Gaussian 09 GINC-KIMIK2024 CBGUSER 000274124 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 364.22049999999973 0 1 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2993.inp" -scrdir="/scratch/" chk=000274124.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000274124 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 16 16 16 16 16 16 16 12 12 12 12 12 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 16 39 16 19 20 23 42 24 43 27 44 28 9 12 13 29 11 15 30 11 12 14 31 16 32 33 34 14 35 36 17 18 19 21 20 22 23 24 25 37 26 38 27 28 27 40 28 41 1.381 0.9962 1.207 1.381 1.4061 1.3705 0.9968 1.3647 0.9952 1.3626 0.9953 1.2064 1.5785 1.5656 1.5288 1.0933 1.5621 1.5062 1.1313 1.5793 1.5623 1.5303 1.0937 1.5056 1.121 1.098 1.0968 1.3464 1.0726 1.0715 1.474 1.3665 1.4099 1.4107 1.465 1.4662 1.4106 1.3599 1.389 1.0973 1.3424 1.0989 1.4126 1.5024 1.4071 1.0877 1.4834 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 23 24 27 9 9 9 12 12 13 8 8 8 11 11 15 11 11 11 12 12 14 9 9 9 10 10 16 8 8 8 10 10 33 8 8 14 10 10 13 9 9 17 1 1 2 15 15 19 15 15 20 3 3 17 3 3 18 17 17 25 18 18 26 4 4 19 5 5 20 21 21 27 22 22 28 6 6 23 7 7 24 1 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 39 20 42 43 44 12 13 29 13 29 29 11 15 30 15 30 30 12 14 31 14 31 31 10 16 32 16 32 32 10 33 34 33 34 34 14 35 35 13 36 36 17 18 18 2 11 11 19 21 21 20 22 22 17 23 23 18 24 24 25 37 37 26 38 38 19 27 27 20 28 28 27 40 40 28 41 41 23 25 25 24 26 26 112.2588 116.8338 110.3544 110.9298 111.6114 99.4212 108.1229 113.9698 99.9685 117.1907 116.0827 102.6722 112.4035 106.2952 120.6978 106.1359 107.6656 101.1502 105.3843 114.5518 99.9221 117.2573 116.3814 103.1263 114.5229 112.2081 110.0879 110.0234 106.8544 93.0983 114.5303 113.5928 114.1195 113.5524 107.65 107.7355 122.3295 129.9333 107.4363 122.4222 130.1414 114.4297 127.8248 117.6935 119.0777 112.632 128.2813 119.2702 124.0448 116.6806 120.6628 126.4827 112.847 123.6929 113.4068 122.8978 121.491 113.7166 124.7785 122.1508 119.0923 118.7534 123.9002 116.667 119.4259 124.3513 117.501 118.1448 125.5597 112.9424 121.4901 120.0026 120.1394 119.8569 123.6418 122.1759 114.182 116.2723 123.6106 120.117 123.602 123.582 112.816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 20 20 19 19 42 42 43 43 44 44 12 12 12 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 12 12 29 29 8 8 8 15 15 15 30 30 30 8 8 11 11 30 30 12 12 12 14 14 14 31 31 31 11 11 11 14 14 14 31 31 31 11 11 12 12 31 31 9 9 10 10 32 32 8 8 35 35 9 9 18 18 9 9 17 17 15 15 21 21 15 15 19 19 15 15 22 22 15 15 20 20 3 3 17 17 3 3 18 18 17 17 37 37 18 18 38 38 4 4 19 19 5 5 20 20 21 21 40 40 22 22 41 41 1 1 3 3 3 3 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 16 16 19 19 20 20 23 23 24 24 27 27 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 2 11 17 23 18 24 19 27 20 28 23 25 11 15 30 11 15 30 11 15 30 10 33 34 10 33 34 10 33 34 14 35 14 35 14 35 10 16 32 10 16 32 10 16 32 17 18 17 18 17 18 9 16 32 9 16 32 9 16 32 8 33 34 8 33 34 8 33 34 13 36 13 36 13 36 1 2 1 2 1 2 10 36 10 36 19 21 19 21 20 22 20 22 3 23 3 23 25 37 25 37 3 24 3 24 26 38 26 38 4 27 4 27 5 28 5 28 27 40 27 40 28 41 28 41 6 25 6 25 7 26 7 26 6 23 6 23 7 24 7 24 0.7995 179.8004 2.991 -177.5741 -6.7624 171.9395 -6.9925 173.643 -5.7076 175.2975 179.8094 -0.2323 40.8627 172.0609 -70.3916 -62.9613 68.2369 -174.2156 166.3618 -62.44 55.1075 -59.7728 58.5568 -177.1801 50.672 169.0016 -66.7352 176.9826 -64.6878 59.5753 69.9834 -109.5819 -33.4551 146.9796 -160.5117 19.923 -4.8369 -124.4425 113.52 -130.8377 109.5567 -12.4807 106.5361 -13.0695 -135.1069 92.2963 -84.9938 -146.3246 36.3853 -24.4348 158.2751 -32.9777 89.6432 -152.8497 70.6954 -166.6836 -49.1765 -160.08 -37.459 80.048 56.9422 -61.7294 174.3834 -51.0556 -169.7271 66.3857 -177.7508 63.5776 -60.3096 -69.9816 109.8846 34.5992 -145.5346 161.8823 -18.2515 28.695 -152.4174 -86.9392 91.9484 153.606 -27.5065 -0.6489 179.4989 178.8721 -0.9802 -178.4147 2.3749 -0.832 179.9577 174.3425 -4.5905 -2.871 178.1961 0.8048 -178.5775 -179.9275 0.6902 179.2637 -0.0471 0.0346 -179.2762 6.9427 -171.6104 -173.9883 7.4586 172.8386 -8.1228 -6.1654 172.8732 0.2906 179.6514 179.7306 -0.9086 -0.2905 178.6241 178.3619 -2.7236 -0.5109 179.8671 178.8021 -0.8198 0.1785 179.9751 -178.8351 0.9616 -0.2341 179.806 -179.6391 0.401 -4.469 175.5115 176.4899 -3.5296 -179.6742 0.2825 -0.0512 179.9056 -175.2122 4.8073 4.9764 -175.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 104832 LenC2= 17184 LenP2D= 54197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00547 0.00765 0.00862 0.01074 0.01219 0.01364 0.01494 0.01568 0.01614 0.01651 0.01672 0.01776 0.01883 0.01929 0.01938 0.01950 0.01952 0.01968 0.01985 0.01999 0.02029 0.02075 0.02088 0.02125 0.02151 0.02174 0.02187 0.02368 0.02663 0.02975 0.03572 0.04067 0.04205 0.04240 0.04275 0.04496 0.04695 0.04865 0.05095 0.05382 0.05687 0.05743 0.06058 0.06767 0.07759 0.09935 0.10279 0.11157 0.12098 0.14528 0.15656 0.15801 0.15983 0.15996 0.16001 0.16007 0.16016 0.16098 0.16131 0.16892 0.18562 0.22356 0.22485 0.22576 0.22762 0.23167 0.23600 0.24653 0.24700 0.24865 0.24944 0.24972 0.24997 0.24998 0.25009 0.25018 0.25118 0.25346 0.25473 0.25548 0.25746 0.26990 0.29239 0.30549 0.30650 0.31678 0.32019 0.32279 0.32927 0.33659 0.33932 0.34002 0.34048 0.34243 0.34405 0.34458 0.34542 0.35082 0.35617 0.36012 0.36950 0.37235 0.39579 0.40773 0.42621 0.43388 0.44028 0.44483 0.46426 0.46942 0.48119 0.48273 0.48542 0.48564 0.48681 0.49087 0.49663 0.50285 0.50978 0.51450 0.52285 0.55438 0.67685 0.85578 1.01903 RFO step: Lambda=-1.14229796D-06. 1 2 3 0.00190811 0.00000161 0.00000000 0.00000117 0.00000070 0.00000070 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 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 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 2.66492 1.88141 2.36291 2.65409 2.70009 2.63260 1.87349 2.63536 1.87276 2.63305 1.87061 2.41561 3.03942 2.95137 2.88803 2.07898 2.97463 2.88006 2.07869 3.04707 2.94647 2.89209 2.07805 2.86902 2.07651 2.08512 2.08252 2.58301 2.06516 2.06606 2.78737 2.66703 2.69378 2.69797 2.75575 2.75579 2.66690 2.61655 2.65374 2.06279 2.59970 2.05688 2.67832 2.79140 2.67924 2.07265 2.78783 2.06995 1.89672 2.06716 1.90732 1.91620 1.93466 1.71622 1.90757 1.96435 1.75474 2.05791 2.02866 1.78981 2.04034 1.81845 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2.11180 2.01638 2.04110 2.16230 2.07978 2.14769 2.13899 1.99647 0.00845 3.10870 0.11609 -3.04133 -0.11571 3.05272 -0.00419 3.13910 0.01146 -3.13411 3.14133 0.00247 0.74567 3.11067 -1.14716 -1.07481 1.29018 -2.96765 2.92671 -0.99148 