Gaussian 09 GINC-KIMIK2108 CBGUSER 000158101 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.1663999999998 0 1 AuxInfo=1/0/N:18,23,13,12,17,22,11,10,9,20,19,21,24,14,16,15,6,5,7,8,4,2,3,1/E:(19,20)/CRV:5.3,6.3/rA:50OOOOOOOOCCCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s2s9;s4;s1s3;s10;s11;s5s15;s6s16s19;s3s15;s2s17;s15;s7s8s21;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12648.inp" -scrdir="/scratch/" chk=000158101.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158101 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 14 16 14 22 16 21 15 46 19 47 20 48 24 49 24 50 10 11 14 25 12 17 26 13 18 27 13 28 29 30 31 32 19 21 23 20 33 22 34 35 36 37 20 38 39 24 40 41 42 43 44 45 1.4249 1.4271 1.4387 1.3704 1.4298 1.4332 1.4319 0.9725 1.4285 0.9726 1.4241 0.9724 1.4179 0.9717 1.4181 0.9721 1.5377 1.5357 1.5423 1.0991 1.5324 1.4943 1.0987 1.5322 1.5204 1.0996 1.5314 1.0959 1.0965 1.0962 1.0955 1.0974 1.5459 1.5479 1.5368 1.5313 1.0981 1.3383 1.0854 1.0935 1.0952 1.0947 1.5306 1.0977 1.0969 1.5274 1.0994 1.0797 1.0954 1.0958 1.094 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 14 14 16 15 19 20 24 24 10 10 10 11 11 14 9 9 9 12 12 17 9 9 9 13 13 18 10 10 10 13 13 28 11 11 11 12 12 30 1 1 1 2 2 9 4 4 4 19 19 21 1 1 1 3 3 20 10 10 22 11 11 11 35 35 36 5 5 5 15 15 20 6 6 6 16 16 19 3 3 3 15 15 24 2 2 17 15 15 15 42 42 43 7 7 7 8 8 21 1 2 3 4 5 6 7 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 21 46 47 48 49 50 11 14 25 14 25 25 12 17 26 17 26 26 13 18 27 18 27 27 13 28 29 28 29 29 12 30 31 30 31 31 2 9 32 9 32 32 19 21 23 21 23 23 3 20 33 20 33 33 22 34 34 35 36 37 36 37 37 15 20 38 20 38 38 16 19 39 19 39 39 15 24 40 24 40 40 17 41 41 42 43 44 43 44 44 8 21 45 21 45 45 111.3067 114.6163 113.2103 108.0394 107.3844 107.5254 108.4188 107.335 101.9727 111.2423 108.6178 117.69 109.7636 107.2625 105.4203 111.9071 108.3965 114.1462 108.446 108.339 105.1606 115.7086 107.3743 113.3994 107.3788 107.4071 106.2463 110.6892 112.2895 110.9397 109.9085 106.8253 106.2062 111.7276 110.981 109.8175 111.2426 106.9234 110.4674 111.9132 108.2335 111.5825 106.774 107.6359 108.1754 109.0046 106.3611 108.7308 111.997 112.4329 112.0396 112.3723 108.6328 111.0637 106.5656 105.7678 121.5186 118.5988 119.7348 112.2137 110.3427 110.6363 107.439 108.1391 107.9113 110.1253 109.3406 105.9075 111.158 110.0759 110.0982 110.1415 109.346 107.0795 111.7169 109.8078 108.6254 110.8943 107.3425 108.2776 114.1039 108.9374 107.0735 125.9913 110.7433 123.1774 111.3006 111.296 112.2788 104.8816 108.4578 108.3001 111.3929 110.0092 108.9954 108.555 106.6781 111.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 22 22 22 14 14 21 21 21 16 16 16 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 11 11 11 14 14 14 25 25 25 10 10 10 14 14 14 25 25 25 10 10 10 11 11 11 25 25 25 9 9 9 17 17 17 26 26 26 9 9 12 12 26 26 9 9 9 18 18 18 27 27 27 9 9 9 13 13 13 27 27 27 10 10 10 28 28 28 29 29 29 4 4 4 21 21 21 23 23 23 4 4 4 19 19 19 23 23 23 4 4 4 19 19 19 21 21 21 1 1 1 3 3 3 33 33 33 10 10 34 34 5 5 5 15 15 15 38 38 38 3 3 3 15 15 15 40 40 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 14 16 16 16 14 14 14 22 22 16 16 16 21 21 21 15 15 15 19 19 19 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 22 22 22 22 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 2 9 32 3 20 33 1 9 32 17 41 1 20 33 15 24 40 19 21 23 15 20 38 16 19 39 8 21 45 7 21 45 12 17 26 12 17 26 12 17 26 13 18 27 13 18 27 13 18 27 1 2 32 1 2 32 1 2 32 13 28 29 13 28 29 13 28 29 22 34 22 34 22 34 12 30 31 12 30 31 12 30 31 35 36 37 35 36 37 35 36 37 11 30 31 11 30 31 11 30 31 5 20 38 5 20 38 5 20 38 3 24 40 3 24 40 3 24 40 42 43 44 42 43 44 42 43 44 6 19 39 6 19 39 6 19 39 2 41 2 41 6 16 39 6 16 39 6 16 39 7 8 45 7 8 45 7 8 45 -55.5162 179.5001 61.0533 86.0805 -148.0507 -31.3778 -79.2393 45.9322 163.2886 -16.7009 166.6386 67.3443 -59.2361 -173.9679 62.1805 -172.5678 -57.2864 -59.0579 59.0118 -179.5386 -178.3384 -55.925 62.6765 56.1842 179.31 -63.1748 83.003 -37.4197 -159.5557 83.345 -155.3805 -35.4906 36.6463 161.2774 -79.3071 -89.6584 34.9726 154.3881 152.5072 -82.8618 36.5537 -37.4948 -163.4473 76.6492 84.4809 -41.4717 -161.3751 -152.5172 81.5302 -38.3733 68.7398 -55.6242 -172.459 -48.3479 -172.7119 70.4533 -172.6089 63.027 -53.8078 -22.1229 -142.651 98.0609 -145.3389 94.133 -25.1551 93.7966 -26.7315 -146.0195 -6.7014 168.867 112.9254 -71.5063 -126.1507 49.4176 24.4363 -95.2915 145.4712 151.8063 32.0785 -87.1587 -89.7046 150.5676 31.3303 64.4973 -175.7237 -56.3755 -57.1444 62.6347 -178.0171 -175.6171 -55.838 63.5102 -1.4044 119.561 -122.2709 118.9617 -120.0729 -1.9048 -123.1204 -2.155 116.0131 -68.726 169.9389 47.6794 173.0295 51.6944 -70.5651 48.1708 -73.1643 164.5762 -174.626 64.019 -55.5555 -56.9065 -178.2614 62.164 67.6954 -53.6595 -173.2341 -53.3958 63.2092 -175.197 -171.3788 -54.7738 66.82 65.838 -177.557 -55.9632 48.0837 -73.6443 165.7683 174.4804 52.7524 -67.835 -70.2914 167.9806 47.3932 -4.0644 172.2037 -179.5833 -3.3152 65.5732 -172.2411 -50.9659 -172.6335 -50.4478 70.8274 -50.3869 71.7989 -166.926 177.5215 55.4003 -61.6444 -59.1777 178.7011 61.6564 61.4421 -60.6791 -177.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 17419 LenP2D= 54806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.18D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00154 0.00254 0.00325 0.00421 0.00467 0.00497 0.00546 0.00670 0.00877 0.00974 0.01174 0.01317 0.01370 0.01516 0.01853 0.01971 0.02339 0.02474 0.02555 0.02800 0.03417 0.03467 0.03689 0.03934 0.04271 0.04370 0.04444 0.04594 0.04698 0.04780 0.04893 0.05019 0.05040 0.05187 0.05312 0.05374 0.05501 0.05515 0.05630 0.05669 0.05742 0.05822 0.05864 0.06024 0.06189 0.06345 0.06444 0.06621 0.07083 0.07122 0.07287 0.07446 0.07568 0.07938 0.08570 0.08778 0.09191 0.09346 0.09964 0.10252 0.10511 0.10649 0.11536 0.12903 0.14633 0.15011 0.15515 0.15694 0.15737 0.15922 0.15994 0.16044 0.16081 0.16148 0.16236 0.16384 0.16595 0.17161 0.17394 0.18439 0.18547 0.18737 0.19125 0.19787 0.20549 0.21171 0.21687 0.22632 0.24449 0.25109 0.25639 0.26178 0.27056 0.27492 0.27853 0.28495 0.28624 0.29048 0.29346 0.29741 0.30094 0.30262 0.31065 0.31351 0.32225 0.32657 0.33254 0.33756 0.33826 0.33847 0.33902 0.33943 0.34003 0.34093 0.34113 0.34156 0.34182 0.34214 0.34218 0.34260 0.34313 0.34357 0.34399 0.34745 0.34937 0.35382 0.36183 0.36447 0.39013 0.39884 0.40516 0.41194 0.41383 0.42883 0.45969 0.48762 0.50750 0.52293 0.52933 0.53118 0.53821 0.54787 0.56020 RFO step: Lambda=-2.93609811D-08. 