Gaussian 09 GINC-KIMIK2073 CBGUSER 000220200 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.19909999999976 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16026.inp" -scrdir="/scratch/" chk=000220200.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220200 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 8 34 9 35 10 36 11 13 12 14 13 14 9 10 27 11 28 12 29 30 31 32 33 15 16 17 19 18 20 21 37 22 38 23 39 24 40 25 41 26 42 25 43 26 44 45 46 1.4367 0.994 1.4421 0.9868 1.4351 0.9895 1.462 1.383 1.4549 1.3936 1.2102 1.2075 1.5455 1.5445 1.1169 1.5313 1.1133 1.5319 1.1167 1.1047 1.1159 1.1008 1.1143 1.4794 1.4774 1.4049 1.4031 1.406 1.4017 1.3961 1.0931 1.3955 1.093 1.3967 1.092 1.3968 1.1007 1.3996 1.0898 1.4008 1.0891 1.3994 1.0897 1.398 1.093 1.0908 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 11 12 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 30 5 5 5 10 10 32 4 4 6 5 5 7 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 34 35 36 13 14 9 10 27 10 27 27 8 11 28 11 28 28 8 12 29 12 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 15 15 7 16 16 17 19 19 18 20 20 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 45 45 24 46 46 108.8653 110.1636 109.3956 117.468 117.4436 109.2267 103.187 107.8829 115.4065 109.5813 111.1391 101.7121 110.2235 107.5995 113.2047 112.2574 111.2883 107.9696 103.7874 108.7373 113.9752 110.6166 111.3674 102.7312 107.282 109.8813 113.1618 113.0912 110.2566 105.0069 105.6714 111.0152 114.8246 110.8043 109.3267 120.6603 110.3546 128.9848 120.4686 110.1139 129.4133 118.0478 121.561 120.3891 118.1165 121.652 120.2285 119.6133 119.7288 120.6578 119.6125 119.6493 120.7379 119.6254 119.8192 120.5551 119.8497 120.2276 119.9227 120.0386 119.912 120.0493 120.1003 119.8929 120.0067 120.0499 119.9232 120.0268 119.9705 119.1142 120.9152 120.2832 119.8529 119.8639 120.2383 119.8189 119.9428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 35 36 36 36 13 13 13 11 11 14 14 14 12 12 1 1 1 10 10 10 27 27 27 1 1 1 9 9 9 27 27 27 2 2 2 8 8 8 28 28 28 3 3 3 8 8 8 29 29 29 4 4 6 6 5 5 7 7 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 37 37 16 16 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 9 9 9 10 10 10 11 11 11 13 13 12 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 9 10 27 8 11 28 8 12 29 9 30 31 6 15 10 32 33 7 16 2 11 28 2 11 28 2 11 28 3 12 29 3 12 29 3 12 29 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 17 19 17 19 18 20 18 20 21 37 21 37 23 39 23 39 22 38 22 38 24 40 24 40 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 23 45 23 45 24 46 24 46 21 45 21 45 22 46 22 46 49.7388 172.9965 -69.3059 159.2221 38.8771 -82.6412 -55.8112 -177.106 64.2485 -160.9228 79.5656 -40.3077 0.3854 -179.4525 130.0329 -108.1872 10.2374 4.1134 -176.5652 -55.9046 62.3233 -170.6441 -171.5707 -53.3428 73.6898 62.0799 -179.6922 -52.6596 70.3792 -174.8851 -48.4909 -170.5605 -55.8248 70.5694 -45.0083 69.7274 -163.8784 -52.557 62.7785 -170.9384 -165.7171 -50.3815 75.9016 66.742 -177.9224 -51.6394 -145.9863 98.4103 -26.0505 96.8336 -18.7698 -143.2306 -29.1669 -144.7703 90.7689 163.6515 -16.8768 -16.1691 163.3027 -170.4289 10.2039 8.8141 -170.5531 179.7429 -0.1542 0.2647 -179.6324 -179.6204 0.1911 -0.1609 179.6506 -179.5631 0.2628 -0.1865 179.6394 179.512 -0.4689 0.158 -179.823 -0.1733 179.904 179.7228 -0.1999 0.1127 179.9895 -179.7112 0.1656 -0.0341 179.93 -179.8442 0.1199 -0.0553 -179.982 179.9257 -0.001 -0.0203 -179.9533 179.9023 -0.0307 -0.0109 179.9018 -179.8876 0.025 0.125 -179.942 -179.8391 0.094 -0.0182 -179.9307 179.9071 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16024 LenP2D= 48969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00249 0.00369 0.00532 0.00682 0.00917 0.01005 0.01076 0.01210 0.01350 0.01463 0.01735 0.01760 0.02040 0.02045 0.02049 0.02080 0.02082 0.02091 0.02095 0.02097 0.02100 0.02107 0.02108 0.02111 0.02117 0.02120 0.02123 0.02124 0.02145 0.03414 0.03859 0.04042 0.04633 0.05034 0.05250 0.05338 0.05427 0.05696 0.05779 0.06028 0.06302 0.07152 0.07628 0.07733 0.08566 0.11134 0.11321 0.13436 0.13654 0.15778 0.15947 0.15992 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16021 0.16045 0.16282 0.16293 0.16632 0.17082 0.17991 0.19446 0.19834 0.21314 0.21996 0.22000 0.22004 0.22011 0.23006 0.23428 0.23558 0.23791 0.24788 0.24833 0.25012 0.25231 0.25466 0.27330 0.28039 0.28839 0.29238 0.30109 0.31461 0.31939 0.32037 0.32281 0.32321 0.32381 0.33239 0.33608 0.33694 0.34340 0.34458 0.34477 0.34520 0.34648 0.34720 0.34798 0.34828 0.34845 0.34880 0.34940 0.35818 0.37017 0.39283 0.39815 0.41365 0.41435 0.41493 0.41764 0.41817 0.45109 0.45147 0.45369 0.45535 0.45805 0.45908 0.46245 0.46777 0.47307 0.48879 0.49557 0.49984 0.50744 0.85272 0.99759 1.13325 RFO step: Lambda=-5.30568220D-07. 1 2 3 0.00215142 0.00000111 0.00000000 0.00000049 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.78934 1.87975 2.79866 1.87471 2.77032 1.88274 2.82509 2.65960 2.81116 2.66360 2.37074 2.37224 2.91701 2.92140 2.09828 2.90895 2.08996 2.89094 2.09853 2.08256 2.08280 2.08691 2.08479 2.81363 2.81313 2.68357 2.68317 2.68521 2.68026 2.66297 2.06898 2.66268 2.06934 2.66517 2.06638 2.66659 2.06287 2.67520 2.06930 2.67706 2.06994 2.67466 2.06947 2.67352 2.06876 2.07039 2.07125 1.85168 1.88128 1.85316 2.05910 1.99635 1.89246 1.82626 1.90649 2.04846 1.88055 1.90613 1.79677 1.91924 1.92378 1.97368 1.92720 1.91988 1.89028 1.81438 1.91856 1.99681 1.92068 1.91950 1.88131 1.83329 1.90858 1.93846 1.95109 1.94604 1.88664 1.91663 1.91032 1.94860 1.91265 1.88888 2.13993 1.95446 2.18880 2.12403 1.97027 2.18889 2.05740 2.13295 2.09282 2.05236 2.13762 2.09317 2.09484 2.07248 2.11585 2.09464 2.07082 2.11772 2.09149 2.08561 2.10600 2.09121 2.10642 2.08555 2.09444 2.09337 2.09538 2.09461 2.09265 2.09592 2.09706 2.09207 2.09406 2.09820 2.07744 2.10754 2.09571 2.09396 2.09351 2.09452 2.09310 2.09556 0.83139 3.03058 -1.21354 2.86941 0.76163 -1.35795 -0.65745 -2.78770 1.44152 -1.95159 2.26346 0.17298 0.04520 -3.09631 3.12143 -1.03207 1.03918 0.04769 -3.09580 -0.94756 1.12255 -3.00097 -3.01039 -0.94028 1.21938 1.11394 -3.09914 -0.93947 0.81514 2.82943 -1.28252 2.91315 -1.35574 0.81549 -1.22419 0.79011 2.96134 -0.78050 1.21894 -2.87847 -2.77809 -0.77866 1.40712 1.34141 -2.94234 -0.75656 -2.94810 1.22519 -0.86731 1.27707 -0.83283 -2.92533 -0.89479 -3.00469 1.18600 -3.05572 0.09240 0.08596 -3.04911 -3.06825 0.08262 0.07137 -3.06096 -3.14078 -0.00075 -0.00556 3.13448 3.13897 0.01174 0.00403 -3.12320 -3.13653 0.00326 -0.00396 3.13583 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0.00015 -0.00011 0.00002 -0.00005 0.00004 -0.00005 0.00007 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00027 -0.00009 -0.00012 0.00020 0.00027 0.00023 0.00104 0.00129 0.00130 0.00094 0.00119 0.00104 -0.00104 -0.00099 -0.00047 -0.00036 -0.00034 -0.00080 -0.00028 0.00048 0.00016 0.00044 0.00003 -0.00029 -0.00001 0.00033 0.00001 0.00029 -0.00049 -0.00050 -0.00070 -0.00023 -0.00024 -0.00044 -0.00050 -0.00050 -0.00070 0.00033 0.00000 0.00020 0.00068 0.00034 0.00055 0.00039 0.00005 0.00026 0.00042 0.00052 0.00030 0.00041 0.00051 0.00029 0.00050 0.00060 0.00038 -0.00014 -0.00026 -0.00009 -0.00020 -0.00128 -0.00175 -0.00074 -0.00121 -0.00010 0.00004 0.00001 0.00015 0.00010 -0.00001 -0.00001 -0.00012 -0.00027 -0.00025 