Gaussian 09 GINC-KIMIK2079 CBGUSER 000196628 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.1211999999999 0 1 AuxInfo=1/0/N:24,19,23,18,21,20,13,15,14,17,22,16,12,11,6,8,7,3,5,4,9,10,2,1/CRV:1.3,11.3,13.1,22.1/rA:44OOOOOOOOOO1OO1CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s5s13;s1s2s14;s1s15;s6;s2s18;s7s18;s8s20;s9s10s17;s11s21;s12s23;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s23;s6;s7;s8;s9;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14281.inp" -scrdir="/scratch/" chk=000196628.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 000196628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 23 23 24 16 17 16 19 13 35 14 36 15 37 18 39 20 40 21 41 22 42 22 23 44 24 14 15 25 16 26 17 27 28 22 29 19 20 30 31 32 21 33 23 34 24 38 43 1.4324 1.4464 1.4271 1.4554 1.4182 0.9956 1.4256 0.9909 1.4296 0.9924 1.4185 1.0072 1.429 0.9879 1.4284 0.9991 1.3848 0.996 1.2002 1.4201 1.0116 1.2126 1.5458 1.5482 1.1229 1.5436 1.1193 1.5466 1.1177 1.1081 1.5225 1.1325 1.536 1.5506 1.1206 1.1059 1.1064 1.5485 1.126 1.5517 1.119 1.5341 1.1183 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 14 15 18 20 21 22 23 3 3 3 14 14 15 4 4 4 13 13 16 5 5 5 13 13 17 1 1 1 2 2 14 1 1 1 15 15 22 6 6 6 19 19 20 2 2 2 18 18 31 7 7 7 18 18 21 8 8 8 20 20 23 9 9 10 11 11 11 21 21 24 12 12 23 1 2 3 4 5 6 7 8 9 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 17 19 35 36 37 39 40 41 42 44 14 15 25 15 25 25 13 16 26 16 26 26 13 17 27 17 27 27 2 14 28 14 28 28 15 22 29 22 29 29 19 20 30 20 30 30 18 31 32 31 32 32 18 21 33 21 33 33 20 23 34 23 34 34 10 17 17 21 24 38 24 38 38 23 43 43 114.5008 114.5075 110.1699 109.526 110.6458 110.8279 111.1779 111.0531 112.7654 111.4371 109.376 110.7059 103.9695 109.4524 111.4169 111.8041 111.9222 105.9523 108.241 110.824 110.4849 109.2685 102.9433 113.2559 109.0915 110.2019 111.354 109.8481 107.2265 110.5672 103.1705 107.5083 113.2964 114.8006 112.6405 102.689 107.6257 115.3311 109.4019 108.7293 110.9412 111.4289 102.6123 112.0078 109.3418 110.099 105.9897 109.1789 107.4456 112.0305 110.9292 111.0228 110.752 107.2839 101.9455 112.6717 111.5694 112.0147 110.2417 106.3227 105.4479 112.7844 111.7519 109.8979 119.7007 110.3104 129.9341 111.0184 111.8396 102.8289 109.2878 110.2759 111.4761 120.3987 123.0908 116.4955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 17 17 17 16 16 16 19 19 19 16 16 16 35 35 35 36 36 36 37 37 37 39 39 39 40 40 40 41 41 41 42 42 44 44 44 3 3 3 15 15 15 25 25 25 3 3 3 14 14 14 25 25 25 4 4 4 13 13 13 26 26 26 5 5 5 13 13 13 27 27 27 1 1 15 15 29 29 6 6 6 20 20 20 30 30 30 6 6 6 19 19 19 30 30 30 7 7 7 18 18 18 33 33 33 8 8 8 20 20 20 34 34 34 11 11 21 21 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 16 16 16 17 17 17 16 16 16 19 19 19 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 21 21 21 22 22 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 2 14 28 15 22 29 1 14 28 18 31 32 14 15 25 13 16 26 13 17 27 19 20 30 18 21 33 20 23 34 10 17 21 24 38 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 1 2 28 1 2 28 1 2 28 1 22 29 1 22 29 1 22 29 9 10 9 10 9 10 2 31 32 2 31 32 2 31 32 7 21 33 7 21 33 7 21 33 8 23 34 8 23 34 8 23 34 11 24 38 11 24 38 11 24 38 12 43 12 43 12 43 59.6006 -57.3201 179.4553 56.112 -179.2013 -64.5633 79.8842 -161.2028 -33.2716 -167.9929 -47.1427 73.3507 76.7044 -43.9813 -164.1942 -37.0484 -157.9518 84.946 -176.886 64.1384 -58.5322 59.3623 -66.1746 176.0433 56.4187 -66.9198 175.2346 -4.6818 117.8713 -125.4582 -1.4584 -179.0271 76.2873 -46.0707 -165.7922 65.5286 -176.435 -55.1711 -173.0251 -54.9887 66.2752 -48.8537 69.1827 -169.5534 51.9675 173.0491 -64.7889 -68.6727 52.4088 174.5709 167.3829 -71.5356 50.6264 178.2864 61.54 -65.5162 56.6749 -60.0715 172.8723 -65.3034 177.9502 50.8941 62.0654 -55.3702 -178.2828 -52.6374 -170.073 67.0144 -175.6845 66.8799 -56.0326 -121.887 60.8675 1.0107 -176.2348 124.28 -52.9655 -73.9463 167.0668 42.3802 51.266 -67.721 167.5924 173.5894 54.6025 -70.0841 -131.1772 -11.0046 116.0056 103.8798 -135.9476 -8.9374 -18.011 102.1615 -130.8283 -25.2241 -143.8959 91.6987 -147.374 93.9543 -30.4511 85.8531 -32.8187 -157.2241 -171.8913 -48.0641 74.8098 -50.9584 72.8687 -164.2573 74.4575 -161.7154 -38.8415 36.943 -144.4248 -86.3987 92.2334 151.4454 -29.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 15232 LenP2D= 48277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.67D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00088 0.00318 0.00374 0.00499 0.00674 0.00758 0.00890 0.01027 0.01119 0.01331 0.01357 0.01430 0.01512 0.01745 0.01875 0.01896 0.02430 0.02981 0.03289 0.03330 0.03860 0.04045 0.04157 0.04433 0.04615 0.04632 0.04702 0.04803 0.04980 0.05028 0.05216 0.05279 0.05379 0.05541 0.05806 0.06137 0.06323 0.06481 0.06686 0.07017 0.07107 0.07288 0.07687 0.07812 0.08130 0.08484 0.08958 0.09598 0.10530 0.11285 0.11388 0.12212 0.14062 0.15338 0.15421 0.15785 0.15958 0.16011 0.16055 0.16087 0.16250 0.16452 0.16812 0.17585 0.17773 0.18055 0.18745 0.19094 0.19705 0.20539 0.21021 0.21619 0.22576 0.23312 0.23917 0.25282 0.26477 0.26968 0.27205 0.27517 0.27680 0.28178 0.28696 0.28904 0.29888 0.30067 0.30549 0.31084 0.31346 0.31410 0.31627 0.31682 0.31726 0.31889 0.32831 0.32997 0.33103 0.33802 0.34762 0.35975 0.35991 0.37936 0.39327 0.39599 0.40910 0.41253 0.41569 0.42243 0.42416 0.43487 0.44740 0.46685 0.48003 0.48378 0.48478 0.48546 0.49035 0.49257 0.49882 0.51792 0.62154 0.93897 0.96282 1.06712 1.87628 RFO step: Lambda=-7.89173911D-08. 