1 2 0.00035174 0.00000008 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.77559 2.73719 2.76717 2.68602 2.77390 2.80411 2.81700 1.87382 2.76891 1.87404 2.77993 1.86947 2.73736 1.89702 2.76801 1.87482 2.94279 2.94137 2.90623 2.09350 2.96675 2.85893 2.09752 2.95203 2.91292 2.09938 2.95396 2.08885 2.08582 2.08675 2.08969 2.09231 2.92320 2.93994 2.91046 2.93211 2.09340 2.56297 2.06893 2.08821 2.08982 2.09259 2.90216 2.09615 2.09448 2.91755 2.09236 2.06121 2.08230 2.08418 2.08833 2.09111 2.02161 1.99344 1.97526 1.88290 1.86772 1.91974 1.91130 1.86671 1.81130 1.94472 1.92289 2.03775 1.92900 1.81957 1.83633 1.95868 1.86657 2.01666 1.88087 1.89763 1.83281 2.02875 1.83715 1.98700 1.88308 1.88509 1.85276 1.93405 1.91026 1.96292 1.92859 1.87548 1.86291 1.90346 1.93573 1.92224 1.95997 1.87935 1.92706 1.91085 1.90528 1.94248 1.80886 1.96724 1.87417 1.82510 1.92873 1.86743 1.96878 1.99050 1.98231 1.87857 1.93834 1.88701 1.80793 1.97074 2.13438 2.08472 2.06403 1.92689 1.92724 1.95311 1.87490 1.90383 1.87546 1.87632 1.94745 1.91695 1.94082 1.89309 1.88864 1.99538 1.84259 1.92249 1.90322 1.88011 1.91960 1.90663 1.86051 1.91416 1.99973 1.89550 1.88616 2.16254 1.93045 2.18902 1.91368 1.92276 1.93170 1.91736 1.88248 1.89536 1.92845 1.98753 1.84740 1.84629 1.92167 1.93351 -1.13086 3.00785 0.84678 1.57077 -2.62407 -0.45864 -1.26680 0.85910 2.97799 -0.35912 2.73305 1.00543 -1.07811 3.11004 1.09985 -3.01365 -0.97576 0.96706 2.94701 -1.18691 -3.05715 -0.92476 1.16955 1.34544 -2.84591 -0.77424 1.69642 -0.37846 -2.50670 0.85961 3.01841 -1.17487 0.60564 2.81231 -1.39137 -1.60136 0.60531 2.68481 2.67104 -1.40548 0.67402 -0.61464 -2.82749 1.37081 1.53233 -0.68052 -2.76540 -2.67581 1.39452 -0.69035 1.14460 -0.99069 -3.01437 -0.93183 -3.06711 1.19239 -3.06496 1.08294 -0.94074 -0.36515 -2.50134 1.71656 -2.53567 1.61132 -0.45397 1.62190 -0.51430 -2.57958 -0.11593 3.03679 1.98945 -1.14101 -2.17712 0.97560 0.39020 -1.68608 2.53028 2.62846 0.55218 -1.51465 -1.56278 2.64413 0.57730 1.16262 -3.04979 -0.96148 -0.97104 1.09974 -3.09513 -3.06185 -0.99107 1.09724 -0.01542 2.04860 -2.14025 2.10234 -2.11682 -0.02248 -2.08507 -0.02105 2.07329 -1.18009 2.96659 0.89180 -3.13133 1.01536 -1.05944 0.94911 -1.18739 3.02100 -2.99949 1.19810 -0.91231 -1.01476 -3.10035 1.07241 1.17496 -0.91063 -3.02105 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-0.00001 0.00002 0.00003 0.00004 0.00001 -0.00003 -0.00004 0.00008 -0.00005 0.00001 0.00005 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00006 0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00005 0.00000 -0.00009 -0.00001 0.00004 0.00002 -0.00006 -0.00010 -0.00003 0.00017 0.00013 0.00017 -0.00014 -0.00004 -0.00009 0.00005 0.00004 0.00003 -0.00001 0.00008 -0.00001 0.00008 0.00004 0.00004 0.00003 0.00007 -0.00009 -0.00011 -0.00019 -0.00012 -0.00009 -0.00007 -0.00055 -0.00056 -0.00053 0.00049 0.00052 0.00055 0.00013 0.00010 0.00013 0.00008 0.00005 0.00008 0.00014 0.00011 0.00014 0.00021 0.00017 0.00015 0.00029 0.00025 0.00024 0.00023 0.00020 0.00018 0.00002 -0.00005 -0.00005 -0.00006 -0.00014 -0.00014 -0.00003 -0.00011 -0.00011 -0.00038 -0.00048 -0.00051 -0.00028 -0.00038 -0.00041 -0.00036 -0.00046 -0.00049 -0.00002 -0.00019 -0.00009 -0.00026 -0.00003 -0.00020 -0.00045 -0.00044 -0.00049 -0.00037 -0.00036 -0.00042 -0.00049 -0.00048 -0.00053 -0.00018 -0.00021 -0.00020 -0.00024 -0.00028 -0.00026 -0.00011 -0.00014 -0.00013 0.00051 0.00065 0.00060 0.00061 0.00075 0.00070 0.00063 0.00076 0.00071 0.00008 0.00007 0.00010 0.00010 0.00009 0.00012 0.00005 0.00003 0.00007 -0.00004 -0.00011 -0.00012 -0.00003 -0.00010 -0.00011 -0.00002 -0.00010 -0.00010 0.00014 0.00018 0.00016 0.00015 0.00019 0.00017 0.00013 0.00017 0.00015 0.00022 0.00016 0.00017 0.00017 0.00011 0.00013 0.00011 0.00005 0.00007 -0.00004 -0.00003 0.00013 0.00014 -0.00020 -0.00016 -0.00020 -0.00017 -0.00013 -0.00017 -0.00012 -0.00009 -0.00013 0.00057 0.00051 0.00047 0.00062 0.00057 0.00053 0.00063 0.00058 0.00054 2.77565 2.73708 2.76706 2.68599 2.77395 2.80427 2.81711 1.87383 2.76891 1.87405 2.77989 1.86947 2.73741 1.89701 2.76796 1.87482 2.94279 2.94131 2.90627 2.09350 2.96671 2.85894 2.09751 2.95217 2.91294 2.09938 2.95400 2.08884 2.08581 2.08675 2.08968 2.09230 2.92316 2.93987 2.91050 2.93212 2.09342 2.56299 2.06894 2.08822 2.08982 2.09260 2.90216 2.09617 2.09446 2.91753 2.09235 2.06123 2.08229 2.08418 2.08833 2.09111 2.02159 1.99345 1.97522 1.88285 1.86762 1.91976 1.91127 1.86681 1.81134 1.94476 1.92284 2.03774 1.92901 1.81953 1.83631 1.95860 1.86659 2.01669 1.88087 1.89767 1.83283 2.02880 1.83720 1.98698 1.88300 1.88505 1.85275 1.93410 1.91021 1.96298 1.92851 1.87550 1.86292 1.90360 1.93566 1.92217 1.95996 1.87935 1.92709 1.91092 1.90521 1.94246 1.80890 1.96719 1.87419 1.82508 1.92870 1.86742 1.96875 1.99056 1.98225 1.87866 1.93841 1.88696 1.80792 1.97069 2.13439 2.08479 2.06396 1.92688 1.92720 1.95312 1.87490 1.90385 1.87549 1.87635 1.94746 1.91691 1.94078 1.89316 1.88859 1.99539 1.84264 1.92246 1.90321 1.88008 1.91961 1.90664 1.86053 1.91410 1.99979 1.89549 1.88614 2.16256 1.93046 2.18900 1.91372 1.92274 1.93168 1.91738 1.88245 1.89536 1.92850 1.98753 1.84732 1.84627 1.92171 1.93353 -1.13092 3.00775 0.84675 1.57094 -2.62394 -0.45847 -1.26693 0.85906 2.97790 -0.35907 2.73309 1.00547 -1.07812 3.11012 1.09984 -3.01357 -0.97572 0.96710 2.94704 -1.18684 -3.05725 -0.92487 1.16936 1.34533 -2.84601 -0.77431 1.69588 -0.37902 -2.50722 0.86011 3.01893 -1.17433 0.60577 2.81241 -1.39125 -1.60127 0.60536 2.68490 2.67118 -1.40537 0.67416 -0.61444 -2.82732 1.37097 1.53262 -0.68027 -2.76516 -2.67558 1.39472 -0.69018 1.14463 -0.99074 -3.01441 -0.93189 -3.06725 1.19225 -3.06499 1.08283 -0.94085 -0.36552 -2.50182 1.71605 -2.53595 1.61094 -0.45438 1.62154 -0.51476 -2.58008 -0.11595 3.03660 1.98937 -1.14127 -2.17715 0.97540 0.38975 -1.68652 2.52978 2.62809 0.55182 -1.51506 -1.56326 2.64365 0.57677 1.16244 -3.05000 -0.96167 -0.97128 1.09946 -3.09540 -3.06196 -0.99121 1.09711 -0.01491 2.04925 -2.13965 2.10296 -2.11608 -0.02178 -2.08444 -0.02029 2.07400 -1.18001 2.96666 0.89190 -3.13123 1.01544 -1.05931 0.94915 -1.18736 3.02107 -2.99953 1.19799 -0.91243 -1.01479 -3.10045 1.07231 1.17494 -0.91073 -3.02115 -0.81203 1.30019 -2.88663 -2.91018 -0.79796 1.29841 1.23790 -2.93306 -0.83669 0.92050 -1.13711 3.06331 3.06838 1.01077 -1.07200 -1.22528 3.00030 0.91753 -0.02596 -3.11076 3.10480 0.02000 1.01066 -3.12098 -1.06294 3.10551 -1.02613 1.03191 -1.10018 1.05137 3.10941 -2.62982 1.53217 -0.54998 -0.51857 -2.63976 1.56127 1.59700 -0.52419 -2.60635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002179 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.076194e-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 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 14 16 14 22 16 21 15 46 19 47 20 48 24 49 24 50 10 11 14 25 12 17 26 13 18 27 13 28 29 30 31 32 19 21 23 20 33 22 34 35 36 37 20 38 39 24 40 41 42 43 44 45 1.4688 1.4485 1.4643 1.4214 1.4679 1.4839 1.4907 0.9916 1.4652 0.9917 1.4711 0.9893 1.4486 1.0039 1.4648 0.9921 1.5573 1.5565 1.5379 1.1078 1.5699 1.5129 1.11 1.5621 1.5414 1.1109 1.5632 1.1054 1.1038 1.1043 1.1058 1.1072 1.5469 1.5557 1.5402 1.5516 1.1078 1.3563 1.0948 1.105 1.1059 1.1073 1.5358 1.1092 1.1083 1.5439 1.1072 1.0907 1.1019 1.1029 1.1051 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 14 14 16 15 19 20 24 24 10 10 10 11 11 14 9 9 9 12 12 17 9 9 9 13 13 18 10 10 10 13 13 28 11 11 11 12 12 30 1 1 1 2 2 9 4 4 4 19 19 21 1 1 1 3 3 20 10 10 22 11 11 11 35 35 36 5 5 5 15 15 20 6 6 6 16 16 19 3 3 3 15 15 24 2 2 17 15 15 15 42 42 43 7 7 7 8 8 21 1 2 3 4 5 6 7 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 21 46 47 48 49 50 11 14 25 14 25 25 12 17 26 17 26 26 13 18 27 18 27 27 13 28 29 28 29 29 12 30 31 30 31 31 2 9 32 9 32 32 19 21 23 21 23 23 3 20 33 20 33 33 22 34 34 35 36 37 36 37 37 15 20 38 20 38 38 16 19 39 19 39 39 15 24 40 24 40 40 17 41 41 42 43 44 43 44 44 8 21 45 21 45 45 115.8296 114.2154 113.1741 107.8821 107.0125 109.9932 109.5092 106.9548 103.7797 111.424 110.1733 116.7546 110.5235 104.2536 105.2138 112.2241 106.9466 115.5461 107.7658 108.7259 105.0122 116.2387 105.2609 113.8465 107.8924 108.0075 106.1554 110.8127 109.4497 112.4669 110.5002 107.457 106.7368 109.06 110.9094 110.1362 112.2979 107.6786 110.4124 109.4835 109.1645 111.2961 103.6399 112.7147 107.3818 104.5708 110.5081 106.9957 112.8028 114.0471 113.5781 107.6342 111.0589 108.1176 103.5865 112.9153 122.291 119.4459 118.2601 110.4026 110.4228 111.9048 107.4241 109.0816 107.4562 107.505 111.5808 109.8331 111.2008 108.4658 108.211 114.3271 105.5726 110.1504 109.0466 107.7222 109.9852 109.2421 106.5994 109.6731 114.5761 108.604 108.0692 123.9047 110.6069 125.4217 109.646 110.1661 110.678 109.8567 107.858 108.596 110.4923 113.877 105.8485 105.7843 110.1038 110.