Gaussian 09 GINC-KIMIK2158 CBGUSER 000151081 EM64L-G09RevD.01 2-Sep-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 243.1684031999999 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,2,3/CRV:16.3,19.1/rA:50FOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s2s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28334.inp" -scrdir="/scratch/" chk=000151081.chk nprocshared=12 mem=21GB #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 000151081 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 50 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 1.3601 1.3578 0.981 1.2218 1.5296 1.5296 1.0968 1.0969 1.5294 1.0967 1.0969 1.5306 1.0968 1.0969 1.5296 1.0969 1.0968 1.5302 1.0967 1.0966 1.5307 1.0967 1.0967 1.5314 1.097 1.0971 1.5288 1.0967 1.0966 1.5302 1.0972 1.0971 1.5339 1.0972 1.0973 1.5276 1.0966 1.0966 1.5296 1.0976 1.0974 1.5182 1.0965 1.0965 1.5097 1.0959 1.0958 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 19 19 46 1 1 1 16 16 48 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 50 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 16 48 49 48 49 49 3 17 17 111.8875 111.3318 109.6378 109.5021 109.6408 109.4856 107.1486 111.3273 109.6345 109.4938 109.6461 109.4942 107.1508 111.3343 109.5978 109.5324 109.6643 109.4613 107.1568 111.3392 109.5203 109.6254 109.4674 109.652 107.1418 111.2133 109.4983 109.8738 109.5891 109.3924 107.1859 111.2946 109.4835 109.6542 109.6588 109.4871 107.171 113.4445 109.3936 109.0792 109.1534 108.8062 106.7451 111.2424 109.6633 109.7523 109.5402 109.3812 107.1714 113.4415 109.0709 108.8903 109.0469 109.4265 106.7476 114.1631 109.3372 108.976 108.7683 108.6967 106.6304 111.2034 109.5953 109.3979 109.7481 109.6344 107.1732 114.343 108.9015 109.0466 108.8939 109.2356 106.0974 111.7112 110.3986 110.2796 108.9696 109.1231 106.193 113.6436 109.1791 109.3017 107.8927 107.9971 108.7147 108.6022 107.971 107.8829 111.6122 111.5942 109.0409 123.6594 110.1771 126.1394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 46 46 47 47 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 3 17 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 1 48 49 1 48 49 1 48 49 2 3 2 3 2 3 -0.6307 -178.9408 -178.6325 59.8674 -57.4181 59.869 -61.6312 -178.9167 -57.4205 -178.9207 63.7938 178.6371 -59.8601 57.4337 -59.866 61.6367 178.9305 57.4156 178.9183 -63.7879 178.6405 57.4343 -59.8504 -59.8662 178.9276 61.6429 57.4263 -63.7799 178.9354 -178.6922 60.0456 -57.425 59.8438 -61.4185 -178.889 -57.4472 -178.7094 63.82 -178.6443 59.963 -57.3524 -57.4072 -178.7999 63.8847 59.8621 -61.5306 -178.846 -177.0526 60.8206 -55.6001 -55.8435 -177.9703 65.609 61.3989 -60.7279 -177.1486 -178.69 59.9795 -57.4995 -57.3996 -178.7301 63.7909 59.9205 -61.4099 -178.889 176.9562 55.2034 -60.9352 -60.7836 177.4637 61.3251 55.351 -66.4018 177.4596 -179.3314 58.5846 -57.609 -57.929 179.987 63.7934 59.2611 -62.8229 -179.0165 178.7262 -59.7533 57.4806 -59.5076 62.0129 179.2468 56.9162 178.4367 -64.3294 176.7639 54.7189 -60.6383 -60.8406 177.1144 61.7572 54.8878 -67.1571 177.4856 -178.527 -57.1031 59.9363 60.0417 -178.5344 -61.495 -57.42 64.004 -178.9567 -178.8073 -58.3182 60.4824 -56.7581 63.731 -177.4684 58.6977 179.1869 -62.0126 -178.8626 62.2229 -60.0675 58.8901 -60.0244 177.6852 -56.6598 -175.5743 62.1353 178.2005 -0.0578 56.9892 -121.2691 -60.3586 121.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 300 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 10260 LenP2D= 31632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00347 0.00357 0.00360 0.00364 0.00366 0.00370 0.00375 0.00376 0.00376 0.00386 0.00399 0.00470 0.00514 0.00630 0.02247 0.03457 0.03462 0.03463 0.03463 0.03465 0.03466 0.03466 0.03470 0.03483 0.03525 0.03528 0.03632 0.03684 0.04198 0.04539 0.04572 0.04805 0.04810 0.04811 0.04813 0.04814 0.04817 0.04818 0.04819 0.04821 0.04822 0.04835 0.04910 0.05143 0.05185 0.05819 0.08270 0.08287 0.08379 0.08399 0.08433 0.08436 0.08447 0.08455 0.08458 0.08459 0.08466 0.08466 0.08468 0.09604 0.12077 0.12162 0.12221 0.12243 0.12277 0.12279 0.12291 0.12293 0.12295 0.12297 0.12299 0.12307 0.12312 0.13302 0.14894 0.15433 0.16008 0.19768 0.21715 0.21852 0.21892 0.21904 0.21905 0.21908 0.21909 0.21909 0.21909 0.21918 0.21935 0.22099 0.22186 0.23685 0.24684 0.24967 0.27849 0.29075 0.29291 0.29357 0.29377 0.29403 0.29429 0.29455 0.29461 0.29464 0.29475 0.29514 0.29737 0.31058 0.31846 0.33087 0.33837 0.33970 0.33982 0.33987 0.33994 0.33997 0.34007 0.34015 0.34024 0.34025 0.34030 0.34036 0.34040 0.34041 0.34044 0.34047 0.34049 0.34051 0.34057 0.34059 0.34061 0.34062 0.34074 0.34081 0.34091 0.34170 0.34186 0.34366 0.34419 0.36040 0.50692 0.52019 0.89775 RFO step: Lambda= 0.00000000D+00. 1 2 0.00023608 0.00000003 0.00000002 0.00000001 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 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 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 2.77619 2.65929 1.88209 2.36237 2.92028 2.92032 2.09805 2.09803 2.92031 2.09815 2.09817 2.92020 2.09810 2.09812 2.92026 2.09796 2.09798 2.92037 2.09795 2.09792 2.92008 2.09818 2.09819 2.91969 2.09801 2.09799 2.92006 2.09751 2.09753 2.92060 2.09725 2.09722 2.91854 2.09842 2.09842 2.92525 2.09782 2.09786 2.91083 2.09180 2.09171 2.88396 2.09189 2.09192 2.86433 2.09369 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-0.00028 -0.00025 -0.00024 -0.00026 -0.00025 -0.00023 -0.00026 -0.00032 -0.00032 -0.00036 -0.00036 -0.00036 -0.00035 2.77620 2.65925 1.88208 2.36239 2.92028 2.92032 2.09805 2.09802 2.92031 2.09814 2.09816 2.92020 2.09810 2.09812 2.92025 2.09796 2.09798 2.92037 2.09794 2.09792 2.92009 2.09818 2.09819 2.91968 2.09801 2.09799 2.92006 2.09751 2.09753 2.92061 2.09725 2.09722 2.91853 2.09842 2.09842 2.92523 2.09782 2.09786 2.91082 2.09179 2.09170 2.88395 2.09189 2.09192 2.86436 2.09368 2.09397 2.09107 2.09106 1.90210 1.97835 1.90687 1.90689 1.90696 1.90695 1.85368 1.97816 1.90691 1.90696 1.90689 1.90699 1.85382 1.97782 1.90675 1.90682 1.90719 1.90724 1.85392 1.97808 1.90696 1.90695 1.90705 1.90701 1.85367 1.97794 1.90683 1.90684 1.90714 1.90710 1.85388 1.97751 1.90660 1.90668 1.90739 1.90756 1.85403 1.97584 1.90679 1.90674 1.90809 1.90802 1.85444 1.97688 1.90743 1.90739 1.90718 1.90712 1.85380 1.97549 1.90825 1.90827 1.90668 1.90662 1.85464 1.97062 1.90519 1.90529 1.91192 1.91241 1.85479 1.96711 1.90509 1.90509 1.91365 1.91386 1.85568 1.95700 1.91753 1.91769 1.90958 1.90947 1.84946 1.95100 1.91783 1.91769 1.90354 1.90340 1.86843 1.97814 1.93920 1.93814 1.88137 1.88021 1.84024 1.91267 1.85893 1.85889 1.95444 1.95436 1.91961 2.12248 1.93628 2.22443 -0.00093 3.13980 3.14131 1.01046 -1.01085 1.01026 -1.12060 3.14128 -1.01082 3.14151 1.12020 -3.14137 -1.01046 1.01080 -1.01037 1.12054 -3.14138 1.01080 -3.14148 -1.12022 3.14159 1.01054 -1.01061 -1.01073 3.14141 1.12025 1.01058 -1.12046 3.14157 -3.14152 1.01069 -1.01058 1.01100 -1.11997 -3.14125 -1.01074 3.14147 1.12020 3.14061 1.00977 -1.01147 -1.01159 3.14076 1.11952 1.00966 -1.12118 3.14077 -3.14102 1.01144 -1.01043 -1.01022 -3.14095 1.12038 1.01137 -1.11935 -3.14122 3.14119 1.01045 -1.01137 -1.01160 3.14084 1.11902 1.01057 -1.12017 3.14120 -3.14095 1.01250 -1.01127 -1.01095 -3.14068 1.11873 1.01235 -1.11738 -3.14116 3.13939 1.00845 -1.01214 -1.01291 3.13933 1.11874 1.00862 -1.12232 3.14027 -3.14021 -1.00950 1.01199 -1.00959 1.12112 -3.14058 1.01237 -3.14010 -1.11861 3.14027 1.01277 -1.01544 -1.01575 3.13993 1.11172 1.01263 -1.11487 3.14010 -3.14028 -1.02427 1.02717 1.01702 3.13303 -1.09872 -1.01425 1.10176 -3.12999 3.13526 -1.02636 1.01600 -1.01588 1.10568 -3.13514 1.00310 3.12466 -1.11616 -3.13955 1.08480 -1.08081 1.01937 -1.03947 3.07811 -1.01556 -3.07440 1.04318 3.13167 -0.01084 0.97802 -2.16450 -1.00006 2.