Gaussian 09 GINC-KIMIK2133 CBGUSER 000064278 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.30149999999975 0 1 AuxInfo=1/0/N:20,21,19,16,17,18,13,14,15,23,10,11,12,22,9,8,7,4,5,6,3,1,2/E:(4,5,6)(7,8,9)(11,12,13)(19,20)/CRV:14.3,17.2,19.1,20.1/rA:49SSOOO1O1N2NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s3;;;;s9s10;s9s11;s9s12;s10s11;s10s12;s11s12;s3;s19;s7s20;s7s8;s1s22;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11271.inp" -scrdir="/scratch/" chk=000064278.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000064278 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 32 32 16 16 16 16 14 14 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 31.9720718 31.9720718 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 2 23 4 5 6 9 19 49 21 22 22 47 48 13 14 15 13 16 17 24 14 16 18 25 15 17 18 26 27 28 29 30 31 32 33 34 35 36 37 38 20 39 40 21 41 42 43 44 23 45 46 2.096 1.8106 1.6301 1.4503 1.4502 1.4203 1.4216 0.986 1.4637 1.2909 1.3772 1.0138 1.0148 1.5383 1.5393 1.5393 1.5374 1.5392 1.5391 1.0957 1.5373 1.5391 1.5394 1.0956 1.5375 1.5391 1.5392 1.0958 1.094 1.0976 1.0977 1.0977 1.0974 1.0941 1.097 1.097 1.0969 1.0969 1.0969 1.097 1.5239 1.0917 1.0908 1.5223 1.0966 1.0968 1.097 1.0965 1.5184 1.0946 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 9 2 21 22 22 47 3 3 3 13 13 14 13 13 13 16 16 17 14 14 14 16 16 18 15 15 15 17 17 18 9 9 9 10 10 27 9 9 9 11 11 29 9 9 9 12 12 31 10 10 10 11 11 33 10 10 10 12 12 35 11 11 11 12 12 37 3 3 3 20 20 39 19 19 19 21 21 41 7 7 7 20 20 43 7 7 8 1 1 1 22 22 45 1 2 2 2 2 2 2 3 4 7 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 22 22 22 23 23 23 23 23 23 23 4 5 6 5 6 6 19 49 22 47 48 48 13 14 15 14 15 15 16 17 24 17 24 24 16 18 25 18 25 25 17 18 26 18 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 12 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 20 43 44 43 44 44 8 23 23 22 45 46 45 46 46 102.472 104.3343 107.3466 107.3362 107.9197 107.9197 120.8144 111.5677 115.3295 116.6222 121.9793 121.5203 116.4988 110.0107 109.0447 110.0188 109.1887 109.1971 109.3633 109.128 109.1269 109.8782 109.1595 109.7216 109.807 109.1238 109.1416 109.8114 109.1498 109.7982 109.7965 109.1252 109.1381 109.8719 109.1554 109.8008 109.7298 110.045 113.1202 110.3079 106.3927 110.7238 106.135 109.9812 110.1068 110.0778 110.4785 110.4464 105.674 109.9755 110.3217 113.048 110.7215 106.4268 106.237 110.1402 109.9468 109.9212 109.9431 109.9365 106.8991 110.1386 109.9087 109.9822 109.9127 109.9933 106.8502 110.1829 109.9234 109.9304 109.927 109.931 106.8904 108.768 112.1785 113.069 105.402 107.3759 109.6436 112.785 109.2158 109.1937 109.861 108.1259 107.5158 109.8174 110.1297 110.6027 108.1197 110.0141 108.1055 128.6847 115.7218 115.5925 108.7565 109.6787 109.8972 109.7912 110.1122 108.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 2 2 2 1 5 6 19 19 19 9 9 9 22 22 22 21 21 47 47 48 48 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 16 16 16 17 17 17 24 24 24 13 13 13 17 17 17 24 24 24 13 13 13 16 16 16 24 24 24 16 16 16 18 18 18 25 25 25 14 14 14 18 18 18 25 25 25 14 14 14 16 16 16 25 25 25 17 17 17 18 18 18 26 26 26 15 15 15 18 18 18 26 26 26 15 15 15 17 17 17 26 26 26 3 3 3 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 7 7 7 8 8 8 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 2 2 2 23 23 23 4 4 4 9 9 9 19 19 19 21 21 21 22 22 22 22 22 22 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 4 5 6 22 45 46 49 49 49 13 14 15 20 39 40 20 43 44 8 23 7 23 7 23 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 9 27 28 9 27 28 9 27 28 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 9 29 30 9 29 30 9 29 30 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 9 31 32 9 31 32 9 31 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 21 41 42 21 41 42 21 41 42 7 43 44 7 43 44 7 43 44 1 45 46 1 45 46 -179.9948 -65.6315 65.6464 -179.9977 -59.9178 59.398 -58.2467 -172.2039 55.6986 -60.3328 179.9467 60.0075 -179.315 -63.1192 61.5056 -177.8441 -58.8856 60.5465 -0.1956 -179.8084 0.1275 179.7408 -179.3953 0.2179 -179.3983 61.7573 -56.9411 -59.7654 -178.6098 62.6918 59.7662 -59.0782 -177.7766 -179.9751 58.0511 -58.0604 59.7969 -62.1769 -178.2884 -59.6319 178.3943 62.2828 179.3807 56.9637 -61.8265 -59.7887 177.7943 59.0041 59.6349 -62.7821 178.4277 59.6017 -177.5084 -62.6096 -59.6048 63.2852 178.1839 179.9464 -57.1637 57.735 -59.587 179.1086 61.6926 59.5993 -61.7051 -179.1211 179.9723 58.6679 -58.7481 59.5934 -179.1658 -61.7958 -59.5935 61.6473 179.0173 -179.9141 -58.6733 58.6967 -59.6855 62.0672 178.6192 59.5154 -178.7319 -62.1799 179.9194 -58.3279 58.2241 59.6542 -179.0391 -61.6162 -59.5416 61.7651 179.1879 -179.9425 -58.6359 58.787 -59.6698 61.627 179.0238 59.515 -179.1882 -61.7914 179.917 -58.7862 58.6106 59.6773 -178.1423 -63.1053 -59.5292 62.6512 177.6882 -179.8864 -57.706 57.331 -59.6567 179.1049 61.7258 59.5391 -61.6994 -179.0784 179.8634 58.6249 -58.7541 59.6742 -61.6204 -179.0198 -59.5136 179.1918 61.7925 -179.8814 58.824 -58.5754 -59.2124 178.3321 61.0211 -179.6869 57.8576 -59.4533 63.4688 -58.9868 -176.2977 -61.3611 178.4521 60.5998 60.7319 -59.4549 -177.3071 177.7942 57.6073 -60.2449 89.7373 -30.2729 -149.791 -89.9275 150.0623 30.5441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 96700 LenC2= 16306 LenP2D= 49152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.17D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00412 0.00500 0.00733 0.00867 0.00924 0.00955 0.00959 0.00975 0.01096 0.01114 0.01128 0.01535 0.01724 0.01859 0.02381 0.02747 0.02802 0.03277 0.03749 0.03910 0.04085 0.04110 0.04294 0.04538 0.04609 0.04643 0.04667 0.04678 0.04684 0.04695 0.04850 0.04855 0.05082 0.05129 0.05179 0.05346 0.05429 0.05492 0.05810 0.05932 0.06065 0.06222 0.06247 0.06306 0.06579 0.07163 0.07224 0.07295 0.07619 0.07656 0.07708 0.07748 0.07756 0.07770 0.07779 0.07835 0.07883 0.08032 0.08202 0.08710 0.08753 0.08794 0.09037 0.09580 0.09842 0.10563 0.11114 0.11241 0.12080 0.12301 0.13507 0.14012 0.14149 0.14850 0.14959 0.15077 0.15779 0.16310 0.16578 0.18537 0.20373 0.22270 0.22511 0.22922 0.23941 0.24800 0.25163 0.25225 0.25242 0.25398 0.25735 0.25811 0.25934 0.26213 0.26356 0.26392 0.28426 0.28660 0.28810 0.28971 0.29721 0.30352 0.30724 0.32776 0.33641 0.33868 0.33936 0.33955 0.33961 0.33996 0.34014 0.34015 0.34019 0.34028 0.34030 0.34042 0.34084 0.34139 0.34155 0.34169 0.34191 0.34345 0.34394 0.34487 0.34631 0.34784 0.35003 0.36213 0.36798 0.38123 0.42265 0.45163 0.45848 0.47323 0.50161 0.50406 0.57988 0.70857 0.86287 0.86946 RFO step: Lambda=-7.19435134D-08. 