Gaussian 09 GINC-KIMIK2079 CBGUSER 000293610 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.3875999999998 0 1 AuxInfo=1/0/N:19,20,21,13,14,15,16,17,18,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/rA:51SSSCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29159.inp" -scrdir="/scratch/" chk=000293610.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 000293610 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 4 5 4 6 5 6 7 8 9 10 11 12 13 22 23 14 24 25 15 26 27 16 28 29 17 30 31 18 32 33 19 34 35 19 36 37 20 38 39 20 40 41 21 42 43 21 44 45 46 47 48 49 50 51 1.8288 1.8302 1.8455 1.8343 1.8383 1.8349 1.5174 1.5275 1.5234 1.5226 1.5283 1.5172 1.5369 1.1123 1.1127 1.5367 1.1135 1.1106 1.5374 1.1091 1.1126 1.5364 1.1128 1.1124 1.5371 1.1108 1.113 1.5377 1.1113 1.1106 1.5339 1.1085 1.1059 1.5339 1.1063 1.1082 1.5342 1.1083 1.1064 1.5342 1.1059 1.1088 1.5339 1.1085 1.1064 1.5336 1.1058 1.109 1.1068 1.1058 1.1069 1.106 1.1067 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 2 2 7 1 1 1 3 3 9 2 2 2 3 3 11 4 4 4 13 13 22 4 4 4 14 14 24 5 5 5 15 15 26 5 5 5 16 16 28 6 6 6 17 17 30 6 6 6 18 18 32 7 7 7 19 19 34 8 8 8 19 19 36 9 9 9 20 20 38 10 10 10 20 20 40 11 11 11 21 21 42 12 12 12 21 21 44 13 13 13 14 14 46 15 15 15 16 16 48 17 17 17 18 18 50 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 6 6 2 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 21 44 45 44 45 45 14 46 47 46 47 47 16 48 49 48 49 49 18 50 51 50 51 51 109.0674 109.7476 109.5807 112.1587 113.2075 104.6382 108.3948 104.3504 113.782 112.5888 105.7121 111.6809 109.2914 104.4199 113.2932 110.933 105.547 111.1677 103.3604 111.8177 113.6137 112.004 111.4455 109.632 109.6823 108.9837 104.823 112.1997 109.4898 111.3485 108.6547 109.8622 105.003 112.0093 111.5377 109.2948 109.6239 108.8986 105.2233 111.5553 110.0169 110.9992 108.7436 109.9727 105.3467 111.8176 111.3513 109.7065 109.593 108.6187 105.5283 111.7264 109.5972 111.5584 108.9626 108.8884 105.9134 111.3706 109.9772 109.4758 109.6337 110.0845 106.1649 111.3176 109.3972 110.164 110.1059 109.8155 105.8976 111.4809 110.1833 109.3841 109.8181 110.0192 105.798 111.2068 109.5202 109.9922 110.1213 109.8013 106.0696 111.3374 110.221 109.331 109.8862 110.1205 105.7958 111.5438 109.4196 109.7549 110.1418 109.8544 105.9724 110.7707 109.9415 109.9945 109.9546 109.967 106.1079 110.9956 109.9018 109.8981 109.9152 109.9254 106.0873 110.8529 109.9422 109.9251 109.9595 109.946 106.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D174 D175 D176 D177 D178 D179 D180 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 7 8 3 9 10 1 7 8 3 11 12 1 9 10 2 11 12 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 19 36 37 19 36 37 19 36 37 20 38 39 20 38 39 20 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 21 44 45 21 44 45 21 44 45 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 16 48 49 16 48 49 16 48 49 15 48 49 15 48 49 15 48 49 18 50 51 18 50 51 18 50 51 17 50 51 17 50 51 17 50 51 -65.8376 57.2102 -178.3551 35.311 154.5694 -81.7957 27.0902 -98.6303 139.7863 37.1286 148.4268 -87.9593 26.9242 -90.2293 148.2646 -66.7804 -179.474 57.9407 68.8988 -54.4013 -169.9927 -165.9972 70.7027 -44.8887 -50.4036 -173.7038 70.7049 -73.946 165.3302 49.6615 168.0714 47.3476 -68.3211 50.122 -70.6019 173.7294 71.1166 -52.1796 -168.1091 -167.4685 69.2352 -46.6943 -51.4954 -174.7916 69.2789 -66.9481 172.2802 56.0775 171.1121 50.3405 -65.8623 52.2901 -68.4815 175.3157 70.7386 -52.2398 -168.6851 -172.6948 64.3267 -52.1186 -51.3135 -174.2919 69.2628 -67.5731 171.5511 54.5763 167.8365 46.9607 -70.0141 51.3066 -69.5692 173.4561 53.5658 -68.1807 175.539 177.8543 56.1078 -60.1725 -67.9164 170.3371 54.0568 -52.7385 -174.6503 69.3312 68.4666 -53.4452 -169.4637 -177.1738 60.9144 -55.1041 52.8044 -69.393 174.7055 177.1729 54.9755 -60.926 -68.1992 169.6034 53.7019 -54.4878 -176.4294 67.3713 67.0251 -54.9165 -171.1158 -178.0969 59.9616 -56.2378 53.2952 -68.9172 175.1934 177.2664 55.054 -60.8354 -67.9129 169.8747 53.9853 -53.5984 -175.7203 68.3908 67.646 -54.4759 -170.3648 -177.2679 60.6102 -55.2788 -56.8207 64.9072 -178.5998 65.125 -173.1471 -56.6541 -178.4408 -56.7129 59.7801 56.3952 -65.325 178.1904 177.895 56.1748 -60.3098 -65.8761 172.4037 55.9191 -55.5639 66.2367 -177.3749 66.8438 -171.3557 -54.9673 -177.097 -55.2964 61.092 56.4619 -65.3309 178.257 178.0536 56.2608 -60.1513 -65.5081 172.6991 56.287 -56.1542 65.6347 -177.9147 66.2514 -171.9596 -55.5091 -177.5935 -55.8045 60.646 56.3156 -65.4632 178.0638 178.0204 56.2416 -60.2314 -65.6161 172.605 56.