Gaussian 09 GINC-KIMIK2023 CBGUSER 000073495 EM64L-G09RevD.01 7-Jun-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 260.15749999999986 0 1 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11647.inp" -scrdir="/scratch/" chk=000073495.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073495 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 20 7 11 9 13 10 37 12 38 16 39 7 8 10 14 9 11 13 15 16 12 21 12 22 23 24 25 17 26 27 28 29 18 30 31 32 33 19 34 19 35 36 20 40 41 42 1.4286 1.4331 1.4352 1.4591 1.4101 0.9722 1.4196 0.9713 1.4057 0.9722 1.4966 1.6431 1.5872 1.5328 1.5193 1.5145 1.6144 1.5523 1.5587 1.5872 1.0983 1.5629 1.0985 1.0825 1.0813 1.0945 1.5065 1.0966 1.0947 1.0914 1.0972 1.5325 1.0964 1.0964 1.094 1.0945 1.3425 1.088 1.5025 1.0974 1.0962 1.5005 1.0948 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 16 7 7 7 8 8 10 1 1 6 6 9 6 6 6 13 13 15 2 2 2 7 7 12 3 3 3 6 6 12 1 1 7 7 23 4 4 4 9 9 10 2 2 2 8 8 17 6 6 6 27 27 28 8 8 8 18 18 30 5 5 5 8 8 32 13 13 19 15 15 15 19 19 35 17 17 18 19 19 19 40 40 41 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 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 20 20 20 20 20 20 13 37 38 39 8 10 14 10 14 14 6 9 9 11 11 13 15 16 15 16 16 7 12 21 12 21 21 6 12 22 12 22 22 23 24 23 24 24 9 10 25 10 25 25 8 17 26 17 26 26 27 28 29 28 29 29 18 30 31 30 31 31 8 32 33 32 33 33 19 34 34 19 35 36 35 36 36 18 20 20 40 41 42 41 42 42 114.8818 107.6415 108.5966 107.3744 103.9696 95.1874 115.467 118.8241 114.259 107.8544 119.227 119.5503 104.5415 127.1112 122.3126 112.1574 112.8045 110.3418 108.31 105.3969 107.4574 101.3688 145.9171 100.2555 95.1717 108.5023 102.4204 115.024 112.9524 105.793 105.6325 109.5068 107.7429 117.2132 117.5401 118.8405 119.4394 114.3983 112.3939 111.1372 108.1728 104.3967 109.3195 111.4241 117.0589 106.7917 103.2833 115.3247 108.6791 104.3121 111.0944 114.1598 111.1565 109.4749 106.1896 104.2731 114.8595 109.0751 110.3177 106.0667 108.3836 107.851 107.2831 107.5419 109.872 112.4849 112.0258 107.5383 124.8794 115.963 119.1322 113.278 107.7379 110.466 109.4265 109.2949 106.3935 122.0508 121.8218 116.1258 110.2237 112.2245 110.3126 107.7045 108.5373 107.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 37 37 37 38 38 38 39 39 39 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 10 10 10 1 1 1 6 6 6 11 11 11 6 6 9 9 6 6 6 15 15 15 16 16 16 6 6 6 13 13 13 16 16 16 6 6 6 13 13 13 15 15 15 2 2 2 7 7 7 21 21 21 3 3 3 6 6 6 22 22 22 2 2 8 8 26 26 8 8 8 30 30 30 31 31 31 13 13 34 34 15 15 35 35 36 36 17 17 17 18 18 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 13 13 13 10 10 10 12 12 12 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 7 12 21 8 17 26 6 12 22 9 10 25 8 32 33 1 9 11 1 9 11 1 9 11 13 15 16 13 15 16 13 15 16 3 12 22 3 12 22 3 12 22 27 28 29 27 28 29 27 28 29 2 12 21 2 12 21 2 12 21 23 24 23 24 2 17 26 2 17 26 2 17 26 18 30 31 18 30 31 18 30 31 5 32 33 5 32 33 5 32 33 4 10 25 4 10 25 4 10 25 4 9 25 4 9 25 4 9 25 19 34 19 34 19 34 19 35 36 19 35 36 19 35 36 18 20 18 20 17 20 17 20 17 20 40 41 42 40 41 42 48.3032 -69.164 159.7311 7.7804 138.7654 -111.5677 -175.8318 -54.4563 63.1706 -60.8542 55.7366 178.358 179.6286 -59.1457 57.6174 -72.0625 64.7373 -142.5479 166.5084 -56.6918 96.023 53.9124 -169.2878 -16.573 -7.018 -129.6466 110.1575 97.0598 -25.5688 -145.7647 -133.7534 103.618 -16.578 156.9071 31.6309 -84.1447 47.8423 -77.434 166.7904 -84.2212 150.5025 34.727 -176.8444 -52.4639 65.1389 -56.3189 68.0615 -174.3356 78.1673 -157.4523 -39.8494 44.1998 -165.7509 -60.7982 -92.4284 57.6209 162.5736 113.2016 -96.7491 8.2037 -149.7365 -1.2763 -1.4074 147.0528 -30.5108 -157.4255 85.9156 94.6286 -32.2862 -148.945 -150.6071 82.4782 -34.1807 177.4816 58.6031 -59.6851 52.7254 -66.1531 175.5587 -60.6798 -179.5583 62.1535 -57.1049 -175.1658 63.5518 64.181 -53.8798 -175.1623 179.5338 61.4729 -59.8095 -152.9802 86.4605 -32.8541 87.8784 -32.6809 -151.9955 -22.3773 -142.9365 97.7488 113.0706 -125.5342 -7.6532 -120.3802 1.015 118.896 -3.4057 117.9895 -124.1295 -125.637 56.2178 6.3133 -171.8319 125.4173 -52.7279 -46.5597 -167.7415 76.4311 73.9884 -47.1934 -163.0208 -170.4252 68.3931 -47.4343 2.1154 -177.3995 -179.7937 0.6914 17.4814 -162.9777 137.7071 -42.7519 -106.1539 73.387 120.9129 0.8719 -119.243 -58.6291 -178.6702 61.215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12611 LenP2D= 41484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.09D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 174 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00318 0.00414 0.00466 0.00727 0.00763 0.00942 0.01154 0.01265 0.01310 0.01388 0.01675 0.01809 0.01857 0.02544 0.02934 0.03154 0.03701 0.03822 0.03946 0.04197 0.04398 0.04547 0.04783 0.04915 0.05067 0.05119 0.05319 0.05440 0.05606 0.05695 0.05785 0.05797 0.05966 0.06243 0.06520 0.06594 0.07065 0.07101 0.07185 0.07284 0.07949 0.08428 0.08660 0.09306 0.09485 0.10036 0.10582 0.10980 0.11694 0.12638 0.13076 0.13834 0.14597 0.15235 0.15725 0.15860 0.15895 0.15962 0.15990 0.16007 0.16018 0.16056 0.16076 0.16198 0.16368 0.16595 0.17400 0.17946 0.18463 0.19200 0.19632 0.21525 0.22253 0.23418 0.23648 0.24833 0.25144 0.25748 0.26295 0.27421 0.28011 0.28377 0.28865 0.29796 0.29957 0.31109 0.31706 0.32018 0.32551 0.33450 0.33886 0.33960 0.33988 0.34079 0.34097 0.34167 0.34219 0.34251 0.34269 0.34291 0.34380 0.34383 0.34554 0.34754 0.34949 0.35093 0.35468 0.35667 0.35862 0.36147 0.38961 0.40353 0.43675 0.44966 0.51174 0.52958 0.54085 0.56383 0.62812 RFO step: Lambda=-5.48447998D-07. 