1 2 0.00065546 0.00000051 0.00000046 0.00000005 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 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 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 4.73271 3.57309 3.53587 3.05005 3.09185 2.81059 2.78878 1.89669 2.79688 2.49580 2.61429 1.92544 1.95174 2.93688 2.92041 2.93108 2.93849 2.93566 2.93471 2.09247 2.93497 2.93512 2.93540 2.09289 2.94094 2.93604 2.93532 2.09354 2.09290 2.09282 2.09192 2.09159 2.09382 2.09283 2.09418 2.09455 2.09408 2.09499 2.09483 2.09417 2.89599 2.09586 2.09259 2.91042 2.09078 2.09058 2.10343 2.10888 2.85514 2.08399 2.08669 1.65940 1.67042 2.06145 1.87272 1.91736 1.84097 2.05155 2.04330 1.88049 2.07628 2.09925 2.09835 2.07544 1.93599 1.82236 1.96422 1.90877 1.91826 1.91154 1.90920 1.90810 1.90413 1.91150 1.91586 1.91498 1.91014 1.90761 1.90619 1.90996 1.91497 1.91491 1.91057 1.90911 1.90362 1.91166 1.91419 1.91463 1.90871 1.93152 1.90096 1.92205 1.92669 1.87366 1.91517 1.90282 1.90223 1.93384 1.93437 1.87456 1.90592 1.90670 1.92867 1.92795 1.91407 1.88052 1.91112 1.91911 1.91977 1.92025 1.92191 1.87141 1.91309 1.92001 1.92089 1.91827 1.92124 1.87001 1.91094 1.92072 1.92017 1.92076 1.91870 1.87229 1.86861 1.90833 1.94351 1.93919 1.90256 1.90186 1.93541 1.90409 1.90723 1.90835 1.91835 1.88977 1.91074 1.93872 1.93862 1.92452 1.87457 1.87544 2.22328 2.04274 2.01706 1.94904 1.83929 1.87867 1.90998 1.97671 1.90463 1.28983 -2.96650 -0.59833 1.69211 -2.51887 -0.48789 -3.02387 1.11858 -1.10852 -1.26739 2.96160 0.88985 2.66333 -1.51741 0.58521 3.08724 -1.06642 1.01998 -0.04397 3.11421 -0.06167 3.06355 -3.04899 0.07623 -3.05264 1.11015 -0.94570 -1.05186 3.11093 1.05508 1.04718 -1.07321 -3.12906 3.12362 1.00278 -1.03843 1.05083 -1.07002 -3.11122 -1.05232 3.11002 1.06881 3.07067 0.96037 -1.10567 -1.04545 3.12744 1.06140 1.05192 -1.05838 -3.12442 1.04954 -3.10753 -1.04165 -1.04348 1.08262 -3.13468 -3.13769 -1.01159 1.05430 -1.04545 3.12592 1.06882 1.04549 -1.06632 -3.12342 -3.13419 1.03718 -1.01992 1.04967 -3.12234 -1.06574 -1.04194 1.06923 3.12583 3.13720 -1.03481 1.02179 -1.04609 1.05604 3.13535 1.04534 -3.13572 -1.05640 3.14041 -1.04064 1.03867 1.04104 -3.13103 -1.07194 -1.04894 1.06217 3.12126 3.13235 -1.03973 1.01936 -1.04277 1.07058 3.12997 1.04877 -3.12107 -1.06167 -3.13248 -1.01913 1.04026 1.04423 3.14152 -1.07151 -1.05045 1.04684 3.11699 3.13865 -1.04724 1.02291 -1.05114 3.11982 1.06406 1.04198 -1.07025 -3.12600 -3.13908 1.03188 -1.02388 1.04895 -1.06437 -3.12290 -1.04506 3.12480 1.06627 3.13626 1.02294 -1.03559 -1.18397 2.99641 0.93332 3.01655 0.91374 -1.14934 0.92041 -1.18239 3.03771 -1.11923 3.02594 0.98742 0.98104 -1.15697 3.08770 3.05321 0.91520 -1.12332 1.72006 -0.30958 -2.43878 -1.40693 2.84662 0.71742 0.00006 -0.00004 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00002 -0.00008 -0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00051 0.00050 0.00051 0.00051 0.00051 0.00051 0.00043 0.00043 0.00044 -0.00025 -0.00024 0.00000 -0.00009 -0.00009 0.00015 4.73379 3.57278 3.53569 3.05022 3.09172 2.81064 2.78871 1.89668 2.79695 2.49586 2.61428 1.92544 1.95174 2.93690 2.92040 2.93108 2.93850 2.93566 2.93471 2.09247 2.93499 2.93512 2.93540 2.09289 2.94095 2.93605 2.93532 2.09354 2.09289 2.09281 2.09192 2.09159 2.09383 2.09282 2.09419 2.09455 2.09408 2.09499 2.09483 2.09417 2.89601 2.09587 2.09261 2.91039 2.09078 2.09060 2.10346 2.10885 2.85515 2.08405 2.08670 1.65928 1.66977 2.06216 1.87266 1.91735 1.84062 2.05163 2.04331 1.88084 2.07627 2.09928 2.09829 2.07547 1.93593 1.82239 1.96424 1.90878 1.91826 1.91153 1.90919 1.90808 1.90412 1.91151 1.91587 1.91499 1.91015 1.90761 1.90617 1.90996 1.91497 1.91491 1.91058 1.90913 1.90360 1.91165 1.91419 1.91463 1.90872 1.93151 1.90096 1.92206 1.92669 1.87367 1.91516 1.90282 1.90225 1.93384 1.93437 1.87456 1.90590 1.90671 1.92868 1.92795 1.91405 1.88053 1.91112 1.91911 1.91977 1.92025 1.92191 1.87141 1.91309 1.92002 1.92089 1.91826 1.92123 1.87001 1.91093 1.92073 1.92018 1.92077 1.91870 1.87229 1.86869 1.90833 1.94351 1.93916 1.90255 1.90183 1.93548 1.90408 1.90727 1.90830 1.91831 1.88976 1.91076 1.93876 1.93858 1.92443 1.87464 1.87545 2.22329 2.04273 2.01706 1.94914 1.83933 1.87873 1.90981 1.97685 1.90447 1.28889 -2.96760 -0.59866 1.69191 -2.51920 -0.48837 -3.02120 1.12078 -1.10620 -1.26777 2.96122 0.88945 2.66352 -1.51721 0.58537 3.08706 -1.06668 1.01973 -0.04386 3.11449 -0.06123 3.06381 -3.04855 0.07650 -3.05265 1.11015 -0.94570 -1.05186 3.11094 1.05509 1.04719 -1.07321 -3.12906 3.12356 1.00272 -1.03850 1.05081 -1.07003 -3.11125 -1.05235 3.11000 1.06877 3.07074 0.96044 -1.10562 -1.04544 3.12746 1.06139 1.05194 -1.05835 -3.12442 1.04954 -3.10755 -1.04165 -1.04348 1.08261 -3.13468 -3.13769 -1.01160 1.05430 -1.04545 3.12592 1.06882 1.04547 -1.06634 -3.12344 -3.13419 1.03719 -1.01991 1.04968 -3.12233 -1.06573 -1.04192 1.06925 3.12585 3.13719 -1.03482 1.02179 -1.04608 1.05604 3.13536 1.04536 -3.13571 -1.05639 3.14042 -1.04064 1.03868 1.04105 -3.13102 -1.07194 -1.04895 1.06217 3.12125 3.13234 -1.03973 1.01935 -1.04276 1.07059 3.12999 1.04879 -3.12104 -1.06164 -3.13245 -1.01910 1.04029 1.04423 3.14152 -1.07151 -1.05046 1.04683 3.11698 3.13864 -1.04725 1.02290 -1.05117 3.11978 1.06403 1.04198 -1.07025 -3.12600 -3.13908 1.03187 -1.02388 1.04895 -1.06437 -3.12290 -1.04509 3.12478 1.06625 3.13625 1.02293 -1.03560 -1.18402 2.99638 0.93330 3.01647 0.91369 -1.14940 0.92040 -1.18238 3.03772 -1.11873 3.02644 0.98793 0.98155 -1.15647 3.08821 3.05365 0.91563 -1.12288 1.71981 -0.30982 -2.43878 -1.40702 2.84653 0.71757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000010 0.006355 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292083e-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 1 1 2 2 2 3 3 4 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 2 23 4 5 6 9 19 49 21 22 22 47 48 13 14 15 13 16 17 24 14 16 18 25 15 17 18 26 27 28 29 30 31 32 33 34 35 36 37 38 20 39 40 21 41 42 43 44 23 45 46 2.5044 1.8908 1.8711 1.614 1.6361 1.4873 1.4758 1.0037 1.48 1.3207 1.3834 1.0189 1.0328 1.5541 1.5454 1.5511 1.555 1.5535 1.553 1.1073 1.5531 1.5532 1.5533 1.1075 1.5563 1.5537 1.5533 1.1079 1.1075 1.1075 1.107 1.1068 1.108 1.1075 1.1082 1.1084 1.1081 1.1086 1.1085 1.1082 1.5325 1.1091 1.1074 1.5401 1.1064 1.1063 1.1131 1.116 1.5109 1.1028 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 9 2 21 22 22 47 3 3 3 13 13 14 13 13 13 16 16 17 14 14 14 16 16 18 15 15 15 17 17 18 9 9 9 10 10 27 9 9 9 11 11 29 9 9 9 12 12 31 10 10 10 11 11 33 10 10 10 12 12 35 11 11 11 12 12 37 3 3 3 20 20 39 19 19 19 21 21 41 7 7 7 20 20 43 7 7 8 1 1 1 22 22 45 1 2 2 2 2 2 2 3 4 7 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 22 22 22 23 23 23 23 23 23 23 4 5 6 5 6 6 19 49 22 47 48 48 13 14 15 14 15 15 16 17 24 17 24 24 16 18 25 18 25 25 17 18 26 18 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 12 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 20 43 44 43 44 44 8 23 23 22 45 46 45 46 46 95.0766 95.7081 118.1123 107.299 109.8564 105.4795 117.5451 117.0722 107.7439 118.9622 120.2781 120.2265 118.9138 110.924 104.4137 112.5415 109.3646 109.9079 109.523 109.3889 109.3258 109.0985 109.5208 109.7709 109.7204 109.443 109.298 109.2166 109.4328 109.7197 109.7161 109.4676 109.3842 109.0691 109.5298 109.6751 109.7002 109.361 110.6681 108.9169 110.1256 110.3913 107.3529 109.7309 109.0238 108.99 110.8008 110.8314 107.4041 109.2009 109.2459 110.5045 110.4636 109.6682 107.7461 109.4992 109.9567 109.9947 110.0225 110.1173 107.2242 109.6119 110.0083 110.0588 109.9088 110.0787 107.1435 109.489 110.0492 110.0175 110.0517 109.9335 107.2745 107.0635 109.3391 111.3551 111.1076 109.0087 108.9686 110.8908 109.0961 109.2763 109.3404 109.9131 108.2761 109.4773 111.0804 111.0746 110.2671 107.4052 107.455 127.3848 117.0402 115.5688 111.6719 105.3837 107.6401 109.4339 113.2569 109.1275 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 2 2 2 1 5 6 19 19 19 9 9 9 22 22 22 21 21 47 47 48 48 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 