Gaussian 09 GINC-KIMIK2062 CBGUSER 000099485 EM64L-G09RevD.01 28-Jun-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 227.1336609999999 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)/CRV:16.1,17.4/rA:44P4O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7s12;s8;s9s14;s10;s11s16;s3;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4573.inp" -scrdir="/scratch/" chk=000099485.chk nprocshared=4 mem=3GB #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 000099485 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 31 16 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 30.9737634 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 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 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 (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 1 1 1 1 3 3 3 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 14 14 14 15 15 16 16 16 17 17 2 3 4 5 6 7 18 8 9 19 10 11 20 12 21 22 13 23 24 14 25 26 15 27 28 16 29 30 17 31 32 13 33 34 35 36 15 37 38 39 40 17 41 42 43 44 1.4886 1.799 1.799 1.7991 1.5227 1.5212 1.097 1.5227 1.5213 1.097 1.5226 1.5213 1.0957 1.5254 1.0755 1.0976 1.521 1.094 1.0912 1.5255 1.0957 1.0906 1.5209 1.0939 1.0964 1.5253 1.0952 1.092 1.5211 1.0891 1.0959 1.5279 1.0954 1.0957 1.0965 1.0945 1.5279 1.0951 1.0959 1.0965 1.0943 1.5279 1.0953 1.096 1.0966 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 8 8 9 1 1 1 10 10 11 3 3 3 12 12 21 3 3 3 13 13 23 4 4 4 14 14 25 4 4 4 15 15 27 5 5 5 16 16 29 5 5 5 17 17 31 6 6 6 13 13 33 7 7 7 12 12 35 8 8 8 15 15 37 9 9 9 14 14 39 10 10 10 17 17 41 11 11 11 16 16 43 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 3 4 5 4 5 5 6 7 18 7 18 18 8 9 19 9 19 19 10 11 20 11 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 111.8199 114.1122 114.1075 104.726 104.7219 106.4853 113.6396 113.6389 108.6152 102.5508 108.7562 109.4234 113.6409 113.6336 108.8549 102.5464 108.7092 109.2085 113.6443 113.6324 109.6962 102.5505 109.7718 107.1721 105.1919 119.3334 108.9644 109.727 109.6868 103.7889 103.934 112.3181 112.9743 111.7824 108.3641 107.4559 105.1963 111.0752 112.5496 110.3675 109.5449 108.0962 103.9362 112.5102 110.5823 111.8953 110.3006 107.6337 105.1965 111.4933 112.3458 109.0631 107.3905 111.0524 103.9303 113.5919 110.8764 109.8705 110.4909 108.0541 106.2794 110.6155 111.2234 110.9966 110.4303 107.3421 105.7169 109.9961 111.9858 109.5519 112.1302 107.4612 106.2748 110.7143 111.0133 111.4462 110.1044 107.3336 105.7189 110.0351 111.8734 109.5904 112.1189 107.5078 106.2825 110.7633 111.1281 111.4282 110.0559 107.2322 105.7121 110.1188 111.8494 109.5656 112.0939 107.5069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 10 10 10 41 41 41 42 42 42 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 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 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 7 18 6 7 18 6 7 18 8 9 19 8 9 19 8 9 19 10 11 20 10 11 20 10 11 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 15 37 38 15 37 38 15 37 38 14 39 40 14 39 40 14 39 40 17 41 42 17 41 42 17 41 42 16 43 44 16 43 44 16 43 44 7 35 36 7 35 36 7 35 36 9 39 40 9 39 40 9 39 40 11 43 44 11 43 44 11 43 44 55.9287 172.7059 -65.2565 -179.9997 -63.2225 58.8151 -68.1344 48.6428 170.6804 -57.4079 59.3609 -178.7061 179.9976 -63.2336 58.6994 69.3999 -173.8313 -51.8983 -62.5885 54.187 174.1165 60.0002 176.7758 -63.2947 170.6008 -72.6236 47.3059 158.9828 35.3551 -83.4736 35.8993 -87.7283 153.4429 -79.9109 156.4615 37.6327 -163.4859 75.5073 -46.2436 -40.4019 -161.4087 76.8404 74.9256 -46.0812 -167.832 158.9732 39.5549 -81.8076 35.8983 -83.52 155.1174 -79.6472 160.9346 39.572 -163.482 75.2699 -45.121 -40.4021 -161.6503 77.9588 74.7815 -46.4666 -166.8576 158.9801 40.9004 -84.4995 35.9022 -82.1775 152.4225 -77.7663 164.154 38.7541 -163.4881 77.1413 -44.7631 -40.4022 -159.7728 78.3228 75.1618 -44.2088 -166.1132 -17.8057 -138.3813 102.4271 111.7368 -8.8388 -128.0304 -134.8585 104.5659 -14.6257 29.6195 -88.5684 152.0076 150.9848 32.7969 -86.6272 -90.7843 151.0278 31.6038 -17.8058 -138.9781 101.9125 102.0827 -19.0896 -138.199 -139.0108 99.8168 -19.2926 29.6215 -88.6331 151.9308 151.2799 33.0254 -86.4107 -88.9332 152.8122 33.3762 -17.8081 -138.9912 101.9201 101.8988 -19.2844 -138.373 -137.6703 101.1465 -17.9421 29.6181 -88.6465 151.8782 151.4949 33.2303 -86.245 -89.3711 152.3643 32.889 -7.285 111.199 -129.5807 113.0443 -128.4717 -9.2514 -128.0303 -9.5462 109.6741 -7.2871 111.2638 -129.4391 113.4146 -128.0346 -8.7375 -127.5954 -9.0446 110.2525 -7.285 111.348 -129.3884 113.4708 -127.8962 -8.6325 -127.7088 -9.0758 110.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 12880 NPrTT= 62565 LenC2= 12031 LenP2D= 38156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00071 0.00081 0.00275 0.00447 0.00485 0.00568 0.00588 0.00806 0.02072 0.02141 0.02161 0.02173 0.02207 0.02255 0.03756 0.04164 0.04239 0.04264 0.04342 0.04412 0.04447 0.04453 0.04564 0.04601 0.04677 0.04775 0.05023 0.05055 0.05098 0.05136 0.05198 0.05266 0.05462 0.05516 0.05598 0.05703 0.05713 0.05758 0.05784 0.05875 0.05898 0.06204 0.06282 0.06329 0.06540 0.06714 0.06827 0.06901 0.06952 0.07081 0.07097 0.07143 0.07255 0.07285 0.07325 0.07369 0.07461 0.07744 0.07880 0.08745 0.08821 0.08965 0.09454 0.09587 0.09922 0.11211 0.11274 0.11341 0.13554 0.13957 0.14089 0.16883 0.17837 0.19323 0.19792 0.20253 0.20413 0.20640 0.20899 0.23753 0.25588 0.26987 0.27115 0.27335 0.27755 0.27891 0.28014 0.28473 0.28989 0.29187 0.29408 0.29557 0.30061 0.30146 0.30517 0.31601 0.32858 0.33934 0.34018 0.34029 0.34073 0.34076 0.34107 0.34118 0.34141 0.34158 0.34172 0.34187 0.34193 0.34209 0.34226 0.34258 0.34272 0.34306 0.34353 0.34373 0.34457 0.34618 0.34667 0.34736 0.34832 0.34925 0.35770 0.37659 0.64751 RFO step: Lambda=-1.71886076D-08. 