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 14 22 22 22 14 14 21 21 21 16 16 16 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 11 11 11 14 14 14 25 25 25 10 10 10 14 14 14 25 25 25 10 10 10 11 11 11 25 25 25 9 9 9 17 17 17 26 26 26 9 9 12 12 26 26 9 9 9 18 18 18 27 27 27 9 9 9 13 13 13 27 27 27 10 10 10 28 28 28 29 29 29 4 4 4 21 21 21 23 23 23 4 4 4 19 19 19 23 23 23 4 4 4 19 19 19 21 21 21 1 1 1 3 3 3 33 33 33 10 10 34 34 5 5 5 15 15 15 38 38 38 3 3 3 15 15 15 40 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 14 14 14 16 16 16 14 14 14 22 22 16 16 16 21 21 21 15 15 15 19 19 19 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 22 22 22 22 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 2 9 32 3 20 33 1 9 32 17 41 1 20 33 15 24 40 19 21 23 15 20 38 16 19 39 8 21 45 7 21 45 12 17 26 12 17 26 12 17 26 13 18 27 13 18 27 13 18 27 1 2 32 1 2 32 1 2 32 13 28 29 13 28 29 13 28 29 22 34 22 34 22 34 12 30 31 12 30 31 12 30 31 35 36 37 35 36 37 35 36 37 11 30 31 11 30 31 11 30 31 5 20 38 5 20 38 5 20 38 3 24 40 3 24 40 3 24 40 42 43 44 42 43 44 42 43 44 6 19 39 6 19 39 6 19 39 2 41 2 41 6 16 39 6 16 39 6 16 39 7 8 45 7 8 45 7 8 -64.7938 172.3371 48.517 89.9983 -150.3481 -26.2781 -72.5821 49.2228 170.6263 -20.5758 156.592 57.6069 -61.7713 178.1923 63.0168 -172.6696 -55.907 55.4084 168.8512 -68.0047 -175.162 -52.985 67.0103 77.0883 -163.0588 -44.3605 97.1979 -21.6841 -143.6231 49.2523 172.9421 -67.3153 34.7008 161.1335 -79.7198 -91.7509 34.6818 153.8285 153.0392 -80.5281 38.6186 -35.2165 -162.0035 78.5419 87.796 -38.991 -158.4456 -153.3128 79.9002 -39.5544 65.5808 -56.7621 -172.7104 -53.3898 -175.7327 68.3189 -175.6094 62.0477 -53.9006 -20.9213 -143.3161 98.3516 -145.2835 92.3218 -26.0105 92.9278 -29.467 -147.7993 -6.6423 173.9954 113.9873 -65.3751 -124.7399 55.8978 22.3569 -96.6051 144.9743 150.5998 31.6378 -86.7828 -89.5404 151.4976 33.0769 66.613 -174.7401 -55.0885 -55.6364 63.0104 -177.338 -175.4311 -56.7842 62.8674 -0.8835 117.376 -122.6271 120.4555 -121.285 -1.2881 -119.4655 -1.206 118.7909 -67.6143 169.9732 51.0964 -179.412 58.1756 -60.7013 54.3797 -68.0327 173.0904 -171.8579 68.6463 -52.2718 -58.1415 -177.6372 61.4447 67.3203 -52.1755 -173.0936 -46.5343 74.4848 -165.401 -166.7495 -45.7304 74.3838 70.9192 -168.0617 -47.9474 52.7283 -65.1606 175.5046 175.7955 57.9066 -61.4282 -70.2094 171.9017 52.5669 -1.4851 -178.2316 177.8845 1.1379 57.9176 -178.8097 -60.8907 177.9422 -58.785 59.1339 -63.0282 60.2445 178.1634 -150.71 87.7577 -31.5384 -29.7474 -151.2796 89.4242 91.4649 -30.0673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 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3.748292 6.747727 7.588892 2.571305 3.135368 2.597146 6.298715 0.000000 4.284231 4.512165 2.427850 3.032716 5.032079 5.748173 1.448551 1.464769 6.093497 5.742281 7.030666 5.760496 6.597841 5.064927 2.608047 3.772737 4.775215 7.592585 3.915721 4.349470 1.543902 4.169074 3.083938 0.000000 3.365649 2.669883 5.321074 7.440052 7.450953 5.626690 8.022016 6.274708 1.107832 2.200509 2.204335 3.422436 3.416239 2.105097 6.806449 4.558015 2.978445 3.063156 6.204863 5.673715 5.851870 3.126015 8.034612 6.814115 0.000000 4.080760 3.762827 5.958522 6.938734 7.520464 6.459568 7.651594 6.007095 2.159793 1.109958 2.812315 2.181767 3.004330 3.445487 6.787921 5.473309 2.144533 4.310651 6.348757 6.391025 5.895692 3.243567 8.236045 6.734818 2.367236 0.000000 4.058539 4.603670 6.457680 7.677774 7.203405 5.443858 8.952536 7.638188 2.137104 2.778464 1.110945 2.978704 2.177355 3.497182 7.253691 5.402818 4.231257 2.160800 6.280766 5.974885 6.731898 4.882970 8.589018 7.960047 2.348621 2.686295 0.000000 4.157682 4.964819 5.969293 5.643922 6.226939 5.893150 6.995052 6.031104 3.382187 2.218050 3.280522 1.105373 2.232927 4.352486 5.878707 5.487588 3.143848 4.683937 5.350153 5.890928 5.450376 4.358154 7.414242 6.438979 4.169714 2.362081 3.449594 0.000000 2.734057 3.958983 4.274386 4.066720 4.728065 4.553139 5.437343 4.642096 3.049573 2.199317 3.253670 1.103768 2.206872 3.370869 4.129893 3.892844 2.664647 4.381465 3.685748 4.276461 3.706684 3.488443 5.659902 4.817206 4.071865 3.040262 3.934044 1.781059 0.000000 2.667438 4.635500 4.824867 5.075987 4.260168 3.166105 6.928110 6.367772 3.020005 3.232891 2.187769 2.202577 1.104260 3.384171 4.741755 3.764890 4.307130 2.655798 3.556765 3.680087 4.756099 4.848714 6.068944 6.203427 4.047890 3.943910 3.045071 2.968986 2.329967 0.000000 4.125961 5.559986 6.396942 6.419949 5.853459 4.866558 8.240694 7.488988 3.382336 3.292208 2.212726 2.231153 1.105816 4.386841 6.331553 5.405491 4.675031 3.089931 5.251874 5.461373 6.236853 5.560287 7.735918 7.567957 4.177353 3.498065 2.374007 2.405268 2.957717 1.784340 0.000000 2.109720 2.033424 3.636480 6.510078 6.091599 3.953215 7.037162 5.619528 2.214970 3.536142 3.005712 4.260083 3.976944 1.107201 5.472984 2.656162 3.861050 2.913799 4.842152 3.854435 4.638466 3.304444 6.393473 5.720358 2.431739 4.298728 3.819601 5.316536 4.381042 3.941293 4.974773 0.000000 2.116211 2.980572 2.036133 5.277324 4.688463 2.935030 5.708925 4.902709 4.018636 4.908501 4.609444 5.176610 4.981782 2.558912 3.935990 1.107781 4.863644 4.323788 3.500321 2.230065 3.361883 4.076915 4.456258 4.458062 4.567848 5.915544 5.640295 6.271345 4.799144 4.458913 6.022507 2.289192 0.000000 4.171126 3.422121 5.000295 5.705935 7.215544 6.863005 5.690561 3.863733 3.562437 2.261856 4.690218 3.038508 4.469026 3.898674 5.744516 5.188699 1.094832 6.035987 5.920660 6.238900 4.577263 2.108132 7.113007 4.900735 3.954731 2.585722 5.010710 3.237368 3.000047 4.993673 5.200933 4.948067 5.794733 0.000000 2.719366 4.308131 4.851822 6.523227 5.177592 2.711021 7.968217 7.146286 2.951486 4.153980 2.187418 4.001786 2.826337 2.860169 5.654641 3.430343 5.148846 1.105035 4.406003 3.581504 5.489125 5.180903 6.644905 6.932985 3.573500 4.824450 3.086091 4.949960 4.252861 2.454053 3.488356 2.637432 3.483595 6.134619 0.000000 4.222923 5.575559 6.529232 7.771673 6.375329 4.158057 9.417949 8.545151 3.570109 4.625348 2.188316 4.351417 2.884348 4.144321 7.117691 5.151110 5.939516 1.105887 5.794242 5.210125 7.006381 6.273187 8.207860 8.453700 3.988219 4.944059 2.479347 5.020928 4.933080 2.908193 2.986541 4.008476 5.248472 6.840405 1.782120 0.000000 3.846579 4.522555 6.007683 8.063112 6.960064 4.458866 9.245630 8.039431 2.889089 4.330737 2.208139 4.651312 3.566193 3.239125 7.206425 4.692721 5.424269 1.107349 6.090760 5.206635 6.772125 5.462371 8.225087 8.085086 2.931056 4.666730 2.542156 5.486383 5.218847 3.717348 4.059246 2.774382 4.483379 6.448061 1.802050 1.784352 0.000000 2.538746 4.720621 3.222699 2.596742 2.116650 2.636313 4.655450 4.818620 4.471000 4.414267 4.422475 3.502947 3.499719 3.964040 2.170305 2.726451 4.666977 4.727295 1.109234 2.157243 2.706463 4.810642 3.509169 4.172342 5.549967 5.428489 5.431689 4.266168 2.659382 2.645316 4.247295 4.589669 3.782254 5.171305 4.001674 5.199024 5.618287 0.000000 3.368149 