1.03387 -1.06958 0.99163 -3.08535 0.87646 2.93767 -1.13931 3.10012 -1.12185 1.08435 1.21981 -1.83759 -0.57432 2.65147 -2.81686 0.40892 -0.11825 -2.20970 1.95530 -2.43596 1.75577 -0.36242 1.77376 -0.31769 -2.43588 1.58756 -1.55551 -2.48588 0.65424 -0.42407 2.71605 -0.55072 1.60051 -2.67847 1.26608 -2.86587 -0.86166 -2.77685 -0.62561 1.37859 1.00473 -1.05518 3.02785 -0.88216 -2.94208 1.14095 -3.11070 1.11257 -1.08758 -1.23168 1.81413 0.59541 -2.64197 2.84488 -0.39250 0.52201 -2.66283 -1.49088 1.60746 2.73019 -0.45465 -0.01241 -3.05434 3.04232 0.00038 3.04219 -0.11701 -0.09807 3.02591 -3.04254 0.11596 0.09755 -3.02714 -0.00969 -3.13383 -3.13523 0.02382 -3.13635 -0.00593 -0.01169 3.11873 0.00781 3.11968 3.13428 -0.03704 3.14054 0.07072 0.01489 -3.05493 -0.00007 3.13984 3.12534 -0.01794 -0.00457 3.14117 -3.11806 0.02769 -0.00558 3.13862 -3.13628 0.00792 0.01578 -3.12322 3.08534 -0.05367 0.00014 3.13913 -3.13982 -0.00083 0.00043 -3.13333 3.13813 0.00437 -3.13223 0.01215 0.00676 -3.13204 3.12373 -0.02565 -0.02032 3.11348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000048 0.007857 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462506e-06 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 1 1 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 16 39 16 19 20 23 42 24 43 27 44 28 9 12 13 29 11 15 30 11 12 14 31 16 32 33 34 14 35 36 17 18 19 21 20 22 23 24 25 37 26 38 27 28 27 40 28 41 1.4102 0.9956 1.2504 1.4045 1.4288 1.3931 0.9914 1.3946 0.991 1.3933 0.9899 1.2783 1.6084 1.5618 1.5283 1.1001 1.5741 1.5241 1.1 1.6124 1.5592 1.5304 1.0997 1.5182 1.0988 1.1034 1.102 1.3669 1.0928 1.0933 1.475 1.4113 1.4255 1.4277 1.4583 1.4583 1.4113 1.3846 1.4043 1.0916 1.3757 1.0885 1.4173 1.4771 1.4178 1.0968 1.4753 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 19 23 24 27 9 9 9 12 12 13 8 8 8 11 11 15 11 11 11 12 12 14 9 9 9 10 10 16 8 8 8 10 10 33 8 8 14 10 10 13 9 9 17 1 1 2 15 15 19 15 15 20 3 3 17 3 3 18 17 17 25 18 18 26 4 4 19 5 5 20 21 21 27 22 22 28 6 6 23 7 7 24 1 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 39 20 42 43 44 12 13 29 13 29 29 11 15 30 15 30 30 12 14 31 14 31 31 10 16 32 16 32 32 10 33 34 33 34 34 14 35 35 13 36 36 17 18 18 2 11 11 19 21 21 20 22 22 17 23 23 18 24 24 25 37 37 26 38 38 19 27 27 20 28 28 27 40 40 28 41 41 23 25 25 24 26 26 108.6739 118.4396 109.2812 109.7902 110.848 98.332 109.2957 112.5492 100.5393 117.9098 116.2335 102.5487 116.9031 104.1894 121.4715 104.2597 105.6224 101.0937 105.4062 113.2353 100.3337 118.2718 116.412 102.3418 115.3475 114.3609 110.3369 109.9171 104.5944 93.6371 113.7748 112.4012 113.8578 111.9019 110.4004 107.3215 125.0016 127.4701 107.2505 124.6884 127.7969 115.4096 126.7985 117.7919 121.0532 113.9013 124.9979 119.8433 124.6414 115.5075 120.63 125.2348 114.1285 122.042 113.9283 124.0231 120.6603 114.5568 124.7617 121.7408 120.442 117.814 122.4679 118.5026 118.9046 122.2444 119.2351 118.5204 122.9277 116.3254 120.7463 121.0363 119.6328 119.3308 123.4747 121.0009 115.5242 116.9461 123.8965 119.1572 123.0549 122.5638 114.3789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 39 39 20 20 19 19 42 42 43 43 44 44 12 12 12 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 12 12 29 29 8 8 8 15 15 15 30 30 30 8 8 11 11 30 30 12 12 12 14 14 14 31 31 31 11 11 11 14 14 14 31 31 31 11 11 12 12 31 31 9 9 10 10 32 32 8 8 35 35 9 9 18 18 9 9 17 17 15 15 21 21 15 15 19 19 15 15 22 22 15 15 20 20 3 3 17 17 3 3 18 18 17 17 37 37 18 18 38 38 4 4 19 19 5 5 20 20 21 21 40 40 22 22 41 1 1 3 3 3 3 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 16 16 19 19 20 20 23 23 24 24 27 27 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 2 11 17 23 18 24 19 27 20 28 23 25 11 15 30 11 15 30 11 15 30 10 33 34 10 33 34 10 33 34 14 35 14 35 14 35 10 16 32 10 16 32 10 16 32 17 18 17 18 17 18 9 16 32 9 16 32 9 16 32 8 33 34 8 33 34 8 33 34 13 36 13 36 13 36 1 2 1 2 1 2 10 36 10 36 19 21 19 21 20 22 20 22 3 23 3 23 25 37 25 37 3 24 3 24 26 38 26 38 4 27 4 27 5 28 5 28 27 40 27 40 28 41 28 41 6 25 6 25 7 26 7 26 6 23 6 23 7 24 7 0.4711 178.0818 6.7189 -174.1825 -6.7018 174.8975 -0.2795 179.827 0.5495 -179.719 179.9861 0.1548 42.7283 178.1835 -65.7271 -61.5799 73.8752 -170.0353 167.6912 -56.8537 59.2358 -61.3116 56.7792 -176.8096 50.2159 168.3066 -65.2821 177.6136 -64.2956 62.1156 69.8555 -105.2422 -32.9302 151.9722 -161.4266 23.4757 -6.7684 -126.5904 112.0395 -139.593 100.585 -20.7851 101.6335 -18.1885 -139.5586 90.9637 -89.0923 -142.4349 37.5091 -24.3329 155.6112 -31.5716 91.6902 -153.4678 72.53 -164.2082 -49.3662 -159.1221 -35.8603 78.9817 57.5953 -60.4267 173.5155 -50.5203 -168.5423 65.3999 -178.2156 63.7624 -62.2954 -70.5895 103.8938 34.0729 -151.4438 162.9858 -22.531 29.8579 -152.6409 -85.4711 92.0301 156.3695 -26.1293 -0.6699 -174.9285 174.2701 0.0115 174.2667 -6.7896 -5.6826 173.2611 -174.2943 6.7075 5.6485 -173.3496 -0.5549 -179.5609 -179.592 1.402 -179.6815 -0.3415 -0.6967 178.6433 0.455 178.6842 179.5583 -2.2124 179.9501 4.0614 0.8947 -174.9941 -0.0222 179.872 179.056 -1.0498 -0.2831 179.997 -178.6084 1.6716 -0.3173 179.8316 -179.674 0.4749 0.9143 -178.9156 176.7871 -3.0427 0.0051 179.8447 -179.8924 -0.0528 -0.069 -179.5133 179.6688 0.2245 -179.4614 0.7108 0.3901 -179.4377 179.0633 -1.4893 -1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 364.22049999999973 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232544 0.000000 6.574580 7.092931 0.000000 7.977159 8.956014 2.735925 0.000000 8.625058 8.590414 2.724890 4.644694 0.000000 7.625512 9.135456 4.689614 2.648629 7.095810 0.000000 8.859965 8.281806 4.707468 7.150144 2.715148 9.377737 0.000000 3.689815 4.749043 5.186149 6.951399 6.908819 7.099210 7.030530 0.000000 2.770875 3.704638 4.397196 6.238602 6.302521 6.499841 6.598229 1.578530 0.000000 3.205686 3.318058 6.535524 8.632372 7.884453 8.916894 7.352674 2.270761 2.460656 0.000000 2.402978 2.444433 5.453369 7.526004 6.977995 7.900997 6.749979 2.452302 1.562101 1.579290 0.000000 3.180661 4.213452 6.603921 8.337619 8.302060 8.244665 8.163500 1.565609 2.398327 1.562312 2.426779 0.000000 4.772347 5.241300 5.376665 7.513625 6.507638 8.100679 6.130618 1.528792 2.516002 2.321545 2.857436 2.370020 0.000000 4.565384 4.548446 6.195297 8.491170 7.142396 9.109367 6.357652 2.324695 2.912548 1.530308 2.473523 2.367822 1.346443 0.000000 3.948160 4.627458 2.899999 4.947723 4.879433 5.676758 5.543833 2.563765 1.506242 3.725957 2.666699 3.793112 3.075227 3.721618 0.000000 1.381030 1.206986 6.329469 8.136925 8.027675 8.224491 7.915614 3.612752 2.580563 2.528696 1.505592 3.174094 4.288980 3.807728 3.671403 