1 2 3 0.00203355 0.00000444 0.00000000 0.00000180 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.76909 2.81536 2.75342 2.80125 2.77379 1.88388 2.75409 1.87741 2.77164 1.87780 2.75703 1.90645 2.82140 1.87843 2.77371 1.88293 2.66844 1.88080 2.34748 2.73827 1.91656 2.37386 2.91869 2.91370 2.07849 2.90613 2.09918 2.92136 2.09745 2.08874 2.88578 2.09255 2.91301 2.95779 2.09477 2.09338 2.09318 2.93608 2.08673 2.94444 2.09774 2.88390 2.09630 2.10081 1.94970 1.97143 1.85001 1.86310 1.88754 1.88320 1.88757 1.84871 1.91870 1.95450 1.88954 1.93252 1.85527 1.93212 1.92982 1.92291 1.93551 1.88563 1.94206 1.98234 1.87051 1.84660 1.82679 1.99933 1.92977 1.90040 1.91214 1.89342 1.93852 1.92436 1.81435 1.93129 1.91173 1.94069 1.95899 1.81493 1.90373 2.03327 1.87374 1.87506 1.97721 1.97320 1.82524 2.02911 1.79662 1.83318 1.96932 1.90240 1.88295 1.92587 1.87506 1.90687 1.91311 1.83272 1.79765 2.02922 1.94534 1.92785 1.90064 1.84288 1.92900 2.03128 1.88084 1.87871 2.12565 1.96033 2.19720 1.94494 2.01629 1.86976 1.92838 1.84451 1.84811 2.16784 2.12488 1.99043 1.15421 -0.99312 -3.07461 1.06366 -3.00695 -1.01060 1.33077 -2.80908 -0.66346 2.84405 -1.29323 0.77550 1.44786 -0.67317 -2.76161 -0.80054 -2.98352 1.27979 2.99674 0.91683 -1.22885 1.20813 -1.14745 -3.13191 0.85375 -1.33812 2.92617 0.69941 2.89281 -1.36351 -0.01988 3.12020 1.60865 -0.61088 -2.66490 1.13385 -3.02195 -0.98900 -3.02807 -0.90068 1.13227 -0.89201 1.23537 -3.01486 0.85479 3.00019 -1.21480 -1.24097 0.90443 2.97262 2.90213 -1.23565 0.83254 3.08517 0.93362 -1.19509 0.93029 -1.22125 2.93322 -1.11661 3.01503 0.88631 1.03889 -1.05051 3.13069 -0.99922 -3.08862 1.09258 -3.07914 1.11464 -0.98734 -1.73089 1.40911 0.43435 -2.70882 2.53563 -0.60755 -1.10266 3.04774 0.97048 1.22652 -0.90626 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0.00427 0.00404 0.00420 0.00397 0.00420 0.00397 -0.00130 -0.00110 -0.00127 -0.00150 -0.00130 -0.00148 -0.00133 -0.00113 -0.00131 -0.00201 -0.00192 -0.00212 -0.00174 -0.00164 -0.00184 -0.00178 -0.00168 -0.00188 0.00108 0.00123 0.00111 0.00096 0.00111 0.00099 0.00113 0.00128 0.00115 0.00127 0.00103 0.00117 0.00123 0.00099 0.00113 0.00129 0.00106 0.00120 0.00129 0.00127 0.00120 0.00119 0.00105 0.00104 2.76911 2.81542 2.75357 2.80131 2.77385 1.88390 2.75408 1.87738 2.77152 1.87782 2.75695 1.90648 2.82142 1.87842 2.77376 1.88292 2.66848 1.88080 2.34747 2.73825 1.91650 2.37386 2.91866 2.91373 2.07848 2.90613 2.09917 2.92149 2.09746 2.08872 2.88571 2.09248 2.91297 2.95787 2.09477 2.09338 2.09317 2.93607 2.08672 2.94451 2.09773 2.88404 2.09626 2.10075 1.94964 1.97140 1.85004 1.86316 1.88771 1.88320 1.88764 1.84873 1.91873 1.95456 1.88949 1.93243 1.85528 1.93217 1.92992 1.92290 1.93559 1.88559 1.94204 1.98236 1.87043 1.84664 1.82676 1.99939 1.92977 1.90040 1.91205 1.89347 1.93854 1.92436 1.81433 1.93134 1.91165 1.94072 1.95888 1.81509 1.90374 2.03318 1.87382 1.87500 1.97723 1.97338 1.82522 2.02863 1.79670 1.83346 1.96920 1.90239 1.88299 1.92573 1.87514 1.90705 1.91327 1.83286 1.79763 2.02891 1.94541 1.92785 1.90074 1.84279 1.92896 2.03112 1.88088 1.87886 2.12557 1.96029 2.19732 1.94520 2.01596 1.86968 1.92837 1.84461 1.84819 2.16757 2.12490 1.99067 1.15411 -0.99329 -3.07479 1.06386 -3.00681 -1.01044 1.33267 -2.80714 -0.66150 2.84584 -1.29170 0.77725 1.44771 -0.67329 -2.76166 -0.80094 -2.98397 1.27934 2.99457 0.91465 -1.23114 1.20793 -1.14713 -3.13201 0.85350 -1.33818 2.92606 0.69851 2.89172 -1.36450 -0.02007 3.11980 1.60735 -0.61212 -2.66599 1.13405 -3.02172 -0.98877 -3.02797 -0.90056 1.13240 -0.89183 1.23558 -3.01465 0.85459 3.00005 -1.21493 -1.24108 0.90438 2.97258 2.90188 -1.23584 0.83236 3.08524 0.93364 -1.19503 0.93027 -1.22133 2.93319 -1.11657 3.01502 0.88635 1.03879 -1.05067 3.13061 -0.99932 -3.08878 1.09250 -3.07915 1.11457 -0.98734 -1.72663 1.41315 0.43855 -2.70485 2.53983 -0.60358 -1.10396 3.04665 0.96921 1.22502 -0.90756 -2.98500 -3.06463 1.08598 -0.99146 -1.69742 0.37686 2.60702 2.25505 -1.95386 0.27631 0.28247 2.35675 -1.69627 -0.88058 -2.95976 1.21246 -2.99814 1.20586 -0.90510 1.04628 -1.03291 3.13932 3.06918 -0.94779 1.04393 -1.10369 1.16253 -3.12894 1.00835 -3.00862 -1.01690 0.06437 -3.08594 -2.16354 0.96934 2.13020 -1.02010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.008903 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.543256e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 23 23 24 16 17 16 19 13 35 14 36 15 37 18 39 20 40 21 41 22 42 22 23 44 24 14 15 25 16 26 17 27 28 22 29 19 20 30 31 32 21 33 23 34 24 38 43 1.4653 1.4898 1.457 1.4824 1.4678 0.9969 1.4574 0.9935 1.4667 0.9937 1.459 1.0088 1.493 0.994 1.4678 0.9964 1.4121 0.9953 1.2422 1.449 1.0142 1.2562 1.5445 1.5419 1.0999 1.5379 1.1108 1.5459 1.1099 1.1053 1.5271 1.1073 1.5415 1.5652 1.1085 1.1078 1.1077 1.5537 1.1042 1.5581 1.1101 1.5261 1.1093 1.1117 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 14 15 18 20 21 22 23 3 3 3 14 14 15 4 4 4 13 13 16 5 5 5 13 13 17 1 1 1 2 2 14 1 1 1 15 15 22 6 6 6 19 19 20 2 2 2 18 18 31 7 7 7 18 18 21 8 8 8 20 20 23 9 9 10 11 11 11 21 21 24 12 12 23 1 2 3 4 5 6 7 8 9 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 17 19 35 36 37 39 40 41 42 44 14 15 25 15 25 25 13 16 26 16 26 26 13 17 27 17 27 27 2 14 28 14 28 28 15 22 29 22 29 29 19 20 30 20 30 30 18 31 32 31 32 32 18 21 33 21 33 33 20 23 34 23 34 34 10 17 17 21 24 38 24 38 38 23 43 43 111.7098 112.9547 105.9978 106.7479 108.1479 107.8995 108.1498 105.9233 109.9332 111.9843 108.2629 110.725 106.2994 110.7026 110.5708 110.1749 110.8963 108.0386 111.272 113.5798 107.1722 105.8027 104.6672 114.5529 110.5678 108.8852 109.5577 108.485 111.0691 110.2578 103.9545 110.655 109.5339 111.1935 112.2418 103.9877 109.0755 116.4977 107.3575 107.4332 113.286 113.0559 104.5784 116.2596 102.9386 105.0333 112.8338 108.9996 107.8851 110.344 107.4329 109.2559 109.6132 105.0072 102.9978 116.2657 111.4598 110.4576 108.8985 105.589 110.5238 116.3838 107.7643 107.6422 121.7907 112.3188 125.8904 111.4366 115.5246 107.1294 110.4882 105.6825 105.8892 124.2079 121.7468 114.