Gaussian 09 GINC-KIMIK2027 CBGUSER 000103030 EM64L-G09RevD.01 30-Jul-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 327.07479999999975 0 1 AuxInfo=1/0/N:21,22,16,12,13,14,15,11,9,10,17,18,19,20,7,8,1,2,5,6,3,4/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:44ClClOOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s8;s7s9;s7s10;s8s9;s8s10;s9s10;s1s7;s2s8;s3s5s17;s4s6s18;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17989.inp" -scrdir="/scratch/" chk=000103030.chk nprocshared=4 mem=7GB #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 000103030 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 17 18 19 21 20 22 19 20 11 12 13 17 11 14 15 18 12 14 16 23 13 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 19 37 20 38 39 40 41 42 43 44 1.7793 1.7793 1.3678 1.4313 1.3678 1.4312 1.2238 1.2238 1.5473 1.5463 1.5461 1.5313 1.5472 1.5461 1.5462 1.5313 1.5377 1.5375 1.5367 1.0961 1.5376 1.5377 1.5366 1.0961 1.0963 1.0963 1.0963 1.0917 1.0906 1.0984 1.0906 1.0983 1.0964 1.0917 1.0969 1.097 1.5095 1.096 1.5095 1.096 1.0932 1.0941 1.0942 1.0941 1.0931 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 11 11 11 12 12 13 11 11 11 14 14 15 12 12 12 14 14 16 13 13 13 15 15 16 7 7 7 8 8 25 7 7 7 9 9 27 7 7 7 10 10 29 8 8 8 9 9 31 8 8 8 10 10 33 9 9 9 10 10 35 1 1 1 7 7 19 2 2 2 8 8 20 3 3 5 4 4 6 3 3 3 39 39 40 4 4 4 42 42 43 3 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 12 13 17 13 17 17 14 15 18 15 18 18 14 16 23 16 23 23 15 16 24 16 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 7 19 37 19 37 37 8 20 38 20 38 38 5 17 17 6 18 18 39 40 41 40 41 41 42 43 44 43 44 44 115.5807 115.5811 108.6734 108.6732 110.2597 108.6998 110.2429 110.2451 108.6794 108.67 110.2556 108.703 110.2488 110.2374 109.2651 109.3031 109.6052 109.3093 109.6206 109.7223 109.2785 109.2912 109.6266 109.2956 109.6143 109.7193 110.8259 111.7737 107.9619 107.9663 111.7833 106.4808 110.4226 111.5825 114.1119 107.4255 107.0544 105.8829 110.437 114.6856 109.6798 106.7387 109.2341 105.8528 110.4293 114.6868 109.6825 106.7343 109.2445 105.8515 110.4316 111.5877 114.1163 107.4113 107.0566 105.8746 110.0238 109.9729 109.9723 109.9754 109.9774 106.8691 109.4371 109.3695 108.2171 110.6514 110.6907 108.4258 109.4339 109.3691 108.2259 110.6517 110.6898 108.4213 125.3889 109.0724 125.5386 125.3959 109.0692 125.5348 108.1157 110.2429 110.225 108.7304 108.7281 110.7311 110.2283 108.1149 110.2416 108.7256 110.7302 108.7326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 22 22 20 20 20 12 12 12 13 13 13 17 17 17 11 11 11 13 13 13 17 17 17 11 11 11 12 12 12 17 17 17 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 11 11 11 15 15 15 18 18 18 11 11 11 14 14 14 18 18 18 11 11 11 14 14 14 15 15 15 14 14 14 16 16 16 23 23 23 12 12 12 16 16 16 23 23 23 12 12 12 14 14 14 23 23 23 15 15 15 16 16 16 24 24 24 13 13 13 16 16 16 24 24 24 13 13 13 15 15 15 24 24 24 1 1 7 7 37 37 2 2 8 8 38 38 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 19 19 21 21 21 20 20 22 22 22 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 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 17 39 40 41 6 18 42 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 19 37 1 19 37 1 19 37 7 25 26 7 25 26 7 25 26 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 2 20 38 2 20 38 2 20 38 7 27 28 7 27 28 7 27 28 8 31 32 8 31 32 8 31 32 10 35 36 10 35 36 10 35 36 7 29 30 7 29 30 7 29 30 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 3 5 3 5 3 5 4 6 4 6 4 6 0.0048 179.8918 179.9947 61.26 -61.2838 0.0035 179.8907 -61.2861 179.9939 61.258 -59.0573 61.4276 178.2119 59.071 179.5559 -63.6599 -179.9918 -59.5069 57.2773 59.2031 -60.199 179.8348 -58.9084 -178.3105 61.7234 -179.852 60.7459 -59.2203 -59.1872 -179.8207 61.253 58.9244 -61.7091 179.3646 179.8667 59.2332 -59.6931 59.4019 179.9895 -59.7841 -60.5899 59.9977 -179.7759 179.3948 -60.0175 60.2089 59.0566 -63.6652 179.5425 -59.077 178.2012 61.4089 179.9998 57.278 -59.5143 -59.2053 -179.828 61.2446 58.9075 -61.7152 179.3574 179.8474 59.2247 -59.7027 59.2004 -60.1932 179.8446 -58.9183 -178.3119 61.7259 -179.8652 60.7412 -59.221 59.4123 179.9976 -59.782 179.4127 -60.0019 60.2184 -60.5692 60.0161 -179.7635 -59.9395 61.9485 175.2966 59.6356 -178.4763 -65.1283 179.922 -58.1899 55.1581 59.9394 -174.7933 -60.7724 -59.6319 65.6353 179.6563 -179.9316 -54.6643 59.3566 -59.7789 61.5073 178.9328 59.769 -178.9448 -61.5193 -179.9936 -58.7074 58.7181 59.9055 -174.8209 -60.8012 -59.6539 65.6197 179.6394 -179.9425 -54.6689 59.3508 -59.9104 61.9804 175.3133 59.6464 -178.4628 -65.13 179.9301 -58.1791 55.1537 59.7789 -61.5059 -178.9358 -59.7699 178.9453 61.5153 -179.9893 58.7259 -58.7041 -56.8713 123.0155 -177.4991 2.3877 60.9299 -119.1833 -56.871 123.0159 -177.4949 2.3921 60.9379 -119.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17020 NPrTT= 83962 LenC2= 14759 LenP2D= 46204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.03D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00352 0.00641 0.00912 0.00923 0.00951 0.00956 0.01077 0.01113 0.01127 0.01189 0.01278 0.02118 0.02144 0.02703 0.02885 0.03453 0.03887 0.03993 0.04155 0.04264 0.04333 0.04397 0.04460 0.04478 0.04619 0.04637 0.04707 0.04814 0.04835 0.04925 0.04941 0.05239 0.05276 0.05360 0.05394 0.05790 0.06296 0.06408 0.06693 0.07163 0.07458 0.07691 0.07703 0.07753 0.07766 0.07797 0.07970 0.07987 0.07991 0.08785 0.09024 0.09200 0.09404 0.09481 0.09642 0.10220 0.10300 0.10747 0.10761 0.10881 0.11276 0.13851 0.14883 0.15078 0.15864 0.16000 0.16000 0.16020 0.16098 0.16675 0.18571 0.19070 0.23202 0.24007 0.24329 0.24616 0.24654 0.24746 0.24776 0.25000 0.25000 0.25009 0.25091 0.25636 0.25728 0.25918 0.26090 0.26985 0.27853 0.28310 0.28486 0.28713 0.29311 0.29661 0.31429 0.31750 0.33379 0.33862 0.33871 0.34009 0.34024 0.34088 0.34093 0.34096 0.34117 0.34121 0.34131 0.34152 0.34241 0.34338 0.34340 0.34345 0.34435 0.34452 0.34618 0.34729 0.34749 0.34952 0.36007 0.40811 0.44400 0.47444 0.51406 0.90189 0.93719 RFO step: Lambda=-8.16679454D-08. 