Gaussian 09 GINC-KIMIK2075 CBGUSER 000251057 EM64L-G09RevD.01 9-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 216.1479999999999 0 1 AuxInfo=1/0/N:13,10,14,9,6,8,16,5,17,15,11,7,12,4,3,1,2/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s8;s6;s1;s2s11;s9;s12;s2;s15;s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22451.inp" -scrdir="/scratch/" chk=000251057.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 000251057 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 7 11 12 15 17 47 5 6 7 18 8 19 20 10 21 22 23 24 9 25 26 13 27 28 29 30 31 12 32 33 14 34 35 36 37 38 39 40 16 41 42 17 43 44 45 46 1.4513 1.4463 1.4515 1.447 1.4436 0.9747 1.5399 1.5417 1.5405 1.1235 1.5341 1.1067 1.1081 1.5262 1.1075 1.1109 1.1031 1.102 1.5354 1.107 1.1075 1.5271 1.1076 1.1075 1.0962 1.0957 1.0959 1.5399 1.1065 1.101 1.5229 1.1148 1.0957 1.096 1.0959 1.097 1.0946 1.0977 1.5267 1.1038 1.1035 1.5262 1.1106 1.1112 1.1042 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 12 17 5 5 5 6 6 7 4 4 4 8 8 19 4 4 4 10 10 21 1 1 1 4 4 23 5 5 5 9 9 25 8 8 8 13 13 27 6 6 6 29 29 30 1 1 1 12 12 32 2 2 2 11 11 14 9 9 9 35 35 36 12 12 12 38 38 39 2 2 2 16 16 41 15 15 15 17 17 43 3 3 3 16 16 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 15 47 6 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 4 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 11 14 34 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 113.5603 114.8193 110.091 113.6619 109.7369 108.4824 110.9215 107.0877 106.648 112.2049 110.0034 109.4062 109.8766 109.291 105.8564 114.712 109.0115 107.9263 109.4485 109.4961 105.8688 103.3396 108.3251 109.566 112.6913 112.8496 109.7762 111.4361 109.9922 109.9289 109.8111 109.7634 105.7525 111.6686 109.8978 109.8828 109.6812 109.7059 105.8379 111.6045 110.9727 111.6538 107.4526 107.5388 107.3999 103.2599 110.5579 108.9041 110.6029 113.504 109.8299 101.9694 110.0011 109.58 113.3246 109.8486 111.6704 111.1912 111.5989 111.619 107.4133 107.4295 107.3597 111.0964 111.8618 111.0905 107.5058 107.9523 107.1316 103.3209 109.362 108.727 112.5688 112.5534 110.0201 111.5593 110.3389 110.2534 110.2208 110.1461 104.0732 104.1169 108.8909 108.6934 112.4305 112.4476 109.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 15 15 15 12 12 12 47 47 47 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 32 32 32 33 33 33 2 2 2 11 11 11 34 34 34 2 2 2 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 11 11 11 12 12 12 15 15 15 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 23 24 12 32 33 11 14 34 16 41 42 16 45 46 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 9 25 26 9 25 26 9 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 35 36 37 35 36 37 35 36 37 2 14 34 2 14 34 2 14 34 38 39 40 38 39 40 38 39 40 17 43 44 17 43 44 17 43 44 3 45 46 3 45 46 3 45 46 -175.1439 65.1087 -54.6256 -168.1105 -49.7841 70.9724 -161.6248 77.8522 -45.2788 172.8215 52.7385 -67.4131 -178.1703 -58.0441 61.78 -64.2715 58.3716 174.2539 170.8803 -66.4767 49.4057 54.7222 177.3653 -66.7523 -55.2564 67.8527 -177.6009 68.954 -167.9369 -53.3906 -175.0445 -51.9353 62.611 -153.8437 -37.1397 87.9007 79.7404 -163.5555 -38.5151 -36.5328 80.1713 -154.7883 -177.0315 -55.0059 61.047 60.2538 -177.7206 -61.6678 -55.4909 66.5347 -177.4125 63.4395 -176.7411 -56.9555 -59.4348 60.3846 -179.8298 -175.0696 -55.2502 64.5354 -179.5959 58.4519 -57.6228 58.2739 -63.6783 -179.753 -57.5787 -179.5309 64.3945 -179.9528 -60.0389 60.0992 -57.876 62.0379 -177.824 57.9723 177.8862 -61.9757 135.9158 -105.9092 19.765 17.6208 135.7958 -98.53 -106.3444 11.8307 137.5048 166.7785 -73.0769 46.5878 53.3697 173.5143 -66.821 -71.3249 48.8197 168.4844 178.9175 -58.2074 56.1985 -63.2189 59.6561 174.062 61.8145 -175.3104 -60.9045 -178.9202 63.3701 -61.4374 58.1373 -59.5724 175.6201 -56.1398 -173.8495 61.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 13203 NPrTT= 64708 LenC2= 10597 LenP2D= 32443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.97D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00275 0.00288 0.00311 0.00336 0.00340 0.00371 0.00407 0.00419 0.00439 0.00453 0.00720 0.00971 0.01042 0.01109 0.01268 0.03293 0.03309 0.03423 0.03475 0.03505 0.03646 0.04449 0.04655 0.04690 0.04773 0.04797 0.04812 0.04864 0.04955 0.05042 0.05265 0.05400 0.05451 0.05479 0.05491 0.05532 0.05559 0.05593 0.05623 0.05702 0.05812 0.05840 0.05919 0.06097 0.07451 0.08271 0.08349 0.08395 0.08618 0.08798 0.10921 0.11016 0.11054 0.11338 0.12089 0.12225 0.12253 0.12430 0.12525 0.13448 0.13491 0.13517 0.13696 0.15688 0.15850 0.15957 0.15996 0.15999 0.16002 0.16003 0.16021 0.16062 0.16118 0.16365 0.17018 0.17338 0.20035 0.21613 0.21878 0.21904 0.21952 0.22022 0.22488 0.22697 0.23107 0.23814 0.25268 0.26820 0.28459 0.28941 0.28979 0.29248 0.29416 0.29615 0.29734 0.29792 0.29823 0.30379 0.31148 0.31966 0.32100 0.32497 0.32532 0.32658 0.32798 0.32853 0.32861 0.32874 0.32906 0.32933 0.32985 0.32998 0.33138 0.33205 0.33235 0.33320 0.33352 0.33481 0.33552 0.33907 0.34024 0.34098 0.34136 0.34158 0.34158 0.34178 0.34210 0.34272 0.38082 0.38209 0.38313 0.39073 0.44353 0.52175 RFO step: Lambda=-1.55660959D-08. 1 2 3 0.00166411 0.00000132 0.00000000 0.00000062 0.00000001 0.00000001 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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.77440 2.76852 2.79306 2.77106 2.78326 1.87140 2.93625 2.93868 2.90995 2.09960 2.92002 2.09780 2.09925 2.92115 2.09303 2.09003 2.10473 2.10542 2.92193 2.09823 2.09506 2.91761 2.09633 2.09659 2.08967 2.08923 2.08924 2.90166 2.09875 2.10227 2.90577 2.10386 2.08932 2.09099 2.09100 2.08630 2.08729 2.08884 2.89763 2.10671 2.10227 2.89462 2.08751 2.08800 2.10294 2.10283 1.96218 1.99285 1.90959 1.99075 1.90597 1.88165 1.95339 1.86553 1.86017 1.99902 1.91672 1.89506 1.90370 1.89362 1.84970 2.01518 1.89720 1.87718 1.90479 1.90429 1.85891 1.89816 1.91305 1.91440 1.92165 1.93757 1.87896 1.96816 1.91012 1.91935 1.90723 1.89985 1.85571 1.97151 1.90588 1.90395 1.91248 1.91238 1.85391 1.95503 1.92664 1.94859 1.87532 1.88259 1.87207 1.87580 1.93504 1.93224 1.91059 1.91773 1.89250 1.81074 1.96996 1.90757 1.96270 1.89267 1.91625 1.94700 1.93673 1.93703 1.88142 1.88127 1.87759 1.90302 1.95482 1.92172 1.89132 1.89606 1.89582 1.86694 1.91616 1.92926 1.93771 1.92975 1.88449 1.95949 1.91114 1.90539 1.90725 1.90538 1.87318 1.85998 1.93272 1.93288 1.92498 1.92404 1.88961 -3.09936 1.08213 -0.97734 3.11802 -1.07770 1.02350 -2.92224 1.23159 -0.90615 3.02741 0.92332 -1.15383 -3.14156 -1.04768 1.04879 -1.01619 1.13262 -3.13542 3.06702 -1.06735 0.94779 