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 17 16 16 16 19 19 19 16 16 16 35 35 35 36 36 36 37 37 37 39 39 39 40 40 40 41 41 41 42 42 44 44 44 3 3 3 15 15 15 25 25 25 3 3 3 14 14 14 25 25 25 4 4 4 13 13 13 26 26 26 5 5 5 13 13 13 27 27 27 1 1 15 15 29 29 6 6 6 20 20 20 30 30 30 6 6 6 19 19 19 30 30 30 7 7 7 18 18 18 33 33 33 8 8 8 20 20 20 34 34 34 11 11 21 21 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 16 16 16 17 17 17 16 16 16 19 19 19 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 21 21 21 22 22 23 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 2 14 28 15 22 29 1 14 28 18 31 32 14 15 25 13 16 26 13 17 27 19 20 30 18 21 33 20 23 34 10 17 21 24 38 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 1 2 28 1 2 28 1 2 28 1 22 29 1 22 29 1 22 29 9 10 9 10 9 10 2 31 32 2 31 32 2 31 32 7 21 33 7 21 33 7 21 33 8 23 34 8 23 34 8 23 34 11 24 38 11 24 38 11 24 38 12 43 12 43 12 66.1311 -56.9017 -176.1623 60.943 -172.2855 -57.9029 76.2475 -160.9485 -38.0133 162.9519 -74.0965 44.4331 82.9561 -38.57 -158.2284 -45.8677 -170.9434 73.3267 171.7005 52.5302 -70.4077 69.2206 -65.7439 -179.4454 48.9163 -76.6687 167.6572 40.0734 165.746 -78.1235 -1.1391 178.7743 92.169 -35.0009 -152.6877 64.9646 -173.1451 -56.6657 -173.4955 -51.6052 64.8742 -51.1085 70.7817 -172.7389 48.9756 171.8981 -69.6032 -71.1026 51.8199 170.3186 166.2797 -70.7978 47.7009 176.7672 53.4927 -68.4737 53.3019 -69.9725 168.061 -63.9772 172.7483 50.7819 59.524 -60.1898 179.3755 -57.2513 -176.9651 62.6002 -176.4218 63.8644 -56.5703 -99.1729 80.7362 24.8867 -155.2042 145.2809 -34.81 -63.1778 174.6229 55.6044 70.2745 -51.9248 -170.9433 -175.5139 62.2868 -56.7317 -97.1394 21.7022 149.4928 129.3045 -111.8539 15.9367 16.2864 135.128 -97.0814 -50.5154 -169.6521 69.4057 -171.8362 69.0271 -51.9151 59.8825 -59.2542 179.8036 175.7785 -54.3632 59.7456 -63.307 66.5512 -179.34 57.7001 -172.4417 -58.3328 3.6144 -176.8841 -124.0306 55.4709 121.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.1211999999999 AuxInfo=1/0/N:24,19,23,18,21,20,13,15,14,17,22,16,12,11,6,8,7,3,5,4,9,10,2,1/CRV:1.3,11.3,13.1,22.1/rA:44OOOOOOOOOO1OO1CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s5s13;s1s2s14;s1s15;s6;s2s18;s7s18;s8s20;s9s10s17;s11s21;s12s23;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s23;s6;s7;s8;s9;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301947 0.000000 4.197927 4.199380 0.000000 3.646734 2.746850 2.927102 0.000000 2.996921 4.420289 2.653237 4.193413 0.000000 5.112606 2.942825 6.408744 4.765220 7.198115 0.000000 4.807443 3.945382 7.134105 6.593719 6.881232 3.533225 0.000000 6.211478 4.966551 7.022726 7.044024 7.459712 4.020554 2.537008 0.000000 3.316686 5.170808 4.954883 6.164443 2.638668 7.681345 6.104727 7.051449 0.000000 2.896420 4.617903 6.158544 6.443717 4.189959 6.761475 4.720970 6.356195 2.237226 0.000000 4.719824 2.855579 4.220575 3.758005 5.604876 2.809614 4.292950 3.646630 6.531922 6.439750 0.000000 4.122083 3.635805 3.808520 4.870303 4.204215 4.838506 4.073951 3.507766 4.408706 4.754767 2.790823 0.000000 2.915136 2.888017 1.418172 2.463149 2.330696 5.310069 5.829669 6.030955 4.193511 4.992332 3.438407 2.978461 0.000000 2.447029 2.396852 2.419765 1.425558 2.875436 5.068867 6.080476 6.734781 4.757763 5.157210 3.931517 4.180588 1.545789 0.000000 2.491213 3.424546 2.441475 3.799937 1.429574 6.001064 5.592370 6.035834 2.666824 3.754760 4.335791 2.820042 1.548213 2.525949 0.000000 1.432352 1.427098 3.782069 2.371629 3.518129 4.313054 5.029496 6.194185 4.563912 4.277408 3.978128 4.238465 2.543388 1.543640 2.934071 0.000000 1.446408 2.792984 3.790043 4.181074 2.486246 5.364632 4.478609 5.498148 2.387329 2.470744 4.394049 3.000457 2.538208 2.897378 1.546554 2.421172 0.000000 4.171141 2.389430 6.286420 4.857491 6.546024 1.418463 2.452836 3.747546 6.644460 5.484991 3.206122 4.396590 5.004089 4.770693 5.353906 3.704191 4.424181 0.000000 3.002705 1.455449 5.654006 3.928099 5.641591 2.434925 3.414187 4.969149 5.945405 4.840306 3.650922 4.596089 4.327824 3.719993 4.669939 2.424485 3.683229 1.536027 0.000000 4.163884 2.801339 5.980885 5.308537 6.121738 2.454261 1.428977 2.443039 5.899511 4.880123 2.913844 3.253806 4.713066 4.947146 4.785606 4.057998 3.896575 1.550567 2.559033 0.000000 5.364775 3.766574 6.179949 5.791879 6.820883 2.680825 2.398857 1.428376 6.807359 6.117605 2.450507 3.181758 5.135365 5.638038 5.409379 5.093159 4.886652 2.579320 3.795941 1.548456 0.000000 2.318965 4.122598 5.013516 5.603546 3.032407 6.535277 4.922215 6.195856 1.384789 1.200225 5.780293 3.983211 3.925687 4.254642 2.593212 3.662840 1.522514 5.405580 4.699404 4.760326 5.851481 0.000000 5.299732 3.706690 5.035646 5.064865 6.131041 3.276020 3.699686 2.386171 6.576827 6.399697 1.420072 2.388869 4.235429 4.992716 4.743793 4.884435 4.678203 3.452852 4.275589 2.581941 1.551686 5.847211 0.000000 5.095225 4.139975 4.575974 5.409457 5.363677 4.560183 4.000694 2.715457 5.583068 5.744042 2.447649 1.212641 3.865127 4.988065 3.982967 5.020604 4.105094 4.367801 4.930044 3.159496 2.516709 5.090848 1.534111 0.000000 3.410630 2.658820 2.010247 2.685684 3.329689 4.555915 5.235580 5.116808 4.788910 5.338550 2.373232 2.292115 1.122939 2.217687 2.224741 2.894037 2.912385 4.407296 4.053435 4.015700 4.189417 4.367379 3.160887 2.937970 0.000000 2.751136 3.365907 2.661833 2.069762 2.593198 6.117076 6.991356 7.764125 4.726652 5.351518 5.035180 5.029504 2.203010 1.119286 2.831331 2.185392 3.324208 5.753243 4.563698 5.947595 6.714137 4.429040 6.069568 5.938843 3.139910 0.000000 3.442521 4.163901 2.775266 4.652252 2.082858 6.417123 5.667901 5.751384 2.717643 4.048758 4.467966 2.351541 2.215075 3.511422 1.117740 3.934832 2.194316 5.795509 5.367262 4.953456 5.352065 2.916536 4.589173 3.518411 2.534077 3.872248 0.000000 2.000699 2.124928 4.646202 2.740237 4.262008 4.650893 5.599340 7.012109 5.250149 4.744055 4.828211 5.323603 3.539316 2.246262 3.920115 1.108101 3.310010 4.060567 2.575305 4.724060 5.862114 4.311632 5.797068 6.064139 3.939384 2.537992 4.967411 0.000000 2.089619 2.459743 4.166922 4.386112 3.443362 4.557497 3.439292 4.376068 3.163479 2.804572 3.659631 2.290142 2.842308 3.339036 2.199519 2.708402 1.132453 3.593844 3.205195 2.836312 3.797861 2.169736 3.735051 3.243479 2.761673 4.041986 2.508334 3.654650 0.000000 4.904355 3.367944 7.381440 5.844050 7.478693 1.990446 2.486292 4.130214 7.336670 5.897894 4.252139 5.349716 6.073768 5.759936 6.320287 4.558390 5.241833 1.120580 2.180651 2.203212 3.193112 6.027257 4.345011 5.269329 