1 2 0.00073466 0.00000058 0.00000035 0.00000019 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 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 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-0.00004 0.00004 0.00005 -0.00001 -0.00007 -0.00006 -0.00012 0.00004 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00008 0.00008 0.00007 0.00000 0.00001 -0.00005 0.00003 0.00004 -0.00002 -0.00007 -0.00006 -0.00012 -0.00003 -0.00001 -0.00008 -0.00002 0.00001 -0.00007 0.00000 0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00008 0.00007 0.00008 0.00139 0.00123 0.00149 0.00133 0.00127 0.00111 0.00135 0.00131 0.00144 0.00140 0.00122 0.00118 3.63093 3.63093 2.63824 2.80579 2.63824 2.80579 2.36250 2.36249 2.94338 2.93859 2.96053 2.91545 2.94338 2.96053 2.93859 2.91546 2.92921 2.93264 2.93114 2.09292 2.93264 2.92921 2.93114 2.09292 2.09388 2.09387 2.09182 2.08670 2.09277 2.09641 2.09277 2.09641 2.09182 2.08670 2.09341 2.09341 2.88709 2.08136 2.88709 2.08136 2.07575 2.08410 2.08376 2.08376 2.07575 2.08410 2.01727 2.01727 1.90558 1.89058 1.89996 1.90276 1.98973 1.87281 1.89058 1.90557 1.89996 1.90276 1.87281 1.98973 1.92150 1.91639 1.90142 1.91098 1.89840 1.91503 1.92150 1.91098 1.89840 1.91639 1.90142 1.91503 1.93898 1.90587 1.91892 1.91892 1.90587 1.87418 1.91246 1.90785 1.92049 1.92565 1.92736 1.86961 1.91354 1.91830 1.92103 1.91299 1.91762 1.88010 1.91354 1.91830 1.92103 1.91299 1.91762 1.88010 1.91246 1.90785 1.92049 1.92565 1.92736 1.86961 1.90395 1.91779 1.92418 1.92418 1.91779 1.87593 1.95516 1.83209 1.79302 2.03000 1.93688 1.89922 1.95516 1.83210 1.79303 2.03000 1.93687 1.89922 2.14989 1.90280 2.23048 2.14989 1.90280 2.23048 1.82803 1.92352 1.91853 1.94263 1.94303 1.90708 1.91853 1.82803 1.92352 1.94303 1.90708 1.94263 -0.04049 3.10744 -3.13015 1.06191 -1.04110 -0.04047 3.10744 -1.04111 -3.13016 1.06189 -1.03595 1.08345 3.13550 1.03400 -3.12979 -1.07774 3.06510 -1.09869 0.95336 1.02533 -1.08690 -3.13550 -1.03700 3.13395 1.08535 -3.12898 1.04198 -1.00662 -1.03358 -3.13744 1.07773 1.03816 -1.06570 -3.13372 -3.08217 1.09715 -0.97087 1.13942 -3.03678 -0.85348 -0.99255 1.11444 -2.98545 -3.10131 -0.99432 1.18898 1.03399 -1.07775 -3.12980 -1.03595 3.13549 1.08344 3.06509 0.95335 -1.09870 -1.03358 -3.13744 1.07773 1.03815 -1.06570 -3.13372 -3.08217 1.09716 -0.97086 1.02533 -1.08690 -3.13550 -1.03700 3.13395 1.08535 -3.12898 1.04198 -1.00662 1.13948 -3.03670 -0.85342 -3.10124 -0.99425 1.18904 -0.99248 1.11452 -2.98538 -1.05023 1.05120 3.11474 1.05497 -3.12679 -1.06325 -3.13059 -1.02916 1.03437 1.05790 -3.11821 -1.05547 -1.05055 1.05653 3.11927 3.14011 -1.03600 1.02674 -1.05722 1.05408 3.11858 1.05433 -3.11757 -1.05306 3.13663 -1.03526 1.02925 1.05790 -3.11821 -1.05547 -1.05055 1.05653 3.11927 3.14011 -1.03600 1.02674 -1.05023 1.05121 3.11474 1.05497 -3.12678 -1.06325 -3.13059 -1.02916 1.03437 1.05433 -1.05306 -3.11756 -1.05722 3.11858 1.05408 3.13663 1.02925 -1.03526 -1.75486 1.39345 2.35683 -0.77804 0.15452 -2.98035 -1.75493 1.39335 2.35675 -0.77815 0.15445 -2.98045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000013 0.003805 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 17 18 19 21 20 22 19 20 11 12 13 17 11 14 15 18 12 14 16 23 13 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 19 37 20 38 39 40 41 42 43 44 1.9213 1.9213 1.3963 1.4847 1.3963 1.4847 1.2501 1.2501 1.5576 1.5551 1.5667 1.5428 1.5576 1.5667 1.5551 1.5428 1.55 1.5519 1.5511 1.1075 1.5519 1.55 1.5511 1.1075 1.108 1.108 1.1069 1.1042 1.1074 1.1094 1.1074 1.1094 1.1069 1.1042 1.1078 1.1078 1.5277 1.1014 1.5277 1.1014 1.0984 1.1029 1.1027 1.1027 1.0984 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 20 11 11 11 12 12 13 11 11 11 14 14 15 12 12 12 14 14 16 13 13 13 15 15 16 7 7 7 8 8 25 7 7 7 9 9 27 7 7 7 10 10 29 8 8 8 9 9 31 8 8 8 10 10 33 9 9 9 10 10 35 1 1 1 7 7 19 2 2 2 8 8 20 3 3 5 4 4 6 3 3 3 39 39 40 4 4 4 42 42 43 3 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 12 13 17 13 17 17 14 15 18 15 18 18 14 16 23 16 23 23 15 16 24 16 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 7 19 37 19 37 37 8 20 38 20 38 38 5 17 17 6 18 18 39 40 41 40 41 41 42 43 44 43 44 44 115.5773 115.5773 109.1833 108.3217 108.8632 109.018 113.9986 107.3061 108.3217 109.1834 108.8634 109.0179 107.3061 113.9983 110.0961 109.8027 108.9462 109.4883 108.769 109.7198 110.096 109.4884 108.769 109.8028 108.9462 109.7198 111.0941 109.2 109.9422 109.9422 109.2001 107.3872 109.5744 109.3101 110.0346 110.3336 110.4292 107.1235 109.639 109.9093 110.0637 109.6069 109.8719 107.7243 109.639 109.9093 110.0637 109.6069 109.872 107.7242 109.5744 109.3101 110.0346 110.3336 110.4291 107.1234 109.0878 109.8803 110.2482 110.2482 109.8803 107.4838 112.0263 104.9745 102.7385 116.3075 110.9694 108.8138 112.0264 104.9749 102.7388 116.3067 110.9694 108.8138 123.1725 109.0195 127.8068 123.1726 109.0195 127.8068 104.7409 110.2131 109.9326 111.3009 111.3261 109.2582 109.9327 104.7409 110.2131 111.3261 109.2582 111.3009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 22 22 20 20 20 12 12 12 13 13 13 17 17 17 11 11 11 13 13 13 17 17 17 11 11 11 12 12 12 17 17 17 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 11 11 11 15 15 15 18 18 18 11 11 11 14 14 14 18 18 18 11 11 11 14 14 14 15 15 15 14 14 14 16 16 16 23 23 23 12 12 12 16 16 16 23 23 23 12 12 12 14 14 14 23 23 23 15 15 15 16 16 16 24 24 24 13 13 13 16 16 16 24 24 24 13 13 13 15 15 15 24 24 24 1 1 7 7 37 37 2 2 8 8 38 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 19 19 21 21 21 20 20 22 22 22 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 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 5 17 39 40 41 6 18 42 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 19 37 1 19 37 1 19 37 7 25 26 7 25 26 7 25 26 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 2 20 38 2 20 38 2 20 38 7 27 28 7 27 28 7 27 28 8 31 32 8 31 32 8 31 32 10 35 36 10 35 36 10 35 36 7 29 30 7 29 30 7 29 30 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 3 5 3 5 3 5 4 6 4 6 4 -2.327 178.0449 -179.2827 60.9054 -59.5846 -2.3224 178.0416 -59.5855 -179.2836 60.9045 -59.3556 62.0729 179.6514 59.242 -179.3295 -61.751 175.6195 -62.952 54.6264 58.7463 -62.2763 -179.6538 -59.4157 179.5616 62.1842 -179.2752 59.7021 -57.6753 -59.2184 -179.7612 61.75 59.484 -61.0588 -179.5477 -176.5991 62.8581 -55.6307 65.2671 -174.0058 -48.924 -56.8875 63.8396 -171.0785 -177.7066 -56.9796 68.1023 59.2421 -61.7508 -179.3293 -59.3554 179.6516 62.0731 175.6198 54.6268 -62.9517 -59.2182 -179.7611 61.7502 59.4842 -61.0586 -179.5473 -176.5992 62.858 -55.6308 58.7463 -62.2764 -179.6539 -59.4158 179.5615 62.184 -179.2752 59.7021 -57.6753 65.2648 -174.008 -48.9267 -177.7087 -56.9816 68.0998 -56.8899 63.8373 -171.0814 -60.1714 60.2301 178.4661 60.4465 -179.1519 -60.9159 -179.3696 -58.968 59.268 60.6128 -178.661 -60.4715 -60.1941 60.5321 178.7216 179.919 -59.3548 58.8347 -60.5763 60.3919 178.6803 60.4085 -178.6232 -60.3348 179.711 -59.3208 58.9676 60.613 -178.6608 -60.4713 -60.194 60.5323 178.7218 179.9191 -59.3546 58.8349 -60.1715 60.2301 178.4661 60.4465 -179.1519 -60.9159 -179.3696 -58.968 59.2679 60.4086 -60.3347 -178.6231 -60.5762 178.6804 60.392 179.7111 58.9677 -59.3207 -100.6257 79.7684 134.9509 -44.6551 8.7806 -170.8254 -100.6272 79.7583 134.9493 -44.6651 8.7795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.901230 6.176264 7.352176 7.841057 4.865942 5.580913 6.853213 8.655720 3.764747 9.992252 2.438085 12.302661 0.000000 5.279596 6.362006 6.610284 5.737052 4.937879 5.272036 3.495937 3.507084 1.107529 3.493834 3.957875 2.178083 3.971291 2.177396 3.975321 2.189030 4.762090 4.675638 5.275352 5.071819 7.520256 6.613089 0.000000 6.362008 5.279617 5.737081 6.610235 5.271871 4.937859 3.507085 3.495936 3.493834 1.107529 3.957877 3.975321 2.177396 3.971288 2.178083 2.189030 4.675636 4.762086 5.071811 5.275309 6.613061 7.520201 4.345296 0.000000 2.811308 3.619820 5.119964 4.671109 4.900254 5.044596 2.188377 2.197982 3.352379 3.968767 1.108020 2.780624 3.499829 2.779498 3.505267 4.324780 2.774386 2.716915 4.241722 4.142107 6.535472 6.122924 4.165732 5.011312 0.000000 3.619856 2.811275 4.671080 5.119977 5.044553 4.900219 2.197981 2.188377 3.968768 3.352383 1.108020 3.505265 2.779499 3.499829 2.780629 4.324783 2.716908 2.774387 4.142092 4.241711 6.122880 6.535475 5.011312 4.165737 1.785822 0.000000 2.812618 5.878299 4.895598 6.079856 3.530900 6.172137 2.186764 3.390884 2.195532 3.980930 2.782930 1.106925 3.506052 2.791025 4.347071 3.505535 2.843840 4.504752 3.571542 5.536334 5.967467 7.322344 2.513436 5.025229 2.566770 3.792163 0.000000 3.621334 6.654747 4.249326 7.199556 2.423761 6.738848 2.194112 4.008785 2.194740 3.375564 3.503081 1.104240 2.794387 3.507781 4.350965 2.790843 2.838471 5.437248 2.880643 6.389703 5.050265 8.365220 2.515473 4.194334 3.787380 4.357856 1.778877 0.000000 4.549513 6.063787 3.427320 7.625102 2.819011 6.575854 2.205110 3.996255 3.356518 2.188205 3.503054 2.787320 1.107440 4.333797 3.503735 2.772014 2.761800 5.476749 2.666595 6.478916 4.242195 8.800702 4.177999 2.504101 4.356203 3.794292 3.796799 2.583316 0.000000 4.540351 4.678404 3.635779 6.908446 3.992830 5.882279 2.208528 3.376438 3.977750 2.193049 2.784248 3.511862 1.109353 4.339611 2.787439 3.501732 2.704112 4.591655 3.270864 5.719258 4.778047 8.148653 5.024294 2.505702 3.793422 2.570198 4.361110 3.806018 1.790284 0.000000 6.063796 4.549525 7.625125 3.427275 6.575841 2.819192 3.996256 2.205109 2.188206 3.356513 3.503055 3.503737 4.333796 1.107441 2.787316 2.772012 5.476751 2.761800 6.478941 2.666600 8.800717 4.242202 2.504102 4.177993 3.794293 4.356204 3.797277 4.353085 5.047810 5.059477 0.000000 4.678418 4.540337 6.908467 3.635773 5.882328 3.992980 3.376443 2.208527 2.193050 3.977749 2.784250 2.787443 4.339614 1.109353 3.511859 3.501732 4.591662 2.704113 5.719295 3.270888 8.148685 4.778097 2.505702 5.024292 2.570199 3.793422 2.576991 3.792858 5.059482 5.064860 1.790283 0.000000 5.878327 2.812641 6.079850 4.895565 6.172023 3.530802 3.390885 2.186764 3.980930 2.195532 2.782934 4.347072 2.791024 3.506050 1.106925 3.505537 4.504750 2.843835 5.536319 3.571494 7.322292 5.967410 5.025229 2.513436 3.792167 2.566777 5.066299 5.073298 3.797274 2.576986 3.796795 4.361108 0.000000 6.654764 3.621371 7.199567 4.249267 6.738749 2.423737 4.008786 2.194113 3.375564 2.194740 3.503083 4.350965 3.507780 2.794384 1.104241 2.790844 5.437246 2.838467 6.389703 2.880594 8.365194 5.050200 4.194333 2.515473 4.357858 3.787386 5.073297 5.075870 4.353084 3.792854 2.583309 3.806013 1.778877 0.000000 5.874347 6.648536 5.751223 7.037590 4.289311 5.809912 3.372286 3.995184 2.191287 2.196012 4.323982 2.779898 2.780084 3.500519 3.505355 1.107783 4.568169 5.465469 4.655649 5.958597 6.441249 7.925635 2.522078 2.525417 5.046659 5.048040 3.791360 2.575648 2.557246 3.790938 3.779815 4.352632 4.359813 3.800048 0.000000 6.648527 5.874371 7.037631 5.751168 5.809822 4.289419 3.995185 3.372288 2.196011 2.191287 4.323983 3.505354 3.500519 2.780084 2.779901 1.107783 5.465469 4.568171 5.958615 4.655629 7.925649 6.441220 2.525416 2.522077 5.048039 5.046663 4.359812 3.800046 3.779816 4.352632 2.557244 3.790936 3.791361 2.575651 1.786547 0.000000 2.416131 5.157406 2.361247 7.375587 3.333820 7.140851 2.193058 4.138215 4.725661 4.212775 2.682240 3.544663 2.814593 4.975757 4.489995 5.044109 1.101407 5.077713 2.152304 6.537230 3.845336 8.808442 5.646395 4.893661 3.006734 2.408027 3.803587 3.877340 3.223592 2.559979 5.997070 5.184203 4.351203 5.592704 5.297742 6.053689 0.000000 5.157473 2.416131 7.375602 2.361246 7.140886 3.333826 4.138234 2.193059 4.212762 4.725662 2.682265 4.489998 4.975771 2.814572 3.544664 5.044100 5.077739 1.101407 6.537264 2.152302 8.808457 3.845338 4.893640 5.646396 2.408057 3.006769 4.351205 5.592707 5.997083 5.184221 3.223561 2.559953 3.803599 3.877329 6.053681 5.297726 5.142237 0.000000 5.343460 9.198512 2.059358 11.541834 3.801538 10.984411 5.670830 8.055350 7.799681 7.030686 6.779397 6.495512 5.538465 8.638959 7.947171 7.700724 4.438383 9.215754 3.315629 10.587405 1.098436 12.929758 8.486022 7.229603 7.149708 6.561505 6.876101 6.051936 5.002836 5.250035 9.601614 8.956668 7.777391 8.977153 7.342606 8.758827 4.264368 9.374819 0.000000 5.336711 9.069776 2.133610 11.067402 2.718016 10.309912 5.023413 7.454784 6.740819 6.039085 6.388744 5.565647 4.681215 7.812658 7.212073 6.487307 4.139254 8.800975 2.735665 10.042687 1.102867 12.374879 7.321158 6.168743 6.879538 6.401975 6.111616 4.911480 3.868082 4.671823 8.692842 8.237556 7.235144 8.154723 5.943197 7.513544 4.330871 9.065686 1.817421 0.000000 4.647538 9.466487 2.129944 11.328326 2.724857 10.929991 5.329627 7.882486 7.157742 