16 16 16 17 17 17 24 24 24 13 13 13 17 17 17 24 24 24 13 13 13 16 16 16 24 24 24 16 16 16 18 18 18 25 25 25 14 14 14 18 18 18 25 25 25 14 14 14 16 16 16 25 25 25 17 17 17 18 18 18 26 26 26 15 15 15 18 18 18 26 26 26 15 15 15 17 17 17 26 26 26 3 3 3 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 7 7 7 8 8 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 2 2 2 23 23 23 4 4 4 9 9 9 19 19 19 21 21 21 22 22 22 22 22 22 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 4 5 6 22 45 46 49 49 49 13 14 15 20 39 40 20 43 44 8 23 7 23 7 23 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 9 27 28 9 27 28 9 27 28 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 9 29 30 9 29 30 9 29 30 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 9 31 32 9 31 32 9 31 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 21 41 42 21 41 42 21 41 42 7 43 44 7 43 44 7 43 44 1 45 46 1 45 73.9018 -169.9679 -34.2818 96.9507 -144.3205 -27.9542 -173.2548 64.0901 -63.5137 -72.6161 169.6871 50.9846 152.5978 -86.941 33.5303 176.8857 -61.1015 58.4405 -2.5192 178.4309 -3.5336 175.5283 -174.6945 4.3674 -174.9033 63.6068 -54.1845 -60.2671 178.2431 60.4518 59.9993 -61.4906 -179.2819 178.9704 57.4549 -59.4977 60.2081 -61.3074 -178.26 -60.2935 178.191 61.2384 175.9365 55.0253 -63.3501 -59.8996 179.1892 60.8138 60.2707 -60.6404 -179.0159 60.1345 -178.0485 -59.682 -59.7873 62.0298 -179.6038 -179.7766 -57.9596 60.4069 -59.9001 179.1021 61.2391 59.9019 -61.0958 -178.9588 -179.5761 59.4261 -58.4369 60.1417 -178.8968 -61.0626 -59.699 61.2625 179.0967 179.7484 -59.2902 58.5441 -59.9367 60.5066 179.6426 59.8934 -179.6634 -60.5274 179.9322 -59.6245 59.5115 59.6474 -179.3947 -61.4176 -60.0999 60.858 178.8351 179.4702 -59.5719 58.4052 -59.7463 61.3397 179.3341 60.0901 -178.824 -60.8295 -179.4779 -58.3919 59.6026 59.8299 179.9957 -61.3932 -60.1863 59.9795 178.5906 179.8316 -60.0026 58.6085 -60.2261 178.7522 60.9662 59.7009 -61.3207 -179.1068 -179.856 59.1223 -58.6637 60.1005 -60.9839 -178.9289 -59.8776 179.038 61.093 179.6947 58.6103 -59.3348 -67.8366 171.6816 53.4753 172.8355 52.3537 -65.8526 52.7358 -67.746 174.0477 -64.1273 173.3736 56.5753 56.2095 -66.2897 176.912 174.9362 52.4371 -64.3612 98.5521 -17.7376 -139.7318 -80.6111 163.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.30149999999975 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0.000000 6.158970 7.443984 4.297403 9.033968 7.432567 7.786835 6.346882 6.684587 2.973949 1.553486 1.553197 2.974901 2.536763 2.535856 3.591335 0.000000 5.658642 7.578031 4.365360 8.790215 7.764295 8.246413 6.066777 7.098845 2.968629 1.552981 2.974770 1.553687 2.535362 3.579656 2.539221 2.537195 0.000000 7.730030 9.475579 4.309174 10.878620 9.648465 9.844120 7.271840 8.299432 2.970652 2.975255 1.553349 1.553305 3.587518 2.533708 2.537601 2.535882 2.537764 0.000000 5.647745 7.664629 1.475760 8.620467 8.693115 7.533705 2.984998 5.010701 2.527408 4.596408 5.039955 4.478242 3.171718 3.782501 2.998474 5.394177 4.867964 5.293917 0.000000 5.845957 7.583553 2.419428 8.452606 8.779587 7.162536 2.466298 4.395033 3.757305 5.730300 6.175325 5.951381 4.195249 4.783577 4.493049 6.454728 6.235157 6.651492 1.532490 0.000000 4.873009 6.283216 2.975384 7.230843 7.509162 5.707275 1.480046 2.884499 4.076393 5.537623 6.305965 6.403483 4.004613 5.012514 5.137310 6.264506 6.356810 7.040654 2.530568 1.540127 0.000000 2.822729 4.021582 4.645377 4.820102 5.411074 3.598883 1.320721 1.383423 5.162914 5.550841 7.128845 7.064281 4.323628 6.217970 6.149445 6.551152 6.474902 7.873185 4.188407 3.705078 2.414109 0.000000 1.890797 3.268853 5.724490 3.638165 4.757596 3.331682 2.416892 2.449656 6.006435 5.930572 7.890164 7.508318 4.956106 7.181832 6.767574 7.126784 6.695809 8.483439 5.130498 4.868592 3.793875 1.510874 0.000000 4.269763 5.721310 4.675897 7.147687 5.737957 6.394108 5.426182 5.729565 3.497156 1.107287 3.502269 3.503244 2.184211 3.971183 3.981106 2.191602 2.190508 3.979679 5.271172 6.272908 5.855547 5.401048 5.567169 0.000000 8.107489 9.390007 4.577139 11.020900 9.442608 9.506448 7.543021 8.026677 3.493283 3.502116 1.107512 3.501913 3.972471 2.184279 3.974375 2.190855 3.980584 2.190943 5.925454 6.958881 7.062563 7.966919 8.799378 4.351153 0.000000 7.462044 9.577168 4.696292 10.683074 9.892896 10.155592 7.147180 8.623678 3.493731 3.503249 3.502119 1.107855 3.977334 3.969615 2.185389 3.978989 2.190966 2.190955 5.095957 6.618379 7.213419 7.868550 8.206800 4.350912 4.350735 0.000000 3.651325 5.731173 2.802747 6.894805 6.411851 6.082546 3.284593 4.471048 2.203844 2.197653 3.988294 3.384931 1.107515 3.501262 2.806180 3.505117 2.793204 4.348137 2.915895 3.917000 3.722051 3.729859 4.156283 2.510801 5.029773 4.203935 0.000000 4.217704 5.645972 2.701646 7.150358 6.169632 5.677518 3.649950 4.023183 2.181236 2.201026 3.350947 3.978987 1.107470 2.756857 3.498566 2.779201 3.506238 4.324306 3.489820 4.147906 3.610860 3.845994 4.661484 2.530641 4.164775 5.024406 1.784580 0.000000 6.738429 8.010207 2.594342 9.595077 8.417783 7.814223 5.406378 5.879006 2.174637 3.361302 2.204257 3.976854 2.763260 1.106998 3.488456 2.791277 4.327314 3.507722 4.045060 4.732776 4.696055 5.891136 6.978012 4.178788 2.531745 5.021276 3.770010 2.527391 0.000000 7.795925 9.400267 2.611359 10.859602 9.874214 9.306076 6.173992 7.184133 2.174068 3.978986 2.204514 3.360033 3.489046 1.106822 2.763238 3.509333 4.327838 2.789109 3.953573 4.923528 5.417144 6.938868 7.976101 5.022855 2.531391 4.177796 4.345591 3.757812 1.784227 0.000000 7.423587 9.522218 2.741585 10.674150 10.139441 9.710210 5.906408 7.589383 2.183215 3.986303 3.359700 2.203496 3.502399 2.764054 1.108004 4.332716 3.510484 2.783922 3.221277 4.652849 5.543846 6.886505 7.612626 5.030405 4.173197 2.530391 3.811888 4.337326 3.764413 2.535099 0.000000 5.977354 8.254773 2.824990 9.233299 8.941991 8.617804 4.874143 6.699126 2.199022 3.377770 3.985619 2.192877 2.797300 3.499743 1.107478 4.342670 2.785228 3.502236 2.725127 4.247072 4.950332 5.790096 6.248083 4.194885 5.027775 2.508966 2.605335 3.802202 4.342690 3.772685 1.789472 0.000000 6.738652 7.914906 5.363169 9.495890 7.698949 8.400878 7.327318 7.582522 3.982550 2.194672 2.195264 3.367262 3.504901 3.504184 4.339928 1.108195 2.785549 2.782830 6.416062 7.528309 7.332980 7.458822 7.902446 2.526962 2.527973 4.189921 4.359041 3.793077 3.805249 4.365724 5.057828 5.064182 0.000000 6.037505 7.004892 4.448260 8.706950 6.952361 7.189911 6.211623 6.177359 3.372097 2.195306 2.196627 3.985988 2.786092 2.789088 4.343053 1.108389 3.505054 3.505139 5.619936 6.458794 6.051926 6.266905 6.940017 2.521282 2.522017 5.032490 3.791151 2.568636 2.586247 3.803811 5.056276 5.070257 1.784391 0.000000 6.276116 8.041555 5.419347 9.259088 8.022936 8.833671 7.081837 7.954864 3.979534 2.194851 3.371524 2.194193 3.504162 4.332740 3.506638 2.787574 1.108141 2.787234 5.973969 7.338222 7.413069 7.390142 7.508917 2.525613 4.197683 2.523245 3.801011 4.362066 5.058896 5.058559 4.364466 3.792378 2.576426 3.796732 0.000000 5.129430 7.249484 4.559201 8.269084 7.551788 8.023514 5.710476 6.926519 3.362899 2.195860 3.984823 2.196738 2.784014 4.328548 2.787685 3.505900 1.108621 3.506492 4.721624 6.075784 6.214504 6.129693 6.159615 2.521830 5.032907 2.523133 2.582925 3.801413 5.046391 5.047209 3.804077 2.574264 