0.000000 4.479240 5.576525 2.460739 3.749890 5.012079 4.204754 6.326449 3.387132 2.505605 4.941275 3.885001 4.654652 4.202252 5.040028 1.474040 4.592077 0.000000 4.977386 5.130952 2.505037 5.072460 3.779765 6.379209 4.186196 3.420211 2.580764 4.230727 3.241155 4.653275 3.320799 3.843504 1.366452 4.381132 2.431492 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13229 0.85946 0.94781 0.87509 1.24947 1.04207 1.17865 0.49135 0.25683 0.40808 1.13245 0.85921 0.97453 0.83209 1.04235 1.27797 1.09095 0.31430 0.42735 0.24250 1.13219 0.85949 0.93255 0.90810 1.14275 1.04140 1.29243 0.34577 0.23500 0.46798 1.13229 0.85943 0.95095 0.89300 1.11873 1.03334 1.31043 0.35102 0.22097 0.51116 1.13230 0.85941 0.95228 0.89098 0.98402 1.16945 1.30859 0.19066 0.37195 0.51278 1.13227 0.85944 0.95056 0.88810 1.11509 1.04797 1.30475 0.33763 0.23117 0.51115 1.13244 0.85921 0.97504 0.83530 1.34662 1.08490 0.97574 0.41397 0.19400 0.33980 1.17438 0.81400 0.72684 0.61807 0.88563 0.86499 0.85581 0.16154 0.06482 0.07656 1.17428 0.81386 0.70955 0.71909 0.85942 0.91838 0.85486 0.01126 0.19368 0.05826 1.17438 0.81404 0.72819 0.62378 0.90539 0.85674 0.84393 0.20908 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55.9760 -172.3701 -1532.3153 -1481.2578 -978.7546 -62.3830 -54.7536 16.0054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.22049999999973 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317622 0.000000 6.383179 6.859721 0.000000 7.806146 8.789361 2.726226 0.000000 8.406579 8.222266 2.739545 4.597278 0.000000 7.599884 9.193732 4.755030 2.729221 7.149539 0.000000 8.775211 7.977836 4.791078 7.191890 2.798528 9.523475 0.000000 3.815726 4.826435 5.411732 7.162787 7.269325 7.266114 7.418875 0.000000 2.853321 3.758321 4.420033 6.288326 6.370560 6.610194 6.718276 1.608394 0.000000 3.265376 3.355763 6.673008 8.746854 8.143379 9.026906 7.694681 2.275802 2.482500 0.000000 2.455323 2.458883 5.431695 7.528552 6.975681 7.992641 6.812759 2.482922 1.574107 1.612441 0.000000 3.269322 4.297153 6.726598 8.434499 8.578033 8.301211 8.529609 1.561797 2.398782 1.559203 2.449201 0.000000 4.881470 5.276388 5.772296 7.861905 7.105552 8.357467 6.739501 1.528281 2.558728 2.334790 2.891517 2.376555 0.000000 4.639509 4.546178 6.525056 8.778601 7.662379 9.336335 6.931192 2.334068 2.954239 1.530428 2.500665 2.372639 1.366868 0.000000 3.944034 4.621657 2.906018 4.963525 4.933145 5.751101 5.660772 2.669839 1.524063 3.828474 2.702876 3.847833 3.270440 3.908148 0.000000 1.410214 1.250398 6.142953 7.991940 7.792789 8.241434 7.779587 3.679463 2.613240 2.570319 1.518221 3.232685 4.341817 3.838125 3.653259 0.000000 4.431440 5.566012 2.475672 3.779287 5.061508 4.278550 6.444639 3.495482 2.535275 5.011754 3.909775 4.677342 4.398105 5.210945 1.475014 4.553094 0.000000 4.975533 5.069283 2.508625 5.083577 3.801947 6.474208 4.250475 3.588300 2.625163 4.408249 3.294936 4.791947 3.615490 4.132813 1.411331 4.351171 2.471596 0.000000 5.664739 6.595660 1.404486 2.455673 4.140801 3.684149 6.053062 4.803989 3.855813 6.297534 5.107911 6.067396 5.504917 6.352065 2.510044 5.715479 1.425485 2.845122 0.000000 6.117525 6.212926 1.428827 4.150502 2.441571 6.059253 3.663492 4.896080 3.939461 5.864762 4.688403 6.182473 4.937053 5.543357 2.493114 5.583829 2.845291 1.458279 2.434236 0.000000 4.264786 5.922740 3.728855 4.225647 6.411686 3.753456 7.866186 3.624305 2.951307 5.291680 4.388899 4.576656 4.870060 5.717949 2.570631 4.805366 1.427705 3.810796 2.413123 4.266629 0.000000 5.407438 4.967495 3.781356 6.454536 4.244808 7.927540 3.672616 3.862509 3.168861 4.098668 3.249825 4.870186 3.346836 3.520569 2.548195 4.456289 3.854231 1.458300 4.294439 2.447828 5.100532 0.000000 6.547948 7.703427 2.360529 1.393113 4.866233 2.395818 7.139898 5.892393 5.038108 7.516211 6.350671 7.112982 6.724478 7.641382 3.833449 6.814024 2.504978 4.253082 1.411264 3.678143 2.832592 5.696742 0.000000 7.269135 7.030329 2.367093 4.857618 1.394574 7.107698 2.424003 6.018156 5.137492 6.779763 5.661467 7.281822 5.788606 6.282643 3.785858 6.570822 4.226019 2.519178 3.654475 1.384620 5.642563 2.850832 4.719219 0.000000 5.354725 7.119668 4.183340 3.714377 6.912132 2.480922 8.736321 4.941638 4.354293 6.668517 5.765002 5.856649 6.187414 7.098075 3.850592 6.049273 2.473841 4.940522 2.781904 5.078046 1.404299 6.317527 2.444774 6.387925 0.000000 6.665538 5.939551 4.225677 6.939997 3.747193 8.760661 2.416695 5.173052 4.542791 5.284427 4.508443 6.169185 4.457012 4.543500 3.797160 5.622020 4.949528 2.484582 5.083526 2.798184 6.285927 1.375703 6.421731 2.481395 7.407016 0.000000 6.410881 7.935091 3.668693 2.424491 6.266029 1.393348 8.436171 5.947480 5.237955 7.675155 6.628443 7.019964 7.018011 7.966687 4.360126 6.956657 2.886377 5.135355 2.431150 4.860198 2.456671 6.584860 1.417305 6.019212 1.417792 7.482950 0.000000 7.587527 6.968457 3.751387 6.324143 2.440056 8.489295 1.278285 6.212880 5.465315 6.599561 5.657083 7.352573 5.652463 5.918530 4.382526 6.656765 5.200022 2.972328 4.917447 2.488047 6.617256 2.511529 6.097065 1.477145 7.538201 1.475257 7.333326 0.000000 4.425225 5.749688 5.382377 6.796367 7.428495 6.656333 7.876176 1.100150 2.270323 3.335107 3.474399 2.293046 2.243296 3.313862 2.960950 4.546131 3.351671 3.987516 4.604385 5.100854 3.214002 4.512106 5.511856 6.286639 4.374202 5.784387 5.412799 6.661213 0.000000 2.217981 3.763253 4.744706 6.209841 6.976726 6.132910 7.604431 2.159699 1.099997 3.014936 2.130918 2.568786 3.453536 3.823328 2.106109 2.542616 2.518619 3.418479 3.911025 4.556923 2.438866 4.166851 4.882257 5.845179 3.768865 5.524295 4.821696 6.338728 2.520073 0.000000 3.474587 3.154164 7.618336 9.711305 8.990517 9.956539 8.359967 3.336695 3.459277 1.099654 2.282155 2.294470 3.318581 2.246924 4.808594 2.709425 5.988437 5.327126 7.269798 6.773016 6.224114 4.887939 8.482977 7.619957 7.580034 5.967085 8.617974 7.331196 4.358242 3.845395 0.000000 3.302316 2.556487 5.257885 7.603402 6.399523 8.423492 5.940273 3.208664 2.261020 2.239330 1.098844 3.386201 3.179895 2.643301 2.868488 2.086429 4.233647 2.961724 5.223165 4.299941 5.000771 2.554815 6.554852 5.061496 6.362542 3.656897 7.046739 4.858104 4.208661 3.007529 2.747475 0.000000 2.572018 4.083831 6.913056 8.382066 8.976741 7.981560 9.158208 2.246364 2.609149 2.245063 2.703446 1.103396 3.387476 3.385519 4.084071 2.980311 4.675051 5.214086 6.099211 6.542339 4.319612 5.496093 7.019261 7.733051 5.504107 6.840206 6.761460 7.943674 2.733419 2.300679 2.733966 3.777778 0.000000 4.239328 5.205975 7.617586 9.281728 9.409916 9.046627 9.241113 2.228335 3.422576 2.219789 3.459058 1.102022 2.669987 2.658904 4.791811 4.230647 