6.966074 6.609648 5.751944 5.506007 8.152539 7.983534 7.283264 4.107553 9.126565 2.721713 10.471989 1.102690 12.703914 7.653693 7.333877 6.819315 6.677162 5.979635 5.138870 4.866935 5.571532 9.141955 8.343844 8.056058 8.993488 6.826169 8.370451 4.362133 9.176073 1.817548 1.798460 0.000000 9.466536 4.647501 11.328301 2.129945 10.929984 2.724842 7.882490 5.329627 6.966115 7.157729 6.609644 7.983566 8.152522 5.506047 5.751917 7.283285 9.126560 4.107538 10.471997 2.721722 12.703878 1.102690 7.333938 7.653666 6.677174 6.819287 8.056101 8.993521 9.141945 8.343803 4.866986 5.571586 5.979579 5.138843 8.370474 6.826196 9.176026 4.362107 13.271789 12.754856 13.184524 0.000000 9.198602 5.343476 11.541849 2.059359 10.984447 3.801539 8.055361 5.670821 7.030670 7.799637 6.779416 7.947180 8.638941 5.538453 6.495467 7.700681 9.215781 4.438385 10.587442 3.315631 12.929770 1.098436 7.229587 8.485963 6.561549 7.149726 7.777420 8.977157 9.601594 8.956646 5.002799 5.250048 6.876058 6.051867 8.758785 7.342545 9.374815 4.264370 13.557922 13.067168 13.271840 1.817548 0.000000 9.069906 5.336698 11.067441 2.133610 10.309966 2.718032 7.454825 5.023425 6.039136 6.740773 6.388785 7.212143 7.812644 4.681273 5.565586 6.487296 8.801028 4.139267 10.042754 2.735660 12.374909 1.102867 6.168818 7.321077 6.402059 6.879555 7.235252 8.154789 8.692833 8.237520 3.868119 4.671936 6.111534 4.911381 7.513537 5.943161 9.065697 4.330902 13.067186 12.364966 12.754922 1.798459 1.817421 0.000000 0.4865241 0.1271619 0.1210673 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= 261 265 265 266 267 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 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= 17020 NPrTT= 83962 LenC2= 14631 LenP2D= 45582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.18D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1842.04774999068 -1841.86858396285 0.179166027827 -1842.36524783201 -0.496663869156 -1842.18367355898 0.181574273025 -1842.49511067228 -0.311437113302 -1842.54791498194 -0.052804309656 -1842.54939050684 -0.001475524903 -1842.54968220910 -0.000291702257 -1842.54970405460 -0.000021845503 -1842.54900008532 0.000703969285 -1842.54900065588 -0.000000570560 -1842.54900030384 0.000000352043 -1842.54900124858 -0.000000944742 -1842.54900128587 -0.000000037290 -1842.54900128685 -0.000000000986 -1842.54900128694 -0.000000000085 -1842.54900128704 -0.000000000101 -1842.54900128694 0.000000000101 -1842.54900129 18 1.837111436300e+03 -9.035105492547e+03 3.008762857437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85219697e-04 -1.54649794e-01 -3.51835125e-05 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 17 17 8 8 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 0.006862275 0.033965002 0.033969496 -0.006874678 0.033972810 -0.033975450 -0.002066257 0.016340453 -0.002903062 0.002029880 0.016366893 0.002893994 0.017937643 -0.036210393 -0.002530790 -0.017957142 -0.036343218 0.002543112 0.000341104 -0.009798925 0.008045381 -0.000395005 -0.009806457 -0.008037610 0.001549486 0.007285113 -0.007629303 -0.001504399 0.007284704 0.007709257 0.000071866 -0.004712522 0.000000860 -0.006769110 -0.009717869 0.012050455 -0.005001592 -0.003887146 -0.011462965 0.004987462 -0.003923902 0.011367766 0.006771657 -0.009716328 -0.012146248 -0.000063589 -0.004572040 0.000054072 -0.012688080 -0.024114002 -0.025114167 0.012680332 -0.024132996 0.025112651 -0.006117481 0.029130078 0.002814568 0.006192272 0.029232774 -0.002839392 0.023279027 -0.006236475 -0.000193904 -0.023273832 -0.006280983 0.000268256 -0.000003321 -0.003164377 0.006195028 0.000000967 -0.003168704 -0.006233158 0.003917537 0.003309102 0.006406236 -0.003923120 0.003287141 -0.006386598 0.000447714 0.007822633 0.003612482 0.007526232 -0.000510565 -0.005357676 0.008486405 0.000012563 0.005449242 -0.001922162 0.006195655 -0.006678802 -0.008511499 0.000007386 -0.005451102 0.001941984 0.006216857 0.006714188 -0.000458078 0.007829839 -0.003586449 -0.007525089 -0.000521741 0.005366932 0.006320988 -0.004230548 0.000239812 -0.006261715 -0.004183381 -0.000238649 -0.000341330 0.005749699 -0.003243412 0.000345597 0.005779259 0.003255991 0.000024397 0.006488897 0.000317422 0.001149371 -0.006936247 -0.003460004 0.001119593 -0.006851372 0.002816565 -0.001117106 -0.006871034 -0.002836853 -0.000059788 0.006518422 -0.000314070 -0.001149415 -0.006904049 0.003415900 0.036343218 0.011422647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1842.59256351803 -1842.59261455151 -0.000051033478 -1842.59261259039 0.000001961115 -1842.59303791553 -0.000425325143 -1842.59303883504 -0.000000919503 -1842.59303823840 0.000000596638 -1842.59303905658 -0.000000818183 -1842.59303910136 -0.000000044778 -1842.59303910334 -0.000000001983 -1842.59303910355 -0.000000000208 -1842.59303910355 0.000000000001 -1842.59303910 11 1.835477543135e+03 -8.901222743072e+03 2.942503973928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693105 -100.693104 -18.821979 -18.821979 -18.775257 -18.775257 -10.044624 -10.044616 -9.977525 -9.977524 -9.959366 -9.959366 -9.931157 -9.931151 -9.903876 -9.903873 -9.900404 -9.900402 -9.899325 -9.889370 -9.886519 -9.886518 -9.171618 -9.171614 -6.997434 -6.997434 -6.983959 -6.983958 -6.983438 -6.983437 -1.022569 -1.022564 -0.944792 -0.944766 -0.813211 -0.786997 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2.580974 2.718542 2.136300 2.595668 3.069032 2.741002 2.276101 2.216570 2.148372 2.774908 2.743813 2.675131 2.620057 2.481764 2.901242 2.812460 2.888608 2.818123 2.634722 2.624618 2.446748 3.038972 3.058741 2.876356 2.804600 2.941623 2.867331 2.806962 3.047145 2.694974 2.733021 2.818048 2.653149 3.024662 3.099979 3.001823 3.056766 2.895865 3.293879 3.056370 2.922512 3.375366 3.025177 3.040769 2.890605 2.838193 2.871439 2.981138 2.890362 2.925992 2.929408 2.904654 3.040280 3.096401 2.959756 3.007472 3.230932 3.126161 3.268477 5.079874 5.140464 5.387667 5.352967 16.518915 16.519009 16.516812 16.577043 16.575528 16.512029 34.787835 34.798766 57.412615 57.406312 57.391159 57.390629 57.409358 57.405998 57.412238 57.418671 57.401740 57.402831 57.356564 57.399326 57.400466 57.386524 57.388017 57.396750 105.848453 105.847970 105.841010 105.841172 561.811068 561.831013 