Gaussian 09 GINC-KIMIK2123 CBGUSER 000091128 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9731.inp" -scrdir="/scratch/" chk=000091128.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091128 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 4 5 9 16 5 6 8 17 7 10 18 19 20 7 21 22 23 24 13 14 15 11 25 26 12 27 28 12 29 30 31 32 33 34 35 36 37 38 39 1.2301 1.5426 1.5356 1.5359 1.0995 1.5351 1.5337 1.5277 1.0997 1.5334 1.5305 1.0999 1.094 1.0948 1.5273 1.0944 1.0938 1.0967 1.0976 1.5379 1.5379 1.5378 1.5229 1.0979 1.0964 1.5124 1.0959 1.0957 1.5114 1.095 1.0953 1.0946 1.0967 1.0957 1.0926 1.0927 1.0986 1.0957 1.0967 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 5 5 5 6 6 8 2 2 2 7 7 10 2 2 2 3 3 19 3 3 3 7 7 21 4 4 4 6 6 23 3 3 3 13 13 14 2 2 2 11 11 25 4 4 4 12 12 27 9 9 9 12 12 29 1 1 10 8 8 8 31 31 32 8 8 8 34 34 35 8 8 8 37 37 38 2 2 2 2 2 2 3 3 3 3 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 9 16 9 16 16 6 8 17 8 17 17 7 10 18 10 18 18 3 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 13 14 15 14 15 15 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.8598 110.1742 108.7874 110.7472 108.0179 108.1667 110.8967 110.6528 107.7348 110.6347 107.7456 109.068 110.8749 110.9705 108.1889 110.6974 108.0641 107.9177 111.5938 107.3953 107.4134 111.8379 111.0301 107.3361 111.7468 111.4376 112.1544 107.0737 106.757 107.3713 111.5893 109.9037 109.9268 109.2961 109.2351 106.7659 109.736 109.7349 109.7365 109.2117 109.197 109.2074 111.7098 109.602 110.1008 109.2115 109.1759 106.9174 110.5134 111.459 110.0985 107.9257 108.7318 108.0211 110.7359 109.8385 110.8998 109.1102 108.0609 108.1263 121.6207 121.6111 116.5329 112.7287 110.6794 111.3861 106.0682 108.452 107.238 113.8399 113.8439 109.089 108.8978 105.2336 105.2344 111.3949 110.6752 112.7444 107.224 108.4722 106.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 7 7 7 18 18 18 3 3 3 21 21 21 22 22 22 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 2 2 2 25 25 25 26 26 26 4 4 27 27 28 28 9 9 29 29 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 7 10 18 7 10 18 7 10 18 3 19 20 3 19 20 3 19 20 11 25 26 11 25 26 11 25 26 2 19 20 2 19 20 2 19 20 7 21 22 7 21 22 7 21 22 13 14 15 13 14 15 13 14 15 6 23 24 6 23 24 6 23 24 12 27 28 12 27 28 12 27 28 4 23 24 4 23 24 4 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 29 30 12 29 30 12 29 30 1 11 1 11 1 11 1 10 1 10 1 10 55.495 178.9484 -62.8398 178.4431 -58.1035 60.1084 -63.1426 60.3108 178.5226 -55.7876 67.1166 -177.7 -178.4037 -55.4996 59.6838 63.3144 -173.7814 -58.598 57.779 -63.4028 179.258 -179.207 59.6112 -57.728 -61.0156 177.8025 60.4633 55.2149 -65.1164 175.0163 178.3789 58.0475 -61.8197 -62.4715 177.1972 57.3299 -54.7835 -174.5336 65.0555 -177.9579 62.2919 -58.1189 62.8963 -56.8538 -177.2647 178.3348 -61.6578 58.3445 -58.3496 61.6578 -178.3399 59.9938 -179.9988 -59.9965 -55.3922 -176.8072 65.9615 -179.0024 59.5826 -57.6487 63.0182 -58.3968 -175.628 53.3174 -66.694 173.4514 176.8726 56.8612 -62.9935 -65.0587 174.9299 55.0752 55.284 177.0508 -66.4704 177.5702 -60.663 55.8158 -67.68 54.0869 170.5656 70.9404 -170.4482 -51.2395 -49.3852 69.2262 -171.5652 -168.7411 -50.1297 69.079 62.8926 -62.7294 -179.9201 -176.7811 57.597 -59.5938 -57.4317 176.9464 59.7556 51.0586 170.2526 -71.1657 -69.2596 49.9344 168.5161 171.3818 -69.4242 49.1576 -52.3968 -172.9763 67.5645 69.0113 -51.5682 -171.0274 -174.4092 65.0113 -54.4479 134.9779 -50.5099 -102.9108 71.6014 14.0275 -171.4603 -135.5894 49.8978 -14.5777 170.9095 102.7648 -71.748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8969 LenP2D= 29884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.82D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00271 0.00284 0.00316 0.00469 0.00485 0.00540 0.00572 0.00602 0.01441 0.01609 0.02085 0.02521 0.03370 0.03553 0.03717 0.03836 0.03961 0.04251 0.04304 0.04578 0.04705 0.04805 0.04846 0.04912 0.05082 0.05116 0.05149 0.05222 0.05344 0.05394 0.05456 0.05527 0.05533 0.05534 0.05614 0.05885 0.05967 0.06078 0.06335 0.07847 0.08192 0.08234 0.08294 0.08316 0.08552 0.08909 0.09143 0.09296 0.09936 0.10933 0.11839 0.13439 0.14034 0.14762 0.14937 0.15662 0.15851 0.15991 0.15999 0.16000 0.16000 0.16010 0.16051 0.16111 0.16261 0.17676 0.19555 0.21037 0.21693 0.22754 0.25000 0.27303 0.27676 0.27922 0.28209 0.28510 0.28771 0.28923 0.28969 0.29265 0.30041 0.30413 0.30634 0.32162 0.32272 0.33386 0.33717 0.33795 0.33837 0.33930 0.33970 0.34033 0.34046 0.34058 0.34100 0.34120 0.34160 0.34167 0.34186 0.34208 0.34251 0.34289 0.34325 0.34369 0.34432 0.34500 0.34525 0.34914 0.36102 0.88570 RFO step: Lambda=-1.24882662D-07. 1 2 0.00096956 0.00000067 0.00000061 0.00000027 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.38250 2.93033 2.92893 2.92315 2.10642 2.93687 2.93580 2.98229 2.10769 2.91941 2.93871 2.10335 2.09797 2.09103 2.92287 2.08915 2.09597 2.09438 2.09974 2.93988 2.93570 2.93949 2.93767 2.09644 2.09268 2.88596 2.10036 2.08738 2.88767 2.08564 2.09870 2.08713 2.09070 2.09237 2.08893 2.08839 2.09103 2.09263 2.09082 2.08769 1.93422 1.93065 1.87485 1.94807 1.88571 1.88765 1.90186 1.99094 1.86540 1.98688 1.86671 1.84303 1.93116 1.93838 1.87486 1.94578 1.88547 1.88538 1.96439 1.89419 1.89628 1.91354 1.92822 1.86419 1.95320 1.93005 1.91131 1.90232 1.89859 1.86606 1.95103 1.91756 1.90044 1.91982 1.91056 1.86218 1.91321 1.95953 1.91656 1.89771 1.87706 1.89782 1.95807 1.90446 1.92205 1.90657 1.90759 1.86259 1.95535 1.88912 1.94581 1.88855 1.90159 1.88108 1.94479 1.95237 1.89635 1.90241 1.88310 1.88251 2.13652 2.13473 2.01187 1.95762 1.92427 1.93909 1.87269 1.88555 1.88168 1.95110 1.95058 1.92052 1.88653 1.87575 1.87620 1.93968 1.92367 1.95663 1.88127 1.88585 1.87384 0.95635 3.12700 -1.09797 3.12660 -0.98594 1.07228 -1.09994 1.07072 3.12893 -0.98608 1.13505 -3.12727 3.13682 -1.02524 0.99562 1.06358 -3.09848 -1.07761 0.98566 -1.12965 3.11455 -3.13522 1.03266 -1.00633 -1.06314 3.10473 1.06574 0.97728 -1.13280 3.10042 -3.06426 1.10885 -0.94112 -1.03418 3.13893 1.08897 -0.96840 -3.09285 1.13836 3.07088 0.94643 -1.10555 1.04222 -1.08223 -3.13422 3.05709 -1.11500 0.99856 -1.02841 1.08269 -3.08694 1.01404 3.12514 -1.04449 -0.96362 -3.10015 1.14942 -3.13004 1.01662 -1.01700 1.08418 -1.05234 -3.08596 0.92131 -1.15956 3.05763 3.08365 1.00278 -1.06321 -1.13052 3.07180 1.00581 0.98528 3.12051 -1.12188 3.12559 -1.02237 1.01842 -1.12885 1.00639 3.04718 1.18256 -3.01486 -0.92982 -0.96551 1.12025 -3.07790 -3.01764 -0.93188 1.15315 1.04808 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2.93980 2.93568 2.93941 2.93772 2.09643 2.09264 