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 94056 LenC2= 17737 LenP2D= 53129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.62D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00489 0.00496 0.00536 0.00543 0.00546 0.00637 0.00662 0.00705 0.00904 0.01530 0.01884 0.01893 0.01954 0.02039 0.02070 0.02144 0.02964 0.03583 0.03675 0.03748 0.03813 0.03895 0.03974 0.04116 0.04134 0.04237 0.04710 0.04775 0.04785 0.04793 0.04800 0.04811 0.04995 0.05014 0.05047 0.05266 0.05331 0.05439 0.05488 0.05500 0.05502 0.05769 0.05829 0.05861 0.06258 0.06304 0.06308 0.06898 0.07619 0.07720 0.07893 0.07997 0.08000 0.08004 0.08025 0.08060 0.08081 0.08111 0.08130 0.08150 0.08154 0.08196 0.08230 0.08268 0.08325 0.08379 0.08394 0.08471 0.08601 0.08822 0.09153 0.09705 0.11421 0.11956 0.11998 0.12023 0.12038 0.12162 0.12274 0.12658 0.13260 0.13703 0.14094 0.15930 0.16349 0.16710 0.17084 0.17234 0.18270 0.19599 0.20353 0.21361 0.21982 0.22334 0.23162 0.23691 0.23955 0.24632 0.27468 0.27509 0.27579 0.27772 0.27843 0.28038 0.28160 0.28229 0.28480 0.28776 0.28787 0.29189 0.29467 0.29643 0.30076 0.30487 0.30600 0.31304 0.32244 0.32288 0.32300 0.32330 0.32345 0.32385 0.32460 0.32534 0.32603 0.32618 0.32713 0.32735 0.32758 0.32780 0.32788 0.32838 0.32923 0.32937 0.32949 0.32984 0.32989 0.33004 0.33028 0.33035 0.33036 0.33041 0.33048 0.33121 0.33257 0.33586 RFO step: Lambda=-1.95103742D-07. 1 2 0.00062115 0.00000027 0.00000016 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 3.60759 3.62761 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1.92830 1.86274 1.94883 1.90285 1.89867 1.92991 1.91015 1.87155 1.94077 1.91425 1.89953 1.91387 1.92991 1.86387 1.95224 1.89955 1.89997 1.92841 1.91189 1.86972 1.93315 1.90652 1.92602 1.91089 1.92058 1.86538 1.93400 1.90677 1.92477 1.90776 1.92325 1.86592 1.93362 1.90618 1.92323 1.90946 1.92375 1.86628 -1.23335 0.95643 3.08025 0.56250 2.67852 -1.50325 0.59718 -1.63919 2.56884 0.60210 2.56188 -1.61683 0.56495 -1.50757 2.69871 -1.23752 3.05812 0.95522 1.14562 -1.05311 -3.05280 -2.92732 1.15713 -0.84255 -0.92001 -3.11874 1.16476 -1.27162 2.91325 0.89921 2.95446 0.85615 -1.15789 0.89389 -1.20442 3.06473 1.18237 -0.98420 -3.00767 -2.97137 1.14524 -0.87823 -0.94295 -3.10952 1.15019 -1.12456 3.06273 1.03362 3.02677 0.93088 -1.09823 0.94104 -1.15486 3.09922 1.16310 -0.99195 -3.03069 -3.06743 1.06070 -0.97803 -0.93700 -3.09206 1.15239 -1.12849 3.05219 1.00405 2.95401 0.85151 -1.19663 0.92531 -1.17719 3.05785 0.97642 -1.13235 3.10506 -3.12914 1.04528 -1.00050 -1.08228 3.09214 1.04637 -0.92664 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-0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00022 -0.00020 0.00002 -0.00006 -0.00022 0.00024 0.00024 -0.00014 -0.00006 -0.00017 0.00000 0.00008 0.00000 0.00013 -0.00005 -0.00012 -0.00012 -0.00055 0.00043 0.00035 0.00004 -0.00026 0.00013 0.00022 -0.00015 0.00011 -0.00003 0.00003 0.00009 -0.00002 -0.00002 -0.00002 -0.00006 0.00004 0.00006 0.00015 -0.00006 -0.00010 -0.00011 0.00010 0.00000 0.00029 -0.00015 -0.00010 -0.00015 0.00007 0.00014 0.00008 -0.00018 -0.00006 -0.00005 -0.00005 -0.00004 0.00012 0.00008 -0.00018 0.00007 0.00008 -0.00011 -0.00016 0.00002 0.00009 0.00007 -0.00006 0.00000 0.00000 0.00012 -0.00005 -0.00001 -0.00006 0.00009 -0.00009 0.00010 -0.00006 0.00002 -0.00007 0.00008 -0.00009 -0.00007 0.00007 0.00008 0.00001 -0.00004 -0.00003 0.00004 0.00000 0.00003 0.00000 -0.00009 0.00003 0.00000 0.00005 0.00001 -0.00009 0.00005 -0.00005 0.00000 0.00010 -0.00001 0.00006 0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00007 -0.00004 0.00001 -0.00003 -0.00001 -0.00049 -0.00040 -0.00043 -0.00044 -0.00054 -0.00055 0.00096 0.00110 0.00114 -0.00060 -0.00021 -0.00054 0.00078 0.00089 0.00086 -0.00029 -0.00034 -0.00086 -0.00025 0.00003 -0.00012 -0.00031 -0.00003 -0.00017 -0.00037 -0.00009 -0.00024 0.00042 0.00036 0.00040 0.00044 0.00038 0.00042 0.00027 0.00021 0.00025 0.00010 0.00009 0.00010 -0.00011 -0.00011 -0.00010 0.00003 0.00002 0.00003 -0.00014 -0.00001 0.00001 -0.00006 0.00007 0.00009 -0.00012 0.00001 0.00003 -0.00059 -0.00051 -0.00057 -0.00058 -0.00050 -0.00055 0.00012 0.00020 0.00015 0.00046 0.00041 0.00028 0.00080 0.00074 0.00061 0.00000 -0.00006 -0.00019 0.00043 0.00042 0.00049 0.00029 0.00028 0.00035 0.00024 0.00023 0.00030 0.00005 -0.00005 -0.00005 0.00018 0.00007 0.00007 0.00007 -0.00003 -0.00003 0.00010 -0.00005 -0.00007 0.00017 0.00002 0.00000 -0.00006 -0.00021 -0.00023 0.00013 0.00020 0.00012 0.00009 0.00016 0.00008 -0.00024 -0.00016 -0.00025 -0.00020 -0.00023 -0.00022 -0.00010 -0.00012 -0.00011 -0.00031 -0.00033 -0.00033 -0.00012 -0.00006 -0.00004 -0.00014 -0.00008 -0.00006 -0.00011 -0.00005 -0.00003 -0.00019 -0.00021 -0.00022 -0.00026 -0.00028 -0.00029 -0.00010 -0.00013 -0.00014 -0.00015 -0.00016 -0.00021 -0.00012 -0.00012 -0.00017 -0.00008 -0.00009 -0.00014 -0.00011 -0.00005 -0.00006 0.00004 0.00010 0.00008 0.00009 0.00015 0.00013 -0.00001 -0.00008 -0.00004 -0.00001 -0.00007 -0.00003 0.00009 0.00002 0.00007 0.00010 