Gaussian 09 GINC-KIMIK2020 CBGUSER 000260424 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2109999999998 0 1 AuxInfo=1/0/N:25,24,22,23,20,21,11,12,15,16,10,14,7,19,8,13,9,17,18,6,4,2,5,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OO1OO1O1CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s7;s9;s8;s8;s4s10;s13;s11;s12;s3s15s16;s5s14;s18;s19;s19;s20;s21;s22s23;s3;s6;s7;s7;s10;s10;s11;s12;s14;s14;s15;s16;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18528.inp" -scrdir="/scratch/" chk=000260424.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260424 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 6 37 9 17 25 13 18 7 8 26 9 27 28 11 12 10 13 29 30 15 31 16 32 14 18 33 34 17 35 17 36 19 20 21 22 38 23 39 24 40 24 41 42 43 44 45 1.4258 0.995 1.2151 1.378 1.4498 1.206 1.2143 1.5489 1.5144 1.117 1.5115 1.1043 1.1138 1.4057 1.4004 1.5034 1.5152 1.1286 1.1117 1.3895 1.0937 1.3965 1.09 1.5122 1.5101 1.1132 1.1253 1.4102 1.0874 1.4009 1.0849 1.493 1.4028 1.4032 1.3964 1.091 1.3976 1.0969 1.4 1.0891 1.398 1.0895 1.0899 1.0973 1.0933 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 1 1 1 7 7 8 6 6 6 9 9 27 6 6 11 2 2 7 9 9 9 13 13 29 8 8 15 8 8 16 4 4 10 13 13 13 18 18 33 11 11 17 12 12 17 3 3 15 5 5 14 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 3 3 3 43 43 44 1 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 37 25 7 8 26 8 26 26 9 27 28 27 28 28 11 12 12 7 10 10 13 29 30 29 30 30 15 31 31 16 32 32 10 14 14 18 33 34 33 34 34 17 35 35 17 36 36 15 16 16 14 19 19 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 43 44 45 44 45 45 110.7727 117.6747 109.3759 111.9195 102.3236 111.0229 110.7869 111.1044 110.6819 110.2597 108.3689 112.8261 108.94 105.5397 120.4836 119.8186 119.6968 121.0996 122.7846 116.106 114.702 108.6772 111.231 107.5672 109.221 104.9188 120.6026 119.4002 119.9971 120.8557 120.1722 118.9711 121.6116 121.9559 116.4325 114.6147 109.1678 108.2793 111.0581 108.8374 104.3442 118.5642 121.6986 119.7371 118.3251 120.1045 121.563 112.7167 125.463 121.8198 121.9811 121.9186 116.0825 121.6452 118.4766 119.8711 119.983 120.2666 119.7484 119.9606 119.9429 120.0965 120.0499 119.9559 119.9942 120.0479 119.7655 120.1864 120.0809 119.8986 120.0205 101.8595 110.1976 110.1742 110.9971 111.1182 112.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 25 25 17 17 17 1 1 1 8 8 8 26 26 26 1 1 7 7 26 26 6 6 27 27 28 28 6 6 12 12 6 6 11 11 2 2 2 7 7 7 9 9 29 29 30 30 8 8 31 31 8 8 32 32 4 4 4 10 10 10 13 13 33 33 34 34 11 11 35 35 12 12 36 36 5 5 14 14 18 18 21 21 18 18 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 17 17 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 8 26 15 16 43 44 45 9 27 28 9 27 28 9 27 28 11 12 11 12 11 12 2 10 2 10 2 10 15 31 15 31 16 32 16 32 13 29 30 13 29 30 4 14 4 14 4 14 17 35 17 35 17 36 17 36 18 33 34 18 33 34 5 19 5 19 5 19 3 16 3 16 3 15 3 15 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -51.1649 72.3 -168.675 -174.1886 5.5427 176.8332 -65.3026 58.8397 73.0873 -161.3673 -46.3134 -50.9058 74.6395 -170.3066 -174.8575 -49.3122 65.7418 -0.5202 179.8339 122.0115 -57.6343 -114.2179 66.1362 -56.0874 122.8043 179.8243 -1.284 62.9688 -118.1395 -176.305 3.5955 3.3414 -176.7582 176.3234 -3.3023 -3.3253 177.049 -11.801 108.6093 -136.3745 169.3278 -70.262 44.7543 -119.2705 60.7984 119.7078 -60.2233 6.3568 -173.5743 -0.4105 179.4933 179.6897 -0.4066 0.3674 -178.6603 179.9976 0.9699 -118.1607 7.1269 120.1465 61.7702 -172.9422 -59.9226 -13.2452 168.263 -137.5363 43.9719 108.1423 -70.3495 177.1083 -2.6342 -2.7974 177.4601 -177.0564 2.6519 1.9564 -178.3353 143.8887 -35.1385 -37.6185 143.3543 -179.4619 0.0209 -0.4481 179.0347 179.9716 -0.0088 0.9267 -179.0537 -0.2469 179.7815 -179.7324 0.2959 -0.7103 179.415 179.2701 -0.6047 0.4655 -179.6439 -179.5629 0.3278 0.0145 -179.876 179.8887 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 18145 NPrTT= 93250 LenC2= 15999 LenP2D= 50185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.92D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00312 0.00496 0.00651 0.00672 0.00710 0.00981 0.01035 0.01397 0.01514 0.01708 0.01909 0.01948 0.02024 0.02041 0.02045 0.02066 0.02089 0.02097 0.02099 0.02107 0.02109 0.02114 0.02117 0.02120 0.02135 0.02158 0.02263 0.02680 0.03016 0.03469 0.03808 0.04513 0.04722 0.05090 0.05781 0.06104 0.06221 0.06665 0.07947 0.08355 0.08941 0.09919 0.10423 0.10593 0.10817 0.13116 0.13525 0.14469 0.15678 0.15854 0.15990 0.15997 0.16000 0.16001 0.16001 0.16007 0.16010 0.16034 0.16078 0.16191 0.16312 0.18412 0.21573 0.21996 0.22002 0.22034 0.22729 0.22961 0.23406 0.23639 0.23923 0.24335 0.24647 0.24991 0.25076 0.25193 0.25444 0.26891 0.27767 0.28784 0.29909 0.30458 0.30594 0.30904 0.31081 0.31166 0.31704 0.31893 0.32170 0.32340 0.32506 0.32863 0.33178 0.33978 0.34046 0.34131 0.34357 0.34399 0.34631 0.34803 0.34838 0.34866 0.34927 0.35003 0.35127 0.35399 0.36029 0.38445 0.39709 0.41073 0.41372 0.41679 0.41912 0.43641 0.44846 0.45195 0.45404 0.45651 0.45810 0.45890 0.46598 0.47878 0.48885 0.51211 0.67261 0.82914 0.97620 1.00829 RFO step: Lambda=-1.49488957D-08. 1 2 0.00102448 0.00000044 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.75810 1.89100 2.39988 2.65835 2.77001 2.37848 2.39567 2.97185 2.90414 2.08934 2.88428 2.08414 2.09257 2.67829 2.67493 2.87908 2.88502 2.10617 2.09009 2.65946 2.06745 2.66904 2.07497 2.88126 2.91039 2.08838 2.09870 2.67524 2.06824 2.67656 2.06706 2.83267 2.68726 2.68905 2.66537 2.06857 2.66125 2.06851 2.67367 2.06979 2.67653 2.06955 2.07078 2.07872 2.09266 2.09225 1.87228 2.04722 1.92146 1.97367 1.83087 1.93812 1.87592 1.91846 1.92694 1.93105 1.87482 1.93515 1.90087 1.89344 2.11199 2.10487 2.06613 2.08988 2.14786 2.04454 2.04189 1.85586 1.91133 1.86921 1.90394 1.87402 2.11035 2.07556 2.09723 2.11998 2.09437 2.06883 2.10419 2.11417 2.06481 2.01681 1.88385 1.86943 1.91954 1.88325 1.88672 2.09349 2.11674 2.07290 2.08026 2.08613 2.11664 2.01569 2.17277 2.09471 2.11966 2.10980 2.05369 2.13637 2.06505 2.08172 2.09964 2.10334 2.08020 2.09942 2.07197 2.11166 2.09539 2.09327 2.09452 2.09639 2.09008 2.09670 2.09377 2.09370 2.09571 1.83589 1.94193 1.94170 1.91271 1.91603 1.91412 -0.76347 1.41573 -2.77692 3.14049 -0.00719 3.13620 -1.07728 1.06266 1.16369 -2.97062 -0.90680 -1.03576 1.11312 -3.10624 -3.13470 -0.98582 1.07800 -0.08695 3.07637 2.08319 -1.03668 -2.12648 1.03683 -0.90252 2.19487 -3.04902 0.04838 1.15200 -2.03379 -3.07831 0.07310 0.04203 -3.08974 3.07911 -0.06022 -0.04132 3.10254 -0.16818 1.91824 -2.34528 3.01920 -1.17756 0.84210 -2.13782 0.99760 2.06608 -1.08169 0.04299 -3.10477 -0.00231 3.12760 3.12934 -0.02394 0.00073 -3.12226 3.14009 0.01711 -2.18348 -0.02685 2.00103 0.96432 3.12095 -1.13435 -0.00577 -3.13837 -2.14354 1.00705 2.08536 -1.04724 3.09644 -0.03935 -0.03376 3.11364 -3.09526 0.03998 0.02739 -3.12056 3.02138 -0.13046 -0.12915 3.00219 3.14145 -0.00319 0.01020 -3.13443 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0.00001 -0.00003 0.00003 