Gaussian 09 GINC-KIMIK2020 CBGUSER 000189911 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 391.2888031999997 0 1 AuxInfo=1/0/N:18,28,26,27,22,23,24,25,29,30,12,13,15,16,10,11,9,21,8,20,17,31,6,19,14,7,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,20.3,21.3,22.3,24.3,28.1,31.1/rA:60FOO1NN1CCCCCCCCCCCC3CC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s4s8;s7;s4s10;s6;s6;;s12s14;s13s14;s7;s8;s2s3s7;s14;s5s14;s17;s17;s20;s20;s22;s23;s26s27;s24;s25;s1s29s30;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s18;s22;s23;s24;s25;s2;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7712.inp" -scrdir="/scratch/" chk=000189911.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 19 16 16 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 4 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 18 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 19 55 19 6 9 11 21 12 13 32 8 10 17 19 9 18 33 34 35 11 36 37 38 39 15 40 41 16 42 43 15 16 20 21 44 45 46 47 22 23 48 49 50 24 25 26 51 27 52 29 53 30 54 28 56 28 57 58 31 59 31 60 1.334 1.3752 0.9952 1.2104 1.5107 1.5011 1.5004 1.1548 1.5471 1.5465 1.1205 1.5646 1.5409 1.5245 1.5367 1.5469 1.5278 1.1214 1.1131 1.114 1.5364 1.109 1.1105 1.1136 1.1122 1.5301 1.1102 1.1084 1.5303 1.1076 1.1103 1.5529 1.553 1.5279 1.4768 1.1078 1.108 1.108 1.1074 1.4072 1.4006 1.0956 1.0957 1.0998 1.4032 1.4066 1.3952 1.092 1.3995 1.0891 1.3979 1.0925 1.3951 1.0919 1.3994 1.0893 1.3964 1.0892 1.0882 1.3963 1.0898 1.3982 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 19 6 6 9 4 4 4 12 12 13 8 8 8 10 10 17 7 7 7 9 9 18 4 4 4 8 8 34 7 7 7 11 11 36 4 4 4 10 10 38 6 6 6 15 15 40 6 6 6 16 16 42 15 15 15 16 16 20 12 12 12 14 14 44 13 13 13 14 14 46 7 7 22 8 8 8 48 48 49 2 2 3 14 14 24 17 17 26 17 17 27 20 20 29 20 20 30 22 22 28 23 23 28 26 26 27 24 24 31 25 25 31 1 1 29 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 55 9 11 11 12 13 32 13 32 32 10 17 19 17 19 19 9 18 33 18 33 33 8 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 16 20 21 20 21 21 14 44 45 44 45 45 14 46 47 46 47 47 22 23 23 48 49 50 49 50 50 3 7 7 24 25 25 26 51 51 27 52 52 29 53 53 30 54 54 28 56 56 28 57 57 27 58 58 31 59 59 31 60 60 29 30 30 112.3826 111.2886 111.9557 109.1646 109.1085 109.8231 111.3199 108.3584 109.1453 109.0312 109.2758 110.1793 108.1808 113.9755 108.9725 106.0636 110.2941 111.7757 107.7522 111.0097 107.2473 108.5846 111.2319 112.7933 108.3706 109.3857 108.4099 106.4432 111.8575 110.1473 109.0639 109.4387 109.0426 107.1691 109.6261 108.6119 113.0552 108.6072 110.1999 106.599 111.173 109.302 110.6325 110.7852 109.5386 105.2529 111.1748 110.7719 109.3017 109.3835 110.6132 105.448 110.4197 110.5069 107.6014 109.0134 108.3024 110.9684 112.1194 109.6631 109.9975 109.5314 109.6045 105.7237 112.2529 109.9055 109.9328 109.6044 109.2526 105.6793 118.815 122.1036 119.075 111.0696 112.1713 111.1591 107.5113 106.7436 107.9425 118.9154 111.8025 129.2776 121.8906 118.8827 119.2157 120.457 120.1641 119.3789 120.3036 120.8184 118.8774 120.8696 120.9364 118.194 121.1198 119.9094 118.9706 120.1948 119.8183 119.9869 120.3758 119.6163 120.0079 119.5929 120.1454 120.2617 118.1332 120.5484 121.3184 117.8931 120.8458 121.2611 118.6833 118.5494 122.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A116 A117 5 5 21 21 14 14 4 4 -1 -2 178.6673 estimate D2E/DX2|estimate D2E/DX2 179.8521 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 55 55 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 4 4 4 13 13 13 32 32 32 4 4 4 12 12 12 32 32 32 10 10 10 17 17 17 19 19 19 8 8 8 17 17 17 19 19 19 8 8 10 10 19 19 8 8 10 10 17 17 7 7 7 18 18 18 33 33 33 7 7 7 9 9 9 33 33 33 7 7 7 36 36 36 37 37 37 6 6 6 40 40 40 41 41 41 6 6 6 42 42 42 43 43 43 16 16 16 20 20 20 21 21 21 15 15 15 20 20 20 21 21 21 15 15 16 16 21 21 7 7 23 23 7 7 22 22 14 14 25 25 14 14 24 24 17 17 51 51 17 17 52 52 20 20 53 53 20 20 54 54 22 22 56 56 23 23 57 57 24 24 59 59 25 25 60 60 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 19 19 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 3 7 12 13 32 12 13 32 8 34 35 8 34 35 10 38 39 10 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 9 18 33 9 18 33 9 18 33 11 36 37 11 36 37 11 36 37 22 23 22 23 22 23 2 3 2 3 2 3 4 34 35 4 34 35 4 34 35 48 49 50 48 49 50 48 49 50 4 38 39 4 38 39 4 38 39 14 44 45 14 44 45 14 44 45 14 46 47 14 46 47 14 46 47 12 44 45 12 44 45 12 44 45 13 46 47 13 46 47 13 46 47 24 25 24 25 24 25 26 51 26 51 27 52 27 52 29 53 29 53 30 54 30 54 28 56 28 56 28 57 28 57 31 59 31 59 31 60 31 60 27 58 27 58 26 58 26 58 1 30 1 30 1 29 1 29 -2.3283 176.9738 61.3075 179.9413 -59.2099 -176.2158 -57.582 63.2668 -174.1379 62.5278 -55.0583 61.79 -61.5444 -179.1304 174.4696 55.9446 -62.1504 -61.8521 179.6229 61.5279 178.8828 56.2756 -59.1744 59.3378 -63.2694 -178.7194 -59.2752 178.1176 62.6676 -178.2522 59.9049 -55.8607 -59.1569 179.0001 63.2346 59.5284 -62.3145 -178.0801 52.5402 -71.4708 169.304 178.496 54.4849 -64.7403 -65.9738 170.0152 50.7899 -54.4229 -176.3688 66.2786 -178.1668 59.8873 -57.4653 63.5963 -58.3497 -175.7023 66.2465 -112.8243 -170.4991 10.4301 -50.6098 130.3194 158.0951 -22.6941 39.3882 -141.401 -83.7145 95.4963 -57.3502 67.9112 -176.4063 67.1018 -167.6368 -51.9542 -174.4275 -49.1661 66.5164 -173.3044 -52.9601 67.9996 63.0873 -176.5684 -55.6087 -54.5724 65.7719 -173.2684 59.5899 178.1179 -65.4553 -178.0584 -59.5305 56.8964 -61.124 57.404 173.8308 -57.1272 64.7747 -179.3584 64.62 -173.4781 -57.6112 -179.7037 -57.8018 58.0651 56.8578 179.1149 -64.969 179.5052 -58.2376 57.6784 -64.7718 57.4854 173.4014 52.2336 -69.7435 174.6882 172.9239 50.9468 -64.6215 -65.7782 172.2447 56.6764 -52.1316 -174.5595 70.0823 -173.7102 63.8619 -51.4963 65.4494 -56.9786 -172.3367 129.0284 -52.1876 -109.4461 69.3379 9.7479 -171.4681 -179.443 0.571 -0.3436 179.6704 179.3922 -0.3357 0.3237 -179.4042 179.1892 -0.7884 0.4091 -179.5684 -179.1944 0.9274 -0.3774 179.7444 0.142 -179.8611 -179.8719 0.125 -0.1034 179.9043 179.6297 -0.3625 -0.1871 179.8057 179.7911 -0.2161 0.1236 -179.8708 -179.997 0.0085 0.0826 -179.9386 -179.9143 0.0645 -0.1021 179.9191 179.8901 -0.0887 -179.9915 -0.0754 0.0157 179.9318 -179.9771 0.1067 0.0173 -179.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T 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= 29890 NPrTT= 152263 LenC2= 22875 LenP2D= 69372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 5.40D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00221 0.00377 0.00399 0.00439 0.00495 0.00516 0.00522 0.00588 0.00774 0.01073 0.01265 0.01427 0.01594 0.01787 0.01940 0.02021 0.02039 0.02071 0.02078 0.02084 0.02085 0.02104 0.02108 0.02113 0.02119 0.02121 0.02123 0.02126 0.02128 0.02130 0.02131 0.02138 0.02216 0.03469 0.03626 0.03787 0.03844 0.03980 0.04305 0.04362 0.04595 0.04675 0.04713 0.04879 0.04917 0.04987 0.05079 0.05113 0.05205 0.05417 0.05420 0.05700 0.05729 0.05821 0.05896 0.06101 0.06735 0.07077 0.07208 0.07419 0.07681 0.07860 0.08088 0.08180 0.08213 0.08309 0.08321 0.08418 0.08733 0.08894 0.09167 0.09257 0.09488 0.09756 0.12172 0.12371 0.12829 0.14427 0.14983 0.15650 0.15896 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16009 0.16012 0.16015 0.16029 0.16063 0.16181 0.16557 0.17332 0.17801 0.20083 0.21474 0.21976 0.21999 0.22011 0.22167 0.23465 0.23719 0.23945 0.24940 0.25002 0.25390 0.25556 0.25836 0.26496 0.26822 0.26996 0.27401 0.27758 0.27918 0.28042 0.28635 0.29129 0.29474 0.29638 0.29965 0.30547 0.30985 0.31130 0.31413 0.31846 0.31991 0.32026 0.32334 0.32507 0.32575 0.32583 0.32665 0.32683 0.32791 0.32814 0.32824 0.32864 0.32875 0.33273 0.33839 0.34184 0.34303 0.34552 0.34557 0.34705 0.34800 0.34879 0.34900 0.34923 0.34938 0.35008 0.35325 0.35877 0.38754 0.41505 0.41534 0.41772 0.41860 0.45090 0.45267 0.45551 0.45893 0.46064 0.46134 0.46617 0.47877 0.48297 0.50082 0.51299 0.95917 1.26187 RFO step: Lambda=-1.96843910D-07. 1 2 3 0.00173762 0.00000157 0.00000000 0.00000101 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 2.66340 2.64949 1.88217 2.36723 2.83039 2.81418 2.80713 2.25469 2.93500 2.92693 2.12776 2.97611 2.93050 2.93563 2.91794 2.92950 2.91912 2.09150 2.11669 2.08493 2.91434 2.08501 2.08848 2.08189 2.12155 2.91619 2.09110 2.08771 2.91959 2.08817 2.09357 2.96919 2.96858 2.92200 2.80297 2.09238 2.08855 2.08879 2.09232 2.68570 2.67696 2.08993 2.08534 2.08496 2.67843 2.68462 2.66544 2.07207 2.67186 2.06685 2.67017 2.06900 2.66440 2.07021 2.67287 2.07081 2.66877 2.07109 2.07045 2.65086 2.06672 2.65585 2.06681 1.89550 1.94806 2.01566 1.90555 1.91855 1.97265 1.91747 1.89775 1.88716 1.86780 1.89421 1.94091 1.89677 1.97791 1.93365 1.81853 1.91335 1.97354 1.87544 1.93451 1.86162 1.90101 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-0.00033 -0.00036 -0.00020 -0.00035 -0.00038 -0.00020 -0.00028 -0.00024 -0.00027 -0.00035 -0.00031 -0.00019 -0.00027 -0.00023 0.00032 0.00044 0.00061 0.00012 0.00024 0.00041 0.00038 0.00050 0.00066 0.00170 0.00114 0.00185 0.00129 0.00157 0.00100 -0.00017 -0.00031 -0.00011 -0.00025 0.00025 0.00033 0.00019 0.00027 -0.00052 -0.00060 0.00004 -0.00004 0.00053 0.00055 -0.00001 0.00001 -0.00005 -0.00009 0.00009 0.00005 -0.00009 -0.00016 -0.00018 -0.00025 -0.00005 -0.00015 0.00003 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 0.00015 0.00013 0.00018 0.00016 -0.00008 -0.00006 -0.00001 0.00001 0.00000 0.00003 0.00010 0.00013 0.00003 0.00000 0.00002 -0.00001 2.66350 2.64945 1.88212 2.36715 2.83034 2.81404 2.80702 2.25460 2.93497 2.92698 2.12766 2.97616 2.93037 2.93584 2.91792 2.92959 2.91913 2.09145 2.11667 2.08494 2.91432 2.08511 2.08842 2.08191 2.12152 2.91619 2.09112 2.08773 2.91949 2.08820 2.09357 2.96900 2.96873 2.92197 2.80296 2.09235 2.08860 2.08884 2.09229 2.68572 2.67696 2.08993 2.08538 2.08502 2.67847 2.68461 2.66546 2.07206 2.67190 2.06686 2.67020 2.06902 2.66444 2.07021 2.67290 2.07082 2.66879 2.07110 2.07048 2.65088 2.06671 2.65586 2.06680 1.89558 1.94831 2.01550 1.90559 1.91859 1.97226 1.91757 1.89781 1.88716 1.86801 1.89414 1.94109 1.89700 1.97780 1.93352 1.81845 1.91345 1.97352 1.87554 1.93443 1.86156 1.90098 1.96226 1.93248 1.90676 1.90987 1.88333 1.86598 1.96176 1.92745 1.89509 1.90074 1.88702 1.89007 1.93858 1.90978 1.95052 1.88001 1.90902 1.87346 1.96376 1.88469 1.93314 1.92924 1.88853 1.86204 1.95076 1.93449 1.90571 1.87483 1.92314 1.87328 1.88695 1.94058 1.88775 1.93545 1.88620 1.92518 1.96312 1.91705 1.92731 1.87772 1.90909 1.86641 1.97751 1.92256 1.90982 1.90835 1.87522 1.86658 2.08128 2.13585 2.06602 1.91222 1.95306 1.93943 1.88009 1.87323 1.90316 2.10815 1.96511 2.20847 2.13426 2.08127 2.06765 2.11072 2.09013 2.08228 2.10765 2.10135 2.07419 