0.00016 0.00017 0.00008 0.00013 0.00014 0.00013 0.00019 0.00020 0.00008 -0.00001 0.00001 -0.00003 -0.00012 -0.00010 0.00001 -0.00008 -0.00006 3.60754 3.62779 3.65155 3.64359 3.62587 3.61097 2.91996 2.93541 2.93033 2.92982 2.93501 2.92070 2.92493 2.08546 2.09672 2.92926 2.09754 2.08903 2.93039 2.08386 2.09535 2.92539 2.10036 2.08420 2.92749 2.08792 2.09748 2.92755 2.09762 2.08604 2.92254 2.09369 2.09267 2.92233 2.09235 2.09186 2.92147 2.09387 2.09222 2.92195 2.09196 2.09398 2.92202 2.09361 2.09191 2.92220 2.09250 2.09299 2.09794 2.09229 2.09787 2.09188 2.09811 2.09217 1.87140 1.85933 1.87632 1.95216 1.99861 1.83015 1.91308 1.82643 1.93427 1.95431 1.85897 1.95753 1.93338 1.84097 1.92002 1.94568 1.85378 1.93036 1.81002 1.97900 1.93771 1.96740 1.91907 1.85790 1.95770 1.90248 1.85289 1.97302 1.86706 1.91356 1.90582 1.93671 1.86311 1.96649 1.92219 1.86420 1.93208 1.90627 1.86872 1.96014 1.87622 1.92527 1.90507 1.92750 1.86642 1.95747 1.91332 1.87635 1.93314 1.90115 1.87987 1.95623 1.87804 1.91022 1.91149 1.91784 1.88845 1.93805 1.91529 1.90330 1.90590 1.92821 1.87190 1.95073 1.89803 1.90968 1.92823 1.90706 1.86821 1.94180 1.91522 1.90050 1.91362 1.92824 1.86276 1.94876 1.90293 1.89858 1.92984 1.91023 1.87163 1.94078 1.91420 1.89951 1.91391 1.92991 1.86389 1.95225 1.89946 1.90000 1.92841 1.91194 1.86973 1.93307 1.90657 1.92597 1.91089 1.92068 1.86537 1.93406 1.90679 1.92474 1.90776 1.92319 1.86591 1.93362 1.90625 1.92319 1.90947 1.92372 1.86627 -1.23384 0.95603 3.07982 0.56205 2.67798 -1.50380 0.59813 -1.63809 2.56998 0.60150 2.56167 -1.61736 0.56573 -1.50668 2.69958 -1.23781 3.05778 0.95437 1.14537 -1.05309 -3.05291 -2.92763 1.15711 -0.84272 -0.92038 -3.11884 1.16452 -1.27121 2.91361 0.89961 2.95490 0.85653 -1.15747 0.89417 -1.20420 3.06498 1.18247 -0.98411 -3.00756 -2.97148 1.14513 -0.87833 -0.94292 -3.10950 1.15023 -1.12469 3.06272 1.03363 3.02671 0.93094 -1.09814 0.94092 -1.15485 3.09925 1.16251 -0.99246 -3.03125 -3.06801 1.06020 -0.97859 -0.93688 -3.09185 1.15254 -1.12803 3.05260 1.00433 2.95481 0.85226 -1.19602 0.92531 -1.17724 3.05767 0.97684 -1.13193 3.10556 -3.12885 1.04556 -1.00014 -1.08204 3.09237 1.04667 -0.92659 -3.06000 1.18812 1.14949 -0.98392 -3.01899 -3.08471 1.06506 -0.97001 0.96483 -1.15602 3.09412 3.12595 1.00509 -1.02795 -1.10386 3.05847 1.02543 -0.96768 -3.10519 1.14226 1.11126 -1.02625 -3.06198 -3.12476 1.02091 -1.01482 0.96585 -1.15401 3.09591 3.10967 0.98980 -1.04346 -1.10902 3.05430 1.02104 -0.95140 -3.08701 1.16385 1.13161 -1.00399 -3.03632 -3.07941 1.06816 -0.96416 -0.98197 1.12412 -3.11319 1.13234 -3.04477 -0.99889 -3.09610 -0.99002 1.05586 0.95979 -1.14372 3.09411 3.07580 0.97228 -1.07307 -1.15643 3.02324 0.97788 -0.95787 1.14511 -3.09212 1.16392 -3.01629 -0.97033 -3.07099 -0.96801 1.07795 0.96339 -1.13901 3.09854 3.08542 0.98302 -1.06261 -1.13975 3.04103 0.99540 -0.97083 1.13363 -3.10439 1.14921 -3.02951 -0.98435 -3.08315 -0.97868 1.06648 0.96640 -1.13615 3.09964 3.08538 0.98283 -1.06456 -1.14193 3.03870 0.99131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.002431 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.423345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 4 5 4 6 5 6 7 8 9 10 11 12 13 22 23 14 24 25 15 26 27 16 28 29 17 30 31 18 32 33 19 34 35 19 36 37 20 38 39 20 40 41 21 42 43 21 44 45 46 47 48 49 50 51 1.9091 1.9197 1.9326 1.9278 1.9189 1.9112 1.5453 1.5533 1.5507 1.5503 1.5532 1.5457 1.5479 1.1036 1.1095 1.5502 1.11 1.1055 1.5507 1.1027 1.1088 1.5481 1.1114 1.1029 1.5492 1.1049 1.1099 1.5492 1.11 1.1039 1.5465 1.1079 1.1074 1.5464 1.1072 1.1069 1.546 1.108 1.1072 1.5462 1.107 1.1081 1.5463 1.1079 1.107 1.5464 1.1073 1.1076 1.1102 1.1072 1.1101 1.107 1.1103 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 1 1 1 2 2 7 1 1 1 3 3 9 2 2 2 3 3 11 4 4 4 13 13 22 4 4 4 14 14 24 5 5 5 15 15 26 5 5 5 16 16 28 6 6 6 17 17 30 6 6 6 18 18 32 7 7 7 19 19 34 8 8 8 19 19 36 9 9 9 20 20 38 10 10 10 20 20 40 11 11 11 21 21 42 12 12 12 21 21 44 13 13 13 14 14 46 15 15 15 16 16 48 17 17 17 18 18 50 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 6 6 2 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 21 44 45 44 45 45 14 46 47 46 47 47 16 48 49 48 49 49 18 50 51 50 51 51 107.2356 106.5435 107.5041 111.8541 114.5241 104.8457 109.598 104.6547 110.8288 111.9837 106.5109 112.1538 110.7742 105.4724 110.0116 111.4864 106.2207 110.6328 103.6819 113.3685 111.0199 112.7384 109.9467 106.4373 112.1761 108.9974 106.1648 113.044 106.9695 109.64 109.1963 110.9665 106.7523 112.6691 110.13 106.8018 110.7034 109.2272 107.076 112.3022 107.4994 110.2935 109.1611 110.4435 106.9465 112.1507 109.6169 107.5024 110.7709 108.9314 107.7118 112.0864 107.6057 109.4406 109.5157 109.8946 108.1962 111.0378 109.7448 109.0602 109.1988 110.4727 107.248 111.7721 108.749 109.4166 110.4727 109.2695 107.0408 111.26 109.7289 108.8957 109.6363 110.4833 106.7274 111.6597 109.0254 108.7858 110.5755 109.4437 107.2321 111.1981 109.6784 108.8352 109.6566 110.5757 106.7917 111.8552 108.8361 108.8601 110.4895 109.5432 107.127 110.7616 109.2353 110.3527 109.4857 110.0409 106.8782 110.8101 109.2501 110.2809 109.3064 110.1939 106.9095 110.7883 109.2161 110.1927 109.4039 110.2227 106.