Gaussian 09 GINC-KIMIK2075 CBGUSER 000289852 EM64L-G09RevD.01 13-Apr-2018 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 404.28919999999965 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,29,30,31,32,13,14,25,26,27,28,15,16,21,22,23,24,17,18,19,20,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1,31.1,32.1/rA:60O1O1O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s5s13;s6s14;s1s5;s2s5;s3s6;s4s6;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25351.inp" -scrdir="/scratch/" chk=000289852.chk nprocshared=4 mem=3GB #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 000289852 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 17 18 19 20 15 17 18 16 19 20 8 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 49 50 51 52 21 22 23 24 22 25 26 24 27 28 29 53 30 54 31 55 32 56 30 57 58 32 59 60 1.2027 1.2027 1.2027 1.2027 1.4826 1.4402 1.4402 1.4826 1.4402 1.4402 1.5347 1.5346 1.1072 1.1072 1.5346 1.1072 1.1072 1.5348 1.1074 1.1074 1.5348 1.1074 1.1074 1.5334 1.1077 1.1077 1.5334 1.1077 1.1077 1.5363 1.1082 1.1082 1.5363 1.1082 1.1082 1.1147 1.1147 1.1147 1.1147 1.5039 1.5039 1.5039 1.5039 1.4231 1.3776 1.3776 1.4231 1.3776 1.3776 1.4158 1.0907 1.4158 1.0907 1.4158 1.0907 1.4158 1.0907 1.3898 1.0912 1.0912 1.3898 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 16 16 19 8 8 8 9 9 33 7 7 7 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 9 9 9 13 13 41 10 10 10 14 14 43 11 11 11 15 15 45 12 12 12 16 16 47 5 5 5 13 13 49 6 6 6 14 14 51 1 1 5 2 2 5 3 3 6 4 4 6 17 17 22 18 18 21 19 19 24 20 20 23 21 21 29 22 22 30 23 23 31 24 24 32 25 25 30 26 26 29 27 27 32 28 28 31 5 5 5 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 19 19 19 20 20 20 21 21 21 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 32 32 32 17 18 18 19 20 20 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 13 49 50 49 50 50 14 51 52 51 52 52 5 21 21 5 22 22 6 23 23 6 24 24 22 25 25 21 26 26 24 27 27 23 28 28 29 53 53 30 54 54 31 55 55 32 56 56 30 57 57 29 58 58 32 59 59 31 60 60 123.6179 123.618 112.6359 123.6179 123.618 112.6359 111.3782 109.858 109.8578 109.892 109.8916 105.8131 111.3783 109.858 109.8579 109.8916 109.892 105.813 111.3653 109.8723 109.8727 109.8835 109.8832 105.8145 111.3653 109.8722 109.8727 109.8835 109.8834 105.8144 111.2121 109.7587 109.759 109.9907 109.991 105.9961 111.212 109.759 109.7588 109.9908 109.9908 105.996 110.6937 110.105 110.1047 109.9501 109.9508 105.9299 110.6938 110.1049 110.1048 109.9505 109.9503 105.9297 111.0976 108.2356 108.2353 110.6381 110.6387 107.8849 111.0976 108.2357 108.2354 110.6384 110.6383 107.8849 124.5908 130.6187 104.7867 124.591 130.6186 104.7867 124.5909 130.6187 104.7867 124.5909 130.6186 104.7867 108.8897 129.8747 121.2356 108.8896 129.8747 121.2356 108.8897 129.8747 121.2356 108.8896 129.8747 121.2356 117.6769 121.4532 120.8699 117.6769 121.4532 120.8699 117.6769 121.4533 120.8699 117.6769 121.4532 120.8699 121.0875 118.8814 120.0311 121.0875 118.8815 120.0311 121.0875 118.8814 120.0311 121.0875 118.8814 120.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 17 17 17 18 18 18 15 15 18 18 15 15 17 17 19 19 19 20 20 20 16 16 20 20 16 16 19 19 9 9 9 33 33 33 34 34 34 8 8 8 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 12 12 12 47 47 47 48 48 48 1 1 5 5 2 2 5 5 3 3 6 6 4 4 6 6 17 17 25 25 17 17 22 22 18 18 21 21 19 19 27 27 19 19 24 24 20 20 23 23 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56 25 25 57 57 27 27 59 59 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32 32 13 49 50 13 49 50 1 21 1 21 2 22 2 22 14 51 52 14 51 52 3 23 3 23 4 24 4 24 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 16 47 48 16 47 48 16 47 48 5 49 50 5 49 50 5 49 50 6 51 52 6 51 52 6 51 52 22 25 22 25 21 26 21 26 24 27 24 27 23 28 23 28 18 26 18 26 29 53 29 53 30 54 30 54 20 28 20 28 31 55 31 55 32 56 32 56 30 57 30 57 29 58 29 58 32 59 32 59 31 60 31 60 26 58 26 58 28 60 28 60 -87.8024 150.5374 33.8584 87.7752 -33.8851 -150.564 -3.5582 177.0835 -179.5688 1.0729 3.5568 -177.0833 179.5674 -1.0727 -87.7972 150.5422 33.8631 87.7805 -33.8801 -150.5592 -3.5578 177.0837 -179.5686 1.073 3.5563 -177.0834 179.5671 -1.0726 179.9972 58.001 -58.0061 58.0005 -63.9957 179.9972 -58.0067 179.9971 63.99 -179.9944 58.0184 -58.0074 -58.0174 179.9955 63.9696 58.029 -63.9581 -179.9839 179.9961 -58.0168 58.0088 -58.0272 63.9599 179.9856 58.0191 -179.9938 -63.9682 -179.9952 58.0622 -58.052 -58.0145 -179.9571 63.9287 58.0239 -63.9187 179.9671 179.9948 58.0519 -58.0624 58.0142 -63.9287 179.957 -58.0241 -179.9671 63.9187 179.9968 58.216 -58.2216 -58.1955 -179.9763 63.5861 58.1885 -63.5923 179.9701 -179.9994 -58.2179 58.2196 -58.1912 63.5903 -179.9723 58.1927 179.9741 -63.5884 179.9898 -59.7637 59.7432 -58.1384 62.1081 -178.385 58.1179 178.3644 -62.1287 179.9997 -59.7536 59.7533 58.1275 178.3743 -62.1188 -58.1285 62.1182 -178.3749 -179.9331 -0.0167 -0.6291 179.2874 179.9343 0.0182 0.6285 -179.2876 -179.9335 -0.017 -0.6292 179.2873 179.9346 0.0185 0.6284 -179.2877 0.0004 179.9251 -179.9246 0.0001 -179.9653 0.0383 -0.0577 179.9459 179.9648 -0.0384 0.0576 -179.9456 0.0005 179.9252 -179.9245 0.0001 -179.9653 0.0382 -0.0577 179.9458 179.9646 -0.0384 0.0575 -179.9455 0.0576 -179.9516 -179.946 0.0448 -0.0575 179.9518 179.9457 -0.045 0.0576 -179.9517 -179.9459 0.0448 -0.0575 179.9518 179.9456 -0.0451 0.0 179.9905 -179.9907 -0.0002 0.0 179.9906 -179.9907 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 30876 NPrTT= 157836 LenC2= 17607 LenP2D= 53893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 6.48D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00048 0.00072 0.00137 0.00234 0.00267 0.00287 0.00302 0.00309 0.00329 0.00355 0.00744 0.00839 0.01019 0.01079 0.01141 0.01205 0.01562 0.01603 0.01708 0.01711 0.01978 0.01986 0.02044 0.02046 0.02062 0.02064 0.02125 0.02128 0.02183 0.02195 0.02210 0.02221 0.02472 0.02931 0.03415 0.03427 0.03446 0.03449 0.03501 0.03564 0.03583 0.03718 0.03971 0.04108 0.04246 0.04312 0.04650 0.04750 0.04771 0.04774 0.04779 0.04791 0.04827 0.04857 0.05067 0.05301 0.08100 0.08144 0.08341 0.08347 0.08372 0.08380 0.08408 0.08429 0.09179 0.09266 0.11571 0.11708 0.12038 0.12068 0.12182 0.12233 0.12258 0.12262 0.12364 0.12500 0.12695 0.14574 0.15965 0.15993 0.15996 0.15999 0.16000 0.16000 0.16069 0.18724 0.20976 0.21497 0.21835 0.21905 0.21908 0.21981 0.22000 0.22001 0.22034 0.22154 0.22613 0.22812 0.23640 0.24046 0.24507 0.24544 0.24686 0.24972 0.24992 0.24994 0.24998 0.25002 0.25010 0.25339 0.28284 0.28774 0.28941 0.28982 0.28987 0.28999 0.29079 0.29117 0.29689 0.30714 0.30731 0.31614 0.31741 0.32038 0.32093 0.32117 0.32182 0.32736 0.32767 0.32789 0.32796 0.32805 0.32839 0.32840 0.32853 0.32863 0.32875 0.32884 0.32888 0.32894 0.32899 0.32913 0.33273 0.33906 0.34264 0.34552 0.34648 0.34679 0.34680 0.34680 0.34729 0.34729 0.34729 0.34793 0.36065 0.37439 0.38679 0.38814 0.39683 0.40677 0.40773 0.40776 0.42643 0.44061 0.46144 0.46717 0.47867 0.47882 0.49123 0.73061 1.03312 1.03380 1.03486 RFO step: Lambda=-4.95646014D-09. 