0.00019 0.00021 0.00046 -0.00007 -0.00001 -0.00055 0.00001 0.00006 -0.00013 -0.00008 -0.00021 -0.00005 -0.00023 -0.00007 -0.00001 -0.00001 0.00010 0.00010 -0.00013 -0.00028 0.00039 0.00024 -0.00003 -0.00003 -0.00008 -0.00008 0.00006 0.00022 -0.00010 0.00007 0.00003 0.00003 0.00004 0.00003 0.00011 -0.00005 0.00027 0.00010 -0.00020 -0.00002 0.00003 -0.00001 -0.00021 0.00000 0.00013 -0.00004 0.00018 -0.00008 -0.00003 0.00006 0.00003 0.00017 0.00000 -0.00007 0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00014 0.00000 -0.00002 0.00012 -0.00029 -0.00010 0.00014 0.00002 0.00003 -0.00001 -0.00007 -0.00022 -0.00014 0.00007 0.00011 0.00009 0.00008 0.00004 -0.00004 0.00006 -0.00014 0.00010 -0.00002 -0.00002 -0.00023 0.00010 -0.00011 0.00013 0.00010 0.00011 -0.00011 -0.00012 0.00011 -0.00012 0.00012 0.00003 0.00000 -0.00002 0.00002 0.00010 -0.00012 0.00002 -0.00004 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00030 -0.00024 -0.00024 0.00026 0.00032 0.00027 0.00107 0.00123 0.00125 0.00021 0.00046 0.00042 -0.00089 -0.00103 -0.00027 -0.00013 -0.00012 -0.00067 -0.00045 -0.00021 -0.00047 -0.00021 -0.00033 -0.00059 -0.00033 -0.00025 -0.00050 -0.00025 0.00008 -0.00002 -0.00007 0.00007 -0.00003 -0.00008 0.00002 -0.00008 -0.00013 0.00068 0.00034 0.00049 0.00098 0.00064 0.00079 0.00072 0.00038 0.00053 -0.00004 -0.00004 -0.00019 0.00001 0.00000 -0.00014 0.00000 0.00000 -0.00015 -0.00003 -0.00013 -0.00017 -0.00027 -0.00108 -0.00147 -0.00086 -0.00124 -0.00006 0.00002 0.00004 0.00011 0.00009 -0.00003 -0.00001 -0.00014 -0.00020 -0.00018 0.00018 0.00020 0.00032 -0.00007 -0.00008 -0.00047 -0.00002 0.00003 -0.00010 -0.00005 -0.00015 -0.00006 -0.00017 -0.00008 -0.00003 -0.00003 0.00010 0.00009 -0.00004 -0.00018 0.00034 0.00020 -0.00002 0.00000 -0.00007 -0.00005 0.00003 0.00015 -0.00006 0.00006 0.00005 0.00003 0.00005 0.00003 0.00007 -0.00005 0.00021 0.00009 2.78914 1.87973 2.79869 1.87470 2.77011 1.88274 2.82522 2.65956 2.81134 2.66352 2.37071 2.37231 2.91704 2.92157 2.09828 2.90888 2.08997 2.89093 2.09856 2.08252 2.08282 2.08690 2.08477 2.81366 2.81314 2.68356 2.68320 2.68523 2.68028 2.66297 2.06898 2.66270 2.06934 2.66519 2.06638 2.66657 2.06285 2.67522 2.06930 2.67705 2.06995 2.67466 2.06948 2.67355 2.06876 2.07040 2.07126 1.85182 1.88128 1.85315 2.05923 1.99606 1.89236 1.82640 1.90651 2.04849 1.88054 1.90605 1.79655 1.91910 1.92385 1.97380 1.92729 1.91996 1.89032 1.81435 1.91862 1.99666 1.92077 1.91948 1.88130 1.83306 1.90868 1.93835 1.95122 1.94614 1.88674 1.91652 1.91020 1.94872 1.91253 1.88900 2.13996 1.95446 2.18877 2.12405 1.97037 2.18876 2.05742 2.13291 2.09284 2.05231 2.13768 2.09316 2.09483 2.07250 2.11585 2.09466 2.07079 2.11774 2.09146 2.08560 2.10603 2.09120 2.10641 2.08557 2.09444 2.09337 2.09538 2.09461 2.09266 2.09592 2.09706 2.09205 2.09407 2.09822 2.07745 2.10751 2.09572 2.09394 2.09352 2.09451 2.09310 2.09556 0.83110 3.03034 -1.21378 2.86967 0.76195 -1.35768 -0.65639 -2.78647 1.44277 -1.95138 2.26391 0.17339 0.04431 -3.09733 3.12117 -1.03220 1.03906 0.04702 -3.09625 -0.94777 1.12209 -3.00118 -3.01073 -0.94087 1.21905 1.11369 -3.09964 -0.93972 0.81522 2.82941 -1.28259 2.91322 -1.35577 0.81541 -1.22416 0.79003 2.96121 -0.77982 1.21927 -2.87799 -2.77711 -0.77802 1.40791 1.34213 -2.94195 -0.75603 -2.94813 1.22515 -0.86750 1.27708 -0.83282 -2.92547 -0.89479 -3.00469 1.18585 -3.05575 0.09226 0.08579 -3.04938 -3.06933 0.08115 0.07051 -3.06220 -3.14084 -0.00073 -0.00552 3.13459 3.13906 0.01171 0.00402 -3.12334 -3.13673 0.00308 -0.00378 3.13603 3.13567 -0.00155 0.00316 -3.13406 0.00242 -3.13989 -3.13765 0.00322 0.00199 -3.14072 -3.13778 0.00270 0.00055 -3.13793 3.12774 -0.01074 -0.00075 -3.14044 3.13652 -0.00318 0.00216 3.14069 -3.13871 -0.00018 0.00043 3.13982 -3.14005 -0.00065 -0.00366 3.14099 3.13482 -0.00371 -0.00105 -3.14044 3.13861 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000046 0.007490 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.293333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 8 34 9 35 10 36 11 13 12 14 13 14 9 10 27 11 28 12 29 30 31 32 33 15 16 17 19 18 20 21 37 22 38 23 39 24 40 25 41 26 42 25 43 26 44 45 46 1.4761 0.9947 1.481 0.9921 1.466 0.9963 1.495 1.4074 1.4876 1.4095 1.2545 1.2553 1.5436 1.5459 1.1104 1.5393 1.106 1.5298 1.1105 1.102 1.1022 1.1043 1.1032 1.4889 1.4886 1.4201 1.4199 1.421 1.4183 1.4092 1.0949 1.409 1.095 1.4103 1.0935 1.4111 1.0916 1.4157 1.095 1.4166 1.0954 1.4154 1.0951 1.4148 1.0947 1.0956 1.0961 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 10 11 12 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 30 5 5 5 10 10 32 4 4 6 5 5 7 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 34 35 36 13 14 9 10 27 10 27 27 8 11 28 11 28 28 8 12 29 12 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 15 15 7 16 16 17 19 19 18 20 20 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 45 45 24 46 46 106.0932 107.7896 106.1785 117.9778 114.3824 108.4302 104.637 109.2339 117.3679 107.7475 109.213 102.9475 109.9645 110.2244 113.0838 110.4205 110.0012 108.3049 103.9565 109.9254 114.4087 110.0466 109.9793 107.7913 105.0396 109.3534 111.0653 111.7891 111.5 108.0964 109.8147 109.4535 111.6466 109.5868 108.2249 122.6088 111.9823 125.4088 121.698 112.8879 125.414 117.8805 122.2089 119.9096 117.5913 122.4768 119.9298 120.0258 118.7446 121.2295 120.0143 118.6493 121.3363 119.8334 119.4964 120.6651 119.8175 120.6889 119.4931 120.0024 119.9411 120.0565 120.0126 119.8998 120.0876 120.1525 119.8666 119.9806 120.2182 119.0286 120.7531 120.0755 119.9749 119.9494 120.0073 119.9258 120.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 35 35 35 36 36 36 13 13 13 11 11 14 14 14 12 12 1 1 1 10 10 10 27 27 27 1 1 1 9 9 9 27 27 27 2 2 2 8 8 8 28 28 28 3 3 3 8 8 8 29 29 29 4 4 6 6 5 5 7 7 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 37 37 16 16 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 9 9 9 10 10 10 11 11 11 13 13 12 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 9 10 27 8 11 28 8 12 29 9 30 31 6 15 10 32 33 7 16 2 11 28 2 11 28 2 11 28 3 12 29 3 12 29 3 12 29 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 17 19 17 19 18 20 18 20 21 37 21 37 23 39 23 39 22 38 22 38 24 40 24 40 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 23 45 23 45 24 46 24 46 21 45 21 45 22 46 22 47.6352 173.6392 -69.5305 164.405 43.6382 -77.805 -37.6694 -159.7237 82.5932 -111.8176 129.6865 9.911 2.5899 -177.4053 178.845 -59.1332 59.5404 2.7326 -177.3761 -54.291 64.3176 -171.9427 -172.4828 -53.8742 69.8654 63.8239 -177.5674 -53.8278 46.704 162.1144 -73.4828 166.9112 -77.6784 46.7243 -70.1406 45.2697 169.6725 -44.7193 69.8401 -164.9245 -159.1731 -44.6137 80.6218 76.8571 -168.5835 -43.348 -168.9134 70.1983 -49.6932 73.1708 -47.7174 -167.6089 -51.2677 -172.156 67.9526 -175.0798 5.294 4.9252 -174.701 -175.7976 4.7335 4.0889 -175.38 -179.9534 -0.0429 -0.3183 179.5923 179.8499 0.6726 0.231 -178.9462 -179.71 0.1868 -0.227 179.6699 179.6424 -0.0846 0.1855 -179.5415 0.1401 -179.9039 -179.7682 0.1878 0.1226 -179.9466 -179.7714 0.1594 0.0336 -179.7883 179.2011 -0.6208 -0.0404 -179.9238 179.6898 -0.1935 0.1251 179.9486 -179.8308 -0.0073 0.0228 179.8899 -179.9079 -0.0408 -0.2124 179.9641 179.6093 -0.2142 -0.0641 -179.931 179.8172 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651164 0.000000 