5.515612 6.684764 6.759058 4.736534 4.421055 0.000000 2.664262 2.097345 6.082109 4.585049 5.567668 3.390284 3.345134 5.326347 5.470298 4.064785 4.520537 4.902869 4.696187 4.088116 4.699146 2.596868 3.444539 2.203793 1.105885 2.900105 4.358941 4.142182 4.970739 5.388885 4.597388 4.763471 5.414549 2.618052 3.088127 2.510930 0.000000 3.635294 2.075602 6.079727 3.862686 6.241647 2.597185 4.372919 5.848334 6.801859 5.735658 4.173943 5.526394 4.861415 3.967262 5.408989 2.770420 4.546173 2.190384 1.106442 3.514011 4.586633 5.589076 5.000776 5.813105 4.644614 4.726855 6.202075 2.540123 4.209710 2.596649 1.823486 0.000000 3.274350 2.361967 5.144961 4.812051 5.048497 3.196351 1.993995 2.959459 4.800558 3.974715 2.890173 2.474286 3.836785 4.200576 3.713704 3.381704 2.807544 2.226196 2.574982 1.126032 2.229984 3.708922 2.690473 2.777214 3.277768 5.137662 3.886978 4.195443 1.719553 3.027473 2.744905 3.644124 0.000000 6.128254 4.274257 6.918238 6.187029 7.745575 2.311347 2.954145 2.035628 7.850782 7.054333 2.842432 4.222984 5.914620 6.254325 6.358560 5.681099 5.828291 2.668545 4.079580 2.221260 1.118961 6.838778 2.200378 3.470870 4.936089 7.356634 6.375562 6.325657 4.769856 3.064262 4.763690 4.663452 3.140041 0.000000 4.322738 4.787640 0.995599 3.452544 2.173407 7.224074 7.748187 7.795184 4.692212 6.138672 5.157148 4.454363 1.994018 2.746898 2.520672 4.107499 3.949378 6.987662 6.216522 6.680790 7.004062 4.964594 5.927127 5.345478 2.855151 2.582075 2.899771 4.876535 4.553608 8.053212 6.512907 6.634079 5.762625 7.790130 0.000000 4.380868 3.488694 2.486969 0.990856 4.339807 5.269408 7.144910 7.275040 6.522245 7.056700 3.807176 4.925522 2.497539 1.989532 3.990103 3.225061 4.676227 5.502537 4.747986 5.808078 6.068372 6.118537 5.113697 5.393674 2.645413 2.503415 4.691207 3.703818 4.863682 6.538985 5.453380 4.734337 5.302452 6.465449 3.096299 0.000000 3.369184 5.086080 3.567559 5.142245 0.992387 7.853040 7.122284 7.797716 1.956328 3.838140 6.339649 4.606325 3.233944 3.781689 2.007223 4.191729 2.728162 7.071763 6.188669 6.538377 7.300406 2.739828 6.713240 5.806582 4.144954 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7.413358 5.963796 4.266085 5.147212 5.987486 2.725105 2.475322 9.441916 8.092006 9.610656 3.536120 4.500748 2.601018 0.000000 3.987069 6.120971 6.111019 7.199466 3.644538 9.013569 9.031250 9.285922 0.995279 2.408906 8.135040 6.119195 5.295078 5.754586 3.795382 5.384763 3.308948 7.963691 6.661373 8.037314 8.806257 1.985655 8.260607 7.213513 5.838175 5.612819 3.872853 5.935154 4.052773 8.426452 6.001846 7.072700 7.133851 9.733391 5.706756 7.574205 2.775598 9.165014 8.843214 9.807646 9.573038 0.000000 5.902768 4.555186 6.204715 6.109913 6.941749 5.270567 4.442950 2.459776 7.037631 5.948470 3.488481 2.069659 5.237651 5.937306 5.476980 5.672594 5.119778 4.726060 5.070288 3.534247 2.802466 5.921981 2.224253 1.111702 4.241780 6.977593 5.174879 6.601236 4.044783 5.593542 5.138456 6.138412 3.141785 3.783613 6.976754 6.399908 7.345002 2.499649 4.783583 5.137295 3.248056 7.656677 0.000000 3.851139 1.703334 4.244389 2.696574 5.328892 2.865712 4.620441 4.211681 6.358637 5.788886 1.014201 2.554320 3.185150 2.982239 4.161739 2.807887 3.923595 2.887852 2.735873 3.150709 2.973605 5.323109 2.056354 2.615496 2.496041 4.080436 4.613895 3.514677 3.306267 3.983368 3.496472 3.407664 3.325026 3.371345 5.040156 3.264588 6.021643 2.902723 2.101134 4.894546 4.855169 7.223737 3.690744 0.000000 0.3525765 0.1577425 0.1432324 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= 273 273 273 273 274 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14834 LenP2D= 46404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.74D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1369.80554163332 -1369.95409956035 -0.148557927028 -1370.14849270252 -0.194393142171 -1369.05955831825 1.088934384268 -1370.13439197692 -1.074833658675 -1370.26079043485 -0.126398457923 -1370.26143392819 -0.000643493344 -1370.26170725991 -0.000273331717 -1370.26173201104 -0.000024751133 -1370.26174650664 -0.000014495603 -1370.26167470895 0.000071797693 -1370.26167622855 -0.000001519600 -1370.26167593063 0.000000297917 -1370.26167631185 -0.000000381218 -1370.26167632594 -0.000000014091 -1370.26167632675 -0.000000000805 -1370.26167632684 -0.000000000096 -1370.26167632686 -0.000000000019 -1370.26167633 18 1.365635210202e+03 -8.365442696871e+03 3.056814404453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33562816e-01 1.28199493e+00 -2.88190445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 8 8 8 8 8 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 0.024224783 0.001872104 -0.018905229 -0.009741085 -0.007538228 0.013261235 0.007624702 -0.003469194 0.030761386 -0.009701166 -0.020472383 0.010999319 0.028348555 -0.001081938 0.005650003 -0.007200480 -0.028120797 0.019880349 -0.001911613 0.022337360 -0.026603779 -0.016629461 0.031491551 0.001495533 0.018010440 0.017961509 0.021581373 -0.014405732 0.002132972 -0.067702049 0.031033924 -0.018966822 0.000697813 0.055773764 0.018255656 -0.009508014 -0.009646090 0.003706378 -0.015275314 0.007808426 -0.000188629 -0.010108580 -0.018099892 0.007781206 0.001984581 0.006744852 0.003484293 0.007368659 -0.016724472 0.003002844 -0.000698471 0.006289891 -0.002158710 -0.012422258 -0.002476352 0.000355516 -0.008534740 0.012729748 -0.000509158 0.004856676 -0.010152457 -0.011718716 0.007098143 0.000384133 -0.004042267 0.048456667 -0.020649516 -0.004064639 0.009200804 -0.060598516 -0.017116864 0.007536766 0.018223371 0.002850312 -0.003418668 -0.006258098 0.008697436 -0.003215623 -0.001280032 -0.008932865 -0.004694819 -0.002603173 -0.002900993 0.005656821 0.016524526 0.006837220 0.005561648 0.006189528 0.006222806 0.005072579 -0.000818626 0.000627850 -0.002193939 -0.003059556 0.000024293 -0.004200100 -0.013851158 -0.010114366 -0.001691787 0.011789270 0.002287362 0.001509109 -0.002118881 0.001060561 -0.004970216 0.001953486 0.000628305 0.000707306 -0.004880751 -0.001308851 -0.000689343 0.002650868 0.010281430 -0.007424926 -0.004276087 0.002584403 -0.004743834 -0.001808699 -0.002525321 -0.002247415 0.000073899 -0.005592934 -0.000633863 -0.003444924 -0.003030334 -0.002308354 -0.004775770 0.006617220 0.003662481 -0.009265580 -0.007246578 -0.000807929 0.067702049 0.014908372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1370.30967322218 -1370.30972132289 -0.000048100713 -1370.30972147889 -0.000000155999 -1370.30972168489 -0.000000206007 -1370.30972174785 -0.000000062956 -1370.30972175333 -0.000000005477 -1370.30972175367 -0.000000000343 -1370.30972175368 -0.000000000009 -1370.30972175365 0.000000000027 -1370.30972175 9 1.364408628662e+03 -8.160472912217e+03 2.955052944700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13245 0.85924 0.95074 0.91878 1.26503 0.93794 1.19357 0.42593 0.15627 0.40357 1.13231 0.85948 0.93124 0.91941 1.02432 1.33491 1.07298 0.26104 0.48883 0.32684 1.13235 0.85944 0.94389 0.92469 1.04801 1.31645 1.07286 0.25669 0.52879 0.37582 1.13233 0.85946 0.94332 0.92508 1.25330 1.14606 1.04296 0.46604 0.41322 0.26576 1.13228 0.85956 0.93491 0.92497 0.96969 1.21470 1.27156 0.25597 0.44208 0.49517 1.13233 0.85948 0.94289 0.91081 1.31039 1.08856 1.04603 0.51766 0.38634 0.24259 1.13238 0.85944 0.94605 0.92622 1.15211 1.10763 1.16807 0.39458 0.33748 0.43554 1.13233 0.85949 0.94077 0.92775 1.16371 1.15554 1.12354 0.40120 0.41007 0.35336 1.13234 0.85944 0.94861 0.88992 1.08507 1.15604 1.21076 0.31943 0.40418 0.45789 1.13256 0.85910 0.98227 0.85234 1.20560 1.12033 1.04216 0.39360 0.34749 0.25413 1.13227 0.85953 0.93504 0.92396 1.04410 1.11339 1.30187 0.24693 0.40419 0.52469 1.13252 0.85917 0.97423 0.87040 1.08407 1.34375 0.94237 0.20319 0.45396 0.36186 1.17439 0.81393 0.73839 0.58066 0.94871 0.87143 0.74597 0.23988 0.05126 0.04931 1.17438 0.81399 0.73926 0.56574 0.91400 0.80153 0.85394 0.14378 0.06000 0.06367 1.17442 0.81404 0.73921 0.58885 0.71919 0.94458 0.89248 -0.03008 0.19442 0.10450 1.17459 0.81386 0.76529 0.53853 0.70408 0.82679 0.94374 0.05273 0.09582 0.09068 1.17437 0.81391 0.74029 0.61707 0.98010 0.74762 0.85081 0.18186 -0.00865 0.00930 1.17443 0.81397 0.73575 0.59850 0.87207 0.77605 0.90413 0.09765 0.05449 0.18387 1.17444 0.81407 0.74758 0.62298 0.89520 0.96781 0.71715 0.05610 0.17829 0.06091 1.17449 0.81398 0.74332 0.57622 0.80802 0.94340 0.78093 0.04265 0.21960 0.03581 1.17447 0.81405 0.74420 0.56350 0.81540 0.84924 0.87293 0.13344 0.09691 0.07931 1.17469 0.81381 0.81204 0.24658 0.76477 0.82682 0.82317 0.09326 0.15660 0.11367 1.17439 0.81401 0.74330 0.56358 0.85358 0.80224 0.91716 0.06329 0.05309 0.13581 1.17469 0.81391 0.80457 0.47385 0.87983 0.96173 0.61749 0.06580 0.15013 0.15654 0.51081 0.16302 0.51071 0.24210 0.51168 0.25625 0.51547 0.24142 0.50255 0.20273 0.51234 0.25358 0.51061 0.26071 0.51235 0.26461 0.51590 0.22430 0.51315 0.22748 0.47276 0.15885 0.47726 0.15502 0.46761 0.14190 0.50631 0.23462 0.45876 0.16592 0.48285 0.16195 0.47191 0.16266 0.46596 0.13207 0.50638 0.25360 0.44545 0.12464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O O O O 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 -0.243528 -0.351371 -0.458991 -0.447534 -0.500896 -0.437079 -0.459504 -0.467775 -0.463671 -0.189578 -0.485960 -0.225518 -0.213935 -0.130276 -0.141604 -0.006105 -0.106693 -0.210928 -0.234513 -0.138430 -0.143456 0.174593 -0.120450 -0.098539 0.326173 0.247196 0.232074 0.243111 0.294719 0.234085 0.228678 0.223034 0.259805 0.259362 0.368394 0.367717 0.390490 0.259069 0.375314 0.355192 0.365436 0.401963 0.240024 0.429908 0.00000 6.65296483e-01 9.43520471e-01 -7.92173704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6910 2.3982 -2.0135 3.5588 -123.9842 -143.2097 -148.0910 10.7440 0.5076 6.1822 14.4441 -4.7814 -9.6627 10.7440 0.5076 6.1822 55.2181 72.8814 -31.9013 72.8834 39.0429 -29.1041 -14.8115 -33.4649 2.8629 -20.1369 -5288.1816 -2145.5091 -2221.5742 -196.4948 -440.8420 -484.2701 -31.5042 -554.1791 70.1301 -1038.1476 -1223.2159 -696.7241 -26.5178 -216.3825 -190.4607 0 -1370.3097218 4.044E-9 2.164E-5 10.7388517,-3.554849,-7.1840027,7.9879205,0.377376,4.596349 C01 [X(C12H20O12)] 0.6652965 0.9435205 -0.7921737 @ -0.000001685 -0.000022685 -0.000004712 -0.000040855 -0.000025213 -0.000014919 0.000018781 -0.000005532 0.000003063 -0.000002825 0.000002022 0.000001151 -0.000032273 -0.000009875 0.000006273 -0.000004974 0.000029251 -0.000051558 -0.000010216 0.000012773 0.000013386 -0.000033943 0.000013673 -0.000017887 0.000018876 0.000015749 -0.000015206 0.000023732 -0.000013813 0.000034910 -0.000030825 0.000039438 0.000047283 -0.000020472 -0.000016058 -0.000001268 -0.000009659 -0.000018074 -0.000030283 -0.000015268 -0.000002278 -0.000000639 0.000042705 -0.000001653 0.000013518 0.000073955 0.000058676 0.000015164 0.000005727 0.000011640 -0.000019827 -0.000036743 -0.000083033 0.000049341 0.000007296 0.000024556 -0.000018148 -0.000004621 0.000023057 0.000044458 0.000043457 -0.000023382 -0.000017740 -0.000069834 0.000012920 -0.000016600 -0.000005119 -0.000037245 -0.000032667 0.000015922 0.000015229 0.000025870 0.000001132 0.000002144 -0.000003205 0.000007166 0.000003387 -0.000001964 -0.000004221 -0.000002593 0.000007898 -0.000007713 0.000001746 -0.000002697 0.000008148 0.000000201 -0.000008866 0.000012199 0.000006110 -0.000001369 -0.000007915 0.000002535 -0.000006319 -0.000012167 -0.000003488 -0.000005212 0.000004009 0.000000656 -0.000010523 0.000003930 -0.000003966 0.000004733 0.000011255 0.000001513 -0.000005412 0.000012257 -0.000007625 -0.000011293 -0.000000892 0.000001742 -0.000005123 -0.000002443 -0.000005989 0.000003734 0.000013349 0.000006873 0.000013262 -0.000004577 0.000005291 0.000010619 0.000004609 -0.000005331 0.000025272 -0.000003034 0.000007023 -0.000005626 0.000004181 -0.000008268 0.000002158 0.000029590 -0.000002103 -0.000013032 336.1211999999999 AuxInfo=1/0/N:24,19,23,18,21,20,13,15,14,17,22,16,12,11,6,8,7,3,5,4,9,10,2,1/CRV:1.3,11.3,13.1,22.1/rA:44OOOOOOOOOO1OO1CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s5s13;s1s2s14;s1s15;s6;s2s18;s7s18;s8s20;s9s10s17;s11s21;s12s23;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s23;s6;s7;s8;s9;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000196628 