1 2 3 0.00173783 0.00000753 0.00000000 0.00000565 0.00000173 0.00000173 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 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 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 2.85624 2.85991 2.79244 2.83878 2.74930 1.87256 2.77738 1.87456 2.77229 1.89044 2.93293 3.05040 2.98559 2.91890 2.89136 2.82862 2.97474 2.94001 2.96208 2.94950 2.08470 2.93685 2.11530 2.07324 2.07066 2.07889 2.85252 2.09876 2.08589 2.08364 2.09138 2.91799 2.08337 2.08771 2.09092 2.09127 2.57124 2.07445 2.87116 2.09584 2.09835 2.86220 2.09447 2.08536 2.09381 1.99739 1.88609 1.91248 1.95504 1.84837 1.66357 2.03521 2.06600 1.96334 1.87454 2.10502 2.05652 1.81743 2.18553 2.15922 1.93617 1.95651 1.92782 1.90626 1.84831 1.88493 1.92919 1.84915 1.88606 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-1.30521 3.03512 -1.03716 1.02223 -1.05842 1.01340 -3.13481 -0.16107 1.96621 -2.30452 -1.11320 1.24547 -2.39441 3.04936 -0.87515 1.76815 1.08581 -2.83871 -0.19540 -0.32754 -2.46428 1.71643 1.50955 -0.62718 -2.72965 -2.56962 1.57684 -0.52564 2.96472 0.68234 -1.26073 1.02241 -1.25998 3.08014 -1.22358 2.77722 0.83414 3.04773 -1.12634 1.00265 -1.09513 1.01398 -3.14021 1.20822 -2.96585 -0.83686 1.18123 -3.13077 -0.96215 -1.20314 0.76805 2.93667 2.42697 -1.88503 0.28359 -2.61983 0.10028 -0.06912 2.65099 -0.66722 -2.78696 1.39490 1.49815 -0.62160 -2.72292 -2.75874 1.40470 -0.69662 -3.13843 1.04642 -0.97061 0.99109 -1.10725 -3.12429 -1.01175 -3.11008 1.15607 -0.88306 -3.00167 1.23845 1.21465 -0.90395 -2.94702 -3.02771 1.13687 -0.90620 -2.39952 1.72889 -0.36201 1.85496 -0.29982 -2.39071 -0.33243 -2.48720 1.70509 1.56381 -2.52069 -0.48433 -2.45207 -0.25338 1.78298 -0.52518 1.67351 -2.57332 -2.07394 1.08449 0.13079 -2.99397 2.23771 -0.88705 -0.84394 -2.95601 1.30885 1.25895 -0.85311 -2.87144 -3.00737 1.16375 -0.85458 0.03590 -3.09308 -3.12333 0.03087 0.31780 -2.83575 2.42648 -0.72707 -1.85480 1.27483 2.13908 0.02842 -2.08123 -0.99040 -3.10106 1.07247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000026 0.008892 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.877115e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 20 7 11 9 13 10 37 12 38 16 39 7 8 10 14 9 11 13 15 16 12 21 12 22 23 24 25 17 26 27 28 29 18 30 31 32 33 19 34 19 35 36 20 40 41 42 1.5115 1.5134 1.4777 1.5022 1.4549 0.9909 1.4697 0.992 1.467 1.0004 1.552 1.6142 1.5799 1.5446 1.53 1.4968 1.5742 1.5558 1.5675 1.5608 1.1032 1.5541 1.1194 1.0971 1.0957 1.1001 1.5095 1.1106 1.1038 1.1026 1.1067 1.5441 1.1025 1.1048 1.1065 1.1067 1.3606 1.0978 1.5194 1.1091 1.1104 1.5146 1.1083 1.1035 1.108 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 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 9 10 12 16 7 7 7 8 8 10 1 1 6 6 9 6 6 6 13 13 15 2 2 2 7 7 12 3 3 3 6 6 12 1 1 7 7 23 4 4 4 9 9 10 2 2 2 8 8 17 6 6 6 27 27 28 8 8 8 18 18 30 5 5 5 8 8 32 13 13 19 15 15 15 19 19 35 17 17 18 19 19 19 40 40 41 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 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 20 20 20 20 20 20 13 37 38 39 8 10 14 10 14 14 6 9 9 11 11 13 15 16 15 16 16 7 12 21 12 21 21 6 12 22 12 22 22 23 24 23 24 24 9 10 25 10 25 25 8 17 26 17 26 26 27 28 29 28 29 29 18 30 31 30 31 31 8 32 33 32 33 33 19 34 34 19 35 36 35 36 36 18 20 20 40 41 42 41 42 42 114.4419 108.0649 109.5768 112.0158 105.9038 95.3157 116.6087 118.3729 112.4911 107.4033 120.6089 117.8301 104.131 125.2217 123.714 110.9341 112.1 110.4558 109.2205 105.9002 107.9987 110.5342 105.9483 108.0631 103.2246 115.1647 113.5108 114.4338 116.0123 108.3265 107.9032 103.8753 105.2068 113.4965 114.1146 120.0822 119.4537 116.1844 116.1461 112.2855 104.2156 103.3864 108.2826 112.7305 114.2831 105.2183 106.1324 114.4946 108.4169 107.8137 109.337 112.406 110.5627 108.7231 106.6933 108.9395 113.1398 108.6819 110.0735 108.2071 110.5329 105.913 117.3808 107.2561 106.6408 108.2126 109.1958 107.7901 125.2937 114.7577 119.9421 112.3706 108.8238 111.5123 109.1564 109.4708 105.2353 121.0191 122.1376 116.8398 111.034 111.9779 110.8518 108.0993 106.5181 108.1443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 9 9 9 37 37 37 38 38 38 39 39 39 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 10 10 10 1 1 1 6 6 6 11 11 11 6 6 9 9 6 6 6 15 15 15 16 16 16 6 6 6 13 13 13 16 16 16 6 6 6 13 13 13 15 15 15 2 2 2 7 7 7 21 21 21 3 3 3 6 6 6 22 22 22 2 2 8 8 26 26 8 8 8 30 30 30 31 31 31 13 13 34 34 15 15 35 35 36 36 17 17 17 18 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 9 9 9 13 13 13 10 10 10 12 12 12 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 7 12 21 8 17 26 6 12 22 9 10 25 8 32 33 1 9 11 1 9 11 1 9 11 13 15 16 13 15 16 13 15 16 3 12 22 3 12 22 3 12 22 27 28 29 27 28 29 27 28 29 2 12 21 2 12 21 2 12 21 23 24 23 24 2 17 26 2 17 26 2 17 26 18 30 31 18 30 31 18 30 31 5 32 33 5 32 33 5 32 33 4 10 25 4 10 25 4 10 25 4 9 25 4 9 25 4 9 25 19 34 19 34 19 34 19 35 36 19 35 36 19 35 36 18 20 18 20 17 20 17 20 17 20 40 41 42 40 41 9.4298 -101.7385 136.2832 44.7626 171.212 -74.6634 173.4865 -59.8281 58.1482 -60.3768 58.3029 -179.3801 -9.9215 112.0465 -132.6915 -63.6762 71.4206 -137.1327 174.8058 -50.0974 101.3493 62.3121 -162.5911 -11.1443 -18.8293 -141.2245 98.2843 86.4407 -35.9545 -156.4456 -147.2939 90.3109 -30.1802 169.7757 39.0082 -72.3216 58.4892 -72.2783 176.3919 -70.1863 159.0462 47.7163 174.65 -64.5097 57.4706 -62.7259 58.1143 -179.9054 69.2468 -169.9129 -47.9326 67.7282 -179.3529 -55.0778 -68.8776 44.0413 168.3164 139.1189 -107.9622 16.313 -150.0626 5.826 -3.9268 151.9617 -38.2408 -159.7081 79.8916 85.8123 -35.6549 -156.0552 -158.1114 80.4214 -39.9789 -179.8266 59.9621 -55.6138 56.8093 -63.402 -178.978 -57.9202 -178.1315 66.2926 -50.3303 -171.8034 71.1232 69.8529 -51.6202 -168.6936 -173.2452 65.2816 -51.7918 -137.6002 98.9592 -20.8379 106.1746 -17.2661 -137.0631 -19.1764 -142.6171 97.5859 89.7502 -144.3006 -27.6006 -140.3582 -14.409 102.291 -29.9339 96.0154 -147.2847 -118.7776 62.1582 7.5417 -171.5225 128.276 -50.7881 -48.3675 -169.3788 74.9767 72.1143 -48.897 -164.5416 -172.3291 66.6596 -48.9849 2.0272 -177.2782 -178.9535 1.741 18.2196 -162.4395 139.0398 -41.6193 -106.2595 73.0814 122.6199 1.6812 -119.1875 -56.7131 -177.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 260.15749999999986 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702021 0.000000 4.907125 4.426665 0.000000 4.206280 3.905229 3.416941 0.000000 2.866448 3.941239 5.136772 6.190294 0.000000 2.523647 2.999146 2.530034 3.521222 2.901485 0.000000 1.428600 2.286421 3.568717 2.999192 3.299045 1.496646 0.000000 3.095934 2.622711 3.176726 4.646761 2.389004 1.643108 2.475291 0.000000 2.547549 1.435212 3.557623 2.500223 4.310182 2.385375 1.519286 2.806827 0.000000 3.653834 3.577963 1.410093 2.461278 4.479356 1.587219 2.277887 2.780969 2.489018 0.000000 1.433125 3.443638 4.689684 3.359400 3.974046 2.696119 1.514530 3.865074 2.657439 3.298606 0.000000 3.667905 2.890027 2.479870 1.419585 5.178349 2.509728 2.293923 3.352276 1.587177 1.562875 3.274607 0.000000 2.867391 1.459110 4.328071 4.834757 2.861502 2.703177 2.619868 1.614440 2.439475 3.712698 3.924350 3.608319 0.000000 3.094881 4.406435 3.229208 4.510790 2.845741 1.532841 2.561730 2.668149 3.809832 2.522053 3.097118 3.789276 3.922168 0.000000 4.564216 3.437935 2.768531 5.043580 3.732666 2.662082 3.687934 1.552319 3.570968 3.074327 5.158765 3.648147 2.567245 3.633926 0.000000 3.598403 3.820501 4.323530 6.028317 1.405703 2.628652 3.491633 1.558671 4.190141 4.016632 4.571147 4.820292 2.524300 2.845440 2.508160 0.000000 4.318538 2.380916 5.154153 5.920112 3.875077 4.035256 4.085227 2.637581 3.583408 4.849084 5.401365 4.629953 1.506541 5.236873 2.859464 3.274159 0.000000 5.552730 4.061724 4.203437 6.357411 4.318553 4.057660 4.904157 2.599738 4.624932 4.578100 6.378909 4.938400 3.001943 4.971255 1.532548 3.036015 2.490117 0.000000 5.375086 3.496308 5.135876 6.557553 4.442852 4.535360 4.955966 2.989615 4.466089 5.195363 6.378534 5.176561 2.526879 5.638199 2.535005 3.472400 1.342494 1.502513 0.000000 6.760878 4.730287 6.446788 7.856617 5.745728 6.033599 6.407175 4.483752 5.796176 6.620522 7.807879 6.500630 3.907944 7.118284 3.884617 4.805260 2.485537 2.548405 1.500452 0.000000 2.825492 1.956359 4.444573 2.420567 5.095942 3.331131 2.138576 3.859687 1.098287 3.305475 2.693064 2.115472 3.262293 4.624181 4.652363 5.163087 4.309972 5.632706 5.312237 6.543752 0.000000 3.964241 4.429515 2.009536 2.426518 5.002448 2.211425 2.710033 3.686238 3.197225 1.098506 3.244263 2.166953 4.644486 2.567757 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0.09387 0.21462 1.17436 0.81394 0.74593 0.54515 0.88888 0.80058 0.93175 0.15664 0.24504 0.16690 1.17421 0.81409 0.72139 0.66159 0.88754 0.92287 0.88890 0.12658 0.24416 0.12388 1.17441 0.81403 0.75533 0.34414 0.89742 0.77416 0.90250 -0.11141 0.15332 -0.17232 1.17417 0.81427 0.72591 0.72656 0.89318 0.92334 0.93168 0.16580 0.22886 0.24692 0.51805 0.26151 0.52362 0.25401 0.52160 0.27148 0.52254 0.26163 0.51980 0.21676 0.51580 0.21760 0.51514 0.26237 0.50954 0.21231 0.51711 0.27968 0.51886 0.25437 0.51728 0.25006 0.52504 0.23590 0.52485 0.27317 0.51927 0.24928 0.51593 0.26819 0.51858 0.26156 0.49602 0.15490 0.49658 0.16025 0.50041 0.15681 0.51366 0.26802 0.51462 0.25242 0.51297 0.26354 -0.1001 -0.8125 -3.6415 3.7324 -104.7846 -116.4030 -124.3562 -0.6281 -0.3260 2.8254 10.3967 -1.2217 -9.1750 -0.6281 -0.3260 2.8254 -32.0271 -19.1614 13.1370 25.1332 -19.8397 4.2666 -0.8837 -6.0566 -33.9731 12.0982 -3327.9636 -1231.5861 -1220.3026 66.1857 -14.2820 -43.3986 -8.0386 -10.9614 -9.9835 -863.4992 -745.8242 -415.7127 -34.5562 27.2500 -30.6312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143873 0.000000 5.092412 4.141905 0.000000 4.769211 3.655603 3.332169 0.000000 2.781673 4.329957 5.368539 6.579054 0.000000 2.661240 2.927590 2.552316 3.742145 3.056841 0.000000 1.511455 2.471988 3.685025 3.405851 3.346099 1.552038 0.000000 3.154467 2.584498 3.240450 4.737766 2.593114 1.614203 2.527349 0.000000 2.604763 1.477695 3.709454 2.572536 4.470574 2.430916 1.530041 2.958155 0.000000 3.786015 3.222864 1.454869 2.511524 4.634617 1.579908 2.315009 2.743282 2.444295 0.000000 1.513401 3.789498 4.758231 4.049890 3.838994 2.707228 1.496844 3.854107 2.669071 3.359963 0.000000 3.857334 2.426349 2.552477 1.469724 5.314998 2.533967 2.422768 