1.05252 -3.08185 -1.06670 -1.01716 1.12944 3.13558 1.15772 -2.97887 -0.97273 -3.09504 -0.94844 1.05770 -3.04110 -0.94472 1.13427 1.02081 3.11719 -1.08701 -1.01286 1.08351 -3.12068 -3.05373 -0.92693 1.10549 1.07365 -3.08273 -1.05031 -0.93372 1.19308 -3.05768 1.06682 -3.12737 -1.04668 -1.07575 1.01325 3.09393 -3.10049 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-0.00053 -0.00053 -0.00004 -0.00002 -0.00004 0.00010 0.00012 0.00010 0.00004 0.00007 0.00004 -0.00012 -0.00012 -0.00015 -0.00006 -0.00006 -0.00009 0.00001 0.00001 -0.00002 -0.00010 -0.00008 -0.00006 -0.00012 -0.00011 -0.00009 -0.00012 -0.00010 -0.00009 -0.00014 -0.00016 -0.00014 -0.00016 -0.00018 -0.00016 -0.00018 -0.00019 -0.00018 0.00030 0.00031 0.00027 0.00035 0.00036 0.00032 0.00027 0.00028 0.00024 0.00039 0.00041 0.00037 0.00039 0.00041 0.00037 0.00043 0.00044 0.00040 0.00068 0.00074 0.00069 0.00069 0.00075 0.00070 0.00069 0.00074 0.00070 0.00038 0.00041 0.00040 0.00037 0.00041 0.00039 0.00040 0.00044 0.00042 -0.00004 0.00007 0.00002 -0.00006 -0.00001 -0.00002 0.00005 -0.00001 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00008 0.00004 -0.00001 -0.00009 -0.00005 0.00015 -0.00007 0.00008 0.00004 -0.00008 0.00003 -0.00005 0.00004 0.00002 0.00004 -0.00006 0.00005 -0.00002 -0.00001 0.00000 0.00012 0.00001 -0.00004 0.00001 -0.00009 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00006 -0.00001 0.00004 -0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00007 0.00006 0.00006 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00007 -0.00002 0.00001 -0.00072 -0.00072 -0.00069 0.00064 0.00069 0.00066 0.00130 0.00131 0.00127 -0.00045 -0.00050 -0.00047 0.00054 0.00044 0.00044 0.00042 0.00032 0.00032 0.00041 0.00031 0.00030 0.00006 0.00002 0.00001 0.00006 0.00001 0.00000 0.00019 0.00014 0.00013 -0.00077 -0.00067 -0.00074 -0.00079 -0.00070 -0.00076 -0.00083 -0.00074 -0.00080 -0.00004 -0.00001 -0.00003 0.00007 0.00010 0.00009 0.00005 0.00008 0.00007 -0.00013 -0.00012 -0.00016 -0.00006 -0.00005 -0.00009 -0.00004 -0.00003 -0.00007 -0.00006 -0.00005 -0.00004 -0.00009 -0.00008 -0.00007 -0.00009 -0.00009 -0.00007 -0.00018 -0.00019 -0.00017 -0.00019 -0.00020 -0.00018 -0.00020 -0.00021 -0.00020 0.00043 0.00036 0.00037 0.00044 0.00038 0.00038 0.00038 0.00032 0.00032 0.00058 0.00060 0.00055 0.00062 0.00064 0.00059 0.00063 0.00065 0.00059 0.00097 0.00099 0.00097 0.00098 0.00101 0.00099 0.00096 0.00099 0.00097 0.00047 0.00051 0.00050 0.00052 0.00056 0.00055 0.00052 0.00056 0.00055 2.77436 2.76859 2.79307 2.77101 2.78324 1.87139 2.93629 2.93867 2.91001 2.09958 2.92001 2.09780 2.09925 2.92115 2.09303 2.09003 2.10473 2.10542 2.92192 2.09822 2.09507 2.91762 2.09632 2.09659 2.08968 2.08922 2.08922 2.90164 2.09874 2.10227 2.90574 2.10385 2.08932 2.09098 2.09100 2.08630 2.08729 2.08883 2.89766 2.10671 2.10227 2.89462 2.08752 2.08798 2.10292 2.10283 1.96218 1.99293 1.90963 1.99074 1.90588 1.88160 1.95355 1.86546 1.86025 1.99906 1.91664 1.89509 1.90365 1.89367 1.84972 2.01522 1.89714 1.87723 1.90477 1.90428 1.85890 1.89828 1.91306 1.91436 1.92166 1.93748 1.87895 1.96814 1.91014 1.91932 1.90724 1.89986 1.85570 1.97153 1.90587 1.90396 1.91247 1.91238 1.85390 1.95506 1.92665 1.94853 1.87531 1.88263 1.87206 1.87575 1.93504 1.93222 1.91061 1.91774 1.89253 1.81074 1.96991 1.90762 1.96268 1.89267 1.91626 1.94700 1.93673 1.93703 1.88141 1.88127 1.87760 1.90310 1.95477 1.92175 1.89132 1.89604 1.89579 1.86694 1.91618 1.92928 1.93769 1.92972 1.88451 1.95948 1.91108 1.90544 1.90731 1.90535 1.87317 1.85998 1.93270 1.93290 1.92494 1.92403 1.88964 -3.09929 1.08211 -0.97733 3.11731 -1.07842 1.02281 -2.92160 1.23228 -0.90549 3.02872 0.92463 -1.15256 3.14117 -1.04819 1.04832 -1.01565 1.13307 -3.13498 3.06744 -1.06703 0.94811 1.05293 -3.08154 -1.06640 -1.01709 1.12946 3.13558 1.15778 -2.97886 -0.97273 -3.09485 -0.94830 1.05783 -3.04187 -0.94539 1.13353 1.02002 3.11649 -1.08777 -1.01370 1.08278 -3.12148 -3.05377 -0.92694 1.10547 1.07372 -3.08264 -1.05023 -0.93366 1.19317 -3.05761 1.06669 -3.12749 -1.04685 -1.07581 1.01320 3.09384 -3.10053 -1.01152 1.06912 -3.12541 1.02502 -0.99415 1.02931 -1.10344 -3.12261 -0.99049 -3.12325 1.14077 -3.13941 -1.04120 1.04555 -1.01036 1.08785 -3.10858 1.01725 3.11546 -1.08098 3.06516 -1.08391 1.03850 0.96219 3.09631 -1.06448 -1.11435 1.01976 -3.14102 2.98137 -1.20869 0.90270 0.94002 3.03315 -1.13864 -1.16889 0.92424 3.03563 3.11462 -1.04680 0.99925 -1.07826 1.04350 3.08956 1.01299 3.13475 -1.10238 3.14035 1.04151 -1.04427 1.01643 -1.08240 3.11500 -1.02741 -3.12625 1.07116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006669 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.367105e-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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 7 11 12 15 17 47 5 6 7 18 8 19 20 10 21 22 23 24 9 25 26 13 27 28 29 30 31 12 32 33 14 34 35 36 37 38 39 40 16 41 42 17 43 44 45 46 1.4681 1.465 1.478 1.4664 1.4728 0.9903 1.5538 1.5551 1.5399 1.1111 1.5452 1.1101 1.1109 1.5458 1.1076 1.106 1.1138 1.1141 1.5462 1.1103 1.1087 1.5439 1.1093 1.1095 1.1058 1.1056 1.1056 1.5355 1.1106 1.1125 1.5377 1.1133 1.1056 1.1065 1.1065 1.104 1.1045 1.1054 1.5334 1.1148 1.1125 1.5318 1.1047 1.1049 1.1128 1.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 12 17 5 5 5 6 6 7 4 4 4 8 8 19 4 4 4 10 10 21 1 1 1 4 4 23 5 5 5 9 9 25 8 8 8 13 13 27 6 6 6 29 29 30 1 1 1 12 12 32 2 2 2 11 11 14 9 9 9 35 35 36 12 12 12 38 38 39 2 2 2 16 16 41 15 15 15 17 17 43 3 3 3 16 16 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 15 47 6 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 4 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 11 14 34 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 112.4244 114.1819 109.4112 114.0618 109.2041 107.8106 111.9212 106.8871 106.58 114.5353 109.8198 108.5791 109.0741 108.4967 105.98 115.4612 108.7015 107.5545 109.1366 109.1078 106.5077 108.7566 109.6099 109.6872 110.1023 111.0143 107.6568 112.7672 109.4415 109.9706 109.276 108.8533 106.3242 112.9594 109.199 109.0881 109.5769 109.5712 106.2214 112.0148 110.3885 111.6457 107.4481 107.8646 107.2615 107.4757 110.8696 110.7091 109.4686 109.8776 108.432 103.7478 112.8703 109.2956 112.4546 108.4421 109.7929 111.5548 110.9666 110.9835 107.7975 107.789 107.5778 109.035 112.0032 110.1065 108.3645 108.6365 108.6222 106.9676 109.7876 110.5384 111.0227 110.5667 107.9735 112.2704 109.5005 109.1707 109.2775 109.1703 107.3254 106.5688 110.7367 110.7459 110.2931 110.2393 108.2666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 15 15 15 12 12 12 47 47 47 