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H20O12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.1211999999999 0 1 AuxInfo=1/0/N:24,19,23,18,21,20,13,15,14,17,22,16,12,11,6,8,7,3,5,4,9,10,2,1/CRV:1.3,11.3,13.1,22.1/rA:44OOOOOOOOOO1OO1CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s5s13;s1s2s14;s1s15;s6;s2s18;s7s18;s8s20;s9s10s17;s11s21;s12s23;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s23;s6;s7;s8;s9;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15963.inp" -scrdir="/scratch/" chk=000196628-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 000196628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000092 0.078590 0.026044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2470.7015914322 280 656 280 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.1211999999999 AuxInfo=1/0/N:24,19,23,18,21,20,13,15,14,17,22,16,12,11,6,8,7,3,5,4,9,10,2,1/CRV:1.3,11.3,13.1,22.1/rA:44OOOOOOOOOO1OO1CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s5s13;s1s2s14;s1s15;s6;s2s18;s7s18;s8s20;s9s10s17;s11s21;s12s23;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s23;s6;s7;s8;s9;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409420 0.000000 4.245719 4.444403 0.000000 3.721119 2.792261 2.926198 0.000000 3.034769 4.657187 2.694198 4.301444 0.000000 5.316696 3.043857 6.882187 4.498976 7.643853 0.000000 6.352806 4.615310 8.629771 7.035839 8.860453 3.347678 0.000000 6.913146 5.033951 7.893104 6.903042 8.669962 4.277812 2.701285 0.000000 3.204914 5.313535 5.134510 6.236075 2.713428 8.278305 8.547321 8.700072 0.000000 3.078115 4.630652 6.203397 6.533421 4.384911 7.184810 6.730945 7.216439 2.320628 0.000000 4.858082 2.644470 4.857320 3.335839 6.222346 2.775932 4.495640 3.712492 7.279431 6.631711 0.000000 4.151604 3.170825 4.253061 4.428175 4.906148 4.974383 5.161117 3.990072 5.357411 4.738717 2.870262 0.000000 2.942735 3.109307 1.467823 2.472905 2.381957 5.794937 7.316958 6.813333 4.305516 4.962613 3.974496 3.194808 0.000000 2.464293 2.463492 2.441495 1.457403 2.969955 5.031923 7.046530 7.029361 4.792725 5.252096 3.876740 4.016941 1.544506 0.000000 2.520513 3.653691 2.476622 3.826914 1.466686 6.620357 7.596291 7.242890 2.814424 3.758758 5.022422 3.449698 1.541864 2.539013 0.000000 1.465341 1.457049 3.833184 2.424268 3.596845 4.247723 5.969628 6.443473 4.531134 4.393754 3.804954 3.947560 2.578916 1.537857 2.976142 0.000000 1.489822 2.948599 3.816067 4.194407 2.534832 5.932885 6.521315 6.589106 2.442083 2.469677 4.855669 3.291743 2.512013 2.883278 1.545918 2.445787 0.000000 4.532053 2.519339 6.823869 4.799403 7.126322 1.458959 2.499556 3.894250 7.318794 5.963224 3.100828 4.421723 5.538825 4.903236 6.041994 3.805170 5.084915 0.000000 3.067422 1.482357 5.907198 4.019812 5.826635 2.506573 3.729032 4.933083 5.999926 4.845908 3.407976 4.156185 4.553683 3.780389 4.889896 2.450527 3.848997 1.541497 0.000000 5.131869 3.230189 7.141907 5.610744 7.492557 2.523295 1.493022 2.458796 7.446119 5.879490 3.128579 3.837863 5.845698 5.610921 6.217187 4.639397 5.259357 1.565197 2.638377 0.000000 5.936599 3.817629 6.990740 5.624398 7.841698 2.871145 2.417532 1.467785 8.134161 6.802144 2.485511 3.552793 5.884837 5.866440 6.486834 5.262681 5.845940 2.648812 3.728165 1.553707 0.000000 2.377268 4.221644 5.075146 5.671090 3.143507 7.071562 7.145421 7.403603 1.412079 1.242230 6.226089 4.358821 3.925657 4.305579 2.613122 3.716451 1.527087 6.022874 4.777699 6.081962 6.844697 0.000000 5.445123 3.396451 5.658351 4.645536 6.830659 3.378060 3.862588 2.410677 7.491019 6.555934 1.449029 2.462220 4.706289 4.923686 5.469343 4.692910 5.161337 3.339503 3.919708 2.644499 1.558133 6.342802 0.000000 5.046030 3.568957 5.266151 4.999119 6.120979 4.533166 4.387726 2.805553 6.498432 5.585856 2.516823 1.256190 4.259725 4.870226 4.672385 4.668315 4.378415 4.077455 4.266640 3.184485 2.534032 5.393164 1.526096 0.000000 3.429818 2.912455 2.066511 2.675821 3.343820 5.307432 6.652474 5.863988 4.885817 5.151979 3.143932 2.266860 1.099889 2.188387 2.181024 2.928196 2.841831 5.085387 4.363231 5.174678 5.008898 4.280985 3.724708 3.254273 0.000000 2.693474 3.381622 2.623700 2.129008 2.624898 5.925778 7.996473 8.113523 4.677652 5.514634 4.969346 5.003027 2.152338 1.110839 2.784107 2.128238 3.267864 5.787779 4.535808 6.597639 6.946426 4.475517 6.033907 5.931164 3.075365 0.000000 3.459386 4.374081 2.810074 4.631091 2.127655 7.221621 7.877953 7.212065 2.996440 3.929420 5.350601 3.272746 2.180605 3.494155 1.109921 3.950844 2.170213 6.605007 5.600554 6.531083 6.653464 2.891447 5.559854 4.527159 2.441941 3.819135 0.000000 2.037184 2.102784 4.616909 2.764138 4.274893 4.267748 6.266017 7.091209 5.152855 4.998188 4.438962 4.988649 3.528430 2.194483 3.927158 1.105316 3.352825 3.936078 2.547664 5.060044 5.822921 4.412662 5.435537 5.601741 3.956120 2.414330 4.960993 0.000000 2.126983 2.583610 4.122404 4.283416 3.448973 5.344553 5.627952 5.519837 3.290540 2.660075 4.143057 2.340709 2.732835 3.221418 2.153471 2.676675 1.107330 4.438813 3.446658 4.361849 4.868683 2.138083 4.222915 3.349061 2.610992 3.898789 2.442143 3.675244 0.000000 5.104784 3.401401 7.807679 5.695538 7.900377 2.042423 2.402993 4.478770 7.867926 6.342256 4.187633 5.419592 6.494503 5.755645 6.888290 4.515254 5.793776 1.108505 2.090503 2.139788 3.413884 6.555096 4.353824 5.057673 6.118254 6.543296 7.488769 4.445758 5.213522 0.000000 2.872355 2.119845 6.304511 4.809596 5.789394 3.451557 3.740465 5.126293 5.461089 4.008776 4.204817 4.278792 4.870816 4.271712 4.857799 2.818009 3.559571 2.188765 1.107767 2.847929 4.154535 4.166068 4.447891 4.477605 4.736822 4.933528 5.504982 2.983104 3.167173 2.435604 0.000000 3.314615 2.105426 6.240405 4.034357 6.103306 2.704743 4.469427 5.893213 6.418034 5.446584 4.073230 5.129165 4.983224 3.904224 5.387183 2.570470 4.417218 2.150862 1.107664 3.549705 4.613834 5.316599 