1 2 0.00103026 0.00000090 0.00000067 0.00000020 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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1.84904 1.91447 1.93345 1.93709 1.94896 1.88127 1.79446 1.97355 1.92254 1.97803 1.90602 1.88761 1.84935 1.90942 1.94245 1.92378 1.95568 1.88320 1.79168 1.97442 1.91291 1.97228 1.92197 1.88908 1.85164 1.92451 1.95186 1.92651 1.94359 1.86676 1.82211 1.90946 1.96706 1.92444 1.96553 1.87522 1.84049 1.91779 1.95929 1.91293 1.96029 1.87323 1.80124 1.91631 1.96799 1.92858 1.96977 1.87974 1.84591 1.91759 1.95747 1.92094 1.95153 1.87097 1.81577 1.91362 1.96578 1.92635 1.96574 1.87664 0.82227 2.95715 -1.23875 2.97100 -1.17730 0.90998 -1.33609 0.79880 2.88608 -0.58891 1.47779 -2.69672 -2.74038 -0.67368 1.43500 1.53910 -2.67739 -0.56871 -0.84078 1.20362 -2.97680 1.32822 -2.91057 -0.80779 -2.97735 -0.93296 1.16982 2.71871 0.63393 -1.42837 0.46849 -1.61629 2.60460 -1.54534 2.65306 0.59076 -2.93506 1.22030 -0.89946 -0.71802 -2.84585 1.31758 1.29801 -0.82983 -2.94958 2.43995 0.34804 -1.72667 0.27797 -1.81394 2.39454 -1.77809 2.41318 0.33848 -2.75829 1.38553 -0.72870 -0.62924 -2.76860 1.40036 1.44299 -0.69638 -2.81061 2.52848 0.45483 -1.62462 0.39914 -1.67452 2.52923 -1.65066 2.55887 0.47942 -2.81337 1.33875 -0.77107 -0.68615 -2.81721 1.35615 1.38306 -0.74801 -2.85783 -0.03886 -2.12506 2.08340 2.05044 -0.03576 -2.11049 -2.15132 2.04566 -0.02907 0.68898 -1.37056 2.82760 2.82057 0.76104 -1.32399 -1.36028 2.86337 0.77835 0.17823 -1.88197 2.31806 2.25528 0.19508 -1.88807 -1.92831 2.29468 0.21153 0.74045 -1.31596 2.87118 2.87679 0.82038 -1.27567 -1.30093 2.92585 0.82980 0.03851 -2.03409 2.17008 2.10265 0.03005 -2.04896 -2.08310 2.12748 0.04847 0.71183 -1.34851 2.84583 2.84434 0.78400 -1.30484 -1.32400 2.89884 0.81001 -0.40357 1.64567 -2.54320 1.68132 -2.55262 -0.45830 -2.53112 -0.48188 1.61244 -0.56788 1.47990 -2.69742 1.49558 -2.73982 -0.63396 -2.70708 -0.65929 1.44657 -0.46338 1.58818 -2.59741 1.60701 -2.62463 -0.52703 -2.59875 -0.54720 1.55040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.006293 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.022912e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 3 3 3 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 14 14 14 15 15 16 16 16 17 17 2 3 4 5 6 7 18 8 9 19 10 11 20 12 21 22 13 23 24 14 25 26 15 27 28 16 29 30 17 31 32 13 33 34 35 36 15 37 38 39 40 17 41 42 43 44 1.6256 1.8991 1.9102 1.904 1.5569 1.5488 1.1085 1.5651 1.5532 1.1086 1.5615 1.5525 1.1083 1.5692 1.1038 1.1022 1.5505 1.1053 1.1081 1.5655 1.106 1.1041 1.5477 1.1051 1.1088 1.5676 1.106 1.1049 1.5477 1.1045 1.1076 1.5611 1.1055 1.1043 1.1068 1.1048 1.5522 1.1058 1.1046 1.1078 1.105 1.5561 1.1052 1.1046 1.1076 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 8 8 9 1 1 1 10 10 11 3 3 3 12 12 21 3 3 3 13 13 23 4 4 4 14 14 25 4 4 4 15 15 27 5 5 5 16 16 29 5 5 5 17 17 31 6 6 6 13 13 33 7 7 7 12 12 35 8 8 8 15 15 37 9 9 9 14 14 39 10 10 10 17 17 41 11 11 11 16 16 43 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 3 4 5 4 5 5 6 7 18 7 18 18 8 9 19 9 19 19 10 11 20 11 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 112.5345 112.2849 111.5181 106.0186 108.1932 105.8946 113.8946 117.0041 104.33 104.5806 108.4694 108.2881 111.2382 114.1564 106.5973 104.8566 110.703 109.3343 112.3082 112.4903 107.6949 104.1632 110.8965 109.2816 105.1672 110.89 110.8632 110.4965 112.9454 106.5593 102.0717 113.3666 110.7233 113.0575 109.6291 107.9198 105.9425 109.6888 110.7813 110.9868 111.6679 107.7877 102.8125 113.0765 110.1528 113.3325 109.2094 108.152 105.9603 109.4026 111.2953 110.2258 112.0502 107.8977 102.6566 113.1267 109.5997 113.0054 110.1189 108.2367 106.0887 110.2653 111.8362 110.3746 111.3654 106.9578 104.3928 109.4051 112.706 110.2628 112.6174 107.4441 105.453 109.8818 112.2581 109.6057 112.3132 107.3278 103.2064 109.7954 112.7576 110.499 112.8592 107.7005 105.7632 109.8709 112.1541 110.0627 111.8143 107.1975 104.0358 109.6431 112.6314 110.3719 112.6285 107.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 10 10 10 41 41 41 42 42 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 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 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 7 18 6 7 18 6 7 18 8 9 19 8 9 19 8 9 19 10 11 20 10 11 20 10 11 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 15 37 38 15 37 38 15 37 38 14 39 40 14 39 40 14 39 40 17 41 42 17 41 42 17 41 42 16 43 44 16 43 44 16 43 44 7 35 36 7 35 36 7 35 36 9 39 40 9 39 40 9 39 40 11 43 44 11 43 44 11 43 47.1744 169.5052 -70.9116 170.2856 -67.3836 52.1996 -76.4933 45.8375 165.4207 -33.7434 84.6674 -154.5147 -157.012 -38.6012 82.2167 88.185 -153.4042 -32.5863 -48.1577 68.9793 -170.5412 76.1203 -166.7428 -46.2632 -170.5761 -53.4392 67.0404 155.7047 36.2475 -81.912 26.7736 -92.6836 149.157 -88.613 151.9298 33.7703 -168.1495 69.9333 -51.5211 -41.114 -163.0312 75.5145 74.3993 -47.5179 -168.9723 139.8282 19.972 -98.8984 15.9571 -103.8991 137.2304 -101.8456 138.2982 19.4277 -158.0565 79.3685 -41.768 -36.0702 -158.6452 80.2183 82.6599 -39.9151 -161.0516 144.8698 26.0562 -93.0866 22.866 -95.9477 144.9096 -94.5785 146.6079 27.4651 -161.195 76.7009 -44.1828 -39.3115 -161.4157 77.7007 79.2437 -42.8604 -163.7441 -2.1405 -121.662 119.4634 117.5785 -1.943 -120.8176 -123.1685 117.31 -1.5646 39.5041 -78.4965 162.0362 161.6333 43.6327 -75.8346 -77.9127 164.0867 44.6194 10.1798 -107.8653 132.7794 129.1832 11.1381 -108.2172 -110.5202 131.4348 12.0795 42.4228 -75.4013 164.5058 164.8254 47.0014 -73.0916 -74.5389 167.6371 47.5441 2.2091 -116.5443 124.3383 120.4774 1.724 -117.3934 -119.3507 121.8959 2.7785 40.7843 -77.2648 163.0539 162.9707 44.9216 -74.7597 -75.8571 166.0938 46.4125 -23.1944 94.2171 -145.7844 96.2555 -146.333 -26.3345 -145.0995 -27.688 92.3104 -32.5164 84.8134 -154.5312 85.714 -156.9562 -36.3007 -155.0807 -37.7509 82.9045 -26.5508 90.995 -148.8222 92.0754 -150.3789 -30.1961 -148.8975 -31.3517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.1336609999999 