88178 1.41494 -2.80892 -0.75471 -2.66992 -0.61060 1.44361 0.47443 -1.67849 2.58493 -1.64273 2.48754 0.46777 2.45880 0.30588 -1.71388 -1.15080 3.08585 0.93930 0.87339 -1.17315 2.96349 3.07411 1.02757 -1.11898 -3.02905 1.21862 -0.88527 -0.98260 -3.01811 1.16118 1.14320 -0.89231 -2.99621 -1.49016 2.76246 0.60781 2.79221 0.76164 -1.39300 0.67661 -1.35397 2.77458 1.12797 -3.05971 -0.96643 3.11680 -1.07089 1.02240 -0.97340 1.12210 -3.06780 2.93795 -1.31712 0.81543 -1.18383 0.84428 2.97683 0.87140 2.89951 -1.25112 -0.75271 1.36927 -2.87891 1.31915 -2.84206 -0.80705 -2.92438 -0.80241 1.23260 -0.52106 -2.62594 1.62232 1.53357 -0.57132 -2.60625 -2.68245 1.49586 -0.53907 -0.27246 1.72951 -2.38298 -2.38145 -0.37948 1.79122 1.86870 -2.41252 -0.24182 1.06222 -3.12521 -1.01879 -0.97918 1.11657 -3.06019 3.13057 -1.05686 1.04957 -0.17143 1.91805 -2.32921 1.93314 -2.26056 -0.22464 -2.19585 -0.10637 1.92956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001250 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754441e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 29 29 29 32 32 32 35 35 36 36 36 40 40 43 43 46 46 2 11 12 35 43 46 3 4 5 16 6 48 7 8 7 9 10 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 30 31 40 33 34 35 36 40 37 38 39 41 42 44 45 47 49 2.3119 2.2303 2.2323 2.2762 2.2751 2.238 1.3573 1.3217 1.3928 1.5089 1.3874 1.3602 1.3989 1.084 1.394 1.0827 1.0847 1.4809 1.4933 1.4889 1.4865 1.488 1.4818 1.1006 1.0944 1.5247 1.0963 1.0962 1.0931 1.0995 1.5349 1.0886 1.0965 1.0914 1.0997 1.0924 1.0929 1.0986 1.542 1.097 1.0897 1.4983 1.4828 1.4948 1.0925 1.0989 1.0922 1.0932 1.0939 0.9713 0.9717 0.9722 0.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 2 2 2 2 11 11 11 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 1 44 1 1 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 43 43 43 46 46 46 11 12 43 46 12 35 43 35 46 43 46 46 3 4 4 5 16 16 6 48 48 7 8 8 7 9 9 6 10 10 16 22 29 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 44 45 45 47 49 49 76.0134 90.1621 89.131 102.8522 81.3901 75.6613 96.3979 80.2185 97.5731 99.4361 105.3555 84.6349 113.0595 128.533 117.2852 121.6851 115.6332 122.5734 126.2591 115.0347 118.7056 119.0944 119.7932 121.112 116.0124 120.8795 123.1076 119.6578 120.4412 119.901 108.8433 109.8284 102.8535 112.3656 110.3713 112.1199 103.2241 107.8082 113.9903 115.2236 107.8036 108.8833 110.7148 105.9845 113.5643 107.793 108.8693 109.7379 112.3676 107.4053 110.3036 107.5413 111.3497 107.6399 106.246 110.697 114.4186 107.4381 108.9126 108.8707 112.8972 108.0137 109.8424 111.1802 108.2546 106.4568 109.7667 111.0099 109.4409 108.5929 109.3381 108.662 106.2352 111.1137 112.0545 108.0283 109.6746 109.6011 108.4179 110.1447 112.5241 106.5281 109.7759 109.2697 108.8038 105.2221 109.3945 109.8495 111.8002 111.5282 109.1439 111.1966 109.6963 108.8356 108.8949 109.0352 112.4167 107.8233 110.8723 109.3472 109.3979 106.8059 111.0809 106.9263 104.6957 105.4377 105.9716 104.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A109 A110 A111 A112 A113 2 11 12 2 11 1 1 1 1 1 35 46 43 35 46 11 2 2 11 2 -1 -1 -1 -2 -2 151.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8657 179.2931 185.6392 178.8903 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 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 11 11 12 12 43 43 46 46 3 3 3 4 4 4 2 2 2 12 12 12 35 35 35 43 43 43 16 16 22 22 29 29 2 2 2 11 11 11 35 35 35 46 46 46 13 13 19 19 25 25 11 11 11 12 12 12 43 43 43 46 46 46 2 2 11 11 35 35 46 46 2 2 12 12 35 35 43 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 48 48 3 3 8 8 4 4 9 9 1 1 1 22 22 22 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 2 2 2 2 35 35 35 35 35 35 11 11 11 11 11 11 11 11 11 11 11 11 46 46 46 46 46 46 12 12 12 12 12 12 12 12 12 12 12 12 43 43 43 43 43 43 35 35 35 35 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 46 46 46 46 46 46 46 46 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 4 3 4 3 4 3 4 32 36 40 32 36 40 16 22 29 16 22 29 16 22 29 16 22 29 47 49 47 49 47 49 13 19 25 13 19 25 13 19 25 13 19 25 44 45 44 45 44 45 32 36 40 32 36 40 32 36 40 32 36 40 44 45 44 45 44 45 44 45 47 49 47 49 47 49 47 49 5 16 5 16 6 48 6 48 7 8 7 8 11 17 18 11 17 18 7 9 7 9 6 10 6 10 5 10 5 10 3 17 18 3 17 18 3 17 18 19 23 24 19 23 24 19 23 24 30 31 40 30 31 40 30 31 40 14 15 32 14 15 32 14 15 32 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 11 23 24 11 23 24 11 23 24 35 41 42 35 41 42 35 41 42 1 36 40 1 36 40 1 36 40 37 38 39 37 38 39 37 38 39 29 41 42 29 41 42 29 41 -5.2277 162.1776 -86.3117 81.0936 91.5853 -101.0094 175.882 -16.7127 -91.7964 144.0695 23.7821 66.7175 -57.4167 -177.7041 24.385 -99.0136 141.4589 116.7154 -6.6832 -126.2107 -161.2542 75.3472 -44.1803 -63.1128 173.4886 53.9611 54.8624 -55.9016 -68.0608 -178.8248 172.199 61.435 -176.6689 60.9685 -60.0305 107.5058 -14.8568 -135.8558 30.6891 -91.6735 147.3275 -73.6795 163.958 42.9589 31.5603 144.6399 -90.4911 22.5885 148.8282 -98.0922 -92.2218 150.1075 30.1753 -8.6946 -126.3654 113.7024 173.5281 55.8573 -64.0749 86.5463 -31.1244 -151.0566 -151.957 -38.2847 -76.1351 37.5371 0.3329 114.0052 105.048 -141.2797 30.4186 -80.4865 -61.4875 -172.3926 -143.369 105.7259 118.2952 7.3901 168.1346 -15.5579 -0.8002 175.5073 -166.7802 13.496 0.173 -179.5508 0.8186 -179.4211 -175.2305 4.5299 38.5714 -79.499 163.462 -145.1573 96.7723 -20.2667 0.4133 -179.8357 -179.872 -0.1211 -0.1947 179.8652 -179.9517 0.1081 -0.38 179.5605 179.8751 -0.1844 -40.7812 77.2088 -165.095 81.0886 -160.9214 -43.2252 -152.9577 -34.9678 82.7284 27.1915 -96.1596 148.116 -94.1162 142.5327 26.8083 140.8841 17.533 -98.1914 -65.9468 176.7963 53.8098 50.0367 -67.2202 169.7933 176.1285 58.8716 -64.1149 -173.5495 69.8245 -50.7192 -56.2933 -172.9193 66.5371 65.5113 -51.1147 -171.6584 -85.3722 158.2834 34.8312 159.9879 43.6436 -79.8087 38.7673 -77.5771 158.9706 64.6299 -175.3071 -55.3695 178.5773 -61.3597 58.5779 -55.7686 64.2944 -175.768 168.3236 -75.4742 46.7122 -67.8362 48.3659 170.5523 49.9206 166.1228 -71.6909 -43.137 78.4419 -164.9605 75.5702 -162.851 -46.2534 -167.5654 -45.9866 70.611 -29.8494 -150.4511 92.957 87.8745 -32.7271 -149.3191 -153.6868 85.7116 -30.8804 -15.6024 99.0937 -136.5333 -136.4382 -21.7421 102.6309 107.0773 -138.2266 -13.8536 60.8662 -179.056 -58.3667 -56.0945 63.9834 -175.3274 179.375 -60.5471 60.1421 -9.8257 109.8941 -133.4577 110.7615 -129.5187 -12.8704 -125.8089 -6.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.4620000000e+00 1.0000000000e+00 3 4 5 6 7 13 16 19 22 25 29 32 36 40 6-31g(d) 8 9 10 14 15 17 18 20 21 23 24 26 27 28 30 31 33 34 37 38 39 41 42 44 45 47 49 6-31g(d,p) 2 11 12 35 6-31+g(d) 43 46 6-31+g(d) 48 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 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 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 6 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 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 9 No pseudopotential on this center. 49 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 392 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 49 49 49 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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3.408737 1.083102 2.174725 4.325259 0.000000 5.769390 3.838091 3.389615 3.384571 2.150831 2.160808 1.084422 2.502476 2.517332 0.000000 2.115380 2.717463 2.496234 4.067693 3.808831 4.999814 4.892088 4.196916 6.032738 5.881793 0.000000 2.033188 2.819575 3.485258 3.563519 4.621346 4.685370 5.125704 5.359406 5.456801 6.132928 2.836989 0.000000 2.837650 4.159353 4.919297 4.810492 6.113386 6.025862 6.591693 6.845047 6.703469 7.607086 3.765574 1.513786 0.000000 3.794735 4.940535 5.536278 5.605629 6.654794 6.717720 7.179959 7.294521 7.395716 8.144908 4.335305 2.125961 1.092880 0.000000 3.202716 4.424524 5.399058 4.787597 6.522917 6.017466 6.788584 7.360789 6.543371 7.787783 4.580934 2.108809 1.094495 1.777593 0.000000 2.939682 2.436695 1.496142 3.706926 2.535541 4.260784 3.797219 2.746953 5.342039 4.680595 1.504976 3.634249 4.884734 5.410812 5.605925 0.000000 3.503226 3.032666 2.103916 4.211197 2.883443 4.673770 4.130473 2.931336 5.728877 4.931810 2.112340 4.578986 5.744495 6.341368 6.439462 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6.666263 6.481944 5.738786 4.143093 4.361072 4.883262 2.734232 2.358720 3.403233 2.141197 1.098937 1.782298 0.000000 