3.796223 4.358982 1.783610 0.000000 8.600664 10.400454 4.467304 11.788521 10.649570 10.679681 7.761455 8.930696 3.366725 3.986285 2.195997 2.195990 4.338822 2.784792 2.785431 3.504698 3.506270 1.108536 5.453341 6.793032 7.373983 8.488740 9.196553 5.032979 2.521047 2.522370 5.075081 5.046340 3.800063 2.581335 2.571859 3.791322 3.792933 4.359733 3.796934 4.360436 0.000000 8.216599 9.872562 5.372613 11.286338 9.880163 10.359558 8.151621 9.055787 3.979885 3.367219 2.195329 2.194208 4.336146 3.502581 3.505684 2.782553 2.785621 1.108187 6.330714 7.699747 8.014557 8.657428 9.159725 4.190829 2.528177 2.525052 5.070110 5.050342 4.364904 3.803130 3.796433 4.354689 2.569239 3.792969 2.575557 3.796334 1.785082 0.000000 6.541850 8.669952 2.119428 9.543995 9.694936 8.597268 3.938526 6.081163 3.008521 5.193386 5.394383 4.512684 3.929785 4.187969 2.971842 5.958661 5.169065 5.376401 1.109083 2.191518 3.500141 5.192791 6.033717 5.963520 6.261946 4.925717 3.682171 4.421396 4.644248 4.116837 2.879124 2.608398 6.923975 6.326705 6.247306 4.991488 5.355196 6.422796 0.000000 4.740417 6.919426 2.143425 7.785535 7.949003 6.974023 2.564821 4.693467 2.659511 4.163908 5.154951 4.284811 2.805302 4.130361 2.983085 5.233357 4.372854 5.329889 1.107353 2.163383 2.703209 3.681309 4.364943 4.684599 6.146659 4.869794 2.196365 3.253040 4.440279 4.522692 3.513796 2.425592 6.190616 5.514870 5.471061 4.025541 5.671592 6.273268 1.804082 0.000000 6.097039 7.911023 3.379291 8.551155 9.216603 7.522618 2.678944 4.822294 4.631437 6.514290 7.120347 6.605185 5.010661 5.774015 5.128399 7.375768 6.873977 7.455995 2.163802 1.106395 2.173650 3.953571 4.919535 7.004195 7.951193 7.150750 4.541169 5.055556 5.803349 5.877711 5.255263 4.679158 8.422153 7.440626 7.979616 6.562265 7.576639 8.493260 2.470620 2.538850 0.000000 6.823288 8.419338 2.599906 9.371349 9.575823 7.865678 3.424971 5.023217 4.078817 6.286114 6.309687 6.357323 4.777341 4.808729 4.870784 6.786111 6.825183 6.852003 2.166049 1.106290 2.180939 4.562845 5.840836 6.925159 6.960974 7.037793 4.711655 4.654666 4.676847 4.746934 4.821495 4.814648 7.879761 6.737186 7.914369 6.803280 6.850379 7.937239 2.560024 3.075998 1.793229 0.000000 5.498341 6.587364 3.914670 7.446915 7.886909 5.764911 2.148157 2.910181 5.100659 6.565247 7.237774 7.484729 5.049206 5.897119 6.199181 7.206832 7.449027 8.052418 3.495970 2.190573 1.113087 2.757549 4.166771 6.838086 7.915901 8.302433 4.802442 4.536882 5.456595 6.235641 6.533661 6.031397 8.280583 6.889489 8.495232 7.318115 8.345203 9.035425 4.354794 3.759862 2.560715 2.479807 0.000000 4.906456 6.158980 2.561868 7.359938 7.208706 5.568942 2.150294 2.845361 3.520926 4.902177 5.491216 5.963294 3.414704 4.217235 4.817555 5.429049 5.900607 6.402392 2.713410 2.155371 1.115970 2.741321 4.172806 5.249402 6.167733 6.880296 3.421447 2.818987 3.744659 4.706131 5.261714 4.855394 6.509155 5.106578 6.913270 5.937154 6.772779 7.350864 3.763814 2.962631 3.076225 2.514590 1.797094 0.000000 2.428498 4.176933 5.794438 4.229275 5.626222 4.388641 2.505290 3.353721 6.119297 6.208920 8.178464 7.470308 5.207056 7.440877 6.663052 7.523091 6.740598 8.592467 4.954199 4.753560 3.973985 2.146547 1.102802 5.933344 9.153869 8.049690 4.260390 5.122401 7.377169 8.159362 7.463749 5.988485 8.299789 7.481698 7.585407 6.067118 9.252521 9.292032 5.713621 4.108618 4.591715 5.799611 4.405554 4.556351 0.000000 2.461673 2.946322 6.719758 2.950289 4.547154 2.831734 3.274595 2.674017 7.045868 6.891392 8.859655 8.579870 5.966802 8.156927 7.859078 8.032094 7.716769 9.518725 6.139313 5.717766 4.538204 2.195350 1.104226 6.442564 9.729371 9.289678 5.218961 5.573670 7.870218 8.962444 8.699970 7.352126 8.778375 7.757772 8.485117 7.187931 10.249104 10.173006 7.047768 5.427119 5.710692 6.632597 4.685765 4.929527 1.798202 0.000000 4.295718 4.616810 4.801719 5.812984 5.755488 3.589058 2.705011 1.018898 5.441175 5.985668 7.034818 7.679599 4.766270 6.031619 6.774913 6.532992 7.217333 8.111784 4.855035 4.130598 2.603403 2.091270 3.394337 5.913259 7.640231 8.640689 4.647059 3.890505 5.362516 6.711816 7.397271 6.737025 7.485700 5.946046 8.098203 7.178111 8.666085 8.913986 5.931369 4.758488 4.706751 4.558213 2.485230 2.334098 4.209730 3.676454 0.000000 3.321138 2.993403 6.040288 4.116890 4.265979 1.872928 3.328816 1.032814 6.406625 6.335424 7.874230 8.317634 5.371557 7.120357 7.612012 7.063375 7.549264 8.882726 5.959891 5.416998 3.914762 2.102178 2.599760 5.957756 8.542484 9.235470 5.060553 4.571843 6.535806 7.946843 8.399209 7.445634 7.869798 6.489274 8.314252 7.370299 9.590966 9.556370 7.035379 5.559067 5.819481 6.053115 3.907288 3.814063 3.649628 2.488071 1.767045 0.000000 4.212047 2.377622 9.794481 1.003685 3.062170 2.981080 6.768562 5.388388 9.770261 8.780889 10.987596 10.905056 8.384031 10.668983 10.591181 9.779093 9.681913 11.721680 9.475914 9.225501 7.935529 5.540050 4.469095 7.950041 11.747300 11.613867 7.790494 7.913222 10.302690 11.642779 11.577615 10.177550 10.221633 9.377140 10.125626 9.204146 12.639056 12.115810 10.425229 8.683408 9.333180 10.101142 8.053670 8.039069 5.105733 3.658777 6.294758 4.540239 0.000000 0.3274390 0.1110465 0.0930013 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= 286 286 286 286 286 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 96700 LenC2= 16422 LenP2D= 49466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.33D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 283 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1791.14744724271 -1790.73357502588 0.413872216835 -1791.53620630108 -0.802631275201 -1788.85403978973 2.682166511350 -1791.84042247528 -2.986382685549 -1791.94519954276 -0.104777067481 -1791.99946918254 -0.054269639785 -1792.00822083770 -0.008751655161 -1792.00974008507 -0.001519247361 -1792.00984888930 -0.000108804238 -1792.00986466710 -0.000015777799 -1792.00887890769 0.000985759412 -1792.00887146618 0.000007441512 -1792.00888192568 -0.000010459501 -1792.00888199212 -0.000000066435 -1792.00888218014 -0.000000188020 -1792.00888220268 -0.000000022548 -1792.00888220439 -0.000000001707 -1792.00888220466 -0.000000000265 -1792.00888220478 -0.000000000125 -1792.00888220483 -0.000000000053 -1792.00888220 21 1.787762821515e+03 -9.046603346143e+03 3.051949888609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20282534e+00 9.68162694e-01 -7.98670514e-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 16 16 8 8 8 8 7 7 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 -0.073399731 0.014703777 -0.053732713 -0.048008708 0.008191197 -0.036899711 0.008120844 0.020177572 -0.019989778 -0.015697463 -0.069014936 -0.042358325 0.152363429 0.035388449 -0.062185411 -0.022296452 -0.009772611 0.175051710 -0.012436739 0.002605561 0.007935742 0.005248917 0.006787431 -0.012831704 -0.011469821 -0.021683022 0.004829106 -0.004002610 0.000579916 -0.005655576 0.001523059 -0.000092354 0.004152361 0.000403786 -0.002654800 -0.006829132 0.000800120 -0.014181456 0.001984267 0.001942695 0.004841083 -0.002031262 -0.012098161 -0.006335109 0.004158252 -0.000249043 -0.003786688 -0.001329161 -0.000975122 -0.001303542 0.002326101 -0.003933353 -0.001203179 -0.000797397 0.019164507 0.029407339 0.015005905 -0.003263866 0.002532817 -0.007274613 -0.001223053 0.001523048 0.007486768 0.013496133 -0.018432428 0.008270822 0.017966684 