1.835477543135D+03 PT7739.500S 2017-07-30T07:00:57.000+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 Cl Cl O O 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 0.022232 0.022228 -0.217330 -0.217283 -0.211356 -0.211291 0.480619 0.480683 -0.147847 -0.147881 -0.618133 -0.535551 -0.562036 -0.562069 -0.535515 -0.449691 -0.731753 -0.731766 0.307668 0.307630 -0.525971 -0.525996 0.210303 0.210339 0.231721 0.231705 0.216142 0.264172 0.274030 0.194191 0.274073 0.194224 0.216144 0.264145 0.205211 0.205173 0.336431 0.336441 0.242362 0.238828 0.241789 0.241799 0.242388 0.238796 0.00000 -18.77526 -10.04462 -10.04462 -9.97753 -9.97752 -9.95937 -9.95937 -9.93116 -9.93115 -9.90388 -9.90387 -9.90040 -9.90040 -9.89932 -9.88937 -9.88652 -9.88652 -9.17162 -9.17161 -6.99743 -6.99743 -6.98396 -6.98396 -6.98344 -6.98344 -1.02257 -1.02256 -0.94479 -0.94477 -0.81321 -0.78700 -0.76803 -0.71692 -0.70706 -0.69826 -0.68718 -0.68322 -0.62979 -0.62113 -0.60763 -0.60558 -0.54659 -0.53286 -0.53185 -0.50981 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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-0.59979 -0.17890 0.19658 0.03242 -0.20486 -0.28623 -0.02505 -0.02473 -0.00251 0.45387 1.11258 0.05548 1.34506 0.10205 -0.68577 0.17348 -0.30378 0.41616 -0.72218 -0.08084 -0.49739 -0.31639 0.07578 -0.06795 0.35939 0.29523 0.02444 0.09408 0.00659 0.17769 0.21281 0.16523 0.06784 -0.07956 0.13094 -0.03827 -0.01706 -0.04731 -0.06323 0.04040 0.00630 0.03053 0.37707 -0.37669 0.14971 -0.08221 0.00217 0.00145 -0.00815 0.01234 -0.01505 0.00617 -0.02408 0.01891 0.01131 -0.02780 -0.12341 -0.12337 0.02683 0.00582 0.00271 -0.00316 -0.00056 -0.00110 0.00002 0.00101 -0.00057 -0.00640 -0.00388 0.00741 0.04229 -0.04180 -0.00102 0.00039 -0.00463 0.00357 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74384 1.22402 0.97448 1.01127 1.08537 0.92874 1.80246 1.79540 1.78919 0.22767 0.22844 0.22892 0.91547 0.82350 0.74478 0.97861 0.84484 0.70230 0.74384 1.22402 0.97448 1.01127 1.08537 0.92874 1.80246 1.79539 1.78919 0.22767 0.22844 0.22892 0.91547 0.82349 0.74479 0.97861 0.84483 0.70231 1.13244 0.85924 0.95561 0.89277 1.00598 1.21447 1.18619 0.19711 0.42086 0.39394 1.13244 0.85924 0.95561 0.89277 1.00597 1.21447 1.18620 0.19710 0.42087 0.39394 1.13254 0.85912 0.97833 0.85400 1.26736 1.03553 1.07152 0.41640 0.26483 0.33768 1.13254 0.85912 0.97833 0.85400 1.26737 1.03553 1.07151 0.41639 0.26485 0.33766 1.17437 0.81392 0.71967 0.51409 0.83970 0.85662 0.87533 -0.07139 -0.12290 -0.06854 1.17437 0.81392 0.71967 0.51409 0.83970 0.85661 0.87533 -0.07139 -0.12290 -0.06854 1.17432 0.81409 0.71805 0.60575 0.84830 0.86965 0.89410 0.01624 0.05937 0.11524 1.17432 0.81409 0.71805 0.60575 0.84830 0.86965 0.89410 0.01624 0.05937 0.11524 1.17428 0.81402 0.71622 0.69802 0.85016 0.88266 0.93121 0.07480 0.13641 0.31684 1.17426 0.81411 0.71680 0.67942 0.90246 0.89166 0.87640 0.15470 0.17154 0.14816 1.17429 0.81411 0.71789 0.69127 0.89684 0.88732 0.87415 0.15373 0.16222 0.15218 1.17429 0.81411 0.71789 0.69127 0.89684 0.88732 0.87415 0.15373 0.16221 0.15218 1.17426 0.81411 0.71680 0.67941 0.90246 0.89166 0.87640 0.15470 0.17154 0.14816 1.17429 0.81419 0.72004 0.65515 0.92103 0.88190 0.85544 0.22213 0.15439 0.05625 1.17453 0.81373 0.71961 0.90896 0.89476 0.85785 0.78392 0.12442 0.15028 0.21396 1.17453 0.81373 0.71961 0.90896 0.89476 0.85784 0.78393 0.12443 0.15027 0.21396 1.17465 0.81381 0.80266 0.24814 0.86765 0.80571 0.75752 0.03254 0.08898 0.11308 1.17465 0.81381 0.80266 0.24814 0.86766 0.80569 0.75753 0.03253 0.08900 0.11306 1.17437 0.81432 0.75231 0.67455 0.69800 0.94917 0.98256 0.07594 0.17728 0.20350 1.17437 0.81432 0.75231 0.67455 0.69799 0.94918 0.98257 0.07594 0.17728 0.20350 0.51777 0.27043 0.51777 0.27043 0.51213 0.25844 0.51213 0.25844 0.51240 0.27093 0.51155 0.22628 0.51499 0.26106 0.51390 0.27869 0.51499 0.26107 0.51390 0.27869 0.51240 0.27093 0.51155 0.22628 0.51452 0.28254 0.51452 0.28254 0.50781 0.17743 0.50781 0.17743 0.51255 0.24905 0.50961 0.24830 0.50906 0.24241 0.50906 0.24241 0.51255 0.24905 0.50961 0.24830 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 Cl Cl O O 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 -0.049295 -0.049292 -0.258613 -0.258615 -0.217304 -0.217297 0.469124 0.469125 -0.115111 -0.115111 -0.594601 -0.529507 -0.524001 -0.523999 -0.529508 -0.454821 -0.642011 -0.642011 0.295281 0.295274 -0.502004 -0.502004 0.211797 0.211796 0.229428 0.229429 0.216668 0.262169 0.223946 0.207413 0.223940 0.207414 0.216669 0.262168 0.202943 0.202942 0.314761 0.314761 0.238404 0.242092 0.248533 0.248534 0.238404 0.242092 0.00000 -1.21212134e-05 -4.95049020e-01 1.96192695e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.2583 0.0000 1.2583 -118.2430 -151.3814 -148.6478 0.0005 -21.6057 -0.0001 21.1811 -11.9573 -9.2237 0.0005 -21.6057 -0.0001 -0.0061 -101.9930 0.0004 -0.0045 -4.4560 -0.0015 0.0023 -30.4151 -0.0005 3.2371 -6490.8734 -1767.7871 -1218.1332 0.0193 -735.8682 0.0209 0.0033 -269.7537 0.0026 -1847.4744 -1695.2688 -489.3893 -0.0031 -117.1614 0.0033 0 -1842.5930391 7.482E-9 3.014E-5 15.7475954,-8.889971,-6.8576244,0.0003379,-16.0632745,-0.000089 C01 [X(C16H22Cl2O4)] -0.0000121 -0.495049 0.0000196 @ -0.000002283 -0.000004925 0.000004662 0.000001816 -0.000005338 -0.000004327 -0.000063301 -0.000045066 0.000118809 0.000064926 -0.000048103 -0.000115828 -0.000006250 -0.000025000 0.000039088 0.000007734 -0.000028988 -0.000033989 -0.000020073 -0.000047682 0.000012856 0.000020896 -0.000046360 -0.000013161 -0.000029023 -0.000023076 -0.000006224 0.000029107 -0.000022769 0.000006122 -0.000000009 -0.000010008 -0.000000048 -0.000004306 0.000013130 -0.000025891 -0.000007532 0.000031797 0.000027237 0.000007567 0.000032482 -0.000027231 0.000004432 0.000012568 0.000025950 -0.000000030 0.000012178 -0.000000168 -0.000011987 0.000027997 -0.000007986 0.000014208 0.000024698 0.000011773 0.000092296 0.000058526 -0.000126060 -0.000098970 0.000068492 0.000114370 0.000003110 -0.000014740 0.000006244 -0.000002832 -0.000014944 -0.000006112 0.000000306 0.000006386 0.000000466 -0.000000281 0.000006396 -0.000000421 0.000003866 0.000006485 0.000000252 -0.000004027 0.000006289 -0.000000158 -0.000004383 0.000002952 0.000013967 -0.000007156 0.000003845 0.000008859 