3.083448 5.233571 5.848369 6.194181 7.237224 7.538959 7.985902 7.849941 8.315104 9.063052 4.164332 4.573930 4.221680 5.223497 4.072664 5.225859 5.029082 6.105816 5.441692 6.142157 6.148800 5.039216 4.856805 6.029933 5.637558 6.162389 6.453921 5.404930 3.580846 3.395503 4.521599 3.391195 3.520045 4.142820 2.117364 1.092187 1.777462 1.784223 0.000000 3.110486 4.887876 4.914148 6.134573 6.211696 7.275693 7.287816 6.525304 8.242839 8.287043 2.513744 3.879309 3.701835 4.472189 4.264668 3.814408 3.910422 4.324211 3.994016 4.831625 4.552066 3.024565 2.534859 3.856005 5.326665 5.786492 5.950985 5.622484 1.542022 2.169600 2.172895 2.478466 3.081727 2.456618 1.494773 2.461654 3.402819 2.735070 2.706367 0.000000 3.742694 5.577837 5.646583 6.812306 6.958556 7.989677 8.033841 7.265368 8.944348 9.041567 3.379206 4.831654 4.561894 5.368299 4.962609 4.506719 4.356546 5.040390 5.062322 5.868286 5.638522 4.080039 3.595879 4.855741 6.234000 6.697274 6.907966 6.408321 2.145919 2.319149 2.652200 3.263434 3.604885 3.359233 2.124207 2.429453 3.507574 2.479320 2.374207 1.093233 0.000000 3.943926 5.628650 5.532208 6.871034 6.745211 7.947418 7.869933 6.955293 8.926061 8.825687 3.049392 4.183446 3.815396 4.349986 4.533229 4.377909 4.625881 4.673664 4.078092 5.018666 4.386758 3.065003 2.234126 3.784474 5.657692 6.193358 6.105572 6.057038 2.185500 3.033455 2.364646 2.455843 2.941123 2.010433 2.125343 3.120489 4.004854 3.098668 3.586312 1.093894 1.755931 0.000000 2.275054 3.218872 3.844752 4.093517 5.099992 5.307571 5.721657 5.791430 6.092092 6.757295 3.358692 4.506524 5.067313 6.149198 5.039404 3.603329 3.115004 4.645928 5.135974 5.345824 6.163359 4.726279 5.132262 5.467104 5.300105 5.295564 6.351453 5.201247 3.358769 2.665094 4.341491 4.815034 5.478831 5.400064 3.472027 3.565394 3.878601 4.531815 2.871838 3.761970 3.803235 4.840934 0.000000 2.776497 4.070356 4.560122 5.027875 5.845808 6.242052 6.581448 6.440862 7.051155 7.611927 3.608993 4.937069 5.268074 6.348035 5.258680 4.035815 3.469618 4.996829 5.546410 5.905358 6.510490 4.965769 5.181492 5.735960 5.888665 6.010823 6.892928 5.784722 3.195025 2.416308 4.131846 4.742584 5.289278 5.304081 3.283116 3.163023 3.670325 3.990609 2.293162 3.379973 3.166360 4.471926 0.971302 0.000000 2.721647 3.033020 3.379433 3.957624 4.533521 5.011038 5.237976 5.134432 5.855707 6.225066 3.222622 4.864962 5.605830 6.648685 5.713733 3.088891 2.400178 4.075370 5.244847 5.330821 6.306624 4.682577 5.189718 5.255733 5.668887 5.512227 6.714116 5.712795 3.260455 2.435508 4.101791 5.349215 6.113587 5.785102 4.024424 4.340769 4.752300 5.262620 3.667469 4.035901 4.115130 5.077992 0.971719 1.538356 0.000000 2.238002 3.557422 4.787572 3.835092 5.956747 5.189968 6.121249 6.906192 5.659433 7.164399 4.467858 3.362844 3.665078 4.647190 3.068384 5.134653 5.257337 6.181440 4.675892 4.909523 5.497864 5.159408 5.554086 6.112632 3.486202 3.780868 4.471379 2.837955 5.031391 4.935527 6.117137 4.187468 4.637480 5.126345 3.589944 3.468959 2.876002 4.506099 3.464764 4.826552 5.194932 5.663937 3.038483 3.559188 3.818076 0.000000 2.666850 3.373715 4.693879 3.330787 5.710092 4.604599 5.669622 6.722089 4.944576 6.665214 4.807057 3.403631 3.932036 4.802435 3.339007 5.312521 5.532300 6.332042 4.688469 4.735047 5.493879 5.386995 5.912641 6.262313 3.129210 3.256154 4.109577 2.400638 5.597342 5.540941 6.652269 4.735649 5.250170 5.618609 4.313278 4.367140 3.743548 5.399187 4.415675 5.539641 6.011598 6.332244 3.638407 4.307051 4.277177 0.972173 0.000000 3.405024 2.262424 3.506432 1.360156 4.054464 2.363822 3.607696 5.137483 2.609757 4.504665 4.835808 4.041829 5.199597 5.948635 4.998732 4.684970 4.958343 5.582702 4.752646 4.271953 5.663826 5.441952 6.304707 5.980266 3.524968 2.873590 4.485174 3.344136 5.973135 5.850303 6.872423 6.087645 6.879888 6.695026 5.617428 6.099442 5.752181 7.185086 6.019249 6.487801 7.089111 7.277861 4.152990 5.085195 4.288372 3.076344 2.359756 0.000000 2.674259 3.791693 5.011561 4.030276 6.163557 5.359020 6.305806 7.113106 5.798474 7.338458 4.833359 4.208314 4.550820 5.568255 3.983593 5.343659 5.272062 6.429562 5.424573 5.605715 6.315639 5.737469 6.150405 6.654111 4.380879 4.546486 5.398188 3.758578 5.255150 4.954554 6.347170 4.892072 5.317208 5.817443 4.057770 3.749438 3.264994 4.780364 3.458554 5.140955 5.345847 6.080498 2.657422 3.182763 3.462897 0.972343 1.541834 3.241244 0.000000 C14H27FFeN4O2(2+,5) 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 0 331.0188031999998 AuxInfo=1/0/N:25,36,7,5,6,13,32,19,40,22,29,16,3,4,48,2,12,35,11;1;43;46/E:(1,2)(6,7)(8,9)(10,11)(17,18);;;/CRV:3.3,4.3,5.3,13.3,14.3,16.2;;;/rA:49FeN2C3C3C3C3C3HHHNNCHHCHHCHHCHHCHHHCHHCHHNCHHHCHHOHHOHFH/rB:;s2;s2;s3;s4;s5s6;s5;s6;s7;;;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s32;s35;s36;s36;s36;s29s35;s40;s40;;s43;s43;;s46;s4;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080487 0.2353031 0.2193251 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= 508 508 509 510 510 MxSgAt= 49 MxSgA2= 49. 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 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= 16471 NPrTT= 77110 LenC2= 15091 LenP2D= 44921. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 486 RedAO= T EigKep= 2.08D-04 NBF= 486 NBsUse= 486 1.00D-06 EigRej= -1.00D+00 NBFU= 486 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= 507 507 508 508 508 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1141.17872301109 -1141.36539274747 -0.186669736382 -1139.78657832741 1.578814420057 -1138.54103345310 1.245544874314 -1141.83657071834 -3.295537265246 -1141.87990593580 -0.043335217457 -1141.90304876475 -0.023142828953 -1141.90820512756 -0.005156362810 -1141.90901747708 -0.000812349520 -1141.90909434679 -0.000076869708 -1141.90911901507 -0.000024668283 -1141.90912513802 -0.000006122951 -1141.90913043890 -0.000005300880 -1141.90913713696 -0.000006698058 -1141.90914927115 -0.000012134184 -1141.90916523564 -0.000015964495 -1141.90917288800 -0.000007652357 -1141.90917756659 -0.000004678586 -1141.90917991429 -0.000002347706 -1141.90918089492 -0.000000980626 -1141.90918173031 -0.000000835390 -1141.90918230537 -0.000000575058 -1141.90918318377 -0.000000878405 -1141.90918362881 -0.000000445041 -1141.90918371915 -0.000000090339 -1141.90918374420 -0.000000025052 -1141.90918374835 -0.000000004144 -1141.90918374877 -0.000000000422 -1141.90918374878 -0.000000000015 -1141.90918374880 -0.000000000019 -1141.90918374879 0.000000000015 -1141.90918374879 -0.000000000002 -1141.90918375 32 6.0113 1.085109980840e+03 -7.808164035963e+03 2.984188435338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 816691 IEndB= 816691 NGot= 13421772800 MDV= 13421222990 LenX= 13421222990 LenY= 13420960334 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. 6.0113 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 Fe N C C C C C H H H N N C H H C H H C H H C H H C H H H C H H C H H N C H H H C H H O H H O H F H 57 14 13 13 13 13 13 1 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 17 1 1 17 1 19 1 0.00001 0.07139 0.00355 0.00293 0.00106 0.00033 0.00278 0.00060 0.00095 -0.00011 0.06704 0.08153 0.00337 0.00038 -0.00014 0.00123 0.00048 0.00044 -0.00075 -0.00002 0.00066 -0.00292 0.00073 0.00045 0.00042 0.00007 0.00140 0.00036 0.00350 -0.00012 0.00047 0.00002 0.00082 0.00058 0.04896 -0.00030 0.00016 0.00131 0.00030 0.00561 -0.00012 0.00088 0.14852 -0.00100 0.00449 0.10450 -0.00014 0.01174 -0.00003 0.00049 5.76664 0.99894 0.82357 0.29726 0.09277 0.78196 0.66797 1.06519 -0.11961 5.41507 6.58573 0.94629 0.41916 -0.15644 0.34695 0.53113 0.49572 -0.21219 -0.01893 0.73543 -0.82179 0.81773 0.50469 0.11706 0.08160 1.56786 0.40614 0.98331 -0.13897 0.52721 0.00485 0.91814 0.64698 3.95479 -0.08417 0.17817 1.46791 0.33067 1.57564 -0.13381 0.98458 -22.50834 -1.11314 5.01271 -15.83632 -0.15441 12.34603 -0.03489 0.00018 2.05768 0.35645 0.29387 0.10607 0.03310 0.27902 0.23835 0.38009 -0.04268 1.93223 2.34995 0.33766 0.14957 -0.05582 0.12380 0.18952 0.17689 -0.07571 -0.00676 0.26242 -0.29324 0.29178 0.18009 0.04177 0.02912 0.55945 0.14492 0.35087 -0.04959 0.18812 0.00173 0.32762 0.23086 1.41117 -0.03003 0.06357 0.52379 0.11799 0.56223 -0.04775 0.35132 -8.03153 -0.39720 1.78866 -5.65079 -0.05510 4.40537 -0.01245 0.00016 1.92354 0.33321 0.27471 0.09916 0.03095 0.26083 0.22281 0.35531 -0.03990 1.80627 2.19676 0.31565 0.13982 -0.05218 0.11573 0.17716 