5.581749 5.670917 6.953717 7.052113 5.401175 5.641718 7.960137 8.107594 6.609522 6.875769 7.807084 8.104221 2.700065 3.606844 2.695997 4.303048 1.810982 0.000000 5.877835 6.239650 5.699261 7.786244 6.804947 8.449047 6.390344 2.333655 3.322384 3.404292 3.837753 3.397509 1.092838 2.209090 3.624318 5.328920 4.652355 3.710910 5.564392 4.838885 5.234567 3.395834 6.754943 5.552530 6.460276 4.296674 7.147566 5.379296 2.670543 4.248271 4.349010 3.955845 4.389565 3.548538 0.000000 5.474795 4.974087 7.125944 9.527170 7.910508 10.276012 6.785557 3.405248 3.916894 2.332820 3.249210 3.391126 2.212554 1.093310 4.709702 4.498826 6.088854 4.658174 7.128092 5.998430 6.717836 3.728499 8.464816 6.529318 8.101096 4.474283 8.897572 5.919693 4.346028 4.832517 2.668635 3.077701 4.384968 3.531426 2.701746 0.000000 3.632535 5.520484 4.649604 5.316204 7.247980 4.620909 8.427541 3.051794 2.611170 4.656999 3.975104 3.746479 4.476898 5.244537 2.832367 4.329839 2.192971 4.217154 3.419619 4.962798 1.091581 5.319696 3.923364 6.344136 2.143390 6.611495 3.427482 7.154661 2.645864 1.873137 5.537138 4.778901 3.364239 4.527440 4.998826 6.302442 0.000000 4.993067 4.475950 4.683661 7.271729 5.331495 8.478783 4.541592 3.313605 2.857997 3.167724 2.615569 4.101053 2.603891 2.501609 2.799823 3.953982 4.248197 2.196877 4.971151 3.441957 5.304636 1.088451 6.377205 3.937764 6.626879 2.127161 7.100710 3.483910 4.141537 3.923072 3.911087 1.932919 4.826975 4.803808 2.851944 2.666968 5.299980 0.000000 0.995597 2.377446 7.073322 8.368793 9.063623 8.072527 9.450546 4.802500 3.826797 4.074198 3.305741 4.145604 5.843847 5.505541 4.819979 1.969514 5.214831 5.796306 6.361230 6.861980 4.988641 6.214142 7.154957 7.975692 5.942852 7.412763 6.966608 8.297533 5.392587 3.158753 4.079545 4.025415 3.367763 5.042561 6.853233 6.272959 4.390137 5.822495 0.000000 5.620341 7.602122 5.279864 4.596998 8.006693 2.739465 9.808095 5.398628 4.979947 7.111337 6.346959 6.124348 6.753449 7.650012 4.735275 6.511364 3.460583 5.922255 3.878669 6.153014 2.167515 7.252310 3.436889 7.474659 1.096797 8.397944 2.176364 8.597961 4.744412 4.244041 7.967520 7.065472 5.637906 6.784108 7.081538 8.697478 2.455977 7.463079 6.129069 0.000000 7.210448 6.227993 5.319567 8.030315 4.612687 9.837880 2.636838 5.693085 5.216377 5.484201 4.932049 6.533752 4.752665 4.610742 4.699184 6.044625 5.945902 3.481172 6.162245 3.892846 7.236452 2.155149 7.509747 3.461801 8.410465 1.095372 8.547320 2.183765 6.395077 6.242713 6.029207 3.995510 7.288035 7.143183 4.573212 4.279247 7.468049 2.466532 7.932347 9.373531 0.000000 7.962920 8.698056 2.211519 0.991409 3.659625 3.710851 6.327103 7.222823 6.299245 8.691772 7.438371 8.539941 7.753550 8.618836 4.863988 7.975038 3.909820 4.708657 2.486842 3.571836 4.654348 5.983304 1.958515 4.066549 4.402754 6.301840 3.246708 5.543007 6.962716 6.373034 9.648667 7.371467 8.583458 9.405317 7.621387 9.278077 5.735370 6.889784 8.547616 5.372232 7.377747 0.000000 8.326930 8.376939 2.235710 3.666050 0.991020 6.286465 3.777973 7.301120 6.362703 8.354889 7.128550 8.639060 7.327990 7.983911 4.861118 7.870868 4.699309 3.949749 3.579180 2.493387 5.957287 4.694416 4.085215 1.965406 6.284880 4.445699 5.501331 3.283377 7.348531 6.837763 9.243267 6.678971 8.944843 9.495698 7.063870 8.352237 6.881221 5.767346 8.965887 7.367666 5.399147 2.704665 0.000000 7.658017 9.431352 5.586345 3.714209 8.069616 0.989882 10.364526 7.442785 6.886121 9.216201 8.272276 8.359553 8.640204 9.616373 6.216177 8.444175 4.750139 7.089497 4.403442 6.825876 3.943036 8.531073 3.239072 7.945288 2.548797 9.454773 1.975604 9.288331 6.770503 6.289935 10.115092 8.811809 7.948459 9.049974 8.789766 10.604550 4.633294 8.989356 8.087548 2.384604 10.515234 4.690771 7.229989 0.000000 0.2028500 0.1554937 0.1031010 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= 302 302 302 302 302 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 20100 NPrTT= 104832 LenC2= 17109 LenP2D= 53716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 301 301 301 301 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1334.15675910388 -1334.18002878233 -0.023269678442 -1333.79136880825 0.388659974081 -1334.27140256223 -0.480033753981 -1334.53236556155 -0.260962999320 -1334.61891257240 -0.086547010857 -1334.64581073823 -0.026898165825 -1334.65068047747 -0.004869739245 -1334.65166941580 -0.000988938325 -1334.65177444927 -0.000105033469 -1334.65180238729 -0.000027938020 -1334.65181014318 -0.000007755893 -1334.65200963013 -0.000199486951 -1334.65202400212 -0.000014371990 -1334.65197766335 0.000046338768 -1334.65202736599 -0.000049702634 -1334.65203028114 -0.000002915156 -1334.65203028807 -0.000000006931 -1334.65203028890 -0.000000000825 -1334.65203028902 -0.000000000120 -1334.65203028908 -0.000000000064 -1334.65203029 21 1.329842389595e+03 -8.376659591380e+03 3.083393718722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45732686e-01 3.85282929e+00 -3.68144021e-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 8 8 8 8 8 8 8 6 6 6 6 6 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 0.014576402 0.027919054 -0.007743925 -0.040588822 -0.028064841 0.051296747 0.005815264 -0.002741622 -0.000371215 0.011261938 -0.018569376 0.002125145 0.026538465 -0.003306815 -0.001403565 0.022826157 0.016452510 0.000700103 0.005051248 -0.093833828 -0.014373921 -0.010240574 0.004297574 -0.005206597 0.004412038 0.013195740 0.008291328 -0.001842673 0.003994573 -0.010971938 0.000687432 -0.014205967 0.009009477 0.001816585 0.000560676 0.002751304 0.010034741 0.012717149 -0.005522499 -0.012038352 0.009488816 0.006801196 0.004828052 0.031197600 0.005770221 0.028107001 0.010840603 -0.032884910 -0.008183436 -0.005755489 -0.000619263 0.001395471 -0.038207188 0.000900725 0.019016001 0.012582222 0.000539607 -0.009528209 0.004012421 0.000452452 -0.013558981 0.007659679 -0.001080003 -0.008946818 0.034066478 0.003990752 -0.013041487 0.010900860 -0.000353632 -0.026211158 -0.020540896 -0.001013510 0.002550100 0.001382247 0.000161600 0.002757888 -0.029379254 -0.001748203 -0.010563117 -0.005228813 -0.000883095 -0.002577092 0.097397180 0.013791515 0.003908983 0.001298716 -0.001659543 -0.008757381 -0.019226274 -0.006598276 -0.003509279 -0.000780840 0.002227302 -0.003870855 0.019674243 0.001968750 0.002936289 0.001897726 0.004387707 -0.001920294 -0.003855425 -0.004239482 0.004750349 -0.011267157 -0.008250167 -0.006144075 -0.014344836 -0.002289305 0.006159636 0.000073667 -0.000940813 0.007708325 -0.010151257 -0.005806483 -0.002147204 -0.004949171 -0.000881052 0.000774600 0.005918004 0.000084397 -0.003127447 0.000149407 0.000298000 