5.124031 2.674555 4.183588 2.753226 2.125052 5.249100 5.545858 5.743835 6.334546 5.891165 5.992122 5.681793 4.546151 2.782817 2.163999 6.367801 5.496583 2.179563 1.108350 3.302174 5.846537 2.781875 4.499572 6.562682 7.414229 6.999570 6.974049 5.320717 4.770459 6.552618 4.522698 2.496013 7.107367 4.432635 6.094524 5.994438 3.082561 0.000000 2.566883 3.458811 2.129333 2.558617 4.055266 4.385829 3.008791 2.398215 4.280846 3.863773 5.028492 3.652104 4.455311 3.532589 2.178393 2.693776 3.277175 5.720509 2.716705 3.287668 1.107228 3.098987 3.527607 2.161022 5.170952 4.909200 5.950120 4.395440 2.696255 4.108852 5.409152 4.391124 3.668586 3.593696 5.164904 6.513938 6.351243 2.455719 3.951146 0.000000 3.781904 2.073974 3.648551 5.760242 7.165692 6.531649 4.975930 2.671438 3.926484 3.538282 5.389487 4.561377 5.588958 3.334171 5.284931 4.215594 2.178075 6.296542 5.717385 5.604811 3.771396 1.090748 6.294833 3.772034 4.133288 4.196974 5.971045 5.220234 4.276274 5.801593 6.584594 4.094151 4.497089 2.508030 6.131852 7.318195 6.455639 5.382620 6.187196 3.296021 0.000000 5.506176 6.638443 3.645454 2.636608 3.808667 5.489179 2.468714 4.307679 7.811474 7.674926 8.317607 7.233482 7.662072 6.714556 2.174261 4.576454 7.100205 8.516356 3.505999 4.170132 2.933647 6.630705 1.101903 2.858635 8.694834 8.746042 9.367652 7.918227 6.189485 6.906618 8.502843 7.160847 5.271926 7.327292 7.614430 9.171106 9.143616 4.311066 3.834985 3.865011 6.463677 0.000000 5.305958 6.974267 3.985476 2.866059 2.439614 4.388989 4.018862 5.553228 7.709662 7.772804 7.895711 7.114762 7.189516 6.672784 2.181659 4.351077 7.540969 7.850767 2.719198 3.365997 3.534532 7.189579 1.102900 4.151281 8.663921 8.857297 8.975317 7.841287 6.140232 6.260830 7.930260 6.994053 5.044802 7.924582 6.864747 8.345445 8.546753 3.723132 2.926605 4.344216 7.277972 1.804486 0.000000 4.620167 5.836605 2.715796 3.439137 3.441343 4.282130 3.613048 4.611489 7.043472 7.258274 7.509627 6.960911 7.115459 5.775447 2.189823 3.392354 6.841143 7.446971 2.951101 2.943741 2.774063 6.202101 1.105098 3.233604 7.861230 8.366495 8.605217 7.826838 6.048771 6.297926 8.026888 5.985745 3.858828 7.323380 6.463590 8.133276 7.956420 3.945440 2.310909 3.818901 6.167249 1.783894 1.793035 0.000000 4.733929 4.785018 2.481208 3.824754 5.459643 6.002444 2.048973 2.117616 6.634470 6.481555 7.617859 6.621592 7.340255 5.428473 3.117276 3.939117 5.501567 8.024221 4.396543 4.546423 2.195557 4.675419 3.114039 1.106568 7.272520 7.487661 8.578816 7.379623 5.726495 6.896145 8.354132 5.906770 4.396940 5.725189 7.298772 8.924937 8.415566 4.849662 4.453581 3.041470 4.177850 2.829118 4.211725 2.938480 0.000000 5.014719 6.741052 4.457484 0.991584 2.472758 4.870296 3.512289 4.977007 6.986456 6.562756 7.095810 5.592445 5.986902 6.399511 2.028093 4.767266 6.388618 7.501305 2.565808 4.044452 3.275197 6.496401 2.720807 3.972167 8.043263 7.526460 8.038162 6.018987 4.538263 5.234323 6.559132 7.084020 5.804876 6.502120 6.756401 7.915163 8.392082 2.777581 4.358087 3.430601 6.690085 2.952872 2.696535 3.758578 4.676730 0.000000 4.334300 6.677460 4.708576 3.791076 0.991700 2.359643 6.093692 6.830385 6.312774 6.567065 5.868084 5.553314 5.020980 5.735612 3.285589 4.027388 6.997896 5.607805 1.995168 2.586847 4.478851 7.044739 3.773168 5.839851 7.344511 7.527288 6.863188 6.241357 4.888214 3.934135 5.486044 6.006544 4.785289 7.560102 4.695233 5.756588 6.496076 2.399881 2.946486 4.648971 7.601853 4.749877 3.290480 4.168041 6.253961 3.362583 0.000000 3.363021 5.351047 4.166656 5.698534 3.614736 0.989283 7.193102 7.072150 5.096047 6.053741 4.735672 5.668324 4.788216 4.249502 4.532151 2.875925 6.595667 3.850946 3.258781 2.034186 4.902923 6.294463 4.952997 6.325688 5.836913 6.983208 5.755332 6.659163 5.375748 3.879442 5.486858 3.942777 2.894492 7.501444 2.755558 4.222023 4.327079 3.593970 2.316204 5.119775 6.954586 6.036631 4.915866 4.622670 6.437503 5.749296 3.124013 0.000000 5.237519 6.035465 3.881279 1.837277 4.575142 6.199491 1.003858 2.894407 7.057742 6.448717 7.710620 6.005517 6.881253 6.294388 2.475720 4.903860 5.676652 8.352881 3.898445 4.941229 2.491540 5.505337 2.984019 2.019226 7.941197 7.395077 8.616996 6.451794 4.925396 6.403881 7.668419 7.067926 5.819664 5.577004 7.688577 9.040037 9.051252 4.084775 5.148812 2.794458 5.274511 2.495257 3.734910 3.738775 2.828753 2.644511 5.502817 6.959731 0.000000 5.416683 4.820969 3.935551 4.578155 6.890908 7.437147 2.484700 0.992112 6.598934 5.978670 7.786878 6.315087 7.457587 5.778543 4.498411 5.230641 4.654764 8.599286 5.710882 6.112983 3.260796 4.050272 5.047995 1.994342 7.120406 6.771506 8.549530 6.819242 5.519031 7.331627 8.405361 6.527998 5.785419 4.453042 8.133415 9.527595 8.992473 5.724448 6.364135 3.337332 3.257920 4.651707 6.103053 5.168907 2.403249 5.550656 7.669965 8.002610 3.156940 0.000000 0.3420930 0.2079603 0.1628596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 17393 LenP2D= 54641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.29D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1224.95361317404 -1225.03730288329 -0.083689709249 -1225.44857434091 -0.411271457620 -1225.46585731574 -0.017282974833 -1225.47777224807 -0.011914932330 -1225.48041158039 -0.002639332322 -1225.48048945374 -0.000077873342 -1225.48049878144 -0.000009327702 -1225.48045538932 0.000043392117 -1225.48045620051 -0.000000811194 -1225.48045626673 -0.000000066220 -1225.48045655821 -0.000000291479 -1225.48045657345 -0.000000015232 -1225.48045657454 -0.000000001095 -1225.48045657470 -0.000000000160 -1225.48045657472 -0.000000000020 -1225.48045657 16 1.221576856050e+03 -7.904756472737e+03 2.940873264650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 2818572288 MDV= 1903293728 LenX= 1903293728 LenY= 1903208023 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42421857e+00 4.35583038e-01 6.42923902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 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 1 1 1 1 0.006869046 0.008662191 -0.024115601 -0.004727272 0.013276544 0.023537993 0.003148414 -0.002801188 0.023388588 0.022017266 -0.000038211 -0.013512856 0.026192639 0.002929665 -0.001465076 -0.007081966 0.022523995 -0.018836432 0.021842603 -0.016359740 0.001589504 -0.024534932 -0.006037916 0.000298732 -0.001430247 -0.005664253 -0.005095809 0.007253018 -0.007596135 0.001247176 0.004386476 0.010547742 0.004538833 0.002924399 0.000001516 -0.016390473 0.001769279 0.007697901 -0.010126559 -0.032528309 0.006549673 0.000331882 0.008309371 0.006670141 0.014746983 0.010010277 0.006841591 0.016686911 -0.010188180 -0.003510262 -0.009314015 -0.003430451 0.003794880 0.003349481 -0.007563049 0.000928051 0.009077046 0.003133317 -0.016135619 -0.011209868 0.001120814 -0.002057678 -0.004004234 0.004862233 -0.028993054 0.000957799 0.005489025 0.001117096 -0.003000365 0.003590745 0.012415083 0.010077751 0.000419951 -0.000351564 0.008257056 -0.006516625 -0.001087409 -0.000965273 -0.006385357 -0.004043715 0.000624781 -0.000992521 -0.004085557 -0.005940579 0.004414433 -0.003468616 0.002730603 0.002681501 0.004210797 0.003756004 -0.003904317 0.004175558 -0.004616506 0.001999010 -0.000414701 0.011247274 -0.002064870 -0.007553616 0.010061823 0.002364145 -0.005585194 -0.001658668 0.007881721 0.000697208 -0.000073947 -0.002535227 0.005658716 -0.002725190 -0.005087249 0.001984942 0.007251052 -0.013552101 -0.009276135 -0.004096153 0.008688414 -0.008152154 0.005817003 -0.008098821 -0.000255391 -0.009724976 0.007578896 -0.003574504 0.001340378 -0.000952966 -0.006912182 -0.002122662 -0.002993782 0.006374228 -0.002825723 -0.003689307 -0.000346558 0.005287917 0.012248263 0.004401282 -0.002074746 -0.012466542 0.002950241 -0.015556029 -0.007360996 0.015336367 0.000493496 -0.010202594 0.007642365 0.011761479 -0.006250857 0.002420785 -0.014659739 0.003343284 -0.015507206 0.005653932 0.032528309 0.009563223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.53512827834 -1225.53513892036 -0.000010642020 -1225.53513877044 0.000000149929 -1225.53513900190 -0.000000231466 -1225.53513900623 -0.000000004328 -1225.53513901045 -0.000000004222 -1225.53513901075 -0.000000000295 -1225.53513901069 0.000000000055 -1225.53513901 8 1.219855550683e+03 -7.854636970721e+03 2.917298774907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 2818572288 MDV= 1903293728 LenX= 1903293728 LenY= 1903208023 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13236 0.85933 0.93948 0.92618 0.99120 1.27343 1.16105 0.17981 0.44156 0.35800 1.13237 0.85931 0.94879 0.90453 1.29631 0.97398 1.15284 0.46140 0.15023 0.35309 1.13243 0.85925 0.94897 0.92072 1.18961 1.13643 1.07578 0.34331 0.32112 0.30432 1.13230 0.85951 0.93424 0.93995 1.30830 1.13580 1.00381 0.50441 0.40664 0.29093 1.13231 0.85948 0.93980 0.92456 1.16116 0.99823 1.28782 0.42003 0.24676 0.50284 1.13234 0.85946 0.94145 0.93213 1.24598 1.07841 1.11387 0.45272 0.33777 0.36166 1.13231 0.85950 0.94292 0.89402 1.14856 1.26137 1.04422 0.42335 0.49007 0.24780 1.13237 0.85942 0.94672 0.91251 1.12665 0.96507 1.34432 0.41057 0.21346 0.53073 1.17432 0.81401 0.72039 0.62255 0.87059 0.87922 0.87715 0.15516 0.08837 0.06517 1.17433 0.81407 0.72462 0.58667 0.89814 0.87120 0.85126 0.12581 0.02986 0.05502 1.17436 0.81409 0.72358 0.57224 0.90220 0.84766 0.85261 0.11062 0.01144 0.00367 1.17434 0.81418 0.72568 0.63193 0.91703 0.83936 0.88678 0.20894 0.08353 0.16707 1.17432 0.81419 0.72406 0.63344 0.90225 0.87180 0.87488 0.17210 0.12843 0.16073 1.17461 0.81387 0.76205 0.57618 0.79437 0.75599 0.91582 0.01936 0.07907 0.16876 1.17451 0.81379 0.74071 0.50749 0.89456 0.88022 0.72140 -0.02373 0.06791 -0.05989 1.17457 0.81390 0.76097 0.54272 0.76016 0.80062 0.92079 0.02994 0.05629 0.14759 1.17434 0.81421 0.74434 0.47781 0.82644 0.88951 0.90588 0.20598 0.15858 0.09293 1.17423 0.81429 0.72181 0.73005 0.92841 0.88509 0.89777 0.24572 0.18685 0.21126 1.17440 0.81388 0.73645 0.59693 0.88759 0.80111 0.87324 0.12432 0.02661 0.15191 1.17442 0.81395 0.73859 0.59918 0.86185 0.77135 0.92308 0.07960 0.08101 0.16811 1.17440 0.81381 0.73944 0.61091 0.91703 0.87839 0.76562 0.12934 0.00373 0.07147 1.17450 0.81405 0.77306 0.45473 0.85832 0.82137 0.85251 0.15801 0.09811 0.10350 1.17418 0.81428 0.71865 0.72464 0.87459 0.94860 0.91120 0.17628 0.23253 0.20621 1.17457 0.81402 0.76083 0.53250 0.77194 0.80972 0.89341 0.10751 0.09832 0.18546 0.51578 0.22245 0.51553 0.25299 0.51832 0.27536 0.51692 0.27494 0.51452 0.25748 0.51375 0.25418 0.51671 0.27570 0.51961 0.24878 0.51683 0.26545 0.51221 0.26063 0.50986 0.24779 0.51106 0.27114 0.51146 0.28302 0.51065 0.20949 0.51363 0.23098 0.50605 0.20210 0.51137 0.24333 0.50508 0.23047 0.50652 0.24382 0.50830 0.26950 0.51622 0.26611 0.47416 0.14998 0.47632 0.15562 0.48593 0.16154 0.45900 0.15408 0.48411 0.16051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O 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 H H H H -0.262383 -0.232852 -0.231945 -0.515898 -0.473009 -0.455791 -0.444108 -0.441820 -0.266934 -0.130975 -0.012481 -0.448860 -0.456204 -0.060091 0.283028 -0.007539 -0.290029 -0.795471 -0.186444 -0.211141 -0.104142 -0.108146 -0.781160 -0.148263 0.261765 0.231479 0.206321 0.208139 0.227998 0.232074 0.207588 0.231608 0.217724 0.227156 0.242352 0.217793 0.205521 0.279853 0.255397 0.291842 0.245304 0.264451 0.249659 0.222199 0.217675 0.375860 0.368061 0.352534 0.386921 0.355382 0.00000 -5.13055115e-01 1.56351883e+00 2.92572726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3041 3.9741 0.7436 4.2482 -143.8961 -135.9753 -139.7462 2.4082 3.0678 7.9074 -4.0236 3.8972 0.1264 2.4082 3.0678 7.9074 -30.6738 1.7028 -5.2623 14.8535 22.9035 -4.4563 15.7519 26.8094 23.5471 -15.0046 -5423.2321 -2421.6619 -1162.8416 257.6660 24.6775 124.5157 72.4728 -10.0596 111.0797 -1451.5983 -1029.2072 -611.6014 11.6530 65.1080 49.7084 0 -1225.535139 5.405E-9 1.417E-5 -2.9914112,2.8974586,0.0939525,1.7904719,2.2808009,5.8789645 C01[X(C16H26O8)] -0.5130551 1.5635188 0.2925727 @ 0.000045722 0.000003664 0.000024870 -0.000014871 0.000018677 -0.000015960 -0.000004942 0.000001560 0.000028640 -0.000001417 -0.000006876 -0.000015485 0.000004614 0.000005407 -0.000001758 0.000004755 -0.000000473 0.000011647 0.000015590 0.000015423 -0.000001757 0.000024837 0.000019764 -0.000006247 -0.000014511 0.000011565 -0.000013714 0.000002667 -0.000016036 -0.000013341 -0.000011266 -0.000039271 0.000054368 -0.000005697 -0.000018722 -0.000011635 0.000007747 0.000018843 -0.000016154 0.000021883 -0.000043266 0.000015182 -0.000023402 0.000015902 0.000025361 -0.000052486 0.000015989 -0.000029980 0.000007884 0.000005183 -0.000014555 -0.000013559 -0.000000115 0.000006268 0.000011248 -0.000001848 -0.000002212 -0.000010288 -0.000001142 0.000005465 0.000023540 -0.000005735 -0.000033800 0.000009293 -0.000003031 0.000016781 0.000006767 0.000009350 -0.000004097 -0.000022850 -0.000003328 0.000004850 0.000006753 -0.000017182 0.000003726 0.000001035 -0.000004098 -0.000002302 -0.000000666 -0.000007012 0.000000391 0.000004863 -0.000003111 0.000001289 -0.000001821 0.000004077 0.000009849 0.000001723 -0.000008544 -0.000007857 -0.000012215 -0.000011328 0.000010266 -0.000002386 -0.000002066 -0.000000143 0.000002684 0.000004181 0.000008804 0.000005676 -0.000009816 0.000002533 -0.000001595 -0.000007683 0.000007357 -0.000005379 -0.000011151 0.000003923 -0.000005766 -0.000012641 0.000008054 -0.000011238 0.000007315 -0.000000795 -0.000006321 0.000002207 -0.000003157 0.000004894 0.000004186 -0.000002938 0.000013212 -0.000003964 -0.000005626 0.000003480 0.000011068 -0.000003344 -0.000005094 0.000013266 -0.000003238 -0.000001573 0.000006283 -0.000002444 0.000010064 0.000007053 -0.000006175 0.000001500 0.000017229 -0.000006641 -0.000022369 0.000005803 0.000006375 -0.000012962 -0.000006324 0.000000208 0.000011225 0.000019285 -0.000023339 0.000011016 0.000001483 -0.000007514 320.1663999999998 AuxInfo=1/0/N:18,23,13,12,17,22,11,10,9,20,19,21,24,14,16,15,6,5,7,8,4,2,3,1/E:(19,20)/CRV:5.3,6.3/rA:50OOOOOOOOCCCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s2s9;s4;s1s3;s10;s11;s5s15;s6s16s19;s3s15;s2s17;s15;s7s8s21;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000158101 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H26O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.1663999999998 0 1 AuxInfo=1/0/N:18,23,13,12,17,22,11,10,9,20,19,21,24,14,16,15,6,5,7,8,4,2,3,1/E:(19,20)/CRV:5.3,6.3/rA:50OOOOOOOOCCCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s2s9;s4;s1s3;s10;s11;s5s15;s6s16s19;s3s15;s2s17;s15;s7s8s21;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18789.inp" -scrdir="/scratch/" chk=000158101-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158101 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000607 0.000121 0.081982 0.024398 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.142740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2491.9474846451 292 680 292 