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00008 0.00000 -0.00012 0.00007 0.00012 0.00001 -0.00002 0.00009 -0.00007 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00004 -0.00008 0.00003 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00006 -0.00004 0.00009 -0.00006 -0.00004 0.00008 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00041 -0.00038 -0.00044 0.00010 0.00021 0.00006 0.00006 0.00005 0.00025 0.00031 0.00032 0.00026 0.00033 0.00033 0.00012 0.00019 0.00020 0.00019 0.00007 0.00013 0.00001 0.00033 0.00021 0.00008 0.00006 -0.00003 -0.00006 -0.00002 -0.00005 -0.00011 -0.00004 0.00000 0.00008 0.00007 -0.00001 -0.00005 -0.00013 -0.00023 -0.00023 -0.00030 -0.00020 -0.00020 -0.00027 -0.00027 -0.00022 -0.00021 -0.00016 -0.00020 -0.00014 0.00005 0.00006 -0.00003 -0.00001 0.00004 -0.00007 0.00012 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00006 0.00064 0.00057 0.00059 0.00052 0.00060 0.00053 0.00005 -0.00006 0.00003 -0.00007 -0.00010 0.00001 0.00001 0.00013 -0.00003 -0.00012 0.00004 -0.00006 -0.00010 -0.00004 0.00000 0.00006 0.00004 0.00001 -0.00005 -0.00008 0.00005 0.00006 -0.00002 0.00000 0.00005 0.00003 0.00009 0.00007 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 0.00001 -0.00009 0.00001 -0.00015 0.00010 0.00011 0.00002 -0.00007 0.00014 -0.00013 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00007 0.00002 0.00010 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00007 -0.00010 0.00016 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00045 -0.00039 -0.00046 0.00017 0.00024 -0.00002 -0.00003 -0.00003 0.00043 0.00053 0.00055 0.00041 0.00051 0.00054 0.00026 0.00036 0.00038 0.00079 0.00067 0.00075 0.00063 0.00097 0.00085 -0.00017 -0.00028 -0.00033 -0.00043 -0.00037 -0.00048 -0.00008 -0.00008 0.00004 0.00004 0.00006 0.00003 -0.00006 -0.00009 -0.00054 -0.00045 -0.00053 -0.00043 -0.00034 -0.00042 -0.00028 -0.00023 -0.00027 -0.00022 -0.00026 -0.00021 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00005 0.00003 0.00002 -0.00008 -0.00012 -0.00003 -0.00013 -0.00017 0.00093 0.00087 0.00095 0.00089 0.00095 0.00089 0.00001 -0.00006 0.00000 -0.00007 -0.00004 0.00004 -0.00001 0.00007 -0.00010 -0.00010 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00006 0.00003 0.00006 0.00004 0.00005 0.00004 0.00006 -0.00002 0.00003 -0.00005 0.00000 -0.00002 -0.00006 -0.00003 -0.00008 2.75810 1.89097 2.39987 2.65834 2.77003 2.37849 2.39568 2.97180 2.90416 2.08934 2.88430 2.08411 2.09259 2.67831 2.67493 2.87907 2.88504 2.10614 2.09010 2.65945 2.06746 2.66907 2.07496 2.88126 2.91036 2.08841 2.09867 2.67526 2.06824 2.67654 2.06706 2.83270 2.68725 2.68904 2.66537 2.06857 2.66126 2.06852 2.67368 2.06979 2.67653 2.06955 2.07078 2.07872 2.09267 2.09225 1.87235 2.04723 1.92136 1.97368 1.83071 1.93822 1.87603 1.91849 1.92687 1.93119 1.87469 1.93519 1.90086 1.89346 2.11198 2.10489 2.06612 2.08988 2.14787 2.04452 2.04192 1.85578 1.91135 1.86931 1.90391 1.87398 2.11035 2.07557 2.09723 2.11999 2.09439 2.06880 2.10416 2.11424 2.06477 2.01680 1.88390 1.86936 1.91944 1.88341 1.88669 2.09352 2.11673 2.07288 2.08027 2.08612 2.11665 2.01569 2.17280 2.09468 2.11966 2.10979 2.05370 2.13634 2.06507 2.08173 2.09964 2.10337 2.08017 2.09941 2.07198 2.11165 2.09539 2.09327 2.09453 2.09639 2.09009 2.09669 2.09376 2.09373 2.09569 1.83590 1.94192 1.94168 1.91271 1.91604 1.91414 -0.76392 1.41535 -2.77737 3.14066 -0.00695 3.13617 -1.07732 1.06263 1.16411 -2.97010 -0.90624 -1.03535 1.11363 -3.10570 -3.13445 -0.98547 1.07838 -0.08616 3.07704 2.08393 -1.03605 -2.12552 1.03768 -0.90270 2.19460 -3.04935 0.04795 1.15162 -2.03427 -3.07839 0.07302 0.04207 -3.08971 3.07917 -0.06019 -0.04137 3.10245 -0.16872 1.91779 -2.34581 3.01877 -1.17791 0.84168 -2.13810 0.99738 2.06581 -1.08190 0.04273 -3.10498 -0.00229 3.12763 3.12936 -0.02391 0.00074 -3.12227 3.14014 0.01713 -2.18346 -0.02693 2.00091 0.96429 3.12082 -1.13453 -0.00484 -3.13750 -2.14259 1.00794 2.08631 -1.04636 3.09645 -0.03941 -0.03375 3.11357 -3.09530 0.04002 0.02738 -3.12049 3.02128 -0.13056 -0.12919 3.00215 3.14145 -0.00319 0.01020 -3.13444 -3.13675 -0.01300 -0.00508 3.11868 -0.00672 3.13594 3.13787 -0.00265 -0.00351 3.13177 -3.12685 0.00842 -0.00194 -3.13890 3.13858 0.00163 0.00706 -3.13917 -3.12819 0.00876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003812 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344429e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 6 37 9 17 25 13 18 7 8 26 9 27 28 11 12 10 13 29 30 15 31 16 32 14 18 33 34 17 35 17 36 19 20 21 22 38 23 39 24 40 24 41 42 43 44 45 1.4595 1.0007 1.27 1.4067 1.4658 1.2586 1.2677 1.5726 1.5368 1.1056 1.5263 1.1029 1.1073 1.4173 1.4155 1.5235 1.5267 1.1145 1.106 1.4073 1.094 1.4124 1.098 1.5247 1.5401 1.1051 1.1106 1.4157 1.0945 1.4164 1.0938 1.499 1.422 1.423 1.4105 1.0946 1.4083 1.0946 1.4148 1.0953 1.4164 1.0952 1.0958 1.1 1.1074 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 1 1 1 7 7 8 6 6 6 9 9 27 6 6 11 2 2 7 9 9 9 13 13 29 8 8 15 8 8 16 4 4 10 13 13 13 18 18 33 11 11 17 12 12 17 3 3 15 5 5 14 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 3 3 3 43 43 44 1 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 37 25 7 8 26 8 26 26 9 27 28 27 28 28 11 12 12 7 10 10 13 29 30 29 30 30 15 31 31 16 32 32 10 14 14 18 33 34 33 34 34 17 35 35 17 36 36 15 16 16 14 19 19 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 43 44 45 44 45 45 107.2739 117.297 110.0913 113.0829 104.9009 111.0463 107.4823 109.9199 110.4058 110.6413 107.4191 110.8757 108.9117 108.486 121.008 120.6001 118.3807 119.7415 123.0632 117.1437 116.9919 106.3327 109.5109 107.0979 109.0879 107.3735 120.9141 118.9211 120.1624 121.4661 119.9985 118.5352 120.5611 121.133 118.305 115.5547 107.9366 107.1104 109.9817 107.9023 108.101 119.9483 121.28 118.7684 119.1902 119.5265 121.2745 115.4906 124.4907 120.0178 121.4478 120.8827 117.6675 122.4048 118.3186 119.274 120.3004 120.5126 119.1867 120.2877 118.7152 120.989 120.0569 119.9358 120.0073 120.1141 119.7528 120.1321 119.964 119.96 120.0755 105.189 111.2641 111.2513 109.5905 109.7802 109.671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 25 25 17 17 17 1 1 1 8 8 8 26 26 26 1 1 7 7 26 26 6 6 27 27 28 28 6 6 12 12 6 6 11 11 2 2 2 7 7 7 9 9 29 29 30 30 8 8 31 31 8 8 32 32 4 4 4 10 10 10 13 13 33 33 34 34 11 11 35 35 12 12 36 36 5 5 14 14 18 18 21 21 18 18 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 17 17 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 8 26 15 16 43 44 45 9 27 28 9 27 28 9 27 28 11 12 11 12 11 12 2 10 2 10 2 10 15 31 15 31 16 32 16 32 13 29 30 13 29 30 4 14 4 14 4 14 17 35 17 35 17 36 17 36 18 33 34 18 33 34 5 19 5 19 5 19 3 16 3 16 3 15 3 15 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -43.7434 81.1156 -159.1056 179.9371 -0.4121 179.6908 -61.7239 60.8858 66.6743 -170.204 -51.9556 -59.3447 63.7769 -177.9747 -179.6052 -56.4836 61.7649 -4.9818 176.2629 119.3577 -59.3976 -121.8385 59.4062 -51.7108 125.757 -174.6959 2.7719 66.0046 -116.5276 -176.3742 4.1885 2.4081 -177.0292 176.4202 -3.4503 -2.3673 177.7623 -9.6362 109.9071 -134.3747 172.9873 -67.4694 48.2488 -122.488 57.1583 118.3776 -61.9761 2.4633 -177.8904 -0.1322 179.1981 179.2982 -1.3715 0.0416 -178.8922 179.9139 0.9801 -125.1045 -1.5384 114.6506 55.2513 178.8174 -64.9936 -0.3305 -179.8153 -122.8157 57.6995 119.4822 -60.0026 177.4128 -2.2547 -1.9342 178.3983 -177.3452 2.2908 1.5694 -178.7947 173.1126 -7.475 -7.3996 172.0129 179.9917 -0.1825 0.5846 -179.5896 -179.7207 -0.7426 -0.2894 178.6887 -0.3868 179.6725 179.7851 -0.1556 -0.2032 179.4339 -179.1577 0.4794 -0.1104 -179.8475 179.8303 0.0932 0.4055 -179.8577 -179.2302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2109999999998 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AuxInfo=1/0/N:25,24,22,23,20,21,11,12,15,16,10,14,7,19,8,13,9,17,18,6,4,2,5,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OO1OO1O1CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s7;s9;s8;s8;s4s10;s13;s11;s12;s3s15s16;s5s14;s18;s19;s19;s20;s21;s22s23;s3;s6;s7;s7;s10;s10;s11;s12;s14;s14;s15;s16;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806627 0.000000 6.476156 6.552755 0.000000 6.538182 3.924424 7.784804 0.000000 5.779564 4.147743 4.035353 3.853115 0.000000 1.459521 2.947762 5.779059 6.062096 5.086428 0.000000 2.486025 2.421890 6.465890 4.847682 4.772940 1.572634 0.000000 2.500152 3.426568 4.245035 6.118329 4.162194 1.536803 2.563361 0.000000 3.027299 1.269962 6.269945 3.573114 3.789949 2.544910 1.526295 3.011535 0.000000 4.478279 2.458686 6.185294 2.422598 2.998380 3.743953 2.602409 3.799119 1.523541 0.000000 2.844203 3.649487 3.689345 6.524279 4.103565 2.571888 3.660132 1.417292 3.671227 4.460219 0.000000 3.815577 4.376525 3.760509 6.234416 3.973358 2.565181 3.127679 1.415515 3.635287 3.925824 2.433023 0.000000 5.487635 2.931301 6.676568 1.258635 2.874317 5.015443 3.980874 4.951917 2.600637 1.526689 5.278938 5.153474 0.000000 5.568778 3.042436 6.136473 2.427603 2.452830 5.331993 4.685929 5.014332 3.212265 2.619723 4.916878 5.385036 1.524699 0.000000 4.250597 4.679164 2.386875 6.961659 3.828396 3.868309 4.810008 2.457383 4.652940 5.090624 1.407324 2.813870 5.720728 5.158942 0.000000 4.966147 5.277492 2.498317 6.693945 3.692506 3.872550 4.423574 2.466931 4.632269 4.632919 2.827223 1.412394 5.610131 5.615570 2.452847 0.000000 5.135202 5.388918 1.406738 7.021447 3.587301 4.377585 5.115787 2.842214 5.052232 5.150853 2.444156 2.439729 5.856182 5.482263 1.415675 1.416374 0.000000 5.727428 3.751475 4.741303 3.588516 1.267735 5.335923 5.017042 4.584586 3.769724 3.177051 4.289903 4.756514 2.592790 1.540114 4.140200 4.630293 4.295212 0.000000 6.343058 4.628360 4.660498 4.884857 2.409335 6.175351 6.140442 5.287748 4.931069 4.596416 4.595240 5.589045 3.959967 2.600549 4.168520 5.254910 4.518015 1.498983 0.000000 6.883198 5.005335 5.920254 5.273674 3.700962 6.974934 6.912330 6.276348 5.586529 5.386394 5.484775 6.780254 4.504176 2.985240 5.203450 6.567543 5.775295 2.560035 1.422035 0.000000 6.801968 5.576669 3.656363 6.071910 2.833603 6.546841 6.762441 5.392659 5.770899 5.479813 4.545416 5.529227 5.098592 3.893731 3.707652 4.874383 3.887984 2.509093 1.422985 2.454797 0.000000 7.776968 6.182952 6.324986 6.668856 4.864003 7.984676 8.103576 7.200021 6.848110 6.749218 6.210289 7.738571 5.913704 4.393926 5.757204 7.393664 6.398985 3.846126 2.456716 1.410452 2.829600 0.000000 7.699342 6.648699 4.280923 7.314168 4.240543 7.608590 7.971512 6.439948 6.994833 6.820764 5.393938 6.666724 6.375311 5.052389 4.447914 5.938985 4.763616 3.810452 2.455497 2.828703 1.408270 2.451454 0.000000 8.153007 6.916323 5.627286 7.572602 5.081622 8.271604 8.578814 7.274548 7.469448 7.371728 6.172804 7.691828 6.721429 5.256620 5.433618 7.125499 5.970282 4.334927 2.836569 2.447483 2.447611 1.414847 1.416361 0.000000 7.548643 7.533111 1.465827 8.239853 4.539480 6.648894 7.175370 5.145115 7.055704 6.733124 4.895999 4.294979 7.250829 6.889489 3.726303 2.884208 2.453339 5.475600 5.557407 6.894574 4.552070 7.344913 5.210669 6.616758 0.000000 2.045124 3.975910 6.290570 6.944001 5.999454 1.105629 2.177216 2.177612 3.480550 4.591783 3.298051 2.866022 5.963183 6.389675 4.518710 4.219451 4.892393 6.361881 7.213703 8.055700 7.494437 9.040336 8.539127 9.262257 7.052250 0.000000 3.434741 3.322589 6.414683 4.908826 4.770964 2.216382 1.102880 2.851480 2.178439 2.635148 4.138456 2.887068 4.150544 5.051819 5.104859 4.155580 5.106752 5.260609 6.502073 7.420244 7.037005 8.649945 8.319619 9.052604 6.908799 2.497146 0.000000 2.645099 2.774900 7.539015 5.251335 5.764090 2.177617 1.107342 3.497782 2.156701 3.295736 4.528892 4.147612 4.551404 5.344470 5.775927 5.487506 6.174063 5.893063 7.003737 7.639977 7.720655 8.832419 8.897336 9.405195 8.269413 2.484970 1.793603 0.000000 4.650430 3.074390 5.214673 3.102995 2.262470 3.705898 2.879754 3.345612 2.125652 1.114537 4.003904 3.166274 2.138575 2.869792 4.406627 3.663388 4.238219 2.847331 4.262431 5.296733 4.902508 6.600926 6.286390 7.024181 5.662570 4.511895 2.689367 3.809338 0.000000 5.031495 3.233859 6.975082 2.529050 3.863912 4.180254 2.783904 4.440713 2.161033 1.106028 5.316468 4.395962 2.158346 3.538065 5.993909 5.194950 5.925697 4.170207 5.630454 6.413713 6.496745 7.794994 7.860456 8.433811 7.371426 4.840978 2.513438 3.265426 1.789319 0.000000 2.436688 3.482434 4.559527 6.806174 4.752855 2.762805 3.916367 2.169194 3.847845 4.874820 1.094049 3.422021 5.571240 5.090283 2.173646 3.920957 3.437370 4.666620 4.812956 5.444835 4.897399 6.079675 5.589092 6.146999 5.861296 3.521029 4.625510 4.594984 4.636442 5.765132 0.000000 4.195471 4.751844 4.653925 6.299153 4.541541 2.772680 2.999860 2.182555 3.793595 3.972734 3.433491 1.098026 5.354035 5.868319 3.911713 2.163838 3.427804 5.404299 6.409367 7.604649 6.442792 8.648397 7.643930 8.668511 4.940677 2.793391 2.412815 3.918756 3.283294 4.162242 4.335496 0.000000 6.578751 3.957477 6.920932 2.516080 3.180870 6.413765 5.712254 6.112873 4.212097 3.527142 5.948795 6.459477 2.140988 1.105123 6.101388 6.608574 6.409274 2.180934 2.863479 2.860924 4.236243 4.214422 5.243965 5.237486 7.622460 7.473416 6.064489 6.295082 3.831966 4.297088 6.068979 6.929956 0.000000 4.874137 2.337205 6.338613 3.082562 3.142919 4.906712 4.405726 4.752121 2.924378 2.891296 4.533211 5.406322 2.134124 1.110582 4.970916 5.789797 5.566383 2.157984 2.849586 2.962465 4.140159 4.282821 5.163715 5.225324 7.275462 5.998408 4.999319 4.957547 3.298969 3.867853 4.481451 5.959139 1.793694 0.000000 4.885674 5.235978 2.566928 7.524627 4.302317 4.755244 5.721732 3.455161 5.417616 5.863967 2.185840 3.908168 6.287312 5.485156 1.094466 3.435749 2.166416 4.398369 4.039223 4.909409 3.387845 5.206917 3.802435 4.723153 4.028898 5.435536 6.109610 6.640541 5.235442 6.839276 2.525424 5.005889 6.315893 5.233101 0.000000 5.938108 6.138916 2.790024 7.063571 4.088960 4.734981 5.109549 3.449564 5.360591 5.125982 3.920918 2.171201 6.091476 6.219010 3.452149 1.093841 2.193443 5.191481 5.875538 7.252089 5.421231 8.084543 6.492015 