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 32 32 32 33 33 33 2 2 2 11 11 11 34 34 34 2 2 2 41 41 41 42 42 42 15 15 15 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 11 11 11 12 12 12 15 15 15 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 23 24 12 32 33 11 14 34 16 41 42 16 45 46 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 9 25 26 9 25 26 9 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 35 36 37 35 36 37 35 36 37 2 14 34 2 14 34 2 14 34 38 39 40 38 39 40 38 39 40 17 43 44 17 43 44 17 43 44 3 45 46 3 45 46 3 45 -177.5801 62.0016 -55.9974 178.6496 -61.7478 58.6424 -167.4319 70.5652 -51.9188 173.4581 52.9025 -66.1093 180.0017 -60.0278 60.0911 -58.2235 64.8945 -179.6461 175.7272 -61.1549 54.3046 60.3051 -176.5769 -61.1175 -58.2789 64.712 179.6552 66.3323 -170.6768 -55.7336 -177.3324 -54.3416 60.6016 -174.242 -54.1285 64.9889 58.4882 178.6017 -62.2809 -58.0328 62.0808 -178.8019 -174.966 -53.1092 63.34 61.5155 -176.6277 -60.1785 -53.4982 68.3586 -175.1922 61.1244 -179.185 -59.9706 -61.6357 58.0549 177.2693 -177.6447 -57.9541 61.2603 -179.0696 58.7322 -56.9584 58.9802 -63.218 -178.9087 -56.7456 -178.9438 65.3655 -179.8646 -59.6455 59.9157 -57.8785 62.3405 -178.0982 58.2957 178.5147 -61.924 175.5965 -62.1243 59.4804 55.1042 177.3835 -61.0118 -63.8695 58.4097 -179.9856 170.7864 -69.2874 51.6896 53.8238 173.7499 -65.273 -67.0083 52.9178 173.8948 178.3993 -60.0341 57.1973 -61.8359 59.7307 176.9621 57.9847 179.5513 -63.2173 179.9015 59.6449 -59.8609 58.2075 -62.0492 178.4451 -58.8963 -179.1529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,10,14,9,6,8,16,5,17,15,11,7,12,4,3,1,2/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s8;s6;s1;s2s11;s9;s12;s2;s15;s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.404482 0.000000 7.819464 4.670046 0.000000 2.347543 5.673955 9.813189 0.000000 3.675215 6.797617 10.619530 1.539921 0.000000 3.037805 6.409415 10.825405 1.541705 2.579506 0.000000 1.451281 4.531119 8.737261 1.540488 2.519260 2.538919 0.000000 4.820174 7.963652 11.679718 2.551560 1.534112 3.125552 3.893056 0.000000 6.120987 9.124755 12.570362 3.913110 2.536257 4.547679 5.046031 1.535391 0.000000 3.980166 7.257251 11.746115 2.583284 3.083849 1.526172 3.164130 3.726496 4.851089 0.000000 1.446304 2.324970 6.876477 3.694834 4.892612 4.298943 2.424047 6.164431 7.377875 4.978343 0.000000 2.341984 1.451535 6.029406 4.659117 5.965955 5.179508 3.685276 7.052806 8.345303 6.093995 1.539932 0.000000 7.321672 10.339637 13.716471 5.085089 3.896371 5.494915 6.376559 2.533988 1.527132 5.853811 8.654268 9.498846 0.000000 3.337737 2.436869 6.671449 5.551144 6.985597 5.684969 4.676161 8.016821 9.400241 6.484360 2.558841 1.522892 10.500790 0.000000 4.511220 1.446976 3.728354 6.690248 7.808227 7.446526 5.722116 8.835638 9.996455 8.443907 3.661369 2.442121 11.112991 3.104368 0.000000 5.552727 2.332886 2.342601 7.659499 8.604389 8.571438 6.564070 9.706905 10.726841 9.481866 4.580710 3.691196 11.904490 4.421011 1.526655 0.000000 6.863290 3.722127 1.443573 8.909182 9.843633 9.826631 7.928282 10.839163 11.844056 10.833319 6.000198 4.945479 12.937114 5.520794 2.524319 1.526166 0.000000 2.353244 5.426082 9.386206 1.123527 2.175001 2.158030 2.151075 2.744911 4.162279 3.513053 3.780199 4.404690 5.154180 5.361601 6.243361 7.278978 8.406357 0.000000 4.166304 7.290318 11.200769 2.182252 1.106739 2.823648 2.815622 2.175523 2.785357 2.733921 5.229355 6.477616 4.199055 7.414204 8.423070 9.167799 10.486362 3.099222 0.000000 3.795685 6.542383 10.020159 2.175611 1.108131 3.522549 2.668225 2.169032 2.738782 4.069007 4.865932 5.922784 4.168697 7.117827 7.502179 8.137985 9.346517 2.544731 1.767202 0.000000 3.878699 7.198324 11.516945 2.171626 2.885367 1.107540 3.482683 2.846821 4.289279 2.163666 5.223334 5.933081 4.959049 6.408741 8.113235 9.293200 10.464181 2.418211 3.265691 3.891016 0.000000 2.671059 5.831859 10.360575 2.159891 3.513355 1.110860 2.701226 4.121796 5.592263 2.166759 3.807418 4.493915 6.505711 4.783291 6.831459 8.058210 9.289236 2.475236 3.813318 4.321120 1.770164 0.000000 2.080793 4.482735 8.290690 2.213817 2.639185 3.500536 1.103093 4.082999 4.994790 4.047517 2.707741 3.963880 6.406361 5.175640 5.641955 6.259594 7.619756 2.656113 2.947684 2.321376 4.350927 3.776085 0.000000 2.095655 4.921022 9.244058 2.214921 3.035896 2.676107 1.101985 4.446874 5.525661 2.767313 2.644692 4.078564 6.888553 4.830987 6.238940 7.046583 8.482994 3.068120 2.932654 3.334055 3.754423 2.796517 1.803821 0.000000 4.781535 7.745437 11.289420 2.763410 2.177172 3.442482 4.136804 1.106965 2.175976 4.394259 6.170265 6.841986 2.768963 7.836865 8.462002 9.371377 10.394644 2.485463 3.093219 2.549881 3.024203 4.258023 4.309784 4.888299 0.000000 5.124720 8.425390 12.375838 2.810219 2.176728 2.788414 4.262686 1.107454 2.175730 3.240502 6.499936 7.374797 2.762920 8.162508 9.329059 10.310547 11.463782 3.100161 2.524498 3.088913 2.245651 3.810681 4.690562 4.650720 1.765631 0.000000 6.172676 8.909509 12.039749 4.191476 2.771898 5.130447 5.110132 2.177576 1.107618 5.530172 7.339548 8.287055 2.167552 9.470749 9.728358 10.327949 11.402911 4.344720 3.125222 2.509871 5.008798 6.115036 4.825277 5.688634 2.537762 3.093768 0.000000 6.436788 9.500765 13.058356 4.217796 2.765018 4.713363 5.205564 2.177287 1.107489 4.661211 7.612324 8.727067 2.167773 9.737228 10.486458 11.181492 12.380468 4.720819 2.553740 3.048517 4.580420 5.809448 5.160211 5.477735 3.093526 2.541819 1.767175 0.000000 4.696559 8.016931 12.375692 2.889783 2.806336 2.182413 3.645834 3.255209 4.119869 1.096226 5.745979 6.930753 5.103281 7.453486 9.204417 10.167014 11.519955 3.857491 2.216485 3.816589 2.516013 3.091040 4.326250 3.323436 4.123161 2.732531 4.874484 3.766280 0.000000 4.712495 7.888387 12.472929 3.526728 4.107653 2.174146 4.110276 4.538451 5.655083 1.095727 5.640643 6.641079 6.485148 6.804404 9.050576 10.169276 11.503472 4.322764 3.771200 5.129655 2.512438 2.482333 5.063118 3.650214 5.152665 3.851633 6.434950 5.445468 1.767153 0.000000 3.731758 6.789957 11.272518 2.841518 3.392869 2.182782 2.851426 4.379191 5.420469 1.095905 4.466408 5.730732 6.586817 6.113422 8.075521 9.020785 10.436317 3.868105 2.895146 4.190151 3.089092 2.552026 3.680053 2.114001 5.070819 4.098343 5.953472 5.143403 1.768271 1.766298 0.000000 2.107132 2.293472 6.395042 4.050790 4.976856 4.924786 2.625881 6.343448 7.392418 5.511406 1.106483 2.189719 8.747048 3.393710 3.658601 4.228597 5.708935 4.184842 5.269864 4.722608 5.868175 4.629752 2.445595 2.875011 6.387693 6.830113 7.205978 7.593485 6.135292 6.293773 4.917738 