0.022755919 0.014014359 0.004596601 -0.005529790 0.002565114 -0.002332925 -0.001075152 -0.006908368 -0.005592483 0.001160950 0.004764940 0.001423564 0.005217476 0.006121788 0.003932346 0.000801513 -0.005823825 0.006947098 -0.001248365 -0.001921608 -0.004100008 0.006056690 0.000331938 -0.003099742 0.005124042 -0.004573260 0.006115878 0.001785543 0.005355746 -0.004220158 -0.006481854 -0.000038740 0.005805236 -0.000896035 -0.004804002 -0.004134899 -0.006305034 0.000538927 0.002680222 0.001508260 0.007390447 -0.004610028 0.005710643 -0.002366641 -0.004250680 -0.006409194 0.000080620 -0.008599575 -0.002421204 0.007339275 0.004438360 -0.007525477 0.002243723 0.002891835 0.000109421 0.005536257 -0.005564494 0.005312550 -0.001383405 0.004861453 0.010839673 -0.003042342 -0.005664802 -0.001738977 -0.008061767 -0.003636781 0.001352377 0.002446605 0.007325378 -0.000981656 -0.001985172 -0.004096795 0.001338621 0.000419309 0.002177040 -0.001739637 -0.000331733 -0.005267692 -0.004999370 0.002805567 0.175051710 0.024185325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1792.12737755666 -1792.12739050936 -0.000012952696 -1792.12738834706 0.000002162295 -1792.12739031020 -0.000001963138 -1792.12738860494 0.000001705255 -1792.12739075344 -0.000002148501 -1792.12739088429 -0.000000130842 -1792.12739089286 -0.000000008574 -1792.12739089321 -0.000000000348 -1792.12739089360 -0.000000000393 -1792.12739089366 -0.000000000056 -1792.12739089366 -0.000000000005 -1792.12739089361 0.000000000050 -1792.12739089 13 1.785062249371e+03 -9.001386161997e+03 3.031683701360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 -88.313960 -88.127316 -18.813548 -18.806969 -18.802608 -18.756004 -14.027531 -13.991409 -9.990284 -9.955046 -9.948480 -9.932787 -9.926305 -9.899699 -9.896994 -9.896922 -9.894298 -9.888794 -9.886064 -9.886048 -9.884847 -9.884740 -9.883307 -7.904452 -7.725495 -5.924578 -5.923559 -5.920436 -5.750354 -5.745123 -5.733458 -1.008701 -0.927433 -0.920423 -0.913278 -0.887598 -0.803396 -0.784541 -0.742037 -0.709038 -0.692613 -0.691256 -0.678458 -0.652642 -0.621697 -0.600684 -0.598407 -0.589687 -0.541264 -0.528245 -0.522367 -0.518758 -0.504353 -0.499406 -0.482219 -0.467868 -0.458330 -0.447417 -0.431144 -0.428354 -0.423179 -0.403237 -0.400813 -0.399098 -0.397101 -0.391244 -0.388217 -0.376947 -0.372405 -0.368380 -0.364287 -0.357111 -0.352418 -0.343009 -0.341689 -0.329044 -0.322490 -0.312027 -0.302433 -0.296999 -0.292256 -0.292073 -0.290163 -0.284869 -0.282624 -0.281788 -0.278808 -0.274067 -0.266117 -0.261959 -0.253017 -0.245096 -0.234753 -0.231640 -0.213815 -0.210136 -0.197699 -0.190963 -0.111901 -0.054024 -0.052066 -0.008327 0.026287 0.040272 0.053284 0.057556 0.075986 0.095937 0.101411 0.105087 0.105880 0.109805 0.115276 0.120402 0.121928 0.124673 0.127174 0.129775 0.137384 0.143726 0.149959 0.150203 0.153281 0.157933 0.165565 0.167803 0.170298 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 0.74120 1.22711 0.98050 1.00655 1.11044 0.88966 1.79468 1.79123 1.80426 0.21310 0.21260 0.21120 0.62429 0.59785 0.75586 0.65943 0.43440 0.84390 0.74122 1.22711 0.98016 1.00462 1.18924 0.59866 1.79668 1.79493 1.79503 0.21090 0.20867 0.21012 0.67066 0.67926 0.66159 0.57908 0.25220 0.43286 1.13239 0.85930 0.93885 0.95636 1.24285 1.05820 1.10151 0.41173 0.29111 0.31598 1.13269 0.85916 0.96887 0.96252 0.97291 1.32270 1.02938 0.28762 0.57521 0.44991 1.13292 0.85881 0.99010 1.01260 1.17501 0.91087 1.15518 0.47741 0.31942 0.44848 1.13283 0.85898 0.97577 1.01118 1.16699 1.00891 1.09192 0.50806 0.37432 0.42815 1.15979 0.83030 0.88375 0.75485 0.91414 0.90070 1.08842 0.13052 0.11893 0.30967 1.15912 0.83127 0.82450 0.75361 1.07435 1.09237 0.96833 0.36451 0.40307 0.16957 1.17452 0.81389 0.74274 0.46949 0.86238 0.72457 0.90177 -0.01713 -0.03789 -0.00614 1.17434 0.81413 0.71935 0.59365 0.88313 0.87234 0.85350 0.09055 0.08918 0.00912 1.17434 0.81416 0.71975 0.58642 0.86717 0.84860 0.89392 0.05323 0.01725 0.11603 1.17434 0.81412 0.71887 0.59813 0.87401 0.84521 0.88814 0.06680 0.02386 0.09644 1.17429 0.81411 0.72164 0.65043 0.87972 0.85824 0.92439 0.13840 0.07167 0.26611 1.17428 0.81410 0.72188 0.65652 0.90385 0.88437 0.87731 0.21477 0.13211 0.16264 1.17428 0.81414 0.72073 0.65967 0.89352 0.88436 0.88819 0.17131 0.12506 0.17835 1.17430 0.81419 0.72065 0.65195 0.88072 0.89356 0.88080 0.12188 0.16763 0.14233 1.17430 0.81419 0.72060 0.65057 0.87501 0.89234 0.88785 0.10770 0.16875 0.15683 1.17430 0.81420 0.72071 0.65147 0.88267 0.91698 0.85543 0.16273 0.21466 0.05459 1.17440 0.81414 0.74375 0.62375 0.89345 0.91277 0.78085 0.12004 0.11833 0.08687 1.17429 0.81412 0.72696 0.63082 0.86872 0.88709 0.90925 0.08704 0.15343 0.18005 1.17431 0.81425 0.73157 0.65672 0.89123 0.87941 0.86920 0.14921 0.14249 0.15904 1.17447 0.81426 0.78183 0.24298 0.85180 0.83841 0.83983 0.05417 0.04876 0.01847 1.17431 0.81412 0.71683 0.87720 0.93583 0.78087 0.94211 0.25240 0.09267 0.27120 0.51800 0.27457 0.51901 0.27933 0.51846 0.28265 0.51422 0.27584 0.51348 0.28616 0.51344 0.27407 0.51348 0.27021 0.51328 0.27597 0.51614 0.27301 0.51478 0.28810 0.51473 0.29036 0.51468 0.28621 0.51473 0.29146 0.51481 0.29164 0.51478 0.28768 0.51657 0.28056 0.51300 0.26696 0.51030 0.28274 0.51109 0.28060 0.51146 0.26269 0.50541 0.26583 0.49911 0.17656 0.49972 0.19383 0.49296 0.16646 0.46752 0.14726 0.47362 0.14769 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 S S O O O O N N 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 0.101744 0.967009 -0.308275 -0.560974 -0.480797 -0.557099 -0.091080 -0.640697 0.371809 -0.099294 -0.090871 -0.099921 -0.498995 -0.541846 -0.509601 -0.448021 -0.448142 -0.447723 -0.268333 -0.431764 -0.467433 0.335028 -0.857541 0.207428 0.201655 0.198889 0.209943 0.200363 0.212496 0.216315 0.210748 0.210854 0.197126 0.194913 0.199112 0.193812 0.193558 0.197539 0.202872 0.220042 0.206963 0.208311 0.225844 0.228759 0.324333 0.306449 0.340580 0.385224 0.378691 0.00000 -3.71940319e-01 9.80553419e-01 7.43693635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9454 2.4923 0.1890 2.6723 -143.5767 -162.0142 -155.3002 11.3336 -0.2073 -2.5133 10.0536 -8.3838 -1.6698 11.3336 -0.2073 -2.5133 -11.0290 138.4926 -27.5202 -61.8395 18.5361 13.7562 -55.0436 47.3592 -0.8824 -19.2060 -9391.5726 -3643.6343 -1107.3788 326.5893 -104.8781 795.7489 -172.7329 -233.5035 -130.4765 -2396.8479 -2061.5826 -806.0539 -61.3153 -74.6444 277.1739 0 -1792.1273909 2.769E-9 1.39E-5 7.4746373,-6.2331622,-1.241475,8.4262292,-0.1541073,-1.868584 C01 [X(C15H26N2O4S2)] -0.3719403 0.9805534 0.0743694 @ -0.000032198 0.000053971 0.000043916 0.000021628 0.000012148 -0.000025985 0.000017507 0.000000051 0.000023061 -0.000020447 -0.000003325 -0.000085299 0.000015166 -0.000030661 -0.000023820 0.000010092 0.000030738 -0.000002726 -0.000009672 -0.000014727 0.000015369 0.000003874 0.000001834 -0.000008622 -0.000015051 0.000002845 -0.000000779 0.000002928 -0.000000791 -0.000002996 -0.000001598 -0.000001896 0.000002280 0.000002530 -0.000006832 -0.000005185 0.000007438 -0.000008809 -0.000000794 -0.000005551 0.000000349 0.000007006 0.000007208 -0.000006469 0.000004250 0.000001453 0.000000767 -0.000001211 0.000005309 -0.000007100 -0.000004753 0.000000528 -0.000006575 0.000001057 -0.000017020 -0.000000570 -0.000004860 0.000001827 -0.000010397 0.000014133 -0.000022070 