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 AuxInfo=1/0/N:18,23,13,12,17,22,11,10,9,20,19,21,24,14,16,15,6,5,7,8,4,2,3,1/E:(19,20)/CRV:5.3,6.3/rA:50OOOOOOOOCCCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s2s9;s4;s1s3;s10;s11;s5s15;s6s16s19;s3s15;s2s17;s15;s7s8s21;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408699 0.000000 2.440008 3.127907 0.000000 4.467873 5.956655 3.728460 0.000000 4.261598 6.474912 4.208909 2.895096 0.000000 2.863998 5.101724 3.782408 4.837827 2.812922 0.000000 5.399974 5.869784 3.685909 2.679596 5.171051 6.526879 0.000000 4.428596 3.996673 3.074293 3.986635 6.104775 6.495563 2.393627 0.000000 2.455461 2.478954 4.613427 6.424720 6.404360 4.751181 7.226351 5.693128 0.000000 3.016879 2.959174 4.873709 5.953303 6.512449 5.497234 6.697088 5.141982 1.557257 0.000000 2.999715 3.905178 5.426825 6.731813 6.178593 4.385839 8.035930 6.840133 1.556508 2.449991 0.000000 3.065367 4.026579 5.000495 5.159974 5.547475 4.940089 6.474558 5.444599 2.484528 1.569934 2.508028 0.000000 3.038970 4.498669 5.336872 5.730477 5.289320 4.157883 7.373097 6.518519 2.474399 2.504765 1.562147 1.563167 0.000000 1.468777 1.464326 3.273557 5.774401 5.721158 3.994324 6.326188 4.847107 1.537911 2.557303 2.634974 3.298942 3.323240 0.000000 3.571647 5.126366 2.478674 1.490692 2.429675 3.791217 2.866238 3.767117 5.839607 5.710955 6.213429 5.144148 5.492080 4.911580 0.000000 1.448458 2.978984 1.467883 4.232735 3.829519 2.540098 4.923556 4.294193 3.791478 4.397181 4.322798 4.424897 4.362089 2.471678 2.967572 0.000000 3.254274 2.451620 4.357656 5.611096 6.736543 6.031360 5.764023 3.908171 2.548731 1.512881 3.808479 2.608061 3.814163 2.820661 5.393070 4.345464 0.000000 3.313343 4.493845 5.625296 7.236803 6.092231 3.779964 8.646012 7.623068 2.630643 3.870816 1.541450 3.853793 2.600653 3.071280 6.490276 4.281528 5.066543 0.000000 2.921854 5.035953 2.863209 2.448014 1.465244 2.394914 4.369370 4.850006 5.180774 5.288319 5.216853 4.541329 4.476983 4.386745 1.546888 2.514214 5.385397 5.292368 0.000000 2.422227 4.473277 2.445131 3.817833 2.482103 1.471075 5.160512 5.209562 4.781688 5.322145 4.865231 4.907252 4.580410 3.725282 2.543552 1.551606 5.483055 4.600475 1.535756 0.000000 2.933623 3.844334 1.483871 2.410268 3.780113 4.259606 2.508471 2.399895 5.004149 4.822094 5.737802 4.652324 5.261627 3.981953 1.555748 2.463915 4.208940 6.198695 2.494012 2.924955 0.000000 3.009748 1.421380 3.565976 5.640861 6.725626 5.858069 5.378342 3.295222 2.845684 2.514071 4.306912 3.624250 4.565597 2.423220 5.138430 3.753629 1.356264 5.268225 5.281651 5.122053 3.750254 0.000000 4.736171 6.138873 3.092399 2.490564 2.887424 4.415857 3.103683 4.503968 7.126850 7.142318 7.512852 6.653591 6.897118 6.019031 1.540152 3.748292 6.747727 7.588892 2.571305 3.135368 2.597146 6.298715 0.000000 4.284231 4.512166 2.427850 3.032716 5.032079 5.748172 1.448551 1.464770 6.093497 5.742282 7.030667 5.760497 6.597841 5.064927 2.608047 3.772737 4.775214 7.592585 3.915720 4.349470 1.543902 4.169075 3.083938 0.000000 3.365649 2.669883 5.321074 7.440052 7.450953 5.626690 8.022017 6.274709 1.107832 2.200509 2.204334 3.422436 3.416239 2.105097 6.806449 4.558015 2.978445 3.063155 6.204863 5.673714 5.851870 3.126015 8.034612 6.814115 0.000000 4.080760 3.762826 5.958521 6.938734 7.520464 6.459568 7.651593 6.007095 2.159792 1.109958 2.812315 2.181767 3.004331 3.445487 6.787920 5.473308 2.144533 4.310651 6.348757 6.391025 5.895692 3.243567 8.236045 6.734818 2.367236 0.000000 4.058539 4.603670 6.457680 7.677774 7.203405 5.443858 8.952537 7.638188 2.137105 2.778464 1.110945 2.978704 2.177355 3.497182 7.253690 5.402818 4.231258 2.160800 6.280766 5.974885 6.731898 4.882970 8.589018 7.960048 2.348622 2.686296 0.000000 4.157682 4.964819 5.969293 5.643923 6.226940 5.893150 6.995052 6.031104 3.382186 2.218049 3.280522 1.105373 2.232927 4.352486 5.878707 5.487587 3.143848 4.683936 5.350153 5.890928 5.450376 4.358154 7.414242 6.438979 4.169714 2.362081 3.449594 0.000000 2.734057 3.958984 4.274386 4.066720 4.728065 4.553139 5.437343 4.642096 3.049572 2.199317 3.253670 1.103768 2.206872 3.370869 4.129893 3.892844 2.664646 4.381466 3.685748 4.276462 3.706684 3.488443 5.659903 4.817206 4.071865 3.040262 3.934044 1.781059 0.000000 2.667438 4.635500 4.824867 5.075987 4.260168 3.166105 6.928110 6.367773 3.020005 3.232891 2.187769 2.202577 1.104261 3.384171 4.741754 3.764890 4.307130 2.655798 3.556765 3.680087 4.756099 4.848714 6.068944 6.203427 4.047890 3.943910 3.045071 2.968986 2.329968 0.000000 4.125961 5.559986 6.396942 6.419950 5.853459 4.866558 8.240694 7.488988 3.382336 3.292208 2.212726 2.231153 1.105816 4.386841 6.331553 5.405491 4.675031 3.089931 5.251874 5.461373 6.236853 5.560287 7.735918 7.567958 4.177353 3.498065 2.374007 2.405268 2.957717 1.784340 0.000000 2.109721 2.033424 3.636480 6.510079 6.091599 3.953215 7.037163 5.619528 2.214970 3.536143 3.005712 4.260083 3.976944 1.107201 5.472984 2.656162 3.861049 2.913799 4.842152 3.854435 4.638466 3.304444 6.393473 5.720359 2.431739 4.298729 3.819602 5.316536 4.381042 3.941294 4.974773 0.000000 2.116211 2.980573 2.036133 5.277325 4.688464 2.935030 5.708925 4.902709 4.018637 4.908501 4.609445 5.176610 4.981783 2.558912 3.935989 1.107781 4.863644 4.323789 3.500321 2.230065 3.361883 4.076915 4.456258 4.458062 4.567848 5.915545 5.640296 6.271345 4.799145 4.458913 6.022508 2.289192 0.000000 4.171126 3.422121 5.000295 5.705934 7.215544 6.863005 5.690561 3.863733 3.562436 2.261856 4.690218 3.038508 4.469025 3.898674 5.744516 5.188699 1.094832 6.035987 5.920660 6.238900 4.577263 2.108132 7.113007 4.900736 3.954732 2.585721 5.010710 3.237367 3.000046 4.993672 5.200933 4.948067 5.794733 0.000000 2.719366 4.308131 4.851822 6.523227 5.177592 2.711022 7.968217 7.146287 2.951487 4.153981 2.187419 4.001786 2.826337 2.860169 5.654640 3.430343 5.148846 1.105035 4.406003 3.581503 5.489125 5.180903 6.644904 6.932985 3.573500 4.824450 3.086091 4.949961 4.252862 2.454053 3.488356 2.637433 3.483596 6.134619 0.000000 4.222923 5.575560 6.529232 7.771674 6.375330 4.158058 9.417949 8.545152 3.570110 4.625348 2.188317 4.351417 2.884348 4.144321 7.117691 5.151110 5.939516 1.105887 5.794243 5.210124 7.006381 6.273186 8.207861 8.453700 3.988219 4.944059 2.479347 5.020927 4.933081 2.908193 2.986540 4.008477 5.248473 6.840405 1.782121 0.000000 3.846580 4.522556 6.007684 8.063113 6.960065 4.458867 9.245630 8.039431 2.889089 4.330737 2.208139 4.651312 3.566194 3.239125 7.206425 4.692721 5.424269 1.107349 6.090761 5.206635 6.772126 5.462371 8.225087 8.085086 2.931056 4.666730 2.542156 5.486384 5.218847 3.717349 4.059246 2.774382 4.483380 6.448061 1.802051 1.784353 0.000000 2.538746 4.720621 3.222698 2.596743 2.116650 2.636313 4.655450 4.818620 4.471000 4.414267 4.422475 3.502947 3.499719 3.964039 2.170305 2.726450 4.666977 4.727295 1.109234 2.157243 2.706464 4.810642 3.509169 4.172341 5.549967 5.428489 5.431689 4.266168 2.659382 2.645316 4.247296 4.589669 3.782255 5.171305 4.001674 5.199024 5.618287 0.000000 3.368149 5.124032 2.674555 4.183588 2.753227 2.125052 5.249101 5.545858 5.743835 6.334547 5.891165 5.992122 5.681793 4.546151 2.782817 2.164000 6.367800 5.496584 2.179564 1.108350 3.302174 5.846536 2.781875 4.499572 6.562682 7.414229 6.999570 6.974049 5.320717 4.770459 6.552618 4.522698 2.496013 7.107367 4.432634 6.094524 5.994439 3.082561 0.000000 2.566882 3.458811 2.129333 2.558617 4.055266 4.385828 3.008792 