2.11509 2.09172 2.07637 2.11706 2.10095 2.06517 2.09856 2.08869 2.09594 2.10167 2.08679 2.09472 2.08171 2.10086 2.10061 2.06518 2.12078 2.09722 2.06333 2.12409 2.09576 2.07478 2.07035 2.13806 3.11940 3.14375 -0.04032 3.04698 1.28202 -2.87755 -0.79271 -2.81101 -0.68739 1.39745 -2.96358 1.17731 -0.87326 1.06991 -1.07239 -3.12295 3.03202 0.95868 -1.11392 -1.03922 -3.11256 1.09803 -3.12742 1.02183 -1.01116 0.98831 -1.14563 3.10457 -1.03411 3.11514 1.08215 -3.11391 1.07843 -0.98161 -0.97863 -3.06948 1.15367 1.05611 -1.03475 -3.09478 0.92031 -1.24781 2.93701 3.10730 0.93918 -1.15918 -1.18383 2.93124 0.83288 -0.93256 -3.05905 1.15425 -3.09783 1.05886 -1.01102 1.14879 -0.97770 -3.04758 1.01461 -2.11666 -3.12912 0.02279 -1.02600 2.12591 2.73291 -0.46674 0.65328 -2.54637 -1.47929 1.60425 -1.02118 1.13379 -3.12506 1.16956 -2.95867 -0.93433 -3.04676 -0.89180 1.13254 -3.00954 -0.92548 1.20662 1.11704 -3.08209 -0.94998 -0.92577 1.15829 -2.99279 1.00846 3.09962 -1.15265 -3.13312 -1.04196 0.98896 -1.08305 1.00811 3.03903 -0.99794 1.09287 -3.13605 1.11063 -3.08175 -1.02748 -3.13948 -1.04867 1.00560 0.99648 3.14033 -1.09556 3.12206 -1.01727 1.03002 -1.12579 1.01806 3.06536 0.92917 -1.18430 3.07752 3.05765 0.94418 -1.07719 -1.10927 3.06045 1.03908 -0.93563 -3.08732 1.17604 -3.06726 1.06423 -0.95559 1.10381 -1.04787 -3.06770 2.09951 -1.04399 -2.08364 1.05605 0.00530 -3.13820 -3.12280 0.03064 0.00889 -3.12086 3.12058 -0.01982 -0.01079 3.13200 3.14001 -0.00204 0.00031 3.14145 -3.13998 0.00232 -0.00022 -3.14110 -0.00131 -3.14035 3.12849 -0.01055 0.00515 -3.13754 -3.13762 0.00287 -0.00017 3.14114 -3.14132 -0.00001 0.00001 -3.14112 3.14090 -0.00023 -0.00453 3.14060 3.13451 -0.00356 0.00264 3.14070 -3.13785 0.00021 3.14145 -0.00005 0.00014 -3.14136 -3.14137 0.00013 -0.00023 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000016 0.008510 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 4 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 18 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 19 55 19 6 9 11 21 12 13 32 8 10 17 19 9 18 33 34 35 11 36 37 38 39 15 40 41 16 42 43 15 16 20 21 44 45 46 47 22 23 48 49 50 24 25 26 51 27 52 29 53 30 54 28 56 28 57 58 31 59 31 60 1.4094 1.4021 0.996 1.2527 1.4978 1.4892 1.4855 1.1931 1.5531 1.5489 1.126 1.5749 1.5508 1.5535 1.5441 1.5502 1.5447 1.1068 1.1201 1.1033 1.5422 1.1033 1.1052 1.1017 1.1227 1.5432 1.1066 1.1048 1.545 1.105 1.1079 1.5712 1.5709 1.5463 1.4833 1.1072 1.1052 1.1053 1.1072 1.4212 1.4166 1.1059 1.1035 1.1033 1.4174 1.4206 1.4105 1.0965 1.4139 1.0937 1.413 1.0949 1.4099 1.0955 1.4144 1.0958 1.4123 1.096 1.0956 1.4028 1.0937 1.4054 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A109 A110 A111 A112 A113 A114 A115 19 6 6 9 4 4 4 12 12 13 8 8 8 10 10 17 7 7 7 9 9 18 4 4 4 8 8 34 7 7 7 11 11 36 4 4 4 10 10 38 6 6 6 15 15 40 6 6 6 16 16 42 15 15 15 16 16 20 12 12 12 14 14 44 13 13 13 14 14 46 7 7 22 8 8 8 48 48 49 2 2 3 14 14 24 17 17 26 17 17 27 20 20 29 20 20 30 22 22 28 23 23 28 26 26 27 24 24 31 25 25 31 1 1 29 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 55 9 11 11 12 13 32 13 32 32 10 17 19 17 19 19 9 18 33 18 33 33 8 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 16 20 21 20 21 21 14 44 45 44 45 45 14 46 47 46 47 47 22 23 23 48 49 50 49 50 50 3 7 7 24 25 25 26 51 51 27 52 52 29 53 53 30 54 54 28 56 56 28 57 57 27 58 58 31 59 59 31 60 60 29 30 30 108.604 111.6157 115.4888 109.1798 109.9246 113.0244 109.8631 108.7331 108.1262 107.0171 108.5303 111.2061 108.677 113.3259 110.7897 104.1941 109.6269 113.0757 107.4545 110.8392 106.663 108.92 112.4312 110.7147 109.2467 109.4297 107.9103 106.9169 112.4071 110.4317 108.5811 108.9134 108.1004 108.2974 111.0705 109.4205 111.7537 107.7176 109.3872 107.3387 112.5129 107.9856 110.762 110.5339 108.2084 106.6872 111.758 110.8427 109.202 107.4112 110.1848 107.3376 108.107 111.1751 108.1585 110.9058 108.076 110.3078 112.4692 109.845 110.436 107.5763 109.3783 106.9456 113.3043 110.1564 109.4115 109.3448 107.4407 106.9542 119.2476 122.3784 118.3713 109.5585 111.9017 111.118 107.7202 107.3293 109.05 120.7779 112.6026 126.5356 122.2919 119.2384 118.4696 120.9368 119.7556 119.3041 120.7603 120.3973 118.8424 121.1823 119.8465 118.9712 121.2981 120.3723 118.3296 120.2388 119.671 120.0901 120.418 119.5628 120.0191 119.2717 120.3709 120.3571 118.3298 121.5108 120.1594 118.2202 121.7036 120.0761 118.8771 118.6229 122.5 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A116 5 21 14 4 -1 178.73 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 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 55 55 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 4 4 4 13 13 13 32 32 32 4 4 4 12 12 12 32 32 32 10 10 10 17 17 17 19 19 19 8 8 8 17 17 17 19 19 19 8 8 10 10 19 19 8 8 10 10 17 17 7 7 7 18 18 18 33 33 33 7 7 7 9 9 9 33 33 33 7 7 7 36 36 36 37 37 37 6 6 6 40 40 40 41 41 41 6 6 6 42 42 42 43 43 43 16 16 16 20 20 20 21 21 21 15 15 15 20 20 20 21 21 21 15 15 16 16 21 21 7 7 23 23 7 7 22 22 14 14 25 25 14 14 24 24 17 17 51 51 17 17 52 52 20 20 53 53 20 20 54 54 22 22 56 56 23 23 57 57 24 24 59 59 25 25 60 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 19 19 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 3 7 12 13 32 12 13 32 8 34 35 8 34 35 10 38 39 10 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 