0.16536 -0.07078 -0.00632 0.24531 -0.27412 0.27276 0.16835 0.03905 0.02722 0.52298 0.13547 0.32800 -0.04636 0.17586 0.00162 0.30626 0.21581 1.31918 -0.02807 0.05943 0.48964 0.11030 0.52558 -0.04464 0.32842 -7.50797 -0.37130 1.67206 -5.28243 -0.05150 4.11819 -0.01164 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 1.495014 0.226319 0.019189 0.031620 0.016142 0.018591 0.008795 0.005255 0.008058 0.006339 -0.113063 -0.117432 0.004907 -0.002096 -0.006851 -0.004657 -0.005459 -0.004361 -0.025011 -0.011076 -0.010125 -0.021903 -0.008078 -0.012140 -0.014705 -0.000191 -0.008819 -0.015629 -0.008434 -0.008746 -0.002768 0.030777 0.016286 0.011361 0.275588 0.029447 0.010870 0.015676 0.003561 0.031703 0.016101 0.017500 -0.009690 -0.047771 -0.036533 -0.066553 -0.026000 0.009457 -0.049454 -0.763574 -0.106157 0.001899 -0.004730 -0.002115 -0.006324 -0.008502 -0.000231 -0.003259 -0.003201 0.222616 -0.130188 -0.027831 -0.011500 -0.002985 0.029432 0.014876 0.013978 -0.000704 -0.002685 -0.004034 0.024495 0.008226 0.017601 -0.016750 -0.016385 -0.008469 0.001621 0.030917 0.013667 0.014233 -0.028728 -0.009457 -0.011555 -0.137242 -0.005591 0.012961 -0.007329 -0.012666 -0.004103 -0.012354 -0.003999 -0.170640 -0.024407 -0.016739 0.264976 0.063560 0.015777 0.056514 -0.731440 -0.120162 -0.021088 -0.026890 -0.014027 -0.012267 -0.000293 -0.005024 -0.004800 -0.003138 -0.109553 0.247620 0.022924 0.013595 0.009836 -0.024776 -0.009417 -0.009617 0.025716 0.013761 0.014160 -0.002592 -0.000148 -0.005461 0.031456 0.016576 0.017288 0.014008 -0.022483 -0.004921 -0.011465 -0.002049 -0.006829 0.000195 -0.138346 -0.023856 -0.023830 -0.008347 0.009105 -0.027601 -0.003747 -0.013501 0.180330 0.072179 0.053273 -0.198424 -0.037560 -0.025234 -0.007060 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 -0.803607 0.044280 0.030977 -0.022980 0.009555 -0.002925 0.002869 0.006456 -0.003816 0.001474 -0.002640 -0.004610 0.006804 0.000851 0.011878 0.023921 0.014200 0.011446 -0.001203 0.007985 -0.001984 -0.004293 -0.004508 0.008507 -0.008191 -0.003335 -0.001567 -0.009379 -0.024031 -0.011330 -0.013415 0.004663 0.008374 -0.001366 -0.009936 0.035568 0.033200 0.010800 0.025118 -0.034451 -0.014001 -0.015524 -0.053706 0.015195 0.000383 0.060081 -0.042420 -0.017713 -0.006083 -1.198018 0.034570 0.005413 0.001328 0.002496 0.001025 0.000709 0.000802 0.000979 0.000785 -0.000697 -0.058683 -0.025687 -0.013690 -0.016444 0.000145 -0.005768 0.002632 -0.000525 0.011326 -0.004206 -0.003762 -0.003463 0.004882 0.019680 0.021904 0.003979 0.011021 0.004584 0.006642 -0.000208 -0.029184 -0.010951 -0.015754 0.043222 0.023779 0.004936 0.010283 0.036189 0.015999 0.020856 -0.000288 -0.031456 0.025133 -0.002481 -0.047668 0.017772 0.001311 -0.004258 -0.549575 0.005580 0.006439 0.000661 0.000503 -0.000142 0.000214 0.000493 -0.000382 0.000142 -0.002891 0.023075 -0.011870 -0.000856 -0.018775 -0.000196 -0.010365 0.005103 0.026975 0.019229 0.011731 0.024417 0.012430 0.015805 -0.018251 -0.004674 -0.006310 -0.025367 -0.011231 -0.014936 0.000775 -0.006055 -0.003522 0.001145 -0.002829 0.014938 0.004780 0.004505 0.026956 -0.010585 -0.009484 -0.000303 0.052482 0.049273 -0.034803 0.001521 -0.026648 -0.001603 0.052409 0.3886 0.6113 0.6894 -0.0831 0.7684 -0.6346 0.9176 -0.1893 -0.3494 -1.8942 -0.2228 2.117 -32.794 -3.858 36.651 -11.702 -1.377 13.078 -10.939 -1.287 12.226 1 Fe 57 -0.0852 -0.1002 0.9913 -0.1381 0.9865 0.0878 0.9867 0.1295 0.0979 -0.1237 -0.1119 0.2356 -4.771 -4.314 9.085 -1.702 -1.539 3.242 -1.591 -1.439 3.03 2 N 14 0.3236 -0.5791 0.7483 -0.5238 0.549 0.6513 0.788 0.6027 0.1257 -0.0237 -0.02 0.0437 -3.184 -2.686 5.87 -1.136 -0.958 2.095 -1.062 -0.896 1.958 3 C 13 -0.0571 -0.0884 0.9944 0.4319 0.8959 0.1044 0.9001 -0.4354 0.013 -0.027 -0.0157 0.0428 -3.626 -2.111 5.737 -1.294 -0.753 2.047 -1.21 -0.704 1.914 4 C 13 -0.0915 0.0308 0.9953 -0.3868 0.9199 -0.064 0.9176 0.3909 0.0722 -0.0142 -0.0062 0.0204 -1.911 -0.828 2.739 -0.682 -0.295 0.977 -0.637 -0.276 0.914 5 C 13 -0.0324 0.0079 0.9994 0.1152 0.9933 -0.0041 0.9928 -0.115 0.0331 -0.0123 -0.0067 0.019 -1.651 -0.894 2.545 -0.589 -0.319 0.908 -0.551 -0.298 0.849 6 C 13 -0.159 0.9872 -0.0113 -0.077 -0.001 0.997 0.9843 0.1594 0.0762 -0.009 -3.0E-4 0.0093 -1.203 -0.047 1.25 -0.429 -0.017 0.446 -0.401 -0.016 0.417 7 C 13 -0.0835 0.0099 0.9965 -0.5479 0.8348 -0.0542 0.8323 0.5505 0.0643 -0.0051 -0.0045 0.0096 -2.714 -2.401 5.115 -0.968 -0.857 1.825 -0.905 -0.801 1.706 8 H 1 -0.0211 0.1806 0.9833 0.3005 0.9392 -0.166 0.9536 -0.292 0.0741 -0.0049 -0.0044 0.0093 -2.609 -2.354 4.964 -0.931 -0.84 1.771 -0.87 -0.785 1.656 9 H 1 -0.1402 0.9846 -0.1048 -0.0957 0.0918 0.9912 0.9855 0.149 0.0814 -0.0034 -0.0032 0.0066 -1.828 -1.708 3.536 -0.652 -0.609 1.262 -0.61 -0.57 1.179 10 H 1 0.981 0.0094 0.1936 -0.1937 0.007 0.981 -0.0078 0.9999 -0.0087 -0.1132 -0.1094 0.2227 -4.367 -4.221 8.588 -1.558 -1.506 3.064 -1.457 -1.408 2.865 11 N 14 0.193 0.9807 -0.0298 0.9689 -0.1857 0.1635 -0.1548 0.0604 0.9861 -0.1318 -0.1264 0.2582 -5.083 -4.877 9.96 -1.814 -1.74 3.554 -1.696 -1.627 3.322 12 N 14 -0.0466 0.9797 0.1952 0.824 -0.0727 0.5619 -0.5647 -0.187 0.8039 -0.0305 -0.0132 0.0437 -4.095 -1.773 5.868 -1.461 -0.633 2.094 -1.366 -0.591 1.957 13 C 13 -0.1833 0.9808 -0.0663 0.8456 0.1917 0.4982 -0.5014 -0.0353 0.8645 -0.0116 -0.01 0.0216 -6.19 -5.319 11.509 -2.209 -1.898 4.107 -2.065 -1.774 3.839 14 H 1 0.886 -0.3632 0.2881 0.1138 0.7728 0.6243 -0.4494 -0.5204 0.7261 -0.0171 -0.0164 0.0335 -9.106 -8.752 17.858 -3.249 -3.123 6.372 -3.037 -2.919 5.957 15 H 1 -0.0241 0.0143 0.9996 0.8886 -0.4579 0.028 0.4581 0.8889 -0.0016 -0.0248 -0.017 0.0418 -3.326 -2.278 5.604 -1.187 -0.813 2.0 -1.109 -0.76 1.869 16 C 13 0.5094 0.0586 0.8586 0.7417 -0.5359 -0.4034 0.4364 0.8423 -0.3164 -0.0135 -0.0126 0.0261 -7.228 -6.713 13.94 -2.579 -2.395 4.974 -2.411 -2.239 4.65 17 H 1 -0.2412 -0.0879 0.9665 0.8719 -0.4569 0.176 0.4262 0.8851 0.1868 -0.0107 -0.0098 0.0206 -5.729 -5.244 10.973 -2.044 -1.871 3.915 -1.911 -1.749 3.66 18 H 1 0.9951 0.0913 -0.0382 -0.0977 0.8435 -0.5282 -0.016 0.5293 0.8483 -0.0251 -0.0175 0.0426 -3.368 -2.343 5.711 -1.202 -0.836 2.038 -1.124 -0.781 1.905 19 C 13 0.7678 -0.6302 0.1153 -0.5592 -0.5715 0.6006 0.3126 0.5256 0.7912 -0.0159 -0.0151 0.031 -8.499 -8.046 16.546 -3.033 -2.871 5.904 -2.835 -2.684 5.519 20 H 1 0.9867 0.0077 0.1624 0.0638 0.9005 -0.4301 -0.1496 0.4347 0.8881 -0.0108 -0.0098 0.0206 -5.78 -5.217 10.997 -2.062 -1.862 3.924 -1.928 -1.74 3.668 21 H 1 0.9788 -0.0166 0.2042 -0.1835 -0.5147 0.8375 -0.0912 0.8572 0.5068 -0.0226 -0.0168 0.0394 -3.035 -2.251 5.285 -1.083 -0.803 1.886 -1.012 -0.751 1.763 22 C 13 0.8544 -0.1353 0.5017 -0.4753 -0.5937 0.6493 -0.21 0.7932 0.5715 -0.0094 -0.009 0.0184 -5.014 -4.79 9.804 -1.789 -1.709 3.498 -1.672 -1.598 3.27 23 H 1 0.904 -0.0293 -0.4266 0.3559 -0.5013 0.7887 0.237 0.8648 0.4427 -0.0147 -0.0133 0.028 -7.854 -7.098 14.952 -2.802 -2.533 5.335 -2.62 -2.368 4.987 24 H 1 0.592 0.8041 0.0545 0.733 -0.5091 -0.4511 0.3349 -0.307 0.8908 -0.024 -0.0211 0.0451 -3.223 -2.835 6.058 -1.15 -1.012 2.162 -1.075 -0.946 2.021 25 C 13 0.1109 0.9917 0.0655 0.8189 -0.0538 -0.5714 0.5631 -0.1171 0.818 -0.0171 -0.0153 0.0323 -9.106 -8.14 17.245 -3.249 -2.904 6.154 -3.037 -2.715 5.752 26 H 1 0.5601 0.8215 0.1069 0.815 -0.5233 -0.2487 0.1484 -0.2264 0.9627 -0.0104 -0.009 0.0194 -5.526 -4.816 10.343 -1.972 -1.719 3.691 -1.843 -1.607 3.45 27 H 1 0.9028 0.4293 0.0278 -0.3418 0.6766 0.6521 0.2611 -0.5982 0.7576 -0.0197 -0.0181 0.0378 -10.537 -9.652 20.189 -3.76 -3.444 7.204 -3.515 -3.219 6.734 28 H 1 0.0432 0.2154 0.9756 0.9067 0.4016 -0.1289 -0.4196 0.8901 -0.178 -0.0248 -0.0197 0.0445 -3.323 -2.648 5.97 -1.186 -0.945 2.13 -1.108 -0.883 1.991 29 C 13 0.8262 0.0351 -0.5623 0.4444 0.5731 0.6886 -0.3464 0.8188 -0.4579 -0.0137 -0.0131 0.0268 -7.335 -6.971 14.306 -2.617 -2.487 5.105 -2.447 -2.325 4.772 30 H 1 -0.1108 -0.0875 0.99 0.8693 0.4744 0.1392 -0.4818 0.876 0.0236 -0.0115 -0.0101 0.0216 -6.141 -5.401 11.542 -2.191 -1.927 4.118 -2.049 -1.801 3.85 31 H 1 0.0515 0.9639 0.2614 0.5117 -0.2502 0.8219 0.8576 0.0915 -0.5061 -0.0301 -0.0184 0.0485 -4.042 -2.466 6.508 -1.442 -0.88 2.322 -1.348 -0.823 2.171 32 C 13 -0.1712 0.9446 0.28 0.4131 -0.1891 0.8908 0.8944 0.2681 -0.3579 -0.012 -0.0112 0.0232 -6.413 -5.955 12.367 -2.288 -2.125 4.413 -2.139 -1.986 4.125 33 H 1 -0.0704 0.9797 -0.1879 0.5745 0.1938 0.7952 0.8155 -0.052 -0.5765 -0.0117 -0.0109 0.0226 -6.23 -5.82 12.05 -2.223 -2.077 4.3 -2.078 -1.941 4.019 34 H 1 -0.0913 0.2921 0.952 0.0532 0.9561 -0.2882 0.9944 -0.0244 0.1028 -0.1434 -0.1369 0.2803 -5.529 -5.282 10.811 -1.973 -1.885 3.857 -1.844 -1.762 3.606 35 N 14 -0.2559 -0.1841 0.949 -0.5341 0.8452 0.0199 0.8057 0.5018 0.3146 -0.0332 -0.0277 0.0609 -4.45 -3.72 8.17 -1.588 -1.327 2.915 -1.484 -1.241 2.725 36 C 13 -0.1164 -0.0235 0.9929 0.7117 -0.6993 0.0669 0.6928 0.7145 0.0981 -0.0245 -0.0213 0.0458 -13.084 -11.358 24.441 -4.669 -4.053 8.721 -4.364 -3.789 8.153 37 H 1 -0.1222 -0.499 0.858 -0.4654 0.7923 0.3946 0.8766 0.3511 0.329 -0.0124 -0.0114 0.0239 -6.633 -6.098 12.731 -2.367 -2.176 4.543 -2.213 -2.034 4.247 38 H 1 -0.3657 0.8912 -0.2684 -0.7045 -0.0765 0.7056 0.6083 0.4471 0.6558 -0.0311 -0.03 0.061 -16.589 -15.982 32.571 -5.919 -5.703 11.622 -5.533 -5.331 10.864 39 H 1 -0.1343 0.2021 0.9701 0.5374 0.8374 -0.1 0.8325 -0.5079 0.2211 -0.032 -0.0249 0.057 -4.297 -3.348 7.645 -1.533 -1.195 2.728 -1.433 -1.117 2.55 40 C 13 0.1056 0.8979 0.4274 -0.5974 -0.2863 0.7491 0.7949 -0.3345 0.5062 -0.0185 -0.0168 0.0353 -9.879 -8.94 18.82 -3.525 -3.19 6.715 -3.295 -2.982 6.278 41 H 1 0.1244 0.2313 0.9649 0.4471 0.8551 -0.2626 0.8858 -0.464 -0.0029 -0.0136 -0.012 0.0256 -7.262 -6.415 13.677 -2.591 -2.289 4.88 -2.422 -2.14 4.562 42 H 1 0.2633 0.9581 -0.1129 0.9454 -0.233 0.2277 -0.1918 0.1667 0.9672 -0.1916 -0.004 0.1956 13.863 0.291 -14.155 4.947 0.104 -5.051 4.624 0.097 -4.721 43 O 17 0.9071 -0.4207 -0.0162 0.3732 0.8214 -0.4314 0.1948 0.3852 0.902 -0.0553 -0.0434 0.0986 -29.488 -23.146 52.635 -10.522 -8.259 18.781 -9.836 -7.721 17.557 44 H 1 0.9941 0.089 0.0619 -0.1058 0.9202 0.3768 -0.0234 -0.3811 0.9242 -0.0367 -0.031 0.0677 -19.557 -16.558 36.114 -6.978 -5.908 12.886 -6.523 -5.523 12.046 45 H 1 0.3219 -0.0433 0.9458 0.9305 -0.17 -0.3244 0.1749 0.9845 -0.0144 -0.2147 -0.0609 0.2756 15.537 4.407 -19.944 5.544 1.573 -7.117 5.182 1.47 -6.653 46 O 17 -0.6589 -0.0699 0.749 0.6547 0.4371 0.6167 -0.3705 0.8967 -0.2422 -0.0507 -0.0376 0.0883 -27.054 -20.051 47.105 -9.654 -7.155 16.808 -9.024 -6.688 15.712 47 H 1 -0.0228 0.0291 0.9993 0.7667 0.642 -0.0012 -0.6416 0.7662 -0.037 -0.0253 -0.0054 0.0307 -12.711 -2.7 15.411 -4.536 -0.963 5.499 -4.24 -0.901 5.141 48 F 19 1.30578161e-01 4.85846411e-01 -1.53546932e+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 26 7 6 6 6 6 6 1 1 1 7 7 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 7 6 1 1 1 6 1 1 8 1 1 8 1 9 1 -0.009322240 0.002550709 0.090646390 -0.047661794 0.015457906 -0.013601019 -0.005838940 0.014884911 -0.016529557 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-0.003201852 -0.003325553 -0.000461641 -0.005761647 -0.005386065 0.053894595 0.122350781 0.033676670 -0.005396876 0.010097052 -0.031670216 0.032065532 -0.083874724 0.053565125 -0.013947906 -0.052226676 -0.007167150 0.024051879 -0.007286850 0.006704605 0.003147797 0.007831656 -0.001139074 0.018048680 -0.007329641 -0.005428082 0.013873549 -0.004769744 -0.012478373 0.023045262 -0.025612528 -0.017497889 0.007970163 -0.023537186 -0.004281958 0.014054293 -0.010406607 0.010165022 -0.021636318 -0.042999329 -0.030615449 -0.000205095 -0.035406753 -0.022525514 0.007296789 -0.012849326 -0.013129201 0.035310149 0.044541253 -0.045867647 0.006809414 0.009374523 -0.011524772 -0.054541388 0.009289205 -0.007532005 -0.006508873 0.012427135 -0.020668993 0.122350781 0.027384512 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0088 6.0068 6.0044 6.0065 6.0068 6.0068 6.0064 6.0062 6.0062 6.0063 6.0063 6.0063 6.0063 6.0063 6.0063 6.0064 6.0065 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0065 6.0065 6.0063 6.0061 6.0064 6.0064 6.0064 6.0065 6.0065 6.0062 6.0065 6.0064 6.0064 6.0064 6.0064 6.0064 6.0064 6.0064 6.0064 6.0065 6.0065 6.0067 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0065 6.0065 6.0065 6.0064 6.0065 6.0065 6.0065 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0066 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 6.0067 open 1 1 1 -1142.35694634677 -1142.35694676417 -0.000000417403 -1142.35694675985 0.000000004324 -1142.35694676958 -0.000000009731 -1142.35694676967 -0.000000000095 -1142.35694676974 -0.000000000070 -1142.35694676976 -0.000000000020 -1142.35694676980 -0.000000000037 -1142.35694676985 -0.000000000048 -1142.35694676984 0.000000000005 -1142.35694677 10 6.0067 1.082565779136e+03 -7.493146300483e+03 2.828085726688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 816691 IEndB= 816691 NGot= 13421772800 MDV= 13421222990 LenX= 13421222990 LenY= 13420960334 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. 6.0067 (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 Fe N C C C C C H H H N N C H H C H H C H H C H H C H H H C H H C H H N C H H H C H H O H H O H F H 57 14 13 13 13 13 13 1 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 17 1 1 17 1 19 1 0.00002 0.04709 -0.00146 -0.00079 0.00107 0.00143 -0.00053 0.00010 0.00030 0.00008 0.05517 0.05011 -0.00163 0.00060 0.00017 -0.00045 -0.00007 0.00118 -0.00033 -0.00002 0.00043 -0.00102 -0.00000 0.00059 -0.00032 0.00027 0.00179 0.00037 0.00079 0.00035 0.00164 -0.00223 0.00054 0.00004 0.04832 0.00034 0.00040 0.00195 0.00032 -0.00153 0.00006 0.00043 0.04236 -0.00009 -0.00011 0.03644 0.00041 0.00195 0.00039 0.00055 3.80361 -0.40908 -0.22205 0.30034 0.40189 -0.15004 0.11166 0.32974 0.08423 4.45676 4.04780 -0.45800 0.67025 0.18737 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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)|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)|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) 0 5-A -1142.3569468 6.006656 0. 6.000012 3.972E-9 1.319E-5 11.8974083,-3.9427279,-7.9546803,-2.6242799,-4.1912541,0.4193266 C01 [X(C14H27F1Fe1N4O2)] 0.6296691 -1.8142398 -0.1221397 0.000002652 -0.000013807 0.000009763 -0.000014464 0.000020814 -0.000002545 -0.000001274 0.000012208 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-0.000004368 -0.000018717 -0.000018471 -0.000014374 -0.000012750 0.000005650 -0.000008483 0.000009534 0.000007549 -0.000026601 0.000004917 0.000000634 -0.000026103 0.000001286 0.000003695 -0.000015878 -0.000009616 0.000003517 -0.000013482 0.000002045 0.000005005 -0.000010354 0.000003538 -0.000002641 -0.000020601 -0.000000988 -0.000003374 -0.000004732 -0.000004024 -0.000017366 -0.000018436 -0.000007641 -0.000015954 -0.000017772 -0.000010625 -0.000008357 -0.000027910 -0.000006478 -0.000010729 0.000022834 -0.000000232 -0.000014783 0.000007937 -0.000007390 -0.000017151 0.000008830 -0.000007454 0.000008690 0.000007676 -0.000005269 0.000012215 0.000015272 0.000011481 0.000013203 0.000027646 0.000000606 0.000006567 0.000018707 0.000003690 331.0188031999998 AuxInfo=1/0/N:25,36,7,5,6,13,32,19,40,22,29,16,3,4,48,2,12,35,11;1;43;46/E:(1,2)(6,7)(8,9)(10,11)(17,18);;;/CRV:3.3,4.3,5.3,13.3,14.3,16.2;;;/rA:49FeN2C3C3C3C3C3HHHNNCHHCHHCHHCHHCHHHCHHCHHNCHHHCHHOHHOHFH/rB:;s2;s2;s3;s4;s5s6;s5;s6;s7;;;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s32;s35;s36;s36;s36;s29s35;s40;s40;;s43;s43;;s46;s4;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N46 CRAIGMI 1Fe OH ES64L-G09RevE.01 141 C1[X(C14H27FFeN4O2)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0188031999998 AuxInfo=1/0/N:25,36,7,5,6,13,32,19,40,22,29,16,3,4,48,2,12,35,11;1;43;46/E:(1,2)(6,7)(8,9)(10,11)(17,18);;;/CRV:3.3,4.3,5.3,13.3,14.3,16.2;;;/rA:49FeN2C3C3C3C3C3HHHNNCHHCHHCHHCHHCHHHCHHCHHNCHHHCHHOHHOHFH/rB:;s2;s2;s3;s4;s5s6;s5;s6;s7;;;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s32;s35;s36;s36;s36;s29s35;s40;s40;;s43;s43;;s46;s4;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1Fe OH Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 56 14 12 12 12 12 12 1 1 1 14 14 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 16 1 1 16 1 19 1 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 18.9984033 1.0078250 0 2 0 0 0 0 0 1 1 1 2 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 0 1 1 0 1 1 1 -13.9100000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -6.7500000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "1Fe_H2o-HS-R-F.chk" 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 29 29 29 32 32 32 35 35 36 36 36 40 40 43 43 46 46 2 11 12 35 43 46 3 4 5 16 6 48 7 8 7 9 10 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 30 31 40 33 34 35 36 40 37 38 39 41 42 44 45 47 49 