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.001872 0.000236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.631648e-09 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 50 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 1.4691 1.4072 0.996 1.2501 1.5453 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5453 1.1102 1.1102 1.5454 1.1102 1.1102 1.5452 1.1103 1.1103 1.545 1.1102 1.1102 1.5452 1.11 1.11 1.5455 1.1098 1.1098 1.5444 1.1104 1.1104 1.548 1.1101 1.1101 1.5403 1.1069 1.1069 1.5261 1.107 1.107 1.5157 1.1079 1.1081 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 19 19 46 1 1 1 16 16 48 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 50 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 16 48 49 48 49 49 3 17 17 108.9831 113.3504 109.2559 109.2566 109.2614 109.2599 106.2082 113.3404 109.2577 109.2602 109.2568 109.2622 106.2163 113.321 109.2494 109.2521 109.2743 109.2766 106.2219 113.335 109.2603 109.2605 109.2658 109.2637 106.2081 113.3268 109.2538 109.2543 109.2711 109.2689 106.2198 113.303 109.2401 109.2445 109.2857 109.2952 106.2284 113.2076 109.2513 109.2481 109.3252 109.3207 106.2513 113.266 109.2881 109.2856 109.2736 109.2699 106.2152 113.1867 109.3348 109.3353 109.2449 109.2418 106.2627 112.9079 109.1596 109.1654 109.5455 109.5727 106.2714 112.7072 109.1544 109.1537 109.6427 109.6555 106.3234 112.1285 109.8664 109.8752 109.4108 109.4052 105.9653 111.7843 109.8834 109.8751 109.0663 109.0561 107.0531 113.3408 111.1052 111.0465 107.7949 107.7304 105.4368 109.5885 106.509 106.508 111.9811 111.9742 109.9862 121.6079 110.9401 127.452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 46 46 47 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 3 17 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 1 48 49 1 48 49 1 48 49 2 3 2 3 2 -0.0512 179.8993 179.9885 57.8991 -57.9135 57.8878 -64.2015 179.9859 -57.9122 179.9985 64.1859 -179.9887 -57.8963 57.9138 -57.8911 64.2013 -179.9885 57.9138 -179.9938 -64.1837 179.9976 57.8984 -57.9059 -57.9126 179.9883 64.1839 57.9006 -64.1985 179.9971 -179.9963 57.9082 -57.9031 57.9252 -64.1703 -179.9817 -57.9125 179.992 64.1806 179.9432 57.8552 -57.9533 -57.9608 179.9512 64.1427 57.8485 -64.2395 179.952 -179.9692 57.9489 -57.8953 -57.8833 -179.9653 64.1906 57.9459 -64.1361 -179.9803 179.9731 57.891 -57.9514 -57.9643 179.9536 64.1112 57.8979 -64.1842 179.9734 -179.9589 58.016 -57.9374 -57.9182 -179.9433 64.1033 58.0078 -64.0173 -179.9706 179.877 57.7822 -57.9892 -58.0328 179.8724 64.101 57.7927 -64.3021 179.9265 -179.9136 -57.8336 57.9906 -57.8382 64.2418 -179.9341 58.0126 -179.9074 -64.0833 179.9256 58.0283 -58.1782 -58.1967 179.9061 63.6996 58.0207 -63.8765 179.917 -179.923 -58.6829 58.8556 58.2728 179.5129 -62.9487 -58.1105 63.1295 -179.332 179.6456 -58.7983 58.2171 -58.1972 63.3589 -179.6258 57.4813 179.0374 -63.9473 -179.8679 62.1688 -61.9101 58.42 -59.5433 176.3779 -58.1733 -176.1366 59.7846 179.4501 -0.6029 56.0569 -123.9961 -57.2785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.1684031999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,2,3/CRV:16.3,19.1/rA:50FOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s2s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 21.196376 0.000000 20.227397 2.274978 0.000000 9.947836 11.275891 10.307301 0.000000 11.237290 9.974451 9.198205 1.529558 0.000000 8.718966 12.497806 11.676458 1.529590 2.526130 0.000000 12.473618 8.763253 7.801800 2.525929 1.529428 3.885839 0.000000 7.421569 13.791896 12.819586 2.526991 3.886948 1.530553 5.052464 0.000000 13.758073 7.449444 6.752430 3.886000 2.526183 5.051858 1.529648 6.373912 0.000000 6.209597 15.018642 14.168895 3.886190 5.051395 2.525702 6.372752 1.530240 7.576231 0.000000 14.998983 6.258202 5.312312 5.052050 3.886700 6.373509 2.526572 7.577676 1.530713 8.880787 0.000000 4.862292 16.341563 15.373851 5.086187 6.400243 3.907469 7.611711 2.559632 8.911047 1.531446 10.136759 0.000000 16.279323 4.926726 4.398709 6.372493 5.051255 7.576768 3.884895 8.881752 2.525072 10.100607 1.528784 11.427385 0.000000 3.697281 17.577389 16.713543 6.412211 7.608929 5.082917 8.919162 3.928798 10.134455 2.559573 11.434084 1.530221 12.659122 0.000000 17.568477 3.724683 2.873750 7.622456 6.409902 8.920779 5.097095 10.147692 3.916399 11.436218 2.570957 12.706289 1.533900 13.992996 0.000000 2.339252 18.860805 17.891286 7.608731 8.907589 6.395727 10.134478 5.082336 11.425227 3.905128 12.659772 2.523082 13.944733 1.527577 15.229343 0.000000 18.850023 2.353024 2.438777 8.933764 7.623924 10.148528 6.427349 11.448029 5.098149 12.671027 3.943941 13.996330 2.574286 15.229694 1.529641 16.514845 0.000000 1.360096 20.097385 19.216663 8.913165 10.129552 7.603470 11.428620 6.405130 12.655100 5.079446 13.947380 3.877040 15.179734 2.520753 16.509040 1.518180 17.750135 0.000000 20.107756 1.357794 1.221840 10.164075 8.932270 11.449533 7.639589 12.688006 6.418915 13.967079 5.113666 15.245821 3.922804 16.525525 2.543835 17.768795 1.509659 19.042788 0.000000 10.009203 11.423690 10.333240 1.096778 2.161030 2.161097 2.764666 2.765556 4.189433 4.189805 5.192662 5.214779 6.571048 6.595534 7.731292 7.690639 9.096676 9.044300 10.265982 0.000000 10.018242 11.343614 10.259289 1.096931 2.159411 2.159228 2.743128 2.743695 4.160054 4.160642 5.146624 5.204772 6.533846 6.598247 7.681200 7.694490 9.038115 9.048166 10.195553 1.765118 0.000000 11.341855 10.062976 9.427010 2.160954 1.096732 2.764770 2.160988 4.190365 2.765000 5.191678 4.190465 6.587619 5.181094 7.692882 6.599182 9.041289 7.720396 10.195412 9.080294 2.501581 3.065766 0.000000 11.328755 9.995513 9.374144 2.159302 1.096926 2.743166 2.159192 4.160877 2.743298 5.145939 4.160921 6.560790 5.157551 7.672299 6.566855 9.024247 7.674891 10.175791 9.026241 3.065757 2.511943 1.765103 0.000000 8.827336 12.589044 11.877304 2.160558 2.764184 1.096791 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15.608046 5.162180 6.509537 3.963768 7.744532 2.580146 9.075837 1.545031 10.326218 0.000000 16.662515 4.968108 4.447334 6.510138 5.163315 7.745819 3.964208 9.076433 2.581052 10.327961 1.545228 11.647995 0.000000 3.832132 17.875947 16.977163 6.508496 7.744586 5.162083 9.075191 3.962699 10.326849 2.579941 11.648183 1.545517 12.907900 0.000000 17.924029 3.788984 2.916909 7.739077 6.504611 9.070964 5.156727 10.321109 3.959529 11.644044 2.575045 12.901250 1.544423 14.218091 0.000000 2.447580 19.181000 18.175703 7.737407 9.070258 6.504307 10.319754 5.155383 11.643283 3.960121 12.901436 2.575250 14.218455 1.547977 15.476457 0.000000 19.219087 2.408818 2.482893 9.054423 7.722629 10.305132 6.488262 11.627501 5.140367 12.887273 3.944066 14.202103 2.559321 