AuxInfo=1/0/N:12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)/CRV:16.1,17.4/rA:44P4O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7s12;s8;s9s14;s10;s11s16;s3;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488617 0.000000 1.798959 2.728182 0.000000 1.799026 2.764161 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2.829439 1.108117 5.380950 4.494478 3.539529 4.348160 2.838061 2.187759 6.407935 5.856785 4.803756 4.969353 3.092206 3.617982 2.245401 2.959235 3.889279 1.789796 0.000000 2.772091 2.534458 4.452772 2.199799 3.759481 5.483685 5.463503 1.105992 3.089686 4.807997 3.467628 6.855524 6.772749 2.216846 3.301253 5.431431 4.934814 4.456946 3.033042 4.481430 5.517010 5.544954 5.420806 5.679018 0.000000 3.438050 3.893764 5.071226 2.212402 3.793926 6.322324 5.633160 1.104084 3.337843 5.135047 3.113209 7.499146 7.115573 2.224036 3.172357 5.499895 4.543323 5.208688 2.374548 4.201527 6.321012 6.648003 5.350966 5.672712 1.785579 0.000000 3.328650 4.396972 3.113725 2.231453 4.681332 4.601660 3.272921 3.447891 1.105098 5.975229 5.406487 5.161383 4.277022 3.427632 2.229701 7.173458 6.803782 2.564726 2.456634 4.536308 5.299930 4.923453 2.580293 4.056459 4.114207 4.179963 0.000000 2.965940 3.352316 3.182454 2.197421 4.739313 4.428381 4.082091 2.880335 1.108787 5.847938 5.359573 5.394507 4.998097 2.770590 2.180400 7.058009 6.841786 2.446819 3.088342 5.005080 5.081341 4.385326 3.816978 4.864477 3.132576 3.916376 1.792796 0.000000 2.814334 2.705933 3.657544 4.571914 2.192877 3.409361 4.493469 5.083523 5.724191 1.105957 3.001622 4.656604 5.348618 6.521287 6.900852 2.208914 3.244351 4.542793 4.874292 3.060288 2.507255 3.796317 5.281480 4.096242 4.591652 5.293712 6.091112 5.650920 0.000000 3.401401 4.015856 3.636470 5.016738 2.216325 3.354390 3.839565 5.886036 6.135294 1.104885 3.368880 4.065607 4.584309 7.318671 7.408223 2.231289 3.252615 4.720308 4.973196 2.408443 2.424827 4.149585 4.689719 3.094113 5.693945 5.988267 6.210312 6.267485 1.787449 0.000000 3.267038 4.115579 4.808809 3.123084 2.230964 5.793272 5.020747 3.155247 4.647875 3.442180 1.104542 6.814023 6.525822 4.591593 5.100886 3.435384 2.225176 5.447917 2.713640 2.470110 5.448773 6.424173 4.997116 4.567459 3.434231 2.520105 5.113408 5.276775 4.037252 4.233942 0.000000 2.930126 3.042959 4.727959 3.449953 2.188724 5.396190 5.421930 3.183083 4.948111 2.832999 1.107580 6.690331 6.791334 4.725158 5.532015 2.812662 2.191163 5.353065 3.606510 3.085881 4.903349 5.795820 5.671227 5.074459 2.841425 2.875269 5.620434 5.220958 2.980534 3.891747 1.792328 0.000000 4.731220 5.442370 3.246063 6.168582 4.890003 2.210515 3.017311 7.518370 6.450347 4.554511 6.431172 1.105521 2.204758 8.498036 7.984939 5.943680 6.793600 3.918392 6.247701 4.666337 2.338886 2.957129 4.052973 3.002258 7.473759 8.031824 6.039561 6.334000 4.617525 3.719536 7.013026 6.896302 0.000000 4.997728 5.498037 3.243993 6.256970 5.765764 2.229579 3.370978 7.593740 6.138833 5.652348 7.294956 1.104298 2.216446 8.309081 7.667875 7.167782 7.941220 3.403613 6.546127 5.671201 2.967442 2.409830 4.236384 3.895987 7.524003 8.309074 5.691341 5.793823 5.473495 5.044623 7.812158 7.592087 1.775894 0.000000 4.633171 5.648706 2.789294 5.196081 5.527011 3.040151 2.183853 6.699958 4.781989 6.029549 6.958699 2.204249 1.106758 7.179876 6.198816 7.518256 7.839504 2.657705 5.266725 5.138575 3.976570 3.553004 2.472840 3.085578 6.971259 7.379417 4.003208 4.737893 6.133661 5.567521 7.139752 7.405637 3.060841 2.398275 0.000000 5.069711 6.267003 3.400498 5.822913 5.337606 3.423010 2.224193 7.365440 5.807802 5.647986 6.801748 2.232532 1.104799 8.099211 7.217974 6.993467 7.372813 3.804521 5.626866 4.716381 3.968879 4.275939 2.715344 2.476386 7.665814 7.838057 5.045399 5.974079 5.996362 4.942015 7.021213 7.453279 2.416759 2.808239 1.782860 0.000000 4.413094 4.270774 5.535644 3.151225 5.782932 6.725999 6.460865 2.202539 2.881797 6.958629 5.641302 7.930544 7.617325 1.105794 2.187196 7.723070 7.158428 5.073538 3.976287 6.279199 7.086748 6.625385 6.129711 6.978949 2.346363 3.010880 3.931047 2.788720 6.723568 7.718552 5.348456 5.145714 8.761068 8.410599 7.478369 8.550031 0.000000 5.011363 5.260596 6.267729 3.350502 5.937737 7.627109 6.872170 2.231803 3.393158 7.298680 5.489508 8.734525 8.201513 1.104550 2.220604 7.835971 6.943636 5.977100 3.720204 6.260256 7.904403 7.750945 6.359175 7.225675 2.904459 2.401276 4.288328 3.843797 7.308004 8.084552 4.878015 5.163951 9.477780 9.361131 8.149134 8.995175 1.780554 0.000000 4.651203 5.512635 5.255346 2.779480 5.651852 6.783460 5.417475 2.937213 2.187257 7.151868 5.703861 7.523780 6.637999 2.200184 1.107825 7.971031 7.157875 4.871659 2.758587 5.580893 7.276167 7.087347 4.626223 5.905933 3.944054 3.293533 2.499188 3.090098 7.347637 7.652352 5.024796 5.798058 8.312634 8.136356 6.454864 7.299572 3.081019 2.451792 0.000000 5.011439 5.478761 5.430473 3.418630 6.456429 6.818536 5.920849 3.441032 2.222495 7.807840 6.664937 7.623329 6.906485 2.227695 1.104952 8.790984 8.196546 4.736890 3.897268 6.571988 7.456047 6.851793 5.263992 6.637417 4.110447 4.186646 2.699690 2.483888 7.763238 8.313599 6.197870 6.539941 8.555717 8.027751 6.514563 7.722135 2.438490 2.754538 1.786769 0.000000 4.559442 4.449377 5.762016 5.877276 3.218430 5.681781 6.343151 5.986719 7.293032 2.203788 2.963738 6.789537 7.346568 7.533492 8.192947 1.105211 2.196097 6.672530 5.958238 3.975363 4.732036 6.120682 6.985147 5.692554 5.500635 5.783552 7.760455 7.405043 2.325837 2.968907 4.003362 2.921141 6.563615 7.672576 8.217437 7.825871 7.838972 8.063299 8.483894 9.168827 0.000000 5.008264 5.394724 5.818206 6.303618 3.295182 5.703382 5.974069 6.745833 7.698555 2.232374 3.380427 6.454939 6.880336 8.301971 8.702775 1.104598 2.217878 6.866460 6.117407 3.568799 4.731964 6.394802 6.631258 5.093207 6.504001 6.485907 7.937482 7.959780 2.949725 2.399462 4.255640 3.879795 6.012892 7.426220 7.877564 7.119093 