Gaussian 09 GINC-KIMIK2022 CBGUSER 000265788 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12166.inp" -scrdir="/scratch/" chk=000265788.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 000265788 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 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 13 13 4 5 10 21 6 11 22 7 8 23 7 9 24 25 26 9 27 28 29 12 30 31 12 32 33 34 35 14 15 36 37 16 17 18 38 19 39 20 40 20 41 42 1.4655 1.373 1.2072 1.5728 1.5565 1.5369 1.1088 1.5579 1.5377 1.1059 1.5556 1.5584 1.0954 1.5581 1.5564 1.0945 1.0975 1.0955 1.5481 1.1044 1.099 1.1027 1.5402 1.1022 1.1038 1.5405 1.1038 1.1015 1.1041 1.1015 1.5084 1.5047 1.1134 1.1131 1.4024 1.403 1.3977 1.0889 1.3971 1.0898 1.3984 1.0889 1.3989 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 10 3 3 3 6 6 11 3 3 3 7 7 8 4 4 4 7 7 9 5 5 5 6 6 25 1 1 1 5 5 9 6 6 6 8 8 28 3 3 3 12 12 30 4 4 4 12 12 32 10 10 10 11 11 34 1 1 2 13 13 13 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 5 10 21 10 21 21 6 11 22 11 22 22 7 8 23 8 23 23 7 9 24 9 24 24 6 25 26 25 26 26 5 9 27 9 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 2 14 14 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 118.1685 103.2975 107.1676 111.0331 114.248 110.3073 110.5273 103.0571 107.0478 110.9841 114.4072 110.8299 110.2351 102.3714 108.2315 114.4617 99.6173 116.6343 113.918 102.1028 107.4774 114.4391 101.5373 115.8857 113.9385 94.3046 113.1498 114.2252 113.4575 114.1121 107.4113 111.4765 105.1436 107.8835 104.4125 113.0579 114.6287 102.8388 111.8299 112.5215 111.6806 111.1892 106.8783 106.5803 111.2146 111.2722 111.3511 110.4781 106.0193 106.4999 111.2458 111.3675 110.3815 111.3097 106.1094 107.0588 110.2896 111.403 110.3061 111.4087 106.4159 122.5793 108.6371 128.7712 110.0899 110.1748 108.9041 111.0116 110.8292 105.7313 120.0657 119.949 119.985 119.8316 120.2031 119.9644 119.8458 120.0676 120.0825 120.2275 119.7835 119.9889 120.2171 119.7893 119.9934 119.8897 120.071 120.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 13 13 8 8 5 5 5 10 10 10 21 21 21 4 4 4 10 10 10 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 5 5 5 27 27 27 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 1 2 2 2 13 13 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 9 27 2 14 6 11 22 6 11 22 6 11 22 7 8 23 7 8 23 7 8 23 12 30 31 12 30 31 12 30 31 7 9 24 7 9 24 7 9 24 12 32 33 12 32 33 12 32 33 6 25 26 6 25 26 6 25 26 1 9 27 1 9 27 1 9 27 5 25 26 5 25 26 5 25 26 8 28 29 8 28 29 8 28 29 6 28 29 6 28 29 6 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 15 36 37 15 36 37 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 82.3732 -165.0716 -42.3215 4.7481 -176.432 -0.7782 120.2057 -119.4579 -121.7552 -0.7713 119.5652 117.448 -121.5682 -1.2317 -34.1754 70.4399 -161.3317 81.8712 -173.5135 -45.2852 -152.9063 -48.291 79.9373 -13.6516 -135.1896 106.8547 -127.4285 111.0334 -6.9222 107.4652 -14.0728 -132.0285 35.3925 -70.9854 161.4 -80.4388 173.1834 45.5687 154.1796 47.8018 -79.8129 14.888 -105.4354 136.4139 128.3813 8.0579 -110.0929 -105.9253 133.7514 15.6006 54.5265 -63.2703 173.4149 -56.6983 -174.495 62.1902 -179.7231 62.4801 -60.8347 44.2382 -68.7762 165.982 150.7732 37.7589 -87.483 -84.2985 162.6872 37.4453 -55.0059 62.538 -173.9863 55.9263 173.4702 -63.054 179.9382 -62.5179 60.9578 73.2817 -166.7534 -46.4426 -33.4937 86.4711 -153.218 -158.8133 -38.8485 81.4624 -120.1212 119.8107 0.5218 -2.6588 -122.7269 117.9842 121.5819 1.5139 -117.775 23.1077 -96.923 145.1382 144.5589 24.5282 -93.4106 -97.9074 142.0619 24.1231 -23.591 96.4292 -145.6179 97.288 -142.6919 -24.739 -145.1536 -25.1334 92.8194 98.6821 -24.0784 -139.6187 -82.5934 154.6461 39.1058 -98.5486 81.2606 23.7187 -156.4721 140.9044 -39.2864 -179.581 0.7427 0.6099 -179.0665 179.6088 -1.1278 -0.5818 178.6815 -0.2018 179.9015 179.4753 -0.4214 0.1454 179.9888 -179.1179 0.7255 -0.2343 179.9277 179.6622 -0.1758 0.2626 -179.8993 -179.5805 0.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F 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= 13530 NPrTT= 68382 LenC2= 12367 LenP2D= 39889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.05D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00198 0.00285 0.00392 0.00530 0.00653 0.01597 0.01643 0.01726 0.01931 0.02053 0.02095 0.02098 0.02109 0.02112 0.02122 0.02139 0.02284 0.02365 0.02444 0.02794 0.03112 0.03195 0.03836 0.03985 0.04142 0.04328 0.04425 0.04561 0.04759 0.04873 0.04948 0.05035 0.05209 0.05335 0.05374 0.05447 0.05505 0.05764 0.05892 0.05974 0.06099 0.06329 0.06398 0.06717 0.06779 0.06826 0.06942 0.07046 0.07645 0.08353 0.08590 0.09107 0.09424 0.09702 0.10368 0.10705 0.11029 0.12839 0.12857 0.15733 0.15978 0.15996 0.16005 0.16013 0.16547 0.17559 0.19758 0.20581 0.21162 0.21727 0.22017 0.22546 0.22738 0.23543 0.23962 0.24458 0.25371 0.25611 0.26034 0.26165 0.27061 0.27610 0.27755 0.27911 0.28621 0.29215 0.31394 0.32193 0.32228 0.32315 0.33027 0.33064 0.33199 0.33278 0.33401 0.33456 0.33488 0.33526 0.33550 0.33824 0.33976 0.34137 0.34229 0.34363 0.34782 0.34915 0.34930 0.34946 0.35031 0.35419 0.37028 0.41690 0.41955 0.44948 0.45722 0.46158 0.46944 0.48015 0.83275 RFO step: Lambda=-2.43555234D-08. 1 2 3 0.00194722 0.00000167 0.00000000 0.00000067 0.00000002 0.00000002 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 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 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 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1.82297 1.95910 1.92760 1.96981 1.91155 1.87315 1.82499 1.92554 1.96257 1.91238 1.96915 1.86962 1.80534 1.91638 1.97391 1.91708 1.97295 1.87766 2.16217 1.93222 2.18844 1.93157 1.90683 1.87034 1.92695 1.92342 1.90365 2.10711 2.09853 2.07748 2.10417 2.08630 2.09271 2.10236 2.08380 2.09698 2.09644 2.09115 2.09559 2.09843 2.09058 2.09418 2.08746 2.09777 2.09796 1.36820 -2.90399 -0.75996 0.05458 -3.06016 -0.01496 2.11904 -2.07940 -2.13472 -0.00072 2.08403 2.06168 -2.08750 -0.00275 -0.59364 1.23012 -2.81720 1.41230 -3.04713 -0.81126 -2.67868 -0.85493 1.38094 -0.41204 -2.55194 1.64166 -2.39076 1.75253 -0.33706 1.69249 -0.44740 -2.53699 0.61813 -1.23129 2.82027 -1.38846 3.04530 