0.000769718 0.004948648 -0.001142568 -0.002451123 -0.002769963 0.000327102 0.000565695 -0.005446779 0.000108538 0.097397180 0.017247161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.67951778682 -1334.67956581565 -0.000048028834 -1334.67956376961 0.000002046038 -1334.67956594502 -0.000002175404 -1334.67956618814 -0.000000243121 -1334.67956630940 -0.000000121267 -1334.67956632217 -0.000000012767 -1334.67956632271 -0.000000000536 -1334.67956632281 -0.000000000100 -1334.67956632270 0.000000000107 -1334.67956632 10 1.328537989624e+03 -8.305523321834e+03 3.048433422171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.854789 -18.829780 -18.821884 -18.814365 -18.799544 -18.782480 -18.730341 -10.053753 -10.003799 -10.001872 -9.995947 -9.989537 -9.973457 -9.972318 -9.963883 -9.953770 -9.953169 -9.947919 -9.943016 -9.942282 -9.939372 -9.938443 -9.938265 -9.925055 -9.923636 -9.923146 -9.917880 -9.915436 -1.037814 -1.033115 -1.007095 -0.989887 -0.979141 -0.952407 -0.918324 -0.838341 -0.816112 -0.799691 -0.753780 -0.724250 -0.721148 -0.696969 -0.687708 -0.683258 -0.658536 -0.629085 -0.620494 -0.604268 -0.582655 -0.567540 -0.562544 -0.548764 -0.529735 -0.525293 -0.517837 -0.498872 -0.497369 -0.490358 -0.480443 -0.457790 -0.455019 -0.453509 -0.440024 -0.436495 -0.431199 -0.422569 -0.418784 -0.410350 -0.396682 -0.393890 -0.386736 -0.383072 -0.372868 -0.364830 -0.363962 -0.358952 -0.349464 -0.346437 -0.342111 -0.339266 -0.335938 -0.331850 -0.330411 -0.329359 -0.327057 -0.320661 -0.313525 -0.312028 -0.309287 -0.300398 -0.297156 -0.290868 -0.255447 -0.245865 -0.239524 -0.229763 -0.207404 -0.186515 -0.182641 -0.126714 -0.074629 -0.060817 -0.050991 -0.047617 -0.031512 -0.025299 0.001680 0.010482 0.018811 0.047177 0.055277 0.063537 0.078379 0.081472 0.089833 0.094509 0.095591 0.097370 0.102027 0.107354 0.109795 0.115262 0.123422 0.129197 0.130098 0.130802 0.142934 0.147085 0.151645 0.158565 0.165421 0.173641 0.176890 0.182521 0.187084 0.190222 0.194879 0.197782 0.202155 0.212379 0.215945 0.226567 0.228685 0.233389 0.237957 0.243695 0.254247 0.255407 0.267223 0.268245 0.272425 0.278513 0.285485 0.286984 0.292812 0.298068 0.300116 0.303466 0.308765 0.319877 0.329305 0.331180 0.333734 0.340056 0.342593 0.349249 0.354250 0.357066 0.365977 0.369575 0.371791 0.374157 0.377059 0.382602 0.386138 0.392253 0.396184 0.402402 0.404034 0.407712 0.411482 0.420881 0.425832 0.431111 0.437334 0.447608 0.456412 0.459060 0.469357 0.476417 0.479809 0.489582 0.499544 0.506982 0.508574 0.515412 0.522136 0.535603 0.536284 0.545681 0.547912 0.558186 0.567911 0.577601 0.583052 0.592271 0.600410 0.602615 0.616721 0.624174 0.630075 0.635235 0.648712 0.652309 0.656977 0.668832 0.677653 0.685048 0.692391 0.706379 0.713127 0.730778 0.748714 0.752279 0.759587 0.766170 0.770191 0.797310 0.810387 0.813642 0.822087 0.824018 0.836209 0.844385 0.851534 0.864978 0.866401 0.874380 0.905745 0.913913 0.928068 0.935039 0.947140 0.964202 0.966109 0.985637 1.003360 1.005212 1.014571 1.028058 1.048745 1.059414 1.077638 1.086993 1.095451 1.100385 1.101462 1.128758 1.137195 1.154702 1.156656 1.166948 1.185957 1.186283 1.207390 1.222390 1.239509 1.251712 1.262043 1.273614 1.333870 1.365166 1.377469 1.411117 1.472190 1.512457 1.530865 1.609754 1.687061 1.709066 1.715631 1.728137 1.760243 1.801801 22.249488 22.394591 22.433691 22.460626 22.511550 22.534957 22.554098 22.572438 22.575542 22.588955 22.596527 22.643266 22.652570 22.667162 22.679231 22.687240 22.693576 22.712909 22.752176 22.776985 22.788467 41.441329 41.487322 41.503683 41.518297 41.523893 41.529681 41.582017 29.115752 29.116213 29.116544 29.116664 29.116649 29.116851 29.117477 15.956561 15.953316 15.955662 15.953945 15.953685 15.955356 15.953773 15.954647 15.952804 15.952791 15.955958 15.956297 15.958409 15.954059 15.958065 15.954132 15.952506 15.954120 15.956817 15.956252 15.953468 2.489435 2.507640 2.546623 2.645805 2.614228 2.857162 2.632138 1.318118 1.600799 1.623170 1.626762 1.745082 1.623551 1.769937 1.692371 1.638227 1.541102 1.684104 1.765587 1.711413 1.704114 1.726829 1.653586 1.710809 1.517779 1.550462 1.620676 1.499344 1.491479 1.392911 1.333881 1.755739 1.327682 1.529951 1.465948 1.418652 2.165939 1.504584 1.586512 1.652317 1.370745 1.557863 1.524392 1.478703 1.499123 1.624028 1.822234 1.650916 1.455954 1.451041 2.239026 1.585806 1.809067 1.954299 1.976794 1.816442 1.621458 1.557432 2.101168 1.866227 1.563254 1.736026 1.558241 2.266163 1.608027 2.255899 1.523363 1.465995 1.870241 2.394876 1.952969 1.764622 2.167307 1.697377 1.533331 1.771370 1.683194 1.915756 1.907838 1.526025 1.567329 1.741522 2.013075 1.581210 1.584099 1.735054 1.282482 1.634171 1.506284 1.524439 1.518336 1.634497 1.695368 1.691143 2.214452 1.832375 1.915509 1.744267 1.634732 1.799830 1.741662 1.850404 1.640004 1.815115 1.624925 1.669227 1.692053 1.459321 1.751162 2.068561 1.570049 1.672964 1.703701 1.587331 1.259554 1.660822 1.390020 1.555236 1.626331 1.670308 1.636114 1.608208 1.556449 1.859192 1.595083 1.791618 1.637754 1.991112 1.666827 1.726495 1.551562 1.548843 1.867188 1.814955 1.789852 1.942460 1.971902 1.782091 2.109425 1.904368 1.808822 1.774173 2.128214 1.654113 1.983884 2.094985 1.900016 1.803798 2.162922 1.987443 2.059426 2.418070 1.968215 2.032707 2.374979 2.401190 2.018959 1.848367 2.159978 2.176502 2.033757 2.103928 2.009604 2.260709 2.412427 1.857129 2.228117 1.952401 2.510404 2.347752 2.179058 2.009543 2.463602 2.005538 2.136401 2.679425 2.531942 2.270678 2.199278 2.540083 2.462098 2.576332 2.241966 2.415467 2.397211 2.799144 2.698711 2.432785 2.436826 2.395805 2.550389 2.324257 2.291696 2.652899 2.762627 2.444474 2.528945 2.249764 2.772004 2.600444 2.577774 2.524083 2.514175 2.468602 2.507017 2.870000 2.664470 2.467130 2.593545 2.811738 2.836883 2.634354 2.845089 2.754951 2.713360 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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-0.000033180 0.000040944 -0.000013121 -0.000020177 -0.000009126 -0.000043768 0.000011449 0.000014356 0.000013959 -0.000083836 0.000033436 0.000035374 0.000036126 0.000067722 -0.000038919 -0.000083107 -0.000021323 0.000021633 0.000040894 -0.000010531 -0.000014577 0.000006546 -0.000030068 -0.000004388 -0.000014724 -0.000031413 -0.000006949 0.000028750 0.000009422 0.000026034 -0.000005702 -0.000037479 -0.000011560 0.000028806 0.000055918 0.000054221 0.000003399 0.000021386 -0.000010736 364.22049999999973 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000274124 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.22049999999973 0 1 