8.771804 8.839913 8.830100 9.718421 1.778633 0.000000 4.639777 5.451000 5.748377 5.214990 2.791802 6.259596 5.666649 5.542898 6.700015 3.002271 2.185047 7.023624 6.935203 7.029219 7.410510 2.201836 1.107582 6.688080 4.716927 2.731281 5.583553 7.060491 5.932501 4.799329 5.635902 4.990387 6.943471 7.256170 3.958674 3.464755 2.479954 3.093572 6.826422 8.097494 7.821059 7.159296 7.731681 7.357929 7.293330 8.499888 3.068545 2.417345 0.000000 4.990352 5.307780 6.476174 5.566767 3.411634 6.927950 6.773453 5.429707 7.118249 3.426703 2.220759 7.970270 8.078150 6.933533 7.667857 2.228218 1.104816 7.322266 5.331621 3.867755 6.185786 7.521691 7.074386 6.060090 5.264686 4.803934 7.610533 7.541951 4.003894 4.245615 2.703686 2.489833 7.853192 8.976196 8.899766 8.474330 7.489008 7.171628 7.692229 8.738590 2.420475 2.787263 1.784443 0.000000 0.4222818 0.3688434 0.2298915 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= 222 223 223 223 224 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 62565 LenC2= 11901 LenP2D= 37298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.18D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1002.57735609766 -1002.56819092884 0.009165168818 -1003.03894803227 -0.470757103427 -1003.06126239828 -0.022314366006 -1003.19865544198 -0.137393043699 -1003.20306382354 -0.004408381568 -1003.20328725979 -0.000223436243 -1003.20331036810 -0.000023108310 -1003.20331435691 -0.000003988818 -1003.20373650094 -0.000422144021 -1003.20373718726 -0.000000686320 -1003.20373704756 0.000000139694 -1003.20373729348 -0.000000245921 -1003.20373730720 -0.000000013715 -1003.20373730749 -0.000000000290 -1003.20373730752 -0.000000000030 -1003.20373730749 0.000000000022 -1003.20373731 17 1.000647440298e+03 -5.392967697673e+03 1.867768071639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10795215e-01 -2.49197260e-01 -1.62819551e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 15 8 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 -0.008989045 -0.025247068 -0.089800907 0.015546262 0.030465744 0.137101977 -0.014523726 -0.005397055 -0.011909687 0.016041862 0.000651663 -0.014757664 -0.006880501 0.016482101 -0.013540608 -0.001342137 -0.021779275 0.034320131 0.007978185 -0.007217654 -0.012938540 0.001968286 0.014158937 -0.002291491 -0.003317838 -0.013493137 0.004842201 -0.014436918 0.001618570 -0.005673925 0.009428898 0.010658612 0.002241230 -0.014312556 -0.006716361 0.000802860 -0.001135553 -0.013439979 -0.010588164 0.013612170 0.007038355 -0.001250488 0.010174943 -0.010590131 -0.003126546 -0.012144578 0.010561524 -0.000266994 -0.000357453 0.013447975 -0.004526209 0.003393948 -0.004339484 0.002819401 -0.002519107 -0.001878077 -0.007300128 -0.000161720 -0.003677343 -0.007225953 0.001896961 0.013358312 -0.004705305 0.000904922 -0.000500891 0.006390933 0.005568451 -0.001267332 -0.005737195 -0.001386773 0.009765726 -0.001287466 -0.003130710 0.001625710 0.006331611 -0.004252159 0.007259920 -0.002785970 -0.002426129 -0.007498767 -0.000605329 -0.002012593 0.001536032 0.007165367 0.001413304 -0.004548884 0.005281760 -0.003030710 -0.008162702 0.002638226 0.008964494 -0.000031922 -0.002178532 0.002055409 -0.001067403 0.007157142 -0.006944973 0.000151568 0.000224713 -0.002099077 -0.004715102 0.002788755 0.002480847 -0.005669963 -0.002166339 -0.003119552 -0.001265141 -0.006126915 0.005021369 0.003269197 0.002443209 0.002811766 0.002962185 -0.004801241 0.001498725 -0.004456416 -0.004800235 0.004900003 -0.003793120 0.002683474 -0.004809397 0.002668663 0.003292472 -0.005042846 -0.000272898 -0.003727479 0.001815728 0.002778704 -0.005799051 0.000899522 0.006566605 0.001392898 0.137101977 0.016517270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.25691514103 -1003.25699716362 -0.000082022595 -1003.25736817382 -0.000371010199 -1003.25736837527 -0.000000201447 -1003.25736901567 -0.000000640398 -1003.25736907551 -0.000000059842 -1003.25736920957 -0.000000134059 -1003.25736921112 -0.000000001551 -1003.25736921124 -0.000000000118 -1003.25736921122 0.000000000022 -1003.25736921 10 9.985563017047e+02 -5.282420501875e+03 1.813873912499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -76.399820 -18.685696 -9.909375 -9.908468 -9.908381 -9.903120 -9.897302 -9.896379 -9.893668 -9.892752 -9.891749 -9.891017 -9.890301 -9.890238 -9.887859 -9.886512 -9.885889 -6.375391 -4.591816 -4.590715 -4.590511 -0.824931 -0.761598 -0.755380 -0.753932 -0.665362 -0.642520 -0.641023 -0.637262 -0.633632 -0.632791 -0.550862 -0.520342 -0.512499 -0.507633 -0.499218 -0.496328 -0.471975 -0.436162 -0.433771 -0.430298 -0.424490 -0.416687 -0.387378 -0.373882 -0.373667 -0.370456 -0.365188 -0.363827 -0.342294 -0.320765 -0.313070 -0.303568 -0.302019 -0.299075 -0.296926 -0.296216 -0.293749 -0.291206 -0.289726 -0.289035 -0.286532 -0.278049 -0.274778 -0.273588 -0.269604 -0.266323 -0.262044 -0.179412 -0.177453 0.032403 0.043551 0.053391 0.056772 0.063004 0.078725 0.092261 0.095714 0.098223 0.102561 0.104679 0.108316 0.110476 0.114491 0.123248 0.126359 0.134457 0.140751 0.142629 0.144806 0.151345 0.157815 0.159488 0.161932 0.170885 0.176964 0.178452 0.182822 0.186439 0.191389 0.195519 0.201174 0.207467 0.214144 0.218163 0.223302 0.224696 0.232063 0.234012 0.238020 0.247518 0.257004 0.260296 0.262970 0.264511 0.275014 0.278179 0.284247 0.289730 0.296626 0.300907 0.305091 0.309885 0.318523 0.323055 0.327141 0.344441 0.352248 0.360106 0.375258 0.380032 0.382114 0.389828 0.389998 0.398398 0.404078 0.407759 0.416597 0.426099 0.431043 0.436096 0.439004 0.443967 0.448986 0.458484 0.468112 0.476003 0.481730 0.494128 0.504622 0.511474 0.519894 0.536185 0.557656 0.574878 0.584013 0.614986 0.631189 0.635455 0.646237 0.657257 0.693408 0.734782 0.771654 0.813725 0.827583 0.833678 0.848154 0.884545 0.901321 0.917390 0.921484 0.928705 0.944750 0.957841 0.973749 0.976946 0.979674 0.990952 1.011079 1.026991 1.037192 1.041699 1.055794 1.061347 1.070184 