15.467214 1.540344 16.774091 0.000000 1.469099 20.421283 19.505729 9.037806 10.289919 7.707417 11.611476 6.471486 12.872181 5.125276 14.187669 3.928245 15.453233 2.545336 16.759249 1.526125 18.012547 0.000000 20.477089 1.407234 1.250115 10.292121 9.036955 11.611417 7.709800 12.874137 6.469132 14.188398 5.128180 15.454276 3.921532 16.764671 2.553465 18.029514 1.515739 19.307233 0.000000 10.243080 11.560710 10.447972 1.110239 2.179990 2.180080 2.810703 2.810428 4.253002 4.252806 5.281532 5.279578 6.689041 6.687366 7.816841 7.814712 9.184195 9.167069 10.353023 0.000000 10.244213 11.560858 10.454639 1.110229 2.179992 2.180054 2.810901 2.810579 4.253111 4.252856 5.282197 5.279968 6.689376 6.687371 7.818213 7.815444 9.184851 9.167095 10.355869 1.775770 0.000000 11.612783 10.190014 9.543541 2.180053 1.110292 2.811032 2.180057 4.253100 2.810827 5.282675 4.252511 6.688896 5.281186 7.824022 6.684002 9.200714 7.801090 10.350164 9.162276 2.535511 3.095523 0.000000 11.613955 10.189996 9.550624 2.180093 1.110302 2.811187 2.180135 4.253336 2.810822 5.282901 4.253133 6.689363 5.281428 7.824213 6.685404 9.201504 7.801678 10.350374 9.165293 3.095557 2.535452 1.775964 0.000000 9.069486 12.760424 12.032790 2.179946 2.810874 1.110268 4.253102 2.180215 5.282541 2.811021 6.689793 4.252121 7.824666 5.280746 9.200230 6.685249 10.363839 7.787898 11.708993 2.535472 3.095471 2.582276 3.134173 0.000000 9.070581 12.760737 12.038718 2.179989 2.811059 1.110278 4.253363 2.180253 5.282812 2.810962 6.690468 4.252418 7.825132 5.280595 9.201554 6.685920 10.364600 7.787765 11.711672 3.095527 2.535372 3.134217 2.582637 1.775991 0.000000 12.814579 9.018271 7.890286 2.810842 2.180029 4.253285 1.110193 5.282309 2.180074 6.690318 2.810615 7.823486 4.252220 9.204286 5.274785 10.378342 6.669129 11.712354 7.794737 3.133670 2.582307 3.095530 2.535620 4.787321 4.446042 0.000000 12.813566 9.018256 7.881737 2.810907 2.180040 4.253211 1.110205 5.282186 2.180056 6.690171 2.809708 7.823144 4.251887 9.204156 5.273010 10.377693 6.668406 11.712201 7.791179 2.582154 3.134079 2.535443 3.095600 4.445665 4.787493 1.775712 0.000000 7.681066 14.117158 13.020028 2.810405 4.252727 2.179887 5.281968 1.110185 6.689864 2.180188 7.824554 2.808198 9.205226 4.250507 10.379193 5.271172 11.728459 6.651231 12.922513 2.581635 3.133633 4.445405 4.787244 2.535438 3.095589 5.460708 5.163788 0.000000 7.682384 14.117406 13.025446 2.810369 4.252822 2.179885 5.282122 1.110172 6.690045 2.180150 7.825081 2.808648 9.205588 4.250363 10.380318 5.272041 11.729096 6.651117 12.924895 3.133305 2.581770 4.787113 4.445780 3.095553 2.535549 5.164077 5.460746 1.775816 0.000000 14.169402 7.628458 7.121776 4.252533 2.810112 5.281957 2.179826 6.689620 1.110308 7.825289 2.180338 9.204591 2.810210 10.385748 4.248683 11.744438 5.258318 12.919582 6.643949 4.445335 4.786831 2.581446 3.133089 5.163721 5.460713 3.095420 2.535602 6.813407 7.041118 0.000000 14.171170 7.627551 7.130030 4.253093 2.810953 5.282926 2.179889 6.690463 1.110317 7.826337 2.180468 9.205686 2.809843 10.386790 4.249784 11.745845 5.258315 12.920650 6.647067 4.787237 4.445492 3.134457 2.582348 5.461729 5.164985 2.535039 3.095459 7.041749 6.814169 1.776130 0.000000 6.557753 15.335354 14.559457 4.252949 5.282910 2.810848 6.690626 2.179957 7.826422 1.110219 9.207087 2.180599 10.387921 2.808926 11.746361 4.251141 12.935235 5.244781 14.270884 4.787104 4.445352 5.461924 5.165196 3.134595 2.582559 6.814561 7.042108 3.095528 2.535134 7.947462 7.747544 0.000000 6.556751 15.334639 14.554230 4.252652 5.282345 2.810374 6.690115 2.179909 7.825778 1.110210 9.206222 2.180534 10.387113 2.809554 11.744934 4.250620 12.934170 5.245378 14.268282 4.445341 4.786881 5.164392 5.461379 2.582116 3.133755 7.041758 6.814046 2.535491 3.095460 7.745838 7.947952 1.776240 0.000000 15.388753 6.507167 5.342870 5.282266 4.253050 6.690543 2.810299 7.825528 2.180104 9.206977 1.109952 10.385945 2.179903 11.749500 2.803092 12.948751 4.234460 14.270813 5.254293 5.460235 5.164497 4.787062 4.446516 7.041871 6.815214 2.582190 3.132445 7.946454 7.746266 3.095760 2.536206 9.298139 9.465246 0.000000 15.387561 6.507736 5.331734 5.282277 4.252737 6.690093 2.810737 7.825257 2.180080 9.206432 1.109964 10.385418 2.179864 11.748941 2.801150 12.947914 4.233947 14.270220 5.249991 5.163823 5.461535 4.444883 4.787342 6.813634 7.042089 3.134603 2.581670 7.745457 7.947088 2.535531 3.095842 9.465561 9.296517 1.775409 0.000000 5.139893 16.680770 15.594464 5.281058 6.689164 4.252188 7.824298 2.810000 9.205558 2.180424 10.386044 1.109817 11.749329 2.179685 12.948565 2.799741 14.285575 4.217217 15.495376 5.162471 5.459989 6.813242 7.041511 4.445023 4.787182 7.946079 7.744624 2.580836 3.133544 9.295468 9.464704 3.096194 2.535835 10.478328 10.326293 0.000000 5.141769 16.680834 15.598596 5.280634 6.689106 4.252103 7.824073 2.809387 9.205557 2.180420 10.386152 1.109803 11.749472 2.179635 12.949200 2.801065 14.285953 4.217256 15.497118 5.458660 5.162440 7.041009 6.814042 4.786838 4.445825 7.744746 7.945217 3.131805 2.580671 9.463636 9.296638 2.536493 3.096138 10.326933 10.477967 1.775726 0.000000 16.730686 5.090222 4.870122 6.686315 5.278100 7.821634 4.249462 9.202644 2.806842 10.384095 2.178785 11.745946 1.110437 12.952301 2.183077 14.298750 2.790700 15.489982 4.206131 6.810694 7.038347 5.159811 5.456656 7.742086 7.943311 4.784343 4.442788 9.293000 9.461258 2.578365 3.130018 10.476475 10.324203 3.094577 2.534764 11.817434 11.950159 0.000000 16.733514 5.087657 4.879715 6.687785 5.280174 7.823869 4.250356 9.204475 2.808557 10.386439 2.178861 11.748079 1.110437 12.954674 2.183429 14.301213 2.789732 15.492397 4.209282 7.039427 6.811451 5.459649 5.162177 7.945885 7.744814 4.442530 4.784845 9.462689 9.294483 3.133403 2.579829 10.327372 10.478520 2.533531 3.094607 11.952116 11.819362 1.776830 0.000000 4.133904 17.906586 17.089163 6.685045 7.820975 5.277224 9.201914 4.248012 10.383624 2.805659 11.746552 2.178736 12.952801 1.110120 14.298444 2.187218 15.503862 2.780432 16.829953 6.809219 7.036704 7.742044 7.943078 5.159769 5.456370 9.460440 9.292331 4.441173 4.782577 10.323490 10.476095 3.129329 2.577653 11.950582 11.817391 2.533924 3.094043 12.901855 13.026042 0.000000 4.134671 17.907940 17.093962 6.685707 7.822217 5.278439 9.202809 4.248394 10.384915 2.806887 11.747780 2.178740 12.954223 1.110139 14.300180 2.187397 15.505504 2.779356 16.832746 7.037332 6.809033 7.944804 7.743488 5.458689 5.160852 9.292787 9.461186 4.783051 4.440222 10.476683 10.325834 2.578294 3.132368 11.818980 11.951242 3.094093 2.532789 13.025007 12.905661 1.776942 0.000000 17.965712 4.086849 2.854201 7.826003 6.691768 9.208391 5.282307 10.388465 4.255072 11.753188 2.810938 12.956723 2.184598 14.308955 1.106934 15.523553 2.175150 16.837435 2.790921 7.945252 7.747237 7.042982 6.818574 9.466476 9.301024 5.164938 5.457756 10.478276 10.329000 4.789265 4.451382 11.826130 11.956374 2.582759 3.129133 13.029758 12.909661 3.100222 2.544655 14.473945 14.366912 0.000000 17.964333 4.088588 2.838003 7.826030 6.691092 9.207530 5.282894 10.388111 4.254713 11.752197 2.812225 12.956049 2.184674 14.307914 1.106884 15.522541 2.175040 16.836338 2.785300 7.745881 7.947898 6.815091 7.043668 9.297809 