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D173 D174 D175 D176 D177 D178 D179 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 7 8 3 9 10 1 7 8 3 11 12 1 9 10 2 11 12 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 19 36 37 19 36 37 19 36 37 20 38 39 20 38 39 20 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 21 44 45 21 44 45 21 44 45 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 16 48 49 16 48 49 16 48 49 15 48 49 15 48 49 15 48 49 18 50 51 18 50 51 18 50 51 17 50 51 17 50 51 17 50 -70.6657 54.7992 176.4853 32.2287 153.4679 -86.1299 34.2158 -93.9189 147.1838 34.4975 146.7849 -92.6375 32.3692 -86.3773 154.6249 -70.9046 175.2171 54.7302 65.6392 -60.339 -174.9123 -167.723 66.2988 -48.2745 -52.7127 -178.6909 66.7358 -72.8586 166.917 51.5212 169.2782 49.0537 -66.342 51.2163 -69.0081 175.5961 67.7449 -56.3905 -172.3267 -170.247 65.6176 -50.3186 -54.0272 -178.1626 65.9012 -64.4323 175.4816 59.2222 173.4214 53.3353 -62.9241 53.9175 -66.1686 177.572 66.6407 -56.8346 -173.6456 -175.7508 60.7738 -56.0371 -53.6864 -177.1617 66.0273 -64.658 174.8777 57.5276 169.2525 48.7882 -68.5619 53.0165 -67.4478 175.2021 55.9445 -64.879 177.907 -179.2867 59.8899 -57.3241 -62.01 177.1665 59.9525 -53.0928 -175.3218 68.0768 65.8508 -56.3782 -172.9796 -176.7454 61.0256 -55.5758 55.2751 -66.2322 177.2844 179.0938 57.5865 -58.8969 -63.2433 175.2494 58.766 -55.4512 -177.9263 65.44 63.6658 -58.8093 -175.443 -179.0219 58.503 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.04563 0.08354 0.03843 0.01481 0.04309 -0.00475 0.01375 -0.02861 0.00332 0.00866 0.00240 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 0.7729 0.5018 0.3115 0.9727 -145.6909 -146.9031 -153.3828 -1.4333 -1.4095 0.4774 2.9680 1.7559 -4.7239 -1.4333 -1.4095 0.4774 3.5414 -2.5108 15.7517 21.6178 4.1141 -3.4670 7.8384 -4.0869 11.1654 -2.9746 -5306.4632 -3344.1466 -1158.4082 -68.8584 -18.6863 -78.9106 38.5261 -49.3608 45.2368 -1465.9934 -1069.7045 -749.6276 12.7377 -20.3533 -24.8365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3875999999998 AuxInfo=1/0/N:19,20,21,13,14,15,16,17,18,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/rA:51SSSCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193937 0.2185377 0.1585292 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= 278 279 279 280 281 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 94056 LenC2= 17609 LenP2D= 52450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.79D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1896.35571965155 -1896.47031949525 -0.114599843702 -1896.85361109497 -0.383291599721 -1896.85512241914 -0.001511324170 -1896.86253136562 -0.007408946485 -1896.86262571895 -0.000094353330 -1896.86264471419 -0.000018995234 -1896.86264641056 -0.000001696372 -1896.86238307750 0.000263333061 -1896.86238900873 -0.000005931224 -1896.86238887712 0.000000131606 -1896.86238909053 -0.000000213409 -1896.86238910062 -0.000000010088 -1896.86238910111 -0.000000000496 -1896.86238910115 -0.000000000039 -1896.86238910116 -0.000000000009 -1896.86238910 16 1.890716971031e+03 -9.402115097714e+03 3.147978948396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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. 3.04070029e-01 1.97420657e-01 1.22554597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015958263 0.001730547 0.037481624 -0.026003574 -0.035319243 0.000074365 -0.006332798 0.012978225 -0.037748896 -0.002921606 -0.000237883 -0.005854171 -0.005071142 0.002380333 -0.005641297 0.004070174 0.008906419 0.002076586 0.009872407 -0.005907533 -0.018125704 0.002472178 -0.014285989 0.011823310 -0.001404008 0.018297869 0.008519637 0.015503267 0.001700463 -0.012586171 -0.013775419 0.001787379 -0.013769844 -0.007183668 0.009776405 0.018161627 0.006822360 0.000920825 -0.005204983 0.005321563 -0.003227169 0.007084698 0.002024119 0.004681840 0.008187416 0.008144285 -0.000913351 -0.002597632 -0.006044997 -0.005079963 -0.003309257 -0.002172405 -0.001293671 0.008226622 0.006996300 -0.002664451 0.000713187 0.006435922 0.003653237 0.002747137 -0.006956463 -0.002017240 0.003118929 -0.004939806 -0.005345228 0.004731540 -0.000237567 0.000847758 0.004330206 0.000874328 0.003157952 -0.002959048 -0.000473529 0.002649758 -0.004440265 0.001597985 -0.002745065 -0.003448071 0.002349265 -0.003621473 -0.001541713 -0.001698575 0.000899352 0.002491957 -0.001465571 0.006850896 0.004436171 0.002989832 0.001363066 0.004473228 0.001443673 0.000196965 0.003868552 -0.001129240 -0.001164342 -0.002932766 -0.000546241 -0.002118179 -0.005579578 -0.000679413 -0.000371998 0.001419874 -0.000196382 -0.000362410 -0.001569883 -0.001010073 -0.000909321 0.000578578 -0.000460802 0.000322618 -0.001462758 0.000321742 -0.000867076 -0.000923283 -0.000883160 0.000756385 0.000223904 0.000238409 0.000072397 -0.001488866 -0.001862772 0.000317139 0.000446172 0.001043646 0.000602123 0.000951503 0.000109903 0.000551537 -0.001228016 0.000227767 0.001521529 0.000786434 0.000441051 0.000144597 -0.002065819 -0.002055715 -0.001065434 -0.000943505 0.001263662 -0.000126200 0.000363592 -0.001717584 0.000752755 -0.001746554 0.000936729 0.000206149 0.000624285 0.000732809 0.002376046 -0.001141645 -0.000969128 -0.000759345 0.000368590 0.037748896 0.007661134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1896.88662261551 -1896.88663852704 -0.000015911535 -1896.88663845960 0.000000067448 -1896.88663864490 -0.000000185300 -1896.88663866222 -0.000000017321 -1896.88663866400 -0.000000001784 -1896.88663866394 0.000000000060 -1896.88663866401 -0.000000000069 -1896.88663866 8 1.889563060289e+03 -9.290925681810e+03 3.093189737919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072853 -88.071524 -88.061574 -9.965292 -9.962873 -9.961761 -9.899233 -9.898843 -9.897743 -9.897203 -9.891594 -9.890883 -9.890601 -9.890401 -9.890006 -9.889248 -9.889079 -9.887777 -9.887205 -9.886035 -9.884026 -7.673799 -7.672470 -7.662437 -5.697171 -5.695876 -5.692390 -5.691236 -5.685821 -5.683006 -5.681534 -5.681440 -5.671367 -0.782952 -0.760573 -0.759014 -0.709626 -0.688079 -0.683229 -0.672874 -0.667746 -0.666923 -0.621853 -0.612997 -0.606009 -0.552375 -0.548034 -0.546062 -0.534755 -0.527892 -0.509995 -0.490087 -0.470086 -0.453584 -0.427220 -0.421127 -0.409310 -0.404189 -0.398628 -0.391892 -0.387261 -0.384913 -0.382950 -0.377620 -0.364220 -0.358390 -0.350053 -0.345627 -0.344720 -0.336906 -0.332012 -0.330305 -0.327658 -0.320818 -0.311188 -0.301884 -0.301030 -0.297346 -0.294741 -0.288976 -0.285226 -0.272946 -0.270516 -0.269293 -0.263313 -0.261636 -0.259885 -0.253994 -0.246412 -0.243936 -0.192072 -0.189299 -0.172785 -0.021614 -0.016305 0.005565 0.018108 0.026014 0.047534 0.080196 0.098914 0.102846 0.105254 0.106530 0.110876 0.114075 0.115121 0.119040 0.120674 0.126718 0.132291 0.133564 0.135527 0.136570 0.143810 0.146415 0.150480 0.163158 0.165395 0.168418 0.175123 0.176391 0.177506 0.180086 0.181919 0.186673 0.187852 0.190989 0.192770 0.199275 0.201019 0.203112 0.205209 0.206890 0.207720 0.214747 0.216710 0.219299 0.221918 0.226451 0.229476 0.233942 0.238967 0.243656 0.247259 0.250838 0.261570 0.280425 0.285577 0.291105 0.295869 0.301068 0.302200 0.307656 0.309581 0.318685 0.322283 0.325520 0.330499 0.333402 0.341943 0.346656 0.352890 0.359735 0.365698 0.376267 0.380357 0.399541 0.403884 0.407060 0.411653 0.420038 0.424880 0.428814 0.438850 0.447206 0.450603 0.456488 0.460953 0.470095 0.475343 0.480304 0.490322 0.495311 0.497875 0.501607 0.508796 0.516284 0.521498 0.531111 0.535610 0.555222 0.565706 0.593398 0.605432 0.624211 0.626651 0.649525 0.664855 0.684452 0.689592 0.708776 0.718472 0.737035 0.745632 0.764233 0.778151 0.790379 0.826468 0.860271 0.868618 0.874097 0.887845 0.903975 0.923359 0.931413 0.954673 0.963072 0.965870 0.975197 0.984868 0.991812 0.999728 1.003877 1.013207 1.035329 1.057409 1.064090 1.073058 1.077695 1.097594 1.100596 1.105174 1.110992 1.119424 1.121063 1.135613 1.138310 1.159719 1.171020 1.173345 1.177785 1.183124 1.186857 1.193955 1.216173 1.227521 1.238283 1.267814 1.275686 1.289661 1.299438 1.319809 1.334250 1.380067 1.385520 1.411296 1.428845 1.457900 1.465215 1.473296 5.187517 5.205590 5.215344 5.225389 5.246491 5.281801 5.372649 5.388211 5.407022 7.480566 7.532122 7.553951 22.462672 22.471768 22.478441 22.588354 22.592878 22.594034 22.609830 22.615567 22.617711 22.659447 22.665730 22.666007 22.675471 22.680769 22.684488 22.694698 22.699391 22.709556 191.731031 191.778351 191.804054 121.096046 121.095996 121.096063 15.961082 15.961106 15.960993 15.956793 15.957288 15.956846 15.957223 15.958055 15.958114 15.956883 15.958298 15.956948 15.958169 15.958095 15.958543 15.957776 15.958528 15.957865 18.392871 18.392882 18.392985 17.452255 17.452225 17.460484 17.460368 17.452392 17.472304 17.472694 17.460109 17.472954 1.454853 1.349324 1.352780 1.515601 1.590073 1.592704 1.389200 1.412707 1.411144 2.021708 2.056807 1.770687 1.354347 1.378100 1.389209 1.428297 1.513987 1.440545 1.175169 1.321354 1.224951 1.028589 0.984968 1.169388 1.206785 0.984518 1.057914 1.066488 1.064046 1.041834 1.286745 1.202653 1.169440 1.246767 1.243926 1.270691 1.149561 1.208046 1.276394 1.278526 