2.88598 2.10035 2.08731 2.88768 2.08560 2.09869 2.08713 2.09066 2.09236 2.08897 2.08840 2.09092 2.09262 2.09079 2.08768 1.93430 1.93087 1.87480 1.94791 1.88562 1.88765 1.90250 1.99081 1.86543 1.98676 1.86680 1.84249 1.93116 1.93827 1.87505 1.94568 1.88556 1.88533 1.96432 1.89419 1.89630 1.91367 1.92810 1.86424 1.95322 1.92990 1.91153 1.90228 1.89853 1.86607 1.95093 1.91778 1.90045 1.91969 1.91045 1.86230 1.91305 1.95968 1.91651 1.89773 1.87711 1.89780 1.95802 1.90448 1.92211 1.90652 1.90752 1.86268 1.95494 1.88892 1.94584 1.88870 1.90178 1.88134 1.94438 1.95239 1.89625 1.90256 1.88326 1.88271 2.13653 2.13483 2.01176 1.95747 1.92419 1.93918 1.87285 1.88555 1.88166 1.95111 1.95055 1.92054 1.88631 1.87588 1.87628 1.93987 1.92360 1.95638 1.88124 1.88588 1.87398 0.95669 3.12713 -1.09785 3.12694 -0.98581 1.07241 -1.09951 1.07093 3.12914 -0.98564 1.13560 -3.12665 3.13702 -1.02492 0.99602 1.06394 -3.09800 -1.07706 0.98545 -1.12978 3.11426 -3.13527 1.03268 -1.00647 -1.06340 3.10455 1.06540 0.97653 -1.13360 3.09956 -3.06473 1.10833 -0.94170 -1.03536 3.13770 1.08767 -0.96776 -3.09207 1.13908 3.07124 0.94694 -1.10510 1.04324 -1.08106 -3.13310 3.05594 -1.11613 0.99748 -1.02888 1.08224 -3.08734 1.01328 3.12439 -1.04519 -0.96392 -3.10035 1.14894 -3.13012 1.01663 -1.01727 1.08417 -1.05227 -3.08617 0.92179 -1.15889 3.05809 3.08398 1.00330 -1.06291 -1.13017 3.07234 1.00613 0.98494 3.12028 -1.12210 3.12504 -1.02280 1.01800 -1.12944 1.00591 3.04670 1.18177 -3.01560 -0.93058 -0.96640 1.11941 -3.07875 -3.01855 -0.93274 1.15228 1.04671 -1.07021 3.12977 -3.11657 1.04970 -1.03351 -1.07761 3.08865 1.00545 0.92533 3.00989 -1.18717 -1.15532 0.92924 3.01537 3.07576 -1.12287 0.96326 -0.90501 -3.03943 1.16729 1.20904 -0.92537 -3.00184 -3.04211 1.10666 -0.96981 2.25785 -0.87160 -1.94453 1.20921 0.09666 -3.03279 -2.27417 0.85529 -0.11128 3.01818 1.92896 -1.22477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.006875 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.412994e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 4 5 9 16 5 6 8 17 7 10 18 19 20 7 21 22 23 24 13 14 15 11 25 26 12 27 28 12 29 30 31 32 33 34 35 36 37 38 39 1.2608 1.5507 1.5499 1.5469 1.1147 1.5541 1.5536 1.5782 1.1153 1.5449 1.5551 1.113 1.1102 1.1065 1.5467 1.1055 1.1091 1.1083 1.1111 1.5557 1.5535 1.5555 1.5545 1.1094 1.1074 1.5272 1.1115 1.1046 1.5281 1.1037 1.1106 1.1045 1.1064 1.1072 1.1054 1.1051 1.1065 1.1074 1.1064 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 9 5 5 5 6 6 8 2 2 2 7 7 10 2 2 2 3 3 19 3 3 3 7 7 21 4 4 4 6 6 23 3 3 3 13 13 14 2 2 2 11 11 25 4 4 4 12 12 27 9 9 9 12 12 29 1 1 10 8 8 8 31 31 32 8 8 8 34 34 35 8 8 8 37 37 38 2 2 2 2 2 2 3 3 3 3 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 9 16 9 16 16 6 8 17 8 17 17 7 10 18 10 18 18 3 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 13 14 15 14 15 15 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.8225 110.6181 107.4213 111.6161 108.043 108.1545 108.9685 114.0724 106.8797 113.8398 106.9546 105.5977 110.6475 111.061 107.4215 111.4849 108.0296 108.0242 112.5513 108.529 108.6486 109.6377 110.479 106.8103 111.9104 110.5835 109.5099 108.995 108.7811 106.9174 111.7857 109.8683 108.8871 109.9978 109.4671 106.6949 109.6189 112.2729 109.8108 108.7307 107.5477 108.7368 112.189 109.1175 110.1251 109.2386 109.2971 106.7183 112.0335 108.2387 111.4865 108.206 108.9532 107.7777 111.4285 111.8624 108.6528 109.0 107.8936 107.8598 122.4137 122.3111 115.2718 112.1632 110.2524 111.1015 107.2973 108.034 107.8121 111.7897 111.7598 110.0378 108.0904 107.4725 107.4982 111.1356 110.218 112.1065 107.7891 108.051 107.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 7 7 7 18 18 18 3 3 3 21 21 21 22 22 22 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 2 2 2 25 25 25 26 26 26 4 4 27 27 28 28 9 9 29 29 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 7 10 18 7 10 18 7 10 18 3 19 20 3 19 20 3 19 20 11 25 26 11 25 26 11 25 26 2 19 20 2 19 20 2 19 20 7 21 22 7 21 22 7 21 22 13 14 15 13 14 15 13 14 15 6 23 24 6 23 24 6 23 24 12 27 28 12 27 28 12 27 28 4 23 24 4 23 24 4 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 29 30 12 29 30 12 29 30 1 11 1 11 1 11 1 10 1 10 1 54.7949 179.1641 -62.9088 179.1408 -56.49 61.4371 -63.0217 61.3475 179.2746 -56.498 65.0337 -179.1794 179.7263 -58.7421 57.0449 60.9388 -177.5296 -61.7426 56.4741 -64.7243 178.4503 -179.6347 59.1668 -57.6586 -60.9137 177.8879 61.0625 55.9941 -64.9046 177.6411 -175.5691 63.5322 -53.9221 -59.2539 179.8475 62.3931 -55.485 -177.207 65.2231 175.9483 54.2263 -63.3436 59.7146 -62.0074 -179.5773 175.1584 -63.8845 57.2134 -58.9235 62.0335 -176.8686 58.1004 179.0574 -59.8447 -55.2114 -177.6253 65.8571 -179.3382 58.248 -58.2697 62.1192 -60.2946 -176.8123 52.787 -66.4381 175.1894 176.6803 57.4552 -60.9173 -64.7739 176.001 57.6285 56.4525 178.7922 -64.279 179.0829 -58.5773 58.3514 -64.6781 57.6617 174.5904 67.756 -172.7387 -53.275 -55.3198 64.1855 -176.3507 -172.8982 -53.3929 66.0709 60.0503 -61.2574 179.39 -178.4828 60.2094 -59.1432 -61.6626 177.0296 57.677 53.0718 172.5063 -67.9656 -66.1514 53.283 172.8111 176.2742 -64.2914 55.2367 -51.8362 -174.1341 66.9047 69.2926 -53.0053 -171.9665 -174.2832 63.4189 -55.5424 129.4911 -49.861 -111.2645 69.3834 5.6582 -173.6939 -130.4198 48.933 -6.487 172.8659 110.3865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108760 0.000000 6.401241 2.539655 0.000000 3.539871 1.542642 2.970436 0.000000 5.493474 1.535621 1.535117 2.534745 0.000000 6.045444 2.960711 1.533750 2.531333 2.527566 0.000000 4.824219 2.533175 2.533958 1.533431 2.954720 1.527323 0.000000 7.767682 3.889475 1.527743 4.373003 2.518919 2.517517 3.881972 0.000000 3.538670 1.535945 3.897902 2.524515 2.527514 4.374011 3.888324 5.045674 0.000000 2.398222 2.532218 4.383833 1.530500 3.893219 3.883682 2.520475 5.847502 2.967910 0.000000 2.397163 2.531529 5.070914 2.972779 3.887652 5.295079 4.401685 6.374115 1.522853 2.571726 0.000000 1.230130 2.910186 5.254047 2.500423 4.348149 5.030618 3.859373 6.648236 2.496613 1.512411 1.511358 0.000000 8.798447 5.046864 2.507212 5.275881 3.875120 2.944624 4.366569 1.537944 6.366006 6.670990 7.578069 7.690626 0.000000 7.855948 4.373117 2.507160 4.654112 2.980743 2.979651 4.361794 1.537901 5.282819 6.184308 6.673502 6.859146 2.507389 0.000000 8.432236 4.372036 2.507124 5.277611 2.945598 3.873567 5.041074 1.537827 5.280784 6.676793 6.679195 7.266506 2.507100 2.507226 0.000000 4.466832 1.099514 2.783355 2.163607 2.147458 3.334897 2.785289 4.190801 2.149681 2.761860 2.761227 3.239073 5.181273 4.994023 4.515301 0.000000 6.647107 