7.757348 2.580623 4.963315 4.632942 6.159575 4.079271 5.536977 5.014574 2.476081 7.154776 6.544236 4.347673 0.000000 1.000676 1.968130 6.556974 5.850355 5.352710 1.999731 2.516140 2.839063 2.532442 4.010789 2.978266 4.158811 4.812192 4.798182 4.319219 5.217716 5.272992 5.117034 5.716594 6.128053 6.338628 7.060722 7.238281 7.570231 7.673754 2.850936 3.578457 2.685574 4.327584 4.665703 2.467313 4.605919 5.754437 4.011127 4.862219 6.206948 0.000000 6.865589 4.691195 6.775515 4.721459 4.054389 7.033894 6.789997 6.556385 5.362363 5.163668 5.901374 7.141146 4.100635 2.616899 5.852844 7.113763 6.470934 2.799756 2.191139 1.094639 3.452457 2.166433 3.923269 3.433853 7.735984 8.136897 7.351008 7.399151 5.296506 6.131770 5.776194 7.877933 2.250938 2.489592 5.671270 7.816246 6.013440 0.000000 6.687575 5.687536 2.709224 6.164692 2.487152 6.225598 6.479300 4.932913 5.661425 5.298541 4.222980 4.829172 5.158621 4.206542 3.227111 3.995470 3.053918 2.684213 2.172507 3.439957 1.094610 3.923985 2.183748 3.446222 3.489521 7.087001 6.610920 7.509776 4.535345 6.248957 4.800009 5.717464 4.709234 4.558671 3.103964 4.433675 6.356497 4.350052 0.000000 8.384777 6.731298 7.390095 7.193138 5.832452 8.727170 8.815345 8.060068 7.515396 7.475477 7.057550 8.691693 6.539642 5.022587 6.705115 8.422441 7.432956 4.731933 3.448468 2.175059 3.924886 1.095288 3.444114 2.179783 8.432402 9.795122 9.430848 9.458565 7.446682 8.501158 6.804164 9.591446 4.690921 4.808713 6.120822 9.142776 7.610524 2.490852 5.019263 0.000000 8.249176 7.472540 4.013655 8.230774 4.892420 8.102344 8.593592 6.817442 7.746889 7.587022 5.736928 6.933330 7.267193 6.020599 4.602222 6.038579 4.775176 4.679370 3.446173 3.923815 2.171021 3.444571 1.095158 2.182379 4.851428 8.954577 8.883067 9.560282 6.944320 8.604955 6.003334 7.929521 6.267758 6.152662 3.865975 6.507834 7.893921 5.018362 2.515380 4.350076 0.000000 8.995783 7.896284 6.310733 8.636264 6.153579 9.188887 9.579974 8.177893 8.500879 8.454845 6.998766 8.618000 7.802587 6.324706 6.207555 8.002273 6.770922 5.430675 3.932378 3.439571 3.439996 2.179705 2.182309 1.095808 7.285635 10.156123 10.079216 10.392073 8.105077 9.522116 6.910183 9.623904 6.258320 6.246886 5.379578 8.625799 8.434333 4.335686 4.353512 2.509854 2.515294 0.000000 8.464850 8.377730 2.050267 8.958060 5.178500 7.648121 8.194388 6.126393 7.982498 7.623155 5.721615 5.362248 7.996692 7.499439 4.437017 3.957703 3.331633 6.012096 5.868752 7.129162 4.692095 7.398787 5.095391 6.506253 1.100009 8.082989 7.966204 9.291405 6.566533 8.300435 6.609690 6.037630 8.132281 7.908512 4.500031 3.674185 8.548309 8.053353 3.704104 8.467674 4.541785 7.049510 0.000000 7.657856 7.968028 2.133623 8.866789 5.321563 6.678430 7.295769 5.218431 7.403783 7.170261 5.135563 4.237167 7.873195 7.652868 4.094212 2.876698 2.778215 6.318261 6.511585 7.857118 5.565097 8.339610 6.228822 7.623186 1.107387 6.910139 6.947149 8.358518 6.093658 7.715356 6.135380 4.750216 8.458934 7.993264 4.516686 2.376609 7.920080 8.663173 4.509433 9.422277 5.846421 8.276558 1.803662 0.000000 7.601258 7.261180 2.133298 7.493377 3.927627 6.598339 6.881890 5.169330 6.675412 6.137853 5.110165 4.197701 6.600597 6.365296 4.090623 2.859674 2.771953 4.994661 5.283834 6.675905 4.450405 7.278199 5.313296 6.695605 1.107171 7.052556 6.518523 7.984479 5.040446 6.699675 6.117836 4.709537 7.056238 6.891868 4.529597 2.369910 7.653865 7.438414 3.358230 8.373120 5.118615 7.461891 1.805589 1.810405 0.000000 0.2414044 0.1931951 0.1399018 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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 18145 NPrTT= 93250 LenC2= 15964 LenP2D= 49794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.58D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1148.28592645240 -1148.43588797500 -0.149961522603 -1148.59834549464 -0.162457519634 -1147.70410878209 0.894236712544 -1148.65160347966 -0.947494697567 -1148.73243258816 -0.080829108503 -1148.73524563713 -0.002813048968 -1148.73548316190 -0.000237524771 -1148.73549127115 -0.000008109255 -1148.73549718263 -0.000005911480 -1148.73535891031 0.000138272323 -1148.73535949433 -0.000000584016 -1148.73535936113 0.000000133201 -1148.73535973495 -0.000000373824 -1148.73535974402 -0.000000009072 -1148.73535974514 -0.000000001116 -1148.73535974522 -0.000000000075 -1148.73535974535 -0.000000000137 -1148.73535975 18 1.144600319762e+03 -7.128928465955e+03 2.612203917062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09898603e+00 3.63486061e-01 5.66266358e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007305725 0.001722782 -0.028584499 0.013073448 -0.010131222 -0.076201600 0.011714556 0.003009834 -0.002389622 -0.016578614 -0.074181373 0.027660780 -0.006846412 0.046158162 0.061757568 -0.008137463 0.006976763 0.003020782 -0.018897642 0.002331286 0.011159061 -0.006562022 0.002830361 0.002064597 -0.016416291 0.012198170 0.066164191 0.004761535 0.001679999 0.020970383 -0.004989945 -0.001104818 -0.010686647 -0.003131748 -0.000254145 0.003616540 0.013588810 0.062341066 -0.022556469 -0.002987680 -0.012878542 -0.021049780 -0.001376604 0.000534722 0.002785355 0.003621433 0.001513307 0.004398747 0.000831515 0.002171281 -0.011326045 0.012512748 -0.035727940 -0.052396177 -0.006609225 -0.000784012 0.004526817 -0.004588158 -0.008940523 -0.002798262 -0.001526301 0.013150127 0.006806060 0.004261895 -0.008670372 -0.004005956 0.002414680 0.009684924 0.000949454 0.010005664 -0.000601975 -0.006544507 0.008801947 0.001245231 -0.007192842 0.004495383 -0.007095072 0.003913000 0.004292607 -0.002132003 0.000476605 0.003568884 0.002153958 -0.001280329 -0.004850274 -0.004175987 -0.007190213 -0.000259206 0.000290949 -0.004603656 -0.000828148 0.000350687 0.000339553 -0.003306942 -0.000796967 0.003445043 -0.002431003 0.003960871 0.004333359 0.003077307 -0.000498291 0.008587187 0.003884533 0.000618529 -0.001967953 0.002255808 -0.000318611 0.005305089 0.000119963 -0.001528366 0.003190726 0.000216209 -0.002781988 -0.000096745 0.000875606 -0.001929865 -0.001411058 0.001832753 -0.003568350 -0.001566234 0.001610524 0.003609536 -0.000521638 0.003423765 0.000145540 -0.002158061 0.003498103 -0.000188116 0.007523749 -0.000893088 0.004497373 0.007962443 -0.000217184 -0.004886919 0.005571205 0.076201600 0.016531333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.76026126226 -1148.76029037147 -0.000029109216 -1148.76029001862 0.000000352857 -1148.76029052394 -0.000000505323 -1148.76029055586 -0.000000031915 -1148.76029056554 -0.000000009688 -1148.76029056604 -0.000000000501 -1148.76029056612 -0.000000000079 -1148.76029056618 -0.000000000060 -1148.76029057 9 1.143177479540e+03 -7.056042534429e+03 2.576740239583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795398 -18.787120 -18.768802 -18.768632 -18.750375 -10.021887 -10.007142 -10.006206 -9.968675 -9.964780 -9.953062 -9.931747 -9.928368 -9.927409 -9.925460 -9.924346 -9.924097 -9.921404 -9.919735 -9.919461 -9.911951 -9.910653 -9.909745 -9.904016 -9.902885 -0.982663 -0.969243 -0.966560 -0.961175 -0.925032 -0.794567 -0.779688 -0.740378 -0.724836 -0.707870 -0.693028 -0.688759 -0.680079 -0.673138 -0.638786 -0.594291 -0.584972 -0.561780 -0.555514 -0.533854 -0.522455 -0.509658 -0.484203 -0.479656 -0.470014 -0.462385 -0.450830 -0.436643 -0.432357 -0.430945 -0.424062 -0.417308 -0.415022 -0.410127 -0.402812 -0.399678 -0.393651 -0.389603 -0.385098 -0.381005 -0.378460 -0.369765 -0.368503 -0.364789 -0.356184 -0.343273 -0.335359 -0.332762 -0.329168 -0.324798 -0.321538 -0.318972 -0.314690 -0.312708 -0.286356 -0.281399 -0.272577 -0.246033 -0.242821 -0.230217 -0.228421 -0.221194 -0.219932 -0.209600 -0.192422 -0.107325 -0.095013 -0.076102 -0.053827 -0.040913 -0.027751 -0.017871 0.038001 0.061811 0.077242 0.081176 0.088589 0.090657 0.091092 0.095058 0.098526 0.101052 0.112422 0.115405 0.119826 0.124254 0.132221 0.136987 0.137341 0.142960 0.147610 0.151116 0.157343 0.160577 0.162242 0.165343 0.174898 0.178506 0.184201 0.187754 0.192031 0.193441 0.205151 0.207151 0.210801 0.216721 0.223446 0.224806 0.231632 0.241650 0.247775 0.253449 0.262797 0.264419 0.269773 0.275399 0.280049 0.292044 0.296644 0.301296 0.308542 0.310770 0.317788 0.326073 0.329353 0.333097 0.335976 0.347838 0.349185 0.352666 0.355371 0.357237 0.361686 0.365014 0.367264 0.373169 0.384294 0.389473 0.390863 0.395888 0.398180 0.403083 0.406531 0.410586 0.414451 0.418750 0.420723 0.432779 0.435093 0.437978 0.446375 0.455623 0.456638 0.465865 0.469329 0.487377 0.494737 0.498679 0.508063 0.516182 0.520326 0.525983 0.540726 0.557258 0.566264 0.577297 0.580727 0.594072 0.602231 0.604494 0.615346 0.625802 0.628178 0.632328 0.651982 0.662037 0.671636 0.682754 0.685446 0.707828 0.715106 0.724321 0.745435 0.761880 0.773305 0.777102 0.794531 0.803368 0.826948 0.840760 0.858165 0.866357 0.869293 0.884011 0.897520 0.904160 0.913467 0.922748 0.930148 0.937651 0.953045 0.959495 0.964196 0.973480 0.992287 0.995290 1.002613 1.023625 1.036367 1.047321 1.049506 1.054517 1.063690 1.079067 1.089804 1.097468 1.116784 1.128791 1.133060 1.145138 1.173212 1.177526 1.195677 1.213692 1.232811 1.259549 1.270879 1.318013 1.322461 1.352493 1.368762 1.397182 1.436113 1.498712 1.500287 1.642201 1.685679 1.728524 1.764562 1.816564 22.280685 22.302291 22.431118 22.488646 22.492466 22.511710 22.536585 22.544163 22.581504 22.589558 22.592989 22.626911 22.631574 22.644244 22.658762 22.673972 22.679274 22.722375 22.767251 22.788884 41.509128 41.537159 41.540059 41.555670 41.570141 29.116512 29.116702 29.116929 29.116707 29.117771 15.956954 15.956041 15.956742 15.960152 15.957072 15.958282 15.953485 15.954391 15.956011 15.954795 15.955463 15.952578 15.955495 15.952910 15.953957 15.954566 15.954527 15.954465 15.954705 15.954292 2.585097 2.539064 2.601207 2.670402 2.518678 1.511963 1.551255 1.618041 1.593740 1.620975 1.612022 1.638266 1.612458 1.574901 1.620102 1.684755 1.633151 1.474363 1.456194 1.630938 1.570040 1.561422 1.293222 1.356817 1.508434 1.381690 1.335169 1.318234 1.234141 1.442203 1.365024 1.501185 1.172162 1.468595 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0.08889 1.17469 0.81381 0.79283 0.36447 0.82550 0.85991 0.74192 0.10231 0.02910 0.11425 1.17419 0.81406 0.72192 0.70892 0.87516 0.92007 0.92336 0.11009 0.17672 0.20372 1.17434 0.81407 0.74964 0.54609 0.93426 0.78752 0.90542 0.10852 0.23935 0.08042 1.17431 0.81411 0.74602 0.53319 0.90394 0.80771 0.92551 0.02853 0.26780 0.14991 1.17448 0.81403 0.77687 0.32200 0.77064 0.80900 0.94672 -0.02487 0.18614 -0.11738 1.17466 0.81371 0.79189 0.37547 0.86265 0.77877 0.80484 0.06666 0.10613 0.08039 1.17437 0.81386 0.75323 0.46344 0.86580 0.88002 0.85978 0.00696 -0.08746 -0.03868 1.17439 0.81399 0.75368 0.57307 0.88220 0.87733 0.84829 0.10790 0.18954 0.11057 1.17441 0.81393 0.75793 0.56730 0.85539 0.87452 0.87001 0.08553 0.14270 0.19325 1.17440 0.81411 0.75406 0.53593 0.86570 0.87349 0.86852 0.05630 0.12077 0.18571 1.17441 0.81413 0.75561 0.53307 0.87748 0.88000 0.84937 0.12811 0.16607 0.06646 1.17445 0.81413 0.76006 0.53345 0.87890 0.85592 0.85588 0.16539 0.05458 0.12973 1.17435 0.81431 0.74777 0.69126 0.95702 0.95577 0.72248 0.22382 0.18512 0.07281 0.51577 0.23955 0.51241 0.26099 0.50261 0.23072 0.48634 0.19330 0.50250 0.22083 0.51216 0.22144 0.51715 0.26008 0.50351 0.22875 0.49296 0.20534 0.51134 0.23980 0.51596 0.24513 0.46914 0.16367 0.51796 0.23407 0.50847 0.19521 0.51523 0.25127 0.51481 0.24385 0.51512 0.24966 0.51330 0.24425 0.51193 0.26644 0.51109 0.25920 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 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.440231 -0.264544 -0.283396 -0.183215 -0.236460 -0.239550 -0.555205 0.424366 0.286324 -0.639490 -0.397366 -0.399332 0.181227 -0.628214 -0.339635 -0.351030 0.342380 0.144828 0.308690 -0.330966 -0.334966 -0.248978 -0.244699 -0.222500 -0.544724 0.244681 0.226605 0.266678 0.320362 0.276670 0.266404 0.222771 0.267737 0.301695 0.248860 0.238906 0.367182 0.247972 0.296319 0.233499 0.241336 0.235222 0.242448 0.221624 0.229714 0.00000 1.01957690e+00 5.37624399e-01 5.34024011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5915 1.3665 1.3574 3.2289 -132.0375 -157.5079 -140.2594 -1.2245 -13.9634 23.1796 11.2307 -14.2396 3.0089 -1.2245 -13.9634 23.1796 23.3527 -29.0031 3.3009 55.3480 -7.4486 18.7129 45.2622 1.8936 -11.0101 1.4697 -5029.0771 -4368.9335 -1669.2691 254.9589 0.1328 45.6788 -34.1021 240.2628 -168.3596 -1630.2009 -1110.1735 -909.6619 62.5251 137.6283 68.9059 0 -1148.7602906 6.912E-9 9.061E-6 8.3497743,-10.5868129,2.2370386,-0.9104004,-10.3814101,17.2334925 C01 [X(C20H20O5)] 1.0195769 0.5376244 0.534024 @ -0.000016315 -0.000017658 0.000005716 0.000007168 -0.000000652 0.000007854 0.000001937 0.000002705 -0.000009479 -0.000010580 -0.000015754 0.000025939 0.000008267 0.000008833 0.000011431 0.000000844 -0.000022784 0.000025065 0.000010787 0.000031133 0.000020291 0.000007464 0.000003919 -0.000006413 0.000003804 -0.000006563 -0.000002305 0.000017965 0.000004385 0.000003189 0.000001372 -0.000001162 0.000005284 -0.000016314 -0.000002652 -0.000005767 -0.000001390 0.000013735 -0.000019871 -0.000005743 0.000027610 -0.000001335 -0.000014087 -0.000003986 -0.000010615 0.000019422 0.000002634 -0.000005086 0.000003757 -0.000002178 0.000012127 -0.000011428 -0.000025741 -0.000001817 0.000012447 0.000009640 -0.000006872 -0.000008563 -0.000001690 0.000003812 -0.000006011 -0.000008950 -0.000003804 -0.000001766 -0.000002953 0.000002561 -0.000002269 -0.000002763 -0.000004641 0.000001364 -0.000007683 -0.000003564 0.000006626 -0.000000990 -0.000003503 0.000005055 0.000009450 -0.000012620 0.000000204 -0.000006677 -0.000004416 -0.000008235 0.000000826 -0.000006771 -0.000009962 0.000002119 -0.000003586 -0.000003785 0.000004723 0.000008467 0.000004134 0.000001263 -0.000003067 0.000004353 0.000003380 -0.000001995 0.000004847 -0.000002407 0.000003959 -0.000007023 -0.000010770 0.000008919 0.000000566 -0.000000576 -0.000002085 0.000001975 0.000005132 -0.000001746 -0.000003778 0.000017161 -0.000000089 0.000002207 -0.000003064 -0.000000536 -0.000001977 0.000001358 -0.000000764 -0.000006213 -0.000004574 -0.000000643 0.000002075 -0.000003989 -0.000004589 -0.000004151 -0.000001344 -0.000002172 0.000004027 0.000002193 -0.000005272 0.000003710 0.000004248 -0.000004905 0.000003214 0.000001115 -0.000004285 320.2109999999998 AuxInfo=1/0/N:25,24,22,23,20,21,11,12,15,16,10,14,7,19,8,13,9,17,18,6,4,2,5,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OO1OO1O1CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s7;s9;s8;s8;s4s10;s13;s11;s12;s3s15s16;s5s14;s18;s19;s19;s20;s21;s22s23;s3;s6;s7;s7;s10;s10;s11;s12;s14;s14;s15;s16;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000260424 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:25,24,22,23,20,21,11,12,15,16,10,14,7,19,8,13,9,17,18,6,4,2,5,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OO1OO1O1CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s7;s9;s8;s8;s4s10;s13;s11;s12;s3s15s16;s5s14;s18;s19;s19;s20;s21;s22s23;s3;s6;s7;s7;s10;s10;s11;s12;s14;s14;s15;s16;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19612.inp" -scrdir="/scratch/" chk=000260424-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 000260424 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000286 0.000077 0.083899 0.025746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.317722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.3645280800 290 680 290 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 320.2109999999998 AuxInfo=1/0/N:25,24,22,23,20,21,11,12,15,16,10,14,7,19,8,13,9,17,18,6,4,2,5,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OO1OO1O1CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s7;s9;s8;s8;s4s10;s13;s11;s12;s3s15s16;s5s14;s18;s19;s19;s20;s21;s22s23;s3;s6;s7;s7;s10;s10;s11;s12;s14;s14;s15;s16;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806627 0.000000 6.476156 6.552755 0.000000 6.538181 3.924423 7.784803 0.000000 5.779565 4.147743 4.035354 3.853114 0.000000 1.459521 2.947762 5.779059 6.062096 5.086429 0.000000 2.486025 2.421889 6.465889 4.847682 4.772940 1.572634 0.000000 2.500152 3.426569 4.245035 6.118329 4.162195 1.536804 2.563361 0.000000 3.027299 1.269961 6.269945 3.573114 3.789949 2.544910 1.526295 3.011535 0.000000 4.478279 2.458686 6.185294 2.422598 2.998380 3.743953 2.602408 3.799120 1.523542 0.000000 2.844204 3.649488 3.689345 6.524278 4.103565 2.571888 3.660132 1.417292 3.671226 4.460219 0.000000 3.815577 4.376525 3.760509 6.234416 3.973359 2.565181 3.127679 1.415515 3.635287 3.925824 2.433023 0.000000 5.487635 2.931301 6.676568 1.258634 2.874317 5.015443 3.980874 4.951917 2.600637 1.526689 5.278938 5.153474 0.000000 5.568778 3.042436 6.136473 2.427603 2.452831 5.331993 4.685929 5.014333 3.212265 2.619725 4.916879 5.385037 1.524700 0.000000 4.250597 4.679164 2.386875 6.961659 3.828397 3.868309 4.810008 2.457383 4.652939 5.090624 1.407324 2.813871 5.720728 5.158942 0.000000 4.966147 5.277492 2.498316 6.693945 3.692506 3.872551 4.423574 2.466931 4.632269 4.632919 2.827223 1.412394 5.610132 5.615571 2.452847 0.000000 5.135202 5.388919 1.406737 7.021447 3.587301 4.377585 5.115788 2.842215 5.052232 5.150853 2.444156 2.439730 5.856182 5.482263 1.415676 1.416374 0.000000 5.727428 3.751475 4.741303 3.588516 1.267735 5.335923 5.017042 4.584587 3.769724 3.177052 4.289903 4.756514 2.592791 1.540114 4.140200 4.630294 4.295212 0.000000 6.343058 4.628360 4.660497 4.884857 2.409334 6.175350 6.140441 5.287747 4.931068 4.596416 4.595239 5.589045 3.959967 2.600549 4.168519 5.254909 4.518014 1.498983 0.000000 6.883198 5.005335 5.920254 5.273674 3.700962 6.974934 6.912330 6.276347 5.586529 5.386394 5.484775 6.780254 4.504176 2.985239 5.203450 6.567543 5.775295 2.560034 1.422035 0.000000 6.801968 5.576669 3.656363 6.071910 2.833604 6.546841 6.762441 5.392659 5.770899 5.479814 4.545416 5.529227 5.098592 3.893731 3.707652 4.874383 3.887984 2.509093 1.422985 2.454798 0.000000 7.776969 6.182953 6.324986 6.668856 4.864003 7.984676 8.103576 7.200021 6.848110 6.749219 6.210289 7.738572 5.913704 4.393926 5.757204 7.393664 6.398985 3.846126 2.456717 1.410452 2.829601 0.000000 7.699343 6.648699 4.280924 7.314167 4.240543 7.608590 7.971512 6.439948 6.994832 6.820764 5.393938 6.666724 6.375311 5.052388 4.447913 5.938985 4.763616 3.810451 2.455497 2.828703 1.408270 2.451454 0.000000 8.153007 6.916324 5.627287 7.572601 5.081622 8.271604 8.578814 7.274548 7.469447 7.371728 6.172804 7.691828 6.721429 5.256620 5.433618 7.125499 5.970282 4.334926 2.836570 2.447483 2.447611 1.414847 1.416361 0.000000 7.548643 7.533111 1.465827 8.239852 4.539481 6.648894 7.175370 5.145115 7.055703 6.733124 4.895999 4.294979 7.250829 6.889489 3.726304 2.884208 2.453338 5.475600 5.557406 6.894574 4.552070 7.344913 5.210669 6.616759 0.000000 2.045124 3.975910 6.290570 6.944001 5.999454 1.105628 2.177216 2.177612 3.480549 4.591783 3.298050 2.866022 5.963183 6.389675 4.518710 4.219452 4.892393 6.361881 7.213702 8.055700 7.494437 9.040336 8.539126 9.262257 7.052250 0.000000 3.434740 3.322589 6.414682 4.908825 4.770964 2.216382 1.102880 2.851480 2.178439 2.635148 4.138456 2.887067 4.150544 5.051819 5.104859 4.155581 5.106752 5.260609 6.502073 7.420243 7.037005 8.649945 8.319619 9.052604 6.908799 2.497145 0.000000 2.645099 2.774899 7.539014 5.251334 5.764089 2.177617 1.107341 3.497782 2.156701 3.295735 4.528892 4.147611 4.551404 5.344470 5.775927 5.487506 6.174063 5.893063 7.003736 7.639977 7.720655 8.832419 8.897335 9.405195 8.269413 2.484969 1.793602 0.000000 4.650430 3.074390 5.214673 3.102995 2.262471 3.705899 2.879754 3.345612 2.125653 1.114538 4.003904 3.166273 2.138575 2.869792 4.406627 3.663388 4.238219 2.847332 4.262431 5.296733 4.902508 6.600926 6.286390 7.024181 5.662570 4.511895 2.689367 3.809337 0.000000 5.031495 3.233859 6.975082 2.529050 3.863912 4.180255 2.783904 4.440714 2.161034 1.106028 5.316468 4.395963 2.158346 3.538066 5.993909 5.194950 5.925698 4.170208 5.630454 6.413713 6.496746 7.794994 7.860456 8.433811 7.371427 4.840978 2.513438 3.265425 1.789320 0.000000 2.436689 3.482435 4.559526 6.806173 4.752856 2.762805 3.916367 2.169194 3.847845 4.874821 1.094049 3.422021 5.571240 5.090283 2.173646 3.920957 3.437371 4.666620 4.812956 5.444835 4.897400 6.079675 5.589092 6.146999 5.861296 3.521030 4.625510 4.594984 4.636442 5.765133 0.000000 4.195472 4.751844 4.653925 6.299153 4.541542 2.772680 2.999860 2.182555 3.793595 3.972734 3.433492 1.098027 5.354035 5.868319 3.911714 2.163838 3.427805 5.404299 6.409366 7.604649 6.442793 8.648397 7.643930 8.668511 4.940677 2.793391 2.412815 3.918756 3.283293 4.162242 4.335496 0.000000 6.578751 3.957477 6.920932 2.516079 3.180870 6.413766 5.712254 6.112874 4.212097 3.527142 5.948795 6.459477 2.140988 1.105123 6.101388 6.608574 6.409275 2.180934 2.863479 2.860924 4.236244 4.214422 5.243966 5.237486 7.622460 7.473416 6.064489 6.295082 3.831966 4.297088 6.068979 6.929956 0.000000 4.874137 2.337206 6.338613 3.082561 3.142919 4.906713 4.405726 