1.076511 1.095860 1.102469 1.112586 1.138091 1.140832 1.150485 1.166503 1.173103 1.191479 1.216311 1.220195 1.234544 1.244447 1.254799 1.275900 1.293507 1.301472 1.372842 1.382596 1.451136 1.476433 1.500479 1.526206 1.643585 4.853785 4.897927 4.937013 6.503279 22.484409 22.489266 22.507316 22.604040 22.612524 22.614852 22.625685 22.631822 22.635576 22.667452 22.677173 22.680197 22.693754 22.701477 22.709109 41.577202 166.907057 106.131637 29.120237 15.956753 15.957232 15.957066 15.957753 15.957668 15.958271 15.957509 15.958839 15.957540 15.958048 15.957977 15.958089 15.958477 15.958506 15.957738 15.600253 14.662781 14.667502 14.667708 2.548594 1.402165 1.349024 1.307671 1.539736 1.391559 1.396269 1.416231 1.438512 1.438020 1.662403 1.254621 1.271108 1.312775 1.375086 1.371328 1.330233 0.917165 0.946858 0.921535 1.041391 1.010242 1.173866 1.006183 1.034896 1.018450 0.988752 0.986421 1.342285 1.350508 1.336853 1.270962 1.247829 1.261086 1.236604 1.263147 1.307852 1.258566 1.258316 1.257651 1.253173 1.324326 1.323670 1.307003 1.361879 1.473826 1.605570 2.070533 2.097834 2.202417 1.504847 1.758091 1.621342 1.187156 1.142030 1.132498 1.117377 1.131813 1.140707 1.264993 1.101465 1.157977 1.208466 1.120808 1.113464 1.106777 1.234591 1.294629 1.193899 1.217431 1.273584 1.324536 1.171661 1.166295 1.307634 1.220195 1.348007 1.206816 1.531203 1.178865 1.345204 1.272394 1.371606 1.287063 1.322231 1.367935 1.337150 1.445699 1.565745 1.312613 1.317622 1.259541 1.216700 1.309171 1.375892 1.302108 1.239414 1.335859 1.362056 1.417702 1.371843 1.534626 1.527866 1.369023 1.388000 1.564955 1.627599 1.505531 1.255229 1.356106 1.512578 1.740178 1.584308 1.941056 2.240094 1.381388 2.306230 2.098781 2.395853 2.019834 2.303299 2.698271 2.762344 1.972259 2.453354 2.505866 2.524244 2.152083 2.005513 2.161227 2.268298 1.833621 1.922849 1.823980 2.096907 2.034784 2.192923 1.788485 2.170100 1.937607 2.476434 2.173131 2.243407 2.626800 2.769023 2.540691 2.498919 2.520379 2.866097 3.028471 2.861699 3.067001 2.980804 3.031114 3.031951 3.081355 3.010270 2.962808 2.962087 2.922090 3.023607 2.905830 2.965702 2.573808 2.815763 2.630418 2.770693 2.734319 2.673857 2.708137 2.685352 2.633505 2.677307 2.671387 2.730740 2.735050 2.756130 2.811072 2.734784 2.757304 2.773412 2.791305 2.778268 2.814580 2.778785 2.946761 3.026110 2.902790 2.930516 4.873482 11.555027 11.516713 11.483122 25.562164 57.420400 57.418188 57.417466 57.412400 57.409025 57.410502 57.408873 57.410328 57.407395 57.371755 57.373125 57.374189 57.374458 57.373759 57.377683 105.845878 431.667176 9.985563017047D+02 PT16033.300S 2017-06-28T07:38:26.000+02:00 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 P O 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 1.140236 -0.678828 -0.487043 -0.448129 -0.475822 -0.473533 -0.425788 -0.432569 -0.449798 -0.455897 -0.417605 -0.450238 -0.467925 -0.446968 -0.451233 -0.463169 -0.460103 0.283705 0.263076 0.253645 0.293246 0.242262 0.235754 0.225109 0.265022 0.208045 0.224957 0.249906 0.265706 0.214857 0.218879 0.251827 0.212616 0.235169 0.222685 0.219809 0.219494 0.220700 0.216763 0.220530 0.221089 0.221068 0.217274 0.221215 0.00000 -9.90312 -9.89730 -9.89638 -9.89367 -9.89275 -9.89175 -9.89102 -9.89030 -9.89024 -9.88786 -9.88651 -9.88589 -6.37539 -4.59182 -4.59072 -4.59051 -0.82493 -0.76160 -0.75538 -0.75393 -0.66536 -0.64252 -0.64102 -0.63726 -0.63363 -0.63279 -0.55086 -0.52034 -0.51250 -0.50763 -0.49922 -0.49633 -0.47198 -0.43616 -0.43377 -0.43030 -0.42449 -0.41669 -0.38738 -0.37388 -0.37367 -0.37046 -0.36519 -0.36383 -0.34229 -0.32077 -0.31307 -0.30357 -0.30202 -0.29908 -0.29693 -0.29622 -0.29375 -0.29121 -0.28973 -0.28904 -0.28653 -0.27805 -0.27478 -0.27359 -0.26960 -0.26632 -0.26204 -0.17941 -0.17745 0.03240 0.04355 0.05339 0.05677 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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3.7192184,3.6347107,-7.3539291,-0.1745423,-0.6464724,-2.2119952 C01 [X(C15H27O1P1)] -0.1935355 -0.4572054 -1.6629593 @ -0.000006926 -0.000002218 -0.000041274 -0.000004401 -0.000005755 0.000032217 -0.000006492 -0.000015876 -0.000028221 0.000017823 0.000014084 0.000008906 0.000009765 0.000005139 -0.000020522 0.000011266 0.000001347 0.000012811 -0.000016885 0.000013490 0.000030268 -0.000000119 -0.000014688 0.000008225 -0.000005844 -0.000001636 0.000010692 -0.000002389 0.000010734 0.000017843 -0.000000717 -0.000010643 0.000017650 -0.000020873 0.000012829 -0.000007857 0.000012607 -0.000007849 -0.000010657 -0.000004984 -0.000003489 0.000012191 -0.000001613 -0.000004264 -0.000004120 0.000003131 0.000000003 -0.000011154 -0.000003895 0.000001991 0.000005921 -0.000001233 0.000000566 0.000004333 -0.000004034 0.000004144 0.000008830 0.000002380 -0.000009325 0.000003135 -0.000001652 -0.000006790 -0.000026549 -0.000011847 0.000006341 -0.000006503 -0.000002736 0.000000264 -0.000002037 0.000008854 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AuxInfo=1/0/N:12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)/CRV:16.1,17.4/rA:44P4O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7s12;s8;s9s14;s10;s11s16;s3;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000099485 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H27OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.1336609999999 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)/CRV:16.1,17.4/rA:44P4O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7s12;s8;s9s14;s10;s11s16;s3;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20100.inp" -scrdir="/scratch/" chk=000099485-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099485 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 31 16 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 30.9737634 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 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 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 (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| 0.000163 0.000036 0.106342 0.026147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.7328842796 232 528 232 70 70 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 44 44 44 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 0 227.1336609999999 AuxInfo=1/0/N:12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)/CRV:16.1,17.4/rA:44P4O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7s12;s8;s9s14;s10;s11s16;s3;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625571 0.000000 1.899104 2.935183 0.000000 1.910186 2.940461 3.042615 0.000000 1.903973 2.922000 3.080520 3.044012 0.000000 2.902756 3.363731 1.556940 4.460261 3.722371 0.000000 2.945602 4.316955 1.548830 3.622181 3.452199 2.457042 0.000000 2.874768 3.211163 4.401133 1.565096 3.782000 5.661040 5.151179 0.000000 2.913712 3.724867 3.274321 1.553241 4.405789 4.731114 3.822708 2.471576 0.000000 2.884499 3.320461 3.692871 4.451703 1.561471 3.673321 4.165152 5.087928 5.715521 0.000000 2.880398 3.515912 4.461311 3.379270 1.552475 5.196333 4.853847 3.503624 4.922322 2.456556 0.000000 4.194315 4.899825 2.482932 5.503368 4.762765 1.569217 2.458535 6.876318 5.589105 4.697117 6.308007 0.000000 4.203084 5.305613 2.409846 5.025679 4.776599 2.501451 1.550492 6.542813 4.951674 5.147851 6.263910 1.561108 0.000000 4.092949 4.327856 5.263751 2.499293 5.256275 6.597332 5.975754 1.565543 2.429473 6.581685 5.050844 7.719936 7.250582 0.000000 4.167454 4.783703 4.807342 2.423686 5.462756 6.260931 5.265840 2.480940 1.547729 6.867186 5.603012 7.132382 6.424477 1.552163 0.000000 4.133941 4.419826 5.201032 5.401746 2.498346 5.235771 5.558256 5.730683 6.827981 1.567610 2.446382 6.202779 6.602070 7.292138 7.781850 0.000000 4.155481 4.684195 5.493397 4.884258 2.420394 5.942101 5.713272 5.032518 6.412214 2.490815 1.547654 6.915729 6.995199 6.573707 7.125756 1.556086 0.000000 2.424326 3.189546 1.108471 3.066000 3.980786 2.178589 2.169113 4.371553 2.769251 4.697764 5.213316 2.949305 2.735106 4.921609 4.301150 6.184465 6.392621 0.000000 2.467285 3.789512 3.391583 1.108576 2.959150 4.852444 3.499577 2.214771 2.186701 4.497545 3.220181 5.690633 5.003013 3.111282 2.844630 5.320247 4.610872 3.598788 0.000000 2.477105 3.821083 3.125084 3.258235 1.108252 3.890766 2.966969 4.254845 4.499791 2.213795 2.185104 4.601491 4.332854 5.617797 5.571496 3.048661 2.807379 4.065337 2.831922 0.000000 2.930416 3.263123 2.206341 4.724531 3.251075 1.103776 2.988744 5.793216 5.308650 2.804438 4.696429 2.212177 3.234021 6.926778 6.787203 4.324049 5.220127 3.062659 5.055719 3.542152 0.000000 3.311152 3.284412 2.204789 4.831065 4.433865 1.102164 3.380985 5.867490 4.931403 4.322279 5.791221 2.241815 3.295171 6.679122 6.415879 5.849866 6.611491 2.378810 5.423812 4.782508 1.768201 0.000000 3.291524 4.774571 2.231270 3.339946 3.877320 3.447472 1.105317 4.901747 3.330722 4.885444 5.071615 3.444346 2.228940 5.536032 4.630708 6.166434 6.057607 2.479365 3.041078 3.281212 4.029176 4.255416 0.000000 3.100483 4.531094 2.200326 3.934710 2.942545 2.829439 1.108118 5.380950 4.494479 3.539529 4.348159 2.838062 2.187759 6.407936 5.856786 4.803756 4.969353 3.092206 3.617983 2.245401 2.959236 3.889280 1.789797 0.000000 2.772092 2.534458 4.452773 2.199800 3.759482 5.483686 5.463503 1.105992 3.089686 4.807998 3.467629 6.855525 6.772749 2.216846 3.301254 5.431431 4.934814 4.456946 3.033042 4.481430 5.517011 5.544954 5.420806 5.679019 0.000000 3.438051 3.893765 5.071227 2.212402 3.793925 6.322325 5.633160 1.104084 3.337843 5.135048 3.113210 7.499146 7.115572 2.224036 3.172357 5.499895 4.543323 5.208687 2.374547 4.201526 6.321012 6.648004 5.350965 5.672712 1.785580 0.000000 3.328649 4.396972 3.113725 2.231453 4.681332 4.601660 3.272920 3.447891 1.105098 5.975230 5.406486 5.161384 4.277022 3.427631 2.229701 7.173458 6.803782 2.564726 2.456634 4.536307 5.299930 4.923454 2.580293 4.056459 4.114208 4.179962 0.000000 2.965941 3.352316 3.182454 2.197421 4.739313 4.428382 4.082091 2.880335 1.108788 5.847939 5.359573 5.394507 4.998097 2.770590 2.180400 7.058009 6.841786 2.446819 3.088342 5.005080 5.081341 4.385326 3.816978 4.864478 3.132576 3.916377 1.792797 0.000000 2.814335 2.705933 3.657545 4.571914 2.192878 3.409362 4.493469 5.083523 5.724192 1.105957 3.001621 4.656604 5.348618 6.521287 6.900852 2.208914 3.244351 4.542793 4.874292 3.060287 2.507255 3.796317 5.281480 4.096242 4.591652 5.293713 6.091112 5.650921 0.000000 3.401401 4.015856 3.636471 5.016739 2.216326 3.354390 3.839565 5.886036 6.135295 1.104885 3.368880 4.065607 4.584309 7.318671 7.408224 2.231289 3.252616 4.720308 4.973196 2.408444 2.424827 4.149585 4.689719 3.094112 5.693946 5.988267 6.210312 6.267486 1.787448 0.000000 3.267038 4.115579 4.808809 3.123085 2.230964 5.793272 5.020746 3.155247 4.647875 3.442180 1.104542 6.814023 6.525822 4.591593 5.100887 3.435383 2.225176 5.447917 2.713640 2.470109 5.448773 6.424174 4.997115 4.567458 3.434231 2.520105 5.113407 5.276776 4.037252 4.233943 0.000000 2.930126 3.042960 4.727959 3.449953 2.188724 5.396191 5.421929 3.183082 4.948111 2.832999 1.107580 6.690331 6.791333 4.725157 5.532015 2.812662 2.191163 5.353064 3.606509 3.085881 4.903349 5.795820 5.671227 5.074459 2.841424 2.875269 5.620433 5.220958 2.980534 3.891748 1.792328 0.000000 4.731219 5.442369 3.246062 6.168582 4.890003 2.210515 3.017310 7.518370 6.450348 4.554511 6.431172 1.105521 2.204758 8.498036 7.984939 5.943680 6.793600 3.918392 6.247701 4.666337 2.338886 2.957129 4.052973 3.002258 7.473759 8.031824 6.039561 6.334000 4.617525 3.719536 7.013026 6.896302 0.000000 4.997727 5.498037 3.243993 6.256970 5.765763 2.229579 3.370978 7.593739 6.138833 5.652348 7.294955 1.104298 2.216446 8.309081 7.667875 7.167782 7.941220 3.403613 6.546127 5.671201 2.967441 2.409830 4.236384 3.895987 7.524003 8.309074 5.691341 5.793823 5.473494 5.044623 7.812158 7.592086 1.775894 0.000000 4.633170 