2.771969 1.099706 3.334544 2.143459 2.142407 2.771986 2.154316 4.189545 4.524122 5.202702 5.452816 2.731571 3.460517 2.731531 2.561904 0.000000 3.577224 2.156141 3.337808 1.099942 2.775000 2.774756 2.146462 4.511437 2.739435 2.141994 3.311042 2.757934 5.496340 4.416770 5.496571 3.060775 3.981942 0.000000 5.518336 2.135312 2.191563 2.795580 1.094030 2.838251 3.372526 2.773682 2.692020 4.194819 4.119686 4.499075 4.208891 2.623062 3.302796 3.034109 3.072180 2.586969 0.000000 6.075227 2.136104 2.182057 3.463950 1.094792 3.484332 3.937654 2.791665 2.726705 4.662409 4.134699 4.915547 4.197689 3.400613 2.600596 2.429204 2.471208 3.763640 1.763311 0.000000 6.907834 3.939842 2.185683 3.454042 3.487144 1.094444 2.124164 2.799818 5.407691 4.640823 6.259278 5.920195 2.610124 3.408756 4.205030 4.126667 2.473068 3.758961 3.857855 4.333111 0.000000 6.104620 3.383355 2.194083 2.790855 2.841913 1.093783 2.119520 2.777358 4.576247 4.182876 5.554133 5.205634 3.305255 2.627446 4.212606 4.025155 3.073705 2.585432 2.717811 3.858540 1.763229 0.000000 4.926666 3.484728 3.476763 2.167769 3.943064 2.154646 1.096704 4.666596 4.684986 2.758542 5.018459 4.173863 4.967222 4.952155 5.957424 3.792537 3.772014 2.465687 4.182222 4.972221 2.448184 2.399782 0.000000 5.139868 2.822863 2.821788 2.168754 3.378652 2.154551 1.097629 4.223316 4.231881 2.743800 4.586549 4.131621 4.537451 5.015849 5.225559 2.627867 2.611316 3.060470 4.056891 4.180839 2.415670 3.028410 1.761259 0.000000 3.628362 2.166993 4.178982 2.785828 2.761005 4.526213 4.188832 5.151204 1.097865 3.367495 2.150506 2.806344 6.537623 5.060521 5.475613 3.061005 4.715448 2.545359 2.466858 3.079769 5.612969 4.462163 4.855674 4.769010 0.000000 4.430915 2.172226 4.193392 3.480651 2.752968 4.988496 4.696375 5.169920 1.096355 3.964962 2.148928 3.439579 6.553652 5.500001 5.077826 2.485638 4.377560 3.744951 3.006567 2.495804 5.989024 5.257784 5.593611 4.924492 1.762897 0.000000 2.982591 2.849641 4.577031 2.184169 4.248480 4.183495 2.759697 6.099127 3.431082 1.095886 2.898353 2.123350 6.800421 6.678796 6.840554 2.634758 4.449904 3.068251 4.783623 4.896518 4.791175 4.719289 3.083920 2.527165 4.087083 4.259909 0.000000 2.522129 3.482226 5.015035 2.166899 4.693337 4.204345 2.788091 6.420739 3.925651 1.095679 3.482640 2.133595 7.116832 6.627813 7.414171 3.786824 5.232558 2.441912 4.863838 5.567657 4.843232 4.353666 2.575369 3.122280 4.128188 4.971288 1.773250 0.000000 2.528504 3.475571 5.983628 3.925237 4.677420 6.246804 5.409929 7.193248 2.156398 3.485098 1.095040 2.137044 8.478541 7.361281 7.408448 3.782103 6.181874 4.057847 4.747219 4.820529 7.248895 6.398978 5.971909 5.661924 2.428292 2.513034 3.882013 4.253009 0.000000 2.982029 2.850940 5.295676 3.443543 4.244448 5.624345 4.671079 6.650596 2.169985 2.901056 1.095305 2.123755 7.768593 7.174619 6.844510 2.636570 5.197345 4.045795 4.713073 4.350994 6.495850 6.069092 5.354839 4.595792 3.064705 2.461074 2.802771 3.880697 1.773445 0.000000 8.748858 5.315673 2.876332 5.226289 4.285424 2.716180 4.146201 2.205505 6.679466 6.589194 7.811670 7.716417 1.094595 2.702801 3.476823 5.543117 3.242916 5.350144 4.491955 4.831457 2.138488 2.897334 4.519746 4.427959 6.769901 7.028145 6.782533 6.870871 8.728528 8.075057 0.000000 9.795001 5.978203 3.462645 6.295984 4.684524 3.990890 5.445054 2.181601 7.210029 7.722138 8.496559 8.686073 1.096733 2.831268 2.675964 6.130978 3.689623 6.447747 4.917249 4.856151 3.655386 4.213220 6.023351 5.632466 7.326331 7.303151 7.872137 8.176700 9.352293 8.699407 1.750858 0.000000 8.899258 5.125098 2.700144 5.404792 4.141161 3.197515 4.394546 2.189675 6.522573 6.670823 7.623515 7.754744 1.095665 3.471595 2.839164 5.026077 2.466550 5.828312 4.714970 4.380984 2.717222 3.849106 5.045738 4.293642 6.866483 6.672960 6.621593 7.161740 8.584042 7.662118 1.777022 1.765079 0.000000 7.400775 4.071302 2.825579 4.504089 2.693351 3.427217 4.580056 2.217483 4.692450 6.000666 6.138785 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|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 1.13249 0.85919 0.97582 0.84592 1.07169 1.34765 0.97045 0.23364 0.42602 0.31811 1.17428 0.81403 0.71932 0.56891 0.87318 0.86449 0.89607 0.00829 0.02142 0.13038 1.17429 0.81400 0.72215 0.57570 0.87574 0.86243 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0.52153 0.26027 0.52207 0.25316 0.52068 0.24332 0.52090 0.25886 0.52208 0.25582 0.52220 0.25327 0.52148 0.26223 0.51974 0.27274 0.51915 0.27347 0.51811 0.25949 0.51912 0.26451 0.51295 0.24608 0.51387 0.24268 0.51395 0.24092 0.51320 0.25581 0.51739 0.25492 0.51533 0.27114 0.51592 0.26849 0.51839 0.25465 0.51811 0.25429 0.51463 0.26992 0.51585 0.26909 0.51529 0.27015 0.51761 0.25535 3.4748 -0.6070 -1.3580 3.7798 -117.8925 -91.9531 -92.4966 3.4696 6.4286 -0.0850 -17.1118 8.8276 8.2842 3.4696 6.4286 -0.0850 94.4578 4.3275 -4.3031 -21.1364 -15.5322 -29.2874 -16.4358 1.3829 1.5971 1.5860 -5058.4657 -901.0061 -362.2306 59.4071 139.0066 6.4817 6.9706 -19.5183 1.7725 -869.4993 -793.8034 -211.3485 -9.7192 -3.2596 3.1207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177025 0.000000 6.510122 2.581697 0.000000 3.595300 1.550664 3.023080 0.000000 5.565216 1.549925 1.554125 2.552554 0.000000 6.124892 2.982667 1.553561 2.559819 2.529519 0.000000 4.897674 2.545721 2.568893 1.544886 2.962631 1.546717 0.000000 7.971889 4.004319 1.578158 4.521357 2.628063 2.624127 3.992557 0.000000 3.591861 1.546867 3.953701 2.546896 2.561542 4.413975 3.916862 5.188285 0.000000 2.446626 2.560478 4.461292 1.555098 3.935366 3.942217 2.562192 6.008105 2.987821 0.000000 2.446249 2.574049 5.155648 3.008837 3.951324 5.359271 4.446652 6.539019 1.554547 2.580681 0.000000 1.260762 2.971686 5.361785 2.555880 4.426779 5.114624 3.923090 6.848731 2.547037 1.527186 1.528090 0.000000 8.982845 5.136322 2.561160 5.406113 3.972630 3.075915 4.466465 1.555716 6.484860 6.803926 7.708050 7.860557 0.000000 8.244720 4.627352 2.600465 4.967055 3.182641 3.159325 4.601965 1.553503 5.587806 6.521634 7.016269 7.250741 2.527014 0.000000 8.611194 4.467367 2.564012 5.401020 3.067520 3.972986 5.128484 1.555510 5.405061 6.801875 6.814125 7.434624 2.509797 2.526943 0.000000 4.554721 1.114671 2.812754 2.163804 2.171399 3.347306 2.779710 4.256347 2.170201 2.779641 2.805031 3.294048 5.201858 5.188327 4.553065 0.000000 6.724272 2.781854 1.115341 3.346311 2.160071 2.160584 2.772200 2.163591 4.209752 4.554996 5.243023 5.512347 2.720227 3.520571 2.738867 2.549505 0.000000 3.612681 2.162622 3.387754 1.113046 2.784571 2.798171 2.165632 4.688497 2.766195 2.174476 3.355038 2.821346 5.674546 4.774672 5.658279 