2.3119 2.2303 2.2323 2.2762 2.2751 2.238 1.3573 1.3217 1.3928 1.5089 1.3874 1.3602 1.3989 1.084 1.394 1.0827 1.0847 1.4809 1.4933 1.4889 1.4865 1.488 1.4818 1.1006 1.0944 1.5247 1.0963 1.0962 1.0931 1.0995 1.5349 1.0886 1.0965 1.0914 1.0997 1.0924 1.0929 1.0986 1.542 1.097 1.0897 1.4983 1.4828 1.4948 1.0925 1.0989 1.0922 1.0932 1.0939 0.9713 0.9717 0.9722 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 2 2 11 11 11 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 1 44 1 1 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 43 43 43 46 46 46 11 12 43 46 12 35 43 35 46 43 46 46 3 4 4 5 16 16 6 48 48 7 8 8 7 9 9 6 10 10 16 22 29 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 44 45 45 47 49 49 76.0134 90.1621 89.131 102.8522 81.3901 75.6613 96.3979 80.2185 97.5731 99.4361 105.3555 84.6349 113.0595 128.533 117.2852 121.6851 115.6332 122.5734 126.2591 115.0347 118.7056 119.0944 119.7932 121.112 116.0124 120.8795 123.1076 119.6578 120.4412 119.901 108.8433 109.8284 102.8535 112.3656 110.3713 112.1199 103.2241 107.8082 113.9903 115.2236 107.8036 108.8833 110.7148 105.9845 113.5643 107.793 108.8693 109.7379 112.3676 107.4053 110.3036 107.5413 111.3497 107.6399 106.246 110.697 114.4186 107.4381 108.9126 108.8707 112.8972 108.0137 109.8424 111.1802 108.2546 106.4568 109.7667 111.0099 109.4409 108.5929 109.3381 108.662 106.2352 111.1137 112.0545 108.0283 109.6746 109.6011 108.4179 110.1447 112.5241 106.5281 109.7759 109.2697 108.8038 105.2221 109.3945 109.8495 111.8002 111.5282 109.1439 111.1966 109.6963 108.8356 108.8949 109.0352 112.4167 107.8233 110.8723 109.3472 109.3979 106.8059 111.0809 106.9263 104.6957 105.4377 105.9716 104.9173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A109 A110 A111 A112 A113 A114 2 11 12 2 11 12 1 1 1 1 1 1 35 46 43 35 46 43 11 2 2 11 2 2 -1 -1 -1 -2 -2 -2 151.6747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8657 179.2931 185.6392 178.8903 182.103 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 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 11 11 12 12 43 43 46 46 3 3 3 4 4 4 2 2 2 12 12 12 35 35 35 43 43 43 16 16 22 22 29 29 2 2 2 11 11 11 35 35 35 46 46 46 13 13 19 19 25 25 11 11 11 12 12 12 43 43 43 46 46 46 2 2 11 11 35 35 46 46 2 2 12 12 35 35 43 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 48 48 3 3 8 8 4 4 9 9 1 1 1 22 22 22 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 2 2 2 2 35 35 35 35 35 35 11 11 11 11 11 11 11 11 11 11 11 11 46 46 46 46 46 46 12 12 12 12 12 12 12 12 12 12 12 12 43 43 43 43 43 43 35 35 35 35 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 46 46 46 46 46 46 46 46 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 4 3 4 3 4 3 4 32 36 40 32 36 40 16 22 29 16 22 29 16 22 29 16 22 29 47 49 47 49 47 49 13 19 25 13 19 25 13 19 25 13 19 25 44 45 44 45 44 45 32 36 40 32 36 40 32 36 40 32 36 40 44 45 44 45 44 45 44 45 47 49 47 49 47 49 47 49 5 16 5 16 6 48 6 48 7 8 7 8 11 17 18 11 17 18 7 9 7 9 6 10 6 10 5 10 5 10 3 17 18 3 17 18 3 17 18 19 23 24 19 23 24 19 23 24 30 31 40 30 31 40 30 31 40 14 15 32 14 15 32 14 15 32 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 11 23 24 11 23 24 11 23 24 35 41 42 35 41 42 35 41 42 1 36 40 1 36 40 1 36 40 37 38 39 37 38 39 37 38 39 29 41 42 29 41 42 29 41 42 -5.2277 162.1776 -86.3117 81.0936 91.5853 -101.0094 175.882 -16.7127 -91.7964 144.0695 23.7821 66.7175 -57.4167 -177.7041 24.385 -99.0136 141.4589 116.7154 -6.6832 -126.2107 -161.2542 75.3472 -44.1803 -63.1128 173.4886 53.9611 54.8624 -55.9016 -68.0608 -178.8248 172.199 61.435 -176.6689 60.9685 -60.0305 107.5058 -14.8568 -135.8558 30.6891 -91.6735 147.3275 -73.6795 163.958 42.9589 31.5603 144.6399 -90.4911 22.5885 148.8282 -98.0922 -92.2218 150.1075 30.1753 -8.6946 -126.3654 113.7024 173.5281 55.8573 -64.0749 86.5463 -31.1244 -151.0566 -151.957 -38.2847 -76.1351 37.5371 0.3329 114.0052 105.048 -141.2797 30.4186 -80.4865 -61.4875 -172.3926 -143.369 105.7259 118.2952 7.3901 168.1346 -15.5579 -0.8002 175.5073 -166.7802 13.496 0.173 -179.5508 0.8186 -179.4211 -175.2305 4.5299 38.5714 -79.499 163.462 -145.1573 96.7723 -20.2667 0.4133 -179.8357 -179.872 -0.1211 -0.1947 179.8652 -179.9517 0.1081 -0.38 179.5605 179.8751 -0.1844 -40.7812 77.2088 -165.095 81.0886 -160.9214 -43.2252 -152.9577 -34.9678 82.7284 27.1915 -96.1596 148.116 -94.1162 142.5327 26.8083 140.8841 17.533 -98.1914 -65.9468 176.7963 53.8098 50.0367 -67.2202 169.7933 176.1285 58.8716 -64.1149 -173.5495 69.8245 -50.7192 -56.2933 -172.9193 66.5371 65.5113 -51.1147 -171.6584 -85.3722 158.2834 34.8312 159.9879 43.6436 -79.8087 38.7673 -77.5771 158.9706 64.6299 -175.3071 -55.3695 178.5773 -61.3597 58.5779 -55.7686 64.2944 -175.768 168.3236 -75.4742 46.7122 -67.8362 48.3659 170.5523 49.9206 166.1228 -71.6909 -43.137 78.4419 -164.9605 75.5702 -162.851 -46.2534 -167.5654 -45.9866 70.611 -29.8494 -150.4511 92.957 87.8745 -32.7271 -149.3191 -153.6868 85.7116 -30.8804 -15.6024 99.0937 -136.5333 -136.4382 -21.7421 102.6309 107.0773 -138.2266 -13.8536 60.8662 -179.056 -58.3667 -56.0945 63.9834 -175.3274 179.375 -60.5471 60.1421 -9.8257 109.8941 -133.4577 110.7615 -129.5187 -12.8704 -125.8089 -6.0891 110.5591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00044 0.00058 0.00173 0.00190 0.00267 0.00312 0.00342 0.00433 0.00649 0.00654 0.00791 0.00831 0.00942 0.01035 0.01113 0.01417 0.01556 0.01640 0.01682 0.01729 0.01739 0.01953 0.01988 0.02198 0.02223 0.02369 0.02424 0.02567 0.02656 0.02700 0.02800 0.02909 0.03034 0.03097 0.03296 0.03419 0.03661 0.03736 0.03810 0.03877 0.03954 0.04001 0.04084 0.04171 0.04211 0.04325 0.04517 0.04709 0.04781 0.04881 0.04913 0.04955 0.05013 0.05072 0.05313 0.05458 0.05804 0.06127 0.06542 0.06877 0.07194 0.07356 0.07412 0.07510 0.07646 0.07733 0.07826 0.08104 0.08303 0.08618 0.08695 0.09353 0.09918 0.10284 0.10403 0.10826 0.10911 0.11354 0.11418 0.12175 0.13079 0.13138 0.14323 0.15578 0.15880 0.16417 0.17405 0.17571 0.18030 0.18102 0.18317 0.18790 0.19360 0.22644 0.23217 0.24365 0.25048 0.25508 0.25618 0.26361 0.26484 0.27112 0.27346 0.28353 0.29299 0.29885 0.31792 0.32134 0.32624 0.32926 0.33052 0.33272 0.33357 0.33468 0.33674 0.33752 0.33854 0.34089 0.34109 0.34356 0.34378 0.34481 0.34593 0.34614 0.34754 0.35117 0.35303 0.35362 0.35740 0.36715 0.36903 0.37245 0.39454 0.44406 0.47215 0.49710 0.51042 0.51359 0.51833 0.52064 0.56582 Angle between quadratic step and forces= 69.56 degrees. 1 2 0.00028031 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 4.36883 4.21461 4.21846 4.30140 4.29923 4.22921 2.56495 2.49774 2.63204 2.85150 2.62180 2.57032 2.64345 2.04854 2.63435 2.04610 2.04981 2.79856 2.82185 2.81365 2.80899 2.81187 2.80012 2.07977 2.06820 2.88129 2.07162 2.07148 2.06557 2.07775 2.90063 2.05713 2.07214 2.06241 2.07805 2.06430 2.06535 2.07611 2.91400 2.07301 2.05933 2.83141 2.80209 2.82471 2.06462 2.07669 2.06393 2.06591 2.06716 1.83549 1.83628 1.83714 1.83746 1.32668 1.57363 1.55563 1.79511 1.42052 1.32054 1.68246 1.40008 1.70297 1.73549 1.83880 1.47716 1.97326 2.24332 2.04701 2.12380 2.01818 2.13931 2.20364 2.00773 2.07180 2.07859 2.09079 2.11380 2.02480 2.10975 2.14863 2.08842 2.10209 2.09267 1.89967 1.91687 1.79513 1.96115 1.92634 1.95686 1.80160 1.88161 1.98951 2.01103 1.88153 1.90037 1.93234 1.84978 1.98207 1.88134 1.90013 1.91529 1.96118 1.87458 1.92516 1.87695 1.94342 1.87867 1.85434 1.93203 1.99698 1.87515 1.90088 1.90015 1.97043 1.88520 1.91711 1.94046 1.88940 1.85802 1.91579 1.93749 1.91010 1.89530 1.90831 1.89651 1.85415 1.93930 1.95572 1.88545 1.91418 1.91290 1.89225 1.92239 1.96392 1.85927 1.91595 1.90712 1.89898 1.83647 1.90929 1.91723 1.95128 1.94653 1.90492 1.94075 1.91456 1.89954 1.90057 1.90302 1.96204 1.88187 1.93509 1.90847 1.90935 1.86412 1.93873 1.86622 1.82728 1.84023 1.84955 1.83115 2.64722 3.12179 3.12925 3.24002 3.12222 3.17830 -0.09124 2.83053 -1.50642 1.41535 1.59846 -1.76295 3.06972 -0.29169 -1.60215 2.51449 0.41508 1.16444 -1.00211 -3.10152 0.42560 -1.72811 2.46892 2.03707 -0.11664 -2.20279 -2.81442 1.31506 -0.77109 -1.10153 3.02795 0.94180 0.95753 -0.97567 -1.18789 -3.12108 3.00544 1.07224 -3.08345 1.06410 -1.04773 1.87633 -0.25930 -2.37113 0.53563 -1.60000 2.57135 -1.28595 2.86161 0.74978 0.55083 2.52444 -1.57937 0.39424 2.59754 -1.71203 -1.60957 2.61987 0.52666 -0.15175 -2.20549 1.98448 3.02864 0.97489 -1.11832 1.51052 -0.54322 -2.63644 -2.65215 -0.66819 -1.32881 0.65515 