0.000016128 -0.000008976 0.000013506 0.000011746 0.000005308 -0.000001867 -0.000057299 -0.000010998 0.000005025 -0.000001859 -0.000006814 -0.000001320 0.000002596 0.000000056 0.000003662 -0.000009303 0.000002809 0.000001189 -0.000001136 -0.000001012 -0.000001289 0.000004389 -0.000000818 -0.000002775 0.000003479 0.000003200 -0.000004869 0.000000872 0.000006731 -0.000003268 -0.000006604 0.000007517 -0.000001322 -0.000009855 0.000004759 0.000001708 -0.000000563 -0.000006119 0.000000620 0.000004951 -0.000003983 0.000003618 -0.000006576 -0.000004547 0.000005348 -0.000007049 -0.000002031 -0.000001696 -0.000005138 0.000004193 0.000001013 -0.000006079 -0.000000952 -0.000001827 -0.000004459 0.000009875 0.000000753 -0.000005063 0.000004096 -0.000001591 0.000000534 0.000007487 -0.000005780 0.000004203 0.000006286 -0.000003463 0.000011242 0.000005966 -0.000000417 0.000004930 0.000010980 0.000004204 0.000010905 -0.000000210 0.000001239 0.000003633 -0.000000393 -0.000000732 0.000009563 -0.000001697 -0.000003908 0.000006305 0.000001222 0.000020362 0.000020955 0.000024023 336.30149999999975 AuxInfo=1/0/N:20,21,19,16,17,18,13,14,15,23,10,11,12,22,9,8,7,3,1;4,5,6,2/E:(4,5,6)(7,8,9)(11,12,13);(2,3)/CRV:14.3,17.2,19.1;2.1,3.1,4.3/rA:49S1S3OOO1O1N2NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s3;;;;s9s10;s9s11;s9s12;s10s11;s10s12;s11s12;s3;s19;s7s20;s7s8;s1s22;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000064278 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H26N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.30149999999975 0 1 AuxInfo=1/0/N:20,21,19,16,17,18,13,14,15,23,10,11,12,22,9,8,7,3,1;4,5,6,2/E:(4,5,6)(7,8,9)(11,12,13);(2,3)/CRV:14.3,17.2,19.1;2.1,3.1,4.3/rA:49S1S3OOO1O1N2NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s3;;;;s9s10;s9s11;s9s12;s10s11;s10s12;s11s12;s3;s19;s7s20;s7s8;s1s22;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29599.inp" -scrdir="/scratch/" chk=000064278-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 000064278 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 32 32 16 16 16 16 14 14 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 31.9720718 31.9720718 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000649 0.000152 0.075695 0.024335 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.234980e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2392.5127837138 298 680 298 97 97 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.30149999999975 AuxInfo=1/0/N:20,21,19,16,17,18,13,14,15,23,10,11,12,22,9,8,7,3,1;4,5,6,2/E:(4,5,6)(7,8,9)(11,12,13);(2,3)/CRV:14.3,17.2,19.1;2.1,3.1,4.3/rA:49S1S3OOO1O1N2NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s3;;;;s9s10;s9s11;s9s12;s10s11;s10s12;s11s12;s3;s19;s7s20;s7s8;s1s22;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504444 0.000000 5.957019 7.756261 0.000000 3.271914 1.871101 8.980288 0.000000 3.561838 1.614016 8.584958 2.856156 0.000000 3.374330 1.636138 7.581082 2.795012 2.779282 0.000000 3.602733 5.235877 3.684822 5.991813 6.558318 4.906984 0.000000 3.435731 3.782344 5.144661 4.855541 5.066394 2.876097 2.424230 0.000000 5.761622 7.607944 1.487302 8.927129 8.202943 7.689944 4.416744 5.659772 0.000000 4.906162 6.535663 3.860865 7.955007 6.699066 7.042652 5.327228 5.938502 2.536851 0.000000 7.195277 8.663130 3.791685 10.213878 8.813538 8.858182 6.662887 7.328198 2.533998 2.537033 0.000000 6.776177 8.782285 3.873969 10.002861 9.097843 9.268926 6.402461 7.713046 2.532896 2.538783 2.536849 0.000000 4.396091 6.179572 2.505667 7.544838 6.693508 6.420577 3.917359 4.789533 1.554129 1.554982 2.973149 2.976592 0.000000 6.852145 8.394134 2.396806 9.893151 8.806021 8.370044 5.596597 6.431121 1.545417 2.970414 1.553121 2.968412 2.529108 0.000000 6.419613 8.523933 2.527165 9.682881 9.097326 8.808733 5.289429 6.870313 1.551061 2.981278 2.975638 1.556280 2.542191 2.529073 0.000000 6.158970 7.443984 4.297404 9.033969 7.432567 7.786836 6.346883 6.684588 2.973950 1.553486 1.553197 2.974901 2.536764 2.535856 3.591335 0.000000 5.658641 7.578030 4.365361 8.790215 7.764294 8.246413 6.066777 7.098846 2.968629 1.552980 2.974770 1.553688 2.535362 3.579656 2.539222 2.537195 0.000000 7.730029 9.475579 4.309174 10.878620 9.648464 9.844120 7.271840 8.299432 2.970652 2.975255 1.553349 1.553304 3.587519 2.533708 2.537601 2.535881 2.537765 0.000000 5.647745 7.664629 1.475759 8.620468 8.693115 7.533706 2.984998 5.010702 2.527408 4.596408 5.039955 4.478242 3.171718 3.782501 2.998474 5.394178 4.867965 5.293917 0.000000 5.845956 7.583553 2.419427 8.452607 8.779587 7.162536 2.466297 4.395033 3.757305 5.730300 6.175324 5.951381 4.195249 4.783577 4.493049 6.454728 6.235157 6.651491 1.532489 0.000000 4.873009 6.283216 2.975384 7.230843 7.509162 5.707275 1.480045 2.884500 4.076393 5.537624 6.305965 6.403484 4.004614 5.012514 5.137310 6.264507 6.356810 7.040654 2.530568 1.540127 0.000000 2.822729 4.021582 4.645377 4.820102 5.411073 3.598883 1.320722 1.383423 5.162914 5.550841 7.128846 7.064281 4.323628 6.217970 6.149445 6.551152 6.474903 7.873185 4.188408 3.705078 2.414110 0.000000 1.890797 3.268853 5.724490 3.638165 4.757596 3.331683 2.416893 2.449657 6.006435 5.930573 7.890164 7.508319 4.956106 7.181833 6.767574 7.126785 6.695809 8.483440 5.130499 4.868593 3.793876 1.510874 0.000000 4.269763 5.721309 4.675896 7.147688 5.737957 6.394108 5.426182 5.729564 3.497155 1.107287 3.502269 3.503243 2.184211 3.971183 3.981106 2.191603 2.190507 3.979679 5.271172 6.272907 5.855547 5.401048 5.567169 0.000000 8.107489 9.390007 4.577139 11.020901 9.442608 9.506449 7.543021 8.026678 3.493283 3.502116 1.107512 3.501913 3.972471 2.184279 3.974375 2.190855 3.980585 2.190943 5.925454 6.958881 7.062564 7.966920 8.799379 4.351153 0.000000 7.462043 9.577168 4.696292 10.683075 9.892896 10.155593 7.147180 8.623679 3.493732 3.503249 3.502119 1.107856 3.977334 3.969615 2.185390 3.978989 2.190967 2.190955 5.095957 6.618380 7.213419 7.868551 8.206800 4.350912 4.350735 0.000000 3.651324 5.731173 2.802747 6.894805 6.411850 6.082546 3.284593 4.471049 2.203845 2.197653 3.988294 3.384931 1.107514 3.501262 2.806180 3.505117 2.793204 4.348137 2.915896 3.917000 3.722051 3.729859 4.156284 2.510801 5.029773 4.203935 0.000000 4.217704 5.645972 2.701646 7.150359 6.169632 5.677518 3.649950 4.023183 2.181236 2.201027 3.350947 3.978987 1.107471 2.756857 3.498566 2.779202 3.506238 4.324306 3.489821 4.147906 3.610860 3.845994 4.661484 2.530641 4.164775 5.024407 1.784580 0.000000 6.738428 8.010207 2.594342 9.595078 8.417782 7.814223 5.406378 5.879006 2.174636 3.361302 2.204256 3.976853 2.763260 1.106998 3.488456 2.791277 4.327314 3.507721 4.045060 4.732776 4.696055 5.891137 6.978012 4.178787 2.531745 5.021275 3.770009 2.527391 0.000000 7.795924 9.400267 2.611359 10.859603 9.874214 9.306077 6.173992 7.184133 2.174068 3.978986 2.204514 3.360033 3.489047 1.106822 2.763238 3.509333 4.327838 2.789109 3.953573 4.923528 5.417144 6.938869 7.976101 5.022855 2.531391 4.177796 4.345591 3.757812 1.784228 0.000000 7.423587 9.522218 2.741585 10.674150 10.139441 9.710210 5.906408 7.589383 2.183215 3.986303 3.359699 2.203496 3.502399 2.764054 1.108004 4.332716 3.510484 2.783922 3.221277 4.652849 5.543846 6.886505 7.612626 5.030404 4.173197 2.530391 3.811888 4.337326 3.764413 2.535098 0.000000 5.977354 8.254773 