2.810110 4.720705 0.000000 4.141816 2.655244 5.834374 0.000000 4.344826 4.710128 3.497100 4.221032 0.000000 5.509718 4.788648 6.746954 2.254841 4.435038 0.000000 6.185627 6.876784 4.392856 6.428964 2.259811 6.278837 0.000000 1.436653 2.317947 2.410919 3.747176 3.297057 5.218821 5.183703 0.000000 2.432045 1.442058 3.820498 2.338644 3.269074 4.112033 5.453000 1.545486 0.000000 2.337031 3.753885 1.435111 4.470218 2.370156 5.357258 3.899332 1.544464 2.611911 0.000000 2.986991 2.439513 4.445533 1.462021 3.160539 2.686745 5.399348 2.568755 1.531330 3.080119 0.000000 3.746947 4.441233 2.335427 4.797119 1.454870 5.517405 2.689386 2.579723 3.117992 1.531924 3.599352 0.000000 5.291986 4.031073 6.827003 1.382979 4.726669 1.210229 6.761720 4.955154 3.625201 5.421810 2.432158 5.616444 0.000000 5.616502 6.092094 4.361747 5.338393 1.393624 5.076342 1.207478 4.638067 4.650991 3.506073 4.382631 2.434692 5.583414 0.000000 6.429616 4.714477 8.136269 2.350461 6.023470 2.430257 8.023266 6.093598 4.640383 6.739252 3.717509 6.875181 1.479427 6.853974 0.000000 6.376791 6.610245 5.581218 5.244145 2.353927 4.398595 2.430218 5.520351 5.214933 4.556798 4.549340 3.712652 5.112590 1.477396 6.315266 0.000000 7.603101 6.057861 9.298297 3.629630 7.035827 2.932576 8.899052 7.359564 5.959104 7.895081 4.879381 8.023480 2.473302 7.703296 1.404942 6.939981 0.000000 7.749511 7.994832 6.740901 6.528902 3.648443 5.450661 2.927490 6.888099 6.602537 5.844783 5.929244 4.893984 6.242563 2.473328 7.334317 1.405994 7.794421 0.000000 6.615946 4.443457 8.410254 2.721380 6.504946 3.649709 8.555371 6.187700 4.662917 7.061163 4.174465 7.156438 2.515986 7.452373 1.403062 7.103960 2.436556 8.162290 0.000000 6.028796 6.023656 5.876025 4.236562 2.703817 3.051708 3.656214 5.326262 4.744341 4.650071 3.751049 4.147589 3.877901 2.514124 5.085107 1.401689 5.622317 2.434321 6.015716 0.000000 8.751838 6.969607 10.543173 4.757406 8.289096 4.320934 10.139565 8.499998 7.043216 9.143735 6.109826 9.239281 3.759565 8.957673 2.421069 8.186600 1.396137 8.975503 2.804607 6.905155 0.000000 8.657625 8.747777 7.936187 6.930044 4.770203 5.468229 4.318307 7.883481 7.425179 6.949059 6.544663 6.117855 6.367064 3.758435 7.314115 2.421434 7.524227 1.395516 8.264184 2.801246 8.635097 0.000000 7.913658 5.629801 9.772454 4.109772 7.845055 4.834756 9.840051 7.512836 5.991322 8.437362 5.565744 8.500112 3.787938 8.743271 2.420065 8.325048 2.804202 9.294878 1.396684 7.227511 2.427494 9.283813 0.000000 7.165287 6.999935 7.220027 4.841493 4.097754 3.094881 4.842462 6.569219 5.842541 5.984284 4.672201 5.542810 4.085925 3.787584 5.065678 2.421708 5.250736 2.804755 6.162158 1.396778 6.465002 2.426791 7.221629 0.000000 8.887531 6.787290 10.754563 4.947462 8.643480 5.102455 10.564217 8.566019 7.056091 9.381773 6.395133 9.449077 4.269985 9.421651 2.791032 8.807060 2.421678 9.661750 2.422100 7.613606 1.399631 9.450832 1.399413 7.352315 0.000000 8.402362 8.310853 8.143762 6.199934 4.948642 4.454445 5.106333 7.746175 7.099749 7.007873 6.014403 6.388019 5.423108 4.269765 6.280293 2.792827 6.327415 2.422944 7.347356 2.420005 7.429667 1.400845 8.311634 1.398018 8.348024 0.000000 2.072889 2.570017 2.578759 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3.610676 3.422926 4.378938 2.119511 2.320143 2.440142 4.480516 3.001121 2.220480 2.959177 1.115885 3.139214 2.605852 3.390103 4.015004 3.441517 5.042935 4.818587 4.656398 2.669209 6.344101 5.453702 6.042774 3.703309 6.765327 4.999185 3.978020 2.537700 2.609500 1.821815 0.000000 4.057341 4.176367 2.967400 4.760346 2.047836 5.783899 3.264307 2.681968 2.973230 2.230374 3.784992 1.100806 5.681134 3.033970 6.783110 4.239644 8.013080 5.383726 6.859639 4.632394 9.131203 6.584541 8.141616 5.989861 9.187235 6.840782 2.723957 2.488469 3.088932 4.537165 3.480912 0.000000 4.490991 5.480584 2.360194 5.889408 2.126248 6.448877 2.245789 3.458441 4.202007 2.191099 4.659524 1.114261 6.648930 2.512645 7.931937 3.961251 9.039142 4.928523 8.245953 4.692929 10.272032 6.255494 9.584084 6.074086 10.515221 6.739645 3.667733 4.049261 2.765055 5.143304 4.124801 1.806996 0.000000 0.993976 2.177886 3.730338 4.016079 5.059909 5.632309 7.023550 1.993849 2.525734 3.226038 3.154751 4.523072 5.232536 6.387478 6.200314 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7.014149 3.897268 4.705743 3.416950 5.732391 8.454157 6.462449 7.425697 5.145337 5.024877 8.213456 9.043477 7.634737 5.807062 9.511636 0.000000 8.217372 8.592742 6.849617 7.366828 4.016101 6.462505 2.639221 7.294944 7.169755 6.134397 6.670738 5.045111 7.200503 2.666436 8.304555 2.166088 8.827234 1.093010 9.054701 3.421250 9.995749 2.168259 10.195700 3.897707 10.625431 3.418566 7.905367 6.824393 5.888318 7.237689 5.576057 5.517224 4.849421 8.985140 8.854633 7.667067 8.475483 0.000000 5.931049 3.570238 7.689904 2.385402 6.014897 3.927024 8.109564 5.408235 3.885241 6.393275 3.723863 6.485700 2.738370 7.073722 2.164408 6.938046 3.423590 8.080319 1.091959 5.987322 3.896532 8.363529 2.166504 6.372947 3.415503 7.590824 5.809299 3.715990 6.505195 4.363721 4.315692 6.088822 7.583855 5.541861 2.733198 7.914665 4.320800 8.893162 0.000000 5.046953 4.977319 5.257832 3.229139 2.354021 2.348522 3.948868 4.403980 3.740265 3.929774 2.657997 3.681893 3.051694 2.748254 4.392583 2.174765 5.106808 3.433052 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-48.7218 -7002.0616 -5807.1246 -1658.8144 -792.2657 183.9335 -1122.1431 995.9583 169.1036 1124.0789 -2162.2041 -1378.6359 -1181.5090 295.5508 73.2802 -209.7973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677724 0.000000 2.629046 4.768141 0.000000 4.148181 2.721590 5.825975 0.000000 4.471581 4.579341 3.670581 4.737715 0.000000 5.778999 4.577954 6.640268 2.336162 4.350798 0.000000 6.356932 6.513084 4.940430 6.965390 2.328530 6.308173 0.000000 1.476056 2.366536 2.441852 3.819475 3.122405 5.025581 4.992018 0.000000 2.449928 1.480987 3.861294 2.451708 3.190580 3.749670 5.288992 1.543614 0.000000 2.392052 3.819048 1.465989 4.584609 2.442761 5.232411 4.206090 1.545939 2.639446 0.000000 3.013220 2.473805 4.365022 1.494975 3.622231 2.797754 5.930717 2.572085 1.539350 3.124898 0.000000 3.778265 4.635919 2.360357 5.356664 1.487601 5.478073 2.699138 2.585522 3.368060 1.529820 4.015232 0.000000 5.415903 3.909215 6.762942 1.407399 4.966652 1.254540 7.053750 4.873850 3.455577 5.409354 2.487940 5.904541 0.000000 5.811786 5.718655 4.783787 5.843241 1.409515 5.058306 1.255337 4.414402 4.421088 3.737774 4.896617 2.435345 5.838236 0.000000 6.537022 4.714707 8.140013 2.401330 6.382749 2.440340 8.386905 6.121692 4.641494 6.816069 3.794618 7.336339 1.488907 7.171430 0.000000 6.741273 6.191077 6.058165 5.810719 2.415565 4.508645 2.440849 5.348286 4.943781 4.851906 5.179691 3.768653 5.453006 1.488645 6.648514 0.000000 7.833779 5.983651 9.237749 3.704660 7.062068 2.890898 8.871223 7.288294 5.799137 7.855976 4.973427 8.189903 2.492179 7.637565 1.420081 6.854297 0.000000 8.079326 7.438877 7.264848 7.107858 3.714421 5.656302 2.885050 6.654410 6.270674 6.150599 6.570659 4.922468 6.633636 2.488898 7.702519 1.420951 7.721635 0.000000 6.592322 4.667115 8.557038 2.776876 7.285166 3.710987 9.362574 6.432382 4.999781 7.346455 4.266645 8.056821 2.546859 8.191453 1.419871 7.818529 2.458350 8.913235 0.000000 6.595588 5.786117 6.347375 4.850010 2.802184 