0.00581 1.98977 1.83343 -2.46580 0.53090 -1.40475 -1.07316 -3.00882 -2.50226 1.84527 2.06464 0.12898 2.93450 -0.27154 -0.01397 3.06318 -2.91086 0.23555 0.00302 -3.13375 0.01429 -3.13149 -3.05835 0.07906 0.67320 -1.38752 2.85295 -2.53347 1.68900 -0.35372 0.00721 -3.13873 -3.13936 -0.00211 -0.00340 3.13924 -3.14075 0.00189 -0.00663 3.13392 3.13941 -0.00322 -0.71177 1.34755 -2.88145 1.41526 -2.80861 -0.75442 -2.66962 -0.61030 1.44388 0.47458 -1.67830 2.58511 -1.64264 2.48767 0.46789 2.45889 0.30601 -1.71376 -1.15099 3.08568 0.93916 0.87330 -1.17321 2.96345 3.07402 1.02750 -1.11902 -3.02901 1.21867 -0.88522 -0.98250 -3.01801 1.16129 1.14339 -0.89212 -2.99600 -1.49003 2.76257 0.60792 2.79232 0.76172 -1.39293 0.67662 -1.35398 2.77456 1.12801 -3.05969 -0.96638 3.11676 -1.07093 1.02238 -0.97335 1.12215 -3.06773 2.93780 -1.31727 0.81528 -1.18397 0.84414 2.97670 0.87128 2.89939 -1.25124 -0.75288 1.36907 -2.87910 1.31895 -2.84229 -0.80727 -2.92457 -0.80262 1.23240 -0.52097 -2.62587 1.62241 1.53370 -0.57120 -2.60611 -2.68234 1.49595 -0.53896 -0.27231 1.72951 -2.38296 -2.38130 -0.37947 1.79125 1.86885 -2.41251 -0.24179 1.06232 -3.12512 -1.01869 -0.97903 1.11672 -3.06004 3.13068 -1.05675 1.04968 -0.17149 1.91801 -2.32928 1.93315 -2.26053 -0.22463 -2.19578 -0.10628 1.92962 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 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0.00009 0.00009 0.00007 -0.00009 -0.00010 -0.00010 -0.00012 -0.00013 -0.00013 -0.00024 -0.00026 -0.00026 -0.00019 -0.00017 -0.00016 -0.00018 -0.00016 -0.00015 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 -0.00009 0.00004 0.00004 -0.00001 -0.00009 -0.00009 -0.00013 0.00022 0.00025 0.00023 0.00020 0.00023 0.00021 0.00019 0.00023 0.00021 0.00025 0.00031 0.00029 0.00028 0.00033 0.00032 0.00027 0.00032 0.00031 -0.00010 -0.00007 -0.00005 -0.00012 -0.00010 -0.00008 -0.00012 -0.00010 -0.00008 -0.00024 -0.00006 -0.00006 -0.00024 -0.00006 -0.00006 -0.00026 -0.00007 -0.00007 -0.00002 -0.00002 -0.00001 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 0.00005 0.00001 0.00002 -0.00007 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 4.36926 4.21436 4.21857 4.30171 4.29838 4.22972 2.56493 2.49772 2.63204 2.85149 2.62180 2.57035 2.64345 2.04854 2.63436 2.04610 2.04981 2.79856 2.82187 2.81363 2.80901 2.81187 2.80013 2.07977 2.06820 2.88123 2.07161 2.07149 2.06557 2.07775 2.90065 2.05713 2.07215 2.06241 2.07805 2.06429 2.06537 2.07612 2.91397 2.07301 2.05932 2.83143 2.80208 2.82470 2.06462 2.07669 2.06393 2.06591 2.06717 1.83550 1.83629 1.83714 1.83745 1.32669 1.57345 1.55568 1.79498 1.42055 1.32056 1.68260 1.40001 1.70274 1.73575 1.83887 1.47722 1.97309 2.24347 2.04703 2.12380 2.01819 2.13932 2.20364 2.00771 2.07182 2.07858 2.09080 2.11379 2.02478 2.10976 2.14863 2.08843 2.10209 2.09267 1.89961 1.91694 1.79508 1.96113 1.92633 1.95693 1.80163 1.88159 1.98965 2.01098 1.88148 1.90033 1.93233 1.84981 1.98206 1.88134 1.90013 1.91528 1.96118 1.87462 1.92513 1.87695 1.94341 1.87868 1.85434 1.93200 1.99702 1.87514 1.90089 1.90015 1.97047 1.88520 1.91708 1.94048 1.88937 1.85802 1.91583 1.93747 1.91011 1.89529 1.90832 1.89648 1.85412 1.93930 1.95576 1.88547 1.91416 1.91289 1.89227 1.92240 1.96388 1.85928 1.91595 1.90711 1.89897 1.83665 1.90916 1.91721 1.95128 1.94655 1.90492 1.94075 1.91457 1.89954 1.90056 1.90302 1.96205 1.88184 1.93509 1.90846 1.90938 1.86411 1.93855 1.86653 1.82729 1.84002 1.84972 1.83114 2.64725 3.12167 3.12913 3.24028 3.12201 3.17810 -0.09142 2.83029 -1.50667 1.41504 1.59842 -1.76306 3.06975 -0.29172 -1.60220 2.51445 0.41495 1.16408 -1.00246 -3.10196 0.42587 -1.72783 2.46912 2.03715 -0.11655 -2.20278 -2.81441 1.31508 -0.77116 -1.10128 3.02821 0.94198 0.95773 -0.97542 -1.18760 -3.12075 3.00562 1.07247 -3.08345 1.06416 -1.04770 1.87630 -0.25927 -2.37113 0.53557 -1.60000 2.57132 -1.28610 2.86151 0.74965 0.55024 2.52399 -1.57996 0.39380 2.59695 -1.71248 -1.60945 2.61994 0.52668 -0.15159 -2.20539 1.98455 3.02868 0.97488 -1.11838 1.51041 -0.54339 -2.63664 -2.65274 -0.66870 -1.32940 0.65465 0.00529 1.98933 1.83297 -2.46616 0.53082 -1.40481 -1.07299 -3.00862 -2.50198 1.84558 2.06463 0.12901 2.93448 -0.27150 -0.01396 3.06325 -2.91075 0.23573 0.00305 -3.13365 0.01425 -3.13153 -3.05845 0.07895 0.67344 -1.38729 2.85316 -2.53316 1.68929 -0.35345 0.00717 -3.13875 -3.13947 -0.00220 -0.00338 3.13925 -3.14072 0.00190 -0.00662 3.13395 3.13941 -0.00321 -0.71215 1.34721 -2.88178 1.41491 -2.80891 -0.75472 -2.66990 -0.61054 1.44366 0.47438 -1.67856 2.58487 -1.64279 2.48745 0.46770 2.45871 0.30577 -1.71398 -1.15081 3.08585 0.93931 0.87337 -1.17315 2.96350 3.07411 1.02759 -1.11895 -3.02910 1.21857 -0.88532 -0.98262 -3.01814 1.16116 1.14314 -0.89238 -2.99626 -1.49021 2.76240 0.60776 2.79214 0.76156 -1.39308 0.67657 -1.35400 2.77454 1.12796 -3.05973 -0.96647 3.11680 -1.07089 1.02237 -0.97343 1.12206 -3.06786 2.93802 -1.31702 0.81551 -1.18377 0.84438 2.97691 0.87147 2.89962 -1.25104 -0.75263 1.36938 -2.87881 1.31923 -2.84195 -0.80695 -2.92430 -0.80229 1.23271 -0.52107 -2.62594 1.62235 1.53358 -0.57130 -2.60619 -2.68246 1.49585 -0.53904 -0.27255 1.72946 -2.38301 -2.38154 -0.37953 1.79119 1.86859 -2.41258 -0.24187 1.06229 -3.12513 -1.01870 -0.97912 1.11664 -3.06011 3.13061 -1.05682 1.04961 -0.17144 1.91802 -2.32926 1.93309 -2.26063 -0.22473 -2.19587 -0.10640 1.92950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001510 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.335952e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 29 29 29 32 32 32 35 35 36 36 36 40 40 43 43 46 46 2 11 12 35 43 46 3 4 5 16 6 48 7 8 7 9 10 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 30 31 40 33 34 35 36 40 37 38 39 41 42 44 45 47 49 2.3119 2.2303 2.2323 2.2762 2.2751 2.238 1.3573 1.3217 1.3928 1.5089 1.3874 1.3602 1.3989 1.084 1.394 1.0827 1.0847 1.4809 1.4933 1.4889 1.4865 1.488 1.4818 1.1006 1.0944 1.5247 1.0963 1.0962 1.0931 1.0995 1.5349 1.0886 1.0965 1.0914 1.0997 1.0924 1.0929 1.0986 1.542 1.097 1.0897 1.4983 1.4828 1.4948 1.0925 1.0989 1.0922 1.0932 1.0939 0.9713 0.9717 0.9722 0.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 2 2 2 2 11 11 11 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 1 44 1 1 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 43 43 43 46 46 46 11 12 43 46 12 35 43 35 46 43 46 46 3 4 4 5 16 16 6 48 48 7 8 8 7 9 9 6 10 10 16 22 29 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 44 45 45 47 49 49 76.0134 90.1621 89.131 102.8522 81.3901 75.6613 96.3979 80.2185 97.5731 99.4361 105.3555 84.6349 113.0595 128.533 117.2852 121.6851 115.6332 122.5734 126.2591 115.0347 118.7056 119.0944 119.7932 121.112 116.0124 120.8795 123.1076 119.6578 120.4412 119.901 108.8433 109.8284 102.8535 112.3656 110.3713 112.1199 103.2241 107.8082 113.9903 115.2236 107.8036 108.8833 110.7148 105.9845 113.5643 107.793 108.8693 109.7379 112.3676 107.4053 110.3036 107.5413 111.3497 107.6399 106.246 110.697 114.4186 107.4381 108.9126 108.8707 112.8972 108.0137 109.8424 111.1802 108.2546 106.4568 109.7667 111.0099 109.4409 108.5929 109.3381 108.662 106.2352 111.1137 112.0545 108.0283 109.6746 109.6011 108.4179 110.1447 112.5241 106.5281 109.7759 109.2697 108.8038 105.2221 109.3945 109.8495 111.8002 111.5282 109.1439 111.1966 109.6963 108.8356 108.8949 109.0352 112.4167 107.8233 110.8723 109.3472 109.3979 106.8059 111.0809 106.9263 104.6957 105.4377 105.9716 104.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A109 A110 A111 A112 A113 2 11 12 2 11 1 1 1 1 1 35 46 43 35 46 11 2 2 11 2 -1 -1 -1 -2 -2 151.