1 2 3 0.00478200 0.00000893 0.00000000 0.00000474 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 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 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 2.37450 2.37447 2.37438 2.37458 2.78011 2.69368 2.69382 2.78028 2.69430 2.69354 2.91971 2.91996 2.09800 2.09793 2.92015 2.09774 2.09797 2.91999 2.09735 2.09727 2.91950 2.09748 2.09750 2.91838 2.09774 2.09771 2.91864 2.09760 2.09793 2.92113 2.09252 2.09254 2.92070 2.09254 2.09255 2.08831 2.08841 2.08853 2.08847 2.83441 2.83431 2.83413 2.83448 2.67676 2.65032 2.65030 2.67669 2.65026 2.65035 2.68297 2.06827 2.68299 2.06826 2.68295 2.06827 2.68299 2.06827 2.67949 2.06980 2.06977 2.67952 2.06979 2.06978 2.16383 2.16417 1.95492 2.16326 2.16494 1.95473 1.97880 1.90780 1.90530 1.90599 1.90736 1.85447 1.97465 1.90854 1.90661 1.90700 1.90823 1.85500 1.97311 1.90874 1.90762 1.90703 1.90774 1.85592 1.97690 1.90625 1.90770 1.90862 1.90515 1.85527 1.97118 1.90621 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0.00005 0.00028 0.00014 0.00005 0.00173 0.00188 0.00184 0.00160 0.00175 0.00171 0.00173 0.00188 0.00183 -0.00017 -0.00019 -0.00011 -0.00008 -0.00010 -0.00002 0.00000 -0.00002 0.00007 0.00100 0.00028 0.00031 0.00079 0.00008 0.00011 0.00093 0.00021 0.00025 0.00156 0.00191 0.00194 0.00156 0.00191 0.00193 0.00149 0.00184 0.00187 -0.00085 -0.00080 0.00004 0.00008 0.00046 0.00026 0.00013 -0.00008 0.00060 0.00080 -0.00027 -0.00007 -0.00020 -0.00020 0.00005 0.00004 -0.00010 0.00008 -0.00014 0.00004 0.00003 -0.00009 0.00007 -0.00004 0.00010 0.00016 -0.00012 -0.00006 0.00014 0.00014 -0.00004 -0.00004 -0.00020 -0.00017 0.00002 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00010 -0.00002 0.00002 0.00009 0.00010 0.00001 0.00004 -0.00005 0.00003 0.00006 0.00000 0.00003 0.00005 -0.00005 0.00003 -0.00006 0.00002 0.00010 -0.00006 0.00002 -0.00006 0.00003 -0.00009 0.00000 0.00004 0.00001 0.00002 0.00005 -0.00005 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00001 0.00004 0.00004 0.00000 -0.00008 0.00000 0.00001 -0.00008 0.00004 0.00000 -0.00003 0.00005 0.00001 0.00010 0.00004 0.00001 -0.00006 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00005 0.00000 -0.00007 0.00005 0.00003 -0.00006 0.00004 0.00004 -0.00004 0.00003 -0.00004 0.00003 -0.00003 0.00003 -0.00004 0.00003 0.00012 0.00001 0.00001 0.00013 0.00001 0.00001 -0.00009 0.00006 0.00002 0.00016 -0.00018 0.00002 0.00006 -0.00007 -0.00002 0.00002 -0.00003 0.00004 -0.00008 0.00001 -0.00003 0.00003 0.00001 0.00008 -0.00003 0.00002 0.00002 0.00006 -0.00015 0.00009 0.00010 0.00004 -0.00013 0.00004 -0.00010 0.00003 -0.00009 -0.00005 0.00002 -0.00001 0.00004 0.00010 -0.00008 0.00006 -0.00004 0.00013 -0.00012 0.00006 0.00002 -0.00013 -0.00001 -0.00004 0.00006 0.00011 0.00008 -0.00001 -0.00007 -0.00005 -0.00006 0.00012 -0.00014 -0.00055 0.00067 0.00010 -0.00010 0.00003 -0.00004 0.00026 -0.00025 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00515 0.00550 0.00540 0.00484 0.00518 0.00508 0.00071 -0.00023 0.00099 0.00005 -0.00009 0.00015 -0.00037 -0.00013 -0.00241 -0.00258 -0.00260 -0.00267 -0.00283 -0.00285 -0.00089 0.00013 -0.00066 0.00036 0.00009 -0.00002 -0.00013 -0.00024 -0.00040 -0.00039 -0.00047 -0.00042 -0.00041 -0.00048 -0.00042 -0.00040 -0.00048 0.00046 0.00038 0.00026 0.00042 0.00035 0.00022 0.00047 0.00039 0.00027 -0.00153 -0.00137 -0.00138 -0.00155 -0.00139 -0.00140 -0.00143 -0.00128 -0.00129 0.00064 0.00075 0.00065 0.00068 0.00080 0.00070 0.00074 0.00085 0.00075 0.00031 0.00016 0.00008 0.00015 0.00000 -0.00008 0.00015 -0.00001 -0.00009 0.00145 0.00157 0.00153 0.00131 0.00144 0.00139 0.00145 0.00157 0.00153 -0.00051 -0.00053 -0.00043 -0.00039 -0.00041 -0.00031 -0.00032 -0.00034 -0.00024 0.00082 0.00010 0.00014 0.00065 -0.00008 -0.00004 0.00078 0.00006 0.00010 0.00143 0.00174 0.00176 0.00142 0.00174 0.00176 0.00134 0.00165 0.00167 -0.00094 -0.00090 0.00006 0.00009 0.00042 0.00020 0.00017 -0.00006 0.00074 0.00095 -0.00034 -0.00012 -0.00010 -0.00007 0.00002 0.00004 -0.00014 0.00006 -0.00017 0.00003 0.00005 -0.00008 0.00008 -0.00004 0.00013 0.00017 -0.00012 -0.00008 0.00020 0.00018 0.00001 -0.00002 -0.00023 -0.00018 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00001 -0.00010 -0.00003 0.00002 0.00009 0.00010 0.00001 0.00006 -0.00004 0.00003 0.00007 -0.00002 0.00002 0.00005 -0.00004 0.00002 -0.00007 0.00001 0.00011 -0.00006 0.00004 -0.00006 0.00003 -0.00010 -0.00001 2.37454 2.37448 2.37440 2.37463 2.78006 2.69363 2.69381 2.78028 2.69426 2.69351 2.91974 2.91994 2.09803 2.09794 2.92013 2.09775 2.09800 2.92003 2.09739 2.09728 2.91953 2.09752 2.09750 2.91830 2.09774 2.09771 2.91856 2.09764 2.09793 2.92110 2.09257 2.09255 2.92080 2.09259 2.09256 2.08825 2.08841 2.08850 2.08843 2.83442 2.83431 2.83418 2.83448 2.67670 2.65037 2.65033 2.67663 2.65030 2.65039 2.68293 2.06830 2.68295 2.06829 2.68293 2.06830 2.68295 2.06830 2.67962 2.06981 2.06978 2.67965 2.06980 2.06979 2.16374 2.16423 1.95495 2.16343 2.16475 1.95475 1.97886 1.90773 1.90528 1.90601 1.90734 1.85451 1.97457 1.90854 1.90657 1.90703 1.90824 1.85508 1.97309 1.90876 1.90764 1.90709 1.90759 1.85601 1.97701 1.90630 1.90758 1.90867 1.90505 1.85530 1.97109 1.90616 1.90494 1.90939 1.91066 1.85819 1.96927 1.90849 1.90435 1.90939 1.91087 1.85816 1.94862 1.91612 1.91532 1.90415 1.90409 1.87396 1.95012 1.91468 1.91601 1.90414 1.90334 1.87392 1.96759 1.87397 1.87443 1.92191 1.92166 1.90234 1.96756 1.87728 1.87033 1.92106 1.92386 1.90173 2.18172 2.25860 1.84285 2.18158 2.25872 1.84287 2.18180 2.25845 1.84290 2.18164 2.25854 1.84298 1.89207 2.27136 2.11976 1.89204 2.27139 2.11976 1.89208 2.27114 2.11997 1.89206 2.27154 2.11959 2.05172 2.10825 2.12322 2.05172 2.10832 2.12315 2.05166 2.10822 2.12331 2.05174 2.10831 2.12313 2.11170 2.08828 2.08321 2.11172 2.08822 2.08325 2.11164 2.08833 2.08322 2.11177 2.08819 2.08322 -1.55741 2.60601 0.56237 1.55738 -0.56239 -2.60603 -0.02614 3.12060 3.13942 0.00297 0.02670 -3.12065 -3.13887 -0.00303 -1.61217 2.55006 0.50755 1.50312 -0.61783 -2.66035 -0.02685 3.12141 3.13826 0.00333 0.02727 -3.12087 -3.13786 -0.00281 3.10669 0.97692 -1.04660 0.97589 -1.15389 3.10578 -1.04577 3.10764 1.08413 3.11257 0.98357 -1.04178 -1.03885 3.11533 1.08998 0.98300 -1.14601 3.11183 3.09032 -1.06095 0.96213 -1.06224 1.06967 3.09275 0.96136 3.09327 -1.16684 3.12064 0.99193 -1.03307 -1.03261 3.12186 1.09686 0.99178 -1.13693 3.12125 3.10165 0.97249 -1.05344 0.97106 -1.15809 3.09916 -1.05193 3.10210 1.07616 