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3901.inp" -scrdir="/scratch/" chk=000274124-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274124 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 16 16 16 16 16 16 16 12 12 12 12 12 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000520 0.000116 0.122639 0.026081 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.597487e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2593.8723446931 312 736 312 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.22049999999973 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317622 0.000000 6.383179 6.859721 0.000000 7.806146 8.789361 2.726226 0.000000 8.406580 8.222266 2.739545 4.597277 0.000000 7.599885 9.193732 4.755031 2.729222 7.149539 0.000000 8.775212 7.977835 4.791078 7.191891 2.798528 9.523476 0.000000 3.815726 4.826435 5.411732 7.162788 7.269326 7.266115 7.418876 0.000000 2.853322 3.758321 4.420033 6.288326 6.370560 6.610194 6.718276 1.608394 0.000000 3.265376 3.355763 6.673008 8.746854 8.143379 9.026906 7.694681 2.275802 2.482500 0.000000 2.455323 2.458882 5.431695 7.528553 6.975681 7.992641 6.812759 2.482922 1.574108 1.612440 0.000000 3.269322 4.297153 6.726598 8.434499 8.578033 8.301211 8.529609 1.561796 2.398782 1.559203 2.449201 0.000000 4.881470 5.276388 5.772295 7.861905 7.105552 8.357466 6.739500 1.528281 2.558727 2.334789 2.891517 2.376555 0.000000 4.639509 4.546178 6.525055 8.778601 7.662379 9.336335 6.931191 2.334068 2.954239 1.530427 2.500665 2.372639 1.366869 0.000000 3.944035 4.621657 2.906018 4.963525 4.933145 5.751101 5.660772 2.669839 1.524063 3.828473 2.702876 3.847833 3.270440 3.908148 0.000000 1.410214 1.250398 6.142954 7.991941 7.792790 8.241435 7.779588 3.679463 2.613241 2.570319 1.518221 3.232684 4.341817 3.838126 3.653260 0.000000 4.431440 5.566012 2.475672 3.779287 5.061508 4.278550 6.444639 3.495482 2.535275 5.011754 3.909775 4.677342 4.398104 5.210945 1.475014 4.553094 0.000000 4.975533 5.069282 2.508626 5.083577 3.801947 6.474208 4.250476 3.588300 2.625163 4.408248 3.294937 4.791946 3.615489 4.132813 1.411331 4.351172 2.471596 0.000000 5.664740 6.595660 1.404486 2.455673 4.140800 3.684149 6.053062 4.803990 3.855814 6.297534 5.107912 6.067396 5.504917 6.352065 2.510044 5.715480 1.425485 2.845122 0.000000 6.117525 6.212925 1.428827 4.150502 2.441571 6.059253 3.663492 4.896080 3.939461 5.864761 4.688403 6.182473 4.937052 5.543357 2.493114 5.583829 2.845291 1.458279 2.434235 0.000000 4.264787 5.922740 3.728855 4.225647 6.411685 3.753456 7.866186 3.624305 2.951307 5.291679 4.388899 4.576656 4.870060 5.717948 2.570630 4.805366 1.427705 3.810795 2.413123 4.266628 0.000000 5.407439 4.967494 3.781357 6.454537 4.244808 7.927541 3.672616 3.862510 3.168861 4.098668 3.249826 4.870186 3.346836 3.520568 2.548196 4.456290 3.854231 1.458300 4.294439 2.447828 5.100532 0.000000 6.547948 7.703427 2.360530 1.393114 4.866232 2.395818 7.139898 5.892392 5.038107 7.516210 6.350672 7.112982 6.724477 7.641381 3.833449 6.814024 2.504977 4.253082 1.411264 3.678143 2.832591 5.696742 0.000000 7.269136 7.030329 2.367093 4.857617 1.394574 7.107698 2.424003 6.018156 5.137492 6.779762 5.661468 7.281822 5.788605 6.282642 3.785858 6.570823 4.226019 2.519178 3.654475 1.384620 5.642562 2.850832 4.719219 0.000000 5.354725 7.119668 4.183340 3.714378 6.912132 2.480923 8.736321 4.941638 4.354292 6.668517 5.765002 5.856648 6.187414 7.098074 3.850592 6.049273 2.473841 4.940522 2.781904 5.078046 1.404299 6.317528 2.444774 6.387925 0.000000 6.665538 5.939551 4.225677 6.939997 3.747193 8.760661 2.416695 5.173052 4.542791 5.284427 4.508443 6.169185 4.457012 4.543500 3.797160 5.622020 4.949528 2.484582 5.083526 2.798184 6.285927 1.375703 6.421732 2.481395 7.407016 0.000000 6.410882 7.935091 3.668693 2.424491 6.266028 1.393348 8.436171 5.947480 5.237955 7.675155 6.628444 7.019964 7.018011 7.966687 4.360126 6.956657 2.886376 5.135355 2.431150 4.860198 2.456671 6.584860 1.417305 6.019212 1.417792 7.482950 0.000000 7.587527 6.968456 3.751386 6.324143 2.440057 8.489295 1.278285 6.212880 5.465315 6.599560 5.657083 7.352572 5.652463 5.918529 4.382525 6.656765 5.200022 2.972328 4.917446 2.488047 6.617256 2.511528 6.097065 1.477145 7.538201 1.475257 7.333326 0.000000 4.425225 5.749688 5.382378 6.796368 7.428495 6.656333 7.876176 1.100150 2.270323 3.335107 3.474399 2.293046 2.243296 3.313862 2.960950 4.546132 3.351672 3.987516 4.604385 5.100854 3.214002 4.512106 5.511856 6.286639 4.374202 5.784387 5.412799 6.661214 0.000000 2.217982 3.763253 4.744706 6.209841 6.976727 6.132910 7.604431 2.159699 1.099997 3.014936 2.130919 2.568786 3.453536 3.823328 2.106109 2.542617 2.518619 3.418479 3.911025 4.556923 2.438866 4.166852 4.882257 5.845179 3.768865 5.524295 4.821696 6.338728 2.520073 0.000000 3.474587 3.154164 7.618336 9.711305 8.990517 9.956540 8.359967 3.336695 3.459277 1.099655 2.282155 2.294470 3.318581 2.246924 4.808594 2.709426 5.988438 5.327126 7.269799 6.773016 6.224114 4.887939 8.482977 7.619957 7.580034 5.967085 8.617975 7.331196 4.358242 3.845396 0.000000 3.302317 2.556486 5.257885 7.603402 6.399523 8.423492 5.940273 3.208664 2.261021 2.239330 1.098844 3.386201 3.179895 2.643301 2.868488 2.086429 4.233647 2.961723 5.223165 4.299940 5.000770 2.554815 6.554852 5.061495 6.362542 3.656896 7.046739 4.858104 4.208661 3.007529 2.747475 0.000000 2.572019 4.083831 6.913056 8.382067 8.976741 7.981560 9.158209 2.246363 2.609149 2.245063 2.703446 1.103395 3.387475 3.385519 4.084071 2.980311 4.675052 5.214086 6.099212 6.542338 4.319613 5.496093 7.019261 7.733051 5.504107 6.840206 6.761461 7.943673 2.733419 2.300679 2.733966 3.777778 0.000000 4.239328 5.205975 7.617586 9.281729 9.409915 9.046627 9.241113 2.228334 3.422576 2.219788 3.459058 1.102022 2.669986 2.658904 4.791811 4.230647 5.581749 5.670917 6.953717 7.052113 5.401175 5.641717 7.960136 8.107593 6.609522 6.875769 7.807084 8.104220 2.700064 3.606844 2.695997 4.303048 1.810982 0.000000 5.877836 6.239650 5.699262 7.786245 6.804947 8.449047 6.390344 2.333656 3.322384 3.404292 3.837753 3.397509 1.092838 2.209090 3.624318 5.328920 4.652355 3.710910 5.564392 4.838886 5.234567 3.395834 6.754943 5.552530 6.460276 4.296674 7.147566 5.379297 2.670544 4.248272 4.349010 3.955845 4.389565 3.548537 0.000000 5.474795 4.974087 7.125943 9.527170 7.910508 10.276012 6.785557 3.405248 3.916893 2.332819 3.249210 3.391125 2.212554 1.093309 4.709702 4.498826 6.088853 4.658174 7.128092 5.998430 6.717835 3.728498 8.464816 6.529318 8.101095 4.474283 8.897571 5.919692 4.346027 4.832517 2.668635 3.077701 4.384968 3.531426 2.701745 0.000000 3.632535 5.520484 4.649604 5.316204 7.247980 