1.355371 1.388833 1.131885 1.254852 1.148454 1.268458 1.210007 1.250358 1.204457 1.306469 1.321224 1.373005 1.381640 1.413164 1.473048 1.745144 1.772764 1.884528 1.949112 1.996694 2.166312 2.072330 2.025946 1.993094 2.393073 1.753409 1.112513 1.100956 1.066615 1.120339 1.127660 1.117850 1.155257 1.210098 1.136048 1.131136 1.149623 1.147062 1.192401 1.249232 1.175997 1.127934 1.090330 1.270534 1.367860 1.164202 1.375025 1.361531 1.370287 1.337490 1.359048 1.324013 1.274198 1.275387 1.310710 1.334208 1.166993 1.426219 1.323486 1.364040 1.269143 1.286012 1.259771 1.263824 1.198274 1.272371 1.382536 1.284096 1.329760 1.406298 1.384363 1.355624 1.356137 1.531589 1.384570 1.434503 1.436339 1.455181 1.246012 1.328700 1.497508 1.357744 1.348073 1.485442 1.513007 1.630422 1.399628 1.640330 1.499331 1.625185 1.491486 1.739877 1.669384 1.806317 1.923213 1.848845 2.230020 2.345462 2.215861 2.226179 2.412358 2.570118 2.246970 2.580648 2.178336 2.415674 2.267807 2.386124 2.279142 2.278965 2.319200 2.121004 2.425558 2.371064 2.385154 2.185574 2.361644 2.217719 2.063680 2.068444 2.445760 2.242583 2.294352 2.398830 2.263851 2.028158 2.390668 2.118850 1.865348 1.939384 1.898082 2.374405 2.109410 2.240818 2.530577 2.513959 2.935820 2.937541 2.923317 2.825997 2.884791 2.968148 2.956073 2.987364 3.093531 3.038897 3.031207 3.049655 3.023225 3.095542 3.099655 3.121576 3.098399 3.065803 3.085934 3.088170 3.113110 2.894891 2.891648 2.706348 2.851350 2.624413 2.649856 2.751185 2.818905 2.930208 2.803887 2.834962 2.805936 2.812703 2.822343 2.800910 2.807457 2.789294 2.734279 2.789151 2.792828 2.871833 2.967188 2.856484 2.737685 2.835926 2.829949 3.023685 2.974531 2.894177 2.932565 2.917881 13.881970 13.903041 13.889559 13.835815 13.843065 13.836845 13.870068 13.867155 13.871811 29.768753 29.749347 29.760620 57.420445 57.420277 57.419177 57.412327 57.409380 57.411589 57.412069 57.411651 57.412102 57.374505 57.367919 57.374377 57.375229 57.384892 57.380905 57.380659 57.388753 57.390163 495.260443 495.317349 495.339403 1.889563060289D+03 PT7445.300S 2018-04-23T17:18:52.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 0.74103 1.22736 0.97779 1.00738 1.06063 0.87775 1.80974 1.78916 1.79806 0.20915 0.21240 0.21145 0.84449 0.58130 0.69051 0.83312 0.27967 0.56274 0.74103 1.22736 0.97774 1.00750 1.06165 0.84186 1.79151 1.79384 1.81171 0.21231 0.21228 0.20858 0.60842 0.63447 0.87392 0.35528 0.42399 0.87388 0.74104 1.22734 0.97801 1.00725 1.06393 0.84984 1.79251 1.80546 1.79876 0.21188 0.21004 0.21135 0.62441 0.78795 0.69975 0.33594 0.71535 0.56080 1.17446 0.81382 0.70067 0.84212 0.81285 0.83576 0.90592 0.20520 0.16763 0.14596 1.17444 0.81384 0.69818 0.83786 0.84750 0.85327 0.86111 0.20091 0.19681 0.11314 1.17445 0.81382 0.70050 0.84443 0.84944 0.80582 0.90197 0.17021 0.21908 0.17462 1.17429 0.81410 0.72143 0.60302 0.86889 0.92455 0.86914 0.04973 0.19794 0.10893 1.17429 0.81414 0.72149 0.62368 0.89033 0.88115 0.88896 0.10589 0.14026 0.15305 1.17429 0.81409 0.72193 0.61738 0.89865 0.86215 0.90081 0.12049 0.09331 0.15958 1.17428 0.81408 0.72045 0.61986 0.85388 0.92955 0.87882 0.03183 0.18249 0.14417 1.17428 0.81415 0.72053 0.62589 0.85520 0.92182 0.88596 0.02895 0.20036 0.15314 1.17429 0.81412 0.72215 0.59285 0.90201 0.89434 0.86814 0.09391 0.15615 0.06587 1.17427 0.81420 0.72110 0.62761 0.87036 0.89447 0.90110 0.11323 0.12521 0.14106 1.17427 0.81424 0.72143 0.62140 0.85998 0.91900 0.88697 0.08285 0.19808 0.12313 1.17427 0.81422 0.72106 0.62657 0.85910 0.91778 0.88965 0.05788 0.19951 0.15161 1.17427 0.81422 0.72123 0.62624 0.87717 0.88570 0.90258 0.13566 0.11016 0.14578 1.17427 0.81424 0.72141 0.62763 0.87825 0.90295 0.88417 0.12712 0.18085 0.09607 1.17427 0.81421 0.72084 0.63079 0.85830 0.91674 0.89008 0.06192 0.19091 0.14409 1.17428 0.81426 0.72299 0.61780 0.91208 0.88675 0.86526 0.17607 0.14640 0.07084 1.17428 0.81426 0.72311 0.61686 0.89580 0.88142 0.88713 0.13836 0.13173 0.12247 1.17428 0.81427 0.72347 0.61500 0.88987 0.90571 0.86871 0.14229 0.17900 0.07699 0.51094 0.25098 0.50856 0.26010 0.50848 0.26426 0.50896 0.24323 0.51279 0.23733 0.50879 0.26240 0.50970 0.26695 0.51335 0.25267 0.50857 0.23988 0.50895 0.27037 0.51025 0.28062 0.50802 0.24751 0.51324 0.27481 0.51549 0.28369 0.51538 0.28241 0.51254 0.26628 0.51311 0.26604 0.51519 0.28125 0.51543 0.28368 0.51135 0.27481 0.51278 0.26294 0.51527 0.28219 0.51551 0.28770 0.51061 0.27016 0.51446 0.29483 0.51588 0.28060 0.51448 0.29443 0.51575 0.27947 0.51471 0.29529 0.51607 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 0.74106 1.22731 0.97853 1.00733 1.06643 0.88683 1.80923 1.78860 1.79656 0.20952 0.21273 0.21198 0.83366 0.56981 0.66586 0.86827 0.33446 0.59365 0.74107 1.22730 0.97853 1.00743 1.06757 0.86471 1.79038 1.79285 1.81112 0.21278 0.21270 0.20908 