5.648706 2.789293 5.196081 5.527010 3.040151 2.183853 6.699958 4.781990 6.029549 6.958698 2.204250 1.106758 7.179876 6.198816 7.518256 7.839504 2.657705 5.266725 5.138575 3.976570 3.553004 2.472840 3.085578 6.971259 7.379417 4.003209 4.737893 6.133660 5.567521 7.139752 7.405636 3.060841 2.398275 0.000000 5.069711 6.267003 3.400498 5.822913 5.337606 3.423010 2.224194 7.365440 5.807803 5.647986 6.801748 2.232533 1.104799 8.099211 7.217974 6.993467 7.372814 3.804521 5.626866 4.716381 3.968879 4.275940 2.715344 2.476387 7.665815 7.838057 5.045399 5.974079 5.996362 4.942016 7.021213 7.453279 2.416759 2.808239 1.782860 0.000000 4.413094 4.270774 5.535645 3.151225 5.782932 6.726000 6.460865 2.202540 2.881796 6.958629 5.641302 7.930545 7.617325 1.105793 2.187196 7.723070 7.158428 5.073538 3.976287 6.279199 7.086748 6.625386 6.129711 6.978949 2.346363 3.010880 3.931047 2.788721 6.723568 7.718552 5.348457 5.145714 8.761068 8.410599 7.478369 8.550031 0.000000 5.011364 5.260597 6.267730 3.350502 5.937737 7.627109 6.872170 2.231803 3.393158 7.298681 5.489508 8.734526 8.201513 1.104551 2.220604 7.835971 6.943636 5.977100 3.720204 6.260256 7.904403 7.750945 6.359175 7.225676 2.904459 2.401276 4.288328 3.843797 7.308004 8.084553 4.878016 5.163951 9.477780 9.361131 8.149134 8.995176 1.780554 0.000000 4.651203 5.512635 5.255346 2.779480 5.651852 6.783461 5.417475 2.937213 2.187256 7.151869 5.703861 7.523781 6.637999 2.200184 1.107826 7.971031 7.157875 4.871659 2.758586 5.580893 7.276167 7.087348 4.626223 5.905933 3.944054 3.293532 2.499187 3.090099 7.347637 7.652353 5.024796 5.798057 8.312634 8.136356 6.454864 7.299572 3.081019 2.451792 0.000000 5.011438 5.478761 5.430473 3.418630 6.456429 6.818536 5.920848 3.441032 2.222494 7.807841 6.664937 7.623329 6.906484 2.227695 1.104951 8.790983 8.196546 4.736890 3.897268 6.571987 7.456046 6.851793 5.263991 6.637417 4.110448 4.186646 2.699689 2.483888 7.763238 8.313599 6.197870 6.539940 8.555716 8.027750 6.514563 7.722135 2.438490 2.754538 1.786769 0.000000 4.559442 4.449377 5.762016 5.877276 3.218430 5.681781 6.343150 5.986719 7.293032 2.203787 2.963737 6.789536 7.346568 7.533492 8.192947 1.105209 2.196097 6.672529 5.958238 3.975363 4.732036 6.120682 6.985146 5.692554 5.500635 5.783552 7.760455 7.405043 2.325836 2.968907 4.003361 2.921141 6.563614 7.672575 8.217437 7.825871 7.838972 8.063299 8.483894 9.168827 0.000000 5.008265 5.394725 5.818207 6.303619 3.295183 5.703383 5.974069 6.745833 7.698555 2.232373 3.380426 6.454940 6.880336 8.301971 8.702775 1.104598 2.217878 6.866460 6.117407 3.568800 4.731964 6.394803 6.631258 5.093207 6.504001 6.485907 7.937482 7.959780 2.949725 2.399463 4.255640 3.879795 6.012893 7.426220 7.877565 7.119094 8.771804 8.839913 8.830100 9.718421 1.778632 0.000000 4.639778 5.451000 5.748378 5.214990 2.791803 6.259596 5.666649 5.542898 6.700015 3.002271 2.185047 7.023624 6.935203 7.029219 7.410510 2.201836 1.107582 6.688080 4.716927 2.731281 5.583554 7.060491 5.932501 4.799329 5.635902 4.990386 6.943471 7.256171 3.958674 3.464756 2.479953 3.093572 6.826422 8.097494 7.821059 7.159297 7.731681 7.357929 7.293329 8.499888 3.068545 2.417345 0.000000 4.990352 5.307781 6.476175 5.566768 3.411635 6.927951 6.773453 5.429707 7.118250 3.426703 2.220760 7.970270 8.078151 6.933533 7.667858 2.228217 1.104816 7.322266 5.331622 3.867755 6.185786 7.521692 7.074386 6.060090 5.264686 4.803935 7.610534 7.541952 4.003894 4.245615 2.703687 2.489834 7.853192 8.976196 8.899766 8.474330 7.489008 7.171629 7.692229 8.738590 2.420475 2.787262 1.784444 0.000000 C15H27OP 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 0 227.1336609999999 AuxInfo=1/0/N:12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)/CRV:16.1,17.4/rA:44P4O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7s12;s8;s9s14;s10;s11s16;s3;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4222818 0.3688434 0.2298915 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= 12880 NPrTT= 62565 LenC2= 11901 LenP2D= 37298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.18D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1002.66485814277 -1002.39672177576 0.268136367008 -1002.93646785115 -0.539746075395 -1003.10681602915 -0.170348178001 -1003.23630216643 -0.129486137279 -1003.25600560045 -0.019703434019 -1003.25691388502 -0.000908284567 -1003.25699347603 -0.000079591011 -1003.25699529711 -0.000001821077 -1003.25736666630 -0.000371369190 -1003.25736730590 -0.000000639607 -1003.25736705882 0.000000247088 -1003.25736741460 -0.000000355782 -1003.25736744042 -0.000000025823 -1003.25736744068 -0.000000000258 -1003.25736744070 -0.000000000022 -1003.25736744073 -0.000000000034 -1003.25736744 17 9.985562981181e+02 -5.282420423893e+03 1.813873874054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 402653184 MDV= 37199993 LenX= 37199993 LenY= 37145728 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607175. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.80D+02 3.40D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.18D+01 1.09D+00. 132 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.55D-02 3.64D-02. 132 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D-05 4.01D-04. 57 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.86D-10 2.63D-06. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.43D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 589 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.891 0.976 193.045 -1.880 1.603 150.379 294.160 0.723 291.231 1.576 6.784 301.