4.752121 2.924378 2.891296 4.533212 5.406322 2.134123 1.110581 4.970915 5.789797 5.566384 2.157983 2.849585 2.962465 4.140159 4.282821 5.163715 5.225324 7.275462 5.998408 4.999319 4.957547 3.298969 3.867853 4.481452 5.959140 1.793693 0.000000 4.885675 5.235979 2.566928 7.524627 4.302317 4.755244 5.721732 3.455161 5.417616 5.863967 2.185841 3.908168 6.287312 5.485156 1.094465 3.435749 2.166416 4.398369 4.039222 4.909409 3.387845 5.206917 3.802435 4.723153 4.028897 5.435536 6.109609 6.640541 5.235442 6.839276 2.525424 5.005890 6.315894 5.233101 0.000000 5.938108 6.138916 2.790024 7.063570 4.088960 4.734981 5.109549 3.449564 5.360591 5.125982 3.920917 2.171200 6.091476 6.219010 3.452149 1.093840 2.193443 5.191481 5.875536 7.252089 5.421230 8.084543 6.492015 7.757348 2.580623 4.963315 4.632941 6.159575 4.079271 5.536977 5.014573 2.476081 7.154775 6.544235 4.347672 0.000000 1.000676 1.968130 6.556973 5.850355 5.352711 1.999731 2.516140 2.839063 2.532442 4.010789 2.978266 4.158811 4.812192 4.798183 4.319219 5.217717 5.272993 5.117034 5.716594 6.128053 6.338628 7.060722 7.238281 7.570231 7.673754 2.850935 3.578457 2.685574 4.327584 4.665703 2.467313 4.605919 5.754437 4.011128 4.862219 6.206948 0.000000 6.865588 4.691194 6.775515 4.721458 4.054388 7.033893 6.789997 6.556385 5.362363 5.163668 5.901374 7.141146 4.100635 2.616898 5.852844 7.113763 6.470934 2.799755 2.191139 1.094639 3.452457 2.166433 3.923269 3.433853 7.735983 8.136896 7.351007 7.399150 5.296506 6.131769 5.776194 7.877933 2.250938 2.489592 5.671269 7.816245 6.013440 0.000000 6.687574 5.687536 2.709224 6.164691 2.487152 6.225597 6.479300 4.932913 5.661424 5.298541 4.222979 4.829172 5.158621 4.206542 3.227111 3.995469 3.053918 2.684213 2.172506 3.439957 1.094609 3.923985 2.183748 3.446222 3.489521 7.087001 6.610920 7.509776 4.535345 6.248957 4.800009 5.717464 4.709234 4.558670 3.103963 4.433674 6.356497 4.350052 0.000000 8.384778 6.731298 7.390095 7.193138 5.832452 8.727170 8.815345 8.060068 7.515396 7.475478 7.057550 8.691693 6.539642 5.022587 6.705115 8.422441 7.432956 4.731932 3.448469 2.175059 3.924887 1.095288 3.444114 2.179783 8.432402 9.795122 9.430847 9.458565 7.446682 8.501159 6.804164 9.591447 4.690922 4.808713 6.120822 9.142776 7.610524 2.490852 5.019262 0.000000 8.249176 7.472540 4.013656 8.230773 4.892420 8.102344 8.593592 6.817442 7.746888 7.587022 5.736928 6.933330 7.267193 6.020599 4.602222 6.038579 4.775176 4.679370 3.446173 3.923815 2.171021 3.444570 1.095158 2.182379 4.851428 8.954577 8.883066 9.560281 6.944320 8.604955 6.003334 7.929522 6.267758 6.152661 3.865975 6.507833 7.893922 5.018362 2.515380 4.350075 0.000000 8.995784 7.896285 6.310733 8.636264 6.153579 9.188887 9.579974 8.177893 8.500879 8.454846 6.998766 8.618000 7.802588 6.324707 6.207555 8.002274 6.770922 5.430675 3.932378 3.439572 3.439997 2.179706 2.182310 1.095809 7.285635 10.156123 10.079216 10.392073 8.105078 9.522117 6.910183 9.623905 6.258321 6.246886 5.379578 8.625799 8.434333 4.335687 4.353512 2.509854 2.515294 0.000000 8.464850 8.377730 2.050267 8.958060 5.178500 7.648121 8.194388 6.126393 7.982498 7.623156 5.721615 5.362248 7.996692 7.499439 4.437018 3.957703 3.331633 6.012097 5.868751 7.129162 4.692094 7.398787 5.095391 6.506253 1.100010 8.082989 7.966204 9.291405 6.566533 8.300435 6.609690 6.037630 8.132282 7.908512 4.500030 3.674185 8.548309 8.053353 3.704104 8.467674 4.541785 7.049510 0.000000 7.657856 7.968029 2.133623 8.866789 5.321564 6.678429 7.295769 5.218431 7.403783 7.170261 5.135562 4.237167 7.873196 7.652868 4.094212 2.876698 2.778215 6.318262 6.511584 7.857118 5.565097 8.339611 6.228822 7.623187 1.107388 6.910139 6.947149 8.358518 6.093658 7.715357 6.135380 4.750217 8.458934 7.993264 4.516686 2.376609 7.920080 8.663173 4.509434 9.422277 5.846421 8.276559 1.803663 0.000000 7.601258 7.261180 2.133298 7.493376 3.927627 6.598339 6.881890 5.169330 6.675412 6.137853 5.110164 4.197700 6.600597 6.365296 4.090623 2.859673 2.771953 4.994661 5.283834 6.675905 4.450405 7.278199 5.313296 6.695605 1.107171 7.052556 6.518523 7.984478 5.040446 6.699675 6.117836 4.709536 7.056238 6.891868 4.529597 2.369909 7.653865 7.438414 3.358230 8.373120 5.118615 7.461892 1.805590 1.810406 0.000000 C20H20O5 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 0 320.2109999999998 AuxInfo=1/0/N:25,24,22,23,20,21,11,12,15,16,10,14,7,19,8,13,9,17,18,6,4,2,5,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OO1OO1O1CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s7;s9;s8;s8;s4s10;s13;s11;s12;s3s15s16;s5s14;s18;s19;s19;s20;s21;s22s23;s3;s6;s7;s7;s10;s10;s11;s12;s14;s14;s15;s16;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2414044 0.1931951 0.1399018 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= 18145 NPrTT= 93250 LenC2= 15964 LenP2D= 49794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.58D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1148.31424899247 -1148.45077414840 -0.136525155937 -1148.58659893114 -0.135824782732 -1147.77489818795 0.811700743187 -1148.69537381297 -0.920475625022 -1148.75752542155 -0.062151608578 -1148.76022522583 -0.002699804281 -1148.76043655551 -0.000211329684 -1148.76044931789 -0.000012762375 -1148.76045609871 -0.000006780825 -1148.76031102006 0.000145078652 -1148.76031155159 -0.000000531527 -1148.76031138986 0.000000161725 -1148.76031174044 -0.000000350579 -1148.76031176487 -0.000000024427 -1148.76031176602 -0.000000001153 -1148.76031176626 -0.000000000240 -1148.76031176625 0.000000000014 -1148.76031176632 -0.000000000073 -1148.76031177 19 1.143177359721e+03 -7.056042256947e+03 2.576740057379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564335. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.82D+02 9.65D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.52D+02 2.91D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.72D-01 7.52D-02. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.45D-04 8.96D-04. 99 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.55D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.42D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.47D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.859 -25.005 213.710 -29.248 -17.586 192.148 466.790 -50.700 396.389 -94.851 -67.179 412.