0.000000 2.082296 3.006911 7.552200 4.051994 5.262729 4.341272 2.762332 6.576444 7.797375 4.732753 1.101047 2.221734 9.095570 2.622580 4.383617 5.272017 6.716418 4.360126 5.403407 5.383773 5.348361 3.773444 3.229891 2.529930 6.721279 6.777549 7.862155 7.903307 5.579559 5.269576 4.068731 1.806425 0.000000 2.316507 2.105742 6.218503 4.374009 5.678057 4.964546 3.715245 6.584504 7.902454 6.102966 2.186272 1.114752 8.945612 2.194457 2.608399 3.967379 5.030473 3.866780 6.353778 5.630952 5.552897 4.319888 4.001099 4.352630 6.218785 6.930298 7.837879 8.409735 6.890586 6.669134 5.928614 2.796457 3.039429 0.000000 8.234319 11.183428 14.405264 6.017045 4.707313 6.485398 7.214854 3.492232 2.177680 6.724686 9.520541 10.414113 1.095664 11.466775 11.962590 12.671649 13.697296 6.134048 4.883543 4.840243 6.003066 7.522934 7.139691 7.691533 3.777876 3.773666 2.504168 2.505089 5.887967 7.366141 7.397222 9.528699 9.963200 9.883775 0.000000 7.343912 10.219359 13.426753 5.239891 4.228723 5.726410 6.571563 2.803494 2.183004 6.338275 8.705039 9.392403 1.095980 10.414676 10.865393 11.676681 12.610700 5.069655 4.770389 4.412312 5.108420 6.640656 6.592903 7.222650 2.584948 3.123134 2.536933 3.091507 5.728550 6.966535 7.103318 8.822797 9.247027 8.729666 1.766459 0.000000 7.568272 10.739510 14.347564 5.262095 4.225127 5.357454 6.647051 2.804238 2.183198 5.597876 8.937210 9.783759 1.095907 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6.086556 4.275871 5.349370 4.940143 5.931563 4.642899 2.530231 3.054959 6.643058 7.004207 7.452151 7.748261 6.160611 6.326589 4.921035 0.000000 2.129935 2.638728 7.239054 4.102817 5.133006 4.458081 2.702577 6.563781 7.681146 4.567716 1.112475 2.181043 9.074906 2.794940 4.072403 4.909395 6.370766 4.600234 5.056152 5.265909 5.540128 4.104063 3.090051 2.449544 6.876342 6.773763 7.747273 7.628576 5.273431 5.224005 3.723422 1.803430 0.000000 2.643314 2.124029 6.345512 4.943514 6.340782 5.262272 4.028219 7.473977 8.809433 6.092619 2.163048 1.113313 10.000137 2.182492 2.673100 4.044876 5.105581 4.737913 6.770371 6.398048 6.042329 4.468503 4.257850 4.595761 7.318015 7.733916 8.798863 9.126344 6.995436 6.564205 5.676438 2.497562 3.091000 0.000000 8.521158 12.077562 16.721795 6.116438 4.773272 6.573756 7.289168 3.540007 2.204632 6.834886 9.718716 10.937242 1.105621 11.204324 13.337363 14.394613 15.770579 6.259440 4.948163 4.883782 6.067773 7.603354 7.275361 7.485726 3.826093 3.806810 2.529388 2.531992 6.007767 7.436011 7.566799 9.791660 9.882111 10.932643 0.000000 7.704916 11.316257 15.960411 5.328194 4.283978 5.751861 6.666015 2.841603 2.197877 6.368267 9.015210 10.078273 1.106504 10.321063 12.468516 13.623345 14.918179 5.203913 4.820541 4.459401 5.089265 6.659969 6.703820 7.093506 2.625287 3.143932 2.549654 3.108533 5.770997 6.929313 7.202676 9.125779 9.347645 9.931557 1.787347 0.000000 7.805541 11.446109 16.208563 5.364119 4.276007 5.431870 6.713821 2.843974 2.198098 5.639061 9.106767 10.202635 1.106512 10.247891 12.660292 13.826658 15.164336 5.561449 4.454442 4.775321 4.763774 6.440139 6.964683 6.896356 3.180825 2.601747 3.108546 2.547170 4.859615 6.058045 6.522209 9.373101 9.251596 10.228400 1.787256 1.785562 0.000000 2.545508 3.444025 7.864156 4.370965 5.867780 3.917890 3.835329 6.843004 8.295146 4.405832 2.743347 2.165789 9.372902 1.104024 4.127358 5.552059 6.586298 4.504567 6.097690 6.355649 4.696689 2.928538 4.653502 4.083148 6.869008 6.737505 8.602893 8.480363 5.470994 4.539623 4.038582 3.775344 3.060074 2.550866 10.373872 9.436963 9.329226 0.000000 3.905147 2.880475 6.490757 6.039057 7.533881 5.702529 5.310324 8.563415 10.004741 6.152806 3.520391 2.203886 11.105816 1.104548 2.930964 4.370196 5.136615 6.068931 7.768859 7.905893 6.454233 4.698908 5.943430 5.540378 8.530637 8.508611 10.239120 10.201538 7.216339 6.226486 5.683511 4.356830 3.836153 2.504853 12.102709 11.126671 11.096357 1.790892 0.000000 3.422741 2.718436 6.811297 5.480309 6.824229 5.132314 4.562313 7.994783 9.335075 5.189878 2.851252 2.180562 10.540075 1.105365 3.429036 4.587319 5.680477 5.830310 6.818760 7.240123 6.062753 4.322477 5.278825 4.447038 8.191113 7.910947 9.608213 9.348218 6.187364 5.327522 4.478703 3.835294 2.640955 3.098800 11.474674 10.734462 10.504842 1.794619 1.794885 0.000000 4.927079 2.121312 4.157015 7.304402 8.647979 7.605098 6.240524 9.842848 11.134244 8.291159 3.985724 2.685314 12.362926 3.458363 1.114825 2.195562 2.831766 7.114517 9.006387 8.613555 8.406723 6.767996 6.328052 6.645835 9.687437 10.123152 11.054672 11.415116 9.217173 8.686045 7.736086 4.026307 4.589299 2.401808 13.270083 12.287431 12.618313 4.310353 3.160592 4.059964 0.000000 5.195813 2.128972 4.130843 7.607100 8.992566 7.610317 6.530926 10.210405 11.545640 8.012215 4.194168 2.797782 12.782455 2.846491 1.112474 2.187986 2.793229 7.627537 9.182124 9.135505 8.470346 6.717690 6.857278 6.693354 10.195174 10.326337 11.610184 11.701909 8.996244 8.242338 7.353312 4.589796 4.429023 3.096312 13.712939 12.817660 12.905136 3.893259 2.367019 3.060989 1.801620 0.000000 6.054764 2.649830 2.625857 8.403194 9.502017 8.936590 7.044237 10.888510 11.985149 9.388174 4.721213 4.006888 13.366768 5.035487 2.168484 1.104662 2.164222 8.399273 9.677802 9.290733 9.881749 8.291123 6.890938 7.204338 10.893578 11.286925 11.777733 12.114162 10.176221 9.925246 8.626206 4.378284 4.963975 4.173243 14.154783 13.417898 13.718611 6.012976 5.056497 5.192304 2.524713 3.097700 0.000000 6.233574 2.621438 2.630066 8.622625 9.767173 8.902088 7.254541 11.174426 12.317503 9.103037 4.853412 4.051897 13.706665 4.617859 2.164428 1.104920 2.163032 8.795483 9.790554 9.724471 9.898677 8.216111 7.328132 7.198230 11.302205 11.424717 12.248028 12.332592 9.933454 9.504694 8.243695 4.851284 4.768596 4.581907 14.519792 13.857715 13.935804 5.699843 4.597531 4.435290 3.100532 2.534719 1.779912 0.000000 7.474955 4.138154 2.137356 9.874566 11.160455 10.199317 8.714674 12.408950 13.649359 10.788689 6.366569 5.171466 14.917939 5.788108 2.801810 2.183365 1.112827 9.702878 11.463495 11.047483 11.025014 9.362464 8.699688 9.018144 12.264300 12.720515 13.504788 13.895331 11.707459 11.154594 10.141744 6.247479 6.771617 5.025162 15.793473 14.845922 15.207632 6.755929 5.308880 6.125737 2.630222 3.143720 2.523072 3.091591 0.000000 7.624873 4.121171 2.137429 10.066735 11.391427 10.172007 8.889066 12.665978 13.947283 10.540706 6.467780 5.210138 15.229180 5.428712 2.802676 2.182634 1.112771 10.055295 11.560836 11.420221 11.044274 9.299336 9.054965 9.013686 12.636135 12.847129 13.923111 14.089449 11.496180 10.780288 9.815887 6.592142 