3.302228 1.560811 1.554116 3.523191 0.000000 2.964541 1.502217 4.263687 4.773995 3.126915 2.626677 2.646784 1.574166 2.505439 3.522805 3.983728 3.368835 0.000000 3.318262 4.444059 3.097173 4.806252 3.030073 1.544616 2.634794 2.626610 3.856158 2.518281 3.121399 3.844368 3.922842 0.000000 4.672776 3.324397 2.855199 5.075880 3.889567 2.629788 3.814485 1.555786 3.880768 3.077418 5.207584 3.681845 2.551657 3.453006 0.000000 3.447927 3.853563 4.463566 6.171752 1.467035 2.613642 3.422079 1.567463 4.240586 4.039376 4.382954 4.782441 2.507372 2.854524 2.526750 0.000000 4.381154 2.392837 5.127900 5.818470 4.065251 3.969272 4.145233 2.593629 3.755486 4.697358 5.481037 4.432015 1.509487 5.192655 2.849841 3.222450 0.000000 5.611894 4.007730 4.312027 6.369476 4.414809 4.021504 5.019308 2.587071 4.959816 4.581417 6.419211 4.958171 3.016880 4.795060 1.544131 2.999390 2.508074 0.000000 5.442966 3.481419 5.186950 6.504278 4.585602 4.498202 5.065065 2.970443 4.756595 5.130143 6.462826 5.095267 2.550141 5.543996 2.545307 3.427200 1.360643 1.519352 0.000000 6.823385 4.732891 6.525079 7.786875 5.864116 6.011968 6.530646 4.478425 6.108661 6.577434 7.913148 6.437024 3.943590 7.030423 3.915875 4.763194 2.517529 2.584662 1.514612 0.000000 2.927668 2.100352 4.655866 2.693992 5.228238 3.443918 2.234609 4.002905 1.103173 3.363415 2.858244 2.242072 3.317185 4.763850 4.954519 5.186976 4.450316 5.949060 5.572923 6.826391 0.000000 3.943696 4.047611 2.096127 2.500923 5.062633 2.144131 2.552979 3.622067 2.948921 1.119366 3.095820 2.140299 4.412769 2.556502 4.106886 4.718429 5.700674 5.633324 6.202677 7.668353 3.645326 0.000000 2.194994 4.143986 5.443805 4.016314 4.815324 3.640007 2.256211 4.753224 2.914980 4.002803 1.097114 3.814534 4.634737 4.165780 6.067166 5.384512 6.079883 7.257362 7.165329 8.568426 2.677553 3.646201 0.000000 2.201383 4.694791 4.924568 4.680593 3.850633 2.949637 2.248155 4.225776 3.605048 3.665355 1.095747 4.205307 4.678915 2.782696 5.535815 4.510264 6.179841 6.803203 7.037742 8.518122 3.907457 3.196644 1.861519 0.000000 4.615203 2.383441 2.690292 2.040688 5.787354 3.164616 3.267565 3.469793 2.173392 2.224124 4.516352 1.100099 3.379739 4.545269 3.461444 5.033116 4.095355 4.541582 4.609537 5.818622 2.810183 3.034176 4.812526 5.229412 0.000000 2.364229 2.101731 5.089520 5.341391 2.628144 3.014075 2.652965 2.194570 2.838308 4.163517 3.680941 4.035274 1.110616 4.106559 3.469591 2.547927 2.130201 3.851485 3.278937 4.540674 3.435914 4.877789 4.301302 4.375063 4.244404 0.000000 4.337479 4.997577 2.835598 5.272253 3.571846 2.175621 3.560305 2.876507 4.576297 2.814582 4.200562 4.292513 4.379877 1.103806 3.207056 3.039655 5.445868 4.513137 5.527868 6.952091 5.567334 2.979952 5.224191 3.858048 4.815626 4.739056 0.000000 3.125086 4.823084 4.145868 5.688019 2.272821 2.213583 2.970362 2.885496 4.363002 3.504160 3.214599 4.673488 4.065975 1.102617 3.932009 2.533637 5.306039 5.053111 5.701239 7.146334 5.202641 3.552487 4.303517 2.751266 5.373352 3.985895 1.793182 0.000000 3.636280 5.007210 3.321504 4.614269 3.912957 2.193508 2.891678 3.591045 4.118568 2.653571 2.959309 3.967543 4.747631 1.106712 4.382818 3.931126 6.102749 5.804650 6.533435 8.034484 4.880787 2.204370 3.880999 2.389965 4.823730 4.891946 1.773416 1.797973 0.000000 4.960964 3.048238 2.386356 4.353006 4.735923 2.845204 3.867765 2.175941 3.557751 2.732614 5.318835 3.043813 2.793047 3.908439 1.102470 3.486111 3.067912 2.159536 2.872702 4.147767 4.581308 3.833258 6.046387 5.761386 2.587137 3.851943 3.719200 4.585460 4.659914 0.000000 5.181881 4.270843 2.602590 5.430518 4.153386 2.832625 4.271945 2.195642 4.568615 3.176216 5.529203 4.154353 3.519748 3.181644 1.104768 2.812158 3.921039 2.191240 3.496441 4.754943 5.669173 4.056499 6.460909 5.657033 4.049588 4.328790 2.602085 3.730103 4.072432 1.761771 0.000000 4.149278 4.118621 5.211320 6.888487 2.083146 3.560396 4.245952 2.182962 4.829931 4.885957 5.271039 5.445712 2.630153 3.949797 2.779339 1.106467 2.807539 2.638343 2.822699 3.962938 5.730038 5.674308 6.206494 5.499342 5.520743 2.653042 4.043414 3.615863 5.032109 3.765447 3.230938 0.000000 4.228350 4.728447 4.378126 6.585990 2.075263 2.929888 4.052316 2.195976 4.972447 4.225663 4.920074 5.251567 3.474078 2.669376 2.680801 1.106653 4.115613 3.215855 4.042527 5.311407 5.977069 4.819700 5.984757 4.834651 5.514823 3.633400 2.499056 2.354149 3.751791 3.714266 2.512685 1.788065 0.000000 4.739499 2.707667 6.059365 6.289614 4.715618 4.817510 4.698358 3.569970 4.144208 5.512507 5.922919 5.008659 2.207144 6.092925 3.934787 4.110299 1.097751 3.510165 2.132472 2.734613 4.603151 6.471378 6.376057 6.723257 4.648975 2.471917 6.445894 6.147905 6.952161 4.046567 5.014548 3.620536 5.078957 0.000000 6.597481 4.710023 4.515906 6.721812 5.488711 4.795186 5.861479 3.523895 5.651837 5.066422 7.297455 5.404895 3.949498 5.548354 2.172448 4.047997 3.313885 1.109073 2.155083 2.719793 6.628799 6.133444 8.106101 7.681195 4.821057 4.868853 5.122819 5.926940 6.497575 2.408283 2.559975 3.713538 4.113737 4.213677 0.000000 5.910500 4.813645 4.958396 7.234272 4.186983 4.440234 5.509035 2.985821 5.703455 5.230813 6.796363 5.803232 3.596665 4.915630 2.207900 2.802665 3.138591 1.110400 2.160120 2.953120 6.708239 6.201380 7.715968 7.053476 5.512469 4.206837 4.552086 4.980018 5.987098 