0.81368 2.69271 0.84329 -1.38833 0.41346 -1.64134 2.55585 2.39198 0.33719 -1.74881 -1.68556 2.54283 0.45683 0.95268 -1.11340 3.00702 -1.00510 -3.07119 1.04924 -3.13501 1.08209 -1.08067 0.86260 -1.19347 2.95773 2.72256 0.66650 -1.46549 -1.38496 2.84216 0.71017 -0.96336 1.08966 -3.02129 0.98389 3.03691 -1.07404 -3.14028 -1.08726 1.08497 1.28009 -2.92546 -0.80120 -0.58367 1.49396 -2.66496 -2.77023 -0.69260 1.43167 -2.16393 2.03500 -0.05906 -0.05175 -2.13601 2.05312 2.04451 -0.03975 -2.13381 0.67184 -1.37348 2.81234 2.80473 0.75941 -1.33796 -1.39285 2.84502 0.74765 -0.67325 1.37157 -2.81439 1.39052 -2.84783 -0.75062 -2.81136 -0.76653 1.33069 1.62119 -0.50410 -2.56431 -1.49305 2.66484 0.60464 -1.92946 1.19897 0.18396 -2.97079 2.28807 -0.86669 3.13639 -0.00680 0.00780 -3.13539 -3.13491 -0.00274 -0.00625 3.12592 -0.00395 3.13637 3.13924 -0.00362 0.00086 -3.13976 -3.13124 0.01133 -0.00153 3.13995 3.14133 -0.00037 0.00307 -3.13841 -3.13950 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.008042 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.454079e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 13 13 4 5 10 21 6 11 22 7 8 23 7 9 24 25 26 9 27 28 29 12 30 31 12 32 33 34 35 14 15 36 37 16 17 18 38 19 39 20 40 20 41 42 1.4981 1.3933 1.2533 1.5878 1.5592 1.5561 1.1038 1.5588 1.5555 1.1063 1.559 1.5563 1.1009 1.56 1.56 1.1029 1.1032 1.1057 1.5608 1.1043 1.1044 1.104 1.5515 1.1045 1.1082 1.5515 1.1087 1.1051 1.1078 1.1054 1.5269 1.5307 1.1017 1.104 1.4168 1.4188 1.4143 1.0967 1.4123 1.0964 1.4137 1.0959 1.415 1.0959 1.0958 -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 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 8 4 4 4 5 5 10 3 3 3 6 6 11 3 3 3 7 7 8 4 4 4 7 7 9 5 5 5 6 6 25 1 1 1 5 5 9 6 6 6 8 8 28 3 3 3 12 12 30 4 4 4 12 12 32 10 10 10 11 11 34 1 1 2 13 13 13 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 5 10 21 10 21 21 6 11 22 11 22 22 7 8 23 8 23 23 7 9 24 9 24 24 6 25 26 25 26 26 5 9 27 9 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 2 14 14 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 116.6533 103.2061 105.8991 111.5025 115.2111 110.8042 109.944 102.9016 105.7282 111.281 116.1285 110.4482 110.0334 102.282 109.258 114.4147 99.2465 116.9032 113.2144 102.119 108.2435 114.0149 100.9331 116.2152 113.891 94.5978 112.9732 113.4131 113.8839 113.1641 108.4452 113.3007 108.5712 107.0427 104.1829 110.3995 113.4635 102.9172 111.5241 112.6517 110.9833 110.703 108.0523 104.4489 112.2485 110.4412 112.8634 109.5193 107.3277 104.565 110.3237 112.4483 109.57 112.824 107.1224 103.4363 109.7979 113.1006 109.8345 113.0452 107.5846 123.885 110.706 125.3894 110.658 109.258 107.1648 110.41 110.1994 109.078 120.73 120.2342 119.0316 120.559 119.5372 119.9038 120.4567 119.3932 120.1479 120.1173 119.8137 120.069 120.2308 119.7818 119.9874 119.6032 120.1938 120.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 5 5 5 10 10 10 21 21 21 4 4 4 10 10 10 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 5 5 5 27 27 27 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 1 2 2 2 13 13 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 9 27 2 14 6 11 22 6 11 22 6 11 22 7 8 23 7 8 23 7 8 23 12 30 31 12 30 31 12 30 31 7 9 24 7 9 24 7 9 24 12 32 33 12 32 33 12 32 33 6 25 26 6 25 26 6 25 26 1 9 27 1 9 27 1 9 27 5 25 26 5 25 26 5 25 26 8 28 29 8 28 29 8 28 29 6 28 29 6 28 29 6 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 15 36 37 15 36 37 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 78.4203 -166.3575 -43.5157 3.1376 -175.3251 -0.8558 121.4117 -119.1407 -122.3067 -0.0392 119.4084 118.128 -119.6045 -0.1569 -34.0148 70.4778 -161.4154 80.9138 -174.5936 -46.4867 -153.4815 -48.9889 79.118 -23.6124 -146.2216 94.05 -136.9816 100.4092 -19.3192 96.9711 -25.6381 -145.3665 35.4142 -70.5498 161.5924 -79.5534 174.4827 46.6249 154.2819 48.3179 -79.5399 23.6905 -94.0385 146.4416 137.0502 19.3212 -100.1987 -96.5765 145.6944 26.1746 54.5842 -63.7931 172.2858 -57.5906 -175.9679 60.111 -179.6254 61.9973 -61.9238 49.433 -68.3749 169.4745 156.0024 38.1945 -83.9561 -79.3413 162.8508 40.7002 -55.1954 62.4399 -173.1002 56.3717 174.007 -61.5331 -179.9251 -62.2898 62.1701 73.3504 -167.6118 -45.9067 -33.4366 85.6012 -152.6937 -158.7211 -39.6832 82.0219 -123.9902 116.5959 -3.3877 -2.9718 -122.3857 117.6307 117.1357 -2.2782 -122.2618 38.4981 -78.6807 161.1451 160.705 43.5262 -76.6481 -79.7953 163.0259 42.8517 -38.5781 78.575 -161.2618 79.6657 -163.1812 -43.018 -161.0844 -43.9313 76.2318 92.9781 -28.7922 -146.8449 -85.4564 152.7733 34.7206 -110.5594 68.6913 10.531 -170.2184 131.0952 -49.6541 179.7031 -0.3879 0.4435 -179.6475 -179.6207 -0.1581 -0.3574 179.1053 -0.2246 179.7015 179.8667 -0.2072 0.0523 -179.8969 -179.4063 0.6445 -0.0858 179.9074 179.9883 -0.0185 0.1714 -179.8219 -179.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264387 0.000000 2.796914 4.093320 0.000000 3.408410 5.205822 1.572831 0.000000 2.499709 3.316167 1.556493 2.454105 0.000000 3.412022 5.088631 2.451141 1.557921 2.282899 0.000000 3.661712 4.669395 2.424905 2.423390 1.555626 1.558136 0.000000 1.465470 2.730335 2.523705 2.967279 1.558412 2.426869 2.378794 0.000000 2.393622 4.189674 2.955837 2.511168 2.454816 1.556404 2.412518 1.548067 0.000000 4.230469 5.121180 1.536949 2.502612 2.598041 3.530227 3.166367 3.928574 4.386058 0.000000 4.887634 6.519752 2.501290 1.537712 3.516933 2.602213 3.150187 4.385421 3.920791 2.477378 0.000000 5.210454 6.474919 2.466890 2.466403 3.685319 3.695337 3.739340 4.870947 4.865363 1.540227 1.540469 0.000000 1.372981 1.207217 3.610958 4.576567 3.210446 4.652972 4.591412 2.435638 3.678808 4.804232 5.962853 6.011144 0.000000 2.341826 2.452227 4.416164 5.304262 4.449009 5.670442 5.847309 3.726170 4.694449 5.513749 6.639233 6.605554 1.508433 0.000000 3.211892 3.205533 4.345368 5.436218 4.731032 6.142644 6.221602 4.481875 5.494782 5.081282 6.536957 6.181933 2.469586 1.504719 0.000000 3.625575 4.279293 4.074687 4.981985 4.901984 5.986560 6.271504 4.841817 5.574234 4.656665 5.895842 5.489592 3.379243 2.518997 1.402408 0.000000 4.245901 3.498242 5.158156 6.452396 5.400487 7.130717 6.950236 5.342117 6.553180 5.630205 