9 18 33 9 18 33 9 18 33 11 36 37 11 36 37 11 36 37 22 23 22 23 22 23 2 3 2 3 2 3 4 34 35 4 34 35 4 34 35 48 49 50 48 49 50 48 49 50 4 38 39 4 38 39 4 38 39 14 44 45 14 44 45 14 44 45 14 46 47 14 46 47 14 46 47 12 44 45 12 44 45 12 44 45 13 46 47 13 46 47 13 46 47 24 25 24 25 24 25 26 51 26 51 27 52 27 52 29 53 29 53 30 54 30 54 28 56 28 56 28 57 28 57 31 59 31 59 31 60 31 60 27 58 27 58 26 58 26 58 1 30 1 30 1 29 1 -2.3093 174.571 73.555 -164.7617 -45.3137 -160.9669 -39.2836 80.1644 -169.7898 67.4678 -50.0192 61.3133 -61.429 -178.9161 173.7425 54.95 -63.7948 -59.537 -178.3295 62.9256 -179.1466 58.5936 -57.8899 56.6437 -65.6162 177.9004 -59.2167 178.5234 62.04 -178.4347 61.784 -56.2663 -56.083 -175.8643 66.0853 60.4906 -59.2907 -177.341 52.7278 -71.4989 168.2749 178.0374 53.8107 -66.4156 -67.8334 167.9399 47.7136 -53.4223 -175.2756 66.1251 -177.4775 60.6692 -57.9301 65.8211 -56.0322 -174.6315 58.1458 -121.2595 -179.2702 1.3246 -58.7549 121.8399 156.7667 -26.5694 37.6117 -145.7244 -84.59 92.0739 -58.5205 64.942 -179.0642 67.0001 -169.5373 -53.5436 -174.57 -51.1074 64.8863 -172.44 -53.0361 69.1307 63.9985 -176.5976 -54.4309 -53.0542 66.3497 -171.4835 57.7659 177.5778 -66.057 -179.5216 -59.7097 56.6555 -62.061 57.7508 174.116 -57.1907 62.59 -179.6896 63.618 -176.6013 -58.881 -179.8946 -60.1139 57.6064 57.1118 179.9539 -62.7429 178.8914 -58.2665 59.0367 -64.4911 58.351 175.6542 53.2495 -67.8391 176.3429 175.2059 54.1173 -61.7007 -63.5455 175.3659 59.5479 -53.626 -176.9157 67.3473 -175.7479 60.9624 -54.7747 63.2224 -60.0673 -175.8044 120.1955 -59.8815 -119.4895 60.4335 0.2142 -179.8628 -178.9131 1.7734 0.516 -178.7974 178.7816 -1.1549 -0.6286 179.4349 179.9388 -0.0824 0.0153 179.994 -179.9381 0.1019 -0.0122 -179.9721 -0.072 -179.924 179.2445 -0.6075 0.3002 -179.7588 -179.7622 0.1787 -0.0071 179.9825 -179.9861 0.0035 0.001 -179.9728 179.9618 -0.012 -0.268 179.9355 179.5833 -0.2131 0.1555 179.952 -179.7852 0.0113 179.9918 -0.0046 0.0021 -179.9944 -179.9888 0.0076 -0.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.2888031999997 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -1.9263 -3.1172 0.9671 3.7898 -191.4826 -190.4944 -179.7066 -8.7923 -2.5538 -1.9371 -4.2547 -3.2665 7.5212 -8.7923 -2.5538 -1.9371 -265.3260 -94.5368 2.1799 -20.6188 55.8599 4.9344 5.1579 7.2468 26.2526 7.4904 -26144.6866 -2075.1163 -1119.8009 318.0936 132.5148 -133.5712 -118.7065 -113.9124 -20.5837 -4460.2199 -4435.8117 -522.0328 135.1717 -200.5323 -14.2001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.2888031999997 AuxInfo=1/0/N:18,28,26,27,22,23,24,25,29,30,12,13,15,16,10,11,9,21,8,20,17,31,6,19,14,7,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,20.3,21.3,22.3,24.3,28.1,31.1/rA:60FOO1NN1CCCCCCCCCCCC3CC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s4s8;s7;s4s10;s6;s6;;s12s14;s13s14;s7;s8;s2s3s7;s14;s5s14;s17;s17;s20;s20;s22;s23;s26s27;s24;s25;s1s29s30;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s18;s22;s23;s24;s25;s2;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747202 0.0470463 0.0455915 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= 330 330 332 333 333 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T 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= 29890 NPrTT= 152263 LenC2= 22689 LenP2D= 68735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 5.73D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 335 335 335 335 335 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1365.61601396264 -1365.70640286640 -0.090388903757 -1366.02236086790 -0.315958001502 -1364.74832428679 1.274036581111 -1365.99882941097 -1.250505124176 -1366.14832234745 -0.149492936485 -1366.14957751605 -0.001255168598 -1366.15005434889 -0.000476832837 -1366.15017807496 -0.000123726075 -1366.15019174187 -0.000013666905 -1366.14984814809 0.000343593782 -1366.14988997841 -0.000041830320 -1366.14988891541 0.000001062992 -1366.14989012609 -0.000001210676 -1366.14989014848 -0.000000022394 -1366.14989015016 -0.000000001677 -1366.14989015036 -0.000000000196 -1366.14989015036 -0.000000000007 -1366.14989015037 -0.000000000002 -1366.14989015 19 1.360423083196e+03 -9.106811274512e+03 3.418855847060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429358 IEndB= 429358 NGot= 939524096 MDV= 939247171 LenX= 939247171 LenY= 939111306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57866295e-01 -1.22639426e+00 3.80489141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056208126 -0.019722505 -0.000965009 -0.005234592 -0.003194431 0.030002272 0.004209342 -0.031317776 -0.060248946 0.003999138 -0.015209932 -0.000076653 -0.007038448 0.085909148 0.006078804 -0.010569349 0.015340235 0.000808563 0.007172792 -0.004593328 -0.002876299 -0.000932136 -0.005393896 -0.010105838 0.002239445 0.007384212 -0.003178063 -0.002020884 0.004395400 0.009489464 0.002612448 0.014152559 0.002405108 -0.004219265 -0.000150393 -0.004227751 -0.004802378 -0.000506452 0.003784905 0.004248106 -0.000481090 -0.000843080 -0.001175456 -0.001240530 -0.010131424 -0.001834070 -0.002544571 0.010128296 0.003819205 -0.004291631 0.001428273 0.000799651 0.007399617 0.002599139 -0.001587887 0.024665664 0.037002469 -0.004241706 0.005658498 -0.000898026 0.007263846 -0.081831360 -0.005219932 0.002072476 -0.004148103 -0.005200425 0.002763806 0.003520051 