3.085464 2.490942 2.255309 2.807707 4.088621 1.763597 0.000000 5.782835 4.694149 0.990919 3.087170 6.310735 3.388899 4.308512 4.170307 4.142293 1.998165 5.273273 2.736315 5.048746 3.908780 3.735303 5.444229 5.876413 5.118627 5.944239 7.215847 4.951387 2.330134 5.819811 5.454075 2.803290 5.892844 3.668729 4.993415 3.919604 3.087804 3.497740 6.180942 5.364422 6.747233 5.189054 5.829862 0.000000 4.525379 4.108453 3.701163 0.991976 6.522453 3.773984 3.260024 5.009093 2.782379 2.692245 3.539130 2.030056 5.131177 4.626458 5.553912 6.309884 6.336183 6.926713 7.097252 8.449243 2.779559 2.284847 3.396373 4.073298 2.880681 5.536639 5.212107 5.457482 4.239902 4.973709 5.828221 7.125322 6.695590 6.809970 7.373364 7.703217 3.503459 0.000000 1.803874 3.796323 5.267964 5.970286 1.000377 2.764054 2.607594 2.612059 3.770280 4.299729 2.976840 4.790345 2.843517 2.993902 4.108787 2.062336 4.014750 4.795229 4.793590 6.128468 4.408905 4.650971 3.888751 3.141407 5.362183 2.178086 3.782787 2.368449 3.715259 4.773927 4.499457 2.724408 2.824708 4.551826 5.868357 4.776822 6.146316 5.852051 0.000000 7.324348 5.584942 7.093093 8.650677 5.956552 6.506888 7.138086 4.913214 6.907543 7.212087 8.470768 7.255036 4.586509 7.337981 4.335798 4.870076 3.260726 2.849622 2.174291 1.108348 7.678069 8.280108 9.204546 8.978987 6.707155 5.064948 7.177244 7.342097 8.395609 4.774694 5.012725 3.935266 5.286714 3.534933 2.974063 2.795347 7.843961 9.265692 6.379076 0.000000 6.947275 4.815274 7.232703 8.083927 6.226140 6.518550 6.797978 5.023060 6.269216 7.114924 8.120898 6.781389 4.162982 7.634627 4.713365 5.312290 2.654725 3.533864 2.182400 1.103527 6.839376 8.185122 8.676379 8.815819 6.170845 4.598990 7.688285 7.698481 8.611938 4.877370 5.646683 4.485341 6.009540 2.404436 3.769486 3.913409 7.901147 8.739619 6.381263 1.790572 0.000000 7.544892 5.162155 6.552039 7.866312 6.715601 6.461604 7.065243 5.022534 6.501106 6.789258 8.509070 6.598949 4.592071 7.513084 4.174912 5.505468 3.239567 2.881576 2.171731 1.107997 7.222141 7.905360 9.140475 9.125520 5.836793 5.343840 7.338779 7.763039 8.475686 4.189743 4.939522 4.811893 5.950561 3.486671 2.581050 3.408987 7.134587 8.616859 6.962132 1.776064 1.790797 0.000000 0.5000891 0.3069075 0.2736208 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12598 LenP2D= 41388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.12D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.126008121164 -959.205040940363 -0.079032819199 -959.476610043896 -0.271569103533 -959.497440165249 -0.020830121353 -959.505419714123 -0.007979548874 -959.506594014398 -0.001174300275 -959.506607146984 -0.000013132586 -959.506619074966 -0.000011927982 -959.506493994349 0.000125080617 -959.506494615806 -0.000000621457 -959.506494551788 0.000000064018 -959.506494763987 -0.000000212199 -959.506494774238 -0.000000010251 -959.506494774693 -0.000000000456 -959.506494774797 -0.000000000104 -959.506494774832 -0.000000000035 -959.506494775 16 9.562957488325e+02 -5.916918081582e+03 2.164844314160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93944587e-02 -3.19656261e-01 -1.43268913e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023490224 -0.039063831 0.025154558 0.022261712 0.045847984 -0.000289667 0.022165059 0.004704931 -0.024450170 -0.004175429 0.018734762 0.013046372 -0.018880744 -0.027996919 0.019831938 0.001369157 0.004838013 -0.016405640 -0.022588921 -0.002730872 0.001216240 0.009826643 0.004857973 0.001796874 -0.066838032 -0.038228005 0.030901264 0.009415757 -0.007555261 0.016707223 -0.018108499 0.018949056 -0.016233074 0.056648287 0.008389985 -0.013830778 0.013142085 -0.013255462 -0.013280197 -0.004812286 -0.002340302 -0.003835141 -0.000340759 0.001673434 0.003481828 0.002554012 0.023547819 -0.001947689 -0.008265701 -0.000282971 -0.004218317 -0.004234566 -0.004072388 0.001950312 0.008983983 0.004811593 -0.004090331 -0.000326250 -0.001284723 0.003457970 -0.001966992 0.005832571 0.007056681 -0.010748795 -0.010788280 0.004363716 -0.004702681 0.003234401 0.011502820 -0.005327975 -0.009581111 -0.007719282 -0.002936752 0.009812546 -0.003969002 -0.007252011 -0.009842398 -0.003978741 0.003043011 0.000236266 -0.005415907 0.008539024 -0.004642900 0.004603641 -0.006036819 0.006721552 -0.001210620 -0.004680599 0.002978922 -0.001220883 -0.004953071 0.002283021 -0.003897809 0.012418212 0.010547379 0.001415525 -0.001608363 0.007679061 -0.012259167 -0.001246088 -0.001224693 0.007180983 0.004259237 0.005297198 -0.003252474 0.005932754 -0.005381804 -0.005764573 -0.005627745 0.015607338 -0.004861837 -0.012118882 -0.014331883 0.001201533 0.001565401 -0.018332797 -0.000435969 0.007533901 -0.001699481 -0.005278519 0.000803755 -0.001264497 0.005795730 0.003825749 0.007314769 -0.002819421 0.066838032 0.014289515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.592418334618 -959.592441961039 -0.000023626421 -959.592440060578 0.000001900461 -959.592442704188 -0.000002643610 -959.592442736366 -0.000000032178 -959.592442751367 -0.000000015000 -959.592442752379 -0.000000001012 -959.592442752439 -0.000000000060 -959.592442752432 0.000000000007 -959.592442752 9 9.550510741981e+02 -5.877340351175e+03 2.145281260333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 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 -18.807186 -18.779696 -18.776292 -18.763523 -18.730243 -9.986627 -9.977472 -9.971393 -9.965597 -9.960845 -9.948589 -9.944046 -9.930984 -9.926445 -9.909464 -9.896080 -9.889809 -9.888780 -9.888113 -9.887531 -0.996546 -0.956302 -0.940989 -0.930396 -0.900411 -0.781868 -0.763878 -0.713577 -0.681410 -0.663048 -0.647455 -0.634216 -0.618397 -0.609832 -0.580809 -0.563771 -0.545533 -0.529443 -0.496419 -0.486294 -0.474900 -0.464249 -0.451762 -0.450169 -0.430783 -0.428559 -0.412555 -0.402025 -0.394286 -0.384864 -0.379114 -0.377440 -0.371765 -0.365350 -0.355760 -0.353366 -0.349564 -0.343649 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Wed Jun 7 08:21:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.213856 -0.205971 -0.434025 -0.407947 -0.417366 0.358224 0.132143 0.234993 -0.179500 -0.223428 -0.473889 -0.214121 -0.115579 -0.836901 -0.467902 -0.515142 -0.469167 -0.565220 0.468422 -0.830693 0.220438 0.222378 0.206917 0.215830 0.263438 0.266602 0.222489 0.278155 0.203204 0.226773 0.232665 0.239055 0.201973 0.231452 0.215876 0.219867 0.349085 0.343175 0.342785 0.218325 0.232956 0.223487 0.00000 -9.98663 -9.97747 -9.97139 -9.96560 -9.96084 -9.94859 -9.94405 -9.93098 -9.92645 -9.90946 -9.89608 -9.88981 -9.88878 -9.88811 -9.88753 -0.99655 -0.95630 -0.94099 -0.93040 -0.90041 -0.78187 -0.76388 -0.71358 -0.68141 -0.66305 -0.64746 -0.63422 -0.61840 -0.60983 -0.58081 -0.56377 -0.54553 -0.52944 -0.49642 -0.48629 -0.47490 -0.46425 -0.45176 -0.45017 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0.69388 0.71128 0.72571 0.72973 0.76165 0.77909 0.80646 0.81877 0.84405 0.85009 0.85177 0.86676 0.87138 0.88754 0.89473 0.91666 0.92008 0.93828 0.95614 0.95721 0.97548 0.99013 0.99903 1.00948 1.02145 1.03350 1.04117 1.05255 1.06177 1.07293 1.08686 1.09420 1.11449 1.12168 1.13190 1.13968 1.15035 1.16460 1.17226 1.18200 1.19994 1.21462 1.23122 1.24254 1.26530 1.26882 1.28499 1.31037 1.35693 1.36473 1.39545 1.42479 1.49259 1.55447 1.56726 1.65894 1.75385 1.79770 1.82185 1.88970 22.37006 22.47146 22.49981 22.55650 22.57826 22.59946 22.62402 22.62545 22.65547 22.67092 22.69281 22.70549 22.72253 22.74982 22.78187 41.47284 41.54088 41.55664 41.57609 41.60385 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13269 0.85893 0.96845 0.98769 0.98881 1.04877 1.28267 0.27886 0.31912 0.45717 1.13245 0.85923 0.94807 0.93390 0.94045 1.20566 1.24551 0.18318 0.39127 0.41593 1.13232 0.85943 0.94224 0.93222 1.22025 1.06509 1.15991 0.42738 0.28635 0.42282 1.13237 0.85942 0.94808 0.91311 0.95684 1.13577 1.33899 0.20667 0.39752 0.53810 1.13229 0.85953 0.93945 0.90462 1.18551 1.08755 1.17924 0.39208 0.41338 0.37573 1.17440 0.81374 0.71619 0.56401 0.85487 0.85300 0.85026 0.02012 -0.03253 -0.04852 1.17444 0.81365 0.74966 0.52359 0.86997 0.77621 0.88747 -0.01423 -0.04770 -0.02363 1.17441 0.81379 0.71726 0.58287 0.82427 0.87346 0.85602 0.01542 -0.00622 -0.03896 1.17442 0.81388 0.73972 0.59903 0.74683 0.87814 0.93173 0.08870 0.05524 0.18902 1.17446 0.81388 0.73329 0.61066 0.89940 0.83535 0.80194 0.17762 0.05641 0.04402 1.17438 0.81413 0.75743 0.69346 0.78920 0.86088 0.95067 0.09697 0.15508 0.18946 1.17447 0.81392 0.74327 0.55884 0.78067 0.88459 0.87714 0.13709 0.16540 0.06304 1.17445 0.81383 0.73683 0.64250 0.83768 0.85269 0.85606 0.01636 0.09780 0.06672 1.17419 0.81421 0.71931 0.74677 0.90700 0.93107 0.88729 0.20487 0.22312 0.19860 1.17425 0.81412 0.71941 0.66564 0.85723 0.90032 0.91344 0.00585 0.18060 0.24646 1.17440 0.81407 0.73453 0.67752 0.89829 0.76525 0.91872 0.16133 0.09454 0.17860 1.17437 0.81400 0.74454 0.55330 0.87957 0.79904 0.93297 0.14233 0.25397 0.15452 1.17425 0.81412 0.71911 0.68652 0.88105 0.92023 0.87844 0.12463 0.23594 0.12377 1.17447 0.81403 0.75704 0.37393 0.89488 0.75141 0.90020 -0.11611 0.16989 -0.17554 1.17421 0.81430 0.72360 0.74296 0.88253 0.91702 0.92897 0.16426 0.22632 0.25108 0.51469 0.22656 0.51472 0.30663 0.51297 0.25764 0.51286 0.24868 0.51134 0.19844 0.51514 0.26805 0.50851 0.24810 0.50516 0.21516 0.51247 0.29716 0.51377 0.24732 0.51368 0.25894 0.51752 0.25332 0.51842 0.27399 0.51490 0.25734 0.51081 0.27479 0.51155 0.25931 0.48485 0.16180 0.49098 0.18239 0.46615 0.16623 0.50755 0.27086 0.51072 0.25646 0.50737 0.26852 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.323158 -0.255644 -0.448012 -0.426865 -0.469366 0.234462 0.290574 0.187681 -0.216711 -0.147023 -0.481651 -0.198435 -0.094918 -0.806423 -0.477313 -0.417260 -0.448618 -0.558060 0.455800 -0.825251 0.258742 0.178658 0.229393 0.238462 0.290222 0.216813 0.243392 0.279679 0.190369 0.238915 0.227379 0.229163 0.207588 0.227758 0.214401 0.229139 0.353349 0.326626 0.367618 0.221588 0.232829 0.224112 0.00000 -1.13977012e+00 5.99420410e-01 -5.89665915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8970 1.5236 -1.4988 3.6000 -96.4653 -137.4996 -122.8563 7.0332 -0.5924 -5.6480 22.4751 -18.5592 -3.9159 7.0332 -0.5924 -5.6480 -51.3564 54.4356 20.3300 -6.1084 -4.8782 9.3886 -5.7410 0.5229 -8.0965 9.2352 -3111.5129 -1783.6029 -1184.6752 23.2464 -9.9719 62.5009 -123.4997 14.6558 -24.8099 -862.6011 -727.4111 -464.7886 -40.8480 56.8023 -29.3332 0 -959.5924428 7.188E-9 5.869E-5 16.7096824,-13.7983264,-2.911356,5.2290404,-0.4404418,-4.1991146 C01 [X(C15H22O5)] -1.1397701 0.5994204 -0.5896659 @ -0.000170952 0.000025469 -0.000043226 0.000001910 0.000048712 -0.000050024 -0.000049126 -0.000033945 -0.000104589 -0.000020103 0.000063289 0.000054131 0.000095389 -0.000051473 0.000077001 -0.000051744 0.000002977 0.000059315 0.000062205 0.000072323 0.000103500 0.000031382 0.000144455 0.000148881 0.000116600 -0.000072090 0.000021707 0.000032771 -0.000014802 -0.000037381 0.000194469 0.000021764 -0.000011747 0.000004648 -0.000033754 -0.000142464 -0.000054863 -0.000117542 0.000135358 0.000015587 -0.000070761 0.000046251 -0.000020975 0.000037316 -0.000034221 0.000008428 -0.000163539 -0.000207435 0.000037974 0.000074980 -0.000069921 -0.000025158 0.000041056 -0.000038395 -0.000037816 0.000000605 0.000086810 0.000000991 0.000018306 0.000027302 -0.000050302 -0.000008325 -0.000012051 -0.000009592 -0.000017187 -0.000024819 -0.000014924 -0.000037574 0.000006654 -0.000060021 -0.000016310 -0.000000695 -0.000022906 0.000021401 0.000006249 0.000014332 -0.000018688 -0.000045402 0.000016184 -0.000022845 -0.000016530 0.000021534 -0.000000173 -0.000036901 -0.000002133 -0.000007579 0.000002105 -0.000007851 -0.000020812 0.000008066 0.000012972 -0.000021755 -0.000012114 0.000002242 0.000025828 0.000040378 0.000034315 0.000072194 -0.000034396 -0.000006444 0.000027516 0.000020911 0.000008497 -0.000022096 0.000000764 0.000017666 -0.000016521 0.000011493 0.000032066 0.000043256 0.000009643 -0.000038419 -0.000026039 -0.000067969 -0.000120416 0.000019775 0.000098643 0.000005081 0.000005440 0.000009340 -0.000007252 0.000010820 0.000016812 0.000003753 0.000016328 -0.000001035 260.15749999999986 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000073495 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18261.inp" -scrdir="/scratch/" chk=000073495-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 000073495 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000295 0.000092 0.025940 0.007181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.4156002514 244 568 244 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 260.15749999999986 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143873 0.000000 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2.512685 1.788065 0.000000 4.739499 2.707668 6.059365 6.289614 4.715618 4.817510 4.698358 3.569971 4.144209 5.512508 5.922919 5.008659 2.207144 6.092925 3.934787 4.110299 1.097752 3.510166 2.132473 2.734613 4.603151 6.471379 6.376057 6.723257 4.648975 2.471917 6.445894 6.147906 6.952162 4.046567 5.014549 3.620536 5.078957 0.000000 6.597480 4.710023 4.515906 6.721811 5.488710 4.795185 5.861479 3.523894 5.651837 5.066422 7.297455 5.404894 3.949498 5.548354 2.172447 4.047997 3.313884 1.109073 2.155082 2.719793 6.628799 6.133444 8.106101 7.681195 4.821057 4.868853 5.122819 5.926940 6.497575 2.408283 2.559975 3.713537 4.113737 4.213677 0.000000 5.910500 4.813646 4.958395 7.234271 4.186982 4.440233 5.509035 2.985820 5.703456 5.230813 6.796363 5.803231 3.596665 4.915630 2.207899 2.802665 3.138591 1.110400 2.160121 2.953121 6.708240 6.201379 7.715968 7.053476 5.512468 4.206837 4.552085 4.980017 5.987097 3.085464 2.490941 2.255309 2.807706 4.088622 1.763597 0.000000 5.782835 4.694149 0.990919 3.087169 6.310734 3.388899 4.308511 4.170307 4.142292 1.998164 5.273273 2.736315 5.048746 3.908780 3.735303 5.444229 5.876412 5.118627 5.944239 7.215848 4.951387 2.330134 5.819811 5.454075 2.803290 5.892845 3.668729 4.993415 3.919604 3.087804 3.497740 6.180942 5.364422 6.747233 5.189055 5.829862 0.000000 4.525379 4.108453 3.701163 0.991976 6.522453 3.773985 3.260025 5.009094 2.782378 2.692245 3.539130 2.030056 5.131178 4.626459 5.553912 6.309885 6.336183 6.926713 7.097252 8.449243 2.779559 2.284847 3.396374 4.073298 2.880681 5.536639 5.212107 5.457482 4.239903 4.973709 5.828221 7.125322 6.695590 6.809970 7.373364 7.703217 3.503459 0.000000 1.803874 3.796323 5.267964 5.970286 1.000377 2.764053 2.607594 2.612060 3.770281 4.299730 2.976840 4.790345 2.843517 2.993902 4.108787 2.062336 4.014749 4.795229 4.793591 6.128468 4.408906 4.650971 3.888751 3.141407 5.362182 2.178086 3.782787 2.368448 3.715259 4.773928 4.499457 2.724408 2.824708 4.551827 5.868357 4.776821 6.146316 5.852051 0.000000 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4.939523 4.811894 5.950561 3.486672 2.581050 3.408987 7.134588 8.616859 6.962132 1.776064 1.790798 0.000000 C15H22O5 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 0 260.15749999999986 AuxInfo=1/0/N:20,14,18,15,17,16,11,19,13,12,10,9,6,8,7,5,4,3,1,2/CRV:5.3,8.3/rA:42OOOOOCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s6;s1s7;s4s9s10;s2s8;s6;s8;s5s8;s13;s15;s17s18;s19;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s3;s4;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5000891 0.3069075 0.2736208 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= 13530 NPrTT= 68382 LenC2= 12598 LenP2D= 41388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.12D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.240905297046 -959.304890853557 -0.063985556510 -959.561849479695 -0.256958626139 -959.583780678430 -0.021931198735 -959.590538836596 -0.006758158166 -959.592239661010 -0.001700824414 -959.592276821649 -0.000037160638 -959.592283745997 -0.000006924348 -959.592516218043 -0.000232472046 -959.592516879614 -0.000000661571 -959.592516794432 0.000000085183 -959.592517029053 -0.000000234622 -959.592517035744 -0.000000006691 -959.592517036153 -0.000000000408 -959.592517036245 -0.000000000092 -959.592517036258 -0.000000000013 -959.592517036 16 9.550507022413e+02 -5.877339934108e+03 2.145281114579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086206. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.18D+02 6.25D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.20D+01 1.45D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.07D-01 2.71D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.79D-05 5.54D-04. 71 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.11D-09 3.92D-06. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.27D-13 6.20D-08. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.88D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.834 -7.522 150.042 9.432 -2.814 149.677 320.052 -10.304 262.244 30.506 -15.528 270.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4740.200S Wed Jun 7 08:41:48 2017 -18.80719 -18.77970 -18.77629 -18.76352 -18.73024 -9.98663 -9.97748 -9.97140 -9.96560 -9.96085 -9.94860 -9.94405 -9.93098 -9.92645 -9.90947 -9.89609 -9.88981 -9.88879 -9.88811 -9.88754 -0.99655 -0.95630 -0.94099 -0.93040 -0.90041 -0.78188 -0.76388 -0.71358 -0.68141 -0.66305 -0.64746 -0.63422 -0.61840 -0.60983 -0.58081 -0.56377 -0.54553 -0.52944 -0.49642 -0.48629 -0.47490 -0.46425 -0.45176 -0.45017 -0.43078 -0.42856 -0.41256 -0.40203 -0.39429 -0.38486 -0.37911 -0.37744 -0.37177 -0.36535 -0.35576 -0.35337 -0.34956 -0.34365 -0.33638 -0.33109 -0.32293 -0.31801 -0.31433 -0.31099 -0.30410 -0.28751 -0.28028 -0.27701 -0.26826 -0.25197 -0.24206 -0.23678 -0.23137 -0.21068 -0.20156 -0.19145 -0.02666 -0.01187 -0.00049 0.02347 0.04862 0.05745 0.06252 0.07750 0.07963 0.09127 0.09522 0.09958 0.10985 0.11288 0.11525 0.11983 0.12397 0.13138 0.13362 0.14183 0.14665 0.15234 0.15511 0.16012 0.16349 0.16667 0.17383 0.17685 0.18196 0.18449 0.19040 0.19845 0.19956 0.20481 0.21423 0.22008 0.22622 0.22886 0.23885 0.24208 0.24544 0.26225 0.26436 0.26779 0.27329 0.27860 0.28654 0.29356 0.30433 0.31039 0.32154 0.34256 0.34890 0.35222 0.35360 0.36064 0.36648 0.36843 0.37917 0.38503 0.38779 0.39189 0.40426 0.40927 0.42848 0.43086 0.43223 0.44856 0.45287 0.45638 0.46399 0.48730 0.49410 0.50190 0.50733 0.51839 0.51963 0.53128 0.54109 0.56260 0.57429 0.58084 0.59982 0.60344 0.63452 0.64956 0.65118 0.66406 0.69387 0.71129 0.72572 0.72972 0.76165 0.77907 0.80646 0.81877 0.84404 0.85007 0.85177 0.86676 0.87137 0.88754 0.89473 0.91666 0.92008 0.93828 0.95613 0.95721 0.97549 0.99012 0.99903 1.00947 1.02145 1.03349 1.04117 1.05256 1.06177 1.07293 1.08686 1.09420 1.11448 1.12168 1.13189 1.13968 1.15035 1.16459 1.17226 1.18199 1.19994 1.21462 1.23122 1.24254 1.26529 1.26882 1.28499 1.31037 1.35692 1.36472 1.39544 1.42479 1.49259 1.55448 1.56725 1.65894 1.75384 1.79770 1.82185 1.88970 22.37006 22.47146 22.49981 22.55650 22.57826 22.59946 22.62402 22.62544 22.65547 22.67092 22.69280 22.70549 22.72253 22.74981 22.78186 41.47284 41.54087 41.55664 41.57609 41.60385 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.323140 -0.255654 -0.448019 -0.426874 -0.469369 0.234414 0.290237 0.187451 -0.216363 -0.147053 -0.481602 -0.198438 -0.094879 -0.806251 -0.477355 -0.417158 -0.448600 -0.558006 0.455733 -0.825184 0.258658 0.178701 0.229405 0.238462 0.290207 0.216820 0.243361 0.279646 0.190357 0.238951 0.227403 0.229164 0.207576 0.227767 0.214398 0.229131 0.353353 0.326638 0.367609 0.221582 0.232815 0.224104 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 O O O O O C C C C C C C C C C C C C C C -0.323140 -0.255654 -0.094665 -0.100236 -0.101760 0.234414 0.290237 0.187451 0.042295 0.031648 -0.013735 0.091769 0.121941 -0.092886 -0.011000 0.019582 -0.220833 -0.114477 0.455733 -0.146683 0.00000 -1.12074463e+00 -5.81105382e-01 6.41931134e-01 2.04834414e+02 -7.52204459e+00 1.50042089e+02 9.43243368e+00 -2.81389972e+00 1.49677305e+02 -9.5838 -5.8235 -0.0003 0.0007 0.0009 17.9185 56.4817 71.1277 91.8743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3859 71.0398 91.8587 116.6917 146.8950 162.9638 170.4652 203.5896 205.2663 225.6747 235.3368 240.3889 243.2145 250.4809 264.6454 271.4437 286.0103 293.2682 322.3691 324.8934 341.0494 343.7157 388.1613 402.2456 427.0247 444.1100 452.8511 480.6167 495.6006 520.9933 530.1615 551.2440 565.2533 590.6845 647.9094 665.9104 725.4133 755.6166 758.5220 813.9073 825.5890 844.2203 872.5548 879.5740 901.6608 922.0296 926.1315 942.4147 948.1253 973.8070 981.6028 1000.4427 1008.6413 1016.4601 1026.0178 1033.0539 1051.1691 1054.6450 1070.6031 1089.5632 1092.6809 1119.0897 1122.5805 1136.6813 1146.9262 1173.7640 1176.2376 1187.1219 1202.8893 1210.6244 1222.1468 1240.1505 1249.2204 1270.4421 1276.1124 1288.1729 1308.2221 1315.4187 1318.5214 1341.9894 1353.3980 1359.3057 1366.9216 1374.7129 1379.0162 1389.8477 1393.1578 1398.8600 1407.3028 1449.5963 1459.0417 1462.8206 1469.5935 1470.7005 1479.6420 1486.7129 1505.8281 1696.8597 2868.7722 2955.4648 2958.9833 2961.9845 2976.1909 2987.6689 2999.8270 3021.6678 3032.3575 3032.8267 3051.4293 3065.5908 3070.3718 3082.0452 3082.4078 3093.3282 3101.4344 3117.8893 3176.5684 3352.7497 3536.4876 3556.6134 5.9570 3.5305 6.9005 2.9885 4.6397 1.2786 4.2073 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