0.000010875 -0.000007859 0.000001137 0.000008360 -0.000001830 -0.000006651 -0.000011136 -0.000008088 -0.000001044 -0.000008430 -0.000001854 0.000006738 0.000004282 0.000002903 -0.000014084 0.000007557 0.000004136 -0.000009051 -0.000000309 -0.000000271 0.000000452 0.000000311 -0.000000333 -0.000000508 0.000003288 0.000000799 0.000011970 -0.000002828 0.000001024 -0.000011966 0.000001928 0.000000107 0.000009509 -0.000004638 0.000002668 0.000014987 -0.000008736 0.000014263 0.000013831 0.000009073 0.000014324 -0.000014005 -0.000001845 0.000000096 -0.000009428 0.000004425 0.000002695 -0.000014938 327.07479999999975 AuxInfo=1/0/N:21,22,16,12,13,14,15,11,9,10,17,18,19,20,7,8,1,2,5,6,3,4/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:44ClClOOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s8;s7s9;s7s10;s8s9;s8s10;s9s10;s1s7;s2s8;s3s5s17;s4s6s18;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000103030 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.07479999999975 0 1 AuxInfo=1/0/N:21,22,16,12,13,14,15,11,9,10,17,18,19,20,7,8,1,2,5,6,3,4/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:44ClClOOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s8;s7s9;s7s10;s8s9;s8s10;s9s10;s1s7;s2s8;s3s5s17;s4s6s18;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18890.inp" -scrdir="/scratch/" chk=000103030-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103030 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000484 0.000092 0.014485 0.003930 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.575224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.6481375858 280 640 280 92 92 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 0 327.07479999999975 AuxInfo=1/0/N:21,22,16,12,13,14,15,11,9,10,17,18,19,20,7,8,1,2,5,6,3,4/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:44ClClOOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s8;s7s9;s7s10;s8s9;s8s10;s9s10;s1s7;s2s8;s3s5s17;s4s6s18;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.147294 0.000000 3.498249 7.415209 0.000000 7.415274 3.498274 9.542305 0.000000 3.399449 7.772507 2.328694 9.091612 0.000000 7.772580 3.399362 9.091607 2.328695 8.629393 0.000000 2.880083 4.719121 3.653145 6.080224 3.132462 5.648119 0.000000 4.719143 2.880081 6.080225 3.653130 5.648084 3.132498 2.568773 0.000000 4.702369 5.428931 5.875953 5.320991 4.499763 4.720661 2.536931 2.548945 0.000000 5.428934 4.702382 5.321018 5.875912 4.720533 4.499772 2.548947 2.536929 2.526937 0.000000 3.286928 3.286901 4.771185 4.771194 4.619280 4.619296 1.557603 1.557604 2.959075 2.959076 0.000000 3.288101 5.656500 4.534104 6.140728 3.151966 5.815377 1.555065 3.000950 1.550050 2.974806 2.536960 0.000000 4.264120 4.957769 3.777460 6.629818 3.456385 5.636209 1.566668 2.988101 2.967697 1.551899 2.532739 2.541744 0.000000 4.957777 4.264118 6.629839 3.777436 5.636210 3.456521 2.988103 1.566666 1.551899 2.967695 2.532740 2.542459 3.589701 0.000000 5.656518 3.288121 6.140735 4.534064 5.815281 3.151939 3.000951 1.555064 2.974806 1.550050 2.536962 3.600438 2.542458 2.541741 0.000000 5.649512 5.649524 5.951019 5.950976 4.724974 4.725063 2.984829 2.984829 1.551105 1.551105 3.575538 2.537250 2.533860 2.533859 2.537251 0.000000 1.921295 5.519442 2.382040 7.251045 2.497679 7.028632 1.542790 3.914427 3.941569 3.884882 2.521943 2.598068 2.504530 4.420575 4.371165 4.405563 0.000000 5.519482 1.921291 7.251034 2.382041 7.028615 2.497676 3.914429 1.542790 3.884882 3.941566 2.521946 4.371167 4.420572 2.504530 2.598063 4.405563 5.043348 0.000000 2.746317 6.935575 1.396323 8.630769 1.250141 8.229022 2.608330 5.165495 4.614280 4.484883 3.934519 3.211547 3.015692 5.475052 5.366358 4.852109 1.527746 6.437774 0.000000 6.935619 2.746321 8.630752 1.396324 8.228992 1.250140 5.165489 2.608320 4.484884 4.614246 3.934517 5.366362 5.475026 3.015700 3.211507 4.852091 6.437768 1.527745 7.757424 0.000000 4.706408 8.850497 1.484737 10.935016 2.737487 10.383458 4.927682 7.410032 6.901266 6.343839 6.176247 5.580958 4.865922 7.841075 7.352146 6.853230 3.764747 8.655699 2.438084 9.992219 0.000000 8.850582 4.706402 10.935024 1.484737 10.383482 2.737488 7.410046 4.927679 6.343855 6.901230 6.176264 7.352176 7.841057 4.865942 5.580913 6.853213 8.655721 3.764747 9.992252 2.438086 12.302661 0.000000 5.279597 6.362007 6.610284 5.737051 4.937879 5.272036 3.495937 3.507085 1.107529 3.493835 3.957875 2.178083 3.971292 2.177397 3.975321 2.189031 4.762090 4.675638 5.275352 5.071819 7.520257 6.613089 0.000000 6.362009 5.279618 5.737080 6.610234 5.271871 4.937859 3.507085 3.495936 3.493834 1.107529 3.957876 3.975320 2.177396 3.971288 2.178083 2.189030 4.675637 4.762086 5.071810 5.275308 6.613061 7.520201 4.345296 0.000000 2.811309 3.619820 5.119964 4.671109 4.900255 5.044596 2.188376 2.197982 3.352379 3.968768 1.108020 2.780624 3.499830 2.779498 3.505267 4.324780 2.774386 2.716915 4.241722 4.142107 6.535472 6.122924 4.165732 5.011312 0.000000 3.619856 2.811275 4.671080 5.119976 5.044554 4.900219 2.197981 2.188378 3.968768 3.352383 1.108019 3.505265 2.779500 3.499830 2.780629 4.324782 2.716908 2.774387 4.142091 4.241711 6.122881 6.535475 5.011312 4.165737 1.785822 0.000000 2.812618 5.878300 4.895597 6.079856 3.530900 6.172137 2.186764 3.390884 2.195532 3.980930 2.782931 1.106925 3.506053 2.791026 4.347071 3.505536 2.843840 4.504753 3.571542 5.536334 5.967467 7.322344 2.513437 5.025229 2.566770 3.792163 0.000000 3.621333 6.654747 4.249326 7.199556 2.423760 6.738848 2.194113 4.008785 2.194741 3.375565 3.503081 1.104241 2.794387 3.507782 4.350965 2.790843 2.838471 5.437248 2.880642 6.389703 5.050265 8.365220 2.515474 4.194334 3.787380 4.357856 1.778877 0.000000 4.549513 6.063787 3.427319 7.625102 2.819012 6.575854 2.205110 3.996255 3.356518 2.188205 3.503053 2.787320 1.107440 4.333798 3.503736 2.772014 2.761800 5.476750 2.666594 6.478916 4.242196 8.800702 4.177999 2.504101 4.356204 3.794293 3.796799 2.583315 0.000000 4.540352 4.678404 3.635779 6.908445 3.992831 5.882278 2.208529 3.376438 3.977751 2.193049 2.784248 3.511862 1.109353 4.339612 2.787438 3.501732 2.704113 4.591655 3.270863 5.719258 4.778048 8.148653 5.024294 2.505701 3.793422 2.570199 4.361110 3.806018 1.790284 0.000000 6.063796 4.549525 7.625124 3.427274 6.575841 