7.447742 6.875009 3.221423 2.518016 1.402988 2.429360 0.000000 4.866778 5.319698 4.703643 5.679242 5.703474 6.866152 7.046482 5.939896 6.689031 4.851805 6.296998 5.589187 4.582558 3.801989 2.422891 1.397683 2.798896 0.000000 5.342830 4.715818 5.664626 7.000233 6.135150 7.879856 7.654179 6.352312 7.521031 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1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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 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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 1.13236 0.85927 0.94833 0.89488 0.99438 1.24369 1.20414 0.14519 0.45339 0.39382 1.13244 0.85923 0.97293 0.83119 1.30683 1.03184 1.07680 0.43061 0.33987 0.22037 1.17433 0.81397 0.72043 0.59704 0.90795 0.85654 0.85237 0.14276 0.02186 -0.00089 1.17436 0.81403 0.72386 0.57253 0.84669 0.86016 0.90276 -0.00876 0.03241 0.16575 1.17436 0.81401 0.72588 0.60766 0.86071 0.84934 0.90138 0.09488 0.01842 0.22730 1.17438 0.81406 0.72650 0.58683 0.90096 0.85524 0.84553 0.22045 0.03794 0.04611 1.17430 0.81414 0.72126 0.64792 0.86060 0.92813 0.87090 0.10536 0.31516 0.10912 1.17447 0.81395 0.74538 0.58469 0.72300 0.94905 0.86641 -0.01484 0.17465 0.05869 1.17427 0.81413 0.72333 0.65133 0.88298 0.89489 0.89334 0.16560 0.16409 0.17431 1.17428 0.81418 0.72457 0.63378 0.90833 0.86178 0.89919 0.22887 0.12240 0.17105 1.17429 0.81418 0.72537 0.62870 0.89685 0.86906 0.90209 0.16857 0.13648 0.22444 1.17431 0.81423 0.72748 0.60008 0.87721 0.89484 0.88650 0.14016 0.15340 0.16060 1.17455 0.81390 0.80742 0.21501 0.86136 0.75183 0.86524 0.03242 0.14240 0.06472 1.17416 0.81412 0.71976 0.74798 0.89753 0.90772 0.91345 0.16323 0.15505 0.19590 1.17437 0.81397 0.75820 0.36558 0.83491 0.89481 0.86718 0.05160 -0.16644 -0.04854 1.17437 0.81404 0.75389 0.52692 0.84609 0.91413 0.86902 0.22350 0.04294 0.23328 1.17436 0.81403 0.75335 0.53860 0.83174 0.93629 0.86072 0.14751 0.17596 0.14984 1.17439 0.81412 0.75602 0.50979 0.83163 0.93105 0.85897 0.11565 0.12932 0.11479 1.17439 0.81412 0.75679 0.50687 0.83971 0.91338 0.86697 0.20096 -0.03168 0.18329 1.17439 0.81415 0.75552 0.52063 0.83640 0.93052 0.85464 0.15700 0.11104 0.09011 0.51885 0.20847 0.52107 0.25012 0.51961 0.19715 0.52253 0.22890 0.51858 0.24044 0.51849 0.24669 0.51583 0.20578 0.51827 0.24682 0.51242 0.25949 0.51753 0.24599 0.51777 0.26374 0.51764 0.26331 0.51871 0.25398 0.51727 0.27256 0.51765 0.27065 0.50494 0.25785 0.50434 0.26090 0.51897 0.23337 0.51739 0.22968 0.51959 0.24950 0.51912 0.25057 0.51941 0.24764 -0.7764 1.1763 -1.2473 1.8821 -112.4551 -117.7703 -119.0566 3.6960 0.5699 3.5801 3.9722 -1.3430 -2.6292 3.6960 0.5699 3.5801 31.2118 9.0870 -4.1204 20.4291 -4.5507 28.2780 10.2907 7.2264 -16.3521 7.2294 -5130.2037 -2127.5737 -659.5293 85.1912 163.0667 112.2233 13.3066 30.4996 -5.7515 -1126.9222 -952.9167 -479.3787 19.5084 -18.2807 15.2813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336478 0.000000 2.918531 4.155046 0.000000 3.566002 5.306211 1.587834 0.000000 2.551636 3.291093 1.559159 2.466447 0.000000 3.526851 5.141150 2.461002 1.558848 2.292200 0.000000 3.726438 4.624082 2.428099 2.425870 1.559016 1.560041 0.000000 1.498075 2.780876 2.540430 2.993430 1.556324 2.440928 2.373271 0.000000 2.483862 4.283144 2.971832 2.527081 2.459368 1.559987 2.406331 1.560774 0.000000 4.366047 5.172442 1.556062 2.509233 2.630430 3.543862 3.185299 3.967483 4.414634 0.000000 5.049614 6.592102 2.505972 1.555515 3.537156 2.642979 3.180633 4.424767 3.966053 2.435768 0.000000 5.294665 6.512095 2.456290 2.457741 3.760927 3.770728 3.887545 4.908721 4.898092 1.551527 1.551470 0.000000 1.393286 1.253301 3.720826 4.725780 3.221754 4.741948 4.602474 2.461324 3.766365 4.925174 6.105318 6.083520 0.000000 2.403566 2.473619 4.611334 5.576576 4.514565 5.863586 5.935354 3.798886 4.867953 5.717273 6.911736 6.743913 1.526919 0.000000 3.239626 3.265407 4.487222 5.633024 4.776347 6.275932 6.288533 4.523878 5.603040 5.250572 6.734706 6.243256 2.514661 1.530672 0.000000 3.803913 4.480807 4.559090 5.486962 5.259504 6.399251 6.667613 5.090387 5.872409 5.222571 6.447915 5.901713 3.542465 2.562510 1.416764 0.000000 4.136955 3.414771 4.951498 6.327668 5.130675 6.971148 6.687719 5.176788 6.453238 5.395809 7.274877 6.563374 3.165520 2.557957 1.418827 2.443625 0.000000 5.000820 5.517547 5.088756 6.070105 6.004414 7.191726 7.387464 6.135616 6.910697 5.355983 6.744344 5.913180 4.734837 3.864394 2.458620 1.414266 2.824465 0.000000 5.256009 4.689997 5.440615 6.837371 5.888962 7.702601 7.402831 6.204684 7.408134 5.522709 7.536950 6.571908 4.456961 3.859112 2.457472 2.822350 1.412323 2.444824 0.000000 5.624732 5.608069 5.508376 6.724161 6.293665 7.808332 7.733281 6.632960 7.617072 5.507105 7.289837 6.258855 5.111096 4.374589 2.843944 2.450536 2.451386 1.413699 1.415011 0.000000 2.465291 3.822859 1.103829 2.241545 2.207253 3.211368 3.377821 2.703255 3.290026 2.193521 3.262468 3.015546 3.152046 3.749450 3.496448 3.464657 4.105434 4.059403 4.616013 4.600676 0.000000 3.522756 5.571975 2.240619 1.106345 3.223753 2.204323 3.378771 3.331779 2.673952 3.263870 2.196065 3.016093 4.768187 5.373465 5.448713 5.101667 6.343525 5.740219 6.865753 6.599447 2.393977 0.000000 3.012129 2.903404 2.249882 3.461529 1.100912 3.346232 2.279423 2.232685 3.445147 2.865299 4.337533 4.259429 3.206138 4.533499 4.696937 5.386930 4.752225 6.045627 5.484434 6.092967 2.732984 4.233201 0.000000 4.517501 6.174259 3.456778 2.246258 3.344768 1.102870 2.273788 3.426159 2.245762 4.345716 2.878108 4.270839 5.775564 6.874987 7.324451 7.373821 8.060526 8.149269 8.773187 8.818929 4.223026 2.728091 4.353143 0.000000 4.649812 5.401562 2.715569 2.713920 2.233898 2.246015 1.103246 3.394172 3.426213 2.898594 2.893602 3.470783 5.445876 6.735026 6.894724 7.201715 7.159612 7.745481 7.703628 7.986551 3.795963 3.797332 2.692234 2.699623 0.000000 4.112943 4.720857 3.441395 3.438803 2.241206 2.239048 1.105691 2.625120 2.672657 4.219339 4.214412 4.975878 4.884906 6.326708 6.871693 7.403865 7.238886 8.220980 8.069809 8.532369 4.298037 4.298679 2.699686 2.689683 1.792100 0.000000 2.105571 2.503866 3.501856 4.010138 2.199942 3.203408 2.812023 