0.006183489 -0.000144640 0.008429772 0.002136991 -0.006352624 -0.004196567 -0.000783918 -0.006020139 -0.003303248 -0.007366945 -0.002043252 0.006774198 0.006901452 -0.010275355 0.003009612 -0.000855966 0.002320810 0.002581761 0.001051692 -0.001150456 -0.003632645 -0.000587142 -0.035468037 0.013016875 0.000651187 -0.000496335 -0.001652688 -0.000182112 0.003823988 0.002290347 0.006885465 0.001539809 -0.003032489 0.002748796 -0.006802924 -0.001903115 0.005575827 0.001239412 0.000823476 -0.002992234 0.002760417 -0.003857669 -0.001107859 -0.005969026 -0.001662333 -0.005777484 0.000990890 -0.004567154 -0.002425546 -0.000002364 -0.002078876 0.002668974 0.005405040 -0.001176145 0.001760233 0.004694802 -0.001272348 -0.001531631 -0.000237541 -0.001507067 -0.002679572 -0.000872729 0.001146201 0.002207920 0.000560201 0.000007274 0.001714248 0.000571004 0.000284585 -0.001628362 0.000485042 0.000267400 -0.002788388 0.002832994 0.000243268 -0.006060030 -0.004975208 0.000864927 -0.000488822 0.002158333 0.000814299 0.001787662 0.001138274 -0.002270844 -0.001615090 0.001697079 0.000224643 0.002340335 -0.002462009 0.001271082 -0.000373297 -0.000670572 -0.002155253 -0.000043004 0.000312281 0.002104104 -0.004621743 -0.002750706 -0.001595218 -0.003174010 -0.001610801 0.003167408 0.002997702 -0.004915530 0.001654428 -0.000094445 0.003765665 -0.000448970 0.000153254 0.003171993 -0.002462417 -0.000343474 0.085909148 0.012835275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1366.16950916621 -1366.16966280506 -0.000153638856 -1366.16966552651 -0.000002721449 -1366.16960150709 0.000064019428 -1366.16963252042 -0.000031013335 -1366.16961067984 0.000021840578 -1366.16963486278 -0.000024182937 -1366.16963605129 -0.000001188514 -1366.16963606167 -0.000000010380 -1366.16963606227 -0.000000000601 -1366.16963606247 -0.000000000195 -1366.16963606244 0.000000000033 -1366.16963606 12 1.359210853838e+03 -9.037454105331e+03 3.384875213371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429358 IEndB= 429358 NGot= 939524096 MDV= 939247171 LenX= 939247171 LenY= 939111306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.278789 -18.815695 -18.772073 -14.018754 -13.991328 -10.040939 -9.998748 -9.969002 -9.950472 -9.940162 -9.939422 -9.935834 -9.930729 -9.929545 -9.927509 -9.926586 -9.924479 -9.921300 -9.920831 -9.918612 -9.916801 -9.910322 -9.909887 -9.909563 -9.908954 -9.908604 -9.906409 -9.905473 -9.900210 -9.899992 -9.875366 -1.106987 -1.022846 -0.940851 -0.848453 -0.844500 -0.808847 -0.789823 -0.778354 -0.752870 -0.716384 -0.702354 -0.700347 -0.689883 -0.681218 -0.677322 -0.664105 -0.636005 -0.608078 -0.591164 -0.579979 -0.572262 -0.564337 -0.558287 -0.553686 -0.536944 -0.533996 -0.517533 -0.495316 -0.484832 -0.473698 -0.462129 -0.461036 -0.450985 -0.435002 -0.428016 -0.427292 -0.418375 -0.417831 -0.416235 -0.408937 -0.403307 -0.399812 -0.397443 -0.396713 -0.396361 -0.388352 -0.382935 -0.377606 -0.373014 -0.368442 -0.358322 -0.356899 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1.460157 1.487288 1.487860 1.576704 1.613306 1.399415 1.412849 1.636479 1.615229 1.726150 1.556736 1.498983 1.476092 1.421198 1.604279 1.615221 1.464738 1.642618 1.485916 1.473433 1.286904 1.595900 1.403209 1.089835 1.676577 1.179783 1.403391 1.494178 1.446707 1.768719 1.051393 1.314583 1.582277 1.293863 1.190518 1.196585 1.525528 1.805574 1.321314 1.357127 1.338102 1.313164 1.479700 1.378669 1.418897 1.279186 1.438082 1.553958 2.042827 1.537749 1.339751 1.177437 1.128304 1.391278 1.294222 1.400459 1.659366 2.062351 1.380983 1.352376 1.718991 1.412156 1.409866 1.527974 1.338474 1.692717 2.035301 1.509012 1.449214 1.145154 2.154904 1.150692 1.624554 1.461891 1.674829 2.078250 1.396253 1.667446 1.389774 1.687516 1.829001 1.795662 1.550843 2.204948 1.395670 1.289464 1.433253 1.740915 1.258196 1.576832 1.259190 1.326127 1.282481 1.394240 1.323616 1.188263 1.227060 1.420754 1.395431 1.495351 1.450964 1.249905 1.296719 1.260934 1.396127 1.315058 1.327592 1.357889 1.470698 1.312338 1.374102 1.327551 1.322122 1.411685 1.394702 1.218004 1.549981 1.484658 1.339285 1.370407 1.490457 1.412417 1.235972 1.395906 1.558969 1.203854 1.351249 1.208951 1.470590 1.484377 1.472985 1.594535 1.540218 1.460552 1.291126 1.546289 1.725149 1.403148 1.569903 1.737792 1.682678 1.433477 1.749205 1.703373 1.472057 1.589817 1.670510 1.688227 1.501175 1.583229 1.687354 1.716704 1.875071 1.431619 1.874974 1.521369 1.570973 1.551715 1.672762 1.843288 1.884725 1.924906 1.961949 1.658518 1.885932 1.764218 1.733388 2.037614 1.852888 2.131556 1.929787 1.888027 1.941217 2.154699 2.122499 1.914933 1.898385 1.939699 2.006298 1.928652 1.867303 2.276864 2.147585 2.102806 1.954216 1.884710 1.865720 2.471761 1.962594 2.112116 2.032948 2.031863 1.874972 2.209523 1.953221 2.189242 2.186446 2.108296 2.077673 2.004297 2.043182 2.175360 2.034670 2.074511 2.166704 2.275752 2.286363 2.644346 2.808474 2.722003 2.687872 2.357142 2.194322 2.162958 2.438098 2.010395 2.001786 2.246022 2.027545 1.873916 2.077248 2.695788 2.464582 2.157144 2.173387 2.011665 2.559485 2.375089 2.913348 2.787583 3.126283 2.656946 2.882672 2.671625 2.730218 2.741039 2.709104 3.285334 2.657641 2.825770 2.786564 2.906312 2.900258 2.931037 2.858017 2.852994 2.853667 2.983172 3.032883 2.871171 2.943473 3.055137 2.852562 3.096392 