3.217270 3.712846 5.313385 4.571855 4.987831 4.469221 4.286845 4.260254 2.548568 5.398174 1.418335 5.516576 2.458024 6.650214 0.000000 8.974100 6.984061 10.541489 4.850514 8.433161 4.298685 10.202837 8.512234 7.000116 9.179382 6.224044 9.548237 3.793785 8.981386 2.450539 8.153147 1.409182 8.933477 2.833244 6.829179 0.000000 9.108461 8.205279 8.500299 7.544983 4.865754 5.799221 4.292881 7.708108 7.107622 7.300642 7.248338 6.188462 6.827624 3.791345 7.702564 2.451018 7.462624 1.409029 8.987194 2.833450 8.560878 0.000000 7.916713 5.898732 9.952431 4.186414 8.621193 4.886509 10.632881 7.794386 6.355870 8.748946 5.676664 9.435423 3.829374 9.456717 2.448984 8.977951 2.829602 9.980045 1.410346 7.772217 2.452672 9.915917 0.000000 7.826751 6.747705 7.733782 5.476476 4.212714 3.468471 4.886658 6.589097 5.670085 6.355232 5.421884 5.697831 4.562489 3.830590 5.404078 2.448107 5.153096 2.828966 6.754834 1.411098 6.338843 2.452160 7.695253 0.000000 9.011879 6.948706 10.863572 5.043675 9.130621 5.123357 11.013811 8.734895 7.238900 9.576276 6.519289 10.108154 4.315835 9.810034 2.827659 9.127015 2.446412 9.990571 2.449022 7.851067 1.415654 9.727102 1.415371 7.518063 0.000000 8.999232 7.901945 8.706889 6.831194 5.066359 4.862456 5.121294 7.681719 6.851934 7.389690 6.757333 6.514715 5.917523 4.316108 6.652418 2.828404 6.255791 2.447259 7.990595 2.449956 7.310750 1.416640 8.838258 1.414765 8.540742 0.000000 2.119311 2.599288 2.769529 4.587814 3.395725 5.759276 4.852682 1.110364 2.158836 2.180047 3.506338 2.730136 5.601080 4.473800 6.774425 5.504443 7.906438 6.686837 7.044495 5.677129 9.090400 7.802323 8.354263 6.959666 9.289708 7.922568 0.000000 3.413340 2.132819 4.330323 2.841036 2.657103 3.521213 4.584540 2.190249 1.105961 2.991646 2.181139 3.193852 3.452689 3.669068 4.640922 4.059047 5.609623 5.318146 5.203963 3.756099 6.838407 6.131625 6.511337 4.843649 7.227898 5.932876 2.458127 0.000000 2.751160 4.109862 2.119418 4.196082 2.620145 4.667235 4.618977 2.190908 2.820708 1.110494 2.710796 2.175886 4.920973 3.960840 6.360796 4.859790 7.365614 6.221272 6.961754 4.759398 8.709140 7.258439 8.371553 6.056196 9.153979 7.190015 3.097282 3.253767 0.000000 2.610855 2.822693 4.188810 2.074722 4.333097 3.629770 6.640632 2.729464 2.191712 3.226487 1.102044 4.428246 3.213483 5.688426 4.366813 6.105161 5.623015 7.517009 4.608989 5.439450 6.797645 8.240746 5.987951 6.407914 6.953259 7.759081 3.770861 3.096174 2.700031 0.000000 3.687055 3.429130 4.385886 2.131156 3.046176 2.323797 5.350768 3.018531 2.200893 3.052251 1.102172 3.677251 2.536262 4.249539 4.002197 4.428967 4.956704 5.829953 4.776230 3.661747 6.306537 6.484733 6.166134 4.638988 6.820430 5.985588 3.954475 2.448330 2.412576 1.821982 0.000000 4.011458 4.699544 2.708489 5.891991 2.132207 6.163100 2.638421 2.779754 3.658206 2.192338 4.640351 1.104348 6.498865 2.707636 7.860528 4.107196 8.728319 5.093496 8.506256 4.811101 10.043851 6.414500 9.852942 6.194067 10.552512 6.883846 2.461540 3.378509 3.103568 5.093300 4.475475 0.000000 4.509749 5.677046 2.503667 6.217958 2.126782 6.149933 2.673659 3.516303 4.381549 2.165415 4.830514 1.103223 6.696272 2.704583 8.162905 4.075158 8.960100 5.098676 8.943536 4.724091 10.345116 6.400344 10.331584 6.107475 10.967473 6.829863 3.702728 4.249442 2.559185 5.134796 4.351300 1.788505 0.000000 0.994721 2.137729 3.584161 3.962404 5.072028 5.874712 6.979368 1.995550 2.487666 3.253053 3.140853 4.532924 5.315840 6.382493 6.264326 7.205579 7.613804 8.529195 6.133841 6.971327 8.654493 9.489260 7.389760 8.122352 8.558132 9.310625 2.407462 3.490358 3.599217 2.768327 4.027576 4.655099 5.363940 0.000000 3.487564 0.992056 5.620571 2.186904 5.075222 4.169822 7.069881 3.229484 2.018726 4.574822 2.518341 5.355804 3.306367 6.163181 3.885077 6.417262 5.172529 7.643627 3.724554 5.817858 6.088158 8.257209 4.921121 6.608345 5.983701 7.798394 3.553620 2.499692 4.693876 2.941788 3.495356 5.499066 6.391144 2.902670 0.000000 2.023755 4.511322 0.996301 5.713983 4.398152 6.848542 5.844772 2.411531 3.852488 1.988884 4.320188 3.201216 6.798918 5.606705 8.095492 6.812992 9.287709 8.070369 8.353816 6.970818 10.535410 9.263607 9.724652 8.326649 10.732422 9.378448 2.803109 4.533235 2.500205 3.942155 4.553309 3.478413 3.477521 2.954929 5.367771 0.000000 8.048404 6.343248 9.158117 4.045782 6.664339 2.553295 8.329770 7.356412 5.919466 7.739207 5.087638 7.906340 2.666751 7.093754 2.170428 6.169651 1.094857 6.947972 3.441805 4.792505 2.187315 6.586382 3.924243 4.256411 3.447120 5.317861 7.977301 5.594399 7.215160 5.830055 4.838839 8.486446 8.598871 7.950457 5.641297 9.320943 0.000000 8.409570 7.945487 7.345408 7.906867 4.045565 6.623571 2.541653 6.970033 6.791046 6.387921 7.247269 5.007215 7.556335 2.659708 8.667848 2.170318 8.754199 1.095047 9.830284 3.440717 9.969124 2.188458 10.925111 3.923764 10.989211 3.448882 6.873642 5.850365 6.592146 8.151229 6.546830 5.016855 5.063533 8.902783 8.255803 8.207534 8.011998 0.000000 5.776404 3.956675 7.921349 2.417984 7.091476 4.019664 9.245992 5.796823 4.469819 6.815472 3.806319 7.677893 2.769081 8.126768 2.177302 7.953163 3.445763 9.137655 1.093482 6.890681 3.926606 9.372989 2.181253 7.205744 3.444056 8.488913 6.413790 4.872471 6.483935 3.974874 4.521739 8.096280 8.584121 5.242828 3.037071 7.618736 4.337270 9.988131 0.000000 5.715928 4.979316 5.688608 3.865385 2.468903 2.373992 4.044763 4.537348 3.719413 4.276805 3.425798 3.881981 3.382839 2.792873 4.663904 2.187177 4.991771 3.451941 5.864847 1.091626 6.369301 3.925026 7.073245 2.167850 7.289724 3.434991 5.058244 3.065923 3.926580 4.374155 2.582346 4.539070 4.415886 6.083327 4.995590 6.216250 4.394828 4.345849 6.016488 0.000000 9.959286 7.970515 11.406468 5.827029 9.079195 4.961627 10.714642 9.423363 7.912196 10.015098 7.141087 10.279000 4.665067 9.500198 3.443051 8.537166 2.173756 9.181289 3.928266 7.204646 1.095025 8.645541 3.444884 6.512399 2.180821 7.332648 9.986238 7.661489 9.527014 7.757203 7.116948 10.781745 11.036996 9.676088 7.095376 11.456602 2.523401 10.237219 5.021621 6.876466 0.000000 10.125936 9.204637 9.430174 8.610756 5.839755 6.850599 4.953486 8.705417 8.141199 8.282471 8.332714 7.093044 7.869090 4.661595 8.677541 3.443683 8.351734 2.173456 9.959826 3.928815 9.374752 1.095366 10.829734 3.445014 10.566975 2.182325 8.733177 7.140635 8.282788 9.329065 7.578232 7.240223 7.244725 10.506401 9.261005 10.223507 7.454309 2.524584 10.380915 5.020382 9.373705 0.000000 8.218260 6.225946 10.427277 4.829313 9.388746 5.848065 11.433977 8.250511 6.882562 9.308267 6.281483 10.094217 4.717122 10.287431 3.441643 9.898083 3.924706 10.928651 2.174079 8.737766 3.444493 10.916882 1.095118 8.728621 2.179828 9.876117 8.774404 7.140400 8.975338 6.467248 6.896179 10.466688 11.015942 7.593952 5.252093 10.106994 5.019340 11.843409 2.513429 8.005349 4.349013 11.833678 0.000000 7.988670 6.775363 8.163841 5.122178 4.845775 2.921836 5.842142 6.872460 5.792275 6.747272 5.313927 6.310779 4.007741 4.710444 4.666812 3.434530 4.245167 3.923653 6.062679 2.165376 5.396701 3.449187 6.915058 1.094739 6.635456 2.187221 7.350660 5.079035 6.327642 6.263428 4.569373 6.881233 6.770753 8.213918 6.491566 8.663561 3.274753 5.018355 6.625332 2.479756 5.523132 4.356734 7.979270 0.000000 10.020763 7.916594 11.931677 6.112044 10.207035 6.197740 12.056118 9.779277 8.285677 10.655110 