2.398215 4.280845 3.863773 5.028491 3.652103 4.455311 3.532589 2.178393 2.693776 3.277174 5.720509 2.716705 3.287669 1.107229 3.098987 3.527608 2.161023 5.170952 4.909199 5.950120 4.395440 2.696255 4.108852 5.409152 4.391124 3.668586 3.593696 5.164904 6.513938 6.351243 2.455719 3.951146 0.000000 3.781905 2.073974 3.648551 5.760242 7.165692 6.531649 4.975930 2.671438 3.926484 3.538283 5.389487 4.561377 5.588959 3.334172 5.284931 4.215594 2.178074 6.296542 5.717386 5.604812 3.771396 1.090748 6.294833 3.772035 4.133288 4.196974 5.971046 5.220235 4.276274 5.801593 6.584595 4.094151 4.497089 2.508031 6.131852 7.318195 6.455639 5.382620 6.187196 3.296022 0.000000 5.506176 6.638444 3.645455 2.636609 3.808668 5.489178 2.468714 4.307680 7.811474 7.674927 8.317608 7.233482 7.662072 6.714556 2.174262 4.576455 7.100205 8.516356 3.506000 4.170132 2.933647 6.630706 1.101903 2.858634 8.694835 8.746042 9.367652 7.918227 6.189485 6.906618 8.502844 7.160848 5.271926 7.327292 7.614431 9.171107 9.143617 4.311067 3.834985 3.865012 6.463677 0.000000 5.305958 6.974268 3.985477 2.866060 2.439614 4.388989 4.018862 5.553228 7.709662 7.772805 7.895712 7.114763 7.189517 6.672784 2.181660 4.351078 7.540969 7.850767 2.719198 3.365998 3.534532 7.189580 1.102900 4.151281 8.663922 8.857297 8.975317 7.841287 6.140233 6.260830 7.930261 6.994054 5.044802 7.924582 6.864747 8.345445 8.546754 3.723132 2.926606 4.344217 7.277972 1.804486 0.000000 4.620167 5.836606 2.715797 3.439136 3.441343 4.282130 3.613047 4.611489 7.043472 7.258274 7.509627 6.960911 7.115460 5.775447 2.189823 3.392355 6.841142 7.446972 2.951101 2.943742 2.774063 6.202101 1.105097 3.233603 7.861230 8.366495 8.605217 7.826838 6.048771 6.297926 8.026888 5.985746 3.858829 7.323380 6.463590 8.133276 7.956421 3.945440 2.310909 3.818901 6.167250 1.783893 1.793035 0.000000 4.733929 4.785019 2.481208 3.824754 5.459644 6.002443 2.048973 2.117616 6.634470 6.481556 7.617860 6.621593 7.340256 5.428473 3.117277 3.939118 5.501566 8.024221 4.396544 4.546424 2.195557 4.675419 3.114039 1.106569 7.272521 7.487661 8.578817 7.379623 5.726495 6.896145 8.354133 5.906770 4.396939 5.725189 7.298773 8.924938 8.415566 4.849663 4.453582 3.041471 4.177851 2.829118 4.211725 2.938481 0.000000 5.014719 6.741053 4.457484 0.991584 2.472758 4.870295 3.512289 4.977008 6.986456 6.562757 7.095810 5.592446 5.986902 6.399510 2.028093 4.767266 6.388618 7.501305 2.565808 4.044452 3.275197 6.496401 2.720806 3.972167 8.043263 7.526460 8.038162 6.018988 4.538264 5.234323 6.559133 7.084020 5.804876 6.502120 6.756401 7.915164 8.392082 2.777581 4.358087 3.430602 6.690085 2.952872 2.696534 3.758577 4.676731 0.000000 4.334299 6.677461 4.708577 3.791077 0.991701 2.359643 6.093692 6.830385 6.312774 6.567065 5.868084 5.553313 5.020980 5.735611 3.285589 4.027388 6.997896 5.607805 1.995168 2.586848 4.478851 7.044739 3.773169 5.839851 7.344511 7.527287 6.863188 6.241356 4.888215 3.934134 5.486043 6.006544 4.785290 7.560102 4.695232 5.756588 6.496076 2.399881 2.946487 4.648971 7.601853 4.749878 3.290481 4.168041 6.253962 3.362583 0.000000 3.363021 5.351048 4.166656 5.698535 3.614736 0.989284 7.193102 7.072150 5.096047 6.053740 4.735672 5.668323 4.788216 4.249501 4.532151 2.875925 6.595666 3.850946 3.258781 2.034185 4.902923 6.294463 4.952997 6.325688 5.836913 6.983208 5.755332 6.659162 5.375748 3.879442 5.486858 3.942777 2.894492 7.501444 2.755558 4.222024 4.327079 3.593970 2.316204 5.119775 6.954586 6.036631 4.915866 4.622671 6.437503 5.749296 3.124013 0.000000 5.237519 6.035466 3.881279 1.837277 4.575143 6.199491 1.003858 2.894407 7.057742 6.448718 7.710620 6.005518 6.881253 6.294388 2.475720 4.903860 5.676652 8.352881 3.898446 4.941230 2.491540 5.505337 2.984020 2.019225 7.941197 7.395077 8.616997 6.451795 4.925397 6.403881 7.668420 7.067926 5.819664 5.577004 7.688578 9.040038 9.051252 4.084776 5.148812 2.794458 5.274511 2.495258 3.734910 3.738775 2.828753 2.644512 5.502818 6.959731 0.000000 5.416683 4.820969 3.935551 4.578155 6.890909 7.437146 2.484701 0.992112 6.598934 5.978670 7.786878 6.315088 7.457587 5.778543 4.498411 5.230641 4.654764 8.599287 5.710883 6.112983 3.260796 4.050273 5.047995 1.994343 7.120406 6.771506 8.549531 6.819243 5.519031 7.331627 8.405361 6.527998 5.785418 4.453043 8.133416 9.527595 8.992473 5.724448 6.364136 3.337333 3.257920 4.651708 6.103054 5.168907 2.403249 5.550656 7.669966 8.002610 3.156940 0.000000 C16H26O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 AuxInfo=1/0/N:18,23,13,12,17,22,11,10,9,20,19,21,24,14,16,15,6,5,7,8,4,2,3,1/E:(19,20)/CRV:5.3,6.3/rA:50OOOOOOOOCCCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s2s9;s4;s1s3;s10;s11;s5s15;s6s16s19;s3s15;s2s17;s15;s7s8s21;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3420930 0.2079603 0.1628596 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= 19306 NPrTT= 97602 LenC2= 17393 LenP2D= 54641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.29D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.06647952603 -1225.13661777790 -0.070138251865 -1225.49970444823 -0.363086670330 -1225.51852126984 -0.018816821610 -1225.53166102076 -0.013139750921 -1225.53466804179 -0.003007021028 -1225.53474159408 -0.000073552290 -1225.53475106030 -0.000009466222 -1225.53518110115 -0.000430040852 -1225.53518196407 -0.000000862916 -1225.53518188900 0.000000075062 -1225.53518232955 -0.000000440542 -1225.53518234657 -0.000000017020 -1225.53518234785 -0.000000001284 -1225.53518234817 -0.000000000317 -1225.53518234815 0.000000000021 -1225.53518235 16 1.219855200706e+03 -7.854636687658e+03 2.917298819959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 2818572288 MDV= 1903293240 LenX= 1903293240 LenY= 1903207535 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591325. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.13D+02 7.33D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 5.26D+01 2.07D+00. 150 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.21D-01 3.63D-02. 150 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 8.24D-05 5.82D-04. 88 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.02D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 8.14D-13 5.84D-08. 1 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 6.72D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.309 9.899 195.653 0.870 -2.589 171.755 302.541 14.781 307.201 7.436 2.456 330.