3.031557 3.020106 3.072174 2.970914 3.030640 3.021443 2.840648 3.057282 3.107930 2.776401 2.995480 2.688764 2.751573 2.718818 2.686440 2.678685 2.721441 2.695369 2.789665 2.707936 2.690569 2.836004 2.797208 2.843993 2.843558 2.826768 2.806414 2.906604 3.048192 3.029148 2.864295 2.872821 2.864452 2.996872 3.576656 3.093944 3.197554 3.046591 3.163753 3.005022 3.034630 3.155453 4.845122 4.190378 5.251820 6.412531 57.406236 57.406420 57.405431 57.409430 57.406972 57.407575 57.406709 57.409530 57.411712 57.405323 57.410672 57.414181 57.408322 57.398601 57.386460 57.384653 57.389676 57.397601 57.396095 57.396597 57.389702 57.398589 57.393050 57.397641 57.382684 57.382908 80.059431 80.070067 105.851464 105.838050 135.434820 1.359210853838D+03 PT15256.300S 2017-10-24T01:32:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13091 0.86137 1.02364 0.90508 1.15665 1.39849 1.39423 0.33147 0.47137 0.49596 1.13229 0.85941 0.94875 0.87819 1.25876 1.05498 1.15583 0.50285 0.26162 0.36000 1.13243 0.85921 0.97039 0.83918 1.02915 1.21592 1.17071 0.36364 0.32508 0.30158 1.15951 0.83065 0.83095 0.85266 0.88768 1.19449 0.89144 0.08361 0.36642 0.03417 1.16033 0.82965 0.94420 0.73431 0.82948 1.09167 0.83251 0.20546 0.14738 0.20896 1.17440 0.81406 0.73029 0.54722 0.78942 0.90151 0.88433 -0.05980 0.12035 -0.00764 1.17429 0.81374 0.72083 0.59688 0.88223 0.82911 0.90221 -0.02178 -0.00566 -0.05157 1.17433 0.81398 0.71787 0.63395 0.86156 0.88251 0.86992 0.02993 0.03000 0.12967 1.17431 0.81408 0.72385 0.69097 0.87260 0.92260 0.83928 0.05341 0.20761 0.11049 1.17423 0.81409 0.71609 0.69554 0.87052 0.92266 0.88543 0.09766 0.18018 0.17766 1.17431 0.81409 0.72481 0.68104 0.87560 0.90894 0.85090 0.07478 0.18830 0.10935 1.17424 0.81412 0.71863 0.65985 0.86286 0.91698 0.89589 0.08811 0.20639 0.17030 1.17424 0.81413 0.71883 0.65994 0.86298 0.92353 0.88986 0.08671 0.21774 0.15867 1.17428 0.81379 0.72673 0.58277 0.90295 0.82016 0.90044 -0.09856 -0.02578 -0.06091 1.17427 0.81411 0.71934 0.68261 0.87785 0.92007 0.86771 0.10450 0.22171 0.13840 1.17428 0.81408 0.72004 0.68324 0.87732 0.91030 0.87563 0.10431 0.22027 0.14777 1.17436 0.81375 0.75215 0.41778 0.88487 0.83839 0.87530 -0.13391 0.03770 -0.09311 1.17419 0.81425 0.72193 0.71365 0.93737 0.86543 0.92935 0.23607 0.14083 0.23784 1.17461 0.81369 0.80669 0.26113 0.71482 0.93712 0.80037 0.19628 0.14151 0.08890 1.17434 0.81379 0.74945 0.42216 0.89358 0.91344 0.79824 -0.17731 -0.23865 0.19024 1.17459 0.81350 0.78039 0.35822 0.79089 0.96532 0.78759 0.25391 0.14550 0.24257 1.17432 0.81398 0.75049 0.54015 0.91841 0.84796 0.87352 0.04018 0.22152 0.19502 1.17433 0.81396 0.75003 0.55791 0.92361 0.83784 0.87587 0.06274 0.17964 0.22068 1.17435 0.81396 0.75131 0.56958 0.91705 0.94604 0.76683 0.00400 0.19241 0.23211 1.17433 0.81399 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-0.08159 0.17672 0.51303 0.32873 0.51529 0.24929 0.51185 0.26538 0.51915 0.28223 0.51138 0.25703 0.51232 0.26890 0.52029 0.24845 0.51139 0.29876 0.51025 0.23729 0.51635 0.27581 0.51626 0.25802 0.51088 0.24196 0.51443 0.27226 0.51285 0.25071 0.51292 0.24976 0.51429 0.27196 0.51115 0.28032 0.51049 0.25189 0.50933 0.25079 0.51433 0.23180 0.51930 0.22918 0.51233 0.22722 0.51678 0.25034 0.47269 0.14955 0.51608 0.25708 0.51613 0.25856 0.51578 0.25447 0.50916 0.23224 0.50977 0.23372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 F O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.203875 -0.409746 -0.238935 -0.117373 -0.015121 0.113485 0.150363 -0.130380 -0.432021 -0.524259 -0.420872 -0.484402 -0.512420 0.234151 -0.491744 -0.507353 0.411038 -0.756050 0.092256 0.458621 -0.290650 -0.362682 -0.394255 -0.367967 -0.364314 -0.260706 -0.248876 -0.240607 -0.382862 -0.406505 0.324004 0.158242 0.235415 0.222773 0.198617 0.231582 0.218776 0.231264 0.189855 0.252458 0.207845 0.225727 0.247163 0.213311 0.236445 0.237320 0.213745 0.208534 0.237624 0.239872 0.253868 0.251522 0.260454 0.232883 0.377759 0.226840 0.225309 0.229750 0.258596 0.256507 0.00000 -8.89634208e-01 -1.09081597e+00 1.96365581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2612 -2.7726 0.4991 3.6124 -197.0553 -191.2114 -179.9023 -9.4768 -4.3378 -4.6429 -7.6657 -1.8217 9.4874 -9.4768 -4.3378 -4.6429 -342.3938 -86.1650 -9.7314 -7.1127 68.8604 4.9509 -5.9426 -2.2021 15.3832 1.0880 -27768.6159 -2048.1445 -1192.7201 276.3176 219.5012 -159.3046 -170.6340 -77.6790 -35.4857 -4563.7764 -4582.1164 -528.2788 65.5768 -245.9728 -24.1060 0 -1366.1696361 3.989E-9 2.555E-5 -5.6992304,-1.3544147,7.053645,-7.0457769,-3.2250593,-3.4518478 C01 [X(C26H29F1N2O2)] -0.8896342 -1.090816 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0.000002396 -0.000009440 -0.000009477 0.000007244 0.000021003 -0.000000252 -0.000006666 0.000009986 -0.000007072 -0.000006324 -0.000004236 0.000011774 -0.000012027 -0.000001278 0.000006006 -0.000001608 0.000003435 -0.000001654 -0.000006410 -0.000002817 -0.000007237 391.2888031999997 AuxInfo=1/0/N:18,28,26,27,22,23,24,25,29,30,12,13,15,16,10,11,9,21,8,20,17,31,6,19,14,7,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,20.3,21.3,22.3,24.3,28.1,31.1/rA:60FOO1NN1CCCCCCCCCCCC3CC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s4s8;s7;s4s10;s6;s6;;s12s14;s13s14;s7;s8;s2s3s7;s14;s5s14;s17;s17;s20;s20;s22;s23;s26s27;s24;s25;s1s29s30;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s18;s22;s23;s24;s25;s2;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000189911 