3.071742 4.002019 0.000000 5.597823 2.174500 2.192614 2.818282 1.110200 2.804359 3.366019 2.904532 2.778268 4.248067 4.226889 4.605286 4.336744 2.872057 3.480388 3.084479 3.087359 2.590671 0.000000 6.167391 2.173356 2.200685 3.502237 1.106526 3.501501 3.970683 2.841421 2.765068 4.727647 4.214640 5.010981 4.252481 3.496599 2.671914 2.495667 2.513762 3.782831 1.779746 0.000000 7.018101 3.987433 2.200774 3.507051 3.501373 1.105532 2.174319 2.839901 5.468477 4.731738 6.349854 6.030806 2.685271 3.466541 4.262061 4.169555 2.512831 3.797597 3.823200 4.363193 0.000000 6.179690 3.387942 2.189674 2.829911 2.804631 1.109137 2.174202 2.895793 4.598138 4.259856 5.612661 5.297867 3.495000 2.840225 4.322421 4.031919 3.085589 2.611556 2.622572 3.821261 1.779328 0.000000 4.988893 3.508149 3.527186 2.186049 3.968150 2.189323 1.108298 4.805556 4.725463 2.792593 5.064423 4.231012 5.103293 5.231903 6.074386 3.793207 3.785166 2.499653 4.190521 5.018701 2.503211 2.495724 0.000000 5.223032 2.823483 2.845707 2.175457 3.379443 2.184595 1.111133 4.285199 4.241238 2.778549 4.611319 4.180832 4.570330 5.198113 5.252793 2.597035 2.590017 3.083125 4.054661 4.210670 2.495007 3.092264 1.780584 0.000000 3.661431 2.178897 4.238800 2.817650 2.789790 4.570556 4.227875 5.324484 1.109388 3.398637 2.187207 2.865159 6.703583 5.407462 5.641352 3.088027 4.746665 2.576202 2.545034 3.095300 5.671946 4.482832 4.911413 4.794403 0.000000 4.498054 2.190414 4.244152 3.510694 2.792615 5.030295 4.728662 5.288266 1.107398 3.993701 2.186492 3.495540 6.646893 5.760262 5.179144 2.512726 4.397375 3.780202 3.108106 2.536283 6.049837 5.275332 5.639400 4.932899 1.778732 0.000000 3.092967 2.835443 4.599594 2.176140 4.244231 4.201965 2.764605 6.177494 3.419461 1.111460 2.895088 2.151348 6.837558 6.927789 6.871861 2.595918 4.419318 3.084535 4.799879 4.920841 4.851103 4.765543 3.093353 2.516101 4.096286 4.249425 0.000000 2.563947 3.528407 5.108927 2.212874 4.756606 4.279507 2.839857 6.611873 3.974549 1.104591 3.509087 2.155974 7.282875 7.010288 7.570443 3.808701 5.272038 2.514079 4.938838 5.650267 4.942840 4.469306 2.618004 3.159141 4.198569 5.026063 1.790298 0.000000 2.564183 3.538457 6.093907 3.987662 4.769925 6.338707 5.478379 7.395161 2.216418 3.507807 1.103676 2.156690 8.646991 7.754496 7.580953 3.837252 6.242027 4.137678 4.897277 4.919766 7.362565 6.488729 6.044110 5.702209 2.507795 2.572810 3.889270 4.297377 0.000000 3.082995 2.862882 5.337338 3.452177 4.275433 5.652059 4.681072 6.747326 2.180450 2.897447 1.110582 2.147394 7.815404 7.443181 6.901871 2.641066 5.189519 4.071673 4.793164 4.408569 6.553114 6.097989 5.367110 4.578506 3.092570 2.476682 2.772190 3.886836 1.789783 0.000000 8.929074 5.391124 2.892428 5.343825 4.359766 2.813281 4.222173 2.221819 6.795595 6.713138 7.939183 7.882597 1.104463 2.757757 3.495268 5.546384 3.194540 5.524179 4.594561 4.870250 2.148163 3.094354 4.638135 4.434401 6.937845 7.121152 6.811222 7.030678 8.900624 8.118581 0.000000 10.000058 6.085547 3.527348 6.443542 4.802930 4.125609 5.556132 2.199058 7.351849 7.871402 8.647725 8.877143 1.106352 2.802419 2.690339 6.167229 3.699290 6.647974 5.073903 4.927064 3.726881 4.407038 6.172217 5.674728 7.520411 7.418447 7.920491 8.361652 9.546253 8.762482 1.780585 0.000000 9.023565 5.166983 2.758948 5.488114 4.209042 3.333338 4.470776 2.210548 6.578011 6.747637 7.681720 7.855728 1.107233 3.504731 2.810060 4.994861 2.451769 5.959270 4.813042 4.418888 2.854727 4.034615 5.156947 4.300418 6.970037 6.702322 6.600737 7.268248 8.670817 7.634008 1.789686 1.788692 0.000000 7.786343 4.317555 2.872874 4.797622 2.869303 3.541132 4.784171 2.215901 5.007555 6.328208 6.493985 6.840451 3.509432 1.105416 2.803025 5.025551 3.867644 4.473689 2.275715 3.086326 4.123009 3.101970 5.462036 5.467826 4.684941 5.124898 6.837999 6.875968 7.117015 7.017027 3.798949 3.811151 4.383910 0.000000 8.101813 4.835602 2.881864 4.822382 3.588262 2.851655 4.303701 2.215308 5.867441 6.350328 7.189362 7.192507 2.790474 1.105130 3.508403 5.469989 3.865339 4.511521 3.171717 4.171616 3.043847 2.262625 4.720580 5.027142 5.612799 6.229847 6.831857 6.672543 7.954445 7.686047 2.563719 3.186093 3.797947 1.789394 0.000000 9.334284 5.669129 3.557321 6.069394 4.177170 4.164998 5.652013 2.194486 6.581691 7.623154 8.046064 8.339365 2.756071 1.106528 2.743929 6.175576 4.342513 5.873403 3.880093 4.312810 4.299674 3.861134 6.254736 6.192244 6.386988 6.654266 8.003281 8.110849 8.754054 8.451084 3.062688 2.573549 3.794526 1.783496 1.783558 0.000000 8.630512 4.459492 2.761698 5.482297 3.311080 4.220056 5.168513 2.210901 5.446326 6.744859 6.726597 7.402773 2.811266 3.505009 1.107371 4.270763 2.473629 5.942377 4.008876 2.816101 4.444622 4.809283 6.171639 5.058879 5.889201 5.150401 6.637792 7.572572 7.539606 6.635214 3.854468 3.094573 2.659063 3.807330 4.383719 3.785738 0.000000 9.683218 5.559010 3.528973 6.439452 4.121608 4.801344 6.076952 2.198483 6.465303 7.869641 7.899132 8.519872 2.688870 2.802783 1.106415 5.656092 3.711629 6.634959 4.399979 3.719112 4.933480 5.059216 6.960755 6.212396 6.636892 6.202509 7.948497 8.601902 8.638623 7.996834 3.695977 2.394571 3.091397 3.205359 3.803893 2.561657 1.788593 0.000000 8.265419 4.225195 2.896986 5.335010 2.807834 4.353487 5.377556 2.221154 4.875450 6.709884 6.354047 7.125112 3.495088 2.756285 1.104760 4.440847 3.222976 5.494793 3.069215 2.148203 4.872176 4.567536 6.361029 5.601206 5.023996 4.518074 6.871873 7.542603 7.001845 6.515396 4.381271 3.696885 3.853716 2.576626 3.802370 3.042076 1.790231 1.781628 0.000000 1.4050242 0.2871771 0.2594246 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8911 LenP2D= 29603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.821205723465 -621.981652565431 -0.160446841966 -622.186876553050 -0.205223987619 -621.598376158722 0.588500394328 -622.189462823627 -0.591086664905 -622.256087235032 -0.066624411405 -622.256365323741 -0.000278088709 -622.256455570191 -0.000090246450 -622.256459589929 -0.000004019739 -622.256212364333 0.000247225597 -622.256212892753 -0.000000528421 -622.256212787994 0.000000104760 -622.256212922417 -0.000000134423 -622.256212928123 -0.000000005706 -622.256212928276 -0.000000000154 -622.256212928283 -0.000000000007 -622.256212928 16 6.198420881256e+02 -3.606130278804e+03 1.283906980595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36710856e+00 -2.38824570e-01 -5.34274281e-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 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 -0.039996979 0.008547268 0.024127297 0.000085419 -0.002419219 0.008797636 -0.005855166 0.001086868 