1.104302 2.242325 4.797868 5.372901 5.855231 2.597123 4.062886 4.984566 5.774010 5.503530 6.869996 6.641324 7.255601 3.692915 4.406412 2.479651 4.060031 3.835165 2.629318 0.000000 3.211257 4.733865 4.002295 3.498082 3.235880 2.217515 2.876218 2.211366 1.104374 5.385768 4.816305 5.866041 4.363761 5.520932 6.438584 6.808416 7.277902 7.915259 8.320032 8.611589 4.367729 3.660120 4.098835 2.508924 3.907006 2.719201 2.396353 0.000000 2.459919 4.629816 3.286453 2.692086 3.198216 2.231349 3.370571 2.207516 1.103996 4.780176 4.170592 5.086210 3.837552 4.632825 5.368257 5.442151 6.408936 6.526051 7.349513 7.406186 3.309282 2.365982 4.193541 2.771902 4.309300 3.762178 2.987502 1.787201 0.000000 4.621837 5.130396 2.223240 3.431727 3.243025 4.519200 4.105347 4.504635 5.184684 1.104526 3.419514 2.226855 4.912736 5.508757 4.782859 4.741642 4.725064 4.661162 4.642008 4.613015 2.394843 4.004035 3.201020 5.388005 3.875243 5.077863 5.286157 6.188093 5.468120 0.000000 4.868910 5.366848 2.203160 3.047873 2.664798 3.685991 2.906300 4.185993 4.685921 1.108194 2.831701 2.187307 5.357204 6.339526 5.976949 6.132743 5.972197 6.293570 6.134690 6.297030 3.051015 4.000612 2.678617 4.407678 2.333417 3.813598 4.835014 5.520152 5.266217 1.782468 0.000000 5.572487 6.920413 3.043425 2.201556 3.672410 2.682350 2.897926 4.679133 4.199593 2.831378 1.108707 2.188294 6.601167 7.578445 7.487807 7.346333 7.931083 7.670308 8.229971 8.109270 3.996979 3.054037 4.392626 2.698554 2.324020 3.804775 5.481354 4.878499 4.633708 3.894002 2.787194 0.000000 5.725752 7.474488 3.432070 2.225712 4.518445 3.256550 4.100554 5.206844 4.503955 3.420794 1.105137 2.226785 6.869034 7.553786 7.372459 6.913979 8.026658 7.172971 8.249182 7.849559 4.008511 2.402330 5.384424 3.213971 3.868518 5.072007 6.189984 5.299014 4.507660 4.301235 3.893927 1.781021 0.000000 5.391905 6.748980 2.845996 2.847203 4.346734 4.351976 4.699071 5.298760 5.275816 2.190606 2.191028 1.107795 6.159294 6.575395 5.933363 5.359973 6.342651 5.240901 6.240973 5.709636 3.013341 3.012092 4.870172 4.877097 4.447427 5.804497 6.320544 6.311103 5.241070 2.476719 3.088081 3.089571 2.479013 0.000000 6.333872 7.387901 3.440625 3.441563 4.590114 4.603294 4.551052 5.861526 5.857470 2.230489 2.229755 1.105442 7.059682 7.742072 7.160122 6.819310 7.342659 6.679927 7.211729 6.884578 4.050117 4.050527 4.956669 4.972365 3.899539 5.581962 6.744239 6.767334 6.117900 2.724156 2.473079 2.474044 2.720503 1.785819 0.000000 2.466328 3.295411 4.837385 5.521245 4.874466 5.810530 6.161852 3.954809 4.704239 6.074266 6.911211 6.901429 2.157548 1.101740 2.175547 2.653334 3.460766 4.062629 4.628798 4.872574 3.939956 5.117468 5.120733 6.735123 7.022124 6.574916 4.328534 5.329159 4.237343 5.977935 6.788621 7.648725 7.416955 6.644789 7.955465 0.000000 3.257854 2.652131 5.594363 6.603060 5.318984 6.769700 6.730931 4.543020 5.685556 6.660909 7.952486 7.770005 2.131942 1.103967 2.174545 3.341078 2.798042 4.540065 4.154598 4.868543 4.787183 6.438829 5.196674 7.775099 7.552155 6.998169 4.573065 6.207917 5.507361 6.402402 7.201610 8.569651 8.625767 7.632474 8.743090 1.796573 0.000000 3.694711 4.861226 4.651389 5.283033 5.405045 6.170966 6.686490 5.030699 5.553572 5.503672 6.318128 5.986926 3.742401 2.763338 2.177563 1.096653 3.437677 2.179276 3.919000 3.443090 3.559410 4.700771 5.734782 7.061235 7.295422 7.422041 5.783160 6.461562 4.941756 5.207443 6.470443 7.271688 6.647877 5.387170 6.972702 2.399156 3.620040 0.000000 4.276188 2.936495 5.307972 6.741626 5.170616 7.179246 6.712408 5.176132 6.592013 5.784582 7.743272 7.098618 3.076686 2.752292 2.177640 3.436081 1.096392 3.920814 2.179934 3.445205 4.606158 6.874152 4.621424 8.279504 7.211678 7.117239 5.284914 7.306398 6.684554 5.172827 6.188785 8.282967 8.579313 7.025920 7.853005 3.809051 2.678357 4.341829 0.000000 5.686361 6.481227 5.542206 6.315265 6.641448 7.562975 7.916617 6.791124 7.374577 5.729099 6.847363 6.009917 5.612378 4.738942 3.448486 2.177698 3.920374 1.095919 3.439783 2.179935 4.540608 5.864284 6.801286 8.439709 8.225999 8.817426 7.617045 8.405611 6.886677 5.079733 6.741276 7.844928 7.120283 5.178364 6.732477 4.745601 5.462491 2.505869 5.016719 0.000000 6.082339 5.195513 6.106947 7.581751 6.454611 8.409698 7.941602 6.901986 8.188515 6.002590 8.185152 7.121966 5.192800 4.732443 3.447801 3.918252 2.175598 3.439013 1.095909 2.180231 5.403466 7.720900 5.894571 9.486617 8.154983 8.565203 7.247828 9.074403 8.230897 5.046754 6.474176 8.794703 8.955051 6.871217 7.644358 5.593199 4.888199 5.014901 2.507329 4.347320 0.000000 6.642033 6.617189 6.214706 7.400212 7.101384 8.581502 8.483300 7.576575 8.522108 5.978610 7.778370 6.603504 6.170762 5.470396 3.939748 3.444366 3.444624 2.181181 2.182462 1.095808 5.380689 7.296871 6.875590 9.561979 8.626010 9.328247 8.227704 9.545141 8.320221 5.001234 6.747088 8.594332 8.293226 5.995801 7.090104 5.948371 5.943494 4.349070 4.351026 2.513912 2.514023 0.000000 0.5102910 0.2427921 0.1917665 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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 42 42 42 1.00e+00 60 F 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= 13530 NPrTT= 68382 LenC2= 12320 LenP2D= 39564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 241 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.020011870323 -848.058052022149 -0.038040151825 -848.322278410792 -0.264226388643 -848.294780345661 0.027498065131 -848.423461911931 -0.128681566270 -848.430407616387 -0.006945704456 -848.430777390621 -0.000369774234 -848.430883033911 -0.000105643290 -848.430885671819 -0.000002637908 -848.431022159011 -0.000136487192 -848.431022594372 -0.000000435361 -848.431022544596 0.000000049776 -848.431022788673 -0.000000244077 -848.431022822961 -0.000000034288 -848.431022824379 -0.000000001418 -848.431022824493 -0.000000000114 -848.431022824518 -0.000000000025 -848.431022825 17 8.448789930936e+02 -5.162136404858e+03 1.875405670014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05462483e-01 4.62788508e-01 -4.90719942e-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 8 8 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 -0.000425686 0.004597878 -0.016117353 0.009079976 -0.026628337 0.064410000 0.006647361 -0.005744721 -0.002472551 -0.001980884 -0.004840764 -0.003540656 -0.003863379 -0.005153510 -0.000931342 0.003151744 -0.002607920 -0.000884442 0.002458912 0.004259105 -0.003507159 -0.002012873 0.001891006 -0.000647036 -0.009722932 -0.000494544 0.000407164 0.003343635 0.002676999 0.006258481 -0.004858645 0.004321636 -0.001575850 0.000333310 0.011346439 0.000287583 -0.002650011 0.013063480 -0.051679844 0.009576192 -0.015085463 -0.015100520 0.000172048 -0.006276487 -0.004362727 -0.003362914 0.001333880 -0.003096096 0.001489748 -0.004229071 0.004087837 -0.002733565 0.009471780 -0.005272401 0.006721826 0.000334478 0.008667749 0.004798290 0.008949376 0.002554814 -0.003703312 0.001204868 0.002403927 -0.000635244 -0.001236797 -0.000149771 0.002574640 -0.000583125 0.002736239 -0.004675361 0.001207759 -0.002543354 -0.000649082 0.004225506 0.001819098 -0.001666763 -0.006670010 0.000786377 -0.001730715 0.001564191 0.001977552 -0.002989363 -0.002994466 0.001693080 0.001570919 0.000872218 0.000557342 0.001745920 0.000765997 0.000839672 -0.002032178 -0.001640630 0.001610672 -0.001463969 -0.002129083 0.001814674 -0.001329905 0.001409508 -0.001931863 0.001430330 0.000274890 -0.001576398 -0.000864752 0.003128208 0.001338532 -0.001311700 0.001715850 0.008071266 -0.003035414 0.003984753 0.003783789 -0.002857671 -0.001291334 -0.004094616 0.000644864 -0.003932367 0.001260430 -0.000767448 0.004129591 -0.002448651 0.003154029 0.000308495 0.003391896 0.002430024 0.004500736 0.001174457 0.064410000 0.008947922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.443501782938 -848.443557880483 -0.000056097545 -848.443535915457 0.000021965026 -848.443536271529 -0.000000356073 -848.443536558686 -0.000000287157 -848.443536668575 -0.000000109888 -848.443536688071 -0.000000019496 -848.443536689853 -0.000000001782 -848.443536690048 -0.000000000194 -848.443536690052 -0.000000000004 -848.443536690 10 8.440581349516e+02 -5.121148831231e+03 1.855421045987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 V V V V V V V V V V V V V V V -18.800460 -18.756315 -10.025292 -9.952775 -9.922891 -9.916288 -9.908548 -9.907727 -9.907672 -9.907364 -9.904588 -9.898671 -9.897617 -9.893458 -9.890741 -9.889029 -9.886825 -9.883990 -9.882985 -9.880837 -1.002053 -0.925783 -0.797402 -0.780804 -0.731037 -0.715831 -0.675207 -0.665179 -0.659002 -0.636681 -0.614572 -0.607468 -0.547792 -0.547348 -0.525651 -0.513457 -0.499463 -0.487951 -0.464178 -0.457111 -0.450518 -0.440227 -0.430511 -0.415330 -0.409503 -0.403564 -0.393360 -0.391086 -0.379388 -0.374428 -0.364180 -0.354851 -0.351902 -0.344179 -0.331856 -0.326694 -0.317523 -0.310331 -0.305517 -0.302752 -0.299968 -0.293881 -0.288296 -0.282428 -0.277249 -0.267680 -0.262129 -0.259890 -0.258097 -0.243227 -0.230806 -0.226754 -0.214470 -0.052526 -0.039881 -0.029086 0.054746 0.081534 0.087747 0.091337 0.095259 0.096480 0.105761 0.108284 0.113350 0.118167 0.123727 0.128076 0.132096 0.134861 0.136860 0.140472 0.147905 0.150791 0.153647 0.155685 0.159560 0.165262 0.169791 0.170960 0.179714 0.181897 0.189809 0.193261 0.198837 0.206674 0.209328 0.215123 0.225088 0.228347 0.230141 0.238373 0.239590 0.251928 0.254635 0.267551 0.274912 0.277850 0.280518 0.287969 0.291414 0.298432 0.310663 0.312114 0.315067 0.323821 0.326352 0.331921 0.341067 0.342982 0.349734 0.363090 0.365078 0.372519 0.375275 0.383547 0.391152 0.398231 0.402802 0.411032 0.414858 0.426164 0.428373 0.435751 0.438784 0.440087 0.448034 0.448955 0.453538 0.459856 0.464794 0.471064 0.473826 0.476860 0.486663 0.491895 0.504402 0.514022 0.522014 0.527691 0.536023 0.547704 0.553083 0.566661 0.590030 0.601871 0.613256 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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 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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 1.13242 0.85923 0.95123 0.90954 0.98611 1.23461 1.19198 0.16863 0.44985 0.39458 1.13253 0.85916 0.97505 0.85812 1.30535 1.02497 1.04697 0.44456 0.35915 0.23744 1.17436 0.81403 0.72025 0.59828 0.90267 0.85036 0.85324 0.13491 0.01627 0.02414 1.17438 0.81406 0.72254 0.58549 0.84225 0.85429 0.90296 0.00577 0.02349 0.16531 1.17436 0.81402 0.72522 0.60997 0.86188 0.85225 0.89483 0.09792 0.01133 0.21536 1.17438 0.81408 0.72557 0.59048 0.90127 0.85383 0.84241 0.22206 0.02899 0.03687 1.17432 0.81414 0.72076 0.65304 0.85479 0.92176 0.87291 0.10246 0.31335 0.11286 1.17451 0.81395 0.74410 0.59509 0.71290 0.95143 0.85724 -0.01559 0.16744 0.06032 1.17429 0.81415 0.72246 0.65795 0.87155 0.89470 0.89601 0.16725 0.16824 0.17682 1.17432 0.81420 0.72406 0.64263 0.91113 0.85251 0.88889 0.24190 0.11546 0.14829 1.17432 0.81419 0.72432 0.64014 0.88604 0.86266 0.90311 0.14537 0.13777 0.22879 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0.51599 0.24936 0.51357 0.23109 0.51608 0.25765 0.51585 0.25733 0.51585 0.25528 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 O O 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 -0.278180 -0.243297 -0.088517 -0.090549 -0.257165 -0.189954 -0.540386 -0.061395 -0.543415 -0.513387 -0.516724 -0.419490 0.285790 -0.665830 0.453998 -0.407524 -0.373372 -0.224554 -0.219796 -0.242667 0.260406 0.226725 0.278698 0.239571 0.231212 0.228433 0.274939 0.235368 0.227733 0.230780 0.208828 0.210265 0.221069 0.201736 0.214088 0.232833 0.241761 0.234656 0.255342 0.226274 0.226822 0.228876 0.00000 -3.40706794e-01 5.06202348e-01 -5.00890178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8660 1.2866 -1.2731 2.0066 -114.0508 -118.5078 -117.1141 4.8362 -0.2810 3.8336 2.5068 -1.9502 -0.5565 4.8362 -0.2810 3.8336 10.7058 10.6337 0.0539 20.3091 0.3562 21.6736 18.1893 9.8946 -14.8858 6.0590 -5345.0395 -2186.4452 -725.9200 100.7136 195.8949 106.8838 -5.3418 96.7050 -35.5134 -1134.8926 -957.6523 -497.9590 5.3925 1.1603 22.3918 0 -848.4435367 7.668E-9 1.478E-5 1.8637238,-1.449952,-0.4137719,3.5956326,-0.2089165,2.8501697 C01 [X(C18H22O2)] -0.3407068 0.5062023 -0.5008902 @ 0.000039044 -0.000007117 0.000022728 -0.000008401 -0.000008405 0.000021319 -0.000016955 0.000003137 -0.000015136 0.000031366 0.000019113 