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8657 179.2931 185.6392 178.8903 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 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 11 11 12 12 43 43 46 46 3 3 3 4 4 4 2 2 2 12 12 12 35 35 35 43 43 43 16 16 22 22 29 29 2 2 2 11 11 11 35 35 35 46 46 46 13 13 19 19 25 25 11 11 11 12 12 12 43 43 43 46 46 46 2 2 11 11 35 35 46 46 2 2 12 12 35 35 43 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 48 48 3 3 8 8 4 4 9 9 1 1 1 22 22 22 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 2 2 2 2 35 35 35 35 35 35 11 11 11 11 11 11 11 11 11 11 11 11 46 46 46 46 46 46 12 12 12 12 12 12 12 12 12 12 12 12 43 43 43 43 43 43 35 35 35 35 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 46 46 46 46 46 46 46 46 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 4 3 4 3 4 3 4 32 36 40 32 36 40 16 22 29 16 22 29 16 22 29 16 22 29 47 49 47 49 47 49 13 19 25 13 19 25 13 19 25 13 19 25 44 45 44 45 44 45 32 36 40 32 36 40 32 36 40 32 36 40 44 45 44 45 44 45 44 45 47 49 47 49 47 49 47 49 5 16 5 16 6 48 6 48 7 8 7 8 11 17 18 11 17 18 7 9 7 9 6 10 6 10 5 10 5 10 3 17 18 3 17 18 3 17 18 19 23 24 19 23 24 19 23 24 30 31 40 30 31 40 30 31 40 14 15 32 14 15 32 14 15 32 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 11 23 24 11 23 24 11 23 24 35 41 42 35 41 42 35 41 42 1 36 40 1 36 40 1 36 40 37 38 39 37 38 39 37 38 39 29 41 42 29 41 42 29 41 -5.2277 162.1776 -86.3117 81.0936 91.5853 -101.0094 175.882 -16.7127 -91.7964 144.0695 23.7821 66.7175 -57.4167 -177.7041 24.385 -99.0136 141.4589 116.7154 -6.6832 -126.2107 -161.2542 75.3472 -44.1803 -63.1128 173.4886 53.9611 54.8624 -55.9016 -68.0608 -178.8248 172.199 61.435 -176.6689 60.9685 -60.0305 107.5058 -14.8568 -135.8558 30.6891 -91.6735 147.3275 -73.6795 163.958 42.9589 31.5603 144.6399 -90.4911 22.5885 148.8282 -98.0922 -92.2218 150.1075 30.1753 -8.6946 -126.3654 113.7024 173.5281 55.8573 -64.0749 86.5463 -31.1244 -151.0566 -151.957 -38.2847 -76.1351 37.5371 0.3329 114.0052 105.048 -141.2797 30.4186 -80.4865 -61.4875 -172.3926 -143.369 105.7259 118.2952 7.3901 168.1346 -15.5579 -0.8002 175.5073 -166.7802 13.496 0.173 -179.5508 0.8186 -179.4211 -175.2305 4.5299 38.5714 -79.499 163.462 -145.1573 96.7723 -20.2667 0.4133 -179.8357 -179.872 -0.1211 -0.1947 179.8652 -179.9517 0.1081 -0.38 179.5605 179.8751 -0.1844 -40.7812 77.2088 -165.095 81.0886 -160.9214 -43.2252 -152.9577 -34.9678 82.7284 27.1915 -96.1596 148.116 -94.1162 142.5327 26.8083 140.8841 17.533 -98.1914 -65.9468 176.7963 53.8098 50.0367 -67.2202 169.7933 176.1285 58.8716 -64.1149 -173.5495 69.8245 -50.7192 -56.2933 -172.9193 66.5371 65.5113 -51.1147 -171.6584 -85.3722 158.2834 34.8312 159.9879 43.6436 -79.8087 38.7673 -77.5771 158.9706 64.6299 -175.3071 -55.3695 178.5773 -61.3597 58.5779 -55.7686 64.2944 -175.768 168.3236 -75.4742 46.7122 -67.8362 48.3659 170.5523 49.9206 166.1228 -71.6909 -43.137 78.4419 -164.9605 75.5702 -162.851 -46.2534 -167.5654 -45.9866 70.611 -29.8494 -150.4511 92.957 87.8745 -32.7271 -149.3191 -153.6868 85.7116 -30.8804 -15.6024 99.0937 -136.5333 -136.4382 -21.7421 102.6309 107.0773 -138.2266 -13.8536 60.8662 -179.056 -58.3667 -56.0945 63.9834 -175.3274 179.375 -60.5471 60.1421 -9.8257 109.8941 -133.4577 110.7615 -129.5187 -12.8704 -125.8089 -6.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.311885 0.000000 3.105688 1.357312 0.000000 3.301372 1.321748 2.287825 0.000000 4.453166 2.401707 1.392817 2.694875 0.000000 4.614737 2.416823 2.765914 1.387397 2.414535 0.000000 5.068539 2.786801 2.406551 2.358953 1.398852 1.394039 0.000000 5.220366 3.374138 2.148373 3.778385 1.084041 3.404943 2.167725 0.000000 5.441468 3.377124 3.847151 2.153876 3.416862 1.082749 2.182795 4.332473 0.000000 6.148540 3.871506 3.395055 3.354357 2.161232 2.151173 1.084711 2.508573 2.526405 0.000000 2.230273 2.797591 2.484126 4.093101 3.722574 5.019065 4.843063 4.061823 6.051826 5.807646 0.000000 2.232314 3.218267 3.782297 3.899643 4.833183 4.951566 5.338787 5.521503 5.685769 6.304156 2.909753 0.000000 2.951428 4.557283 5.139064 5.264980 6.264101 6.388929 6.819105 6.900690 7.079539 7.790217 3.726521 1.486454 0.000000 3.990346 5.356789 5.836062 5.980996 6.834149 6.981392 7.355911 7.405773 7.626849 8.256143 4.481112 2.139653 1.100567 0.000000 3.087944 4.802261 5.621237 5.344939 6.770701 6.544172 7.175581 7.519508 7.124726 8.168778 4.422034 2.074452 1.094446 1.773473 0.000000 3.049727 2.427197 1.508948 3.641504 2.545560 4.270794 3.812410 2.765057 5.350211 4.700580 1.480936 3.905775 4.999961 5.722494 5.630763 0.000000 3.313650 2.828638 2.113843 4.003800 3.074517 4.667986 4.264870 3.268194 5.716130 5.134207 2.091306 4.668811 5.658466 6.487164 6.180549 1.096254 0.000000 4.052695 3.331603 2.150919 4.427583 2.671311 4.809277 4.059767 2.453293 5.885319 4.771752 2.139345 4.555217 5.621864 6.203579 6.378956 1.096182 1.769660 0.000000 3.037932 3.380852 3.389417 4.187399 4.236371 4.955889 4.954353 4.687995 5.802878 5.815757 2.523784 1.487979 2.511725 2.762800 3.405251 3.346148 4.321077 3.666538 0.000000 3.375124 2.941542 2.854190 3.538589 3.434770 4.081976 4.011877 3.931522 4.907860 4.813164 2.890438 2.078191 3.384211 3.622445 4.118634 3.227642 4.261680 3.493418 1.093053 0.000000 4.023268 4.445832 4.398330 5.152413 5.097004 5.817212 5.770809 5.440117 6.597349 6.537145 3.446523 2.139956 2.676685 2.472607 3.654843 4.302935 5.304276 4.447280 1.099500 1.767476 0.000000 3.076249 3.568903 3.184216 4.691303 4.146446 5.470494 5.214073 4.365544 6.458711 6.081806 1.493261 2.541362 3.269868 3.692213 4.216961 2.471024 3.374932 2.624586 1.534945 2.153705 2.157930 0.000000 3.553752 4.518356 4.209066 5.669558 5.209279 6.524067 6.299854 5.370323 7.501291 7.166825 2.102434 2.963735 3.185251 3.505279 4.197566 3.305502 4.045287 3.396894 2.179104 3.052123 2.421006 1.088586 0.000000 4.001920 3.981262 3.243216 5.037136 3.887935 5.569522 5.047516 3.850432 6.575247 5.779283 2.131614 3.444275 4.266243 4.543755 5.239232 2.513543 3.491043 2.202294 2.147758 2.376866 2.537404 1.096527 1.750343 0.000000 3.141429 3.481902 4.263914 3.643272 5.056967 4.541393 5.175725 5.870218 5.038683 6.055656 4.151389 1.481758 2.398342 2.696174 2.501060 4.840261 5.620910 5.490196 2.415955 2.437341 2.820362 3.787860 4.336983 4.497267 0.000000 3.320919 2.893257 3.646576 2.807914 4.234882 3.529759 4.182407 5.098179 4.005760 5.022128 4.164750 2.116727 3.358383 3.696056 3.513972 4.514507 5.310368 5.134762 2.617324 2.167823 3.178766 3.920018 4.688249 4.446085 1.091379 0.000000 4.139456 4.457546 5.083853 4.566490 5.740425 5.286250 5.830827 6.462233 5.708989 6.607848 4.883726 2.138514 2.663707 2.490979 2.858321 5.614405 6.484852 6.124403 2.709324 2.762951 2.672595 4.213768 4.647910 4.817734 1.099656 1.779230 0.000000 3.226697 3.839228 4.860312 3.857202 5.727138 4.876675 5.731792 6.628734 5.246099 6.639480 4.737450 2.113381 2.614043 3.041449 2.231876 5.465647 6.103441 6.243382 3.369038 3.464370 3.802959 4.604151 5.073980 5.416979 1.092379 1.781565 1.780813 0.000000 2.944220 4.030487 3.740011 5.347867 4.955541 6.333093 6.143359 5.160656 7.365365 7.092377 1.488918 3.965485 4.341945 5.129501 4.988277 2.438274 2.465125 2.895124 3.735890 4.299588 4.487282 2.474083 2.442498 3.042661 5.343089 5.514324 6.057914 5.792829 0.000000 3.035803 3.985357 3.769213 5.266773 4.988325 6.266232 6.125734 5.239150 7.277619 7.081777 2.078775 4.576455 5.029973 5.928076 5.509663 2.548180 2.102697 3.163032 4.525482 4.950516 5.389957 3.386114 3.507790 3.902918 5.846424 5.925319 6.683108 6.172142 1.092936 0.000000 3.987054 4.793223 4.227869 6.110344 5.258568 6.951904 6.559920 5.237727 8.016626 7.418298 2.145309 4.736680 5.097031 5.743494 5.859694 2.763486 2.806005 2.800162 4.209596 4.745251 4.814108 2.736011 2.555359 2.956876 6.125676 6.259093 6.740020 6.686818 1.098633 1.773338 0.000000 3.102362 5.063309 5.452286 6.028306 6.695201 7.209152 7.486448 7.203111 8.019483 8.488704 3.433430 2.519209 1.524712 2.149742 2.156310 4.890929 5.389101 5.459713 3.117785 4.146278 3.321655 3.142863 2.647747 4.178096 3.787200 4.614352 4.132984 3.998907 3.512680 4.257300 4.191776 0.000000 3.963392 6.049892 6.515444 6.961151 7.774494 8.181556 8.531933 8.297065 8.945763 9.542190 4.477542 3.434546 2.141268 2.512086 2.405313 5.943152 6.371001 6.517817 4.140928 5.171774 4.204646 4.208503 3.601141 5.214597 4.519710 5.449579 4.758826 4.555459 4.364707 5.040859 5.005313 1.096988 0.000000 3.703976 5.394949 5.525455 6.438004 6.680676 7.505851 7.593458 7.038585 8.377153 8.540777 3.351656 2.902622 2.157951 2.409323 3.050481 4.797509 5.384754 5.157574 2.960880 4.048041 2.955504 2.719839 1.937220 3.611331 4.242250 4.985064 4.445387 4.681852 3.369455 4.303625 3.783553 1.089748 1.752457 0.000000 2.276203 4.443258 4.850967 5.528407 6.204861 6.785998 7.060736 6.733987 7.648368 8.109350 2.764194 2.904794 2.513955 3.445114 2.858917 4.157168 4.388788 4.881220 3.537977 4.404747 4.121039 3.160953 2.864905 4.211654 4.239047 4.849839 4.896437 4.348827 2.523912 3.002245 3.420212 1.498320 2.135550 2.123724 0.000000 3.025257 5.321569 5.936133 6.279533 7.322360 7.624605 8.071687 7.932217 8.398967 9.147777 4.067236 3.980720 3.352089 4.280244 3.231553 5.330613 5.352216 6.150489 4.892135 5.710574 5.457835 4.633015 