2.819191 3.996256 2.205109 2.188206 3.356513 3.503054 3.503737 4.333796 1.107440 2.787316 2.772012 5.476751 2.761800 6.478940 2.666600 8.800717 4.242202 2.504103 4.177993 3.794292 4.356204 3.797277 4.353085 5.047810 5.059477 0.000000 4.678419 4.540337 6.908467 3.635772 5.882329 3.992979 3.376443 2.208527 2.193050 3.977750 2.784250 2.787444 4.339615 1.109353 3.511860 3.501733 4.591663 2.704113 5.719295 3.270888 8.148686 4.778097 2.505702 5.024293 2.570199 3.793422 2.576992 3.792859 5.059483 5.064860 1.790283 0.000000 5.878328 2.812642 6.079850 4.895564 6.172024 3.530801 3.390886 2.186764 3.980931 2.195532 2.782934 4.347072 2.791024 3.506051 1.106925 3.505536 4.504751 2.843835 5.536319 3.571494 7.322293 5.967410 5.025230 2.513436 3.792168 2.566778 5.066299 5.073298 3.797275 2.576986 3.796794 4.361109 0.000000 6.654764 3.621371 7.199566 4.249267 6.738750 2.423737 4.008785 2.194112 3.375564 2.194739 3.503082 4.350964 3.507780 2.794383 1.104241 2.790843 5.437246 2.838466 6.389702 2.880593 8.365194 5.050200 4.194333 2.515473 4.357857 3.787385 5.073297 5.075869 4.353083 3.792853 2.583308 3.806013 1.778877 0.000000 5.874347 6.648536 5.751222 7.037590 4.289310 5.809912 3.372286 3.995184 2.191287 2.196012 4.323981 2.779898 2.780084 3.500519 3.505356 1.107784 4.568169 5.465470 4.655648 5.958598 6.441249 7.925636 2.522078 2.525417 5.046659 5.048040 3.791359 2.575648 2.557246 3.790938 3.779816 4.352633 4.359813 3.800048 0.000000 6.648527 5.874371 7.037631 5.751167 5.809823 4.289418 3.995185 3.372287 2.196011 2.191287 4.323983 3.505354 3.500519 2.780083 2.779900 1.107784 5.465470 4.568170 5.958615 4.655628 7.925650 6.441220 2.525417 2.522077 5.048039 5.046663 4.359812 3.800047 3.779816 4.352632 2.557244 3.790937 3.791361 2.575650 1.786547 0.000000 2.416132 5.157406 2.361247 7.375587 3.333821 7.140850 2.193058 4.138215 4.725661 4.212775 2.682239 3.544663 2.814592 4.975757 4.489994 5.044108 1.101407 5.077713 2.152304 6.537229 3.845337 8.808442 5.646395 4.893660 3.006734 2.408027 3.803587 3.877339 3.223591 2.559978 5.997070 5.184203 4.351203 5.592703 5.297742 6.053688 0.000000 5.157473 2.416132 7.375602 2.361246 7.140886 3.333826 4.138233 2.193059 4.212762 4.725662 2.682265 4.489997 4.975771 2.814572 3.544663 5.044099 5.077739 1.101407 6.537263 2.152302 8.808456 3.845338 4.893640 5.646396 2.408056 3.006768 4.351204 5.592707 5.997083 5.184221 3.223560 2.559952 3.803599 3.877328 6.053681 5.297726 5.142237 0.000000 5.343460 9.198512 2.059358 11.541834 3.801538 10.984411 5.670831 8.055350 7.799681 7.030687 6.779397 6.495512 5.538465 8.638960 7.947171 7.700724 4.438383 9.215754 3.315630 10.587405 1.098436 12.929758 8.486023 7.229603 7.149709 6.561505 6.876101 6.051936 5.002836 5.250035 9.601614 8.956669 7.777391 8.977152 7.342605 8.758827 4.264369 9.374819 0.000000 5.336711 9.069776 2.133610 11.067402 2.718017 10.309912 5.023413 7.454785 6.740820 6.039085 6.388744 5.565647 4.681215 7.812659 7.212073 6.487307 4.139254 8.800976 2.735666 10.042688 1.102868 12.374879 7.321159 6.168743 6.879539 6.401975 6.111616 4.911480 3.868082 4.671824 8.692842 8.237557 7.235144 8.154723 5.943196 7.513544 4.330871 9.065686 1.817421 0.000000 4.647538 9.466487 2.129945 11.328325 2.724857 10.929990 5.329627 7.882487 7.157743 6.966075 6.609648 5.751945 5.506007 8.152540 7.983534 7.283265 4.107553 9.126565 2.721714 10.471989 1.102689 12.703914 7.653694 7.333878 6.819315 6.677162 5.979635 5.138870 4.866936 5.571533 9.141956 8.343845 8.056058 8.993488 6.826169 8.370451 4.362133 9.176073 1.817548 1.798460 0.000000 9.466537 4.647500 11.328301 2.129945 10.929985 2.724842 7.882490 5.329626 6.966115 7.157728 6.609644 7.983565 8.152523 5.506047 5.751917 7.283285 9.126561 4.107538 10.471996 2.721722 12.703878 1.102690 7.333938 7.653666 6.677173 6.819286 8.056102 8.993521 9.141945 8.343803 4.866986 5.571586 5.979579 5.138843 8.370474 6.826196 9.176025 4.362107 13.271789 12.754856 13.184525 0.000000 9.198602 5.343475 11.541848 2.059359 10.984447 3.801539 8.055360 5.670820 7.030670 7.799637 6.779416 7.947180 8.638941 5.538453 6.495466 7.700681 9.215781 4.438384 10.587441 3.315631 12.929770 1.098435 7.229587 8.485962 6.561548 7.149725 7.777420 8.977157 9.601593 8.956645 5.002799 5.250048 6.876058 6.051866 8.758785 7.342544 9.374814 4.264370 13.557921 13.067168 13.271840 1.817547 0.000000 9.069906 5.336698 11.067440 2.133610 10.309966 2.718032 7.454825 5.023425 6.039135 6.740773 6.388785 7.212143 7.812644 4.681273 5.565586 6.487296 8.801028 4.139266 10.042754 2.735660 12.374909 1.102868 6.168817 7.321077 6.402059 6.879554 7.235253 8.154789 8.692832 8.237519 3.868118 4.671936 6.111534 4.911381 7.513537 5.943161 9.065697 4.330902 13.067186 12.364966 12.754922 1.798460 1.817421 0.000000 C16H22Cl2O4 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 0 327.07479999999975 AuxInfo=1/0/N:21,22,16,12,13,14,15,11,9,10,17,18,19,20,7,8,1,2,5,6,3,4/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:44ClClOOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s8;s7s9;s7s10;s8s9;s8s10;s9s10;s1s7;s2s8;s3s5s17;s4s6s18;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4865240 0.1271619 0.1210673 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= 17020 NPrTT= 83962 LenC2= 14631 LenP2D= 45582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.18D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1842.11261126657 -1841.87194337174 0.240667894826 -1842.39777853509 -0.525835163351 -1842.16990295789 0.227875577197 -1842.54956109129 -0.379658133392 -1842.59071342590 -0.041152334614 -1842.59298719258 -0.002273766677 -1842.59327355911 -0.000286366530 -1842.59330343916 -0.000029880051 -1842.59330832352 -0.000004884362 -1842.59286036664 0.000447956875 -1842.59286096036 -0.000000593716 -1842.59286082615 0.000000134211 -1842.59286101897 -0.000000192821 -1842.59286103120 -0.000000012225 -1842.59286103341 -0.000000002209 -1842.59286103342 -0.000000000010 -1842.59286103352 -0.000000000106 -1842.59286103 18 1.835478291619e+03 -8.901223630978e+03 2.942504340740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944422. 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= 39340 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= 1.73D-14 1.00D-09 XBig12= 2.34D+02 3.85D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.50D+02 3.22D+00. 