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5635.800S Sat Sep 2 07:39:05 2017 -18.79255 -18.78471 -18.77987 -18.77921 -18.77839 -18.77377 -18.75404 -18.74738 -10.01301 -10.00339 -9.99268 -9.97622 -9.97590 -9.96433 -9.95613 -9.93105 -9.90428 -9.90172 -9.89994 -9.88362 -9.88203 -9.88073 -9.87941 -9.87864 -0.99572 -0.96773 -0.95953 -0.95102 -0.94585 -0.93113 -0.91789 -0.89123 -0.76524 -0.73701 -0.71778 -0.69657 -0.66993 -0.65191 -0.64844 -0.61860 -0.59254 -0.58690 -0.57407 -0.56563 -0.53305 -0.51658 -0.50233 -0.50018 -0.49328 -0.47735 -0.46861 -0.45417 -0.45035 -0.44201 -0.43607 -0.42578 -0.42299 -0.41242 -0.40639 -0.39433 -0.38823 -0.38137 -0.37398 -0.37136 -0.36953 -0.36671 -0.35241 -0.34209 -0.33599 -0.33401 -0.32740 -0.32563 -0.31359 -0.31220 -0.30681 -0.30382 -0.29875 -0.29142 -0.28721 -0.28215 -0.27654 -0.26972 -0.26802 -0.26197 -0.25850 -0.25058 -0.24159 -0.24045 -0.23464 -0.23133 -0.22226 -0.21590 -0.18049 -0.00653 0.00043 0.02312 0.05290 0.05522 0.05915 0.06486 0.07060 0.07934 0.08937 0.09099 0.09739 0.10497 0.10710 0.11081 0.11472 0.11638 0.12320 0.12379 0.12808 0.13329 0.14015 0.14493 0.14744 0.15110 0.15625 0.15995 0.16404 0.16561 0.16820 0.17160 0.17413 0.18052 0.18301 0.18834 0.18957 0.19766 0.20430 0.20678 0.21090 0.21884 0.22365 0.22632 0.23197 0.23241 0.23539 0.24830 0.25385 0.25895 0.26723 0.26905 0.29009 0.29093 0.29412 0.30256 0.31301 0.31677 0.32711 0.32900 0.33507 0.34221 0.34888 0.35410 0.35975 0.36900 0.37180 0.37484 0.38881 0.39337 0.39538 0.39726 0.40031 0.40670 0.42097 0.42666 0.43220 0.44492 0.44795 0.46082 0.46214 0.46543 0.47308 0.47608 0.48801 0.49297 0.50191 0.51738 0.52177 0.52476 0.53273 0.55048 0.55366 0.57009 0.57437 0.58630 0.60575 0.61048 0.61600 0.62290 0.64563 0.65903 0.66723 0.67424 0.68568 0.70591 0.73668 0.74918 0.77026 0.78406 0.78715 0.82169 0.82924 0.84213 0.85118 0.85189 0.86815 0.87940 0.88327 0.89760 0.90773 0.92245 0.92519 0.93434 0.94226 0.95499 0.95719 0.97342 0.98343 0.98744 1.00341 1.01264 1.01466 1.02710 1.03391 1.04355 1.05456 1.07319 1.08066 1.08800 1.10267 1.10935 1.11605 1.12016 1.13459 1.14673 1.16467 1.17257 1.17920 1.18798 1.20594 1.21781 1.22979 1.23406 1.25035 1.26566 1.27592 1.28738 1.30551 1.32181 1.32603 1.35144 1.37243 1.40576 1.43271 1.47768 1.51057 1.53052 1.66916 1.70321 1.73217 1.76941 1.79562 1.81224 1.85869 1.92910 22.40269 22.43117 22.48377 22.52687 22.53924 22.56330 22.60516 22.62169 22.63448 22.64855 22.65988 22.66497 22.68956 22.69684 22.71226 22.71974 41.47960 41.50669 41.52659 41.52907 41.54485 41.55823 41.56924 41.60939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O 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 H H H H -0.262109 -0.232731 -0.232053 -0.515974 -0.473097 -0.455843 -0.444144 -0.441849 -0.266815 -0.131278 -0.012504 -0.448838 -0.455867 -0.060623 0.283119 -0.007669 -0.290003 -0.795512 -0.186297 -0.211149 -0.103809 -0.108123 -0.781247 -0.148411 0.261831 0.231587 0.206359 0.208143 0.227997 0.231956 0.207542 0.231653 0.217730 0.227179 0.242404 0.217775 0.205511 0.279825 0.255423 0.291864 0.245302 0.264465 0.249674 0.222193 0.217668 0.375860 0.368057 0.352535 0.386914 0.355380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O C C C C C C C C C C C C C C C C -0.262109 -0.232731 -0.232053 -0.140114 -0.105039 -0.103308 -0.057231 -0.086468 -0.004985 0.100309 0.193854 -0.012698 -0.016370 0.171030 0.283119 0.210061 -0.062824 -0.129821 0.093528 0.044273 0.188055 0.137179 -0.044916 0.069257 0.00000 7.48810307e-01 1.43586114e+00 -4.13831645e-01 2.03309158e+02 9.89875944e+00 1.95652543e+02 8.70237012e-01 -2.58943990e+00 1.71754591e+02 -12.7454 -8.4754 -0.0004 0.0003 0.0004 5.1412 12.0043 39.0724 57.1029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2123 38.9348 56.6639 65.1416 83.4493 88.7007 105.1390 111.5327 128.5689 148.6010 164.3118 187.0659 201.2747 211.4320 224.3434 233.8848 240.1339 251.6717 253.5872 266.2236 279.3648 290.8393 295.2630 315.4443 337.9554 344.7033 358.6865 399.9086 415.6648 419.5542 430.2231 436.0945 457.7710 475.4686 486.3327 508.9146 524.6862 540.0141 548.9056 568.6776 588.8320 608.1426 623.1907 644.1470 681.8200 712.4252 740.2296 775.1608 787.3335 805.1293 838.7784 845.4297 861.2256 885.9383 890.8553 898.4810 908.2253 918.1787 928.8452 950.0107 952.6826 955.9505 966.6517 984.2064 988.6192 995.7283 998.6415 1015.4223 1019.8415 1041.8403 1054.1011 1057.3182 1070.2262 1077.3544 1090.1459 1110.3789 1119.4749 1136.9335 1167.2421 1169.6614 1176.5406 1205.0520 1206.5080 1213.1881 1218.8268 1228.9896 1240.5113 1254.4075 1263.0997 1274.3334 1277.0789 1285.7131 1294.8602 1302.0170 1303.6078 1304.7779 1312.5096 1318.9449 1329.8065 1330.8083 1336.4772 1338.8122 1363.1780 1367.3402 1369.7535 1373.2221 1383.7311 1384.5911 1391.1406 1400.4276 1447.1698 1462.6010 1471.8397 1472.3978 1480.5244 1485.4526 1489.5756 1649.7701 2954.9479 2961.4348 2968.1774 2992.9090 2995.5506 2996.0940 3002.2053 3006.0162 3012.2887 3015.1166 3016.2190 3019.1130 3027.0888 3050.6912 3058.1074 3072.5792 3078.0916 3089.2410 3113.1643 3145.6855 3212.8599 3329.5098 3552.4290 3554.7489 3557.2699 3582.4577 4.7630 5.3931 4.4917 5.4214 5.3707 3.8083 2.4168 3.0002 4.8686 5.2289 4.2736 4.0436 3.0223 1.5521 1.6522 1.8453 1.6113 1.5704 2.6486 3.5023 2.7810 2.8802 2.9249 4.8304 2.3115 3.1975 3.9728 1.9901 2.7882 2.0769 3.7343 1.6576 3.2770 3.7049 3.3935 3.9630 4.5518 4.4789 4.4731 5.1994 3.8668 1.1489 5.1938 3.6137 3.2583 4.1709 1.4491 3.3944 2.6603 3.1996 3.1313 2.3367 3.6314 3.9835 3.0797 1.7119 2.2753 3.3600 2.2644 4.1514 3.3581 1.9484 3.5346 2.3659 4.2466 3.5294 2.4726 2.9744 2.7126 2.3172 1.8919 2.4169 2.4621 2.7952 1.8610 1.9931 1.9823 2.2192 1.7730 2.0994 1.5951 1.3596 1.4354 1.2244 1.2800 1.3766 1.2837 1.2151 1.4813 1.2500 1.2877 1.4757 1.2235 1.3212 1.2651 1.2587 1.3166 1.2324 1.3935 1.4316 1.6894 1.5607 1.3747 1.4395 1.3723 1.3366 1.2250 1.3479 1.4389 1.3236 1.3382 1.0756 1.0487 1.0578 1.0898 1.0602 1.0530 6.7608 1.0830 1.0833 1.0366 1.0738 1.0456 1.0590 1.0817 1.0844 1.0660 1.0846 1.0871 1.0852 1.0850 1.1036 1.0985 1.1013 1.1031 1.0970 1.1009 1.0885 1.0994 1.0671 1.0652 1.0659 1.0653 1.0668 0.0001 0.0048 0.0085 0.0136 0.0220 0.0177 0.0157 0.0220 0.0474 0.0680 0.0680 0.0834 0.0721 0.0409 0.0490 0.0595 0.0547 0.0586 0.1003 0.1462 0.1279 0.1435 0.1502 0.2832 0.1555 0.2238 0.3011 0.1875 0.2838 0.2154 0.4072 0.1857 0.4046 0.4935 0.4729 0.6047 0.7383 0.7695 0.7941 0.9907 0.7899 0.2503 1.1884 0.8834 0.8925 1.2473 0.4678 1.2017 0.9716 1.2220 1.2980 0.9840 1.5869 1.8421 1.4400 0.8142 1.1058 1.6690 1.1510 2.2075 1.7957 1.0491 1.9460 1.3503 2.4454 2.0617 1.4528 1.8069 1.6623 1.4819 1.2385 1.5919 1.6615 1.9115 1.3031 1.4479 1.4637 1.6902 1.4233 1.6923 1.3010 1.1632 1.2311 1.0618 1.1203 1.2251 1.1639 1.1265 1.3924 1.1960 1.2374 1.4373 1.2086 1.3197 1.2667 1.2625 1.3363 1.2631 1.4519 1.4938 1.7778 1.6482 1.5051 1.5856 1.5170 1.4850 1.3819 1.5225 1.6407 1.5294 1.6512 1.3557 1.3385 1.3511 1.4075 1.3783 1.3765 10.8417 5.5715 5.5977 5.3810 5.6671 5.5282 5.6009 5.7445 5.7734 5.6992 5.8092 5.8272 5.8282 5.8578 6.0517 6.0528 6.1257 6.1581 6.1680 6.2864 6.3462 6.6862 6.9700 7.9198 7.9356 7.9425 8.0664 0.2139 0.3496 0.1921 0.0528 0.1963 0.9718 1.3731 3.3238 2.5911 1.0476 10.2007 4.0213 2.5178 5.9279 37.7578 24.4478 26.8131 47.6614 31.5048 30.7063 25.5585 5.4466 14.3500 11.2565 53.0497 10.4996 10.0823 24.0477 19.5292 52.7801 27.5311 150.0049 28.7933 12.2506 3.6663 19.9677 15.3126 6.7214 6.6693 12.8445 2.3352 216.7925 22.0004 20.1540 8.8457 9.8239 45.2535 8.5323 6.7435 9.6194 18.8690 15.1153 135.5287 26.8366 96.8049 2.4814 26.7048 222.7258 47.0534 42.8240 151.2311 8.5861 39.2581 78.0111 176.5319 37.4773 16.0886 22.0653 10.3560 57.0321 5.7049 47.8492 29.3004 42.4649 61.4887 6.4522 54.7818 2.3430 66.3657 14.5455 6.7390 12.1411 20.9611 37.5652 20.3049 0.1845 2.7926 3.2157 16.0890 20.3228 9.3535 1.3857 3.7263 3.6371 0.5890 12.5771 7.2895 15.8324 21.7184 9.1856 29.9686 20.2944 3.4311 3.1162 3.3267 6.2844 10.3198 18.9753 7.1376 7.6938 91.6925 5.0616 5.3222 17.4818 6.0015 9.5080 7.0987 33.7910 12.7747 38.3354 37.5205 8.3995 2.9510 33.4568 24.8545 27.4380 74.1664 48.5890 19.4396 40.8542 43.2675 2.4483 34.1837 5.5830 106.4092 15.2524 2.7334 9.7699 8.0556 159.4607 7.4280 20.8344 24.9860 12.0929 8 8 8 8 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 1 1 1 1 0.00 0.01 -0.01 0.05 0.06 -0.10 0.00 -0.04 0.03 0.04 0.08 0.02 0.00 0.06 -0.11 -0.02 0.00 -0.14 0.04 0.02 0.13 0.04 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