7.595103 11.189555 5.411370 10.858069 3.923263 10.136749 3.438446 10.945323 3.440453 8.861907 2.180423 10.611023 2.179894 8.450415 1.095604 9.400303 10.307603 8.272527 10.241222 7.999209 7.914161 11.612765 12.056994 9.523965 6.937009 11.777687 4.354705 11.947629 4.349167 8.342823 2.511488 11.404192 2.509576 7.546820 0.000000 9.953137 8.723126 9.760501 7.481383 6.136431 5.406714 6.195436 8.665824 7.744517 8.423133 7.567333 7.595167 6.431938 5.412063 6.970105 3.924463 6.356217 3.439246 8.319445 3.442485 7.260005 2.181159 9.025589 2.180986 8.558088 1.096059 8.924984 6.838184 8.177972 8.567037 6.812709 7.969742 7.911283 10.220965 8.528341 10.409387 5.365966 4.356535 8.932239 4.338222 7.118185 2.512574 10.083733 2.523694 9.332835 0.000000 0.2148740 0.1322847 0.0856132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15810 LenP2D= 48066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1260.54777726786 -1260.48308368164 0.064693586228 -1260.84669686994 -0.363613188299 -1260.87551517237 -0.028818302432 -1260.99968943288 -0.124174260515 -1261.00463202721 -0.004942594329 -1261.00499192900 -0.000359901786 -1261.00510160870 -0.000109679701 -1261.00511488091 -0.000013272208 -1261.00512536479 -0.000010483882 -1261.00513334583 -0.000007981038 -1261.00512997625 0.000003369574 -1261.00513381728 -0.000003841029 -1261.00513396646 -0.000000149182 -1261.00513396868 -0.000000002216 -1261.00513396882 -0.000000000143 -1261.00513396870 0.000000000118 -1261.00513397 17 1.256336048342e+03 -7.608297579928e+03 2.761511926778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17004059e+00 1.54082861e+00 -7.30635470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006056819 0.019307128 0.014925504 -0.001696616 0.023785520 -0.007967441 -0.025308060 -0.001479697 0.005057862 -0.001058650 0.009682305 -0.014837016 0.014284486 0.007796402 -0.001235794 0.013445323 -0.032061875 0.055888138 -0.042151912 -0.057135547 0.000775214 0.006381218 -0.013088882 -0.000381278 -0.007513554 -0.008785540 0.001716845 -0.003146660 0.000480000 -0.012451903 -0.004486602 -0.011176826 0.003208105 -0.003480610 -0.001552532 0.002287805 -0.002585828 0.030206270 -0.044318200 0.036498498 0.039797620 0.000070231 -0.002096218 -0.005472682 0.008275211 -0.006789780 -0.006066023 -0.000822829 0.002477617 -0.003839201 0.008419495 -0.005512823 -0.008400967 -0.000528704 -0.008749739 0.001239535 -0.006612622 -0.003809164 0.013733824 -0.003862359 0.009133603 0.000599151 0.005890346 0.003051926 -0.009864981 0.002524649 -0.002281667 0.002878232 -0.009555138 0.006725092 0.012277279 0.001659129 0.009589225 0.005105809 -0.005785827 0.009891104 -0.002229679 0.004347996 0.005392696 -0.007856517 0.000693985 -0.000547726 -0.003783648 0.007666471 0.004919424 -0.000028903 -0.007620069 -0.004560541 -0.001773158 -0.000122843 -0.006934115 0.012616562 -0.005899914 -0.005116599 0.003170389 -0.002900545 0.004423129 0.006680255 -0.000007307 0.000177064 -0.002192375 -0.001914160 0.003910999 -0.000646729 -0.000871845 0.000506536 0.002295715 -0.000187032 -0.001005232 -0.000866742 0.001221799 -0.001887561 -0.000395756 -0.000606332 -0.000388859 -0.000522126 -0.000349402 0.005875718 -0.011347004 0.005147773 0.003236133 0.000483757 0.001616061 0.001496139 -0.003939685 0.001040640 -0.000333219 0.001011769 -0.003545513 -0.000201255 0.000451000 -0.000041990 0.002575276 0.001323099 -0.001606352 0.003708601 -0.000414544 0.001599153 0.057135547 0.012285062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.03341887854 -1261.03352789063 -0.000109012093 -1261.03352859601 -0.000000705378 -1261.03352808642 0.000000509592 -1261.03363700064 -0.000108914219 -1261.03364191949 -0.000004918851 -1261.03363840184 0.000003517654 -1261.03364281581 -0.000004413973 -1261.03364300305 -0.000000187239 -1261.03364300668 -0.000000003628 -1261.03364300672 -0.000000000044 -1261.03364300679 -0.000000000067 -1261.03364301 12 1.255058765289e+03 -7.510337027799e+03 2.713211309231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830105 -18.809341 -18.782198 -18.782006 -18.775071 -18.759146 -18.756089 -10.052316 -10.028735 -9.975031 -9.970899 -9.969164 -9.964896 -9.955936 -9.947976 -9.936329 -9.936066 -9.934523 -9.932977 -9.932515 -9.927086 -9.917618 -9.914577 -9.914045 -9.911427 -9.911097 -1.027902 -1.007471 -0.966252 -0.952076 -0.938364 -0.929607 -0.917551 -0.806052 -0.785601 -0.739112 -0.722374 -0.706219 -0.702166 -0.687627 -0.680944 -0.652428 -0.607012 -0.589752 -0.574034 -0.569044 -0.551958 -0.538015 -0.525791 -0.512727 -0.501360 -0.488698 -0.482374 -0.474630 -0.459226 -0.450193 -0.442760 -0.432854 -0.430794 -0.427828 -0.418607 -0.414519 -0.409962 -0.409185 -0.400254 -0.396758 -0.394737 -0.387429 -0.381079 -0.376807 -0.372264 -0.361889 -0.346598 -0.344791 -0.339672 -0.332348 -0.323176 -0.322034 -0.319117 -0.313892 -0.311053 -0.306000 -0.301429 -0.286918 -0.281652 -0.259835 -0.256989 -0.254544 -0.253136 -0.244258 -0.239098 -0.235408 -0.232887 -0.229235 -0.219295 -0.107204 -0.085948 -0.063327 -0.043274 -0.017169 -0.000164 0.003817 0.020015 0.047709 0.073231 0.076638 0.085498 0.086346 0.089167 0.097252 0.099301 0.104769 0.109804 0.113814 0.114823 0.120420 0.123058 0.124596 0.131229 0.134390 0.140758 0.145045 0.147538 0.148401 0.152928 0.158248 0.172608 0.176028 0.180910 0.183382 0.187404 0.194043 0.198996 0.210640 0.212212 0.219931 0.225316 0.235300 0.245433 0.246519 0.250434 0.253659 0.261200 0.262105 0.267144 0.271886 0.282259 0.282963 0.285391 0.293833 0.309319 0.309646 0.312344 0.317195 0.328303 0.332790 0.337201 0.339377 0.342705 0.348987 0.349579 0.358305 0.358828 0.363922 0.365314 0.373205 0.374491 0.376058 0.380853 0.383273 0.388503 0.390281 0.394021 0.397699 0.400294 0.405895 0.409544 0.415170 0.421767 0.429244 0.430445 0.437829 0.448821 0.454218 0.461408 0.464881 0.470419 0.483070 0.490310 0.503490 0.509044 0.520468 0.531356 0.539344 0.547379 0.558916 0.574503 0.582517 0.597022 0.602105 0.606944 0.614257 0.622985 0.625413 0.645460 0.662389 0.666884 0.675544 0.687099 0.698246 0.707931 0.715120 0.732314 0.743213 0.755983 0.767362 0.777151 0.799074 0.812114 0.825070 0.830985 0.837241 0.858371 0.869866 0.875970 0.881905 0.887197 0.896169 0.911421 0.918392 0.926778 0.935075 0.938882 0.946803 0.954213 0.973019 0.982917 0.988942 1.000599 1.009861 1.021853 1.029953 1.046009 1.063066 1.075783 1.092819 1.103018 1.115708 1.126748 1.141737 1.151060 1.158212 1.162763 1.173202 1.190732 1.216241 1.226936 1.245945 1.254277 1.257775 1.294705 1.312208 1.346020 1.395898 1.427631 1.471360 1.514740 1.657736 1.683755 1.698109 1.711247 1.748611 1.763870 1.794718 22.247845 22.279730 22.419776 22.458326 22.483766 22.506036 22.528753 22.562227 22.563755 22.573233 22.596693 22.621405 22.624673 22.637649 22.655319 22.669212 22.689021 22.747734 22.777847 41.485386 41.495995 41.504670 41.520710 41.536954 41.550901 41.560880 29.115950 29.115823 29.116462 29.118470 29.118320 29.116981 29.118117 15.956416 15.956172 15.958977 15.957349 15.958404 15.958509 15.957680 15.953783 15.956198 15.954582 15.954601 15.955768 15.955817 15.953465 15.956164 15.954550 15.955857 15.953781 15.955255 2.475443 2.475423 2.405531 2.683053 2.626324 2.798333 2.690134 1.513261 1.511431 1.704594 1.675657 1.674599 1.628675 1.718969 1.637123 1.740415 1.774977 1.649436 1.574453 1.549306 1.502999 1.597127 1.691577 