0.000014880 0.000008545 -0.000016666 -0.000018748 -0.000003992 -0.000017350 0.000007003 -0.000014928 0.000015576 -0.000020025 0.000004149 0.000020974 0.000031664 -0.000045729 -0.000001555 -0.000020980 -0.000004420 0.000009211 -0.000000419 -0.000007986 0.000015258 0.000005574 0.000017630 -0.000006235 -0.000007156 -0.000050697 0.000001652 -0.000070013 -0.000006991 0.000040593 0.000038020 0.000004125 -0.000021871 -0.000031546 -0.000002847 -0.000013624 0.000007794 0.000005189 -0.000006241 0.000007804 0.000005655 -0.000008218 0.000001662 -0.000002129 -0.000006114 0.000000043 0.000004881 -0.000008328 -0.000004825 0.000005687 -0.000001880 -0.000003909 0.000001293 0.000003545 0.000005301 -0.000001618 -0.000001185 0.000002424 -0.000002239 0.000009788 0.000008583 0.000005834 0.000007242 0.000005557 -0.000010604 0.000006251 0.000004061 -0.000007282 0.000004116 0.000007479 0.000002845 0.000006122 -0.000003799 0.000006506 0.000005704 0.000001182 0.000005479 0.000001066 0.000006135 0.000007202 0.000000909 0.000014248 -0.000000674 0.000008361 0.000002242 0.000005913 0.000004747 0.000005311 0.000016190 0.000015518 -0.000001162 0.000010033 0.000000216 0.000002074 -0.000006622 -0.000012517 -0.000009097 -0.000003086 -0.000018154 -0.000010588 -0.000000892 -0.000005322 -0.000001787 -0.000005948 -0.000011612 -0.000000477 0.000004187 -0.000005007 -0.000000186 0.000004799 -0.000012840 -0.000000471 0.000007492 -0.000008860 -0.000002764 248.19139999999987 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265788 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13819.inp" -scrdir="/scratch/" chk=000265788-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 000265788 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000593 0.000114 0.109742 0.026753 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.125452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.2261385397 244 568 244 73 73 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336478 0.000000 2.918530 4.155046 0.000000 3.566002 5.306212 1.587834 0.000000 2.551636 3.291094 1.559159 2.466447 0.000000 3.526851 5.141150 2.461002 1.558849 2.292199 0.000000 3.726437 4.624083 2.428099 2.425870 1.559015 1.560041 0.000000 1.498075 2.780876 2.540430 2.993430 1.556324 2.440928 2.373272 0.000000 2.483861 4.283144 2.971831 2.527080 2.459367 1.559987 2.406331 1.560774 0.000000 4.366047 5.172442 1.556062 2.509232 2.630430 3.543862 3.185299 3.967483 4.414634 0.000000 5.049614 6.592102 2.505971 1.555514 3.537155 2.642979 3.180633 4.424767 3.966052 2.435768 0.000000 5.294665 6.512095 2.456290 2.457740 3.760927 3.770728 3.887545 4.908721 4.898091 1.551527 1.551470 0.000000 1.393285 1.253302 3.720826 4.725780 3.221753 4.741948 4.602473 2.461323 3.766365 4.925174 6.105317 6.083520 0.000000 2.403566 2.473619 4.611334 5.576576 4.514565 5.863586 5.935353 3.798885 4.867953 5.717273 6.911735 6.743912 1.526918 0.000000 3.239625 3.265407 4.487222 5.633024 4.776347 6.275932 6.288532 4.523877 5.603040 5.250572 6.734706 6.243256 2.514661 1.530672 0.000000 3.803914 4.480807 4.559090 5.486962 5.259504 6.399251 6.667613 5.090387 5.872409 5.222570 6.447915 5.901713 3.542465 2.562510 1.416764 0.000000 4.136956 3.414771 4.951498 6.327668 5.130675 6.971149 6.687719 5.176789 6.453238 5.395809 7.274877 6.563374 3.165521 2.557957 1.418828 2.443626 0.000000 5.000820 5.517547 5.088756 6.070104 6.004414 7.191726 7.387464 6.135615 6.910696 5.355982 6.744344 5.913180 4.734836 3.864394 2.458619 1.414266 2.824465 0.000000 5.256009 4.689997 5.440615 6.837371 5.888962 7.702601 7.402831 6.204684 7.408134 5.522709 7.536950 6.571907 4.456961 3.859112 2.457472 2.822351 1.412323 2.444823 0.000000 5.624733 5.608069 5.508377 6.724161 6.293666 7.808333 7.733281 6.632960 7.617072 5.507105 7.289837 6.258856 5.111097 4.374589 2.843944 2.450537 2.451386 1.413700 1.415011 0.000000 2.465291 3.822860 1.103829 2.241545 2.207253 3.211368 3.377821 2.703255 3.290026 2.193521 3.262468 3.015546 3.152046 3.749450 3.496448 3.464657 4.105435 4.059403 4.616013 4.600677 0.000000 3.522755 5.571975 2.240618 1.106345 3.223752 2.204323 3.378771 3.331779 2.673952 3.263870 2.196064 3.016093 4.768186 5.373464 5.448713 5.101667 6.343526 5.740219 6.865752 6.599447 2.393976 0.000000 3.012129 2.903405 2.249883 3.461529 1.100913 3.346232 2.279423 2.232686 3.445147 2.865299 4.337533 4.259429 3.206139 4.533499 4.696937 5.386931 4.752226 6.045627 5.484434 6.092968 2.732984 4.233201 0.000000 4.517501 6.174259 3.456778 2.246258 3.344768 1.102870 2.273788 3.426159 2.245762 4.345716 2.878108 4.270838 5.775564 6.874986 7.324451 7.373821 8.060526 8.149268 8.773187 8.818930 4.223026 2.728092 4.353143 0.000000 4.649812 5.401562 2.715568 2.713920 2.233898 2.246015 1.103247 3.394172 3.426214 2.898594 2.893601 3.470782 5.445876 6.735025 6.894724 7.201714 7.159612 7.745480 7.703627 7.986551 3.795963 3.797332 2.692234 2.699624 0.000000 4.112943 4.720857 3.441395 3.438803 2.241206 2.239048 1.105692 2.625120 2.672657 4.219339 4.214411 4.975878 4.884906 6.326708 6.871692 7.403865 7.238886 8.220980 8.069809 8.532369 4.298037 4.298679 2.699685 2.689683 1.792101 0.000000 2.105570 2.503866 3.501856 4.010138 2.199942 3.203408 2.812024 1.104302 2.242325 4.797869 5.372901 5.855231 2.597123 4.062885 4.984566 5.774010 5.503530 6.869996 6.641324 7.255601 3.692915 4.406412 2.479651 4.060031 3.835166 2.629318 0.000000 3.211256 4.733865 4.002294 3.498083 3.235879 2.217515 2.876218 2.211366 1.104374 5.385768 4.816305 5.866040 4.363760 5.520932 6.438584 6.808416 7.277902 7.915258 8.320031 8.611589 4.367728 3.660120 4.098835 2.508924 3.907006 2.719201 2.396352 0.000000 2.459919 4.629817 3.286452 2.692085 3.198216 2.231348 3.370571 2.207516 1.103996 4.780176 4.170591 5.086209 3.837552 4.632825 5.368257 5.442151 6.408937 6.526051 7.349513 7.406186 3.309281 2.365982 4.193542 2.771902 4.309300 3.762177 2.987502 1.787201 0.000000 4.621837 5.130397 2.223241 3.431727 3.243026 4.519201 4.105348 4.504636 5.184684 1.104526 3.419514 2.226855 4.912736 5.508757 4.782859 4.741642 4.725064 4.661162 4.642007 4.613015 2.394844 4.004035 3.201022 5.388005 3.875243 5.077864 5.286158 6.188094 5.468120 0.000000 4.868910 