6.628032 5.378199 16.127188 15.252257 15.408746 6.480263 4.874684 5.493640 3.199435 2.589706 3.091724 2.516043 1.803586 0.000000 9.300855 5.687684 0.990303 11.725231 12.924144 12.053412 10.427192 14.274620 15.442606 12.439193 8.017226 6.986118 16.792561 7.530284 4.549427 3.283678 2.029639 11.691609 13.084510 12.783281 12.964670 11.267967 10.379227 10.543308 14.244304 14.586667 15.279626 15.571515 13.317357 12.800612 11.657188 7.851720 8.165137 7.092353 17.620049 16.814645 17.084957 8.593096 7.119018 7.575838 4.796359 4.761456 3.541587 3.544344 2.409689 2.410182 0.000000 1.4932837 0.0923173 0.0891946 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= 214 214 214 214 214 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 10330 LenP2D= 31836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 210 210 210 211 211 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -775.619245614914 -775.744953397151 -0.125707782237 -776.058364322383 -0.313410925231 -776.067167293414 -0.008802971032 -776.072982072808 -0.005814779393 -776.073103392315 -0.000121319508 -776.073111114546 -0.000007722231 -776.073357249456 -0.000246134910 -776.073357644217 -0.000000394761 -776.073357653056 -0.000000008839 -776.073357712966 -0.000000059910 -776.073357716511 -0.000000003545 -776.073357716722 -0.000000000210 -776.073357716748 -0.000000000026 -776.073357716741 0.000000000007 -776.073357717 15 7.727444760417e+02 -4.274620151965e+03 1.493398042670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 402653184 MDV= 49610186 LenX= 49610186 LenY= 49556845 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30842765e-01 1.68304701e-01 -7.37696443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002218216 0.000826910 -0.006586031 0.001784257 0.004021056 0.008790507 0.002432720 0.001661379 0.021117231 0.001567158 0.005177009 0.007716926 0.000774293 0.000057157 -0.003885081 0.005029471 0.000669439 -0.009958109 -0.000046759 0.004684767 -0.015604577 -0.001643273 -0.001225067 0.004804039 -0.000826969 0.000196353 -0.000448837 -0.003117633 -0.002640170 0.000363878 -0.002434613 0.004966223 -0.012691175 0.000449170 -0.007414556 0.013722978 -0.004911345 0.003325127 0.001582774 -0.000323911 -0.004549213 -0.007030591 -0.000275555 -0.005503299 0.012547983 0.002959852 0.002121709 -0.003824023 -0.000806766 -0.001159687 0.006121564 -0.001866659 -0.004535444 0.007792112 -0.001482125 -0.000152633 0.001177668 0.000467485 0.001409183 -0.000543477 -0.000069151 -0.000527481 -0.000263787 -0.001081485 0.001394250 0.000884948 -0.002885094 0.003055610 0.005613457 -0.003557325 -0.003906257 0.004821284 0.001475876 0.001723674 -0.000023921 -0.001888008 -0.000300991 0.000502438 0.001413888 0.000547693 0.000007251 0.000086616 -0.001528830 0.000161972 -0.005583367 0.001194596 0.001974481 -0.001299760 -0.004934317 -0.003604608 0.002746186 -0.002837101 0.004766897 0.003764719 0.000523964 0.000617534 0.003683825 -0.007010130 0.002818929 -0.003327056 -0.003587080 0.002408607 -0.005500641 0.003657428 0.002707565 0.003776932 0.004164265 -0.003909876 -0.002445392 -0.005411048 -0.003531620 -0.004447640 -0.002061228 -0.003264992 0.004370480 0.002300832 -0.005715634 0.000407719 -0.001749448 0.005371260 0.000657077 0.005305874 -0.004506029 0.007152470 0.002108382 -0.004696464 0.001205950 0.001362811 -0.006135796 0.001818518 0.000946853 -0.006363654 -0.005006271 -0.000356358 -0.007373391 -0.001982042 -0.004630660 -0.007499510 0.011002394 0.008618452 -0.000933099 0.021117231 0.004775530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -776.089964622113 -776.090029298646 -0.000064676533 -776.090359654407 -0.000330355761 -776.090359384690 0.000000269717 -776.090360204835 -0.000000820144 -776.090360233218 -0.000000028384 -776.090360249321 -0.000000016103 -776.090360249404 -0.000000000083 -776.090360249429 -0.000000000025 -776.090360249402 0.000000000027 -776.090360249 10 7.720261768851e+02 -4.237442197932e+03 1.475143778870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 402653184 MDV= 49610186 LenX= 49610186 LenY= 49556845 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85940 0.94032 0.92275 0.93964 1.35941 1.11581 0.16853 0.47358 0.38297 1.13239 0.85937 0.94178 0.92757 0.94104 1.35336 1.11535 0.16701 0.47323 0.37717 1.13238 0.85947 0.94664 0.91840 0.98960 1.35037 1.08957 0.22323 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0.60430 0.84898 0.94468 0.88309 0.04687 0.22950 0.11998 1.17443 0.81429 0.74289 0.60999 0.83576 0.94388 0.79356 0.10027 0.20620 0.09488 0.51466 0.27772 0.51385 0.29033 0.51353 0.30269 0.51621 0.28135 0.51224 0.26422 0.51555 0.29472 0.51501 0.30103 0.51336 0.29691 0.51502 0.28337 0.51412 0.29208 0.51407 0.29133 0.51267 0.26982 0.51102 0.27451 0.51251 0.26683 0.51382 0.27908 0.51294 0.29772 0.51522 0.29633 0.51137 0.27302 0.51095 0.27881 0.51088 0.27918 0.50518 0.24645 0.51229 0.27713 0.50796 0.27432 0.51465 0.31048 0.51603 0.30410 0.51009 0.26068 0.50950 0.25999 0.51549 0.30133 0.51546 0.30029 0.49076 0.16816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294769 -0.288274 -0.448776 -0.023715 -0.424143 -0.402154 -0.305491 -0.364569 -0.354656 -0.726591 -0.275337 0.016109 -0.697802 -0.709304 -0.230349 -0.393654 -0.316158 0.207618 0.195825 0.183782 0.202435 0.223543 0.189736 0.183964 0.189726 0.201605 0.193796 0.194608 0.217512 0.214474 0.220660 0.207097 0.189344 0.188451 0.215615 0.210248 0.209937 0.248368 0.210586 0.217719 0.174871 0.179875 0.229228 0.230505 0.183188 0.184242 0.341075 0.00000 1.84569946e-01 7.49865478e-02 -7.70948189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4691 0.1906 -1.9596 2.0239 -89.2713 -107.7639 -115.5241 1.0474 -17.8680 -1.1145 14.9151 -3.5775 -11.3377 1.0474 -17.8680 -1.1145 241.0581 8.4103 -29.0214 5.5469 21.8011 -103.1880 -42.1494 -2.8138 -5.6017 -9.2045 -11844.1886 -756.0248 -693.8223 212.6668 -1316.2231 -58.7467 -127.8044 -819.2510 -140.1319 -2490.2300 -2839.8498 -230.2998 -87.8818 -240.4393 -46.1479 0 -776.0903602 2.415E-9 7.656E-6 11.0890454,-2.659755,-8.4292904,0.7787451,-13.2844039,-0.8286034 C01 [X(C14H30O3)] 0.1845699 0.0749865 -0.7709482 @ -0.000018518 -0.000002319 -0.000004707 0.000013279 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-0.000003182 -0.000001626 0.000012226 -0.000002224 -0.000004711 0.000018623 -0.000002147 0.000003382 0.000005706 0.000000228 0.000004384 -0.000013503 -0.000001961 0.000004129 0.000004514 -0.000003006 -0.000007710 -0.000005652 -0.000001011 0.000001828 -0.000006388 -0.000001622 -0.000005264 -0.000005996 -0.000000472 -0.000002253 0.000000494 0.000001259 -0.000013926 