1.469446 1.390751 1.353521 1.298353 1.396389 1.462909 1.682202 1.633708 1.459091 1.566271 1.522890 1.465936 1.742095 1.677586 1.675564 1.212128 1.403040 1.550504 1.999342 1.355606 1.315628 1.500433 1.671051 1.318327 1.212708 1.505233 1.754752 1.758798 1.258687 1.677005 1.798162 1.982174 2.090786 1.772686 2.265398 2.236644 2.221448 1.876056 1.713364 1.308736 2.257760 2.242148 1.352674 1.190104 2.407993 2.241007 1.808199 1.806740 1.391662 1.386641 1.890089 2.095735 1.927259 2.195992 1.994860 1.696577 1.494555 1.766043 1.473329 1.557391 1.455752 1.674274 1.379942 1.463934 1.361915 1.581546 1.397303 1.643171 1.548171 1.296305 1.479957 1.637194 1.673845 1.658838 1.722916 1.713457 1.935945 1.399733 1.895755 1.934404 1.757274 1.748358 1.261700 1.320851 1.344344 1.447307 1.673515 1.578076 1.870487 1.466538 1.895196 1.398695 1.317871 1.580545 1.779342 1.737683 1.617606 1.535685 1.454720 1.726172 1.670268 1.508944 1.608307 1.489244 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1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13230 0.85954 0.93631 0.92987 1.24471 1.03774 1.16604 0.48637 0.31340 0.39812 1.13233 0.85951 0.93953 0.92694 1.11261 1.24087 1.08784 0.35638 0.45026 0.37954 1.13234 0.85947 0.94279 0.93069 0.99657 1.14134 1.30156 0.30901 0.35849 0.49756 1.13237 0.85933 0.94350 0.91160 0.97204 1.23580 1.21176 0.17343 0.43975 0.44174 1.13239 0.85929 0.94619 0.90931 1.06708 1.09143 1.25821 0.28643 0.29766 0.46443 1.13250 0.85916 0.97135 0.87068 1.30207 1.03913 1.04132 0.45085 0.29287 0.29228 1.13253 0.85915 0.97554 0.86084 1.17803 1.16964 1.02746 0.31731 0.34340 0.38459 1.17445 0.81400 0.74377 0.56754 0.85389 0.76175 0.92993 0.11226 -0.01089 0.15601 1.17445 0.81406 0.74701 0.54420 0.91220 0.90307 0.73266 0.11357 0.16355 0.01503 1.17441 0.81402 0.74267 0.55386 0.74254 0.90402 0.91057 0.00427 0.12164 0.11659 1.17439 0.81410 0.74588 0.64352 0.72446 0.94676 0.92084 0.04088 0.20524 0.13403 1.17442 0.81410 0.75100 0.61857 0.69193 0.90400 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1.17445 0.81415 0.76083 0.52758 0.93569 0.83792 0.81716 0.09264 0.11412 0.14297 1.17445 0.81414 0.75927 0.52768 0.93590 0.91560 0.74036 0.14321 -0.02296 0.23912 0.51355 0.24652 0.51355 0.23114 0.51744 0.25884 0.50985 0.22870 0.50640 0.23488 0.51029 0.24972 0.50921 0.22658 0.46843 0.15151 0.47711 0.15469 0.47055 0.15280 0.51081 0.22582 0.51070 0.21964 0.51275 0.22456 0.51037 0.20117 0.51472 0.24740 0.51544 0.25202 0.51480 0.24899 0.51410 0.24242 0.51478 0.24765 0.51559 0.25440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.504389 -0.485818 -0.469826 -0.321298 -0.312417 -0.252208 -0.248496 -0.102714 -0.119795 -0.084586 -0.350104 -0.304398 0.208443 0.212270 0.230700 0.215744 -0.331751 -0.344298 -0.334871 -0.331019 -0.216586 -0.224077 -0.215465 -0.238885 -0.217510 -0.226761 0.239936 0.255316 0.223714 0.261456 0.258726 0.239995 0.264210 0.380057 0.368193 0.376647 0.263372 0.269657 0.262692 0.288457 0.237876 0.232539 0.236210 0.243481 0.237570 0.230012 0.00000 2.49771330e+00 1.49717362e+00 -9.11161017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3486 3.8054 -2.3159 7.7556 -150.6312 -143.8323 -152.9549 -5.2258 1.3418 -7.7889 -1.4917 5.3072 -3.8154 -5.2258 1.3418 -7.7889 256.0175 54.9540 -23.1858 94.8167 76.7168 -46.0954 18.4080 37.2413 -40.9567 -49.4114 -7517.8938 -6273.2319 -1643.8808 -828.9045 351.4295 -1151.7610 1029.4637 245.6225 1287.2750 -2278.0647 -1510.2864 -1273.0704 281.9224 61.6636 -259.1320 0 -1261.033643 8.402E-9 2.454E-5 -1.10906,3.9457468,-2.8366868,-3.8852433,0.9976184,-5.7908387 C01 [X(C19H20O7)] 2.4977133 1.4971736 -0.911161 @ 0.000050650 -0.000044887 -0.000018785 -0.000005090 -0.000013608 0.000025126 0.000046636 -0.000021472 0.000010859 0.000006947 0.000035424 0.000045017 0.000037639 -0.000002695 0.000061732 -0.000000671 0.000091226 -0.000046062 0.000019495 0.000013714 0.000026083 -0.000044180 0.000057352 -0.000070962 -0.000004611 0.000013771 0.000026949 -0.000071339 0.000005310 0.000048518 0.000009878 -0.000008911 0.000004749 -0.000065600 -0.000004361 -0.000055288 -0.000003540 -0.000033333 0.000013354 -0.000027016 -0.000022002 -0.000079187 0.000037897 -0.000033291 0.000013333 -0.000005804 0.000014106 0.000045239 -0.000017575 0.000004306 -0.000000854 0.000003179 -0.000010766 0.000003258 -0.000018915 0.000030253 -0.000023243 -0.000020484 -0.000000054 0.000017682 0.000004150 -0.000003843 0.000005362 0.000004245 0.000006182 -0.000000736 0.000014473 -0.000010314 -0.000001224 -0.000017417 0.000006725 0.000001908 -0.000008194 0.000000915 -0.000007044 -0.000008443 -0.000019614 0.000001002 -0.000018674 0.000010717 0.000008554 0.000015371 -0.000003812 -0.000006370 -0.000004173 0.000022627 0.000005278 0.000021642 -0.000004401 -0.000047946 0.000001606 -0.000011298 0.000001484 0.000021723 0.000003837 -0.000003884 0.000014357 0.000009743 0.000006033 -0.000011294 -0.000005133 0.000030147 -0.000003986 -0.000004244 0.000003816 0.000024649 -0.000014785 -0.000008837 0.000004542 -0.000004188 -0.000006305 -0.000008949 -0.000000356 -0.000004151 0.000002210 -0.000011389 0.000001662 0.000031940 -0.000028637 -0.000012109 0.000000571 -0.000002740 -0.000003267 -0.000001382 -0.000003126 0.000005190 -0.000000186 -0.000000805 -0.000004575 -0.000012642 0.000004162 -0.000010200 0.000003221 -0.000004190 -0.000000675 0.000003144 -0.000002118 -0.000000631 340.19909999999976 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000220200 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17209.inp" -scrdir="/scratch/" chk=000220200-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220200 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000531 0.000081 0.071678 0.025500 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.233104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2281.0333776599 300 704 300 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677724 0.000000 2.629046 4.768141 0.000000 4.148181 2.721590 5.825976 0.000000 4.471582 4.579341 3.670582 4.737715 0.000000 5.778998 4.577952 6.640268 2.336161 4.350798 0.000000 6.356932 6.513083 4.940430 6.965389 2.328530 6.308172 0.000000 1.476056 2.366535 2.441852 3.819475 3.122405 5.025581 4.992018 0.000000 2.449928 1.480986 3.861294 2.451708 3.190581 3.749670 5.288992 1.543614 0.000000 2.392052 3.819047 1.465990 4.584608 2.442762 5.232410 4.206090 1.545938 2.639446 0.000000 3.013220 2.473805 4.365022 1.494976 3.622231 2.797754 5.930717 2.572084 1.539350 3.124897 0.000000 3.778265 4.635919 2.360357 5.356664 1.487601 5.478073 2.699138 2.585522 3.368060 1.529820 4.015232 0.000000 5.415902 3.909215 6.762942 1.407399 4.966652 1.254540 7.053749 4.873849 3.455577 5.409353 2.487940 5.904541 0.000000 5.811786 5.718654 4.783787 5.843241 1.409515 5.058305 1.255337 4.414402 4.421088 3.737774 4.896618 2.435346 5.838235 0.000000 6.537022 4.714706 8.140013 2.401329 6.382749 2.440339 8.386904 6.121691 4.641494 6.816068 3.794618 7.336339 1.488907 7.171429 0.000000 6.741273 6.191076 6.058166 5.810719 2.415565 4.508644 2.440849 5.348286 4.943781 4.851906 5.179691 3.768654 5.453006 1.488645 6.648514 0.000000 7.833779 5.983651 9.237749 3.704660 7.062067 2.890898 8.871223 7.288294 5.799137 7.855975 4.973426 8.189903 2.492179 7.637565 1.420081 6.854297 0.000000 8.079326 7.438876 7.264848 7.107858 3.714420 5.656302 2.885050 