0.010410376 0.004830720 0.002287458 -0.012236100 -0.013263444 0.004364558 -0.008899865 -0.011042025 0.006398596 -0.006006620 -0.001218656 -0.000981569 0.001752665 0.007432127 -0.001928772 0.003535281 0.006935159 -0.000844345 -0.005526534 -0.000509543 -0.001646931 0.010191473 -0.002816612 -0.003248290 0.008237855 0.015562532 -0.002320800 -0.024170965 0.007350727 -0.001146937 0.001009495 0.017176663 -0.004116447 0.006465539 0.007192466 -0.002281995 0.000908886 -0.001374610 0.002250868 -0.008731066 0.000962123 0.000146270 -0.008211377 0.000825447 -0.001536000 0.007933679 0.002229870 0.000168612 0.007926198 0.003663172 -0.006060402 -0.002047511 0.007106204 0.002978408 -0.001357802 0.003521542 -0.002364719 0.007831692 -0.003166534 0.006854163 0.002223517 -0.002432368 -0.000024930 -0.008231110 0.001165070 -0.000302804 0.007057577 0.003229297 -0.006663216 -0.001692067 0.002684110 0.000737552 -0.008864011 -0.003882134 0.005285370 0.000834262 -0.006993767 -0.002265493 0.000372687 0.000560314 -0.000748221 -0.008892175 -0.002315932 0.005221790 0.002166886 0.006238999 -0.002878215 0.000952985 -0.001289000 0.001538696 -0.007075023 -0.006176387 -0.004004133 0.001057702 -0.003855254 0.006131749 0.001083816 0.006984695 -0.001704577 0.001435332 -0.001766807 -0.000441569 -0.007243532 0.006889976 -0.000230898 0.001001593 -0.004671411 -0.003837743 0.001871332 0.039996979 0.007290228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.269870690357 -622.269921191597 -0.000050501240 -622.269921553162 -0.000000361565 -622.269748147867 0.000173405295 -622.269748445346 -0.000000297479 -622.269748515599 -0.000000070253 -622.269748564615 -0.000000049015 -622.269748571165 -0.000000006550 -622.269748571399 -0.000000000235 -622.269748571431 -0.000000000032 -622.269748571420 0.000000000011 -622.269748571 11 6.188688854262e+02 -3.567428116629e+03 1.265117779953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748456 -9.981934 -9.911848 -9.906775 -9.903594 -9.901827 -9.901731 -9.899355 -9.898399 -9.893368 -9.889496 -9.888723 -9.879714 -9.879363 -9.879077 -0.942358 -0.776152 -0.744996 -0.709797 -0.690111 -0.660357 -0.634365 -0.613137 -0.612131 -0.569458 -0.543784 -0.534675 -0.504531 -0.475585 -0.463737 -0.424312 -0.416450 -0.409546 -0.397800 -0.393976 -0.386157 -0.383509 -0.378650 -0.372267 -0.365179 -0.344212 -0.339541 -0.336269 -0.325974 -0.322160 -0.318351 -0.311365 -0.306833 -0.305094 -0.295821 -0.294186 -0.285776 -0.280819 -0.276449 -0.267437 -0.249258 -0.248662 -0.189218 -0.059433 0.068143 0.082766 0.083952 0.090228 0.096797 0.104518 0.105854 0.113661 0.114316 0.117397 0.122077 0.130444 0.139701 0.144186 0.146330 0.150177 0.156083 0.159311 0.165123 0.166359 0.171986 0.177745 0.183306 0.184600 0.186980 0.192057 0.196519 0.200387 0.208903 0.214038 0.219639 0.224925 0.229605 0.235059 0.242428 0.252142 0.265345 0.267984 0.275614 0.283262 0.294630 0.295423 0.299456 0.310766 0.313224 0.325128 0.331347 0.337200 0.343559 0.354180 0.361511 0.372625 0.373927 0.384863 0.393333 0.398331 0.410753 0.417159 0.420700 0.426149 0.439975 0.458547 0.471077 0.476051 0.490235 0.500086 0.502420 0.512517 0.519545 0.529681 0.535865 0.554752 0.559056 0.586306 0.599713 0.610572 0.631533 0.701725 0.715179 0.728503 0.768763 0.783201 0.813257 0.840006 0.851076 0.857645 0.893549 0.905189 0.923527 0.941736 0.958024 0.962367 0.974477 0.986554 0.990936 1.020588 1.041403 1.051846 1.061667 1.082852 1.088291 1.098872 1.115435 1.123105 1.132664 1.141143 1.153367 1.162882 1.176804 1.187887 1.211354 1.237043 1.244757 1.264643 1.280894 1.311693 1.318890 1.333932 1.341565 1.434734 1.483538 1.516045 1.571295 1.660218 22.412909 22.504885 22.561821 22.588041 22.629541 22.641175 22.650077 22.652653 22.656027 22.685581 22.689974 22.703514 22.715571 22.744073 41.540453 29.117132 15.956718 15.961073 15.958292 15.957966 15.956574 15.956652 15.955039 15.958724 15.957214 15.956398 15.956979 15.956328 15.956310 15.956414 2.640503 1.297738 1.330854 1.376994 1.419696 1.445262 1.522012 1.321556 1.331759 1.439975 1.399399 1.357207 1.070220 1.396909 1.309868 0.979116 1.015853 1.058616 1.226726 1.136981 1.053024 1.095374 1.125154 1.180702 1.198837 1.528230 1.229591 1.174092 1.143381 1.111598 1.200522 1.228013 1.320956 1.432906 1.225239 1.205980 1.437837 1.253491 1.253485 1.205958 1.520890 1.415179 2.298947 2.043293 1.099524 1.009741 0.996268 1.141561 1.086409 1.052112 1.058980 1.065101 1.122414 1.050418 1.186880 1.104115 1.045499 1.304438 1.210062 1.243281 1.398936 1.047254 1.096480 1.173468 1.177315 1.132821 1.228689 1.315532 1.184456 1.242431 1.271844 1.254515 1.312673 1.126964 1.502150 1.434718 1.296894 1.436695 1.496785 1.629574 1.563273 1.702552 1.673582 1.271567 1.652027 1.315981 1.387338 1.412015 1.573153 1.641949 1.768006 1.520789 1.703519 1.994806 1.863819 1.601976 1.934332 1.442213 1.415422 2.113680 2.045789 2.592768 1.970438 1.734582 2.078819 2.014705 2.711400 2.397851 2.230612 1.965225 2.084433 2.400085 2.147084 2.393150 2.528222 2.144483 2.020784 2.049112 1.964724 2.170611 1.980128 2.242663 2.086388 2.008279 2.170920 1.973720 2.496752 2.697280 2.431085 2.511748 2.540208 2.710668 2.993947 3.074893 3.065571 3.114320 3.053515 3.002870 2.992649 2.892742 2.713953 2.949795 3.017757 2.695985 2.736425 2.771316 2.694945 2.727105 2.824829 2.699449 2.734645 2.757224 2.706339 2.739332 2.654897 2.640091 2.708396 2.645523 2.692076 2.995105 2.768251 2.708664 2.737750 2.902204 3.059362 3.078319 3.144885 5.066405 57.420296 57.414835 57.408903 57.415760 57.409752 57.402775 57.384972 57.398193 57.395620 57.375629 57.388007 57.389319 57.383917 57.393213 105.845016 6.188688854262D+02 PT2018.100S 2017-06-19T08:11:29.000+02:00 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 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 -0.180971 -0.070384 -0.024797 -0.033253 -0.571717 -0.516673 -0.511950 0.400269 -0.491868 -0.608101 -0.538591 0.166427 -0.789130 -0.801220 -0.787874 0.218197 0.224776 0.236005 0.220239 0.222100 0.224530 0.216287 0.207518 0.207385 0.222401 0.216377 0.240968 0.243453 0.245130 0.230986 0.227686 0.213523 0.215592 0.226956 0.227604 0.215445 0.215066 0.214563 0.227045 0.00000 -9.90183 -9.90173 -9.89935 -9.89840 -9.89337 -9.88950 -9.88872 -9.87971 -9.87936 -9.87908 -0.94236 -0.77615 -0.74500 -0.70980 -0.69011 -0.66036 -0.63436 -0.61314 -0.61213 -0.56946 -0.54378 -0.53467 -0.50453 -0.47558 -0.46374 -0.42431 -0.41645 -0.40955 -0.39780 -0.39398 -0.38616 -0.38351 -0.37865 -0.37227 -0.36518 -0.34421 -0.33954 -0.33627 -0.32597 -0.32216 -0.31835 -0.31136 -0.30683 -0.30509 -0.29582 -0.29419 -0.28578 -0.28082 -0.27645 -0.26744 -0.24926 -0.24866 -0.18922 -0.05943 0.06814 0.08277 0.08395 0.09023 0.09680 0.10452 0.10585 0.11366 0.11432 0.11740 0.12208 0.13044 0.13970 0.14419 0.14633 0.15018 0.15608 0.15931 0.16512 0.16636 0.17199 0.17775 0.18331 0.18460 0.18698 0.19206 0.19652 0.20039 0.20890 0.21404 0.21964 0.22492 0.22960 0.23506 0.24243 0.25214 0.26535 0.26798 0.27561 0.28326 0.29463 0.29542 0.29946 0.31077 0.31322 0.32513 0.33135 0.33720 0.34356 0.35418 0.36151 0.37263 0.37393 0.38486 0.39333 0.39833 0.41075 0.41716 0.42070 0.42615 0.43997 0.45855 0.47108 0.47605 0.49023 0.50009 0.50242 0.51252 0.51954 0.52968 0.53586 0.55475 0.55906 0.58631 0.59971 0.61057 0.63153 0.70172 0.71518 0.72850 0.76876 0.78320 0.81326 0.84001 0.85108 0.85764 0.89355 0.90519 0.92353 0.94174 0.95802 0.96237 0.97448 0.98655 0.99094 1.02059 1.04140 1.05185 1.06167 1.08285 1.08829 1.09887 1.11543 1.12311 1.13266 1.14114 1.15337 1.16288 1.17680 1.18789 1.21135 1.23704 1.24476 1.26464 1.28089 1.31169 1.31889 1.33393 1.34157 1.43473 1.48354 1.51604 1.57130 1.66022 22.41291 22.50488 22.56182 22.58804 22.62954 22.64117 22.65008 22.65265 22.65603 22.68558 22.68997 22.70351 22.71557 22.74407 41.54045 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 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0.26265 0.51352 0.27969 0.51675 0.27088 0.51704 0.26884 0.51440 0.28152 0.51422 0.28180 0.51296 0.28978 0.51295 0.26966 0.51408 0.27363 0.50663 0.27306 0.50981 0.24888 0.50989 0.24738 0.50719 0.27660 0.51337 0.26883 0.51107 0.27996 0.51121 0.27895 0.51286 0.26760 0.51288 0.26692 0.51070 0.28003 0.51112 0.27937 0.51105 0.27941 0.51345 0.26866 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 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 -0.200652 -0.041059 0.039339 -0.039409 -0.562437 -0.502957 -0.475621 0.324050 -0.476891 -0.578303 -0.520785 0.182060 -0.749809 -0.758960 -0.750028 0.198093 0.179622 0.222351 0.206793 0.212364 0.214127 0.204081 0.203980 0.197254 0.217388 0.212284 0.220308 0.241313 0.242733 0.216214 0.217798 0.208970 0.209839 0.219538 0.220199 0.209269 0.209512 0.209539 0.217891 0.00000 1.42881555e+00 -2.46822810e-01 -5.56003100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6317 -0.6274 -1.4132 3.9471 -118.8710 -92.2775 -93.0988 3.4378 6.5050 -0.0864 -17.4553 9.1383 8.3170 3.4378 6.5050 -0.0864 112.9540 4.1618 -5.3101 -20.7476 -17.5368 -29.6158 -15.9599 1.1551 1.0682 1.4111 -5356.7074 -909.5727 -374.2402 68.6649 116.6732 12.4416 5.5826 -46.0858 0.4832 -912.2817 -841.7640 -217.2932 -8.8832 -10.5064 4.9998 0 -622.2697486 3.72E-9 3.914E-5 -12.9775553,6.7940896,6.1834657,2.5559482,4.8363131,-0.064218 C01 [X(C14H24O1)] 1.4288155 -0.2468228 -0.5560031 @ 0.000040231 0.000030230 0.000005081 -0.000005320 0.000043584 0.000037776 -0.000302101 0.000075637 0.000036552 0.000036514 -0.000016850 -0.000018284 0.000023045 -0.000013241 -0.000053983 0.000045686 -0.000058309 -0.000025949 -0.000030366 0.000022450 0.000007157 0.000132006 -0.000059071 0.000045456 0.000011984 0.000001016 -0.000010836 0.000008829 0.000061907 0.000052714 -0.000008513 -0.000008779 0.000036441 -0.000016277 0.000020108 -0.000012039 0.000008932 -0.000027819 -0.000009257 0.000084897 -0.000043401 -0.000009511 0.000001043 -0.000009756 -0.000018797 0.000001289 0.000013199 -0.000013063 0.000042875 -0.000013684 -0.000006408 0.000001364 0.000011525 0.000014761 -0.000008261 -0.000007393 0.000003157 -0.000010365 0.000015258 -0.000005764 0.000015415 -0.000010460 -0.000005610 0.000008062 0.000007027 0.000006398 0.000038675 -0.000001641 0.000008186 0.000023554 -0.000000715 0.000009044 -0.000010831 0.000017549 -0.000000291 -0.000028992 0.000023830 -0.000004856 0.000018529 0.000009924 -0.000006089 0.000016892 0.000012035 -0.000000304 -0.000008640 0.000032909 -0.000006284 -0.000004056 0.000031737 -0.000009917 -0.000008831 -0.000028495 0.000001359 -0.000009991 -0.000038287 -0.000006521 0.000009189 -0.000016073 -0.000001521 -0.000026944 -0.000007538 0.000002233 -0.000009037 -0.000022451 0.000001387 -0.000031896 -0.000020596 -0.000020891 -0.000007334 -0.000021299 -0.000005444 -0.000014962 -0.000009656 -0.000015272 -0.000026295 0.000005589 -0.000000814 184.14919999999995 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000091128 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25791.inp" -scrdir="/scratch/" chk=000091128-Freq.chk nprocshared=8 mem=31GB #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 000091128 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000042 0.021931 0.006156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.731287e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.1716884066 198 456 198 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177026 0.000000 6.510122 2.581697 0.000000 3.595299 1.550664 3.023080 0.000000 5.565215 1.549925 1.554125 2.552554 0.000000 6.124892 2.982668 1.553561 2.559819 2.529520 0.000000 4.897674 2.545721 2.568892 1.544887 2.962630 1.546717 0.000000 7.971889 4.004319 1.578158 4.521357 2.628063 2.624127 3.992556 0.000000 3.591861 1.546867 3.953701 2.546896 2.561542 4.413975 3.916863 5.188285 0.000000 2.446627 2.560478 4.461291 1.555098 3.935365 3.942217 2.562192 6.008104 2.987821 0.000000 2.446250 2.574049 5.155648 3.008837 3.951323 5.359271 4.446652 6.539019 1.554546 2.580681 0.000000 1.260763 2.971686 5.361785 2.555880 4.426778 5.114624 3.923090 6.848731 2.547037 1.527187 1.528090 0.000000 8.982846 5.136322 2.561161 5.406113 3.972631 3.075915 4.466465 1.555716 6.484861 6.803926 7.708050 7.860557 0.000000 8.244719 4.627352 2.600464 4.967055 3.182641 3.159325 4.601965 1.553503 5.587806 6.521634 7.016268 7.250741 2.527015 0.000000 8.611194 4.467366 2.564011 5.401019 3.067520 3.972986 5.128483 1.555509 5.405061 6.801874 6.814124 7.434623 2.509798 2.526943 0.000000 4.554721 1.114671 2.812755 2.163804 2.171399 3.347306 2.779710 4.256347 2.170201 2.779641 2.805030 3.294048 5.201859 5.188327 4.553065 0.000000 6.724273 2.781854 1.115341 3.346311 2.160071 2.160585 2.772200 2.163591 4.209753 4.554996 5.243023 5.512347 2.720227 3.520571 2.738866 2.549505 0.000000 3.612681 2.162623 3.387754 1.113046 2.784570 2.798171 2.165632 4.688497 2.766195 2.174476 3.355038 2.821346 5.674547 4.774672 5.658279 3.071743 4.002020 0.000000 5.597823 2.174500 2.192614 2.818283 1.110200 2.804359 3.366019 2.904531 2.778268 4.248067 4.226889 4.605287 4.336744 2.872056 3.480387 3.084479 3.087359 2.590671 0.000000 6.167391 2.173356 2.200684 3.502236 1.106526 3.501501 3.970683 2.841421 2.765069 4.727646 4.214639 5.010981 4.252482 3.496598 2.671914 2.495667 2.513762 3.782831 