132 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.45D-01 7.92D-02. 132 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.58D-04 1.42D-03. 82 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 4.46D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.53D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.35D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.708 0.001 178.802 11.990 0.000 174.423 305.262 0.001 342.121 13.758 -0.001 341.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5330.900S 2017-07-30T07:23:44.000+02:00 -100.69310 -100.69310 -18.82198 -18.82198 -18.77526 -18.77526 -10.04462 -10.04461 -9.97752 -9.97752 -9.95937 -9.95937 -9.93115 -9.93114 -9.90386 -9.90386 -9.90039 -9.90039 -9.89933 -9.88937 -9.88651 -9.88651 -9.17161 -9.17161 -6.99743 -6.99743 -6.98396 -6.98395 -6.98343 -6.98343 -1.02257 -1.02256 -0.94479 -0.94477 -0.81320 -0.78699 -0.76803 -0.71692 -0.70706 -0.69825 -0.68718 -0.68322 -0.62979 -0.62112 -0.60763 -0.60558 -0.54659 -0.53286 -0.53184 -0.50981 -0.49624 -0.47044 -0.46104 -0.45957 -0.43787 -0.43619 -0.43300 -0.42207 -0.40875 -0.40679 -0.40437 -0.40363 -0.39731 -0.39530 -0.39256 -0.38300 -0.37061 -0.36312 -0.35639 -0.35344 -0.35288 -0.34658 -0.33680 -0.33494 -0.31961 -0.31958 -0.29639 -0.29507 -0.29408 -0.28983 -0.28956 -0.27454 -0.27191 -0.26809 -0.26576 -0.26265 -0.25754 -0.25481 -0.25369 -0.24690 -0.23615 -0.23203 -0.08858 -0.08714 -0.00739 -0.00611 0.03424 0.03720 0.06413 0.08170 0.08178 0.08711 0.10029 0.10236 0.10306 0.11849 0.12050 0.12256 0.12847 0.13200 0.13978 0.14243 0.14724 0.14980 0.15345 0.15799 0.15987 0.16566 0.16638 0.17066 0.17831 0.18113 0.18240 0.18932 0.19299 0.19816 0.20036 0.20104 0.21510 0.21919 0.22785 0.23067 0.23085 0.23462 0.23477 0.24203 0.24691 0.25232 0.25552 0.25968 0.26959 0.27200 0.28030 0.28435 0.28579 0.29368 0.30966 0.31843 0.32620 0.33608 0.34005 0.34118 0.34850 0.35828 0.36253 0.37908 0.39466 0.39733 0.41050 0.41456 0.43460 0.44262 0.44316 0.44926 0.45826 0.47069 0.47344 0.49122 0.49201 0.49913 0.50273 0.50425 0.51109 0.52005 0.52471 0.54033 0.54167 0.55698 0.57339 0.57750 0.59216 0.63031 0.63770 0.65692 0.66854 0.68718 0.69259 0.69778 0.71344 0.71932 0.72069 0.72226 0.72790 0.74072 0.75017 0.77774 0.78047 0.80295 0.80789 0.81863 0.83295 0.83684 0.83784 0.84668 0.87073 0.87659 0.89905 0.90727 0.91266 0.95656 0.97482 0.97642 0.98893 1.00581 1.02857 1.03287 1.03833 1.04658 1.04703 1.05046 1.06438 1.06582 1.07933 1.08196 1.09380 1.09760 1.12251 1.14735 1.16232 1.16808 1.18345 1.20802 1.22672 1.24001 1.25198 1.27132 1.27221 1.29083 1.30523 1.36725 1.37887 1.40948 1.42910 1.47468 1.53137 1.56294 1.67615 1.68190 1.71678 1.72038 5.91323 5.92243 5.93358 5.94217 5.94305 5.94399 8.74005 8.75536 22.37096 22.45433 22.49524 22.49668 22.50409 22.57065 22.59009 22.60307 22.64679 22.65751 22.68090 22.68787 22.70024 22.70810 22.71172 22.73898 41.49283 41.49320 41.54094 41.54269 217.62026 217.63837 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 Cl Cl O O 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 -0.049272 -0.049269 -0.258644 -0.258646 -0.217352 -0.217345 0.468856 0.468858 -0.114905 -0.114905 -0.594445 -0.529398 -0.523892 -0.523890 -0.529400 -0.455092 -0.641939 -0.641940 0.295372 0.295365 -0.502003 -0.502003 0.211787 0.211787 0.229446 0.229448 0.216606 0.262110 0.223904 0.207341 0.223898 0.207342 0.216608 0.262109 0.202982 0.202981 0.314757 0.314757 0.238399 0.242090 0.248523 0.248524 0.238399 0.242090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O O C C C C C C C C C C C C C C C C -0.049272 -0.049269 -0.258644 -0.258646 -0.217352 -0.217345 0.468856 0.468858 0.096882 0.096882 -0.135551 -0.050682 -0.092647 -0.092650 -0.050682 -0.049129 -0.327182 -0.327182 0.295372 0.295365 0.227009 0.227009 0.00000 1.00069289e-05 4.94974423e-01 1.59680983e-05 2.30708334e+02 6.86907146e-04 1.78801669e+02 1.19895366e+01 -1.73753333e-04 1.74422593e+02 -12.6867 -9.0141 -2.8884 -0.0016 -0.0015 -0.0013 18.3561 18.8522 41.0282 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 18.2937 18.5732 41.0170 43.6941 64.5288 96.9996 99.4305 110.7318 117.2402 127.0970 141.4853 148.7490 188.1183 208.2311 217.4729 220.3180 224.8499 246.9311 267.9277 279.7361 311.0968 319.7809 336.5306 361.6069 398.8803 400.7034 406.6272 426.7124 431.9192 451.5967 572.7961 581.8663 641.3542 654.3954 658.9119 674.5774 693.4050 706.0000 734.7799 744.5895 760.3881 800.7624 835.5480 836.6115 861.0973 871.9698 880.8406 881.6935 884.5961 934.7766 957.0221 965.8959 966.4315 974.3140 985.0767 998.1784 1045.5681 1047.9120 1052.2659 1069.3031 1105.3962 1106.7171 1110.2458 1112.1091 1112.1265 1121.5923 1122.1896 1146.2107 1148.9903 1149.9624 1153.7036 1175.9963 1176.4265 1202.8390 1244.0015 1255.0869 1262.5219 1286.7032 1287.3147 1291.4932 1297.1897 1315.2286 1320.3038 1325.1022 1329.6023 1341.7289 1341.9629 1350.8058 1358.1723 1363.1159 1420.6101 1420.6537 1450.4885 1453.0789 1453.0800 1459.3181 1461.4437 1461.7823 1462.5053 1464.7891 1476.0530 1489.9869 1643.2891 1644.1961 2965.1612 2965.7665 2971.3328 2973.4182 2991.7054 2992.9787 3004.5433 3007.3821 3007.4232 3011.6003 3027.3613 3029.4039 3034.2698 3037.1107 3065.2441 3065.2796 3080.6166 3080.7312 3110.3905 3110.3926 3154.9224 3154.9308 5.2994 4.9824 6.0657 8.7270 6.5731 1.4269 1.2486 2.2878 3.7186 5.3533 5.0358 4.9168 5.2085 5.3781 5.3849 3.6605 4.1776 3.3511 6.2706 5.5894 3.3043 4.8407 3.2768 2.8985 2.6683 4.8424 4.5952 1.8385 1.8165 1.9630 4.9578 6.1687 4.3329 5.3581 5.1802 5.6782 5.6494 5.1143 6.4664 7.1860 3.8298 3.2734 6.0054 2.7672 4.2770 2.2819 1.6858 2.4637 1.7645 3.5700 3.1079 2.2353 2.4796 2.8997 3.2274 2.4679 2.1489 1.9365 1.9952 2.0804 2.3638 2.8518 1.3647 1.2738 1.2723 1.0388 1.5501 1.6743 1.4498 1.5697 2.5425 1.2006 1.2837 1.1130 2.0383 1.7278 1.6352 1.7734 1.7382 1.4319 1.7444 1.6434 1.4296 1.6356 1.5638 1.5843 1.4714 1.4807 1.4491 1.5708 1.1812 1.1818 1.0815 1.0497 1.0497 1.0800 1.0612 1.0506 1.0802 1.0905 1.0870 1.0900 9.1808 9.1891 1.0597 1.0600 1.0591 1.0619 1.0707 1.0662 1.0761 1.0295 1.0296 1.0798 1.1024 1.1018 1.1025 1.1024 1.1004 1.1005 1.0868 1.0867 1.1046 1.1046 1.1050 1.1050 0.0010 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