3.12918 1.01515 -1.04059 -1.02711 -3.14113 1.08631 1.00293 -1.11110 3.11634 3.08884 -1.08032 0.97492 -1.06569 1.04833 3.10357 0.96442 3.07844 -1.14950 3.13326 -1.05760 1.04051 -1.02896 1.06337 -3.12171 1.01333 3.10566 -1.07942 3.11644 -1.07081 1.02739 0.99631 3.09225 -1.09273 -1.04549 1.05045 -3.13454 -3.13783 0.00139 -0.00169 3.13753 3.13734 -0.00218 0.00184 -3.13767 -3.13705 0.00241 -0.00252 3.13694 3.13575 -0.00316 0.00110 -3.13781 -0.00009 3.13964 -3.13956 0.00017 -3.13982 0.00113 -0.00087 3.14009 3.13992 -0.00135 0.00064 -3.14063 0.00088 3.14007 -3.13880 0.00039 -3.14034 0.00072 -0.00113 3.13993 3.13929 -0.00193 0.00069 -3.14054 0.00076 -3.14089 -3.14019 0.00134 -0.00074 3.14082 3.14053 -0.00110 0.00080 -3.14083 -3.14026 0.00130 -0.00101 3.14069 3.14021 -0.00128 0.00004 -3.14152 -3.14149 0.00014 0.00027 -3.14142 -3.14129 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.021303 0.004783 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.940591e-08 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 17 18 19 20 15 17 18 16 19 20 8 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 49 50 51 52 21 22 23 24 22 25 26 24 27 28 29 53 30 54 31 55 32 56 30 57 58 32 59 60 1.2565 1.2565 1.2565 1.2566 1.4712 1.4254 1.4255 1.4713 1.4258 1.4254 1.545 1.5452 1.1102 1.1102 1.5453 1.1101 1.1102 1.5452 1.1099 1.1098 1.5449 1.1099 1.1099 1.5443 1.1101 1.1101 1.5445 1.11 1.1102 1.5458 1.1073 1.1073 1.5456 1.1073 1.1073 1.1051 1.1051 1.1052 1.1052 1.4999 1.4999 1.4998 1.4999 1.4165 1.4025 1.4025 1.4164 1.4025 1.4025 1.4198 1.0945 1.4198 1.0945 1.4198 1.0945 1.4198 1.0945 1.4179 1.0953 1.0953 1.4179 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 16 16 19 8 8 8 9 9 33 7 7 7 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 9 9 9 13 13 41 10 10 10 14 14 43 11 11 11 15 15 45 12 12 12 16 16 47 5 5 5 13 13 49 6 6 6 14 14 51 1 1 5 2 2 5 3 3 6 4 4 6 17 17 22 18 18 21 19 19 24 20 20 23 21 21 29 22 22 30 23 23 31 24 24 32 25 25 30 26 26 29 27 27 32 28 28 31 5 5 5 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 19 19 19 20 20 20 21 21 21 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 32 32 32 17 18 18 19 20 20 9 33 34 33 34 34 10 35 36 35 36 36 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121.4519 108.4053 130.1427 121.4519 108.407 130.1282 121.4647 108.4078 130.1507 121.4413 117.5562 120.7949 121.6489 117.5558 120.7984 121.6458 117.5524 120.7929 121.6547 117.5575 120.7981 121.6445 120.9918 119.6494 119.3588 120.9923 119.6466 119.3611 120.9877 119.6526 119.3597 120.9964 119.6448 119.3589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 17 17 17 18 18 18 15 15 18 18 15 15 17 17 19 19 19 20 20 20 16 16 20 20 16 16 19 19 9 9 9 33 33 33 34 34 34 8 8 8 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 12 12 12 47 47 47 48 48 48 1 1 5 5 2 2 5 5 3 3 6 6 4 4 6 6 17 17 25 25 17 17 22 22 18 18 21 21 19 19 27 27 19 19 24 24 20 20 23 23 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56 25 25 57 57 27 27 59 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32 13 49 50 13 49 50 1 21 1 21 2 22 2 22 14 51 52 14 51 52 3 23 3 23 4 24 4 24 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 16 47 48 16 47 48 16 47 48 5 49 50 5 49 50 5 49 50 6 51 52 6 51 52 6 51 52 22 25 22 25 21 26 21 26 24 27 24 27 23 28 23 28 18 26 18 26 29 53 29 53 30 54 30 54 20 28 20 28 31 55 31 55 32 56 32 56 30 57 30 57 29 58 29 58 32 59 32 59 31 60 31 60 26 58 26 58 28 60 28 -89.5283 148.9985 31.9122 88.9541 -32.5192 -149.6055 -1.5383 178.8105 179.8188 0.1677 1.5349 -178.8086 -179.8225 -0.166 -92.2323 146.2554 29.2291 86.2753 -35.237 -152.2634 -1.4873 178.8363 179.8464 0.17 1.557 -178.8116 -179.7783 -0.1469 178.0236 55.996 -59.9385 55.9381 -66.0895 177.9761 -59.8945 178.0779 62.1434 178.311 56.3323 -59.7046 -59.5458 178.4756 62.4386 56.2949 -65.6838 178.2793 177.15 -60.7098 55.2048 -60.7731 61.3671 177.2817 55.164 177.3042 -66.7812 178.7632 56.7902 -59.2279 -59.2033 178.8237 62.8056 56.7826 -65.1904 178.7914 177.6936 55.7108 -60.3622 55.629 -66.3538 177.5733 -60.2797 177.7375 61.6645 179.2058 58.0737 -59.709 -58.9241 -180.0561 62.1611 57.3807 -63.7513 178.4659 177.0069 -61.8678 55.8833 -61.037 60.0883 177.8394 55.2756 176.401 -65.8479 179.4755 -60.6014 59.6091 -58.9921 60.9311 -178.8584 58.0147 177.9379 -61.8516 178.477 -61.4525 58.7643 57.003 177.0736 -62.7096 -59.979 60.0915 -179.6917 -179.7307 0.1315 -0.1005 179.7617 179.7318 -0.1364 0.0961 -179.7721 -179.7821 0.0834 -0.1251 179.7404 179.6709 -0.1767 0.0617 -179.786 0.0027 179.8846 -179.8738 0.0081 -179.9014 0.0691 -0.0546 179.9159 179.8971 -0.0869 0.0437 -179.9402 0.0392 179.9027 -179.8401 0.0233 -179.9153 0.0516 -0.0649 179.902 179.8706 -0.1098 0.0401 -179.9403 0.0496 -179.9579 -179.9207 0.0718 -0.0483 179.9551 179.9355 -0.0611 0.044 -179.9601 -179.9226 0.0733 -0.0604 179.9504 179.9197 -0.0694 0.0017 -180.0016 -179.9908 0.0059 0.0188 -179.992 -179.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.28919999999965 AuxInfo=1/0/N:7,8,9,10,11,12,29,30,31,32,13,14,25,26,27,28,15,16,21,22,23,24,17,18,19,20,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1,31.1,32.1/rA:60O1O1O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s5s13;s6s14;s1s5;s2s5;s3s6;s4s6;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.0000 -0.0005 0.0000 0.0005 -105.1371 -206.2533 -185.8670 -1.2907 -31.0843 0.8211 60.6154 -40.5009 -20.1145 -1.2907 -31.0843 0.8211 -0.3441 20.2661 0.6765 -0.1366 3.3306 0.0635 -0.1287 6.1149 0.1998 1.0568 -44666.6570 -1796.7367 -987.3642 -154.3612 -4169.7242 -8.1873 19.4057 151.5831 12.6915 -11172.8614 -10715.7122 -438.7659 20.6311 -275.2878 35.3709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.28919999999965 AuxInfo=1/0/N:7,8,9,10,11,12,29,30,31,32,13,14,25,26,27,28,15,16,21,22,23,24,17,18,19,20,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1,31.1,32.1/rA:60O1O1O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s5s13;s6s14;s1s5;s2s5;s3s6;s4s6;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5779980 0.0197736 0.0195073 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= 311 312 313 316 316 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 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 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= 30876 NPrTT= 157836 LenC2= 17426 LenP2D= 53348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 6.80D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 310 312 313 314 315 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1415.48998273261 -1415.22163324987 0.268349482742 -1415.99369207302 -0.772058823147 -1416.12277538562 -0.129083312604 -1416.17919807586 -0.056422690240 -1416.18793125095 -0.008733175093 -1416.18851244904 -0.000581198086 -1416.18852531863 -0.000012869587 -1416.18826929466 0.000256023965 -1416.18827817710 -0.000008882443 -1416.18827272176 0.000005455345 -1416.18827952504 -0.000006803281 -1416.18827978776 -0.000000262723 -1416.18827978894 -0.000000001179 -1416.18827978899 -0.000000000044 -1416.18827978892 0.000000000068 -1416.18827979 16 1.410333190025e+03 -8.577761539367e+03 3.112209179120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447310 IEndB= 447310 NGot= 402653184 MDV= 402364267 LenX= 402364267 LenY= 402222450 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. -5.62535363e-06 -2.13231930e-04 2.06871237e-07 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 8 8 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 -0.023895843 -0.074444969 0.014095347 -0.023778148 0.075366184 0.008187972 0.023779477 -0.075362966 -0.008228170 0.023895409 0.074453837 -0.014055895 0.000370128 0.000084471 0.002170876 -0.000370146 -0.000085229 -0.002171667 0.001083848 -0.000192304 -0.006167586 -0.001083293 0.000192541 0.006166663 -0.000532888 0.000173017 0.005658564 0.000533422 -0.000173059 -0.005657603 0.001448399 -0.000106404 -0.004031551 -0.001448652 0.000106089 0.004030757 0.000935620 -0.000012788 0.000611289 -0.000936821 0.000015873 -0.000609583 0.009370214 0.000096088 0.001434629 -0.009369973 -0.000097033 -0.001434406 0.019868679 0.077965709 -0.011074991 0.019755463 -0.078618949 -0.004914896 -0.019758270 0.078617000 0.004954791 -0.019867028 -0.077973427 0.011036614 -0.014658403 0.012278949 0.006224274 -0.014722736 -0.011739815 0.007161701 0.014722404 0.011743453 -0.007153680 0.014659208 -0.012275817 -0.006232741 0.009886715 -0.011237609 -0.004338446 0.009929205 0.010845797 -0.005227901 -0.009928921 -0.010847726 0.005222528 -0.009887560 0.011235901 0.004343891 0.004470583 -0.016786900 -0.001446874 0.004495023 0.016604614 -0.002772024 -0.004494608 -0.016606226 0.002762625 -0.004471179 0.016785484 0.001456607 0.000067641 -0.001968820 0.000037475 0.000037090 0.001962416 -0.000183129 -0.000036952 -0.001962429 0.000183730 -0.000067696 0.001968441 -0.000037434 -0.000032710 0.001843484 0.000120933 -0.000002079 -0.001827034 0.000330688 0.000032761 -0.001843235 -0.000121550 0.000001747 0.001827499 -0.000330587 -0.000003358 -0.001680014 -0.000044802 -0.000034341 0.001667566 -0.000243643 0.000034578 -0.001667183 0.000243833 0.000003592 0.001680532 0.000044676 0.000222781 0.001146734 0.002025861 0.000243110 -0.000992874 0.002168253 -0.000222946 -0.001147730 -0.002026450 -0.000242635 0.000991138 -0.002168429 0.001703769 -0.003835653 -0.004362454 0.001744724 0.003490377 -0.004591752 -0.001742405 -0.003490470 0.004589205 -0.001706466 0.003835332 0.004364584 -0.000665684 -0.002692257 0.000441817 -0.000662698 0.002719234 0.000220622 0.000662745 -0.002719542 -0.000222272 0.000665796 0.002692111 -0.000440156 0.002664487 -0.000706088 -0.001255512 0.002666398 0.000601891 -0.001307092 -0.002666408 -0.000602477 0.001306612 -0.002664172 0.000705264 0.001255859 0.078618949 0.017652444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1416.20958380054 -1416.21007478960 -0.000490989059 -1416.21007723284 -0.000002443245 -1416.21031120798 -0.000233975142 -1416.21030601414 0.000005193848 -1416.21031512007 -0.000009105932 -1416.21032013916 -0.000005019089 -1416.21032042643 -0.000000287271 -1416.21032043207 -0.000000005639 -1416.21032043346 -0.000000001389 -1416.21032043350 -0.000000000046 -1416.21032043 11 1.409186610937e+03 -8.524972492451e+03 3.086411411456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447310 IEndB= 447310 NGot= 402653184 MDV= 402364267 LenX= 402364267 LenY= 402222450 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.769902 -18.769825 -18.769813 -18.769739 -14.056384 -14.056379 -10.027062 -10.027011 -10.026981 -10.026931 -9.941894 -9.941889 -9.941601 -9.941594 -9.940113 -9.940110 -9.937914 -9.937912 -9.937896 -9.937894 -9.936961 -9.936958 -9.936674 -9.936671 -9.896775 -9.896740 -9.892787 -9.892780 -9.888366 -9.888345 -9.886701 -9.886617 -0.986203 -0.986192 -0.968427 -0.968424 -0.886442 -0.886416 -0.810101 -0.810099 -0.745833 -0.744604 -0.728603 -0.714313 -0.709620 -0.709617 -0.693769 -0.670236 -0.645055 -0.618786 -0.618772 -0.616859 -0.588969 -0.570056 -0.562293 -0.562286 -0.552975 -0.529950 -0.517872 -0.516629 -0.513227 -0.510721 -0.474551 -0.474528 -0.454171 -0.453431 -0.434825 -0.434748 -0.432506 -0.430214 -0.430190 -0.423582 -0.413788 -0.412630 -0.407189 -0.406989 -0.402874 -0.386521 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0.974929 0.983712 0.986109 0.988169 0.993319 1.003817 1.014353 1.020221 1.026541 1.027182 1.041590 1.056332 1.065150 1.072712 1.078061 1.095553 1.099065 1.124044 1.140280 1.147290 1.150216 1.157441 1.158256 1.164101 1.168585 1.178774 1.181615 1.186200 1.190489 1.192828 1.206408 1.225074 1.235218 1.255847 1.279901 1.300352 1.317990 1.360464 1.384819 1.420393 1.437704 1.438324 1.487390 1.536493 1.575343 1.669807 1.670173 1.721285 1.721413 22.250886 22.255856 22.464839 22.465981 22.486340 22.527331 22.546231 22.546379 22.556159 22.558211 22.558219 22.564061 22.569393 22.587461 22.613973 22.642638 22.661986 22.664594 22.669048 22.669235 22.670017 22.681009 22.688139 22.692343 22.768268 22.768304 31.492845 31.492903 41.530291 41.530354 41.551774 41.551961 29.117065 29.117063 29.117060 29.117058 22.044276 22.044283 15.955362 15.954263 15.957103 15.956007 15.951243 15.951244 15.950993 15.950990 15.958145 15.958154 15.953837 15.953620 15.955993 15.955778 15.956210 15.956210 15.956282 15.956282 15.957446 15.957462 15.958075 15.958141 15.958072 15.958092 15.958705 15.957380 2.386989 2.387182 2.663326 2.663329 2.186123 2.185820 1.547372 1.547341 1.439101 1.468249 1.407876 1.470533 1.667431 1.667426 1.514133 1.539885 1.525053 1.956277 1.954261 1.508145 1.552001 1.594315 1.581110 1.580939 1.519287 1.370288 1.181476 1.192699 1.305110 1.221666 1.495299 1.495894 1.362290 1.353948 1.623163 1.635801 0.854728 1.255622 1.251051 0.955675 1.243769 1.230483 1.671378 1.630634 1.039955 1.986204 2.004717 1.576242 1.180733 2.202952 1.562069 1.460949 1.173043 1.664815 1.677518 1.399449 1.481875 1.148078 1.304739 1.226823 1.494371 1.505217 1.256215 1.158194 1.512939 1.224850 1.120999 1.200249 1.081790 1.172127 1.049839 1.007613 1.696757 1.613353 1.538057 1.250719 1.250697 2.283932 2.296653 1.830322 1.805407 2.450179 2.450294 1.924437 1.924419 1.541713 1.541686 1.739601 1.739706 2.197483 2.198525 1.336394 1.266939 1.231281 1.006700 1.371089 1.329435 1.104113 1.895742 1.895814 1.583722 1.042397 1.215416 1.210941 1.582174 1.185022 1.134347 1.348415 1.391934 1.274859 1.324314 1.369213 1.217874 1.495802 1.253546 1.394030 0.903359 1.234746 1.558349 1.675058 1.312514 1.651596 1.348724 1.350433 1.592362 1.336092 1.574520 1.351895 1.150119 1.292725 