1.779746 0.000000 7.018101 3.987434 2.200774 3.507052 3.501374 1.105532 2.174319 2.839901 5.468478 4.731738 6.349855 6.030806 2.685271 3.466541 4.262061 4.169556 2.512832 3.797598 3.823201 4.363193 0.000000 6.179690 3.387941 2.189674 2.829911 2.804630 1.109137 2.174202 2.895793 4.598138 4.259856 5.612661 5.297867 3.495001 2.840225 4.322421 4.031919 3.085589 2.611556 2.622571 3.821261 1.779328 0.000000 4.988894 3.508149 3.527185 2.186049 3.968149 2.189322 1.108298 4.805555 4.725463 2.792593 5.064424 4.231012 5.103293 5.231903 6.074386 3.793207 3.785166 2.499653 4.190521 5.018701 2.503211 2.495723 0.000000 5.223032 2.823484 2.845708 2.175457 3.379443 2.184595 1.111133 4.285199 4.241239 2.778548 4.611319 4.180832 4.570331 5.198113 5.252793 2.597036 2.590017 3.083126 4.054661 4.210670 2.495008 3.092264 1.780584 0.000000 3.661431 2.178897 4.238800 2.817650 2.789790 4.570556 4.227875 5.324485 1.109388 3.398638 2.187206 2.865160 6.703584 5.407462 5.641352 3.088027 4.746665 2.576202 2.545034 3.095300 5.671947 4.482833 4.911414 4.794403 0.000000 4.498055 2.190414 4.244152 3.510694 2.792615 5.030295 4.728663 5.288266 1.107399 3.993702 2.186491 3.495541 6.646894 5.760262 5.179143 2.512726 4.397375 3.780203 3.108106 2.536283 6.049838 5.275332 5.639401 4.932899 1.778732 0.000000 3.092967 2.835444 4.599594 2.176140 4.244231 4.201965 2.764605 6.177494 3.419461 1.111460 2.895089 2.151347 6.837558 6.927789 6.871860 2.595918 4.419318 3.084536 4.799880 4.920841 4.851103 4.765542 3.093353 2.516101 4.096286 4.249426 0.000000 2.563947 3.528407 5.108927 2.212874 4.756606 4.279506 2.839856 6.611872 3.974549 1.104591 3.509088 2.155974 7.282875 7.010288 7.570442 3.808701 5.272038 2.514079 4.938838 5.650267 4.942840 4.469306 2.618004 3.159141 4.198570 5.026064 1.790298 0.000000 2.564182 3.538457 6.093907 3.987662 4.769925 6.338707 5.478378 7.395161 2.216418 3.507807 1.103675 2.156690 8.646992 7.754495 7.580952 3.837252 6.242028 4.137678 4.897278 4.919766 7.362566 6.488729 6.044110 5.702209 2.507794 2.572811 3.889270 4.297378 0.000000 3.082996 2.862882 5.337338 3.452177 4.275432 5.652060 4.681073 6.747326 2.180450 2.897448 1.110582 2.147394 7.815404 7.443181 6.901871 2.641066 5.189520 4.071673 4.793164 4.408569 6.553115 6.097989 5.367111 4.578506 3.092570 2.476682 2.772191 3.886836 1.789783 0.000000 8.929074 5.391123 2.892427 5.343825 4.359766 2.813281 4.222173 2.221819 6.795596 6.713137 7.939182 7.882597 1.104463 2.757757 3.495268 5.546384 3.194539 5.524179 4.594561 4.870250 2.148162 3.094353 4.638134 4.434400 6.937845 7.121152 6.811222 7.030677 8.900623 8.118581 0.000000 10.000058 6.085546 3.527347 6.443541 4.802930 4.125609 5.556132 2.199058 7.351848 7.871401 8.647724 8.877143 1.106352 2.802419 2.690338 6.167229 3.699290 6.647974 5.073902 4.927064 3.726880 4.407038 6.172216 5.674728 7.520410 7.418447 7.920491 8.361651 9.546253 8.762482 1.780585 0.000000 9.023565 5.166982 2.758948 5.488113 4.209042 3.333338 4.470776 2.210547 6.578012 6.747636 7.681719 7.855728 1.107233 3.504731 2.810060 4.994862 2.451768 5.959270 4.813041 4.418888 2.854727 4.034614 5.156946 4.300418 6.970037 6.702321 6.600737 7.268248 8.670817 7.634008 1.789686 1.788692 0.000000 7.786343 4.317555 2.872875 4.797622 2.869304 3.541133 4.784171 2.215902 5.007556 6.328208 6.493984 6.840451 3.509433 1.105416 2.803025 5.025551 3.867644 4.473689 2.275715 3.086326 4.123009 3.101970 5.462036 5.467826 4.684942 5.124898 6.837999 6.875967 7.117015 7.017028 3.798949 3.811151 4.383909 0.000000 8.101814 4.835602 2.881864 4.822383 3.588263 2.851656 4.303702 2.215309 5.867442 6.350328 7.189362 7.192508 2.790474 1.105129 3.508403 5.469990 3.865340 4.511521 3.171717 4.171616 3.043847 2.262625 4.720580 5.027143 5.612800 6.229847 6.831858 6.672543 7.954446 7.686047 2.563720 3.186092 3.797947 1.789394 0.000000 9.334284 5.669129 3.557321 6.069394 4.177170 4.164999 5.652013 2.194486 6.581691 7.623154 8.046064 8.339364 2.756071 1.106528 2.743929 6.175576 4.342512 5.873403 3.880092 4.312810 4.299674 3.861134 6.254736 6.192244 6.386988 6.654266 8.003281 8.110849 8.754053 8.451084 3.062689 2.573549 3.794526 1.783496 1.783558 0.000000 8.630513 4.459492 2.761698 5.482297 3.311081 4.220056 5.168513 2.210901 5.446327 6.744859 6.726597 7.402773 2.811266 3.505009 1.107372 4.270764 2.473629 5.942377 4.008876 2.816102 4.444622 4.809283 6.171639 5.058880 5.889202 5.150401 6.637792 7.572572 7.539606 6.635215 3.854468 3.094572 2.659063 3.807330 4.383719 3.785737 0.000000 9.683217 5.559009 3.528972 6.439452 4.121607 4.801344 6.076951 2.198482 6.465303 7.869641 7.899131 8.519871 2.688870 2.802783 1.106415 5.656092 3.711629 6.634958 4.399978 3.719111 4.933479 5.059215 6.960754 6.212395 6.636892 6.202508 7.948497 8.601902 8.638623 7.996834 3.695977 2.394571 3.091396 3.205359 3.803892 2.561657 1.788593 0.000000 8.265419 4.225195 2.896986 5.335010 2.807834 4.353488 5.377556 2.221154 4.875450 6.709884 6.354047 7.125112 3.495088 2.756285 1.104759 4.440847 3.222976 5.494793 3.069215 2.148203 4.872176 4.567536 6.361029 5.601206 5.023997 4.518074 6.871873 7.542603 7.001846 6.515396 4.381271 3.696884 3.853716 2.576626 3.802370 3.042076 1.790231 1.781627 0.000000 C14H24O 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 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,7,9,6,11,5,10,2,4,3,12,8,1/E:(1,2,3)/CRV:13.3,15.1/rA:39O1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s2;s4;s9;s1s10s11;s8;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4050240 0.2871772 0.2594246 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= 9591 NPrTT= 47358 LenC2= 8911 LenP2D= 29603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.861121471560 -622.010003736384 -0.148882264824 -622.176436962943 -0.166433226560 -621.319855753879 0.856581209064 -622.167805718334 -0.847949964455 -622.269640024588 -0.101834306254 -622.269809396188 -0.000169371600 -622.269930386573 -0.000120990385 -622.269935179079 -0.000004792506 -622.269743835228 0.000191343851 -622.269744152657 -0.000000317430 -622.269744010537 0.000000142120 -622.269744207002 -0.000000196465 -622.269744213617 -0.000000006614 -622.269744213745 -0.000000000128 -622.269744213747 -0.000000000002 -622.269744214 16 6.188689150632e+02 -3.567428106752e+03 1.265117759069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154099. IVT= 139348 IEndB= 139348 NGot= 4160749568 MDV= 3966535670 LenX= 3966535670 LenY= 3966496025 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026015. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 1.60D+02 3.