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C26H29FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.2888031999997 0 1 AuxInfo=1/0/N:18,28,26,27,22,23,24,25,29,30,12,13,15,16,10,11,9,21,8,20,17,31,6,19,14,7,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,20.3,21.3,22.3,24.3,28.1,31.1/rA:60FOO1NN1CCCCCCCCCCCC3CC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s4s8;s7;s4s10;s6;s6;;s12s14;s13s14;s7;s8;s2s3s7;s14;s5s14;s17;s17;s20;s20;s22;s23;s26s27;s24;s25;s1s29s30;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s18;s22;s23;s24;s25;s2;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8782.inp" -scrdir="/scratch/" chk=000189911-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 19 16 16 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000067 0.065509 0.022262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2927.1984394405 368 860 368 112 112 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C26H29FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.2888031999997 AuxInfo=1/0/N:18,28,26,27,22,23,24,25,29,30,12,13,15,16,10,11,9,21,8,20,17,31,6,19,14,7,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,20.3,21.3,22.3,24.3,28.1,31.1/rA:60FOO1NN1CCCCCCCCCCCC3CC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s4s8;s7;s4s10;s6;s6;;s12s14;s13s14;s7;s8;s2s3s7;s14;s5s14;s17;s17;s20;s20;s22;s23;s26s27;s24;s25;s1s29s30;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s18;s22;s23;s24;s25;s2;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747202 0.0470463 0.0455915 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= 29890 NPrTT= 152263 LenC2= 22689 LenP2D= 68735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 5.73D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 329 329 333 333 334 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1365.65270986755 -1365.69636209769 -0.043652230139 -1365.98890934170 -0.292547244005 -1364.68363764291 1.305271698780 -1366.03163740146 -1.347999758546 -1366.16563438230 -0.133996980843 -1366.16860214504 -0.002967762734 -1366.16924789427 -0.000645749235 -1366.16949489251 -0.000246998239 -1366.16950780994 -0.000012917430 -1366.16952721138 -0.000019401436 -1366.16956260707 -0.000035395692 -1366.16955632281 0.000006284263 -1366.16956305461 -0.000006731799 -1366.16956336890 -0.000000314296 -1366.16956337156 -0.000000002660 -1366.16956337170 -0.000000000142 -1366.16956337182 -0.000000000116 -1366.16956337180 0.000000000024 -1366.16956337 19 1.359211233023e+03 -9.037454773439e+03 3.384875537603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 429970 IEndB= 429970 NGot= 939524096 MDV= 939246559 LenX= 939246559 LenY= 939110694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523124 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 4.87D+02 9.64D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 1.64D+02 3.47D+00. 180 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.18D+00 8.01D-02. 180 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 1.05D-03 3.23D-03. 120 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 1.57D-07 5.95D-05. 15 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 2.31D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 5.40D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 861 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.524 -21.896 258.261 -4.696 -18.656 212.028 566.048 -40.547 536.249 -12.867 -80.018 406.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12038.100S 2017-10-24T02:23:06.000+02:00 -24.27879 -18.81570 -18.77208 -14.01876 -13.99130 -10.04094 -9.99875 -9.96900 -9.95047 -9.94016 -9.93942 -9.93582 -9.93073 -9.92955 -9.92751 -9.92658 -9.92448 -9.92130 -9.92082 -9.91861 -9.91680 -9.91032 -9.90988 -9.90956 -9.90896 -9.90861 -9.90640 -9.90547 -9.90020 -9.89998 -9.87537 -1.10699 -1.02285 -0.94085 -0.84845 -0.84450 -0.80885 -0.78982 -0.77835 -0.75287 -0.71638 -0.70235 -0.70035 -0.68988 -0.68121 -0.67732 -0.66410 -0.63601 -0.60808 -0.59116 -0.57998 -0.57226 -0.56433 -0.55829 -0.55368 -0.53694 -0.53400 -0.51753 -0.49532 -0.48483 -0.47369 -0.46213 -0.46103 -0.45098 -0.43500 -0.42801 -0.42729 -0.41837 -0.41783 -0.41623 -0.40894 -0.40331 -0.39981 -0.39744 -0.39671 -0.39636 -0.38835 -0.38294 -0.37761 -0.37301 -0.36844 -0.35832 -0.35690 -0.35608 -0.34909 -0.34613 -0.34429 -0.33054 -0.32572 -0.32326 -0.32203 -0.32090 -0.31843 -0.31587 -0.31174 -0.30753 -0.30440 -0.30155 -0.29931 -0.29787 -0.28917 -0.28783 -0.28270 -0.28020 -0.27503 -0.26462 -0.24945 -0.24012 -0.22980 -0.22932 -0.22170 -0.16805 -0.06504 -0.06146 -0.05143 -0.04296 -0.03259 -0.01942 -0.01554 0.03038 0.03872 0.06097 0.07301 0.07332 0.07552 0.08062 0.08444 0.09158 0.09563 0.09881 0.10107 0.10620 0.10840 0.11399 0.11659 0.12481 0.12564 0.12766 0.13204 0.13281 0.13723 0.13825 0.13995 0.14274 0.14480 0.14685 0.15245 0.15477 0.15839 0.15989 0.16524 0.16980 0.17190 0.17387 0.17502 0.17959 0.18661 0.18887 0.19110 0.19400 0.19994 0.20336 0.20852 0.21290 0.21762 0.22144 0.22654 0.22726 0.23694 0.23972 0.24114 0.25252 0.25402 0.25855 0.26331 0.26535 0.27037 0.27720 0.27837 0.28367 0.28631 0.29008 0.29390 0.30203 0.30675 0.31032 0.31288 0.31676 0.32231 0.32511 0.32778 0.33269 0.33528 0.34171 0.34532 0.35221 