2.824990 9.233299 8.941991 8.617804 4.874143 6.699126 2.199023 3.377770 3.985619 2.192877 2.797300 3.499743 1.107477 4.342670 2.785229 3.502235 2.725127 4.247072 4.950332 5.790097 6.248084 4.194884 5.027775 2.508966 2.605335 3.802202 4.342690 3.772684 1.789472 0.000000 6.738651 7.914905 5.363170 9.495890 7.698948 8.400877 7.327318 7.582521 3.982550 2.194671 2.195264 3.367262 3.504901 3.504184 4.339929 1.108194 2.785549 2.782830 6.416062 7.528309 7.332980 7.458821 7.902445 2.526962 2.527974 4.189921 4.359041 3.793077 3.805248 4.365724 5.057828 5.064181 0.000000 6.037505 7.004892 4.448261 8.706950 6.952361 7.189912 6.211624 6.177360 3.372098 2.195307 2.196627 3.985988 2.786093 2.789088 4.343053 1.108389 3.505054 3.505139 5.619937 6.458794 6.051927 6.266906 6.940018 2.521282 2.522018 5.032490 3.791152 2.568637 2.586247 3.803812 5.056277 5.070258 1.784391 0.000000 6.276116 8.041555 5.419348 9.259088 8.022936 8.833672 7.081837 7.954865 3.979534 2.194851 3.371524 2.194193 3.504162 4.332740 3.506639 2.787574 1.108141 2.787234 5.973969 7.338222 7.413069 7.390142 7.508917 2.525613 4.197684 2.523245 3.801011 4.362067 5.058896 5.058559 4.364467 3.792378 2.576426 3.796732 0.000000 5.129430 7.249484 4.559200 8.269084 7.551787 8.023514 5.710475 6.926519 3.362899 2.195859 3.984823 2.196738 2.784013 4.328548 2.787685 3.505900 1.108621 3.506492 4.721623 6.075783 6.214503 6.129693 6.159615 2.521829 5.032907 2.523133 2.582924 3.801413 5.046390 5.047209 3.804077 2.574264 3.796223 4.358982 1.783610 0.000000 8.600664 10.400454 4.467305 11.788522 10.649570 10.679681 7.761455 8.930697 3.366726 3.986286 2.195997 2.195990 4.338823 2.784792 2.785432 3.504698 3.506271 1.108536 5.453341 6.793032 7.373983 8.488741 9.196553 5.032979 2.521047 2.522371 5.075082 5.046340 3.800063 2.581334 2.571860 3.791322 3.792933 4.359733 3.796935 4.360437 0.000000 8.216600 9.872562 5.372614 11.286339 9.880163 10.359559 8.151621 9.055788 3.979886 3.367219 2.195329 2.194208 4.336146 3.502581 3.505685 2.782553 2.785622 1.108188 6.330714 7.699748 8.014558 8.657428 9.159726 4.190829 2.528177 2.525053 5.070110 5.050342 4.364903 3.803130 3.796433 4.354689 2.569239 3.792969 2.575558 3.796334 1.785082 0.000000 6.541849 8.669951 2.119427 9.543995 9.694936 8.597269 3.938526 6.081163 3.008521 5.193386 5.394383 4.512685 3.929785 4.187969 2.971841 5.958662 5.169066 5.376400 1.109082 2.191518 3.500141 5.192792 6.033717 5.963519 6.261946 4.925717 3.682171 4.421396 4.644248 4.116837 2.879123 2.608398 6.923975 6.326706 6.247306 4.991487 5.355196 6.422797 0.000000 4.740417 6.919426 2.143424 7.785536 7.949003 6.974023 2.564821 4.693468 2.659512 4.163909 5.154951 4.284812 2.805302 4.130361 2.983084 5.233357 4.372854 5.329889 1.107353 2.163383 2.703209 3.681310 4.364944 4.684599 6.146659 4.869795 2.196365 3.253041 4.440279 4.522692 3.513795 2.425592 6.190616 5.514871 5.471061 4.025541 5.671593 6.273269 1.804082 0.000000 6.097038 7.911022 3.379290 8.551155 9.216602 7.522618 2.678944 4.822294 4.631437 6.514291 7.120346 6.605185 5.010660 5.774015 5.128399 7.375768 6.873977 7.455994 2.163802 1.106395 2.173649 3.953571 4.919535 7.004194 7.951192 7.150750 4.541169 5.055556 5.803349 5.877710 5.255263 4.679158 8.422152 7.440626 7.979616 6.562265 7.576639 8.493260 2.470620 2.538849 0.000000 6.823287 8.419338 2.599906 9.371350 9.575823 7.865678 3.424971 5.023218 4.078818 6.286115 6.309688 6.357323 4.777342 4.808730 4.870784 6.786112 6.825184 6.852003 2.166050 1.106290 2.180939 4.562846 5.840836 6.925159 6.960974 7.037794 4.711655 4.654667 4.676847 4.746935 4.821495 4.814649 7.879761 6.737187 7.914370 6.803280 6.850380 7.937240 2.560024 3.075998 1.793228 0.000000 5.498341 6.587364 3.914670 7.446915 7.886909 5.764912 2.148157 2.910181 5.100659 6.565248 7.237775 7.484730 5.049206 5.897119 6.199181 7.206833 7.449028 8.052418 3.495971 2.190573 1.113087 2.757550 4.166772 6.838085 7.915901 8.302434 4.802443 4.536882 5.456595 6.235641 6.533661 6.031398 8.280583 6.889490 8.495232 7.318115 8.345203 9.035426 4.354794 3.759862 2.560716 2.479807 0.000000 4.906456 6.158979 2.561868 7.359938 7.208705 5.568942 2.150294 2.845362 3.520926 4.902177 5.491216 5.963294 3.414704 4.217234 4.817555 5.429050 5.900607 6.402392 2.713410 2.155371 1.115971 2.741321 4.172806 5.249401 6.167733 6.880296 3.421447 2.818987 3.744660 4.706132 5.261714 4.855394 6.509155 5.106578 6.913270 5.937153 6.772780 7.350865 3.763814 2.962631 3.076225 2.514590 1.797095 0.000000 2.428498 4.176933 5.794438 4.229276 5.626222 4.388641 2.505291 3.353721 6.119298 6.208921 8.178464 7.470309 5.207056 7.440877 6.663052 7.523092 6.740599 8.592468 4.954199 4.753560 3.973986 2.146547 1.102802 5.933344 9.153870 8.049690 4.260391 5.122402 7.377169 8.159363 7.463749 5.988486 8.299789 7.481699 7.585407 6.067118 9.252522 9.292033 5.713621 4.108619 4.591715 5.799611 4.405554 4.556351 0.000000 2.461672 2.946321 6.719757 2.950290 4.547154 2.831734 3.274595 2.674017 7.045867 6.891392 8.859654 8.579870 5.966802 8.156927 7.859077 8.032094 7.716768 9.518725 6.139313 5.717766 4.538205 2.195350 1.104226 6.442563 9.729371 9.289678 5.218961 5.573670 7.870218 8.962444 8.699970 7.352126 8.778374 7.757772 8.485116 7.187930 10.249104 10.173006 7.047767 5.427119 5.710692 6.632598 4.685765 4.929527 1.798201 0.000000 4.295718 4.616810 4.801719 5.812985 5.755488 3.589058 2.705011 1.018898 5.441175 5.985669 7.034819 7.679599 4.766270 6.031619 6.774913 6.532993 7.217333 8.111784 4.855035 4.130598 2.603403 2.091270 3.394338 5.913259 7.640231 8.640690 4.647059 3.890505 5.362516 6.711817 7.397271 6.737026 7.485700 5.946047 8.098203 7.178111 8.666086 8.913987 5.931369 4.758488 4.706751 4.558213 2.485230 2.334098 4.209730 3.676454 0.000000 3.321137 2.993402 6.040288 4.116890 4.265978 1.872928 3.328816 1.032813 6.406625 6.335424 7.874230 8.317634 5.371557 7.120357 7.612012 7.063376 7.549263 8.882726 5.959892 5.416998 3.914762 2.102178 2.599760 5.957755 8.542484 9.235470 5.060552 4.571843 6.535806 7.946843 8.399209 7.445634 7.869797 6.489274 8.314252 7.370298 9.590966 9.556370 7.035379 5.559067 5.819481 6.053116 3.907289 3.814063 3.649628 2.488071 1.767045 0.000000 4.212048 2.377622 9.794481 1.003686 3.062170 2.981080 6.768563 5.388388 9.770261 8.780889 10.987597 10.905057 8.384031 10.668983 10.591181 9.779093 9.681913 11.721681 9.475915 9.225501 7.935530 5.540050 4.469095 7.950041 11.747300 11.613867 7.790494 7.913222 10.302690 11.642780 11.577615 10.177551 10.221633 9.377141 10.125626 9.204146 12.639057 12.115810 10.425229 8.683409 9.333180 10.101143 8.053671 8.039069 5.105733 3.658777 6.294758 4.540239 0.000000 C15H26N2O4S2 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 0 336.30149999999975 AuxInfo=1/0/N:20,21,19,16,17,18,13,14,15,23,10,11,12,22,9,8,7,3,1;4,5,6,2/E:(4,5,6)(7,8,9)(11,12,13);(2,3)/CRV:14.3,17.2,19.1;2.1,3.1,4.3/rA:49S1S3OOO1O1N2NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s3;;;;s9s10;s9s11;s9s12;s10s11;s10s12;s11s12;s3;s19;s7s20;s7s8;s1s22;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3274389 0.1110465 0.0930013 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= 96700 LenC2= 16422 LenP2D= 49466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.33D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1791.23771914726 -1791.39985239110 -0.162133243837 -1787.88915238058 