0.58849 0.61669 0.86058 0.39912 0.48041 0.90889 0.74107 1.22729 0.97871 1.00709 1.07007 0.87026 1.79204 1.80608 1.79617 0.21215 0.21013 0.21204 0.61474 0.79275 0.66113 0.38803 0.78047 0.56751 1.17467 0.81382 0.70453 0.84971 0.76854 0.79909 0.88874 0.21296 0.16070 0.12737 1.17465 0.81384 0.70238 0.84367 0.82069 0.82336 0.81838 0.18141 0.17789 0.13971 1.17467 0.81382 0.70408 0.85003 0.81870 0.76558 0.87457 0.13738 0.24199 0.14326 1.17431 0.81413 0.72330 0.61400 0.86352 0.92591 0.86376 0.04386 0.18583 0.10947 1.17432 0.81416 0.72224 0.63389 0.88302 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1.17430 0.81428 0.72327 0.62192 0.88574 0.90083 0.86616 0.14204 0.17208 0.08478 0.51123 0.24716 0.50930 0.27600 0.50994 0.27036 0.51116 0.24566 0.51564 0.23626 0.51012 0.27201 0.50995 0.27665 0.51589 0.24384 0.51124 0.24579 0.50991 0.27565 0.51036 0.28772 0.51063 0.24738 0.51294 0.27655 0.51432 0.28714 0.51447 0.28586 0.51262 0.26794 0.51281 0.26768 0.51431 0.28368 0.51442 0.28646 0.51094 0.27453 0.51270 0.26494 0.51449 0.28437 0.51435 0.28965 0.51069 0.26773 0.51324 0.29995 0.51499 0.28173 0.51320 0.29994 0.51495 0.27953 0.51332 0.30103 0.51512 0.27969 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 S S S C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.198178 0.230308 0.272258 -0.500147 -0.495967 -0.524076 -0.318101 -0.385588 -0.354920 -0.352718 -0.366979 -0.290582 -0.380639 -0.394590 -0.405295 -0.390756 -0.403359 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0.000034157 0.000015572 0.000000480 -0.000005483 -0.000007903 -0.000019628 -0.000000291 0.000008171 -0.000022614 0.000001999 0.000009136 -0.000019101 -0.000009438 0.000001628 0.000009573 -0.000014830 0.000006056 0.000014965 -0.000010729 -0.000003748 0.000009159 -0.000014243 0.000009429 0.000014566 -0.000002226 0.000000578 0.000016195 -0.000006977 0.000007512 0.000000405 -0.000003973 0.000002354 -0.000007990 0.000004461 0.000001589 0.000018174 -0.000006979 -0.000005453 0.000000625 0.000004193 0.000002514 -0.000012600 0.000006275 0.000007941 -0.000019931 -0.000000694 0.000010914 -0.000019133 -0.000006540 0.000005430 -0.000010853 -0.000001844 -0.000005071 0.000020667 -0.000012484 0.000000916 0.000005964 0.000008267 -0.000002230 0.000003814 -0.000001183 -0.000007207 0.000004854 -0.000001557 0.000005915 -0.000014975 0.000001926 0.000008673 -0.000021725 312.3875999999998 AuxInfo=1/0/N:19,20,21,13,14,15,16,17,18,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/rA:51SSSCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000293610 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H30S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.3875999999998 0 1 AuxInfo=1/0/N:19,20,21,13,14,15,16,17,18,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/rA:51SSSCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28790.inp" -scrdir="/scratch/" chk=000293610-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293610 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000431 0.000099 0.056150 0.018557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758851e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2411.2862179082 294 660 294 93 93 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 51 51 51 1.00e+00 60 F C18H30S3 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 0 312.3875999999998 AuxInfo=1/0/N:19,20,21,13,14,15,16,17,18,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/rA:51SSSCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193937 0.2185377 0.1585291 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= 19701 NPrTT= 94056 LenC2= 17609 LenP2D= 52450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.79D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 282 282 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1896.39137463190 -1896.49294903620 -0.101574404305 -1896.87385308157 -0.380904045362 -1896.87306548502 0.000787596541 -1896.88418321132 -0.011117726292 -1896.88633542945 -0.002152218134 -1896.88637000475 -0.000034575300 -1896.88637387642 -0.000003871670 -1896.88662742289 -0.000253546468 -1896.88663254644 -0.000005123549 -1896.88663187845 0.000000667989 -1896.88663276979 -0.000000891340 -1896.88663277773 -0.000000007939 -1896.88663277870 -0.000000000976 -1896.88663277879 -0.000000000083 -1896.88663277876 0.000000000027 -1896.88663278 16 1.889562975934e+03 -9.290925163361e+03 3.093189336740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.12D+02 3.64D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 5.66D+01 7.51D-01. 153 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.14D-01 2.47D-02. 153 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.97D-05 3.79D-04. 71 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.73D-09 2.38D-06. 