9.466925 5.461788 5.163728 10.327515 10.479955 4.448205 4.789918 11.956801 11.822994 3.134123 2.582062 12.908349 13.030267 2.543165 3.100505 14.363842 14.474632 1.767631 0.000000 2.675683 19.254457 18.178836 7.828119 9.210452 6.694253 10.390637 5.285242 11.755210 4.258297 12.960430 2.815900 14.312264 2.187975 15.527370 1.106979 16.855713 2.158282 18.077108 7.948352 7.748244 9.469635 9.302444 7.046810 6.820068 10.330547 10.481395 5.462269 5.166478 11.958627 11.827366 4.452619 4.793343 12.912731 13.033506 3.135974 2.585811 14.477186 14.370045 3.103641 2.544230 15.495450 15.595690 0.000000 2.673549 19.254305 18.175707 7.828796 9.210393 6.694198 10.391080 5.286184 11.755114 4.258175 12.960548 2.817136 14.312053 2.187883 15.526999 1.106998 16.855299 2.158164 18.075725 7.748193 7.950870 9.300662 9.470342 6.818081 7.047389 10.483284 10.330344 5.166561 5.465574 11.825293 11.959914 4.793689 4.450306 13.034876 12.912011 2.585727 3.140192 14.367234 14.479413 2.542710 3.103704 15.596261 15.494064 1.780332 0.000000 19.311722 2.616986 3.178721 9.213406 7.831901 10.394812 6.696709 11.758448 5.288373 12.965193 4.260431 14.315190 2.817571 15.537349 2.197546 16.875282 1.107934 18.077285 2.133408 9.471691 9.304567 7.952826 7.752837 10.486007 10.335474 6.821688 7.048061 11.961527 11.829772 5.466497 5.170492 12.918033 13.038305 4.454098 4.793802 14.483124 14.374446 3.140405 2.590674 15.595880 15.496325 2.552177 3.104622 16.935865 17.028171 0.000000 19.304653 2.625449 3.171657 9.208094 7.825296 10.387977 6.692211 11.752601 5.282170 12.958199 4.257223 14.308925 2.812180 15.530280 2.196913 16.868620 1.108079 18.070146 2.132672 9.300735 9.467183 7.745545 7.944498 10.327814 10.478170 7.044502 6.819318 11.824919 11.956424 5.164110 5.457344 13.031036 12.909927 4.791452 4.454089 14.368968 14.477321 2.585772 3.130720 15.487578 15.589603 3.104375 2.555168 17.021985 16.929412 1.763212 0.000000 2.075231 20.522488 19.676009 9.233898 10.420672 7.857289 11.780719 6.714850 12.991411 5.312934 14.339733 4.274474 15.564796 2.840071 16.899745 2.194922 18.118474 1.106544 19.437740 9.490404 9.318658 10.517367 10.362838 7.985318 7.780247 11.847260 11.982662 7.063822 6.831222 13.068233 12.945154 5.197766 5.500317 14.395017 14.506080 4.803520 4.454902 15.626111 15.524956 3.177460 2.619638 16.954801 17.048011 2.521506 3.096467 18.115630 18.196329 0.000000 2.075217 20.519921 19.670988 9.232408 10.418231 7.854877 11.778957 6.713691 12.988923 5.310524 14.337628 4.273773 15.562191 2.837896 16.897149 2.194835 18.115667 1.106543 19.434146 9.318508 9.489047 10.360111 10.513980 7.777864 7.981271 11.981132 11.846374 6.831967 7.062700 12.941541 13.066019 5.495374 5.195801 14.504621 14.392962 4.456365 4.803040 15.519898 15.625550 2.618296 3.172354 17.046544 16.951274 3.096582 2.522802 18.201001 18.105650 1.812702 0.000000 22.431207 0.995957 2.389558 12.247721 10.965393 13.545422 9.666463 14.829060 8.387121 16.125856 7.086692 17.408762 5.813611 18.704503 4.516233 19.983836 3.274692 21.248800 1.970800 12.314133 12.315835 11.052768 11.054471 13.616027 13.617735 9.752669 9.750717 14.883584 14.885105 8.501890 8.503128 16.186993 16.185132 7.203211 7.201336 17.455975 17.457065 5.980533 5.980731 18.753243 18.755488 4.689619 4.688195 20.036680 20.035760 3.533672 3.538621 21.365851 21.362633 0.000000 3.5968107 0.0375746 0.0373173 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= 208 208 214 214 215 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 10124 LenP2D= 31202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.06D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 207 207 208 209 213 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -876.907347703760 -877.104973318521 -0.197625614761 -877.313402758547 -0.208429440026 -875.964293755559 1.349109002988 -877.299193359996 -1.334899604437 -877.456367174459 -0.157173814463 -877.456381352769 -0.000014178311 -877.456858290211 -0.000476937441 -877.456869051526 -0.000010761315 -877.457322307527 -0.000453256001 -877.457322181439 0.000000126088 -877.457322445304 -0.000000263865 -877.457322485260 -0.000000039955 -877.457322499035 -0.000000013775 -877.457322499585 -0.000000000550 -877.457322499614 -0.000000000029 -877.457322500 16 8.741425713116e+02 -4.581833552827e+03 1.563260234736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430091. IVT= 213698 IEndB= 213698 NGot= 2818572288 MDV= 2310239210 LenX= 2310239210 LenY= 2310175265 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.24276603e-01 -9.99777985e-01 2.27347224e-02 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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062285224 0.043413426 -0.001128066 0.018515709 -0.026204719 0.001011165 0.007145968 0.045057383 -0.001303483 -0.000301850 -0.011494057 0.000213894 0.000131738 0.011569328 -0.000183175 -0.000699027 0.011795793 0.000504190 0.000291645 -0.011288467 0.000500265 -0.003544472 -0.009549775 0.000207863 0.001396124 0.011429796 -0.000539817 -0.004100236 0.004506898 -0.001481065 0.004629217 -0.007505890 -0.000838548 0.003181734 -0.004092633 0.000049897 0.009275031 -0.000520653 0.000778170 0.001882485 0.006521780 0.001079171 -0.001348128 0.007035701 0.000322971 0.000936484 -0.005638274 0.000155351 -0.008023730 0.002922627 -0.001929773 0.043790001 -0.026959066 0.000315209 -0.028679211 -0.021077614 0.001341997 -0.000067632 0.005143388 -0.005929928 0.000213815 0.005212590 0.005716444 -0.000077745 -0.005345291 -0.005852924 -0.000040263 -0.005094454 0.005925031 -0.000439510 -0.005191323 -0.005794502 0.000269386 -0.005189311 0.005941842 -0.000093359 0.005279465 0.005715091 0.000150714 0.005053271 -0.005879529 -0.000193515 0.005247968 -0.006091962 0.000989040 0.005581379 0.005764568 0.000213530 -0.005323774 -0.005885544 -0.000287604 -0.005176507 0.005947013 0.000558115 -0.005139663 0.006318029 0.000400900 -0.005963621 -0.005857314 -0.000254670 0.005285225 0.005842094 -0.000481129 0.005637204 -0.005772335 -0.000135080 0.005299693 -0.006054739 -0.000866227 0.005628238 0.005783542 -0.001270081 -0.005806709 -0.006283753 -0.001153109 -0.006159145 0.006210832 0.000354685 -0.005573102 -0.005888460 0.000251989 -0.005801937 0.006080945 0.000383271 0.005008136 0.004399755 0.000852637 0.004910434 -0.004550131 0.000044712 0.003466791 0.006338174 -0.000506495 0.003158340 -0.006541185 0.001911850 -0.007920369 0.003147554 0.001881684 -0.008262069 -0.002854701 0.002580584 -0.007062360 0.008036510 0.002506355 -0.007755583 -0.007525710 0.010108893 0.006931513 0.000519080 0.062285224 0.010384831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.474936603594 -877.474942107579 -0.000005503985 -877.474942109453 -0.000000001874 -877.474942115725 -0.000000006272 -877.474942121381 -0.000000005656 -877.474942121941 -0.000000000559 -877.474942121969 -0.000000000028 -877.474942122 7 8.728593389106e+02 -4.540324875019e+03 1.543296702504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430091. IVT= 213698 IEndB= 213698 NGot= 2818572288 MDV= 2310239210 LenX= 2310239210 LenY= 2310175265 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= 31878 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 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 -24.231635 -18.809784 -18.768191 -10.038664 -9.964517 -9.917841 -9.900548 -9.899261 -9.896855 -9.893258 -9.893120 -9.890010 -9.888581 -9.887860 -9.887249 -9.886764 -9.886096 -9.885998 -9.885911 -1.048145 -1.015807 -0.936009 -0.739276 -0.737244 -0.725540 -0.710936 -0.691860 -0.668875 -0.642627 -0.614254 -0.585678 -0.559412 -0.538206 -0.525049 -0.517702 -0.516478 -0.509192 -0.508140 -0.443214 -0.443061 -0.439660 -0.428416 -0.418296 -0.413215 -0.411003 -0.404328 -0.392535 -0.387876 -0.377789 -0.371571 -0.370180 -0.358036 -0.353699 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15.958487 15.958316 15.957352 3.672725 2.510586 2.858835 1.342970 1.355786 1.359030 1.389832 1.423163 1.461011 1.504422 1.554329 1.608151 1.640897 1.568630 1.387967 1.291641 1.218907 1.248496 1.289225 0.935439 1.651186 0.927049 0.869369 0.941887 2.224363 2.221664 1.009484 1.355669 1.088762 1.223470 1.202961 1.174416 1.462129 1.330415 1.224616 1.908709 1.218538 1.393957 1.671365 1.212200 1.254285 1.195820 1.236638 1.712220 1.149733 1.349381 1.138461 1.182530 1.311998 1.166835 2.016493 1.105167 1.005849 2.466117 2.317038 1.726656 2.428718 2.264695 2.244934 1.558564 1.072171 0.964651 0.986078 0.897431 1.014879 1.070481 1.124247 1.065303 1.081766 1.142034 1.094990 1.207736 1.239408 2.025989 1.478517 0.822514 1.276815 1.067994 1.204294 1.754593 1.376446 1.303320 0.895660 1.357702 1.269287 1.368981 1.082827 1.040784 1.494147 1.179296 1.344189 1.102443 1.101702 1.053581 1.351218 1.480455 1.195365 1.565668 1.566322 1.486868 1.503694 1.661894 1.705864 1.450519 1.367604 1.423313 1.161468 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57.414177 57.415031 57.413838 57.410840 57.406127 57.399522 57.391913 57.385150 57.380125 57.376794 57.372386 57.374030 57.372330 105.854760 105.843189 135.444179 8.728593389106D+02 PT3509.400S Sat Sep 2 18:40:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199133 -0.396086 -0.214375 -0.405021 -0.404560 -0.400798 -0.405049 -0.402823 -0.398651 -0.396369 -0.399960 -0.383665 -0.374949 -0.396877 -0.383126 -0.417568 -0.497818 -0.223333 0.154175 0.204587 0.202642 0.204034 0.201769 0.203698 0.201709 0.202848 0.205328 0.202135 0.203373 0.202496 0.201968 0.201649 0.196882 0.203667 0.203869 0.200174 0.201015 0.195990 0.191011 0.201770 0.199194 0.215799 0.217944 0.218195 0.218582 0.248773 0.248646 0.185280 0.184615 0.376347 0.00000 -9.91784 -9.90055 -9.89926 -9.89686 -9.89326 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41.45188 41.52118 52.96551 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13100 0.86140 1.02000 0.93175 1.20211 1.29046 1.41597 0.42234 0.46625 0.50525 1.13238 0.85936 0.95496 0.89078 0.98801 1.18567 1.26730 0.20465 0.41590 0.51914 1.13255 0.85916 0.97813 0.85283 1.30710 1.05453 1.01235 0.45013 0.21034 0.37380 1.17431 0.81421 0.72338 0.61959 0.85894 0.87766 0.91457 0.04966 0.14273 0.21140 1.17431 0.81421 0.72338 0.61941 0.85927 0.87754 0.91415 0.05004 0.14350 0.21052 1.17431 0.81421 0.72339 0.61940 0.85918 0.87757 0.91430 0.04983 0.14330 0.21060 1.17431 0.81421 0.72336 0.61976 0.85876 0.87773 0.91483 0.04946 0.14230 0.21155 1.17431 0.81421 0.72347 0.61952 0.85859 0.87781 0.91502 0.04912 0.14236 0.21100 1.17431 0.81421 0.72340 0.61939 0.85931 0.87764 0.91429 0.04976 0.14352 0.20846 1.17431 0.81421 0.72337 0.61988 0.85891 0.87776 0.91489 0.04899 0.14307 0.20758 1.17431 0.81421 0.72328 0.62083 0.85749 0.87810 0.91661 0.04749 0.14031 0.21258 1.17431 0.81422 0.72403 0.61814 0.85568 0.87819 0.91777 0.04179 0.13868 0.20935 1.17430 0.81422 0.72286 0.62234 0.85954 0.87863 0.91461 0.04575 0.14049 0.19617 1.17430 0.81425 0.72256 0.62448 0.85375 0.88023 0.91835 0.05850 0.14634 0.19015 1.17428 0.81426 0.72319 0.61990 0.84451 0.88436 0.93223 0.04633 0.11071 0.22653 1.17427 0.81424 0.72693 0.60833 0.85384 0.88483 0.93332 0.04113 0.13232 0.22950 1.17424 0.81418 0.72693 0.63564 0.85350 0.90067 0.93443 0.06804 0.15110 0.22920 1.17454 0.81410 0.75980 0.60194 0.72400 0.82188 0.97694 0.05031 0.10240 0.19002 1.17473 0.81392 0.81085 0.24989 0.85913 0.84974 0.69825 0.10313 0.07876 0.19093 0.51388 0.29174 0.51389 0.29172 0.51393 0.29240 0.51393 0.29240 0.51391 0.29221 0.51391 0.29221 0.51386 0.29149 0.51385 0.29152 0.51382 0.29140 0.51383 0.29139 0.51388 0.29288 0.51388 0.29285 0.51376 0.29244 0.51377 0.29243 0.51361 0.28990 0.51360 0.28991 0.51354 0.28967 0.51355 0.28963 0.51368 0.29509 0.51369 0.29496 0.51331 0.29190 0.51330 0.29195 0.51228 0.27013 0.51220 0.26957 0.51166 0.27204 0.51163 0.27202 0.50596 0.24180 0.50588 0.24203 0.51571 0.29057 0.51571 0.29065 0.47358 0.15134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246516 -0.418145 -0.230939 -0.386448 -0.386326 -0.386083 -0.386254 -0.385405 -0.384296 -0.382983 -0.385205 -0.372155 -0.368914 -0.382907 -0.376292 -0.398722 -0.487943 -0.215914 0.170679 0.194376 0.194386 0.193664 0.193675 0.193877 0.193879 0.194657 0.194634 0.194775 0.194785 0.193238 0.193270 0.193797 0.193806 0.196492 0.196493 0.196786 0.196816 0.191229 0.191350 0.194791 0.194747 0.217585 0.218229 0.216302 0.216352 0.252241 0.252094 0.193727 0.193642 0.375077 0.00000 7.80996806e-01 -1.04780751e+00 2.37323720e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9851 -2.6633 0.0603 3.3222 -171.1318 -125.8260 -115.8176 1.5401 0.1383 0.2940 -33.5400 11.7658 21.7742 1.5401 0.1383 0.2940 884.0139 -1.0986 5.3130 -49.3721 -242.5612 6.4121 4.7841 1.0621 2.2315 2.2634 -40581.7073 -486.8074 -214.5014 1015.0633 23.0109 -53.6957 3.7835 34.8591 1.9882 -6002.1523 -5236.4211 -100.7895 23.3031 16.3142 4.4898 0 -877.4749421 6.096E-9 5.438E-6 -24.9361862,8.7476051,16.1885811,1.1450098,0.1027881,0.2186149 C01 [X(C16H31F1O2)] 0.7809968 -1.0478075 0.0237324 @ 0.000001868 -0.000000903 0.000002472 -0.000013448 0.000007270 0.000002343 -0.000000945 0.000022688 0.000004000 -0.000001437 -0.000003248 0.000001871 0.000000015 0.000002416 -0.000001359 0.000001714 0.000003934 -0.000001183 0.000002343 -0.000003166 0.000002000 -0.000000945 -0.000003442 0.000000741 -0.000002562 0.000003707 -0.000002096 -0.000002856 0.000000764 -0.000003124 0.000000042 -0.000004256 0.000001255 0.000006258 0.000000107 0.000000915 0.000003393 -0.000000796 -0.000000550 -0.000012522 0.000006287 -0.000000385 -0.000000545 0.000007001 0.000001086 0.000005544 0.000001378 0.000000537 -0.000018982 -0.000003694 0.000007084 0.000005572 0.000001839 -0.000001664 0.000022646 -0.000032754 -0.000001802 0.000000322 0.000003922 0.000005270 0.000000113 -0.000003337 0.000003008 -0.000000055 0.000002912 -0.000002748 -0.000000046 -0.000003295 -0.000005631 0.000000357 0.000003565 -0.000003347 -0.000000672 -0.000004085 -0.000005278 0.000000386 -0.000003063 0.000002765 -0.000000722 0.000003544 0.000005224 0.000000157 0.000003558 0.000005054 0.000000349 -0.000002507 0.000004047 0.000000677 0.000002610 -0.000003182 -0.000000289 -0.000004029 -0.000004728 0.000000434 -0.000002206 -0.000004577 0.000000447 0.000004554 -0.000001908 -0.000000152 -0.000003477 0.000004355 -0.000000281 0.000003951 0.000004803 0.000000025 0.000002306 0.000005263 -0.000001330 -0.000003390 0.000003515 0.000000188 0.000004457 -0.000003464 -0.000000788 -0.000002107 -0.000005600 0.000001428 0.000002652 -0.000003474 0.000001723 -0.000004983 -0.000005026 0.000000294 -0.000007395 0.000002804 0.000001839 -0.000000139 0.000005970 -0.000002749 -0.000003159 0.000003091 0.000001484 0.000002515 0.000005310 0.000004508 -0.000004191 -0.000007514 0.000002848 0.000004178 -0.000007562 -0.000000190 -0.000004820 -0.000004410 -0.000004286 0.000004816 -0.000003838 -0.000001174 0.000001509 -0.000000330 243.1684031999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,2,3/CRV:16.3,19.1/rA:50FOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s2s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000151081 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H31FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.1684031999999 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,2,3/CRV:16.3,19.1/rA:50FOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s2s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3883.inp" -scrdir="/scratch/" chk=000151081-Freq.chk nprocshared=12 mem=21GB #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 000151081 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000033 0.000006 0.104239 0.011094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.642145e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.6938877901 252 580 252 76 76 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 50 50 50 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 0 243.1684031999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,2,3/CRV:16.3,19.1/rA:50FOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s2s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 21.626494 0.000000 20.618248 2.321013 0.000000 10.184986 11.456359 10.469148 0.000000 11.509536 10.131375 9.336939 1.545344 0.000000 8.936674 12.713869 11.869821 1.545366 2.582503 0.000000 12.767332 8.883855 7.909489 2.582354 1.545363 3.965613 0.000000 7.602962 14.032217 13.037362 2.582034 3.965366 1.545306 5.164388 0.000000 14.085680 7.549128 6.841456 3.965429 2.582264 5.164767 1.545333 6.511195 0.000000 6.371872 15.296008 14.419851 3.965197 5.164646 2.582143 6.511277 1.545392 7.746909 0.000000 15.349011 6.320127 5.372117 5.164040 3.964979 6.511023 2.581687 7.746074 1.545242 9.077259 0.000000 5.022825 16.608246 15.608046 5.162180 6.509537 3.963768 7.744533 2.580146 9.075838 1.545032 10.326218 0.000000 16.662514 4.968108 4.447334 6.510137 5.163315 7.745818 3.964207 9.076433 2.581051 10.327960 1.545227 11.647994 0.000000 3.832132 17.875947 16.977163 6.508496 7.744586 5.162083 9.075191 3.962699 10.326849 2.579941 11.648183 1.545517 12.907900 0.000000 17.924029 3.788983 2.916908 7.739078 6.504612 9.070964 5.156727 10.321110 3.959529 11.644045 2.575045 12.901251 1.544423 14.218091 0.000000 2.447580 19.181000 18.175703 7.737407 9.070258 6.504307 10.319754 5.155383 11.643283 3.960121 12.901436 2.575250 14.218455 1.547977 15.476458 0.000000 19.219087 2.408818 2.482893 9.054423 7.722629 10.305131 6.488262 11.627501 5.140367 12.887273 3.944066 14.202103 2.559321 15.467214 1.540343 16.774091 0.000000 1.469099 20.421283 19.505729 9.037806 10.289919 7.707417 11.611476 6.471486 12.872181 5.125275 14.187669 3.928244 15.453232 2.545335 16.759249 1.526125 18.012547 0.000000 20.477088 1.407235 1.250115 10.292120 9.036955 11.611416 7.709800 12.874137 6.469131 14.188397 5.128180 15.454276 3.921531 16.764671 2.553464 18.029513 1.515739 19.307232 0.000000 10.243080 11.560710 10.447972 1.110239 2.179990 2.180080 2.810703 2.810428 4.253003 4.252806 5.281531 5.279579 6.689041 6.687366 7.816842 7.814712 9.184195 9.167069 10.353023 0.000000 10.244213 11.560858 10.454640 1.110229 2.179991 2.180053 2.810901 2.810579 4.253112 4.252856 5.282197 5.279968 6.689375 6.687371 7.818214 7.815445 9.184851 9.167095 10.355869 1.775770 0.000000 11.612784 10.190013 9.543541 2.180053 1.110292 2.811032 2.180057 4.253100 2.810826 5.282675 4.252510 6.688897 5.281186 7.824022 6.684002 9.200714 7.801089 10.350164 9.162275 2.535511 3.095523 0.000000 11.613956 10.189996 9.550624 2.180093 1.110302 2.811188 2.180135 4.253337 2.810822 5.282901 4.253132 6.689364 5.281427 7.824213 6.685404 9.201505 7.801678 10.350374 9.165292 3.095558 2.535452 1.775965 0.000000 9.069486 12.760424 12.032790 2.179945 2.810874 1.110269 4.253102 2.180216 5.282541 2.811022 6.689792 4.252121 7.824665 5.280746 9.200230 6.685249 10.363839 7.787898 11.708993 2.535472 3.095471 2.582276 3.134174 0.000000 9.070581 12.760737 12.038717 2.179988 2.811058 1.110277 4.253363 2.180253 5.282811 2.810963 6.690468 4.252418 7.825131 5.280595 9.201553 6.685920 10.364600 7.787765 11.711671 3.095527 2.535371 3.134216 2.582637 1.775991 0.000000 12.814579 9.018271 7.890286 2.810842 2.180028 4.253284 1.110193 5.282309 2.180074 6.690317 2.810614 7.823486 4.252219 9.204286 5.274786 10.378342 6.669129 11.712353 7.794737 3.133670 2.582307 3.095529 2.535620 4.787320 4.446041 0.000000 12.813566 9.018255 7.881736 2.810908 2.180040 4.253211 1.110205 5.282187 2.180056 6.690171 2.809707 7.823145 4.251887 9.204157 5.273010 10.377693 6.668406 11.712201 7.791178 2.582154 3.134080 2.535443 3.095601 4.445666 4.787493 1.775712 0.000000 7.681066 14.117158 13.020028 2.810405 4.252726 2.179888 5.281968 1.110185 6.689864 2.180188 7.824554 2.808198 9.205226 4.250507 10.379194 5.271172 11.728459 6.651231 12.922513 2.581635 3.133633 4.445405 4.787245 2.535437 3.095589 5.460707 5.163789 0.000000 7.682385 14.117405 13.025445 2.810369 4.252821 2.179885 5.282122 1.110172 6.690045 2.180151 7.825081 2.808649 9.205587 4.250363 10.380319 5.272042 11.729096 6.651117 12.924894 3.133305 2.581770 4.787113 4.445781 3.095553 2.535550 5.164077 5.460747 1.775816 0.000000 14.169402 7.628458 7.121777 4.252532 2.810112 5.281957 2.179825 6.689620 1.110308 7.825288 2.180338 9.204591 2.810210 10.385747 4.248684 11.744438 5.258318 12.919581 6.643949 4.445335 4.786831 2.581445 3.133088 5.163721 5.460712 3.095419 2.535602 6.813406 7.041117 0.000000 14.171171 7.627551 7.130031 4.253094 2.810953 5.282926 2.179889 6.690463 1.110317 7.826337 2.180468 9.205686 2.809842 10.386790 4.249785 11.745845 5.258315 12.920649 6.647067 4.787237 4.445492 3.134457 2.582347 5.461729 5.164984 2.535038 3.095459 7.041749 6.814169 1.776130 0.000000 6.557753 15.335354 14.559458 4.252949 5.282910 2.810848 6.690627 2.179958 7.826422 1.110220 9.207088 2.180599 10.387921 2.808926 11.746362 4.251141 12.935235 5.244780 14.270884 4.787104 4.445352 5.461924 5.165197 3.134596 2.582560 6.814562 7.042109 3.095529 2.535135 7.947462 7.747544 0.000000 6.556752 15.334639 14.554230 4.252652 5.282345 2.810375 6.690115 2.179909 7.825778 1.110210 9.206221 2.180534 10.387112 2.809554 11.744934 4.250621 12.934170 5.245378 14.268281 4.445341 4.786881 5.164392 5.461379 2.582116 3.133755 7.041758 6.814046 2.535491 3.095461 7.745837 7.947952 1.776240 0.000000 15.388753 6.507166 5.342869 5.282266 4.253050 6.690543 2.810299 7.825528 2.180104 9.206978 1.109952 10.385945 2.179902 11.749500 2.803092 12.948752 4.234460 14.270813 5.254292 5.460235 5.164497 4.787062 4.446516 7.041871 6.815213 2.582191 3.132445 7.946455 7.746266 3.095760 2.536206 9.298140 9.465246 0.000000 15.387561 6.507736 5.331734 5.282277 4.252737 6.690093 2.810737 7.825257 2.180080 9.206432 1.109964 10.385418 2.179864 11.748940 