0.000003756 0.000003007 -0.000010342 0.000008856 -0.000002908 -0.000005705 0.000006496 0.000006064 -0.000004470 -0.000003026 -0.000002355 -0.000006556 0.000003955 -0.000008758 0.000006617 -0.000002451 0.000005948 0.000010772 0.000002768 -0.000002917 -0.000001973 -0.000001045 -0.000001612 -0.000000541 -0.000000886 -0.000004625 -0.000000132 0.000000784 216.1479999999999 AuxInfo=1/0/N:13,10,14,9,6,8,16,5,17,15,11,7,12,4,3,1,2/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s8;s6;s1;s2s11;s9;s12;s2;s15;s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000251057 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:13,10,14,9,6,8,16,5,17,15,11,7,12,4,3,1,2/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s8;s6;s1;s2s11;s9;s12;s2;s15;s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23295.inp" -scrdir="/scratch/" chk=000251057-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 000251057 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000057 0.110488 0.025240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.549430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.1818704745 230 528 230 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,10,14,9,6,8,16,5,17,15,11,7,12,4,3,1,2/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s8;s6;s1;s2s11;s9;s12;s2;s15;s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664437 0.000000 8.443716 4.817314 0.000000 2.445522 6.091848 10.856899 0.000000 3.809277 7.325176 12.022330 1.553795 0.000000 2.939133 6.413387 11.220091 1.555083 2.608238 0.000000 1.468149 4.807548 9.525458 1.539877 2.521815 2.564662 0.000000 5.043789 8.669414 13.396888 2.606904 1.545209 3.145793 3.932955 0.000000 6.351265 9.883910 14.539897 3.977827 2.574424 4.609402 5.088909 1.546216 0.000000 3.719112 6.821197 11.579178 2.621952 3.165277 1.545804 3.193303 3.754453 4.951530 0.000000 1.465039 2.370857 7.122896 3.777180 4.958028 4.282373 2.437782 6.327279 7.521119 4.765003 0.000000 2.419743 1.478022 6.171882 4.857105 6.216284 5.076153 3.760631 7.457954 8.765582 5.640846 1.535492 0.000000 7.611705 11.219867 15.909499 5.181962 3.955332 5.563034 6.453829 2.576226 1.543932 5.927052 8.870598 10.025304 0.000000 2.946695 2.513073 6.794691 5.116990 6.567029 4.855829 4.294074 7.674133 9.074800 5.240579 2.554565 1.537669 10.235685 0.000000 4.860814 1.466384 3.798435 7.303274 8.616467 7.532658 6.125511 9.891488 11.161620 8.018934 3.725592 2.471937 12.446188 3.114189 0.000000 6.045648 2.411187 2.408788 8.468990 9.668790 8.812047 7.160070 11.027622 12.206335 9.198537 4.739277 3.774262 13.559057 4.501653 1.533358 0.000000 7.364199 3.796304 1.472836 9.801069 11.060825 10.075299 8.561646 12.371288 13.593753 10.511890 6.143360 5.008119 14.908424 5.539747 2.545142 1.531768 0.000000 2.631216 6.198248 10.862099 1.111060 2.169059 2.157902 2.140583 2.837146 4.235714 3.536417 4.016634 4.905119 5.289976 5.266833 7.282885 8.502658 9.755100 0.000000 4.146463 7.476336 12.156585 2.194609 1.110108 2.902388 2.770835 2.177414 2.826389 2.879442 5.123761 6.467345 4.251788 6.741033 8.839793 9.816978 11.258164 3.093247 0.000000 4.027838 7.333961 11.873148 2.179042 1.110875 3.546265 2.695398 2.170451 2.754209 4.175277 5.012745 6.343253 4.209904 6.937178 8.631497 9.582414 10.986137 2.490645 1.773523 0.000000 3.879157 7.376001 12.156342 2.179348 2.883141 1.107586 3.503552 2.837011 4.320295 2.176876 5.285414 5.985592 5.001795 5.710166 8.421811 9.753557 10.965973 2.432417 3.328545 3.867011 0.000000 2.519226 5.725914 10.473777 2.163101 3.532480 1.105996 2.743254 4.141507 5.644039 2.175324 3.822238 4.322422 6.569177 3.938486 6.723789 8.079335 9.263832 2.456005 3.879388 4.331897 1.773730 0.000000 2.119796 4.964420 9.464740 2.188755 2.715084 3.529631 1.113774 4.159358 5.105549 4.202605 2.713784 4.111185 6.532362 4.962184 6.283543 7.177490 8.595963 2.490233 3.054825 2.411481 4.343331 3.761131 0.000000 2.121054 4.944297 9.613071 2.200680 2.819447 2.849100 1.114140 4.284196 5.299103 2.892640 2.667731 4.069352 6.714367 4.454125 6.346214 7.274054 8.729597 3.085729 2.608309 3.102358 3.880239 3.132974 1.798490 0.000000 5.115065 8.733442 13.400872 2.805530 2.182347 3.401347 4.203571 1.110335 2.181085 4.367549 6.465112 7.466134 2.812314 7.726790 9.859707 11.048427 12.325312 2.583661 3.094742 2.555920 2.923387 4.218325 4.357808 4.796685 0.000000 5.286915 8.925519 13.720552 2.891740 2.187918 2.840529 4.304262 1.108660 2.174352 3.233720 6.617221 7.654876 2.787418 7.648787 10.123387 11.322819 12.645213 3.252736 2.515525 3.092701 2.309623 3.873686 4.773962 4.530267 1.775939 0.000000 6.446853 9.850756 14.374146 4.233380 2.805917 5.171259 5.153442 2.179340 1.109328 5.644681 7.523444 8.812473 2.182226 9.302970 11.126835 12.095998 13.486069 4.364059 3.174419 2.524942 5.000531 6.138721 4.928655 5.446439 2.528593 3.089638 0.000000 6.561923 9.995163 14.644365 4.273755 2.790238 4.809818 5.211203 2.178002 1.109466 4.807825 7.628686 8.949490 2.182254 9.217609 11.336168 12.319778 13.752645 4.777719 2.586215 3.043493 4.665300 5.895623 5.273249 5.185623 3.094089 2.534490 1.774584 0.000000 4.482766 7.676249 12.431575 2.922833 2.881674 2.212196 3.637616 3.281060 4.228982 1.105806 5.517921 6.549413 5.182718 6.270659 8.939617 10.057500 11.418885 3.893479 2.352650 3.918102 2.554378 3.110854 4.483657 3.249074 4.106103 2.701100 5.004603 3.922254 0.000000 4.441075 7.300997 11.977960 3.565454 4.175327 2.191480 4.168282 4.531139 5.724252 1.105574 5.446067 6.101175 6.509659 5.430697 8.392693 9.623869 10.861533 4.341519 3.919445 5.221878 2.506802 2.504939 5.223369 3.884447 5.071664 3.810366 6.518086 5.584308 1.782763 0.000000 3.362885 6.092927 10.777476 2.908416 3.536280 2.207397 2.906064 4.464432 5.584245 1.105577 4.124483 5.058911 6.718141 4.697358 7.346339 8.428996 9.780430 3.904309 3.091688 4.381533 3.109040 2.545126 3.917915 2.300700 5.113890 4.127095 6.150656 5.339007 1.787510 1.780446 0.000000 2.130511 2.555611 6.936208 4.146513 5.130874 4.970990 2.728620 6.546653 7.612334 5.535342 1.110613 2.174383 9.009917 3.507674 3.873954 4.654373 6.086556 4.275872 5.349370 4.940143 5.931564 4.642899 2.530231 3.054959 6.643059 7.004207 7.452151 7.748261 6.160611 6.326590 4.921036 0.000000 2.129935 2.638728 7.239054 4.102817 5.133007 4.458081 2.702577 6.563782 7.681146 4.567716 1.112475 2.181043 9.074905 2.794941 4.072403 4.909395 6.370766 4.600234 5.056153 5.265909 5.540129 4.104063 3.090051 2.449544 6.876342 6.773763 7.747273 7.628576 5.273431 5.224005 3.723423 1.803431 0.000000 2.643314 2.124029 6.345513 4.943513 6.340782 5.262271 4.028219 7.473977 8.809433 6.092619 2.163048 1.113313 