6.654410 6.270674 6.150599 6.570659 4.922468 6.633636 2.488897 7.702518 1.420951 7.721635 0.000000 6.592323 4.667115 8.557039 2.776876 7.285166 3.710987 9.362574 6.432382 4.999781 7.346455 4.266645 8.056822 2.546860 8.191453 1.419871 7.818530 2.458349 8.913235 0.000000 6.595589 5.786117 6.347376 4.850010 2.802185 3.217270 3.712846 5.313386 4.571856 4.987831 4.469222 4.286846 4.260255 2.548569 5.398174 1.418335 5.516577 2.458024 6.650215 0.000000 8.974099 6.984061 10.541489 4.850513 8.433161 4.298685 10.202836 8.512234 7.000116 9.179381 6.224044 9.548237 3.793785 8.981385 2.450538 8.153147 1.409182 8.933477 2.833243 6.829179 0.000000 9.108461 8.205279 8.500299 7.544983 4.865753 5.799221 4.292881 7.708108 7.107623 7.300642 7.248338 6.188462 6.827624 3.791345 7.702563 2.451018 7.462624 1.409029 8.987194 2.833450 8.560878 0.000000 7.916713 5.898732 9.952431 4.186414 8.621193 4.886509 10.632881 7.794386 6.355870 8.748946 5.676664 9.435423 3.829375 9.456717 2.448984 8.977951 2.829602 9.980045 1.410345 7.772218 2.452672 9.915917 0.000000 7.826751 6.747705 7.733783 5.476476 4.212714 3.468471 4.886658 6.589097 5.670086 6.355232 5.421885 5.697832 4.562489 3.830590 5.404077 2.448107 5.153096 2.828967 6.754834 1.411098 6.338842 2.452160 7.695253 0.000000 9.011879 6.948706 10.863572 5.043675 9.130621 5.123357 11.013810 8.734895 7.238900 9.576276 6.519289 10.108154 4.315835 9.810034 2.827660 9.127015 2.446412 9.990570 2.449022 7.851067 1.415654 9.727102 1.415372 7.518063 0.000000 8.999233 7.901944 8.706889 6.831194 5.066359 4.862456 5.121294 7.681719 6.851935 7.389690 6.757334 6.514716 5.917523 4.316108 6.652418 2.828404 6.255791 2.447260 7.990595 2.449956 7.310749 1.416640 8.838259 1.414765 8.540742 0.000000 2.119312 2.599288 2.769529 4.587815 3.395725 5.759276 4.852682 1.110365 2.158836 2.180047 3.506339 2.730136 5.601080 4.473799 6.774424 5.504443 7.906438 6.686837 7.044495 5.677130 9.090400 7.802323 8.354263 6.959666 9.289709 7.922568 0.000000 3.413340 2.132818 4.330323 2.841036 2.657103 3.521213 4.584539 2.190249 1.105962 2.991646 2.181140 3.193853 3.452689 3.669068 4.640921 4.059047 5.609623 5.318146 5.203964 3.756100 6.838407 6.131625 6.511337 4.843649 7.227898 5.932876 2.458127 0.000000 2.751161 4.109862 2.119419 4.196083 2.620145 4.667235 4.618976 2.190908 2.820709 1.110493 2.710796 2.175885 4.920972 3.960840 6.360795 4.859790 7.365614 6.221271 6.961754 4.759398 8.709139 7.258438 8.371553 6.056196 9.153979 7.190015 3.097283 3.253767 0.000000 2.610855 2.822693 4.188811 2.074723 4.333097 3.629769 6.640632 2.729464 2.191712 3.226487 1.102044 4.428246 3.213482 5.688427 4.366813 6.105161 5.623015 7.517009 4.608990 5.439451 6.797645 8.240746 5.987951 6.407915 6.953259 7.759081 3.770862 3.096175 2.700032 0.000000 3.687055 3.429129 4.385886 2.131156 3.046177 2.323796 5.350768 3.018530 2.200893 3.052251 1.102172 3.677251 2.536262 4.249539 4.002197 4.428967 4.956704 5.829953 4.776231 3.661747 6.306536 6.484733 6.166134 4.638989 6.820430 5.985588 3.954475 2.448330 2.412576 1.821982 0.000000 4.011458 4.699544 2.708489 5.891991 2.132208 6.163099 2.638421 2.779755 3.658206 2.192338 4.640352 1.104348 6.498865 2.707637 7.860527 4.107197 8.728319 5.093496 8.506257 4.811102 10.043851 6.414500 9.852942 6.194067 10.552512 6.883847 2.461539 3.378509 3.103567 5.093301 4.475475 0.000000 4.509749 5.677046 2.503667 6.217958 2.126783 6.149932 2.673659 3.516303 4.381549 2.165416 4.830514 1.103223 6.696272 2.704583 8.162904 4.075158 8.960100 5.098676 8.943536 4.724092 10.345116 6.400343 10.331584 6.107475 10.967473 6.829863 3.702728 4.249442 2.559185 5.134796 4.351299 1.788506 0.000000 0.994721 2.137729 3.584161 3.962404 5.072028 5.874712 6.979368 1.995550 2.487666 3.253053 3.140853 4.532924 5.315839 6.382493 6.264326 7.205579 7.613804 8.529195 6.133841 6.971328 8.654493 9.489260 7.389760 8.122353 8.558132 9.310625 2.407463 3.490358 3.599218 2.768327 4.027576 4.655099 5.363940 0.000000 3.487564 0.992056 5.620571 2.186903 5.075221 4.169821 7.069881 3.229484 2.018726 4.574822 2.518340 5.355803 3.306366 6.163181 3.885077 6.417262 5.172528 7.643626 3.724554 5.817858 6.088157 8.257208 4.921121 6.608345 5.983701 7.798394 3.553620 2.499691 4.693876 2.941787 3.495355 5.499066 6.391143 2.902670 0.000000 2.023754 4.511321 0.996300 5.713984 4.398152 6.848541 5.844772 2.411530 3.852487 1.988883 4.320188 3.201216 6.798918 5.606705 8.095492 6.812992 9.287708 8.070368 8.353817 6.970818 10.535410 9.263606 9.724652 8.326649 10.732422 9.378448 2.803109 4.533235 2.500205 3.942155 4.553308 3.478412 3.477521 2.954929 5.367770 0.000000 8.048404 6.343247 9.158118 4.045782 6.664339 2.553295 8.329770 7.356412 5.919467 7.739207 5.087638 7.906340 2.666751 7.093754 2.170429 6.169650 1.094858 6.947972 3.441805 4.792505 2.187315 6.586381 3.924243 4.256411 3.447120 5.317861 7.977301 5.594399 7.215160 5.830055 4.838839 8.486446 8.598870 7.950457 5.641297 9.320943 0.000000 8.409570 7.945486 7.345408 7.906867 4.045564 6.623570 2.541653 6.970033 6.791046 6.387921 7.247269 5.007215 7.556335 2.659708 8.667848 2.170318 8.754199 1.095047 9.830284 3.440716 9.969124 2.188458 10.925111 3.923764 10.989211 3.448883 6.873642 5.850365 6.592145 8.151229 6.546830 5.016856 5.063533 8.902783 8.255803 8.207533 8.011998 0.000000 5.776405 3.956675 7.921350 2.417985 7.091477 4.019664 9.245992 5.796823 4.469819 6.815472 3.806319 7.677894 2.769082 8.126768 2.177302 7.953163 3.445763 9.137655 1.093482 6.890682 3.926605 9.372990 2.181253 7.205744 3.444056 8.488913 6.413791 4.872471 6.483936 3.974874 4.521739 8.096281 8.584121 5.242829 3.037072 7.618737 4.337271 9.988131 0.000000 5.715928 4.979315 5.688608 3.865385 2.468903 2.373992 4.044762 4.537348 3.719414 4.276805 3.425798 3.881981 3.382839 2.792873 4.663904 2.187176 4.991771 3.451941 5.864847 1.091626 6.369301 3.925025 7.073246 2.167849 7.289724 3.434991 5.058244 3.065923 3.926580 4.374156 2.582346 4.539071 4.415886 6.083327 4.995589 6.216250 4.394827 4.345849 6.016489 0.000000 9.959286 7.970514 11.406468 5.827029 9.079195 4.961627 10.714641 9.423362 7.912196 10.015097 7.141086 10.278999 4.665067 9.500198 3.443051 8.537165 2.173756 9.181288 3.928266 7.204645 1.095025 8.645540 3.444884 6.512398 2.180821 7.332647 9.986237 7.661489 9.527014 7.757202 7.116948 10.781745 11.036996 9.676088 7.095376 11.456601 2.523401 10.237218 5.021620 6.876466 0.000000 10.125936 9.204636 9.430174 8.610756 5.839755 6.850599 4.953486 8.705417 8.141200 8.282471 8.332714 7.093045 7.869089 4.661595 8.677541 3.443683 8.351734 2.173457 9.959826 3.928814 9.374751 1.095366 10.829734 3.445014 10.566975 2.182324 8.733176 7.140635 8.282787 9.329066 7.578232 7.240223 7.244725 10.506401 9.261005 10.223506 7.454309 2.524585 10.380915 5.020382 9.373704 0.000000 8.218260 6.225946 10.427277 4.829312 9.388746 5.848065 11.433977 8.250511 6.882561 9.308266 6.281483 10.094217 4.717121 10.287431 3.441643 9.898083 3.924705 10.928651 2.174079 8.737766 3.444492 10.916882 1.095118 8.728621 2.179828 9.876116 8.774404 7.140400 8.975338 6.467248 6.896179 10.466688 11.015942 7.593951 5.252093 10.106994 5.019340 11.843409 2.513428 8.005348 4.349012 11.833677 0.000000 7.988671 6.775363 8.163841 5.122178 4.845775 2.921836 5.842142 6.872460 5.792276 6.747272 5.313928 6.310779 4.007741 4.710445 4.666812 3.434530 4.245167 3.923653 6.062679 