1.220654 1.382567 1.979447 1.307932 1.828974 1.768091 1.364539 1.252765 1.503564 1.560690 1.472723 1.399427 1.408248 1.931368 1.971100 1.606646 1.329468 1.636447 1.837750 1.572864 1.593489 1.341014 1.798160 1.704209 1.306083 1.344638 1.546138 1.498777 1.337310 1.068134 1.033022 1.271047 1.410276 1.623198 1.616335 1.928816 2.227976 1.926525 1.851032 1.813111 1.981645 2.060866 2.066889 1.500055 1.432756 1.592943 2.124135 1.910870 1.516191 1.729657 1.872521 1.714455 1.841961 1.624935 1.591536 1.932023 1.675689 1.824778 1.870398 2.184524 1.969205 2.400255 2.164180 2.047709 2.043563 1.985160 2.050083 2.080153 2.090242 1.709080 2.199805 2.094038 1.941543 1.980001 1.643314 2.470935 1.751013 2.621000 2.229728 2.146012 2.780010 3.030974 3.133307 1.594319 2.550991 1.686128 1.956060 1.863572 1.283045 1.435236 2.183842 2.339267 2.327147 3.318974 3.253119 2.221815 2.541242 2.493209 2.036997 1.883039 2.355640 2.342315 2.335269 2.100322 2.554899 2.426725 2.646361 2.556521 2.495062 2.352742 2.352151 2.611001 2.609739 2.583505 2.608256 2.565186 2.872082 2.638116 2.591576 2.590828 2.790191 2.786096 2.850395 2.913013 2.849363 2.859773 2.739518 2.992260 2.836327 2.843770 3.122105 3.001885 2.440850 3.076088 3.112814 2.796212 2.788605 3.115398 3.072616 3.055394 3.040808 2.711085 2.749626 3.005656 3.035519 2.875229 2.918590 2.828541 2.731179 2.592245 2.602491 2.643660 2.675899 2.617569 2.745140 2.728698 2.662686 2.599124 2.612682 2.636427 2.859620 2.729059 2.889715 2.753421 2.762448 2.797446 2.758169 2.754375 2.860487 3.033704 3.250694 2.895644 3.254386 2.865529 2.864457 3.330692 3.301967 3.040355 5.148642 5.132442 5.204046 5.206676 57.410715 57.410476 57.407073 57.406186 57.415478 57.414585 57.410862 57.410887 57.406822 57.403405 57.403414 57.397877 57.402165 57.408114 57.405060 57.398570 57.396953 57.398384 57.392491 57.393562 57.388787 57.376092 57.375740 57.371903 57.386196 57.386206 80.074989 80.074981 105.843028 105.843015 105.841956 105.841931 1.409186610937D+03 PT18654.100S 2018-04-13T03:13:04.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85921 0.97485 0.83185 1.23730 1.11863 1.05509 0.37601 0.22350 0.35224 1.13244 0.85921 0.97485 0.83186 1.23753 1.11281 1.06068 0.37624 0.21782 0.35769 1.13244 0.85921 0.97485 0.83186 1.23753 1.11286 1.06064 0.37624 0.21785 0.35766 1.13244 0.85921 0.97485 0.83185 1.23730 1.11859 1.05513 0.37601 0.22345 0.35228 1.15929 0.83092 0.82596 0.72904 0.99320 0.96770 1.09730 0.20031 0.05149 0.39580 1.15929 0.83092 0.82596 0.72904 0.99320 0.96769 1.09731 0.20031 0.05147 0.39581 1.17429 0.81420 0.72385 0.61315 0.86663 0.91590 0.87953 0.05302 0.21700 0.13835 1.17429 0.81420 0.72385 0.61315 0.86663 0.91590 0.87953 0.05302 0.21700 0.13835 1.17429 0.81420 0.72372 0.61571 0.86632 0.91744 0.87792 0.05455 0.22047 0.13496 1.17429 0.81420 0.72372 0.61571 0.86632 0.91744 0.87792 0.05455 0.22047 0.13496 1.17428 0.81422 0.72301 0.61831 0.86275 0.91867 0.88327 0.04293 0.20674 0.13564 1.17428 0.81422 0.72301 0.61831 0.86275 0.91867 0.88327 0.04293 0.20674 0.13564 1.17428 0.81419 0.72577 0.61278 0.86025 0.92960 0.87611 0.03855 0.22250 0.12813 1.17428 0.81419 0.72577 0.61278 0.86025 0.92960 0.87611 0.03855 0.22250 0.12813 1.17433 0.81423 0.73208 0.65563 0.75988 0.97305 0.89676 0.02931 0.19894 0.13927 1.17433 0.81423 0.73208 0.65563 0.75988 0.97305 0.89675 0.02931 0.19894 0.13927 1.17448 0.81386 0.79293 0.20875 0.88060 0.85908 0.77500 0.15558 0.09990 0.15658 1.17448 0.81386 0.79292 0.20878 0.88052 0.86116 0.77300 0.15561 0.09713 0.15930 1.17448 0.81386 0.79292 0.20877 0.88052 0.86115 0.77301 0.15562 0.09714 0.15928 1.17448 0.81386 0.79293 0.20875 0.88060 0.85910 0.77498 0.15557 0.09988 0.15661 1.17430 0.81374 0.75155 0.48784 0.89370 0.92365 0.81179 0.01738 -0.22601 0.17840 1.17430 0.81374 0.75155 0.48784 0.89376 0.92206 0.81331 0.01724 -0.22452 0.17702 1.17430 0.81374 0.75155 0.48784 0.89376 0.92207 0.81329 0.01724 -0.22454 0.17705 1.17430 0.81374 0.75155 0.48785 0.89370 0.92364 0.81179 0.01738 -0.22602 0.17841 1.17436 0.81400 0.75465 0.55103 0.88763 0.96350 0.77578 0.07360 0.18869 0.18242 1.17436 0.81400 0.75465 0.55102 0.88763 0.96334 0.77594 0.07353 0.18959 0.18162 1.17436 0.81400 0.75465 0.55102 0.88763 0.96334 0.77593 0.07353 0.18958 0.18163 1.17436 0.81400 0.75465 0.55103 0.88763 0.96351 0.77578 0.07359 0.18870 0.18241 1.17440 0.81413 0.75894 0.51224 0.90278 0.92838 0.78187 0.13628 -0.00305 0.20999 1.17440 0.81413 0.75894 0.51223 0.90282 0.92716 0.78304 0.13650 -0.00922 0.21590 1.17440 0.81413 0.75894 0.51223 0.90282 0.92717 0.78303 0.13650 -0.00918 0.21587 1.17440 0.81413 0.75894 0.51224 0.90278 0.92838 0.78187 0.13628 -0.00311 0.21004 0.51527 0.28372 0.51527 0.28371 0.51527 0.28372 0.51527 0.28372 0.51503 0.28146 0.51503 0.28146 0.51503 0.28146 0.51503 0.28146 0.51459 0.28284 0.51459 0.28285 0.51459 0.28285 0.51459 0.28284 0.51313 0.26170 0.51313 0.26171 0.51313 0.26172 0.51313 0.26170 0.50661 0.25812 0.50660 0.25812 0.50660 0.25811 0.50660 0.25813 0.51329 0.21754 0.51329 0.21753 0.51329 0.21753 0.51329 0.21754 0.51653 0.24340 0.51653 0.24342 0.51653 0.24342 0.51652 0.24341 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 O O 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 -0.161118 -0.161132 -0.161133 -0.161116 -0.251004 -0.251004 -0.395906 -0.395906 -0.399568 -0.399568 -0.379821 -0.379821 -0.382153 -0.382153 -0.373476 -0.373476 0.083242 0.083247 0.083242 0.083247 0.173659 0.173702 0.173692 0.173669 -0.365662 -0.365679 -0.365679 -0.365663 -0.215956 -0.215919 -0.215918 -0.215956 0.201012 0.201013 0.201011 0.201015 0.203514 0.203510 0.203512 0.203514 0.202569 0.202560 0.202561 0.202569 0.225172 0.225159 0.225158 0.225172 0.235271 0.235288 0.235287 0.235272 0.269170 0.269178 0.269178 0.269170 0.240070 0.240056 0.240056 0.240070 0.00000 -14.05638 -10.02706 -10.02701 -10.02698 -10.02693 -9.94189 -9.94189 -9.94160 -9.94159 -9.94011 -9.94011 -9.93791 -9.93791 -9.93790 -9.93789 -9.93696 -9.93696 -9.93667 -9.93667 -9.89677 -9.89674 -9.89279 -9.89278 -9.88837 -9.88835 -9.88670 -9.88662 -0.98620 -0.98619 -0.96843 -0.96842 -0.88644 -0.88642 -0.81010 -0.81010 -0.74583 -0.74460 -0.72860 -0.71431 -0.70962 -0.70962 -0.69377 -0.67024 -0.64506 -0.61879 -0.61877 -0.61686 -0.58897 -0.57006 -0.56229 -0.56229 -0.55298 -0.52995 -0.51787 -0.51663 -0.51323 -0.51072 -0.47455 -0.47453 -0.45417 -0.45343 -0.43482 -0.43475 -0.43251 -0.43021 -0.43019 -0.42358 -0.41379 -0.41263 -0.40719 -0.40699 -0.40287 -0.38652 -0.38610 -0.38421 -0.37965 -0.37705 -0.37014 -0.36954 -0.36157 -0.35636 -0.35621 -0.35112 -0.34738 -0.34632 -0.34325 -0.33855 -0.33418 -0.33388 -0.33112 -0.32088 -0.31992 -0.30910 -0.29994 -0.29114 -0.28612 -0.27988 -0.27751 -0.27333 -0.27171 -0.25793 -0.25755 -0.25627 -0.25627 -0.24413 -0.24327 -0.23703 -0.23416 -0.22418 -0.22418 -0.12241 -0.12240 -0.07810 -0.07805 -0.02221 -0.02220 0.01479 0.01494 0.07826 0.07912 0.08251 0.08283 0.08665 0.08691 0.09268 0.09812 0.09812 0.10310 0.10738 0.10864 0.10870 0.11209 0.11888 0.11968 0.12398 0.12668 0.12894 0.12915 0.13236 0.13426 0.14473 0.14618 0.15076 0.15279 0.15676 0.15906 0.16034 0.17248 0.17436 0.17565 0.18264 0.18773 0.18871 0.18993 0.19090 0.19298 0.19529 0.19639 0.19820 0.19979 0.20781 0.21631 0.21676 0.21856 0.22122 0.22707 0.23016 0.23329 0.23997 0.24413 0.24966 0.25108 0.25269 0.25994 0.26571 0.26822 0.26887 0.27038 0.27374 0.27491 0.28198 0.29106 0.29134 0.29410 0.29658 0.30243 0.30398 0.30709 0.30894 0.31496 0.31676 0.31814 0.32131 0.32341 0.32689 0.33531 0.33567 0.33747 0.33960 0.34382 0.34980 0.35003 0.35229 0.35444 0.36220 0.36481 0.36915 0.36984 0.37421 0.37619 0.38162 0.38515 0.39169 0.39695 0.40953 0.41097 0.41915 0.42120 0.42905 0.43060 0.43198 0.43425 0.43456 0.43794 0.43919 0.44109 0.44999 0.45621 0.46086 0.46392 0.47281 0.47779 0.48991 0.50226 0.50628 0.50708 0.50757 0.51276 0.52623 0.52864 0.53475 0.53752 0.54344 0.54744 0.55346 0.56054 0.57133 0.57938 0.59612 0.59664 0.60104 0.60131 0.63392 0.63970 0.64138 0.64759 0.66039 0.66783 0.66897 0.67002 0.67992 0.72985 0.73134 0.73408 0.73620 0.75546 0.77434 0.77469 0.78679 0.78712 0.79164 0.81160 0.82081 0.83458 0.85065 0.85162 0.87058 0.88447 0.88696 0.88897 0.89336 0.90718 0.90753 0.90987 0.91842 0.94569 0.94927 0.95667 0.96841 0.97368 0.97493 0.98371 0.98611 0.98817 0.99332 1.00382 1.01435 1.02022 1.02654 1.02718 1.04159 1.05633 1.06515 1.07271 1.07806 1.09555 1.09906 1.12404 1.14028 1.14729 1.15022 1.15744 1.15826 1.16410 1.16859 1.17877 1.18161 1.18620 1.19049 1.19283 1.20641 1.22507 1.23522 1.25585 1.27990 1.30035 1.31799 1.36046 1.38482 1.42039 1.43770 1.43832 1.48739 1.53649 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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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85913 0.97872 0.85601 1.24300 1.09139 1.03280 0.39603 0.25512 0.35572 1.13254 0.85913 0.97870 0.85607 1.24829 1.06334 1.05559 0.40045 0.23076 0.37555 1.13254 0.85913 0.97876 0.85586 1.24430 1.08454 1.03835 0.39903 0.24793 0.36019 1.13254 0.85913 0.97866 0.85622 1.24239 1.06946 1.05538 0.39696 0.23451 0.37508 1.15926 0.83094 0.82746 0.71329 0.99905 0.97299 1.10009 0.18243 0.04618 0.38542 1.15926 0.83094 0.82744 0.71341 1.00026 0.97165 1.10011 0.18504 0.04271 0.38671 1.17431 0.81421 0.72346 0.62000 0.85882 0.91528 0.87797 0.05111 0.20937 0.14159 1.17431 0.81421 0.72343 0.62028 0.85873 0.91550 0.87790 0.05150 0.21147 0.14092 1.17431 0.81421 0.72331 0.62264 0.85839 0.91680 0.87703 0.05298 0.21631 0.13824 1.17431 0.81421 0.72336 0.62238 0.85835 0.91736 0.87646 0.05232 0.21584 0.13790 1.17430 0.81423 0.72272 0.62421 0.85519 0.91787 0.88195 0.04181 0.19850 0.13928 1.17430 0.81423 0.72273 0.62443 0.85518 0.91862 0.88126 0.04209 0.20071 0.13834 1.17429 0.81420 0.72557 0.61838 0.85290 0.93065 0.87623 0.04007 0.21379 0.13192 1.17429 0.81420 0.72559 0.61823 0.85246 0.93174 0.87567 0.03890 0.21479 0.13127 1.17430 0.81422 0.73334 0.64797 0.75987 0.98001 0.90091 0.02358 0.19556 0.14060 1.17430 0.81422 0.73335 0.64808 0.76120 0.98174 0.89784 0.02391 0.19677 0.13906 1.17454 0.81388 0.79207 0.23511 0.87799 0.84218 0.76744 0.15645 0.09786 0.16057 1.17454 0.81388 0.79208 0.23506 0.87632 0.85120 0.76012 0.15844 0.08364 0.17220 1.17454 0.81388 0.79215 0.23462 0.87537 0.84489 0.76713 0.15976 0.09314 0.16300 1.17454 0.81388 0.79199 0.23572 0.87614 0.84976 0.76189 0.15500 0.08610 0.17171 1.17431 0.81377 0.75047 0.49906 0.89152 0.92249 0.80782 0.00521 -0.22075 0.17696 1.17431 0.81377 0.75046 0.49916 0.89277 0.91581 0.81329 0.00430 -0.21628 0.17292 1.17431 0.81377 0.75050 0.49867 0.89139 0.92209 0.80843 0.00691 -0.22311 0.17884 1.17431 0.81377 0.75045 0.49941 0.89093 0.91847 0.81247 0.00682 -0.22285 0.17560 1.17439 0.81402 0.75530 0.55892 0.88333 0.95502 0.77031 0.07161 0.18261 0.18905 1.17439 0.81402 0.75530 0.55887 0.88326 0.95555 0.76986 0.07119 0.18502 0.18723 1.17439 0.81402 0.75530 0.55901 0.88190 0.95710 0.76966 0.07266 0.18338 0.18708 1.17439 0.81402 0.75530 0.55880 0.88187 0.95741 0.76939 0.07286 0.18505 0.18570 1.17444 0.81415 0.75920 0.52451 0.90429 0.91682 0.77347 0.12764 0.01512 0.20234 1.17444 0.81415 0.75920 0.52451 0.90530 0.91141 0.77788 0.13268 -0.01174 0.22420 1.17444 0.81415 0.75921 0.52453 0.90346 0.91686 0.77427 0.13225 0.00653 0.20626 1.17444 0.81415 0.75920 0.52449 0.90298 0.91395 0.77762 0.13021 -0.00799 0.22298 0.51383 0.28978 0.51384 0.28971 0.51386 0.28889 0.51380 0.28995 0.51375 0.28651 0.51378 0.28620 0.51380 0.28634 0.51372 0.28676 0.51344 0.28783 0.51347 0.28791 0.51346 0.28643 0.51344 0.28880 0.51296 0.26480 0.51298 0.26497 0.51305 0.26640 0.51287 0.26342 0.50985 0.25134 0.50976 0.25159 0.51005 0.25144 0.50953 0.25162 0.51093 0.21962 0.51094 0.21959 0.51093 0.21962 0.51094 0.21958 0.51429 0.24735 0.51430 0.24735 0.51429 0.24732 0.51430 0.24737 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 O O 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 -0.200465 -0.200410 -0.200627 -0.200333 -0.217100 -0.217525 -0.386106 -0.388250 -0.394203 -0.392498 -0.370061 -0.371889 -0.378001 -0.377156 -0.370365 -0.370455 0.081908 0.082512 0.081523 0.083262 0.179130 0.179489 0.178195 0.180612 -0.354581 -0.354681 -0.354499 -0.354803 -0.211991 -0.212010 -0.211956 -0.212039 0.196391 0.196453 0.197248 0.196250 0.199739 0.200020 0.199864 0.199518 0.198727 0.198615 0.200106 0.197761 0.222237 0.222051 0.220551 0.223711 0.238813 0.238653 0.238514 0.238856 0.269444 0.269476 0.269454 0.269486 0.238361 0.238353 0.238385 0.238336 0.00000 4.57063259e-03 -1.31371521e-01 1.41104455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0116 -0.3339 0.0359 0.3360 -96.3596 -208.0834 -187.4642 -1.5947 -30.5748 0.4795 67.6095 -44.1143 -23.4951 -1.5947 -30.5748 0.4795 5.7098 13.7979 -2.1913 1.1883 -56.7752 7.3198 -3.1376 19.3447 0.6631 19.3299 -44318.5954 -1824.0121 -934.2244 -192.1615 -4294.0805 -29.0354 4.4841 152.8450 -0.0895 -11642.1697 -11146.6864 -439.2448 12.4610 -253.7119 15.9464 0 -1416.2103204 6.154E-9 4.329E-6 50.2659732,-32.7979309,-17.4680424,-1.1856214,-22.7316519,0.3565005 C01 [X(C26H28N2O4)] 0.0045706 -0.1313715 0.0141104 @ -0.000003815 -0.000010132 -0.000001232 -0.000002768 0.000011149 -0.000003904 -0.000001489 -0.000011755 -0.000008321 0.000005431 0.000010349 0.000004855 0.000001769 0.000009557 -0.000008957 -0.000003098 -0.000002470 -0.000000135 0.000000002 0.000002488 -0.000002996 0.000000170 0.000000852 0.000000748 -0.000000656 0.000001959 0.000001604 -0.000000530 0.000000052 0.000000815 0.000001909 0.000001030 -0.000001285 -0.000004520 0.000002571 -0.000002922 0.000003319 -0.000002955 -0.000000317 0.000001425 0.000001654 0.000002661 -0.000000986 -0.000003029 0.000005167 0.000000631 0.000002758 -0.000006818 0.000003703 0.000004277 0.000007030 -0.000001476 -0.000008981 0.000004337 0.000012907 0.000006371 0.000022326 -0.000009315 -0.000003110 -0.000009466 -0.000003790 -0.000004567 0.000002980 -0.000004373 0.000005294 0.000001174 -0.000000514 -0.000004405 -0.000008680 0.000005583 0.000005504 -0.000001038 0.000007847 -0.000000318 -0.000002180 0.000009013 -0.000000885 -0.000004212 -0.000006638 -0.000000399 0.000002001 -0.000008946 -0.000001421 0.000002786 -0.000002310 -0.000009571 0.000001772 -0.000002696 0.000010717 0.000000296 0.000002395 -0.000010923 -0.000001295 0.000001780 0.000010456 0.000000700 -0.000000375 -0.000001031 0.000002354 -0.000000129 0.000000305 -0.000002467 0.000000433 -0.000001037 0.000000263 -0.000000556 -0.000001882 0.000000498 -0.000000184 -0.000001136 -0.000000370 0.000000155 -0.000000306 0.000001893 0.000000691 -0.000001785 0.000001279 -0.000000283 -0.000000235 -0.000001381 0.000001305 -0.000000340 0.000000012 -0.000001550 0.000001932 -0.000001444 0.000000315 -0.000001885 -0.000001348 -0.000000202 -0.000002659 0.000002106 0.000000592 0.000000727 -0.000000831 -0.000000434 0.000002588 0.000002390 -0.000000077 -0.000001659 0.000001078 -0.000001043 -0.000000954 -0.000002346 -0.000002401 0.000003450 0.000000349 0.000001846 0.000002719 -0.000000447 -0.000003519 -0.000004439 0.000001502 0.000004852 -0.000005005 -0.000000285 -0.000002133 0.000000093 0.000002029 -0.000002107 0.000000937 -0.000000677 0.000002237 -0.000001244 -0.000000468 0.000002373 0.000000897 -0.000001771 0.000002201 0.000002666 0.000000302 0.000001780 -0.000002304 -0.000001076 -0.000001756 0.000001770 0.000001752 -0.000001995 -0.000002301 -0.000000397 404.28919999999965 AuxInfo=1/0/N:7,8,9,10,11,12,29,30,31,32,13,14,25,26,27,28,15,16,21,22,23,24,17,18,19,20,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1,31.1,32.1/rA:60O1O1O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s5s13;s6s14;s1s5;s2s5;s3s6;s4s6;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000289852 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C26H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.28919999999965 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,29,30,31,32,13,14,25,26,27,28,15,16,21,22,23,24,17,18,19,20,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1,31.1,32.1/rA:60O1O1O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s5s13;s6s14;s1s5;s2s5;s3s6;s4s6;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27092.inp" -scrdir="/scratch/" chk=000289852-Freq.chk nprocshared=4 mem=3GB #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 000289852 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000021 0.000005 0.047918 0.012563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635081e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2613.1641576235 376 880 376 115 115 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 C26H28N2O4 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 0 404.28919999999965 AuxInfo=1/0/N:7,8,9,10,11,12,29,30,31,32,13,14,25,26,27,28,15,16,21,22,23,24,17,18,19,20,5,6,1,2,3,4/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1,31.1,32.1/rA:60O1O1O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s5s13;s6s14;s1s5;s2s5;s3s6;s4s6;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5779981 0.0197736 0.0195073 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= 30876 NPrTT= 157836 LenC2= 17426 LenP2D= 53348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 6.80D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 310 313 313 314 315 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1415.51219866553 -1415.07615778203 0.436040883495 -1416.00515812080 -0.929000338772 -1416.15314239206 -0.147984271254 -1416.20126244342 -0.048120051365 -1416.20951684547 -0.008254402044 -1416.21008926427 -0.000572418805 -1416.21010075253 -0.000011488256 -1416.21011032458 -0.000009572049 -1416.21031051342 -0.000200188839 -1416.21031789562 -0.000007382199 -1416.21031043506 0.000007460556 -1416.21031936086 -0.000008925802 -1416.21031973147 -0.000000370604 -1416.21031973441 -0.000000002944 -1416.21031973486 -0.000000000455 -1416.21031973491 -0.000000000046 -1416.21031973 17 1.409186599699e+03 -8.524972462005e+03 3.086411384947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 447934 IEndB= 447934 NGot= 402653184 MDV= 402363643 LenX= 402363643 LenY= 402221826 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= 402652204 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= 610000000 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= 3.00D-14 1.00D-09 XBig12= 9.18D+02 1.26D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 5.03D+02 2.88D+00. 180 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 1.49D+00 1.18D-01. 179 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 8.93D-04 3.12D-03. 120 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 8.29D-08 2.46D-05. 19 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 1.39D-11 2.50D-07. 2 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 3.71D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 863 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.163 -1.074 304.364 68.340 1.089 195.379 621.836 -0.001 793.334 149.119 6.727 340.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6394S 2018-04-13T03:39:55.000+02:00 -18.76990 -18.76982 -18.76981 -18.76974 -14.05638 -14.05638 -10.02706 -10.02701 -10.02698 -10.02693 -9.94189 -9.94189 -9.94160 -9.94159 -9.94011 -9.94011 -9.93791 -9.93791 -9.93790 -9.93789 -9.93696 -9.93696 -9.93667 -9.93667 -9.89677 -9.89674 -9.89279 -9.89278 -9.88837 -9.88834 -9.88670 -9.88662 -0.98620 -0.98619 -0.96843 -0.96842 -0.88644 -0.88642 -0.81010 -0.81010 -0.74583 -0.74460 -0.72860 -0.71431 -0.70962 -0.70962 -0.69377 -0.67024 -0.64506 -0.61879 -0.61877 -0.61686 -0.58897 -0.57006 -0.56229 -0.56229 -0.55298 -0.52995 -0.51787 -0.51663 -0.51323 -0.51072 -0.47455 -0.47453 -0.45417 -0.45343 -0.43482 -0.43475 -0.43251 -0.43021 -0.43019 -0.42358 -0.41379 -0.41263 -0.40719 -0.40699 -0.40287 -0.38652 -0.38610 -0.38421 -0.37965 -0.37705 -0.37014 -0.36954 -0.36157 -0.35636 -0.35621 -0.35112 -0.34738 -0.34632 -0.34325 -0.33855 -0.33418 -0.33388 -0.33112 -0.32088 -0.31992 -0.30910 -0.29994 -0.29114 -0.28612 -0.27988 -0.27751 -0.27333 -0.27171 -0.25793 -0.25755 -0.25627 -0.25627 -0.24413 -0.24327 -0.23703 -0.23416 -0.22418 -0.22418 -0.12241 -0.12240 -0.07810 -0.07805 -0.02221 -0.02220 0.01479 0.01494 0.07826 0.07912 0.08251 0.08283 0.08665 0.08691 0.09268 0.09812 0.09812 0.10310 0.10738 0.10864 0.10870 0.11209 0.11888 0.11968 0.12398 0.12668 0.12894 0.12915 0.13236 0.13426 0.14473 