10.000137 2.182492 2.673100 4.044876 5.105581 4.737913 6.770371 6.398047 6.042329 4.468503 4.257849 4.595760 7.318015 7.733916 8.798863 9.126344 6.995436 6.564205 5.676438 2.497562 3.091000 0.000000 8.521157 12.077562 16.721795 6.116438 4.773272 6.573756 7.289167 3.540006 2.204632 6.834886 9.718716 10.937241 1.105621 11.204324 13.337363 14.394613 15.770579 6.259440 4.948162 4.883782 6.067772 7.603354 7.275361 7.485725 3.826093 3.806810 2.529387 2.531991 6.007766 7.436011 7.566799 9.791660 9.882110 10.932643 0.000000 7.704917 11.316258 15.960412 5.328195 4.283978 5.751861 6.666015 2.841603 2.197878 6.368268 9.015211 10.078274 1.106504 10.321064 12.468516 13.623346 14.918180 5.203914 4.820541 4.459402 5.089265 6.659970 6.703820 7.093506 2.625287 3.143932 2.549655 3.108533 5.770998 6.929314 7.202676 9.125779 9.347646 9.931557 1.787347 0.000000 7.805541 11.446109 16.208564 5.364119 4.276006 5.431870 6.713821 2.843973 2.198098 5.639061 9.106768 10.202635 1.106512 10.247891 12.660292 13.826658 15.164336 5.561449 4.454442 4.775321 4.763774 6.440139 6.964683 6.896356 3.180824 2.601746 3.108546 2.547170 4.859615 6.058044 6.522208 9.373101 9.251596 10.228400 1.787256 1.785563 0.000000 2.545507 3.444025 7.864156 4.370965 5.867780 3.917890 3.835329 6.843005 8.295146 4.405832 2.743347 2.165788 9.372901 1.104024 4.127358 5.552059 6.586298 4.504567 6.097690 6.355648 4.696689 2.928538 4.653502 4.083148 6.869009 6.737505 8.602893 8.480362 5.470994 4.539624 4.038582 3.775345 3.060073 2.550865 10.373872 9.436963 9.329226 0.000000 3.905147 2.880475 6.490757 6.039057 7.533882 5.702529 5.310324 8.563416 10.004741 6.152806 3.520391 2.203886 11.105816 1.104548 2.930964 4.370196 5.136615 6.068931 7.768859 7.905893 6.454233 4.698908 5.943431 5.540378 8.530638 8.508612 10.239120 10.201538 7.216340 6.226486 5.683511 4.356830 3.836153 2.504853 12.102709 11.126671 11.096357 1.790892 0.000000 3.422741 2.718436 6.811298 5.480309 6.824230 5.132314 4.562313 7.994784 9.335075 5.189878 2.851252 2.180562 10.540074 1.105366 3.429036 4.587319 5.680478 5.830310 6.818760 7.240123 6.062753 4.322477 5.278826 4.447038 8.191113 7.910947 9.608213 9.348218 6.187364 5.327523 4.478703 3.835294 2.640955 3.098800 11.474674 10.734463 10.504842 1.794619 1.794885 0.000000 4.927079 2.121312 4.157015 7.304402 8.647980 7.605099 6.240525 9.842849 11.134244 8.291160 3.985724 2.685314 12.362926 3.458363 1.114825 2.195562 2.831766 7.114517 9.006388 8.613555 8.406723 6.767996 6.328053 6.645835 9.687438 10.123152 11.054673 11.415116 9.217174 8.686045 7.736087 4.026308 4.589299 2.401808 13.270083 12.287432 12.618313 4.310353 3.160591 4.059964 0.000000 5.195813 2.128972 4.130843 7.607100 8.992566 7.610317 6.530926 10.210405 11.545640 8.012215 4.194168 2.797782 12.782455 2.846491 1.112474 2.187986 2.793230 7.627537 9.182124 9.135504 8.470347 6.717690 6.857279 6.693354 10.195174 10.326337 11.610184 11.701909 8.996244 8.242339 7.353312 4.589796 4.429022 3.096312 13.712938 12.817660 12.905136 3.893259 2.367018 3.060989 1.801619 0.000000 6.054764 2.649829 2.625857 8.403193 9.502016 8.936590 7.044237 10.888510 11.985149 9.388174 4.721212 4.006888 13.366767 5.035486 2.168483 1.104662 2.164222 8.399273 9.677802 9.290733 9.881749 8.291122 6.890938 7.204338 10.893578 11.286925 11.777733 12.114161 10.176220 9.925246 8.626205 4.378283 4.963975 4.173243 14.154782 13.417898 13.718611 6.012975 5.056496 5.192303 2.524713 3.097699 0.000000 6.233573 2.621438 2.630067 8.622624 9.767173 8.902088 7.254540 11.174426 12.317502 9.103037 4.853411 4.051897 13.706664 4.617859 2.164428 1.104919 2.163032 8.795483 9.790554 9.724471 9.898677 8.216110 7.328132 7.198229 11.302204 11.424716 12.248028 12.332592 9.933453 9.504694 8.243696 4.851284 4.768596 4.581907 14.519791 13.857715 13.935804 5.699842 4.597531 4.435290 3.100532 2.534719 1.779912 0.000000 7.474955 4.138154 2.137356 9.874566 11.160455 10.199317 8.714674 12.408950 13.649358 10.788689 6.366569 5.171466 14.917939 5.788108 2.801810 2.183365 1.112827 9.702878 11.463495 11.047483 11.025014 9.362464 8.699688 9.018144 12.264301 12.720515 13.504789 13.895331 11.707459 11.154594 10.141744 6.247479 6.771616 5.025162 15.793472 14.845923 15.207632 6.755929 5.308879 6.125737 2.630222 3.143719 2.523072 3.091591 0.000000 7.624873 4.121171 2.137429 10.066735 11.391427 10.172006 8.889066 12.665978 13.947283 10.540706 6.467780 5.210139 15.229179 5.428712 2.802676 2.182634 1.112772 10.055296 11.560836 11.420221 11.044275 9.299335 9.054966 9.013686 12.636136 12.847129 13.923112 14.089449 11.496180 10.780288 9.815887 6.592142 6.628032 5.378199 16.127188 15.252258 15.408746 6.480263 4.874683 5.493640 3.199435 2.589706 3.091725 2.516043 1.803586 0.000000 9.300856 5.687684 0.990303 11.725232 12.924145 12.053412 10.427193 14.274621 15.442606 12.439194 8.017226 6.986119 16.792560 7.530284 4.549427 3.283678 2.029639 11.691609 13.084510 12.783281 12.964670 11.267967 10.379227 10.543308 14.244305 14.586668 15.279626 15.571515 13.317357 12.800612 11.657189 7.851720 8.165137 7.092353 17.620049 16.814646 17.084957 8.593096 7.119018 7.575838 4.796359 4.761457 3.541587 3.544344 2.409689 2.410182 0.000000 C14H30O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:13,10,14,9,6,8,16,5,17,15,11,7,12,4,3,1,2/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s8;s6;s1;s2s11;s9;s12;s2;s15;s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4932836 0.0923173 0.0891946 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= 13203 NPrTT= 64708 LenC2= 10330 LenP2D= 31836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 210 210 210 210 211 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -775.660379877374 -775.779103631394 -0.118723754020 -776.075100476212 -0.295996844818 -776.083749872048 -0.008649395835 -776.089951441360 -0.006201569313 -776.090047968841 -0.000096527480 -776.090056920580 -0.000008951739 -776.090288211100 -0.000231290520 -776.090288264850 -0.000000053749 -776.090288393399 -0.000000128550 -776.090288412065 -0.000000018666 -776.090288416991 -0.000000004926 -776.090288417130 -0.000000000140 -776.090288417144 -0.000000000014 -776.090288417 14 7.720264636803e+02 -4.237442449101e+03 1.475143826529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 402653184 MDV= 49609794 LenX= 49609794 LenY= 49556453 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039652. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.45D+02 1.60D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.02D+01 2.86D-01. 141 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.16D-02 1.29D-02. 