2.801150 12.947914 4.233947 14.270219 5.249991 5.163823 5.461534 4.444883 4.787342 6.813634 7.042088 3.134603 2.581669 7.745457 7.947087 2.535532 3.095842 9.465561 9.296517 1.775409 0.000000 5.139893 16.680770 15.594464 5.281059 6.689164 4.252189 7.824299 2.810000 9.205559 2.180424 10.386045 1.109817 11.749329 2.179685 12.948566 2.799741 14.285575 4.217216 15.495376 5.162471 5.459989 6.813242 7.041512 4.445023 4.787183 7.946079 7.744625 2.580837 3.133545 9.295468 9.464704 3.096194 2.535836 10.478329 10.326293 0.000000 5.141769 16.680834 15.598596 5.280635 6.689106 4.252104 7.824074 2.809387 9.205558 2.180421 10.386152 1.109803 11.749472 2.179635 12.949201 2.801065 14.285953 4.217255 15.497118 5.458660 5.162440 7.041010 6.814043 4.786838 4.445826 7.744746 7.945218 3.131805 2.580671 9.463636 9.296638 2.536493 3.096138 10.326934 10.477967 1.775725 0.000000 16.730687 5.090222 4.870122 6.686316 5.278101 7.821634 4.249462 9.202645 2.806842 10.384096 2.178785 11.745947 1.110438 12.952302 2.183077 14.298751 2.790700 15.489982 4.206130 6.810694 7.038347 5.159811 5.456656 7.742087 7.943311 4.784343 4.442788 9.293001 9.461258 2.578366 3.130019 10.476475 10.324203 3.094577 2.534765 11.817435 11.950159 0.000000 16.733514 5.087657 4.879715 6.687785 5.280174 7.823868 4.250356 9.204475 2.808557 10.386440 2.178861 11.748079 1.110437 12.954674 2.183429 14.301213 2.789732 15.492396 4.209281 7.039427 6.811451 5.459649 5.162176 7.945885 7.744813 4.442529 4.784845 9.462688 9.294482 3.133404 2.579829 10.327372 10.478519 2.533530 3.094608 11.952117 11.819362 1.776830 0.000000 4.133905 17.906587 17.089163 6.685045 7.820975 5.277225 9.201915 4.248012 10.383624 2.805660 11.746552 2.178737 12.952801 1.110121 14.298444 2.187218 15.503862 2.780431 16.829953 6.809220 7.036704 7.742045 7.943079 5.159769 5.456371 9.460440 9.292332 4.441173 4.782577 10.323490 10.476095 3.129329 2.577653 11.950582 11.817391 2.533924 3.094043 12.901856 13.026043 0.000000 4.134671 17.907940 17.093962 6.685707 7.822216 5.278439 9.202808 4.248394 10.384915 2.806887 11.747780 2.178740 12.954222 1.110138 14.300180 2.187397 15.505503 2.779356 16.832745 7.037332 6.809032 7.944804 7.743488 5.458689 5.160852 9.292786 9.461187 4.783051 4.440222 10.476682 10.325834 2.578294 3.132369 11.818980 11.951242 3.094092 2.532789 13.025007 12.905661 1.776942 0.000000 17.965712 4.086849 2.854201 7.826003 6.691768 9.208390 5.282306 10.388465 4.255072 11.753188 2.810938 12.956723 2.184598 14.308955 1.106935 15.523553 2.175150 16.837434 2.790921 7.945252 7.747237 7.042981 6.818574 9.466476 9.301023 5.164938 5.457756 10.478276 10.329000 4.789266 4.451383 11.826130 11.956373 2.582759 3.129133 13.029758 12.909661 3.100221 2.544654 14.473945 14.366912 0.000000 17.964333 4.088587 2.838003 7.826030 6.691092 9.207530 5.282894 10.388111 4.254713 11.752197 2.812225 12.956050 2.184673 14.307914 1.106884 15.522541 2.175039 16.836338 2.785299 7.745881 7.947898 6.815090 7.043668 9.297809 9.466924 5.461788 5.163728 10.327515 10.479955 4.448205 4.789918 11.956801 11.822994 3.134123 2.582062 12.908349 13.030267 2.543165 3.100505 14.363842 14.474632 1.767630 0.000000 2.675683 19.254457 18.178836 7.828119 9.210452 6.694254 10.390637 5.285242 11.755210 4.258297 12.960430 2.815900 14.312264 2.187976 15.527371 1.106980 16.855714 2.158282 18.077108 7.948353 7.748244 9.469635 9.302445 7.046810 6.820069 10.330547 10.481396 5.462270 5.166479 11.958627 11.827366 4.452619 4.793343 12.912732 13.033506 3.135974 2.585811 14.477186 14.370045 3.103642 2.544230 15.495450 15.595691 0.000000 2.673549 19.254305 18.175708 7.828796 9.210393 6.694199 10.391081 5.286184 11.755115 4.258175 12.960549 2.817136 14.312053 2.187883 15.527000 1.106998 16.855300 2.158164 18.075725 7.748193 7.950870 9.300663 9.470343 6.818081 7.047389 10.483284 10.330345 5.166561 5.465575 11.825293 11.959915 4.793690 4.450306 13.034877 12.912011 2.585727 3.140192 14.367235 14.479413 2.542711 3.103704 15.596261 15.494064 1.780331 0.000000 19.311722 2.616986 3.178722 9.213406 7.831901 10.394812 6.696709 11.758448 5.288373 12.965193 4.260431 14.315190 2.817572 15.537349 2.197546 16.875282 1.107935 18.077284 2.133408 9.471691 9.304567 7.952825 7.752837 10.486007 10.335473 6.821687 7.048061 11.961527 11.829771 5.466497 5.170492 12.918033 13.038305 4.454097 4.793803 14.483124 14.374446 3.140405 2.590674 15.595880 15.496324 2.552177 3.104621 16.935865 17.028171 0.000000 19.304653 2.625448 3.171657 9.208094 7.825296 10.387977 6.692211 11.752602 5.282171 12.958199 4.257223 14.308926 2.812181 15.530281 2.196913 16.868620 1.108079 18.070146 2.132671 9.300736 9.467184 7.745545 7.944498 10.327814 10.478170 7.044503 6.819318 11.824919 11.956424 5.164111 5.457345 13.031037 12.909927 4.791452 4.454090 14.368969 14.477322 2.585772 3.130720 15.487579 15.589603 3.104375 2.555168 17.021986 16.929413 1.763212 0.000000 2.075230 20.522487 19.676009 9.233898 10.420671 7.857289 11.780719 6.714850 12.991411 5.312934 14.339733 4.274474 15.564796 2.840071 16.899745 2.194921 18.118474 1.106543 19.437739 9.490403 9.318658 10.517367 10.362838 7.985319 7.780247 11.847259 11.982662 7.063822 6.831222 13.068233 12.945153 5.197766 5.500317 14.395017 14.506079 4.803519 4.454901 15.626111 15.524956 3.177460 2.619638 16.954801 17.048011 2.521505 3.096466 18.115629 18.196329 0.000000 2.075218 20.519922 19.670989 9.232408 10.418231 7.854877 11.778957 6.713692 12.988924 5.310525 14.337628 4.273774 15.562191 2.837896 16.897149 2.194836 18.115667 1.106544 19.434146 9.318509 9.489047 10.360111 10.513981 7.777865 7.981272 11.981132 11.846375 6.831967 7.062701 12.941541 13.066020 5.495375 5.195802 14.504622 14.392962 4.456365 4.803041 15.519898 15.625551 2.618297 3.172354 17.046544 16.951274 3.096583 2.522803 18.201001 18.105651 1.812702 0.000000 22.431207 0.995957 2.389557 12.247721 10.965393 13.545421 9.666463 14.829060 8.387121 16.125856 7.086692 17.408763 5.813611 18.704503 4.516233 19.983836 3.274692 21.248800 1.970800 12.314133 12.315835 11.052768 11.054470 13.616026 13.617735 9.752669 9.750717 14.883584 14.885105 8.501890 8.503128 16.186993 16.185132 7.203210 7.201337 17.455975 17.457066 5.980532 5.980731 18.753243 18.755488 4.689619 4.688195 20.036680 20.035760 3.533672 3.538620 21.365851 21.362634 0.000000 C16H31FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.1684031999999 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,2,3/CRV:16.3,19.1/rA:50FOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s2s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5968106 0.0375746 0.0373173 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= 15576 NPrTT= 76737 LenC2= 10124 LenP2D= 31202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.06D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 207 207 208 209 213 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -876.957160452223 -877.139877868395 -0.182717416172 -877.303596116606 -0.163718248211 -875.836122519982 1.467473596624 -877.305472827518 -1.469350307536 -877.472775265872 -0.167302438354 -877.473481326744 -0.000706060872 -877.474397678833 -0.000916352089 -877.474425152891 -0.000027474059 -877.474943191596 -0.000518038704 -877.474940163317 0.000003028279 -877.474943616186 -0.000003452869 -877.474943723189 -0.000000107003 -877.474943735511 -0.000000012322 -877.474943737123 -0.000000001612 -877.474943737136 -0.000000000013 -877.474943737135 0.000000000001 -877.474943737 17 8.728593338674e+02 -4.540324864014e+03 1.543296698620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430519. IVT= 214126 IEndB= 214126 NGot= 2818572288 MDV= 2310238782 LenX= 2310238782 LenY= 2310174837 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516231064. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.68D+02 4.20D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 6.02D+01 1.89D+00. 150 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.44D-01 6.06D-02. 149 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 9.98D-05 1.27D-03. 57 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.13D-09 8.87D-06. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.18D-13 6.42D-08. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.38D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 661 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.184 -0.752 159.573 0.016 -0.023 138.515 280.417 -6.799 290.429 0.054 -0.329 246.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2493.800S Sat Sep 2 18:44:08 2017 -24.23164 -18.80978 -18.76819 -10.03866 -9.96452 -9.91784 -9.90055 -9.89926 -9.89685 -9.89326 -9.89312 -9.89001 -9.88858 -9.88786 -9.88725 -9.88676 -9.88610 -9.88600 -9.88591 -1.04814 -1.01581 -0.93601 -0.73928 -0.73724 -0.72554 -0.71094 -0.69186 -0.66888 -0.64263 -0.61425 -0.58568 -0.55941 -0.53821 -0.52505 -0.51770 -0.51648 -0.50919 -0.50814 -0.44321 -0.44306 -0.43966 -0.42842 -0.41830 -0.41321 -0.41100 -0.40433 -0.39253 -0.38788 -0.37779 -0.37157 -0.37018 -0.35804 -0.35370 -0.35239 -0.33958 -0.33452 -0.33149 -0.32267 -0.31686 -0.31412 -0.30165 -0.30026 -0.29056 -0.29033 -0.28941 -0.28283 -0.28226 -0.27795 -0.27716 -0.27548 -0.27357 -0.27210 -0.27116 -0.26863 -0.25057 -0.23375 -0.05135 0.03618 0.03806 0.07859 0.08044 0.08395 0.08462 0.08515 0.08984 0.10185 0.10834 0.11169 0.12469 0.12829 0.13106 0.13756 0.13877 0.14536 0.14826 0.15083 0.15140 0.15488 0.16180 0.16447 0.16646 0.16861 0.17990 0.18048 0.18564 0.18713 0.18830 0.19331 0.19386 0.19531 0.19794 0.19831 0.19838 0.20885 0.21043 0.22501 0.22652 0.22774 0.22893 0.23423 0.23936 0.24210 0.24383 0.25378 0.25902 0.27567 0.27648 0.27954 0.28458 0.28934 0.29947 0.30165 0.30537 0.30763 0.30917 0.31147 0.31493 0.32995 0.33269 0.33728 0.34542 0.36044 0.36309 0.36605 0.37344 0.38496 0.38762 0.38981 0.39038 0.40449 0.42249 0.42270 0.43561 0.44218 0.45893 0.45966 0.46666 0.47003 0.47907 0.49499 0.49826 0.50150 0.50846 0.51430 0.52312 0.53393 0.54382 0.54722 0.55451 0.55717 0.58093 0.60984 0.63290 0.65114 0.65534 0.72083 0.74137 0.78535 0.80416 0.82186 0.83600 0.84092 0.85932 0.87031 0.88873 0.90255 0.91634 0.93394 0.93627 0.95256 0.95490 0.95947 0.97328 0.97586 0.97808 0.98443 0.99153 0.99587 1.00408 1.01576 1.02468 1.02526 1.02812 1.04762 1.06954 1.09229 1.10467 1.10640 1.11653 1.11796 1.14480 1.14860 1.15163 1.16359 1.16446 1.17187 1.17424 1.18165 1.18182 1.18215 1.20248 1.24156 1.25987 1.29625 1.35356 1.36142 1.40716 1.46177 1.52031 1.56251 1.57790 1.67746 1.87083 22.39044 22.46262 22.50767 22.53691 22.56000 22.58011 22.59985 22.61945 22.63713 22.65173 22.66410 22.67439 22.68395 22.69063 22.69296 22.69348 41.45188 41.52118 52.96551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246516 -0.418144 -0.230940 -0.386448 -0.386327 -0.386084 -0.386254 -0.385405 -0.384297 -0.382983 -0.385206 -0.372156 -0.368917 -0.382908 -0.376293 -0.398724 -0.487941 -0.215914 0.170679 0.194378 0.194384 0.193662 0.193677 0.193875 0.193881 0.194655 0.194636 0.194777 0.194784 0.193237 0.193272 0.193799 0.193804 0.196491 0.196495 0.196788 0.196815 0.191227 0.191353 0.194790 0.194749 0.217584 0.218231 0.216301 0.216354 0.252240 0.252094 0.193725 0.193644 0.375077 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 F O O C C C C C C C C C C C C C C C C -0.246516 -0.043068 -0.230940 0.002314 0.001012 0.001672 0.003037 0.004155 0.002212 0.004620 0.007781 0.021446 0.013663 0.006631 0.059522 0.033932 0.016394 0.171455 0.170679 0.00000 7.82334435e-01 -1.04707471e+00 2.82499220e-03 2.50184427e+02 -7.51565187e-01 1.59573421e+02 1.55890650e-02 -2.28819344e-02 1.38514764e+02 -2.5618 -0.0020 0.0003 0.0006 5.9400 11.7432 14.0732 15.3760 28.5299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0227 14.6819 27.8478 33.0796 41.0718 51.4537 56.1548 75.9276 78.9247 79.4380 99.6615 106.1386 115.4103 124.1618 128.8783 131.7500 146.3182 152.0268 162.1795 164.6039 184.0075 226.5357 251.4461 310.3242 339.9682 382.1028 425.2904 447.1110 485.2257 498.6065 500.1125 513.7508 588.5002 634.9075 723.0311 723.7613 725.0043 730.2312 741.7749 760.0670 783.4486 812.1494 846.4498 856.5615 886.0907 927.9915 928.4688 970.2024 974.7459 979.7376 998.3429 1007.8975 1010.9806 1023.6531 1036.8942 1043.3063 1048.3781 1067.9144 1072.1822 1079.8717 1080.7501 1083.1906 1083.7086 1095.9805 1113.9595 1117.2902 1147.0390 1185.4264 1196.9289 1202.2296 1217.8870 1222.3512 1234.8442 1242.9011 1249.3959 1261.7053 1266.8937 1275.1797 1280.3242 1281.9126 1285.7118 1288.5503 1290.5097 1297.0197 1298.5885 1302.6846 1303.1727 1304.8086 1323.1782 1338.9476 1351.1682 1355.1979 1357.9212 1358.8554 1360.3068 1372.6475 1382.6810 1438.0727 1460.7314 1460.8440 1462.9822 1463.2759 1465.3244 1465.8801 1469.4335 1471.8021 1473.8000 1478.4512 1483.0052 1486.9995 1489.9439 1491.7525 1669.5324 2950.1702 2950.2845 2951.3701 2952.0778 2953.0615 2954.2363 2955.9863 2958.4852 2962.5094 2966.2141 2968.4403 2983.3110 2985.5184 2986.7508 2988.4681 2992.1576 2993.1030 2996.4014 2996.6823 3000.7444 3002.6061 3011.5266 3021.0258 3028.8558 3032.9394 3039.1878 3044.4740 3049.0212 3062.5997 3078.5133 3512.8111 6.1424 6.2210 4.9625 3.9036 5.3281 4.0031 1.7541 1.7923 2.7357 4.9257 1.7266 2.6439 6.0105 1.7893 4.8467 2.3917 1.8874 2.1984 1.9894 2.0833 4.4490 5.4949 4.1403 4.1261 4.4493 3.6604 4.1103 3.3181 3.6145 2.9764 1.7836 3.1378 4.6616 1.3311 1.0587 1.0622 1.0794 1.0998 1.1273 1.1558 1.1845 1.2247 1.2623 4.8561 1.2766 8.3033 1.2648 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1.3314 0.5009 67.6999 0.4110 0.3203 7.3261 3.0013 68.9369 0.0911 7.6193 99.0343 0.0730 8.2759 68.4756 0.7060 58.3559 0.3619 0.3191 1.2093 1.7954 7.4245 12.9470 0.5526 0.8752 0.0049 50.6664 0.0355 1.1447 0.0267 2.5141 0.0015 5.7498 0.4581 2.6860 0.3744 0.0368 0.8637 13.6529 0.3360 0.1055 0.1543 0.0142 0.0674 0.0186 6.4142 12.4954 7.1763 6.0499 0.0155 1.2455 1.6885 0.7687 30.6090 16.9470 27.7175 0.0283 0.0367 0.0499 0.0598 0.0320 0.2518 0.5963 0.0703 0.3798 1.5404 0.9596 1.5448 14.5099 38.7995 208.1927 0.0347 0.0814 1.1195 0.9012 4.2531 0.0988 3.1216 0.0852 0.6893 32.7479 322.4710 0.1821 0.0705 5.2890 1.1701 0.0728 1.1759 40.3588 2.7529 92.2715 0.0016 2.9743 0.1249 8.0981 2.7006 0.0479 248.0329 82.1275 93.5929 102.7333 17.7781 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.23 -0.07 0.03 0.20 -0.08 -0.08 0.15 -0.01 0.00 -0.18 0.05 0.00 -0.18 0.05 -0.01 -0.16 0.05 -0.01 -0.17 0.05 0.01 -0.13 0.04 0.01 -0.14 0.04 -0.01 -0.09 0.03 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