3.510700010520 -1790.64642499503 -2.757272614450 -1790.01509992593 0.631325069096 -1791.93536162776 -1.920261701827 -1790.45853183313 1.476829794630 -1791.01739839155 -0.558866558425 -1792.04609181461 -1.028693423056 -1792.11115829296 -0.065066478352 -1792.11223713294 -0.001078839981 -1792.12504557665 -0.012808443707 -1792.12551593494 -0.000470358293 -1792.12697192128 -0.001455986335 -1792.12701053945 -0.000038618176 -1792.12698114893 0.000029390524 -1792.12702341974 -0.000042270809 -1792.12703804726 -0.000014627520 -1792.12711531116 -0.000077263900 -1792.12706721561 0.000048095545 -1792.12707596368 -0.000008748064 -1792.12711922867 -0.000043264997 -1792.12712203685 -0.000002808173 -1792.12712232153 -0.000000284686 -1792.12712234986 -0.000000028325 -1792.12712235185 -0.000000001995 -1792.12712235417 -0.000000002322 -1792.12712235545 -0.000000001276 -1792.12712235553 -0.000000000080 -1792.12712235559 -0.000000000056 -1792.12712236 30 1.785063635788e+03 -9.001387892464e+03 3.031684350607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.13D+05 3.34D+02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.28D+04 2.54D+01. 147 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 8.29D+01 1.07D+00. 147 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.11D-01 4.45D-02. 84 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 4.30D-05 6.43D-04. 8 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.13D-09 5.75D-06. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.33D-13 7.21D-08. 1 vectors produced by pass 7 Test12= 1.95D-14 1.00D-09 XBig12= 2.53D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.469 90.270 291.683 -2.777 3.389 197.483 3581.8371668 .6061543 .072 265.522 189.263 535.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8381S 2017-05-31T20:44:41.000+02:00 -88.31395 -88.12729 -18.81355 -18.80696 -18.80260 -18.75599 -14.02751 -13.99139 -9.99027 -9.95504 -9.94848 -9.93278 -9.92630 -9.89969 -9.89699 -9.89691 -9.89429 -9.88879 -9.88606 -9.88604 -9.88484 -9.88473 -9.88330 -7.90444 -7.72548 -5.92457 -5.92355 -5.92043 -5.75034 -5.74511 -5.73344 -1.00870 -0.92743 -0.92042 -0.91328 -0.88758 -0.80338 -0.78453 -0.74204 -0.70903 -0.69262 -0.69126 -0.67846 -0.65264 -0.62169 -0.60069 -0.59842 -0.58968 -0.54126 -0.52824 -0.52237 -0.51876 -0.50435 -0.49940 -0.48222 -0.46785 -0.45832 -0.44741 -0.43114 -0.42835 -0.42317 -0.40323 -0.40081 -0.39909 -0.39710 -0.39124 -0.38821 -0.37695 -0.37240 -0.36838 -0.36429 -0.35712 -0.35242 -0.34302 -0.34170 -0.32904 -0.32249 -0.31203 -0.30243 -0.29699 -0.29226 -0.29208 -0.29016 -0.28487 -0.28263 -0.28179 -0.27880 -0.27406 -0.26612 -0.26196 -0.25302 -0.24510 -0.23475 -0.23163 -0.21380 -0.21013 -0.19769 -0.19096 -0.11190 -0.05401 -0.05206 -0.00832 0.02630 0.04027 0.05330 0.05758 0.07600 0.09595 0.10142 0.10509 0.10589 0.10982 0.11528 0.12041 0.12193 0.12468 0.12718 0.12979 0.13739 0.14373 0.14998 0.15021 0.15328 0.15793 0.16558 0.16780 0.17030 0.17177 0.18413 0.18712 0.19108 0.19497 0.19643 0.19979 0.20434 0.20785 0.20990 0.21570 0.22092 0.22822 0.23069 0.23218 0.23887 0.24119 0.25348 0.26498 0.26992 0.27331 0.27515 0.27899 0.28859 0.29764 0.30241 0.30486 0.31107 0.32082 0.33432 0.33988 0.34547 0.34931 0.35088 0.36605 0.37429 0.37656 0.38730 0.39593 0.40030 0.40738 0.41471 0.42176 0.42736 0.42891 0.43589 0.44940 0.45316 0.46505 0.46728 0.46942 0.47809 0.48161 0.48366 0.50049 0.50483 0.50888 0.51352 0.51794 0.52694 0.53485 0.54096 0.54606 0.55018 0.55684 0.56040 0.56419 0.58157 0.59548 0.60293 0.60853 0.62588 0.65755 0.67349 0.68714 0.69098 0.70099 0.70412 0.71561 0.72478 0.73045 0.73861 0.74747 0.76542 0.78330 0.79472 0.80158 0.80623 0.81790 0.84617 0.86016 0.86734 0.88571 0.88740 0.89467 0.93686 0.94592 0.94997 0.95660 0.96562 0.98443 0.99116 1.00679 1.03991 1.04541 1.05316 1.05465 1.07456 1.07796 1.09065 1.10788 1.12191 1.13105 1.14023 1.15504 1.16236 1.17331 1.17702 1.18551 1.19989 1.21615 1.22803 1.23394 1.24900 1.25645 1.26557 1.26606 1.30856 1.34575 1.37937 1.38926 1.39879 1.40586 1.42330 1.46154 1.49775 1.50202 1.51688 1.52946 1.86931 4.97822 5.01410 5.03364 5.11044 5.12804 5.17068 7.09991 7.32312 22.40773 22.43828 22.51948 22.58623 22.59707 22.60063 22.60075 22.61293 22.66566 22.67455 22.68160 22.68362 22.69065 22.69899 22.71001 31.46090 31.54962 41.33428 41.37370 41.41981 41.61831 191.29019 191.54837 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 S S O O O O N N 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 0.101790 0.967023 -0.308339 -0.560987 -0.480808 -0.557086 -0.091107 -0.640707 0.371827 -0.098526 -0.090858 -0.099337 -0.499357 -0.541550 -0.509808 -0.448052 -0.448719 -0.447953 -0.268151 -0.431715 -0.467555 0.335101 -0.857448 0.207338 0.201682 0.198799 0.209920 0.200407 0.212410 0.216267 0.210758 0.210890 0.197034 0.194863 0.199149 0.193839 0.193578 0.197528 0.202838 0.219988 0.206951 0.208294 0.225868 0.228756 0.324260 0.306431 0.340579 0.385207 0.378692 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 S S O O O O N N C C C C C C C C C C C C C C C 0.101790 0.967023 -0.308339 -0.182295 -0.480808 -0.557086 -0.091107 0.085079 0.371827 0.108812 0.110823 0.099462 -0.089031 -0.112874 -0.088161 -0.056156 -0.055731 -0.056847 0.154675 -0.016469 -0.012931 0.335101 -0.226756 0.00000 5.34555756e-01 9.04148044e-01 3.64253382e-02 5.39468989e+02 9.02695085e+01 2.91683027e+02 -2.77701568e+00 3.38948000e+00 1.97482739e+02 -13.7518 -11.9294 -6.3384 0.0019 0.0019 0.0021 4.2385 7.5152 19.9912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3562 7.0374 19.7187 32.1251 38.5332 57.0422 75.2066 106.5804 112.6465 124.9494 141.9828 144.7303 165.1758 179.0963 189.1984 230.1556 244.4849 258.6067 279.8867 283.8887 292.0644 296.0439 299.6251 328.4143 365.9238 375.5058 384.6241 388.4903 394.7945 400.1689 428.0178 442.8095 447.5528 477.1566 495.8835 510.3665 560.1341 593.9380 627.9709 633.8133 635.5811 702.0234 712.5087 754.8941 766.1867 770.9883 806.8445 808.8191 809.7822 837.3509 858.6250 869.9560 871.6549 878.5933 882.6183 896.5162 931.1425 934.6967 939.4278 944.5630 963.6502 968.0819 974.2092 977.8423 1030.4973 1034.1451 1034.9902 1043.2883 1045.1406 1046.6411 1066.0671 1094.3585 1098.0540 1100.6307 1102.7480 1104.0857 1109.9432 1113.5552 1164.6134 1176.9915 1179.3012 1193.7967 1194.8647 1237.6771 1260.0392 1268.9955 1276.1046 1279.5967 1281.4765 1285.3082 1294.0355 1305.6515 1308.8199 1322.5545 1328.3603 1339.6997 1340.5651 1344.6140 1352.1999 1357.8494 1358.3363 1358.6285 1371.1670 1405.3834 1434.6266 1442.1774 1449.6243 1453.7443 1461.4405 1465.3273 1466.9680 1473.1545 1486.2274 1584.1860 1650.5320 2898.1213 2955.0719 2960.5301 2965.6171 2966.8181 2967.6715 2972.7887 2975.3655 2982.9023 2997.0669 3000.9566 3004.7948 3011.3459 3020.7575 3022.7305 3023.8011 3028.0956 3032.0706 3033.6693 3040.5950 3047.5511 3067.3416 3099.0676 3308.8786 3454.6324 3616.7182 8.2688 7.9320 6.4579 3.7135 5.6609 5.6719 5.2368 4.4448 5.2247 3.8331 5.0579 4.9364 3.5678 2.1839 3.2897 3.3679 3.4462 3.3535 5.3409 2.8069 3.5585 7.5266 2.0329 2.4326 2.5264 2.6075 2.7598 4.6704 3.2848 9.1277 1.8312 1.8680 1.8617 2.2758 1.6640 15.9954 2.1221 3.7148 4.4239 3.7618 3.7577 3.8782 6.0027 2.2103 1.6826 1.6855 2.7546 7.6486 2.7133 2.3415 2.2893 1.5688 1.5721 2.8846 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