139 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.91D-06 1.61D-04. 54 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.60D-10 1.71D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.29D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 619 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.259 -0.404 146.225 -0.293 -2.527 134.969 264.141 2.294 232.497 -0.597 -6.337 234.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2739.300S Fri Feb 9 20:48:16 2018 -18.75625 -18.75475 -18.75377 -9.94474 -9.94441 -9.93959 -9.93268 -9.93242 -9.89418 -9.88787 -9.88674 -9.88619 -9.88442 -9.87948 -9.87795 -9.87771 -9.87507 -0.92887 -0.92135 -0.91895 -0.73634 -0.71649 -0.70005 -0.68145 -0.65287 -0.63337 -0.61128 -0.59116 -0.56176 -0.55289 -0.52536 -0.51314 -0.51150 -0.47915 -0.45572 -0.44337 -0.43330 -0.42935 -0.41703 -0.40999 -0.40140 -0.39279 -0.38255 -0.37901 -0.36935 -0.35463 -0.34941 -0.34735 -0.34108 -0.33802 -0.33176 -0.32937 -0.32197 -0.31262 -0.30523 -0.30212 -0.29218 -0.29009 -0.28549 -0.27581 -0.27490 -0.27216 -0.26550 -0.26076 -0.25567 -0.25308 -0.21591 -0.20125 -0.19527 0.03512 0.04282 0.07179 0.07956 0.08607 0.08816 0.09541 0.10819 0.11066 0.11393 0.11861 0.12493 0.12693 0.13482 0.13719 0.14168 0.14646 0.14833 0.15022 0.15388 0.15594 0.16034 0.16726 0.16919 0.17211 0.17781 0.17881 0.18119 0.18801 0.19070 0.19087 0.19555 0.20124 0.20393 0.20645 0.21263 0.21836 0.22351 0.22925 0.22959 0.23055 0.23785 0.24434 0.24870 0.25511 0.26495 0.27045 0.27795 0.28114 0.28685 0.29705 0.29988 0.30300 0.30765 0.31017 0.31740 0.32422 0.33603 0.34253 0.34433 0.34793 0.35569 0.36307 0.36677 0.37425 0.38788 0.40007 0.40173 0.40848 0.41460 0.42895 0.43315 0.44929 0.45294 0.47246 0.47832 0.48337 0.48837 0.49650 0.50095 0.50837 0.54131 0.54777 0.55942 0.58487 0.60844 0.62757 0.65137 0.68205 0.72732 0.76653 0.77261 0.82927 0.85004 0.86057 0.87140 0.88315 0.89168 0.90030 0.91002 0.91939 0.92680 0.93726 0.95366 0.97260 0.98901 0.99632 1.00153 1.00670 1.01057 1.01390 1.01816 1.03589 1.05332 1.05904 1.07866 1.08240 1.08646 1.10404 1.10954 1.11451 1.12602 1.13581 1.13608 1.13988 1.15792 1.17117 1.19272 1.19915 1.20211 1.21235 1.21965 1.23907 1.27795 1.28513 1.31612 1.32414 1.36210 1.38419 1.39209 1.51580 1.65059 1.76797 1.80448 22.46176 22.48226 22.51651 22.55295 22.57225 22.58859 22.60891 22.62164 22.64367 22.65098 22.65896 22.67665 22.68565 22.70002 41.48305 41.55011 41.55817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294741 -0.288245 -0.448789 -0.023391 -0.424341 -0.402141 -0.305426 -0.364489 -0.354571 -0.726657 -0.275298 0.016270 -0.697847 -0.709522 -0.230482 -0.393569 -0.316163 0.207526 0.195820 0.183807 0.202394 0.223530 0.189696 0.183912 0.189718 0.201566 0.193777 0.194592 0.217518 0.214476 0.220681 0.207069 0.189316 0.188380 0.215620 0.210255 0.209941 0.248429 0.210625 0.217757 0.174887 0.179902 0.229224 0.230476 0.183190 0.184241 0.341076 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 O O O C C C C C C C C C C C C C C -0.294741 -0.288245 -0.107713 0.184136 -0.044715 0.023782 0.068182 0.026795 0.033798 -0.073982 0.121087 0.204651 -0.062032 -0.032710 0.124307 0.066132 0.051269 0.00000 -1.03140026e-01 3.55146045e-01 -7.05278661e-01 2.21258882e+02 -4.04404028e-01 1.46224990e+02 -2.92781737e-01 -2.52736438e+00 1.34969154e+02 -24.7728 -17.9276 -1.6881 -0.0009 0.0006 0.0011 5.0427 17.7517 28.7780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6799 17.4542 28.6615 38.8352 41.0521 42.5451 59.5645 72.7546 79.9281 111.1231 112.4919 120.8830 129.0269 137.8375 150.8940 166.9889 203.4598 214.6049 224.3845 240.7689 258.2027 266.8982 272.7951 301.1381 317.5906 331.7698 396.3844 421.3274 456.9608 472.3914 522.1453 541.1081 551.2014 727.2802 758.0845 770.2430 797.5357 807.1341 822.8230 886.0069 888.9947 897.7225 914.4507 922.1698 927.8285 968.4481 972.0240 979.9913 988.8290 1017.0989 1024.9221 1030.3204 1038.9432 1056.0135 1075.8453 1080.7983 1086.9485 1093.0085 1116.7512 1129.5327 1133.7911 1153.1552 1156.3793 1167.9043 1177.4256 1200.5510 1211.9552 1214.4455 1221.9350 1248.8809 1265.5281 1268.2203 1275.2955 1279.9236 1284.2132 1288.8461 1296.7309 1306.0643 1327.3959 1334.5800 1343.6253 1352.4595 1356.7588 1360.8676 1371.3697 1387.0542 1389.6357 1393.1063 1404.3394 1420.1977 1460.0640 1465.0130 1466.6825 1467.8774 1471.8836 1473.8340 1474.4947 1476.6004 1477.5346 1483.7584 1484.8246 1485.7793 1490.4748 1492.8316 1496.4915 2910.5614 2911.3456 2925.9646 2934.1426 2942.7018 2950.0789 2952.5184 2957.5748 2962.0178 2967.4556 2970.1304 2971.5741 2971.6986 2976.6332 2986.1418 2989.5596 2996.9859 2997.0647 3007.8787 3021.0264 3034.3278 3039.4511 3067.9533 3069.2492 3070.4134 3073.1718 3084.0719 3087.6244 3093.2537 3567.3655 2.7991 4.3947 4.0878 2.2771 2.9737 3.1392 1.6449 2.9045 3.7829 2.6707 2.4524 2.7856 2.4461 3.1698 1.5741 4.4409 2.7843 1.2388 1.1217 1.3573 3.6873 2.3530 1.0889 2.4688 3.3983 3.4068 3.2968 2.8943 2.8396 3.0703 2.4121 2.6347 3.2756 1.0948 1.3013 1.7252 1.0769 1.3963 3.0716 1.1758 1.7964 2.9000 1.3051 1.3420 3.3548 3.6384 1.9137 2.2943 1.8762 2.5395 1.4016 3.3436 2.7367 4.7022 2.6628 2.7145 3.0687 2.1729 1.6314 1.5467 1.8712 2.1369 1.8553 2.1329 1.1900 1.2214 1.4063 1.2792 1.3412 1.2525 1.1760 1.2079 1.1180 1.1549 1.1803 1.0703 1.2578 1.3194 1.4235 1.3296 1.4916 1.4566 1.4439 1.4909 1.2720 1.2321 1.2189 1.3723 1.5069 1.4704 1.0702 1.0728 1.0581 1.0650 1.0570 1.0741 1.0721 1.0468 1.0705 1.0771 1.0645 1.0671 1.0747 1.0670 1.0854 1.0560 1.0548 1.0549 1.0619 1.0774 1.0867 1.0673 1.0599 1.1031 1.0597 1.0896 1.0363 1.1060 1.0365 1.0362 1.0792 1.1058 1.0835 1.1005 1.0594 1.1038 1.0984 1.1006 1.0985 1.0993 1.1004 1.1002 1.1048 1.0989 1.0664 0.0006 0.0008 0.0020 0.0020 0.0030 0.0033 0.0034 0.0091 0.0142 0.0194 0.0183 0.0240 0.0240 0.0355 0.0211 0.0730 0.0679 0.0336 0.0333 0.0464 0.1448 0.0988 0.0477 0.1319 0.2020 0.2209 0.3052 0.3027 0.3494 0.4037 0.3875 0.4545 0.5864 0.3412 0.4406 0.6030 0.4036 0.5359 1.2253 0.5438 0.8365 1.3770 0.6430 0.6724 1.7016 2.0106 1.0653 1.2982 1.0809 1.5478 0.8675 2.0913 1.7404 3.0895 1.8159 1.8682 2.1361 1.5294 1.1988 1.1627 1.4172 1.6742 1.4617 1.7141 0.9720 1.0372 1.2170 1.1116 1.1799 1.1510 1.1097 1.1447 1.0713 1.1148 1.1469 1.0475 1.2461 1.3261 1.4778 1.3953 1.5866 1.5698 1.5660 1.6268 1.4094 1.3967 1.3868 1.5691 1.7510 1.7474 1.3442 1.3566 1.3410 1.3520 1.3491 1.3746 1.3733 1.3447 1.3770 1.3971 1.3828 1.3880 1.4066 1.4010 1.4321 5.2705 5.2673 5.3211 5.3865 5.4967 5.5720 5.4817 5.4624 5.7022 5.4978 5.6631 5.3916 5.7547 5.4107 5.4437 5.6829 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