4.620909 8.427541 3.051795 2.611170 4.656999 3.975104 3.746479 4.476898 5.244537 2.832367 4.329839 2.192972 4.217154 3.419619 4.962798 1.091581 5.319697 3.923363 6.344136 2.143389 6.611495 3.427482 7.154661 2.645864 1.873137 5.537138 4.778901 3.364239 4.527440 4.998827 6.302442 0.000000 4.993067 4.475950 4.683661 7.271729 5.331496 8.478783 4.541592 3.313606 2.857997 3.167723 2.615570 4.101052 2.603891 2.501608 2.799823 3.953983 4.248197 2.196877 4.971152 3.441957 5.304636 1.088451 6.377205 3.937764 6.626879 2.127161 7.100710 3.483909 4.141538 3.923072 3.911087 1.932920 4.826975 4.803808 2.851944 2.666968 5.299981 0.000000 0.995597 2.377447 7.073322 8.368793 9.063623 8.072527 9.450547 4.802500 3.826798 4.074198 3.305741 4.145604 5.843847 5.505541 4.819979 1.969514 5.214830 5.796306 6.361231 6.861980 4.988641 6.214142 7.154957 7.975692 5.942852 7.412763 6.966608 8.297532 5.392587 3.158753 4.079546 4.025415 3.367764 5.042561 6.853233 6.272959 4.390137 5.822496 0.000000 5.620341 7.602122 5.279864 4.596998 8.006693 2.739465 9.808095 5.398628 4.979946 7.111337 6.346959 6.124348 6.753449 7.650012 4.735275 6.511364 3.460583 5.922255 3.878669 6.153013 2.167515 7.252311 3.436889 7.474658 1.096797 8.397944 2.176364 8.597961 4.744412 4.244040 7.967520 7.065472 5.637906 6.784108 7.081538 8.697478 2.455976 7.463079 6.129069 0.000000 7.210448 6.227992 5.319567 8.030315 4.612688 9.837880 2.636839 5.693085 5.216377 5.484200 4.932050 6.533752 4.752665 4.610742 4.699184 6.044626 5.945902 3.481172 6.162245 3.892846 7.236452 2.155149 7.509747 3.461801 8.410465 1.095372 8.547320 2.183765 6.395077 6.242714 6.029206 3.995510 7.288035 7.143182 4.573211 4.279247 7.468049 2.466532 7.932348 9.373531 0.000000 7.962920 8.698056 2.211519 0.991408 3.659625 3.710850 6.327104 7.222823 6.299245 8.691772 7.438372 8.539940 7.753549 8.618836 4.863988 7.975038 3.909820 4.708657 2.486841 3.571836 4.654348 5.983305 1.958515 4.066549 4.402754 6.301840 3.246708 5.543007 6.962716 6.373034 9.648667 7.371467 8.583458 9.405316 7.621388 9.278077 5.735370 6.889784 8.547616 5.372231 7.377747 0.000000 8.326931 8.376939 2.235710 3.666050 0.991020 6.286465 3.777974 7.301121 6.362703 8.354889 7.128551 8.639060 7.327990 7.983910 4.861118 7.870869 4.699309 3.949749 3.579180 2.493388 5.957287 4.694417 4.085216 1.965406 6.284881 4.445700 5.501331 3.283377 7.348532 6.837763 9.243268 6.678971 8.944843 9.495698 7.063871 8.352237 6.881221 5.767346 8.965887 7.367666 5.399147 2.704665 0.000000 7.658017 9.431351 5.586345 3.714209 8.069616 0.989882 10.364526 7.442785 6.886121 9.216200 8.272276 8.359553 8.640204 9.616372 6.216177 8.444175 4.750139 7.089497 4.403442 6.825876 3.943036 8.531073 3.239072 7.945288 2.548797 9.454773 1.975604 9.288331 6.770503 6.289934 10.115093 8.811808 7.948459 9.049973 8.789766 10.604549 4.633294 8.989356 8.087548 2.384604 10.515234 4.690771 7.229989 0.000000 C21H16O7 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 0 364.22049999999973 AuxInfo=1/0/N:13,14,21,22,25,26,12,8,10,17,18,27,28,9,11,15,23,24,19,20,16,6,7,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,27.1/rA:44OO1OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9s10;s8s10;s8;s10s13;s9;s1s2s11;s15;s15;s3s17;s3s18;s17;s18;s4s19;s5s20;s21;s22;s6s23s25;s7s24s26;s8;s9;s10;s11;s12;s12;s13;s14;s21;s22;s1;s25;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2028500 0.1554937 0.1031010 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= 20100 NPrTT= 104832 LenC2= 17109 LenP2D= 53716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 301 301 301 301 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1334.16543925594 -1334.10837554043 0.057063715513 -1333.78621226198 0.322163278447 -1332.45307699643 1.333135265557 -1332.45295067099 0.000126325438 -1330.75043175999 1.702518911003 -1332.82423446024 -2.073802700258 -1327.77252609826 5.051708361985 -1334.20857726996 -6.436051171700 -1334.15745912773 0.051118142229 -1334.59750552315 -0.440046395423 -1334.65245591475 -0.054950391600 -1334.67452675517 -0.022070840412 -1334.67868216746 -0.004155412293 -1334.67937738150 -0.000695214044 -1334.67943443899 -0.000057057483 -1334.67947868721 -0.000044248223 -1334.67948649328 -0.000007806067 -1334.67948808794 -0.000001594662 -1334.67948822765 -0.000000139717 -1334.67948828370 -0.000000056049 -1334.67948829063 -0.000000006928 -1334.67948829129 -0.000000000653 -1334.67948829132 -0.000000000033 -1334.67948829125 0.000000000067 -1334.67948829 25 1.328538478443e+03 -8.305524394791e+03 3.048434083363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 4.11D+03 5.29D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.70D+03 6.35D+00. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.27D+00 1.89D-01. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 8.87D-03 8.43D-03. 116 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.62D-06 8.19D-05. 26 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.36D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.72D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 673 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.869 22.088 417.604 -7.805 11.953 153.346 569.376 33.9101388 .417 -9.511 78.206 269.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10164.700S 2018-03-12T17:15:18.000+01:00 -18.85479 -18.82979 -18.82188 -18.81436 -18.79954 -18.78248 -18.73034 -10.05375 -10.00381 -10.00187 -9.99594 -9.98952 -9.97345 -9.97231 -9.96386 -9.95374 -9.95317 -9.94791 -9.94301 -9.94227 -9.93937 -9.93843 -9.93827 -9.92504 -9.92363 -9.92314 -9.91788 -9.91543 -1.03781 -1.03312 -1.00709 -0.98989 -0.97914 -0.95241 -0.91832 -0.83833 -0.81611 -0.79968 -0.75378 -0.72425 -0.72115 -0.69697 -0.68770 -0.68325 -0.65853 -0.62908 -0.62049 -0.60427 -0.58265 -0.56754 -0.56254 -0.54876 -0.52973 -0.52529 -0.51783 -0.49887 -0.49737 -0.49036 -0.48044 -0.45779 -0.45501 -0.45351 -0.44002 -0.43649 -0.43120 -0.42257 -0.41878 -0.41035 -0.39668 -0.39389 -0.38673 -0.38307 -0.37286 -0.36483 -0.36396 -0.35895 -0.34946 -0.34643 -0.34211 -0.33927 -0.33594 -0.33185 -0.33041 -0.32935 -0.32706 -0.32066 -0.31352 -0.31202 -0.30928 -0.30039 -0.29715 -0.29087 -0.25544 -0.24586 -0.23952 -0.22976 -0.20740 -0.18651 -0.18263 -0.12671 -0.07463 -0.06081 -0.05098 -0.04761 -0.03150 -0.02529 0.00168 0.01048 0.01881 0.04718 0.05529 0.06354 0.07838 0.08147 0.08984 0.09451 0.09560 0.09738 0.10204 0.10737 0.10980 0.11526 0.12342 0.12921 0.13011 0.13080 0.14295 0.14709 0.15165 0.15861 0.16542 0.17365 0.17690 0.18253 0.18710 0.19023 0.19490 0.19780 0.20217 0.21243 0.21595 0.22658 0.22869 0.23341 0.23796 0.24369 0.25427 0.25544 0.26723 0.26826 