3 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.36D-13 2.76D-08. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.87D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 688 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.321 -2.073 247.234 -1.412 -2.648 194.745 445.835 -16.344 441.253 -20.097 -21.704 375.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9319.600S 2018-04-23T17:57:54.000+02:00 -88.07287 -88.07152 -88.06160 -9.96530 -9.96288 -9.96176 -9.89923 -9.89884 -9.89775 -9.89720 -9.89159 -9.89088 -9.89060 -9.89040 -9.89000 -9.88925 -9.88908 -9.88778 -9.88720 -9.88603 -9.88402 -7.67382 -7.67246 -7.66246 -5.69719 -5.69587 -5.69241 -5.69123 -5.68584 -5.68302 -5.68153 -5.68146 -5.67139 -0.78295 -0.76057 -0.75901 -0.70962 -0.68808 -0.68323 -0.67288 -0.66775 -0.66693 -0.62186 -0.61300 -0.60601 -0.55238 -0.54804 -0.54606 -0.53475 -0.52789 -0.50999 -0.49009 -0.47009 -0.45358 -0.42721 -0.42112 -0.40931 -0.40419 -0.39863 -0.39189 -0.38726 -0.38491 -0.38295 -0.37762 -0.36422 -0.35839 -0.35005 -0.34563 -0.34472 -0.33691 -0.33201 -0.33030 -0.32766 -0.32082 -0.31119 -0.30188 -0.30103 -0.29735 -0.29474 -0.28898 -0.28523 -0.27295 -0.27052 -0.26929 -0.26331 -0.26164 -0.25989 -0.25400 -0.24641 -0.24394 -0.19208 -0.18930 -0.17279 -0.02163 -0.01631 0.00556 0.01811 0.02602 0.04753 0.08020 0.09892 0.10285 0.10525 0.10653 0.11087 0.11408 0.11512 0.11904 0.12067 0.12672 0.13229 0.13356 0.13552 0.13657 0.14381 0.14641 0.15048 0.16316 0.16540 0.16842 0.17512 0.17639 0.17750 0.18008 0.18192 0.18667 0.18785 0.19099 0.19277 0.19928 0.20102 0.20311 0.20521 0.20689 0.20772 0.21475 0.21671 0.21930 0.22192 0.22645 0.22948 0.23395 0.23896 0.24366 0.24726 0.25084 0.26157 0.28043 0.28558 0.29111 0.29587 0.30106 0.30220 0.30766 0.30958 0.31869 0.32228 0.32552 0.33050 0.33339 0.34193 0.34665 0.35288 0.35973 0.36569 0.37628 0.38036 0.39954 0.40388 0.40706 0.41165 0.42003 0.42488 0.42881 0.43885 0.44720 0.45060 0.45649 0.46095 0.47009 0.47534 0.48030 0.49031 0.49531 0.49787 0.50160 0.50880 0.51629 0.52149 0.53111 0.53561 0.55523 0.56571 0.59339 0.60544 0.62421 0.62664 0.64951 0.66485 0.68446 0.68959 0.70878 0.71846 0.73703 0.74562 0.76424 0.77815 0.79037 0.82643 0.86027 0.86863 0.87411 0.88783 0.90398 0.92337 0.93141 0.95468 0.96308 0.96587 0.97520 0.98487 0.99181 0.99973 1.00387 1.01321 1.03531 1.05742 1.06408 1.07305 1.07770 1.09759 1.10060 1.10518 1.11099 1.11942 1.12106 1.13560 1.13830 1.15972 1.17102 1.17335 1.17779 1.18313 1.18686 1.19395 1.21616 1.22752 1.23828 1.26782 1.27568 1.28966 1.29943 1.31981 1.33425 1.38007 1.38552 1.41129 1.42884 1.45790 1.46521 1.47330 5.18750 5.20557 5.21533 5.22542 5.24647 5.28180 5.37264 5.38819 5.40701 7.48055 7.53212 7.55394 22.46267 22.47177 22.47844 22.58835 22.59288 22.59404 22.60983 22.61557 22.61771 22.65944 22.66573 22.66600 22.67547 22.68077 22.68449 22.69470 22.69939 22.70956 191.73102 191.77834 191.80404 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 S S S C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.198377 0.230246 0.272537 -0.500407 -0.496438 -0.524197 -0.317979 -0.385435 -0.354617 -0.352727 -0.366809 -0.290673 -0.380593 -0.394714 -0.405453 -0.390619 -0.403512 -0.401628 -0.385676 -0.381960 -0.385447 0.241598 0.214673 0.219683 0.243177 0.248098 0.217816 0.213411 0.240255 0.242958 0.214399 0.201917 0.242021 0.210489 0.198522 0.199675 0.219468 0.219564 0.202012 0.199105 0.214506 0.222398 0.201178 0.195983 0.221531 0.186793 0.203262 0.186874 0.205533 0.185636 0.205189 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 S S S C C C C C C C C C C C C C C C C C C 0.198377 0.230246 0.272537 -0.500407 -0.496438 -0.524197 0.138293 0.077424 0.111297 0.100940 0.090548 0.153265 0.028418 0.024429 0.016123 0.022993 0.020064 0.015886 0.004379 0.010446 0.005378 0.00000 3.23784999e-01 -2.70559659e-01 -7.24574609e-02 2.81321400e+02 -2.07265475e+00 2.47234132e+02 -1.41162298e+00 -2.64825777e+00 1.94745200e+02 -16.9397 -11.7283 -0.0022 -0.0011 -0.0011 5.3472 40.4471 61.5836 73.2237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.1159 61.4534 73.0181 94.1636 104.8449 124.1519 137.7921 155.6223 172.6132 194.6593 208.8186 216.2783 226.7648 231.1762 238.5368 263.5664 288.5145 308.9690 312.6319 331.4259 346.9881 363.9299 381.8893 384.1166 391.8316 402.0954 433.8333 439.6391 445.4903 467.9671 479.6369 491.1891 498.9276 522.6338 527.3815 544.4356 685.8294 731.4685 734.2502 775.2813 776.9659 780.9203 807.6160 812.6089 816.8619 853.5632 860.7818 861.3551 875.6359 876.8359 884.5861 894.3214 896.4562 905.3120 923.9603 924.2472 928.0734 991.6491 994.7118 1001.5395 1042.7142 1046.8403 1050.0167 1065.5540 1071.1654 1072.2641 1095.7338 1097.2776 1098.9791 1122.2302 1129.3178 1130.6312 1131.7282 1135.2994 1137.0017 1193.5403 1201.4649 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