2.165376 5.396701 3.449187 6.915058 1.094739 6.635456 2.187221 7.350661 5.079035 6.327642 6.263428 4.569373 6.881234 6.770753 8.213919 6.491567 8.663561 3.274752 5.018356 6.625333 2.479756 5.523132 4.356734 7.979269 0.000000 10.020763 7.916594 11.931676 6.112043 10.207035 6.197740 12.056117 9.779277 8.285677 10.655109 7.595102 11.189555 5.411369 10.858068 3.923263 10.136748 3.438446 10.945322 3.440452 8.861907 2.180423 10.611022 2.179894 8.450415 1.095604 9.400303 10.307603 8.272526 10.241221 7.999209 7.914161 11.612765 12.056994 9.523965 6.937008 11.777686 4.354705 11.947629 4.349167 8.342823 2.511487 11.404191 2.509576 7.546820 0.000000 9.953137 8.723126 9.760502 7.481383 6.136431 5.406714 6.195436 8.665824 7.744518 8.423133 7.567333 7.595168 6.431938 5.412063 6.970105 3.924463 6.356217 3.439247 8.319445 3.442485 7.260004 2.181160 9.025590 2.180986 8.558088 1.096059 8.924984 6.838184 8.177972 8.567037 6.812709 7.969742 7.911283 10.220965 8.528341 10.409386 5.365965 4.356536 8.932239 4.338222 7.118185 2.512574 10.083733 2.523694 9.332835 0.000000 C19H20O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,11,12,15,16,9,10,8,13,14,2,3,1,6,7,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,19.3,23.1,24.1/rA:46OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s4s6;s5s7;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2148740 0.1322848 0.0856132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15810 LenP2D= 48066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1260.58635182073 -1260.43118380147 0.155168019265 -1260.84073398944 -0.409550187971 -1260.86883353916 -0.028099549725 -1261.02506777205 -0.156234232885 -1261.03274578168 -0.007678009630 -1261.03333288207 -0.000587100390 -1261.03352075023 -0.000187868164 -1261.03355771981 -0.000036969576 -1261.03365990188 -0.000102182076 -1261.03366655167 -0.000006649784 -1261.03366277563 0.000003776039 -1261.03366716474 -0.000004389114 -1261.03366736174 -0.000000197001 -1261.03366736626 -0.000000004518 -1261.03366736647 -0.000000000210 -1261.03366736649 -0.000000000021 -1261.03366736654 -0.000000000053 -1261.03366737 18 1.255058566229e+03 -7.510336818322e+03 2.713211207067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.29D+02 9.01D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.12D+02 2.85D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 8.20D-01 7.39D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 4.10D-04 1.67D-03. 103 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 7.10D-08 1.82D-05. 13 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 5.87D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.77D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 671 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.220 22.880 275.571 4.568 -1.319 124.030 517.282 31.463 503.520 3.397 -13.166 217.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7789S Wed Dec 6 07:32:50 2017 -18.83012 -18.80935 -18.78218 -18.78201 -18.77508 -18.75915 -18.75609 -10.05231 -10.02874 -9.97504 -9.97090 -9.96917 -9.96489 -9.95593 -9.94798 -9.93632 -9.93607 -9.93452 -9.93297 -9.93251 -9.92709 -9.91762 -9.91458 -9.91405 -9.91143 -9.91110 -1.02790 -1.00747 -0.96625 -0.95207 -0.93837 -0.92961 -0.91755 -0.80605 -0.78560 -0.73911 -0.72237 -0.70622 -0.70217 -0.68763 -0.68095 -0.65243 -0.60701 -0.58975 -0.57403 -0.56905 -0.55196 -0.53802 -0.52579 -0.51273 -0.50136 -0.48870 -0.48238 -0.47464 -0.45922 -0.45019 -0.44276 -0.43285 -0.43079 -0.42783 -0.41861 -0.41452 -0.40996 -0.40919 -0.40026 -0.39676 -0.39474 -0.38743 -0.38108 -0.37681 -0.37227 -0.36189 -0.34660 -0.34478 -0.33967 -0.33235 -0.32318 -0.32204 -0.31912 -0.31389 -0.31106 -0.30600 -0.30143 -0.28692 -0.28165 -0.25984 -0.25699 -0.25455 -0.25314 -0.24426 -0.23910 -0.23541 -0.23289 -0.22924 -0.21929 -0.10721 -0.08595 -0.06333 -0.04328 -0.01717 -0.00018 0.00381 0.02001 0.04771 0.07323 0.07664 0.08550 0.08634 0.08916 0.09725 0.09930 0.10476 0.10980 0.11381 0.11482 0.12042 0.12305 0.12459 0.13122 0.13438 0.14075 0.14504 0.14752 0.14839 0.15293 0.15824 0.17260 0.17604 0.18091 0.18337 0.18740 0.19403 0.19899 0.21063 0.21219 0.21992 0.22530 0.23529 0.24541 0.24653 0.25042 0.25367 0.26119 0.26209 0.26715 0.27191 0.28227 0.28294 0.28539 0.29382 0.30930 0.30963 0.31229 0.31717 0.32830 0.33277 0.33720 0.33937 0.34270 0.34898 0.34957 0.35830 0.35883 0.36391 0.36532 0.37320 0.37450 0.37606 0.38087 0.38325 0.38848 0.39028 0.39401 0.39769 0.40029 0.40590 0.40956 0.41514 0.42177 0.42925 0.43044 0.43782 0.44881 0.45424 0.46142 0.46486 0.47042 0.48309 0.49033 0.50348 0.50905 0.52051 0.53134 0.53934 0.54738 0.55890 0.57452 0.58253 0.59703 0.60212 0.60694 0.61426 0.62300 0.62544 0.64544 0.66242 0.66691 0.67554 0.68708 0.69826 0.70792 0.71513 0.73232 0.74319 0.75598 0.76738 0.77715 0.79908 0.81211 0.82509 0.83098 0.83723 0.85837 0.86988 0.87597 0.88190 0.88720 0.89616 0.91143 0.91839 0.92676 0.93506 0.93888 0.94682 0.95421 0.97300 0.98291 0.98893 1.00060 1.00986 1.02185 1.02994 1.04599 1.06306 1.07577 1.09280 1.10300 1.11569 1.12672 1.14174 1.15104 1.15819 1.16277 1.17318 1.19069 1.21624 1.22695 1.24594 1.25427 1.25773 1.29467 1.31218 1.34602 1.39591 1.42763 1.47136 1.51476 1.65775 1.68377 1.69810 1.71126 1.74859 1.76385 1.79470 22.24785 22.27973 22.41977 22.45833 22.48376 22.50604 22.52875 22.56222 22.56376 22.57323 22.59669 22.62141 22.62467 22.63765 22.65532 22.66921 22.68902 22.74773 22.77784 41.48538 41.49599 41.50466 41.52070 41.53696 41.55091 41.56088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.504386 -0.485816 -0.469791 -0.321256 -0.312429 -0.252283 -0.248494 -0.103070 -0.119752 -0.084470 -0.350323 -0.304356 0.208553 0.212262 0.230694 0.215618 -0.331938 -0.344307 -0.334713 -0.330738 -0.216535 -0.224041 -0.215415 -0.238978 -0.217571 -0.226779 0.240061 0.255386 0.223679 0.261500 0.258781 0.239964 0.264206 0.380067 0.368198 0.376659 0.263436 0.269656 0.262632 0.288374 0.237859 0.232530 0.236192 0.243508 0.237602 0.230027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.124319 -0.117618 -0.093131 -0.321256 -0.312429 -0.252283 -0.248494 0.136991 0.135633 0.139209 0.169958 0.199813 0.208553 0.212262 0.230694 0.215618 -0.068502 -0.074651 -0.072082 -0.042364 0.021324 0.008489 0.020777 0.004530 0.020031 0.003248 0.00000 2.99898920e+00 4.66684523e-01 3.16747892e-01 2.91220280e+02 2.28795841e+01 2.75570730e+02 4.56757514e+00 -1.31896611e+00 1.24029982e+02 -7.0726 -1.2765 -0.0007 -0.0005 -0.0004 4.3969 10.1099 19.0173 30.1024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1033 18.9218 30.0688 35.9399 42.1382 50.1706 63.3412 73.8714 77.3747 94.4678 107.0531 124.4210 156.7569 170.3049 175.4284 207.1821 220.8714 236.0276 262.7172 283.6280 305.9184 317.0484 348.0633 372.0002 402.7950 405.0247 410.4701 421.5517 433.3272 443.8072 451.5676 475.2752 509.5486 512.0091 522.4726 532.8170 547.1901 613.0796 613.6450 656.0588 662.6808 676.8630 679.9615 681.7689 700.3996 706.6236 770.1113 795.4226 795.8315 797.3454 833.1747 864.2064 869.1321 873.2097 912.0704 925.2614 937.3775 955.4714 961.0002 986.8045 990.5213 990.8846 996.1102 1002.1800 1010.2237 1010.7460 1014.3397 1016.6615 1021.2541 1041.6560 1050.5438 1067.8560 1077.4746 1083.7808 1087.8977 1089.2176 1100.6610 1170.5399 1175.2324 1176.1707 1180.7836 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