4.812624 5.289523 4.971369 4.471161 6.233957 2.176161 4.246458 2.352091 1.806485 0.000000 4.629395 3.148255 6.878726 5.731297 6.936824 3.419051 2.046973 2.718364 6.603368 4.917286 3.519034 3.338212 5.514742 5.458047 5.632052 4.436596 4.562929 2.221227 2.695163 1.104249 2.198336 5.216343 2.910317 2.881219 4.882333 6.408388 5.862149 4.989559 3.613824 2.750687 2.526451 3.742808 0.000000 6.601734 4.312734 7.508695 5.821399 8.553126 2.523162 2.705283 2.128181 9.029298 7.752351 2.699985 4.471445 6.489317 6.300449 7.259016 5.744921 6.676504 2.817728 4.119977 2.167653 1.110077 7.754456 2.169899 3.472710 5.639349 7.366274 7.505440 6.163101 5.768047 3.459723 4.725195 4.814012 3.092939 0.000000 4.287987 4.971655 0.996909 3.501597 2.120859 7.584205 9.302537 8.712190 4.761819 6.163752 5.736768 4.967406 1.988693 2.771738 2.464330 4.110580 3.894031 7.443578 6.378405 7.828983 7.809771 4.961121 6.536330 6.063752 2.849471 2.560229 2.859734 4.799256 4.435837 8.369421 6.679957 6.631938 7.495325 8.360362 0.000000 4.428347 3.653750 2.448163 0.993483 4.365857 5.281244 7.792943 7.376989 6.586779 7.117217 3.749544 4.703047 2.518028 1.986325 3.996744 3.273950 4.685317 5.658523 4.955558 6.344189 6.170841 6.164070 5.017258 5.310578 2.725620 2.453526 4.673569 3.683499 4.797811 6.600108 5.721504 5.022403 6.451031 6.357822 3.088946 0.000000 3.239869 5.191144 3.656868 5.188204 0.993686 8.227427 9.176276 9.100856 1.935477 3.950527 6.940125 5.384362 3.255477 3.792927 2.011586 4.134135 2.665121 7.566010 6.213261 7.882089 8.350825 2.745566 7.437339 6.612539 4.128385 3.418594 2.450617 4.753278 3.664629 8.262568 6.004679 6.500015 7.223371 9.126422 3.054030 5.325887 0.000000 6.455870 4.417064 6.100959 5.243253 7.572254 4.086318 4.553714 2.586767 8.381805 7.542173 2.068122 3.134243 5.358106 5.685873 6.223476 5.651384 6.095012 4.288220 4.981677 3.541937 2.143076 7.293740 1.109311 2.118137 4.313560 6.790230 6.207925 6.393746 5.166800 5.257944 5.549600 5.820020 3.886254 2.426716 7.039003 5.451680 8.226816 0.000000 5.161676 2.770615 6.124554 3.833880 7.165976 1.008850 3.837732 4.113404 8.043126 7.147517 1.862054 4.370210 5.137538 4.498777 6.109697 3.986647 5.627274 2.012732 2.760226 2.744756 2.652858 6.897147 2.710126 3.950501 4.568676 5.464576 6.658488 4.183935 5.019998 2.885619 3.760966 3.096753 3.539346 2.363442 6.893209 4.514758 7.827913 3.352087 0.000000 6.871539 4.968823 9.050953 7.194651 9.430208 3.055380 0.994022 3.166012 9.287277 7.544199 4.668643 5.819858 7.786172 7.375625 8.206846 6.324660 7.182436 2.579812 4.007049 2.035140 2.711564 7.899111 4.205299 5.004504 7.132161 8.317021 8.559835 6.498640 6.337017 2.303341 4.210255 4.563104 2.870927 2.579735 9.750674 7.959918 9.803894 4.794240 3.680426 0.000000 7.249022 5.436074 8.662163 7.534891 9.242604 4.442894 2.112093 0.996405 9.056085 7.374046 4.438852 4.725239 7.499947 7.611434 7.834934 6.855285 7.018947 3.921019 5.067360 2.441420 1.987383 7.706990 3.259314 3.625727 6.612425 8.667545 7.849357 7.413358 5.963796 4.266085 5.147213 5.987486 2.725106 2.475322 9.441917 8.092006 9.610656 3.536119 4.500747 2.601017 0.000000 3.987069 6.120971 6.111019 7.199466 3.644537 9.013569 9.031250 9.285922 0.995279 2.408906 8.135041 6.119195 5.295078 5.754585 3.795382 5.384763 3.308949 7.963690 6.661374 8.037314 8.806257 1.985655 8.260607 7.213513 5.838175 5.612819 3.872853 5.935155 4.052773 8.426452 6.001846 7.072700 7.133850 9.733391 5.706756 7.574205 2.775599 9.165014 8.843214 9.807646 9.573038 0.000000 5.902768 4.555186 6.204714 6.109912 6.941749 5.270567 4.442950 2.459776 7.037631 5.948470 3.488481 2.069659 5.237651 5.937306 5.476980 5.672593 5.119778 4.726059 5.070288 3.534246 2.802466 5.921981 2.224253 1.111701 4.241780 6.977592 5.174879 6.601236 4.044783 5.593542 5.138456 6.138412 3.141785 3.783613 6.976753 6.399908 7.345002 2.499648 4.783582 5.137295 3.248057 7.656677 0.000000 3.851139 1.703334 4.244388 2.696575 5.328892 2.865712 4.620441 4.211681 6.358636 5.788885 1.014202 2.554319 3.185151 2.982240 4.161739 2.807888 3.923595 2.887851 2.735872 3.150708 2.973605 5.323109 2.056354 2.615495 2.496041 4.080436 4.613895 3.514677 3.306266 3.983368 3.496472 3.407664 3.325026 3.371345 5.040156 3.264589 6.021643 2.902723 2.101134 4.894546 4.855169 7.223737 3.690743 0.000000 C12H20O12 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 0 336.1211999999999 AuxInfo=1/0/N:24,19,23,18,21,20,13,15,14,17,22,16,12,11,6,8,7,3,5,4,9,10,2,1/CRV:1.3,11.3,13.1,22.1/rA:44OOOOOOOOOO1OO1CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s5s13;s1s2s14;s1s15;s6;s2s18;s7s18;s8s20;s9s10s17;s11s21;s12s23;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s23;s6;s7;s8;s9;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3525765 0.1577425 0.1432323 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= 17020 NPrTT= 87300 LenC2= 14834 LenP2D= 46404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.74D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1369.85908839494 -1369.99533379515 -0.136245400211 -1370.15563461997 -0.160300824823 -1368.69517159687 1.460463023103 -1370.13598200338 -1.440810406512 -1370.30586009529 -0.169878091912 -1370.30944444577 -0.003584350473 -1370.30987186704 -0.000427421272 -1370.30994670914 -0.000074842105 -1370.30997559530 -0.000028886159 -1370.30973365323 0.000241942076 -1370.30973461016 -0.000000956929 -1370.30973424390 0.000000366252 -1370.30973533782 -0.000001093912 -1370.30973548464 -0.000000146819 -1370.30973548595 -0.000000001312 -1370.30973548625 -0.000000000303 -1370.30973548636 -0.000000000109 -1370.30973549 18 1.364408478280e+03 -8.160472646420e+03 2.955052841221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 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= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 2.10D+02 3.94D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.04D+02 2.75D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.83D-01 3.73D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.90D-04 7.57D-04. 