0.35587 0.35804 0.36155 0.36287 0.36801 0.37157 0.37926 0.38321 0.38542 0.38811 0.39122 0.39756 0.40155 0.40498 0.40920 0.41088 0.41236 0.41634 0.41870 0.42364 0.43395 0.43691 0.44333 0.44835 0.45684 0.45907 0.46222 0.46306 0.47003 0.47283 0.47900 0.49043 0.49303 0.49769 0.49928 0.50121 0.50559 0.51823 0.52853 0.53173 0.53987 0.54406 0.56012 0.56544 0.56920 0.57639 0.58654 0.59192 0.59681 0.60404 0.61087 0.61595 0.61941 0.62764 0.63295 0.63487 0.64442 0.65336 0.67713 0.68373 0.68686 0.69228 0.71368 0.72601 0.73246 0.73308 0.74782 0.76275 0.77313 0.79535 0.79717 0.82274 0.83774 0.85070 0.85833 0.87343 0.87690 0.88859 0.89172 0.89681 0.89693 0.91483 0.92188 0.92712 0.93400 0.93622 0.94441 0.95331 0.95736 0.96618 0.97126 0.97769 0.98100 0.99305 1.00993 1.01726 1.02356 1.03792 1.04034 1.05428 1.05937 1.06940 1.07965 1.09310 1.10614 1.11394 1.12990 1.13808 1.15022 1.15730 1.16338 1.17354 1.17969 1.18434 1.19439 1.20534 1.21510 1.21900 1.23451 1.25383 1.26507 1.27636 1.27907 1.29682 1.32047 1.32276 1.35153 1.35336 1.38650 1.39923 1.41034 1.43738 1.46443 1.47639 1.49424 1.51644 1.57643 1.67913 1.71917 1.79294 1.92755 22.29726 22.33052 22.46798 22.47208 22.52136 22.54969 22.55659 22.55696 22.56706 22.59054 22.59351 22.59844 22.62059 22.64840 22.65981 22.66515 22.66795 22.67516 22.68396 22.68744 22.69861 22.71997 22.73333 22.73949 22.76604 22.78432 31.50133 31.60126 41.47309 41.57228 52.98563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 F O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.203877 -0.409750 -0.238989 -0.117394 -0.015059 0.113748 0.150504 -0.130550 -0.431942 -0.524233 -0.420927 -0.484530 -0.512369 0.234289 -0.491686 -0.507301 0.411044 -0.756098 0.092309 0.458566 -0.290798 -0.362695 -0.394224 -0.367994 -0.364309 -0.260783 -0.248795 -0.240599 -0.382852 -0.406433 0.323981 0.158182 0.235411 0.222702 0.198604 0.231608 0.218765 0.231259 0.189810 0.252455 0.207859 0.225699 0.247159 0.213284 0.236448 0.237298 0.213705 0.208549 0.237675 0.239880 0.253824 0.251525 0.260447 0.232882 0.377754 0.226871 0.225286 0.229748 0.258578 0.256479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 F O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.203877 -0.031996 -0.238989 -0.117394 -0.015059 0.271930 0.150504 0.104861 -0.010636 -0.073859 0.000142 -0.024216 -0.039510 0.234289 -0.041955 -0.056298 0.411044 -0.069994 0.092309 0.458566 -0.290798 -0.108871 -0.142699 -0.107547 -0.131427 -0.033912 -0.023509 -0.010851 -0.124274 -0.149954 0.323981 0.00000 8.91424833e-01 1.06892971e+00 2.88677207e-01 3.96524232e+02 -2.18957991e+01 2.58261431e+02 -4.69617407e+00 -1.86555251e+01 2.12027605e+02 -14.0952 -5.9624 -2.9934 -0.0004 0.0005 0.0011 11.6893 13.9532 26.5340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4139 13.6054 26.4256 41.7231 43.9694 59.3872 64.2953 76.5689 92.9726 100.9681 126.3270 132.8008 145.3384 156.2474 164.4486 180.4028 188.7991 200.6074 225.3305 240.6299 246.1861 259.9789 276.2383 301.6145 333.8942 336.1598 361.5862 369.0707 377.5795 383.6621 390.0845 402.0494 410.1825 414.1626 416.5575 453.4004 456.6220 467.9766 479.3920 518.4517 522.2171 532.7556 549.5241 575.2817 579.7720 594.8810 616.8142 617.4205 629.8875 649.0301 667.1698 688.9165 703.3350 708.3775 726.6170 760.2383 776.7351 785.5865 792.2038 816.2674 816.7660 833.3541 853.2001 865.2572 883.3781 887.4149 895.2127 923.7833 926.3985 940.3917 943.1297 946.4866 959.8379 969.3312 970.7467 978.7135 990.0753 990.7193 993.8509 997.9752 1007.1534 1024.8354 1029.7169 1038.3429 1055.7166 1075.8407 1085.8279 1089.6846 1095.6828 1109.3806 1117.2301 1121.3168 1133.7965 1141.6101 1147.4648 1159.2039 1160.9890 1174.2662 1176.9994 1198.8107 1201.6613 1203.3435 1208.7863 1216.7152 1240.3877 1260.2175 1263.2606 1270.7156 1282.4349 1286.1089 1300.1959 1305.1706 1306.4049 1315.8888 1322.1218 1325.3059 1331.7560 1336.2831 1340.9618 1348.9824 1354.4651 1371.1218 1374.5946 1378.4488 1383.5822 1393.5052 1405.4206 1435.2540 1454.2630 1455.3422 1465.0440 1465.5290 1467.7867 1471.6146 1478.9707 1481.1661 1483.7343 1488.7793 1494.4802 1590.1288 1600.1554 1608.6685 1612.7970 1632.4149 2182.8520 2791.2094 2827.8572 2859.0782 2986.1097 2987.5330 2991.9994 2994.5780 3000.0641 3013.3333 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1.3194 1.3565 1.4049 1.4540 1.4111 1.5470 1.2991 3.6609 1.7262 4.0665 1.3984 1.3278 3.5538 2.2204 1.0998 1.0832 1.0828 1.0941 1.0643 1.0666 1.0845 1.0898 2.0779 1.0571 2.4645 5.9530 7.6603 5.9826 6.4025 8.8754 12.6430 1.0801 1.0717 1.0706 1.0368 1.0602 1.0615 1.0605 1.0624 1.0752 1.0688 1.0966 1.0936 1.0959 1.1019 1.1023 1.0868 1.0974 1.1016 1.1003 1.0852 1.0877 1.0890 1.0933 1.0896 1.0954 1.0996 1.0954 1.0963 1.0639 0.0003 0.0006 0.0021 0.0043 0.0057 0.0110 0.0201 0.0178 0.0259 0.0378 0.0332 0.0682 0.0461 0.0312 0.0696 0.0501 0.0519 0.0787 0.1155 0.0906 0.1124 0.1544 0.1915 0.1653 0.2996 0.2196 0.2714 0.2595 0.3290 0.2298 0.3235 0.2682 0.3213 0.2983 0.3495 0.3172 0.4264 0.4028 0.4544 0.4496 0.6137 0.4594 0.6206 0.9117 1.0995 0.5304 0.7374 0.6867 1.6983 0.9232 0.8408 0.7854 0.5689 0.9065 1.1853 0.7434 0.8458 0.5521 2.3058 0.6215 0.7631 0.6313 0.5406 1.1351 1.0188 1.3236 1.6707 0.7513 0.7804 0.7302 1.2540 1.0925 0.8297 1.1583 1.1977 0.7854 1.8898 1.5029 1.2143 0.8844 1.6026 1.5441 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