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 4.07D+01 1.65D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 5.88D-02 2.24D-02. 117 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 2.12D-05 3.42D-04. 49 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 9.75D-10 2.30D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 3.72D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.640 -0.705 139.459 -3.632 0.532 120.837 257.865 -5.470 224.873 -15.204 3.209 225.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1928.400S 2017-06-19T08:17:22.000+02:00 -18.74846 -9.98193 -9.91185 -9.90677 -9.90359 -9.90183 -9.90173 -9.89935 -9.89840 -9.89337 -9.88950 -9.88872 -9.87971 -9.87936 -9.87908 -0.94236 -0.77615 -0.74500 -0.70980 -0.69011 -0.66036 -0.63436 -0.61314 -0.61213 -0.56946 -0.54378 -0.53467 -0.50453 -0.47558 -0.46374 -0.42431 -0.41645 -0.40955 -0.39780 -0.39398 -0.38616 -0.38351 -0.37865 -0.37227 -0.36518 -0.34421 -0.33954 -0.33627 -0.32597 -0.32216 -0.31835 -0.31137 -0.30683 -0.30509 -0.29582 -0.29419 -0.28578 -0.28082 -0.27645 -0.26744 -0.24926 -0.24866 -0.18922 -0.05943 0.06814 0.08277 0.08395 0.09023 0.09680 0.10452 0.10585 0.11366 0.11432 0.11740 0.12208 0.13044 0.13970 0.14419 0.14633 0.15018 0.15608 0.15931 0.16512 0.16636 0.17199 0.17774 0.18331 0.18460 0.18698 0.19206 0.19652 0.20039 0.20890 0.21404 0.21964 0.22492 0.22960 0.23506 0.24243 0.25214 0.26535 0.26798 0.27561 0.28326 0.29463 0.29542 0.29946 0.31077 0.31323 0.32513 0.33135 0.33720 0.34356 0.35418 0.36151 0.37262 0.37393 0.38486 0.39333 0.39833 0.41075 0.41716 0.42070 0.42614 0.43997 0.45855 0.47108 0.47605 0.49024 0.50009 0.50242 0.51252 0.51954 0.52968 0.53587 0.55476 0.55906 0.58631 0.59972 0.61058 0.63153 0.70173 0.71518 0.72851 0.76876 0.78320 0.81326 0.84001 0.85108 0.85764 0.89355 0.90519 0.92353 0.94174 0.95802 0.96237 0.97447 0.98656 0.99094 1.02059 1.04140 1.05185 1.06167 1.08285 1.08829 1.09887 1.11543 1.12310 1.13266 1.14114 1.15337 1.16288 1.17680 1.18789 1.21136 1.23704 1.24476 1.26464 1.28089 1.31169 1.31889 1.33393 1.34157 1.43473 1.48354 1.51604 1.57129 1.66021 22.41291 22.50488 22.56182 22.58804 22.62954 22.64117 22.65008 22.65265 22.65603 22.68558 22.68997 22.70351 22.71557 22.74407 41.54045 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 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 -0.200647 -0.041059 0.039374 -0.039419 -0.562479 -0.502943 -0.475603 0.324078 -0.476922 -0.578292 -0.520760 0.182045 -0.749839 -0.758979 -0.750026 0.198095 0.179619 0.222356 0.206796 0.212374 0.214127 0.204074 0.203977 0.197245 0.217394 0.212289 0.220303 0.241310 0.242731 0.216211 0.217800 0.208975 0.209843 0.219544 0.220193 0.209273 0.209510 0.209539 0.217892 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 O C C C C C C C C C C C C C C -0.200647 0.157037 0.218993 0.182937 -0.143309 -0.084742 -0.074381 0.324078 -0.047239 -0.116679 -0.061818 0.182045 -0.113221 -0.109968 -0.113085 0.00000 1.42024870e+00 -2.42761509e-01 -5.79260797e-01 1.81640087e+02 -7.05034138e-01 1.39459429e+02 -3.63190795e+00 5.31765188e-01 1.20836778e+02 -12.8594 0.0001 0.0004 0.0006 9.8350 24.2116 34.2187 48.4924 97.4923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4550 48.1560 97.4654 103.9759 140.6031 190.2360 203.3242 212.5209 232.6596 243.9275 259.1545 276.6015 308.6743 325.9449 343.8305 368.3046 390.4373 398.7556 432.8178 444.9574 457.7754 484.8852 495.7200 519.6444 548.7610 680.1962 740.8170 751.8918 776.3365 821.9203 840.4390 846.0419 902.4610 911.7207 918.1124 923.6161 934.8624 937.9290 958.0612 994.0415 996.5651 1013.2355 1023.6600 1041.0535 1063.5087 1068.4794 1100.8838 1106.9234 1114.2754 1128.5145 1146.7818 1162.3661 1185.0274 1208.0973 1222.7291 1235.5403 1245.2040 1249.7111 1259.1810 1266.8676 1271.2314 1293.3934 1301.4332 1311.8438 1314.2664 1317.2270 1331.1206 1340.3517 1345.8936 1349.1290 1364.1178 1373.5702 1376.0550 1400.9778 1436.5802 1446.5039 1455.2416 1460.5302 1462.4905 1464.7333 1466.2273 1469.5917 1471.0306 1484.7480 1487.4312 1498.2942 1632.6773 2918.4068 2921.9573 2941.0318 2954.7417 2960.6413 2962.1243 2965.7768 2968.3297 2969.1454 2970.9292 2972.6685 2977.0916 3020.0904 3026.3153 3033.9810 3045.0910 3055.8703 3059.8497 3060.4205 3066.2403 3068.8350 3071.8141 3075.0790 3076.4075 2.4850 5.5965 3.6456 2.6446 2.9004 2.1029 1.3625 1.8505 1.8860 1.0325 1.8550 2.5189 1.8694 1.9668 2.4185 2.1693 2.5630 3.3363 2.7541 3.0353 2.7533 2.2892 2.3328 2.4747 2.8831 3.3471 2.2419 2.7255 2.1938 2.4652 2.3259 1.5850 1.9343 1.6852 1.7280 1.6910 1.3829 1.6556 1.7005 1.9101 2.0959 1.4282 1.7000 1.7732 1.3885 1.7492 2.4729 2.1402 2.4261 2.0659 1.6645 1.5804 1.6911 1.8090 2.4891 1.6922 1.6450 1.7417 1.6205 1.4683 1.3044 1.3614 1.4658 1.2825 1.3680 1.2962 1.3769 1.4949 1.6738 1.5836 1.5211 1.2073 1.2014 1.2084 1.0934 1.0883 1.0836 1.0606 1.0816 1.0872 1.0491 1.0561 1.0848 1.0521 1.0605 1.0577 9.2979 1.0814 1.0799 1.0794 1.0632 1.0617 1.0645 1.0367 1.0364 1.0656 1.0607 1.0588 1.0408 1.0979 1.1003 1.1002 1.0987 1.0996 1.0990 1.0962 1.0980 1.0993 1.0964 1.0978 1.0980 0.0016 0.0076 0.0204 0.0168 0.0338 0.0448 0.0332 0.0492 0.0601 0.0362 0.0734 0.1135 0.1049 0.1231 0.1685 0.1734 0.2302 0.3126 0.3040 0.3541 0.3400 0.3171 0.3378 0.3937 0.5115 0.9124 0.7249 0.9078 0.7790 0.9812 0.9679 0.6684 0.9282 0.8253 0.8582 0.8499 0.7121 0.8581 0.9196 1.1120 1.2264 0.8639 1.0496 1.1323 0.9253 1.1766 1.7658 1.5451 1.7748 1.5502 1.2897 1.2581 1.3992 1.5556 2.1925 1.5220 1.5028 1.6027 1.5138 1.3884 1.2420 1.3419 1.4628 1.3004 1.3922 1.3250 1.4374 1.5824 1.7863 1.6983 1.6677 1.3421 1.3403 1.3974 1.3295 1.3417 1.3520 1.3329 1.3630 1.3743 1.3289 1.3438 1.3831 1.3666 1.3824 1.3990 14.6028 5.4266 5.4322 5.5011 5.4688 5.4831 5.5029 5.3726 5.3802 5.5350 5.5159 5.5126 5.4348 5.9003 5.9374 5.9668 6.0024 6.0498 6.0624 6.0493 6.0824 6.0999 6.0954 6.1161 6.1225 0.1729 2.9156 1.7195 1.5715 0.0617 0.4514 0.0125 0.0871 0.1547 0.0145 0.1315 0.3029 0.0701 0.1242 0.5664 0.2141 2.8426 0.7893 0.6945 1.4738 1.5906 0.9292 1.1732 3.4773 1.7077 2.7661 2.2363 1.3060 1.8957 1.4524 7.7534 3.3876 1.2934 4.4717 3.4785 1.8915 0.2510 0.4724 11.0132 3.5492 1.3889 1.2505 0.4422 4.4909 0.8607 2.9061 7.2995 0.7731 19.7085 3.7250 2.4303 2.4634 19.5479 9.9776 10.5841 14.8535 10.8303 16.9927 5.3617 11.3312 4.4124 5.6667 5.8671 4.9448 2.4242 5.5421 0.7203 4.2030 1.6002 1.3300 5.0932 21.3974 25.2734 17.9542 11.6321 14.5349 1.8805 0.6992 14.2482 8.2099 1.3562 1.2012 6.0542 9.1708 6.6427 30.7691 202.7432 3.7350 24.0810 7.8691 15.5426 2.3916 34.0091 29.5733 37.3251 20.1391 11.4496 78.9993 51.8464 45.2914 1.4942 77.6434 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