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6266.700S 2018-02-19T18:34:40.000+01:00 -18.79540 -18.78711 -18.76881 -18.76862 -18.75038 -10.02188 -10.00714 -10.00621 -9.96867 -9.96477 -9.95306 -9.93177 -9.92839 -9.92743 -9.92547 -9.92437 -9.92410 -9.92142 -9.91975 -9.91948 -9.91195 -9.91063 -9.90974 -9.90398 -9.90287 -0.98266 -0.96924 -0.96656 -0.96117 -0.92503 -0.79460 -0.77968 -0.74038 -0.72484 -0.70787 -0.69303 -0.68876 -0.68007 -0.67314 -0.63878 -0.59429 -0.58498 -0.56179 -0.55551 -0.53385 -0.52246 -0.50967 -0.48420 -0.47968 -0.47002 -0.46239 -0.45083 -0.43664 -0.43236 -0.43094 -0.42406 -0.41731 -0.41502 -0.41013 -0.40281 -0.39968 -0.39365 -0.38960 -0.38510 -0.38100 -0.37846 -0.36976 -0.36850 -0.36479 -0.35619 -0.34328 -0.33536 -0.33276 -0.32918 -0.32480 -0.32154 -0.31897 -0.31468 -0.31271 -0.28636 -0.28140 -0.27257 -0.24604 -0.24283 -0.23021 -0.22842 -0.22119 -0.21993 -0.20960 -0.19241 -0.10733 -0.09502 -0.07611 -0.05384 -0.04089 -0.02775 -0.01788 0.03801 0.06184 0.07723 0.08116 0.08861 0.09068 0.09108 0.09507 0.09853 0.10106 0.11240 0.11540 0.11981 0.12425 0.13220 0.13698 0.13733 0.14296 0.14760 0.15111 0.15734 0.16058 0.16224 0.16534 0.17490 0.17851 0.18421 0.18777 0.19203 0.19344 0.20515 0.20715 0.21082 0.21672 0.22344 0.22483 0.23165 0.24167 0.24784 0.25347 0.26277 0.26442 0.26980 0.27541 0.28004 0.29199 0.29665 0.30129 0.30853 0.31075 0.31780 0.32607 0.32936 0.33308 0.33597 0.34783 0.34918 0.35266 0.35536 0.35722 0.36168 0.36503 0.36726 0.37321 0.38426 0.38947 0.39082 0.39591 0.39818 0.40308 0.40655 0.41060 0.41446 0.41875 0.42071 0.43277 0.43510 0.43797 0.44638 0.45564 0.45664 0.46591 0.46934 0.48740 0.49477 0.49866 0.50814 0.51620 0.52034 0.52598 0.54071 0.55731 0.56623 0.57729 0.58069 0.59405 0.60224 0.60451 0.61534 0.62582 0.62819 0.63233 0.65195 0.66203 0.67165 0.68274 0.68543 0.70783 0.71510 0.72435 0.74545 0.76188 0.77332 0.77709 0.79452 0.80338 0.82696 0.84074 0.85817 0.86635 0.86927 0.88400 0.89752 0.90416 0.91347 0.92276 0.93015 0.93766 0.95303 0.95949 0.96419 0.97348 0.99228 0.99531 1.00260 1.02365 1.03637 1.04732 1.04950 1.05452 1.06369 1.07907 1.08983 1.09748 1.11675 1.12879 1.13306 1.14515 1.17326 1.17757 1.19568 1.21369 1.23282 1.25956 1.27084 1.31803 1.32244 1.35248 1.36876 1.39720 1.43608 1.49870 1.50031 1.64219 1.68569 1.72853 1.76457 1.81657 22.28068 22.30229 22.43112 22.48864 22.49246 22.51171 22.53659 22.54415 22.58151 22.58956 22.59298 22.62691 22.63156 22.64424 22.65877 22.67396 22.67926 22.72239 22.76723 22.78890 41.50913 41.53716 41.54006 41.55568 41.57015 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 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.440244 -0.264643 -0.283397 -0.183193 -0.236512 -0.239398 -0.555569 0.424493 0.286594 -0.639357 -0.397467 -0.399110 0.181164 -0.628455 -0.339626 -0.351373 0.342567 0.144988 0.308815 -0.331163 -0.335103 -0.248907 -0.244668 -0.222525 -0.544717 0.244626 0.226717 0.266735 0.320292 0.276622 0.266341 0.222738 0.267765 0.301741 0.248866 0.238951 0.367155 0.248027 0.296373 0.233485 0.241352 0.235245 0.242426 0.221640 0.229708 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.073088 -0.264643 -0.283397 -0.183193 -0.236512 0.005229 -0.062116 0.424493 0.286594 -0.042443 -0.131126 -0.176372 0.181164 -0.058949 -0.090760 -0.112422 0.342567 0.144988 0.308815 -0.083136 -0.038730 -0.015422 -0.003316 0.012720 0.149057 0.00000 -7.97478035e-01 8.50246357e-01 -5.04695269e-01 2.61858939e+02 -2.50049770e+01 2.13709556e+02 -2.92476128e+01 -1.75859699e+01 1.92148205e+02 -5.5283 -4.3666 0.0004 0.0005 0.0006 4.7106 20.2988 21.7181 30.5992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1766 21.6713 30.4395 35.0611 52.1823 55.0277 66.5283 80.9840 88.1022 123.4556 132.3160 144.1231 156.1766 169.5741 208.6952 226.7245 235.0658 248.4329 263.7726 294.1277 305.9923 334.7027 357.0448 400.7461 408.1857 411.7436 416.3195 437.0410 443.6870 463.1499 473.0484 494.2294 524.1808 547.0785 565.3805 585.2851 608.1534 613.2393 632.6135 653.7769 666.1514 695.5918 706.0805 760.6668 763.2048 774.4208 789.0628 802.7907 812.0149 842.2687 854.7163 859.3713 871.3553 925.6809 933.0960 944.4181 967.0399 975.8724 979.9901 986.2378 988.0117 989.4276 993.1383 1003.2106 1012.6781 1016.2357 1027.9393 1087.2718 1091.0239 1111.9289 1112.5281 1117.0485 1155.5472 1156.1517 1173.9640 1175.3526 1182.2570 1191.8230 1196.0164 1212.0566 1220.1238 1228.2417 1256.8097 1288.1540 1293.7795 1297.6788 1308.1822 1323.2659 1335.0643 1375.0601 1388.4321 1396.5990 1397.9013 1408.5814 1413.7485 1435.2376 1435.5620 1439.5431 1467.5302 1474.6667 1480.4951 1498.4743 1563.9271 1585.6719 1589.9532 1596.9043 1610.5917 1621.4943 1632.3366 2930.8630 2961.1467 2969.9015 3002.9833 3022.7204 3043.3613 3050.1117 3056.9482 3078.9864 3108.6403 3123.6157 3131.0257 3142.3355 3151.1222 3153.6489 3160.5390 3164.0366 3171.7415 3172.9209 3387.7670 5.5060 6.0091 5.7449 3.9782 6.1360 4.7894 6.4162 5.4523 6.4116 4.9795 4.1476 5.4674 4.8825 4.5407 3.6518 1.7529 3.3806 3.9523 2.3937 4.2633 4.9555 4.2857 3.0521 2.8163 3.5299 3.5231 3.6451 3.9944 6.6451 2.3115 4.0567 4.4771 2.7846 2.7217 3.8248 1.1684 4.2866 6.3084 6.3570 4.3499 4.7016 1.8230 3.2662 3.1512 3.7756 2.1624 3.2632 3.7671 1.5598 2.1319 1.9747 1.3333 2.5359 1.9125 1.5347 1.9884 2.2055 2.4207 1.5884 5.2581 3.7733 5.3092 1.4974 2.8926 1.4172 2.6144 1.9961 2.0698 1.6270 1.3129 1.2615 1.3557 1.3871 1.3348 1.2951 1.1737 1.4775 1.1292 1.2818 1.5951 2.2754 3.2080 2.1259 1.4703 1.6820 1.9803 1.4251 1.3598 1.6269 3.9794 8.9719 1.1545 1.2301 1.1242 3.6119 1.1713 2.2509 1.1091 1.0501 1.0784 2.1841 2.3949 7.0424 7.2579 6.7743 6.6805 6.2091 6.3729 9.3228 1.0664 1.0327 1.0623 1.0621 1.0846 1.0907 1.1041 1.0950 1.1003 1.0889 1.0997 1.0854 1.0885 1.0877 1.0929 1.0936 1.0961 1.0969 1.1000 1.0660 0.0013 0.0017 0.0031 0.0029 0.0098 0.0085 0.0167 0.0211 0.0293 0.0447 0.0428 0.0669 0.0702 0.0769 0.0937 0.0531 0.1101 0.1437 0.0981 0.2173 0.2734 0.2829 0.2292 0.2665 0.3465 0.3519 0.3722 0.4495 0.7707 0.2921 0.5349 0.6443 0.4508 0.4799 0.7203 0.2358 0.9341 1.3978 1.4989 1.0954 1.2292 0.5197 0.9594 1.0743 1.2957 0.7641 1.1971 1.4304 0.6060 0.8911 0.8499 0.5802 1.1344 0.9655 0.7873 1.0449 1.2152 1.3583 0.8988 3.0133 2.1702 3.0623 0.8702 1.7152 0.8563 1.5908 1.2427 1.4417 1.1411 0.9564 0.9199 0.9967 1.0913 1.0512 1.0516 0.9553 1.2167 0.9450 1.0803 1.3806 1.9958 2.8514 1.9785 1.4374 1.6588 1.9648 1.4369 1.4029 1.7085 4.4331 10.1902 1.3267 1.4163 1.3141 4.2533 1.4216 2.7331 1.3542 1.3325 1.3817 2.8206 3.1684 10.1485 10.7520 10.0899 10.0373 9.4896 9.8723 14.6358 5.3971 5.3351 5.5206 5.6433 5.8388 5.9522 6.0520 6.0288 6.1456 6.2000 6.3217 6.2691 6.3326 6.3632 6.4039 6.4364 6.4652 6.5013 6.5246 7.2082 0.7201 1.2949 1.3285 0.7423 0.1797 0.9579 3.7050 3.3859 2.9630 1.9770 10.7317 3.4141 1.2217 2.1756 9.9744 11.4179 9.0838 6.4332 4.0553 3.8717 0.8002 2.4121 1.0069 0.3803 0.0954 0.6812 1.7875 3.6302 0.3285 5.6672 2.6727 13.9187 20.1474 21.8591 12.9323 158.4681 13.3205 0.8416 5.5185 15.1453 5.5611 52.3697 6.7214 15.6451 8.1711 37.1380 24.9591 3.3111 14.7907 20.5846 41.5511 3.9692 8.5671 4.7293 1.1786 4.2008 0.5553 47.9919 10.1157 21.4772 13.6725 6.9756 2.0077 31.0101 3.3728 30.1937 1.3550 91.5844 11.9214 4.2522 0.5435 11.1642 28.1597 2.1838 36.3678 19.6075 16.7429 15.8167 23.7313 3.0449 120.5617 155.1374 86.5520 14.2179 80.8984 136.6222 19.5282 23.1853 98.4919 4.4021 4.5788 109.4339 36.9029 60.5509 0.4943 5.7238 20.5821 20.6390 13.1505 49.0393 1.4434 81.1557 92.2786 1.9968 31.6344 87.9144 14.6672 46.3493 185.8028 40.9581 63.2995 22.0945 7.0240 29.1415 3.1081 48.4756 3.1272 11.3137 21.0788 20.6612 0.0666 8.2225 3.0171 19.3463 14.0787 10.2832 0.7610 21.9877 79.9994 8 8 8 8 8 6 6 6 6 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