96 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.52D-08 1.25D-05. 7 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.73D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.36D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.075 -2.455 162.498 4.749 0.307 144.759 314.949 -10.368 277.940 6.635 1.595 239.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8640.700S 2017-10-31T10:35:48.000+01:00 -18.84879 -18.80943 -18.80165 -18.80119 -18.79276 -18.79258 -18.77400 -18.77168 -18.77089 -18.76479 -18.76467 -18.75715 -10.07117 -10.02328 -10.00699 -9.98949 -9.97880 -9.97876 -9.97707 -9.97598 -9.97579 -9.97135 -9.96381 -9.95798 -1.05111 -1.00304 -0.98634 -0.97319 -0.96887 -0.95867 -0.94910 -0.94161 -0.93754 -0.93306 -0.92412 -0.92028 -0.74097 -0.73372 -0.72174 -0.69971 -0.65988 -0.64140 -0.60179 -0.59339 -0.58273 -0.56683 -0.54311 -0.53394 -0.50206 -0.49909 -0.48670 -0.48395 -0.48012 -0.47322 -0.46158 -0.45321 -0.44701 -0.44268 -0.43681 -0.43052 -0.42425 -0.42094 -0.41714 -0.41533 -0.40582 -0.39443 -0.39100 -0.39006 -0.37772 -0.37202 -0.36234 -0.35680 -0.34949 -0.34822 -0.32254 -0.31422 -0.31266 -0.31091 -0.30370 -0.29936 -0.29400 -0.28603 -0.27823 -0.26849 -0.26591 -0.25846 -0.25228 -0.24441 -0.24268 -0.23987 -0.23692 -0.22959 -0.21718 -0.21378 -0.10102 -0.09435 -0.00018 0.00579 0.01364 0.02970 0.03924 0.05177 0.06051 0.06931 0.07493 0.07958 0.08769 0.09063 0.09282 0.10270 0.10959 0.11270 0.11613 0.11929 0.12533 0.12846 0.13238 0.13483 0.14403 0.14638 0.15134 0.15683 0.16212 0.16397 0.16502 0.17552 0.18284 0.18765 0.19601 0.20079 0.20588 0.21267 0.21739 0.21916 0.23645 0.23961 0.25038 0.26020 0.27460 0.27584 0.28261 0.29922 0.30153 0.31060 0.31968 0.32446 0.32832 0.33578 0.34125 0.34410 0.35720 0.36198 0.37225 0.37907 0.38994 0.39503 0.39894 0.40315 0.40592 0.41179 0.42546 0.43502 0.44495 0.44631 0.45682 0.45961 0.46519 0.47762 0.49073 0.50125 0.50599 0.51912 0.53634 0.55258 0.55547 0.57214 0.59502 0.60284 0.61423 0.62646 0.62919 0.64155 0.64639 0.65810 0.66884 0.69232 0.71187 0.72557 0.73992 0.75151 0.75989 0.77006 0.77682 0.79175 0.80173 0.80660 0.81222 0.82149 0.82889 0.84895 0.85826 0.86863 0.87511 0.88045 0.89358 0.90283 0.91135 0.91648 0.92600 0.92968 0.94529 0.95483 0.96799 0.97899 0.98803 0.99705 1.00402 1.01227 1.01905 1.03156 1.04199 1.05640 1.06712 1.08002 1.09881 1.10923 1.11544 1.12674 1.13922 1.14720 1.15244 1.17438 1.19137 1.21077 1.23143 1.25653 1.27808 1.32327 1.32839 1.33303 1.36839 1.38157 1.44561 1.50085 1.56177 1.63796 1.64683 1.65289 1.68486 1.71279 1.72760 1.74280 1.78756 1.79257 1.80751 1.87488 22.34705 22.38980 22.44305 22.48963 22.51676 22.52684 22.58034 22.58645 22.60802 22.62682 22.64049 22.65171 41.40932 41.46411 41.48053 41.48510 41.49956 41.51118 41.51537 41.52273 41.52938 41.55004 41.56759 41.58219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O O O O 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 -0.243607 -0.351436 -0.458993 -0.447603 -0.500868 -0.437065 -0.459502 -0.467744 -0.463650 -0.189624 -0.485917 -0.225474 -0.214154 -0.129900 -0.141698 -0.006123 -0.106316 -0.210992 -0.234469 -0.138454 -0.143466 0.174532 -0.120469 -0.098563 0.326229 0.247126 0.232068 0.243065 0.294658 0.234087 0.228659 0.223050 0.259850 0.259344 0.368394 0.367718 0.390490 0.259049 0.375307 0.355184 0.365437 0.401955 0.239988 0.429897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O O O O O C C C C C C C C C C C C -0.243607 -0.351436 -0.090599 -0.079885 -0.110378 -0.061759 -0.104318 -0.102307 -0.061695 -0.189624 -0.056020 -0.225474 0.112075 0.117225 0.090370 0.236943 0.188342 0.023095 0.217241 0.121396 0.115878 0.174532 0.138579 0.141425 0.00000 6.90815083e-01 1.21216803e+00 -1.16881076e-01 1.99075335e+02 -2.45546204e+00 1.62497806e+02 4.74932683e+00 3.06977862e-01 1.44758766e+02 -7.1126 -5.2524 -3.7920 -0.0003 0.0005 0.0006 17.0300 20.6274 26.8789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9581 20.4171 26.8101 48.5920 55.1545 77.5742 82.6934 98.3528 108.6878 120.1122 142.1253 153.8139 156.9402 191.7013 205.1480 219.4963 228.2582 234.3650 256.2985 262.1587 284.1996 293.0741 302.6974 308.1615 312.5476 339.9810 355.8766 362.0132 390.5220 400.4778 405.3090 442.2461 479.1050 486.0344 498.6720 538.8151 556.9082 558.8546 563.5869 577.2735 591.3327 615.7565 661.0750 669.0295 686.3088 689.0973 700.1899 708.5997 748.4582 786.3076 807.0692 827.6682 834.6082 862.0346 875.0688 878.7154 917.6493 925.8529 933.0092 943.2772 973.4637 984.0310 999.9987 1005.1318 1020.1416 1036.2553 1055.3273 1069.0694 1077.6729 1083.8391 1091.9824 1099.5652 1111.8067 1125.8032 1173.9244 1194.8685 1210.2586 1227.8403 1234.6805 1248.1513 1254.5023 1265.6557 1266.8938 1275.4575 1278.7456 1286.2442 1296.0235 1296.9068 1308.1803 1314.9190 1324.0379 1335.6566 1342.7044 1348.5512 1360.4635 1369.7311 1373.7291 1380.9241 1388.9181 1392.5945 1396.0406 1401.8749 1425.3628 1462.3048 1629.1110 1687.8045 2972.3637 2975.5189 2977.9788 2978.1939 2980.6757 2995.2158 3002.8486 3020.6415 3037.6263 3043.5340 3053.7682 3099.7482 3147.5900 3253.8174 3478.4998 3480.6573 3505.5293 3516.9899 3525.0118 3531.2661 7.4103 6.9755 8.6864 5.9979 5.7218 7.2287 7.6195 9.6965 5.4196 5.2947 6.8557 6.0484 6.5310 6.3914 5.1338 6.2602 5.1356 6.2033 5.5940 5.1146 7.3774 5.8740 5.9019 3.6027 5.3990 5.1688 4.2257 7.9322 1.1062 5.5640 4.3160 1.1518 3.7708 3.9648 1.2270 3.7534 1.2702 2.6745 2.8726 2.7737 1.1956 2.2185 3.5395 3.0598 2.9070 2.9560 3.2277 2.1388 4.0533 3.7869 4.4623 2.2769 2.1471 4.5498 2.7860 2.6086 4.1308 3.7216 3.5864 2.8633 3.2523 3.2448 6.8249 2.7578 3.5840 5.3530 3.2074 2.4260 4.0869 2.7020 3.4318 2.2486 2.2950 2.4247 1.2111 1.2815 1.1916 1.1671 1.1831 1.2171 1.2434 1.6955 1.3773 1.2838 1.3709 1.2644 1.2727 1.2816 1.3221 1.2615 1.2929 1.2570 1.2970 1.1927 1.2184 1.3902 1.2764 1.6284 1.2890 1.3823 1.4425 1.5421 1.1374 1.0802 8.3925 9.4152 1.0834 1.0828 1.0704 1.0747 1.0846 1.0845 1.0820 1.0831 1.0875 1.1047 1.0896 1.0870 1.0698 1.0667 1.0644 1.0646 1.0658 1.0639 1.0658 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