5.366848 2.203161 3.047873 2.664798 3.685991 2.906300 4.185993 4.685921 1.108194 2.831701 2.187307 5.357203 6.339525 5.976949 6.132743 5.972197 6.293570 6.134690 6.297030 3.051015 4.000611 2.678617 4.407678 2.333416 3.813598 4.835014 5.520152 5.266216 1.782468 0.000000 5.572487 6.920413 3.043424 2.201556 3.672409 2.682350 2.897927 4.679134 4.199593 2.831378 1.108706 2.188293 6.601166 7.578444 7.487807 7.346332 7.931083 7.670308 8.229971 8.109270 3.996978 3.054037 4.392626 2.698554 2.324020 3.804775 5.481354 4.878499 4.633708 3.894002 2.787193 0.000000 5.725752 7.474489 3.432070 2.225712 4.518444 3.256550 4.100554 5.206844 4.503955 3.420794 1.105138 2.226785 6.869034 7.553786 7.372459 6.913979 8.026658 7.172971 8.249182 7.849560 4.008511 2.402330 5.384424 3.213971 3.868518 5.072007 6.189985 5.299014 4.507660 4.301236 3.893927 1.781021 0.000000 5.391905 6.748980 2.845996 2.847202 4.346733 4.351976 4.699070 5.298760 5.275815 2.190605 2.191027 1.107794 6.159294 6.575395 5.933363 5.359973 6.342651 5.240901 6.240972 5.709637 3.013340 3.012092 4.870172 4.877096 4.447426 5.804497 6.320544 6.311102 5.241070 2.476719 3.088081 3.089571 2.479013 0.000000 6.333872 7.387902 3.440626 3.441563 4.590114 4.603295 4.551052 5.861526 5.857470 2.230490 2.229756 1.105443 7.059682 7.742072 7.160122 6.819310 7.342660 6.679927 7.211729 6.884578 4.050117 4.050527 4.956669 4.972366 3.899539 5.581962 6.744240 6.767335 6.117900 2.724156 2.473079 2.474043 2.720504 1.785819 0.000000 2.466328 3.295411 4.837385 5.521246 4.874466 5.810530 6.161852 3.954808 4.704239 6.074266 6.911211 6.901429 2.157548 1.101740 2.175547 2.653335 3.460767 4.062629 4.628798 4.872574 3.939956 5.117468 5.120733 6.735124 7.022124 6.574916 4.328534 5.329159 4.237343 5.977935 6.788621 7.648725 7.416956 6.644789 7.955465 0.000000 3.257855 2.652131 5.594363 6.603060 5.318984 6.769700 6.730931 4.543020 5.685556 6.660909 7.952485 7.770005 2.131943 1.103968 2.174544 3.341078 2.798042 4.540064 4.154598 4.868542 4.787183 6.438829 5.196674 7.775100 7.552155 6.998169 4.573065 6.207918 5.507361 6.402402 7.201610 8.569651 8.625768 7.632474 8.743090 1.796572 0.000000 3.694712 4.861227 4.651389 5.283034 5.405045 6.170966 6.686490 5.030699 5.553572 5.503672 6.318128 5.986926 3.742401 2.763338 2.177563 1.096654 3.437678 2.179276 3.919001 3.443091 3.559410 4.700771 5.734783 7.061235 7.295422 7.422042 5.783160 6.461561 4.941756 5.207444 6.470443 7.271688 6.647877 5.387170 6.972702 2.399157 3.620040 0.000000 4.276188 2.936495 5.307973 6.741627 5.170616 7.179246 6.712408 5.176132 6.592014 5.784582 7.743272 7.098619 3.076687 2.752293 2.177640 3.436082 1.096392 3.920814 2.179934 3.445204 4.606159 6.874152 4.621424 8.279504 7.211678 7.117240 5.284914 7.306399 6.684555 5.172828 6.188786 8.282968 8.579313 7.025920 7.853005 3.809051 2.678356 4.341829 0.000000 5.686362 6.481227 5.542207 6.315265 6.641449 7.562975 7.916618 6.791124 7.374577 5.729099 6.847363 6.009917 5.612378 4.738942 3.448486 2.177698 3.920374 1.095919 3.439783 2.179935 4.540608 5.864284 6.801287 8.439709 8.225999 8.817427 7.617045 8.405611 6.886678 5.079733 6.741276 7.844928 7.120284 5.178364 6.732477 4.745602 5.462491 2.505870 5.016719 0.000000 6.082340 5.195514 6.106947 7.581752 6.454612 8.409698 7.941602 6.901986 8.188515 6.002590 8.185152 7.121966 5.192800 4.732443 3.447801 3.918252 2.175598 3.439012 1.095909 2.180230 5.403467 7.720900 5.894571 9.486617 8.154983 8.565203 7.247828 9.074403 8.230898 5.046754 6.474176 8.794703 8.955051 6.871217 7.644358 5.593199 4.888199 5.014901 2.507329 4.347320 0.000000 6.642032 6.617189 6.214706 7.400212 7.101384 8.581502 8.483300 7.576575 8.522108 5.978609 7.778370 6.603504 6.170761 5.470395 3.939748 3.444365 3.444624 2.181181 2.182461 1.095808 5.380689 7.296871 6.875590 9.561978 8.626009 9.328247 8.227704 9.545140 8.320221 5.001233 6.747087 8.594331 8.293226 5.995801 7.090104 5.948370 5.943493 4.349070 4.351026 2.513912 2.514022 0.000000 C18H22O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,12,16,17,11,10,14,7,9,15,6,4,3,5,8,13,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,18.3,19.1/rA:42OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s5;s6s8;s3;s4;s10s11;s1s2;s13;s14;s15;s15;s16;s17;s18s19;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5102910 0.2427921 0.1917665 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= 13530 NPrTT= 68382 LenC2= 12320 LenP2D= 39564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 243 243 243 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.044143905321 -848.037540113743 0.006603791579 -848.292711381562 -0.255171267820 -847.304771529292 0.987939852271 -848.343146470767 -1.038374941475 -848.440814141921 -0.097667671153 -848.443032834907 -0.002218692986 -848.443248236529 -0.000215401622 -848.443286404345 -0.000038167816 -848.443291461974 -0.000005057629 -848.443482838737 -0.000191376763 -848.443483384826 -0.000000546089 -848.443483170526 0.000000214299 -848.443483508039 -0.000000337512 -848.443483541782 -0.000000033743 -848.443483542661 -0.000000000879 -848.443483542764 -0.000000000103 -848.443483542824 -0.000000000060 -848.443483543 18 8.440584810423e+02 -5.121149408708e+03 1.855421305583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086199. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.52D+02 6.87D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 7.36D+01 1.84D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.71D-01 6.78D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.32D-05 6.78D-04. 69 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.35D-09 7.86D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 4.57D-13 4.37D-08. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.58D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.088 15.331 195.408 14.273 -4.200 165.566 269.423 31.340 337.702 36.888 -23.346 344.