4.326473 5.681951 5.081769 5.756151 5.772787 4.882785 3.624407 3.763733 4.533830 2.439760 2.442774 3.274113 1.482802 0.000000 3.103122 5.372511 6.188757 6.146786 7.546253 7.516503 8.130336 8.263500 8.184948 9.208060 4.602459 3.830368 3.098135 4.011949 2.633391 5.831014 5.932422 6.715754 4.998709 5.762859 5.531047 5.068550 4.867543 6.156992 4.670289 5.419372 5.339709 4.268138 4.453952 4.597091 5.423028 2.636362 2.507466 3.661547 2.110667 1.092548 0.000000 4.063646 6.351018 6.873168 7.345006 8.253442 8.676428 9.069391 8.793763 9.467385 10.137045 4.805056 4.768287 3.901185 4.655961 3.835101 6.131268 6.147608 6.852269 5.572282 6.486403 5.989833 5.220369 4.703320 6.234000 5.912170 6.666263 6.481944 5.738786 4.143093 4.361072 4.883262 2.734232 2.358720 3.403233 2.141197 1.098937 1.782298 0.000000 3.083448 5.233571 5.848369 6.194181 7.237224 7.538959 7.985902 7.849941 8.315104 9.063052 4.164332 4.573930 4.221680 5.223497 4.072664 5.225859 5.029082 6.105816 5.441692 6.142157 6.148800 5.039216 4.856805 6.029933 5.637558 6.162389 6.453921 5.404930 3.580846 3.395503 4.521599 3.391195 3.520045 4.142820 2.117364 1.092187 1.777462 1.784223 0.000000 3.110486 4.887876 4.914148 6.134573 6.211696 7.275693 7.287816 6.525304 8.242839 8.287043 2.513744 3.879309 3.701835 4.472189 4.264668 3.814408 3.910422 4.324211 3.994016 4.831625 4.552066 3.024565 2.534859 3.856005 5.326665 5.786492 5.950985 5.622484 1.542022 2.169600 2.172895 2.478466 3.081727 2.456618 1.494773 2.461654 3.402819 2.735070 2.706367 0.000000 3.742694 5.577837 5.646583 6.812306 6.958556 7.989677 8.033841 7.265368 8.944348 9.041567 3.379206 4.831654 4.561894 5.368299 4.962609 4.506719 4.356546 5.040390 5.062322 5.868286 5.638522 4.080039 3.595879 4.855741 6.234000 6.697274 6.907966 6.408321 2.145919 2.319149 2.652200 3.263434 3.604885 3.359233 2.124207 2.429453 3.507574 2.479320 2.374207 1.093233 0.000000 3.943926 5.628650 5.532208 6.871034 6.745211 7.947418 7.869933 6.955293 8.926061 8.825687 3.049392 4.183446 3.815396 4.349986 4.533229 4.377909 4.625881 4.673664 4.078092 5.018666 4.386758 3.065003 2.234126 3.784474 5.657692 6.193358 6.105572 6.057038 2.185500 3.033455 2.364646 2.455843 2.941123 2.010433 2.125343 3.120489 4.004854 3.098668 3.586312 1.093894 1.755931 0.000000 2.275054 3.218872 3.844752 4.093517 5.099992 5.307571 5.721657 5.791430 6.092092 6.757295 3.358692 4.506524 5.067313 6.149198 5.039404 3.603329 3.115004 4.645928 5.135974 5.345824 6.163359 4.726279 5.132262 5.467104 5.300105 5.295564 6.351453 5.201247 3.358769 2.665094 4.341491 4.815034 5.478831 5.400064 3.472027 3.565394 3.878601 4.531815 2.871838 3.761970 3.803235 4.840934 0.000000 2.776497 4.070356 4.560122 5.027875 5.845808 6.242052 6.581448 6.440862 7.051155 7.611927 3.608993 4.937069 5.268074 6.348035 5.258680 4.035815 3.469618 4.996829 5.546410 5.905358 6.510490 4.965769 5.181492 5.735960 5.888665 6.010823 6.892928 5.784722 3.195025 2.416308 4.131846 4.742584 5.289278 5.304081 3.283116 3.163023 3.670325 3.990609 2.293162 3.379973 3.166360 4.471926 0.971302 0.000000 2.721647 3.033020 3.379433 3.957624 4.533521 5.011038 5.237976 5.134432 5.855707 6.225066 3.222622 4.864962 5.605830 6.648685 5.713733 3.088891 2.400178 4.075370 5.244847 5.330821 6.306624 4.682577 5.189718 5.255733 5.668887 5.512227 6.714116 5.712795 3.260455 2.435508 4.101791 5.349215 6.113587 5.785102 4.024424 4.340769 4.752300 5.262620 3.667469 4.035901 4.115130 5.077992 0.971719 1.538356 0.000000 2.238002 3.557422 4.787572 3.835092 5.956747 5.189968 6.121249 6.906192 5.659433 7.164399 4.467858 3.362844 3.665078 4.647190 3.068384 5.134653 5.257337 6.181440 4.675892 4.909523 5.497864 5.159408 5.554086 6.112632 3.486202 3.780868 4.471379 2.837955 5.031391 4.935527 6.117137 4.187468 4.637480 5.126345 3.589944 3.468959 2.876002 4.506099 3.464764 4.826552 5.194932 5.663937 3.038483 3.559188 3.818076 0.000000 2.666850 3.373715 4.693879 3.330787 5.710092 4.604599 5.669622 6.722089 4.944576 6.665214 4.807057 3.403631 3.932036 4.802435 3.339007 5.312521 5.532300 6.332042 4.688469 4.735047 5.493879 5.386995 5.912641 6.262313 3.129210 3.256154 4.109577 2.400638 5.597342 5.540941 6.652269 4.735649 5.250170 5.618609 4.313278 4.367140 3.743548 5.399187 4.415675 5.539641 6.011598 6.332244 3.638407 4.307051 4.277177 0.972173 0.000000 3.405024 2.262424 3.506432 1.360156 4.054464 2.363822 3.607696 5.137483 2.609757 4.504665 4.835808 4.041829 5.199597 5.948635 4.998732 4.684970 4.958343 5.582702 4.752646 4.271953 5.663826 5.441952 6.304707 5.980266 3.524968 2.873590 4.485174 3.344136 5.973135 5.850303 6.872423 6.087645 6.879888 6.695026 5.617428 6.099442 5.752181 7.185086 6.019249 6.487801 7.089111 7.277861 4.152990 5.085195 4.288372 3.076344 2.359756 0.000000 2.674259 3.791693 5.011561 4.030276 6.163557 5.359020 6.305806 7.113106 5.798474 7.338458 4.833359 4.208314 4.550820 5.568255 3.983593 5.343659 5.272062 6.429562 5.424573 5.605715 6.315639 5.737469 6.150405 6.654111 4.380879 4.546486 5.398188 3.758578 5.255150 4.954554 6.347170 4.892072 5.317208 5.817443 4.057770 3.749438 3.264994 4.780364 3.458554 5.140955 5.345847 6.080498 2.657422 3.182763 3.462897 0.972343 1.541834 3.241244 0.000000 C14H27FFeN4O2(2+,5) 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 0 331.0188031999998 AuxInfo=1/0/N:25,36,7,5,6,13,32,19,40,22,29,16,3,4,48,2,12,35,11;1;43;46/E:(1,2)(6,7)(8,9)(10,11)(17,18);;;/CRV:3.3,4.3,5.3,13.3,14.3,16.2;;;/rA:49FeN2C3C3C3C3C3HHHNNCHHCHHCHHCHHCHHHCHHCHHNCHHHCHHOHHOHFH/rB:;s2;s2;s3;s4;s5s6;s5;s6;s7;;;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s32;s35;s36;s36;s36;s29s35;s40;s40;;s43;s43;;s46;s4;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080487 0.2353031 0.2193251 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= 16471 NPrTT= 77110 LenC2= 15091 LenP2D= 44921. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 486 RedAO= T EigKep= 2.08D-04 NBF= 486 NBsUse= 486 1.00D-06 EigRej= -1.00D+00 NBFU= 486 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= 507 507 508 508 508 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1142.35694676985 -1142.35694677 1 6.0067 1.082565779134e+03 -7.493146303259e+03 2.828085729466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 816691 IEndB= 816691 NGot= 13421772800 MDV= 13421222990 LenX= 13421222990 LenY= 13420960334 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. 6.0067 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421771334 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.07D-14 1.00D-09 XBig12= 4.50D+02 6.39D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 7.07D-14 1.00D-09 XBig12= 6.76D+01 1.41D+00. 147 vectors produced by pass 2 Test12= 7.07D-14 1.00D-09 XBig12= 6.70D-01 6.64D-02. 147 vectors produced by pass 3 Test12= 7.07D-14 1.00D-09 XBig12= 3.96D-03 5.04D-03. 147 vectors produced by pass 4 Test12= 7.07D-14 1.00D-09 XBig12= 1.73D-05 3.35D-04. 147 vectors produced by pass 5 Test12= 7.07D-14 1.00D-09 XBig12= 8.70D-08 1.54D-05. 57 vectors produced by pass 6 Test12= 7.07D-14 1.00D-09 XBig12= 2.97D-10 1.39D-06. 5 vectors produced by pass 7 Test12= 7.07D-14 1.00D-09 XBig12= 9.81D-13 5.12D-08. 3 vectors produced by pass 8 Test12= 7.07D-14 1.00D-09 XBig12= 9.10D-15 4.51D-09. 2 vectors produced by pass 9 Test12= 7.07D-14 1.00D-09 XBig12= 6.26D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 949 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.976 -2.096 307.245 13.110 3.339 249.820 340.387 -2.687 333.633 17.946 9.453 256.700 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 Fe N C C C C C H H H N N C H H C H H C H H C H H C H H H C H H C H H N C H H H C H H O H H O H F H 57 14 13 13 13 13 13 1 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 17 1 1 17 1 19 1 0.00002 0.04709 -0.00146 -0.00079 0.00107 0.00143 -0.00053 0.00010 0.00030 0.00008 0.05517 0.05011 -0.00163 0.00060 0.00017 -0.00045 -0.00007 0.00118 -0.00033 -0.00002 0.00043 -0.00102 -0.00000 0.00059 -0.00032 0.00027 0.00179 0.00037 0.00079 0.00035 0.00164 -0.00223 0.00054 0.00004 0.04832 0.00034 0.00040 0.00195 0.00032 -0.00153 0.00006 0.00043 0.04236 -0.00009 -0.00011 0.03644 0.00041 0.00195 0.00039 0.00055 3.80361 -0.40908 -0.22205 0.30034 0.40189 -0.15004 0.11166 0.32974 0.08423 4.45676 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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) 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