0.27243 0.27852 0.28550 0.28700 0.29284 0.29808 0.30013 0.30346 0.30877 0.31991 0.32931 0.33121 0.33376 0.34007 0.34259 0.34926 0.35425 0.35709 0.36601 0.36962 0.37179 0.37416 0.37708 0.38261 0.38615 0.39227 0.39620 0.40241 0.40404 0.40772 0.41148 0.42086 0.42583 0.43110 0.43733 0.44761 0.45643 0.45906 0.46937 0.47643 0.47981 0.48958 0.49955 0.50699 0.50858 0.51541 0.52214 0.53562 0.53628 0.54568 0.54792 0.55820 0.56794 0.57760 0.58307 0.59231 0.60042 0.60262 0.61675 0.62419 0.63009 0.63524 0.64871 0.65232 0.65697 0.66883 0.67765 0.68505 0.69238 0.70637 0.71312 0.73079 0.74871 0.75230 0.75959 0.76618 0.77020 0.79731 0.81040 0.81364 0.82211 0.82402 0.83623 0.84440 0.85156 0.86498 0.86641 0.87439 0.90574 0.91394 0.92806 0.93504 0.94716 0.96421 0.96611 0.98565 1.00337 1.00526 1.01461 1.02807 1.04875 1.05942 1.07771 1.08699 1.09548 1.10042 1.10149 1.12876 1.13719 1.15467 1.15667 1.16698 1.18598 1.18628 1.20740 1.22242 1.23955 1.25173 1.26209 1.27364 1.33390 1.36520 1.37748 1.41112 1.47220 1.51247 1.53088 1.60973 1.68705 1.70908 1.71561 1.72811 1.76023 1.80178 22.24950 22.39460 22.43370 22.46063 22.51156 22.53496 22.55410 22.57244 22.57555 22.58896 22.59653 22.64327 22.65258 22.66717 22.67924 22.68725 22.69358 22.71291 22.75218 22.77699 22.78848 41.44132 41.48732 41.50369 41.51830 41.52389 41.52968 41.58202 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 O O O O O O O C C C C C 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 -0.436850 -0.220578 -0.381163 -0.387638 -0.377648 -0.383440 -0.212183 -0.235136 -0.295860 -0.242618 -0.273525 -0.549606 -0.209189 -0.237689 0.365745 0.140914 0.275433 0.238121 0.093924 0.099975 -0.380985 -0.287798 -0.012705 -0.060099 -0.418448 -0.392292 0.166801 0.015900 0.266692 0.288027 0.270025 0.296725 0.250917 0.265786 0.252091 0.260127 0.233332 0.250620 0.387448 0.227419 0.252898 0.372687 0.358594 0.365248 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 25 26 27 28 O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.049402 -0.220578 -0.381163 -0.014951 -0.019054 -0.018192 -0.212183 0.031556 -0.007833 0.027407 0.023200 -0.032904 0.042902 0.022438 0.365745 0.140914 0.275433 0.238121 0.093924 0.099975 -0.147654 -0.037178 -0.012705 -0.060099 -0.191028 -0.139394 0.166801 0.015900 0.00000 1.39768853e+00 -4.03120383e+00 -9.79687848e-01 2.99869185e+02 2.20883180e+01 4.17603543e+02 -7.80531541e+00 1.19532142e+01 1.53346118e+02 -10.8142 -6.3956 -3.3365 -0.0001 0.0005 0.0007 23.9452 29.3847 40.0532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6047 29.3515 40.0095 47.2469 64.6157 81.5069 102.9672 116.9264 123.2552 140.0800 157.6791 172.3447 223.8889 251.5263 255.7099 256.3313 279.3656 293.7760 300.3608 305.1675 317.2578 321.9695 332.6739 336.6598 367.2535 395.7288 407.0376 442.2188 449.0595 471.7830 491.7556 510.7818 520.7142 530.3854 542.8423 555.9401 570.6198 590.1841 594.2562 602.4333 608.9734 637.7116 661.6046 667.6159 690.8097 706.4327 721.5669 736.5630 747.4775 761.5451 764.2660 774.5016 794.1662 803.1638 821.8292 845.9746 865.9305 878.6278 889.7081 900.9703 908.9481 924.2840 938.1065 953.4838 966.1863 975.1789 985.2719 996.8709 1010.9493 1032.8032 1047.0491 1080.6195 1092.2968 1101.9041 1117.0953 1138.2826 1145.8754 1162.0463 1168.5286 1176.3073 1192.6943 1200.8353 1207.9251 1231.1969 1233.7547 1257.5331 1264.9455 1270.3213 1277.9394 1287.5236 1293.8584 1315.6711 1322.3430 1334.2384 1356.7847 1371.8175 1389.8019 1409.8825 1434.4882 1443.7643 1475.9816 1487.9723 1510.7247 1551.3016 1567.8984 1573.3376 1588.9420 1621.7081 1642.9625 1652.6737 3029.1240 3065.2589 3086.9819 3094.5073 3098.3518 3105.7075 3128.7918 3153.5138 3160.2153 3179.8792 3192.9452 3210.3158 3513.7218 3557.0397 3564.9179 3577.6097 7.0385 7.1906 8.7828 6.9850 5.7289 4.4360 6.3834 6.8838 5.6480 6.2214 8.6801 5.7074 5.8479 5.4884 5.1486 4.3540 4.3121 5.4944 2.2119 6.9025 4.5255 4.7978 2.5657 7.1350 1.2144 5.2065 1.1647 4.9450 6.1304 2.9819 4.2860 3.3217 6.2384 5.8748 5.5062 3.3461 5.3667 3.3019 2.3360 3.2255 5.1271 4.0208 4.7540 3.5586 3.5348 6.7309 5.7020 2.1570 4.8832 2.8351 5.1153 2.5494 4.1617 5.5372 2.0335 3.1157 3.5710 4.1175 4.1732 1.3693 2.3510 2.2078 1.7190 2.7002 1.4167 2.7858 1.9559 2.6731 1.9189 3.0217 2.8422 2.0968 1.2357 1.2405 2.3575 1.4503 1.5978 1.9066 1.4385 1.5770 1.9570 1.9829 1.7525 1.6945 1.3688 1.6068 1.3815 3.1136 1.7870 2.3346 1.6094 2.0101 1.4838 1.7502 3.2298 1.6846 3.7479 1.8353 6.3993 3.5553 1.1620 4.2402 3.9091 7.1878 8.5937 5.6012 8.5472 6.3323 7.9841 8.4245 1.0591 1.0819 1.0887 1.0883 1.0892 1.1063 1.0900 1.0905 1.0881 1.0928 1.1093 1.0924 1.0640 1.0649 1.0647 1.0662 0.0023 0.0036 0.0083 0.0092 0.0141 0.0174 0.0399 0.0555 0.0506 0.0719 0.1272 0.0999 0.1727 0.2046 0.1984 0.1686 0.1983 0.2794 0.1176 0.3787 0.2684 0.2930 0.1673 0.4765 0.0965 0.4804 0.1137 0.5698 0.7284 0.3910 0.6107 0.5106 0.9966 0.9737 0.9560 0.6093 1.0296 0.6776 0.4860 0.6897 1.1203 0.9634 1.2260 0.9345 0.9939 1.9791 1.7491 0.6895 1.6075 0.9687 1.7604 0.9010 1.5465 2.1045 0.8092 1.3138 1.5776 1.8728 1.9463 0.6549 1.1444 1.1113 0.8913 1.4464 0.7792 1.5609 1.1187 1.5651 1.1555 1.8990 1.8359 1.4426 0.8686 0.8874 1.7333 1.1071 1.2360 1.5169 1.1573 1.2857 1.6402 1.6846 1.5065 1.5134 1.2276 1.4971 1.3024 2.9603 1.7195 2.2802 1.5874 2.0501 1.5287 1.8357 3.5030 1.8678 4.2652 2.1494 7.7584 4.3663 1.4915 5.5312 5.2565 10.1915 12.4471 8.1692 12.7143 9.8120 12.6980 13.5572 5.7258 5.9892 6.1127 6.1402 6.1605 6.2873 6.2867 6.3894 6.4026 6.5103 6.6630 6.6332 7.7399 7.9387 7.9721 8.0406 0.2884 0.9375 0.7202 0.3041 0.9692 0.1909 0.9555 2.2981 0.2083 2.1497 1.0876 1.3676 0.1223 0.8549 0.3689 3.6449 6.9876 16.5319 6.9661 6.3235 4.3893 10.8750 5.1666 2.4557 62.3109 3.9810 309.6657 11.7613 13.4171 7.9604 2.2652 0.3815 0.5635 3.8871 8.7241 36.8915 2.4315 12.2960 66.8996 37.6965 6.4499 35.6464 10.5152 36.2992 45.5035 1.4812 5.5624 30.1751 4.7568 15.2182 6.7588 15.3768 20.0558 7.8519 26.6116 18.7375 32.4972 19.6391 5.7073 1.5743 11.9327 37.6024 16.6243 1.4305 7.6479 31.3132 16.8239 54.4825 22.7877 91.3018 5.7845 140.8651 1.5232 22.7395 382.1505 16.4451 61.8789 329.0322 20.2103 119.2543 53.5648 16.6328 11.0535 49.2763 2.9265 2.8776 2.5644 101.8016 21.7754 12.2818 10.2966 84.8211 2.7246 29.8019 43.9484 38.6287 21.6442 8.0629 11.6472 52.3066 3.5505 268.7864 134.4938 11.7840 100.2925 0.3724 181.2321 241.3229 0.2188 267.7500 27.0202 1.1414 32.8906 10.3758 6.9779 17.0301 16.1033 3.9401 2.4896 7.7901 6.7735 5.5106 30.2114 6.9359 48.3197 116.1195 8 8 8 8 8 8 8 6 6 6 6 6 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 0.03 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