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3961.700S 2017-06-28T07:55:17.000+02:00 -76.39982 -18.68569 -9.90938 -9.90846 -9.90838 -9.90312 -9.89730 -9.89638 -9.89367 -9.89275 -9.89175 -9.89102 -9.89030 -9.89024 -9.88786 -9.88651 -9.88589 -6.37539 -4.59182 -4.59072 -4.59051 -0.82493 -0.76160 -0.75538 -0.75393 -0.66536 -0.64252 -0.64102 -0.63726 -0.63363 -0.63279 -0.55086 -0.52034 -0.51250 -0.50763 -0.49922 -0.49633 -0.47198 -0.43616 -0.43377 -0.43030 -0.42449 -0.41669 -0.38738 -0.37388 -0.37367 -0.37046 -0.36519 -0.36383 -0.34229 -0.32077 -0.31307 -0.30357 -0.30202 -0.29908 -0.29693 -0.29621 -0.29375 -0.29121 -0.28973 -0.28904 -0.28653 -0.27805 -0.27478 -0.27359 -0.26960 -0.26632 -0.26204 -0.17941 -0.17745 0.03240 0.04354 0.05339 0.05678 0.06300 0.07872 0.09226 0.09571 0.09822 0.10256 0.10468 0.10831 0.11048 0.11449 0.12325 0.12636 0.13446 0.14075 0.14263 0.14481 0.15134 0.15782 0.15949 0.16193 0.17088 0.17696 0.17845 0.18282 0.18644 0.19139 0.19552 0.20117 0.20747 0.21414 0.21816 0.22330 0.22470 0.23206 0.23401 0.23802 0.24752 0.25700 0.26030 0.26297 0.26451 0.27501 0.27818 0.28425 0.28973 0.29663 0.30091 0.30509 0.30988 0.31852 0.32305 0.32714 0.34444 0.35225 0.36011 0.37526 0.38003 0.38212 0.38982 0.39000 0.39840 0.40408 0.40776 0.41660 0.42610 0.43104 0.43609 0.43900 0.44397 0.44898 0.45848 0.46811 0.47600 0.48173 0.49413 0.50462 0.51147 0.51989 0.53618 0.55765 0.57488 0.58402 0.61498 0.63118 0.63546 0.64623 0.65726 0.69341 0.73478 0.77166 0.81372 0.82758 0.83368 0.84817 0.88455 0.90132 0.91739 0.92149 0.92871 0.94475 0.95784 0.97375 0.97695 0.97968 0.99095 1.01108 1.02700 1.03719 1.04170 1.05580 1.06135 1.07018 1.07651 1.09586 1.10247 1.11258 1.13809 1.14083 1.15049 1.16650 1.17310 1.19148 1.21631 1.22019 1.23454 1.24445 1.25480 1.27590 1.29351 1.30147 1.37284 1.38259 1.45114 1.47643 1.50048 1.52621 1.64359 4.85379 4.89792 4.93700 6.50328 22.48441 22.48927 22.50732 22.60404 22.61252 22.61485 22.62568 22.63182 22.63558 22.66745 22.67717 22.68020 22.69376 22.70148 22.70911 41.57720 166.90705 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 P O 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 1.009074 -0.675945 -0.440778 -0.456382 -0.455395 -0.440612 -0.403872 -0.400139 -0.403781 -0.421451 -0.388036 -0.415093 -0.441984 -0.442830 -0.433917 -0.431734 -0.437598 0.260496 0.251659 0.242061 0.249723 0.240176 0.229101 0.205328 0.276380 0.205301 0.220191 0.218818 0.267406 0.201217 0.217209 0.235083 0.212029 0.217486 0.208794 0.220397 0.218747 0.212439 0.196661 0.223652 0.219993 0.210509 0.197685 0.221930 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 P O C C C C C C C C C C C C C C C 1.009074 -0.675945 -0.180282 -0.204724 -0.213333 0.049288 0.030558 0.081543 0.035229 0.047172 0.064256 0.014422 -0.012793 -0.011645 -0.013604 -0.001232 -0.017983 0.00000 -2.11103888e-01 -4.35273348e-01 -1.66671940e+00 2.00891096e+02 9.75791155e-01 1.93045248e+02 -1.88042764e+00 1.60266954e+00 1.50378706e+02 -7.7683 -4.5198 0.0002 0.0011 0.0020 9.4213 21.6282 42.2897 49.6112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0725 41.8309 49.4535 54.9516 65.1771 74.5909 84.6043 101.8438 110.8111 157.4347 186.4027 187.0338 214.9880 229.8529 236.9583 246.6258 254.8514 314.3693 403.3233 459.3322 501.0589 508.1087 514.8835 589.1318 593.2889 602.9653 711.0324 724.1971 759.6190 774.7540 788.9767 801.6804 847.1863 850.0356 856.6471 887.2479 888.5699 890.0268 901.4818 904.1961 917.3672 934.0891 941.0542 942.5569 950.5328 953.2812 961.1726 975.8741 996.3295 997.1974 1006.4018 1055.5341 1056.4095 1059.0329 1071.3111 1078.7510 1092.1766 1118.5566 1129.5266 1143.9799 1161.3787 1165.6640 1176.3592 1189.4842 1192.8469 1199.0772 1227.4277 1231.9818 1244.8653 1253.0867 1255.7512 1258.2937 1261.0496 1268.7416 1273.5655 1288.7574 1291.9777 1292.6420 1297.9792 1301.2233 1304.4148 1307.2774 1308.1824 1311.0532 1320.6730 1324.7381 1328.2706 1464.7692 1466.6243 1468.0493 1469.9908 1470.8048 1472.2398 1472.7373 1475.0402 1477.7092 1487.3100 1489.5817 1493.5349 2978.9470 2982.4518 2986.3117 2987.1599 2987.9172 2988.0918 2991.3597 2993.3993 2993.7650 2995.2150 2996.5127 3004.1596 3007.0619 3009.4226 3028.3650 3045.3947 3048.0992 3049.0268 3054.5417 3056.2963 3057.1492 3061.5710 3063.0471 3070.1866 3079.1121 3079.6754 3092.7667 2.6477 2.3882 2.5497 2.8092 2.6227 2.2105 3.2738 2.6683 2.6370 3.2894 3.0342 3.3303 2.7100 2.6741 3.6565 2.3259 3.8954 4.1363 2.8495 2.3968 3.3400 2.9849 4.0722 2.2989 2.3626 2.4651 3.0637 3.3584 2.9191 1.2430 1.2867 1.3831 1.8495 1.9417 1.8624 2.8039 2.7592 2.6693 2.2280 2.2841 2.1371 2.1625 2.0428 2.2869 1.9174 1.7298 1.7038 2.9449 1.3128 1.4262 1.3249 2.0404 2.2792 2.1257 3.9871 3.9829 4.2603 1.2640 1.2539 1.3005 1.5312 1.4960 1.3843 1.4609 1.4632 1.4631 1.3907 1.3691 1.2301 1.2011 1.2090 1.2105 1.2948 1.2694 1.2982 1.1847 1.1765 1.2313 1.2569 1.2986 1.2751 1.3190 1.3107 1.2536 1.4148 1.3678 1.3797 1.0842 1.0789 1.0850 1.0818 1.0817 1.0844 1.0886 1.0859 1.0842 1.0954 1.0952 1.0951 1.0651 1.0656 1.0631 1.0661 1.0668 1.0692 1.0628 1.0672 1.0724 1.0625 1.0781 1.0638 1.0642 1.0642 1.0635 1.1011 1.1001 1.0984 1.1028 1.1007 1.1010 1.1038 1.1046 1.1044 1.1050 1.1049 1.1033 0.0005 0.0025 0.0037 0.0050 0.0066 0.0072 0.0138 0.0163 0.0191 0.0480 0.0621 0.0686 0.0738 0.0832 0.1210 0.0834 0.1491 0.2408 0.2731 0.2979 0.4941 0.4540 0.6361 0.4701 0.4900 0.5280 0.9126 1.0378 0.9924 0.4396 0.4719 0.5237 0.7821 0.8266 0.8052 1.3005 1.2836 1.2458 1.0668 1.1003 1.0596 1.1117 1.0659 1.1970 1.0207 0.9262 0.9274 1.6524 0.7678 0.8356 0.7906 1.3394 1.4986 1.4047 2.6961 2.7308 2.9941 0.9318 0.9425 1.0027 1.2169 1.1976 1.1287 1.2178 1.2267 1.2394 1.2344 1.2243 1.1232 1.1112 1.1233 1.1292 1.2131 1.2039 1.2406 1.1593 1.1570 1.2122 1.2476 1.2955 1.2783 1.3281 1.3216 1.2696 1.4539 1.4143 1.4342 1.3706 1.3673 1.3777 1.3773 1.3786 1.3848 1.3911 1.3921 1.3949 1.4277 1.4318 1.4392 5.5689 5.5845 5.5858 5.6050 5.6115 5.6248 5.6033 5.6342 5.6628 5.6159 5.7035 5.6566 5.6696 5.6783 5.7467 6.0167 6.0221 6.0162 6.0622 6.0579 6.0629 6.0960 6.1059 6.1337 6.1726 6.1744 6.2180 0.0020 0.1234 0.0394 0.1880 0.5629 0.7976 0.0292 0.8594 0.4455 9.2928 4.8251 12.3068 0.3037 4.5170 0.1083 1.4494 1.3077 1.8876 3.3572 2.1213 22.6949 30.1985 52.7236 1.9152 1.8740 2.6578 3.3233 8.5925 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