0.14618 0.15076 0.15279 0.15676 0.15906 0.16034 0.17248 0.17436 0.17565 0.18264 0.18773 0.18871 0.18993 0.19090 0.19298 0.19529 0.19639 0.19820 0.19979 0.20781 0.21630 0.21676 0.21856 0.22122 0.22707 0.23016 0.23329 0.23997 0.24413 0.24966 0.25108 0.25269 0.25994 0.26571 0.26822 0.26887 0.27038 0.27374 0.27491 0.28198 0.29106 0.29134 0.29410 0.29658 0.30243 0.30398 0.30709 0.30894 0.31496 0.31676 0.31814 0.32131 0.32341 0.32689 0.33531 0.33567 0.33747 0.33960 0.34382 0.34980 0.35003 0.35229 0.35444 0.36220 0.36481 0.36915 0.36984 0.37421 0.37619 0.38161 0.38515 0.39169 0.39695 0.40953 0.41097 0.41915 0.42120 0.42905 0.43060 0.43198 0.43425 0.43456 0.43794 0.43919 0.44109 0.44999 0.45621 0.46086 0.46392 0.47280 0.47779 0.48991 0.50226 0.50628 0.50708 0.50757 0.51276 0.52623 0.52864 0.53475 0.53752 0.54344 0.54744 0.55346 0.56054 0.57133 0.57938 0.59612 0.59664 0.60104 0.60131 0.63392 0.63970 0.64138 0.64759 0.66039 0.66783 0.66897 0.67002 0.67992 0.72985 0.73134 0.73408 0.73620 0.75546 0.77434 0.77470 0.78679 0.78712 0.79164 0.81160 0.82081 0.83458 0.85065 0.85162 0.87058 0.88447 0.88696 0.88897 0.89336 0.90718 0.90753 0.90987 0.91842 0.94569 0.94927 0.95667 0.96841 0.97368 0.97493 0.98371 0.98611 0.98817 0.99332 1.00382 1.01435 1.02022 1.02654 1.02718 1.04159 1.05633 1.06515 1.07271 1.07806 1.09555 1.09906 1.12404 1.14028 1.14729 1.15022 1.15744 1.15826 1.16410 1.16859 1.17877 1.18161 1.18620 1.19049 1.19283 1.20641 1.22507 1.23522 1.25585 1.27990 1.30035 1.31799 1.36046 1.38482 1.42039 1.43770 1.43832 1.48739 1.53649 1.57534 1.66981 1.67017 1.72129 1.72141 22.25089 22.25586 22.46484 22.46598 22.48634 22.52733 22.54623 22.54638 22.55616 22.55821 22.55822 22.56406 22.56939 22.58746 22.61397 22.64264 22.66199 22.66459 22.66905 22.66924 22.67002 22.68101 22.68814 22.69234 22.76827 22.76830 31.49285 31.49290 41.53029 41.53035 41.55177 41.55196 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 O O 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 -0.200467 -0.200411 -0.200626 -0.200332 -0.217101 -0.217519 -0.386103 -0.388247 -0.394202 -0.392498 -0.370060 -0.371887 -0.377999 -0.377158 -0.370363 -0.370463 0.081911 0.082510 0.081522 0.083261 0.179129 0.179494 0.178193 0.180609 -0.354583 -0.354682 -0.354497 -0.354803 -0.211993 -0.212008 -0.211954 -0.212041 0.196390 0.196452 0.197247 0.196249 0.199738 0.200019 0.199863 0.199517 0.198727 0.198614 0.200105 0.197761 0.222236 0.222050 0.220552 0.223711 0.238812 0.238652 0.238516 0.238858 0.269444 0.269477 0.269454 0.269486 0.238362 0.238352 0.238384 0.238337 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 32 O O 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 -0.200467 -0.200411 -0.200626 -0.200332 -0.217101 -0.217519 0.006740 0.005249 0.005555 0.006883 0.027281 0.025979 0.066287 0.067105 0.107100 0.106912 0.081911 0.082510 0.081522 0.083261 0.179129 0.179494 0.178193 0.180609 -0.085139 -0.085205 -0.085043 -0.085317 0.026369 0.026344 0.026430 0.026296 0.00000 -4.60030882e-03 1.31425951e-01 1.35233276e-02 4.29162990e+02 -1.07425516e+00 3.04363688e+02 6.83395876e+01 1.08927587e+00 1.95378752e+02 -12.3538 -3.1295 -0.0015 -0.0008 0.0016 2.2796 8.4494 10.6967 12.2927 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 5.8250 8.4756 11.5621 14.6582 22.8795 25.7900 42.1461 48.9529 66.1678 83.8106 85.3136 96.7915 108.1384 122.6509 129.5525 137.9587 137.9712 144.8007 153.0112 170.5885 173.2294 203.9187 205.7581 230.3307 231.1553 262.0885 264.2459 281.4946 309.5565 327.1766 336.5845 376.7126 393.8562 413.2130 420.1941 456.4227 456.4460 462.5491 484.8600 523.2785 523.4390 539.4413 546.7403 605.0516 606.3213 659.1376 659.1455 676.7168 676.8754 699.7812 700.0131 716.5557 716.9189 720.7749 727.2005 736.0032 749.0808 774.4770 785.0797 785.4592 795.6157 795.7249 813.9993 843.4660 864.0834 902.4698 906.1347 906.1861 941.5304 946.1083 956.7563 973.7757 973.8666 990.2935 990.8701 1004.6064 1005.6624 1005.7877 1012.6514 1016.3935 1029.7809 1033.0107 1043.9182 1046.4938 1059.6224 1071.9463 1072.5854 1072.6291 1080.8976 1081.3447 1102.5555 1167.3350 1167.3963 1170.4817 1170.7106 1181.5792 1199.7174 1202.0837 1202.7298 1208.3069 1226.6482 1242.4578 1254.8901 1273.5000 1279.1515 1282.7419 1283.6215 1284.4250 1291.5911 1297.2941 1299.9037 1303.9386 1328.2379 1331.6235 1334.0761 1337.8862 1340.3865 1353.7124 1356.4426 1360.6532 1372.0211 1375.3384 1416.0772 1416.1703 1446.3794 1446.8032 1453.4221 1453.4323 1455.6240 1456.0305 1459.6076 1460.2588 1464.1350 1465.2308 1470.2679 1477.2639 1483.4163 1487.9342 1615.1007 1615.1233 1617.7760 1617.9129 1627.0666 1627.2901 1675.9455 1676.0006 2950.4073 2951.4135 2953.6524 2954.8732 2960.3207 2965.6318 2984.1608 2984.2879 2986.4823 2990.1032 2997.4535 3009.1308 3011.2705 3013.2129 3024.2410 3036.6626 3046.0206 3048.8683 3080.0936 3082.2784 3139.1104 3139.1897 3152.6689 3152.7200 3164.2813 3164.3047 3174.2870 3174.3492 5.2954 5.5507 5.4638 6.1704 4.9781 3.9224 2.1806 5.7536 3.0779 2.5837 3.5963 4.6294 2.4067 1.9664 5.5365 4.9774 4.9798 2.1121 1.9893 9.0191 6.4996 5.0186 4.6922 4.2986 4.4187 3.2517 3.1255 6.1476 4.2421 9.4936 9.8543 4.7084 3.2993 3.2407 3.3603 4.8839 4.8857 3.9985 3.1500 7.2049 7.2019 6.8144 5.8585 9.0099 8.2161 4.8002 4.7988 4.9428 4.9885 5.4172 5.4217 3.0760 3.0677 1.0631 1.0774 1.1274 1.2362 1.3955 5.2876 4.9128 1.6856 1.6831 1.7175 2.8991 2.5507 1.6003 1.3908 1.3922 6.9697 7.1848 1.4956 1.4134 1.4133 5.0735 4.7586 1.6957 1.3481 1.3485 2.2965 2.0813 3.3172 2.1744 2.6267 1.7272 3.5230 2.5832 2.6577 2.6545 2.1546 2.2613 5.1989 1.2084 1.2073 2.0455 2.0322 2.1169 1.9364 2.4782 2.9019 1.3579 1.6250 1.2845 1.4120 1.2805 1.2368 1.1248 1.4826 1.3519 1.0538 1.1529 1.0867 1.3137 1.5847 1.3442 1.2375 3.3864 2.8676 1.5236 1.6993 1.6068 1.5738 1.5422 5.9614 5.9230 1.2502 1.2612 2.4655 2.4673 2.0820 2.1061 1.0768 1.0920 1.0725 1.0739 1.0920 1.0989 1.1008 1.1009 7.7054 7.7053 8.4221 8.4204 10.7269 10.7803 11.7191 11.7187 1.0587 1.0586 1.0591 1.0591 1.0592 1.0585 1.0965 1.0589 1.0590 1.0982 1.1005 1.1032 1.0582 1.0582 1.1045 1.1045 1.1041 1.1041 1.1061 1.1061 1.0864 1.0864 1.0906 1.0906 1.0956 1.0956 1.1004 1.1004 0.0001 0.0002 0.0004 0.0008 0.0015 0.0015 0.0023 0.0081 0.0079 0.0107 0.0154 0.0256 0.0166 0.0174 0.0547 0.0558 0.0559 0.0261 0.0274 0.1546 0.1149 0.1230 0.1170 0.1344 0.1391 0.1316 0.1286 0.2870 0.2395 0.5987 0.6578 0.3937 0.3015 0.3260 0.3496 0.5994 0.5997 0.5040 0.4363 1.1624 1.1626 1.1683 1.0318 1.9434 1.7796 1.2288 1.2284 1.3336 1.3466 1.5630 1.5653 0.9306 0.9290 0.3254 0.3357 0.3598 0.4087 0.4932 1.9202 1.7858 0.6287 0.6279 0.6705 1.2152 1.1221 0.7679 0.6728 0.6736 3.6403 3.7892 0.8066 0.7896 0.7897 2.9315 2.7527 1.0083 0.8033 0.8037 1.3875 1.2668 2.0726 1.3671 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