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4264.600S Sun Mar 4 20:04:43 2018 -18.80046 -18.75631 -10.02529 -9.95277 -9.92286 -9.91628 -9.90853 -9.90772 -9.90766 -9.90735 -9.90457 -9.89867 -9.89762 -9.89347 -9.89075 -9.88904 -9.88682 -9.88400 -9.88299 -9.88084 -1.00205 -0.92578 -0.79740 -0.78079 -0.73104 -0.71583 -0.67520 -0.66518 -0.65900 -0.63668 -0.61458 -0.60747 -0.54778 -0.54735 -0.52565 -0.51346 -0.49947 -0.48795 -0.46417 -0.45711 -0.45052 -0.44022 -0.43051 -0.41532 -0.40950 -0.40356 -0.39336 -0.39108 -0.37939 -0.37442 -0.36418 -0.35485 -0.35190 -0.34418 -0.33186 -0.32669 -0.31751 -0.31034 -0.30552 -0.30275 -0.29996 -0.29388 -0.28830 -0.28243 -0.27725 -0.26768 -0.26213 -0.25990 -0.25810 -0.24323 -0.23080 -0.22674 -0.21446 -0.05251 -0.03987 -0.02908 0.05475 0.08152 0.08775 0.09134 0.09526 0.09649 0.10576 0.10828 0.11334 0.11818 0.12373 0.12808 0.13209 0.13487 0.13686 0.14047 0.14790 0.15079 0.15364 0.15568 0.15957 0.16526 0.16980 0.17095 0.17971 0.18189 0.18981 0.19325 0.19883 0.20667 0.20932 0.21512 0.22510 0.22834 0.23014 0.23838 0.23960 0.25193 0.25464 0.26756 0.27492 0.27787 0.28052 0.28798 0.29144 0.29845 0.31066 0.31214 0.31506 0.32382 0.32635 0.33191 0.34107 0.34300 0.34974 0.36309 0.36510 0.37255 0.37530 0.38356 0.39118 0.39823 0.40286 0.41104 0.41489 0.42618 0.42838 0.43576 0.43879 0.44008 0.44802 0.44896 0.45354 0.45986 0.46482 0.47106 0.47384 0.47684 0.48668 0.49190 0.50443 0.51403 0.52202 0.52769 0.53605 0.54771 0.55308 0.56666 0.59004 0.60187 0.61327 0.61656 0.62898 0.64962 0.65470 0.66788 0.68975 0.70675 0.72000 0.73682 0.76611 0.79104 0.82207 0.82679 0.85656 0.87327 0.89505 0.91240 0.91481 0.92234 0.93070 0.93499 0.94329 0.95439 0.98170 0.98870 1.00200 1.02812 1.03684 1.04723 1.05756 1.07709 1.08636 1.10183 1.12561 1.14335 1.14904 1.15599 1.16556 1.17579 1.18158 1.18622 1.20121 1.21855 1.23167 1.25884 1.27312 1.31949 1.32334 1.35017 1.37762 1.43380 1.46707 1.48419 1.50783 1.52527 1.68602 1.80833 22.28807 22.44432 22.45951 22.54372 22.54938 22.55774 22.58215 22.61531 22.63087 22.65212 22.65925 22.66346 22.67329 22.68604 22.69356 22.70270 22.72301 22.77444 41.53886 41.54649 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 O O 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 -0.278165 -0.243277 -0.088431 -0.090497 -0.256889 -0.190043 -0.540498 -0.061522 -0.543343 -0.513373 -0.516852 -0.419571 0.285807 -0.665970 0.454275 -0.407656 -0.373399 -0.224588 -0.219783 -0.242650 0.260331 0.226738 0.278631 0.239594 0.231260 0.228427 0.274941 0.235355 0.227742 0.230763 0.208832 0.210302 0.221094 0.201771 0.214111 0.232827 0.241746 0.234651 0.255364 0.226284 0.226809 0.228855 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 O O C C C C C C C C C C C C C C C C C C -0.278165 -0.243277 0.171899 0.136241 0.021742 0.049551 -0.080811 0.213419 -0.080247 -0.073779 -0.085456 -0.003689 0.285807 -0.191397 0.454275 -0.173005 -0.118035 0.001697 0.007025 -0.013795 0.00000 -3.36939111e-01 4.73722188e-01 -5.34499763e-01 1.82088405e+02 1.53309468e+01 1.95408260e+02 1.42734735e+01 -4.20009362e+00 1.65566441e+02 -13.0451 -7.1024 -0.0005 0.0007 0.0008 2.0695 6.3539 21.6833 29.5634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8973 21.3617 29.3601 43.4176 68.1053 97.8715 157.6554 159.3711 199.0808 220.8017 269.2236 282.5169 309.8299 335.2698 363.0658 385.4939 402.7847 460.8043 472.1906 497.9993 515.6067 526.0285 540.9900 615.1100 629.3741 660.9683 693.5084 708.3222 725.2906 750.5437 762.4291 788.2748 802.0781 826.2718 849.4546 852.8964 855.3594 873.1002 892.3107 907.1209 910.5293 925.1431 930.9986 938.7068 951.1436 958.2577 975.5466 978.6580 989.7829 995.8462 996.4320 1009.5307 1022.0866 1026.9712 1039.2271 1054.1422 1066.6936 1076.3748 1091.9022 1108.5998 1117.7381 1128.2815 1157.8475 1161.7866 1172.5413 1173.8960 1189.1778 1191.4461 1202.4729 1205.1940 1226.1313 1230.6010 1258.4279 1268.9340 1273.7707 1278.6232 1281.0930 1285.5822 1288.8281 1294.5826 1305.3804 1314.6144 1326.2768 1329.8608 1331.2537 1341.1171 1383.0838 1440.7178 1454.6833 1464.2003 1469.5492 1472.7449 1477.3251 1483.0222 1493.0538 1594.2123 1609.8954 1630.9401 2974.6760 2984.7328 2987.2552 3000.3132 3009.3578 3010.2804 3026.9896 3030.3595 3039.0738 3047.0233 3052.8579 3056.7589 3065.8221 3075.2397 3078.4661 3084.9654 3098.7684 3120.6499 3125.9124 3137.5529 3147.5925 3163.7548 4.9589 4.0310 3.6931 6.0519 3.5991 5.5780 3.7313 3.1025 3.1286 4.8564 3.4191 4.6024 2.1143 2.3802 3.0866 2.5836 2.8289 2.5953 2.6538 3.9629 4.0442 4.4570 2.1221 6.1229 4.8504 2.3469 4.1450 1.8839 2.5500 3.7055 2.6255 3.2796 2.7428 3.8209 2.4816 2.0187 1.2522 3.6184 1.6262 2.4235 2.7377 1.6096 2.0486 2.0067 1.8843 1.8838 2.7351 1.3922 5.8022 1.7302 1.3911 1.9437 1.6377 2.2319 1.7327 1.3656 2.0805 1.7000 1.6047 1.6086 1.4671 1.6908 1.3932 1.5323 1.0565 1.5671 1.1445 1.8038 2.6133 1.5469 1.5100 1.7438 1.4791 1.3744 1.3753 1.4100 1.4780 1.3402 1.3636 1.3714 1.3653 1.4443 1.4538 1.4715 1.3670 1.4062 8.1165 2.1222 1.1244 1.0877 1.0853 1.0886 1.0992 2.2002 1.0909 6.1851 6.2164 9.7553 1.0641 1.0609 1.0659 1.0853 1.0610 1.0621 1.0594 1.0869 1.0864 1.0979 1.0992 1.0894 1.1028 1.1033 1.1034 1.0912 1.1033 1.0852 1.0875 1.0923 1.0966 1.1017 0.0002 0.0011 0.0019 0.0067 0.0098 0.0315 0.0546 0.0464 0.0731 0.1395 0.1460 0.2164 0.1196 0.1576 0.2397 0.2262 0.2704 0.3247 0.3486 0.5791 0.6335 0.7266 0.3659 1.3649 1.1320 0.6041 1.1746 0.5569 0.7903 1.2298 0.8992 1.2007 1.0396 1.5370 1.0550 0.8652 0.5398 1.6252 0.7629 1.1750 1.3373 0.8117 1.0462 1.0418 1.0044 1.0192 1.5336 0.7856 3.3490 1.0110 0.8138 1.1672 1.0080 1.3869 1.1025 0.8941 1.3948 1.1604 1.1272 1.1648 1.0799 1.2682 1.1004 1.2186 0.8558 1.2723 0.9536 1.5087 2.2263 1.3238 1.3375 1.5559 1.3801 1.3039 1.3147 1.3582 1.4292 1.3050 1.3345 1.3542 1.3707 1.4707 1.5067 1.5333 1.4274 1.4902 9.1478 2.5953 1.4018 1.3739 1.3809 1.3911 1.4135 2.8511 1.4328 9.2617 9.4926 15.2885 5.5478 5.5685 5.6041 5.7562 5.6611 5.6707 5.7191 5.8808 5.9118 6.0059 6.0356 5.9974 6.1073 6.1477 6.1611 6.1189 6.2419 6.2264 6.2607 6.3352 6.4011 6.4970 0.1400 0.2829 0.0196 0.8828 0.3815 2.2357 2.9069 0.4353 0.5333 5.2933 0.9684 0.7410 0.1350 0.8321 2.8874 2.3514 0.0412 0.2690 5.8776 8.4491 2.1796 7.2884 1.1368 0.9930 15.5691 1.0667 2.3782 50.1553 23.9821 9.8424 24.1058 5.0796 2.7909 3.5925 6.7293 0.9122 0.3537 12.4678 0.3309 4.1174 5.5721 3.2536 3.6644 5.2866 6.9425 5.0076 63.1039 0.1756 1.8211 5.4592 1.0469 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