Gaussian 09 GINC-KIMIK2075 CBGUSER 000238278 EM64L-G09RevD.01 11-Jan-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 212.15929999999992 0 1 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28907.inp" -scrdir="/scratch/" chk=000238278.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 000238278 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 8 5 8 4 5 6 7 18 19 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 12 33 34 13 14 15 35 16 36 17 37 17 38 39 1.4421 1.4371 1.4431 1.4307 1.5505 1.5496 1.5444 1.5452 1.1025 1.1054 1.1048 1.1021 1.5247 1.116 1.1069 1.5257 1.108 1.1093 1.5303 1.1093 1.0965 1.0954 1.0967 1.0952 1.0975 1.0964 1.5057 1.1139 1.1104 1.4044 1.4023 1.3954 1.093 1.3985 1.0873 1.3997 1.0881 1.3975 1.0882 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 6 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 9 9 22 3 3 3 10 10 24 1 1 1 2 2 11 6 6 6 27 27 28 7 7 7 30 30 31 8 8 8 12 12 33 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 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 14 14 14 15 15 15 16 16 16 17 17 17 8 8 5 6 7 6 7 7 3 18 19 18 19 19 3 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 2 11 26 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 114.304 114.1435 106.8222 110.0471 108.4487 108.6336 109.7669 112.9425 111.1249 108.6147 101.9192 112.437 112.3334 109.8683 110.7239 101.7591 109.0445 112.6831 112.3361 109.7548 114.6207 107.4436 109.4911 109.7264 109.5851 105.5685 113.9602 109.7475 108.8114 109.2261 109.1441 105.6147 110.0225 106.7717 108.9954 107.3591 109.5866 114.0346 111.7002 111.9779 110.5979 107.867 107.0573 107.4078 112.1514 111.5558 110.9315 107.4324 107.2649 107.255 114.3846 108.1755 108.205 108.8402 110.5913 106.3132 120.0411 120.2569 119.6833 120.0822 119.2207 120.6844 119.9442 120.3095 119.7431 120.2101 119.8547 119.9352 120.3032 119.7223 119.9744 119.7751 120.0833 120.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 2 2 2 26 26 26 8 8 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 8 8 8 5 5 5 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 18 19 2 11 26 3 20 21 1 11 26 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 56.3632 -67.8233 176.2246 -56.2248 -172.4238 63.9599 -57.8343 -177.8283 66.2534 56.9984 172.8279 -62.828 -52.7043 69.2854 -166.1632 65.0482 -172.9621 -48.4107 -170.954 -48.9643 75.5871 53.2629 166.4851 -68.92 -65.4143 47.8079 172.4028 170.6471 -76.1307 48.4642 64.2343 -57.9861 -172.1687 -179.1406 58.639 -55.5435 -57.1155 -179.336 66.4815 177.3661 54.5191 -60.5944 61.0023 -61.8447 -176.9581 -60.3839 176.7691 61.6557 -58.7196 62.391 -177.8517 62.2529 -176.6365 -56.8792 177.7337 -61.1557 58.6016 -64.0606 56.5099 176.019 59.0706 179.6411 -60.8498 174.0833 -65.3462 54.1629 68.5185 -52.9479 -167.7314 -49.4429 -170.9093 74.3072 -171.0422 67.4914 -47.2921 -61.4726 120.1048 59.6276 -118.795 176.0661 -2.3565 -178.1137 3.178 0.318 -178.3903 178.0393 -2.6044 -0.3889 178.9673 0.069 -179.8747 178.7582 -1.1855 0.0738 179.9273 -179.2861 0.5673 -0.3849 179.8297 179.5588 -0.2267 0.3134 -179.9012 -179.5397 0.2457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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= 10731 NPrTT= 53724 LenC2= 9975 LenP2D= 32678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.41D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00166 0.00273 0.00348 0.00381 0.00424 0.00685 0.01160 0.01552 0.02022 0.02085 0.02091 0.02107 0.02111 0.02119 0.02141 0.02185 0.02231 0.03328 0.03372 0.03727 0.04067 0.04212 0.04594 0.04741 0.04747 0.05109 0.05370 0.05411 0.05520 0.05528 0.05579 0.05605 0.05654 0.05815 0.06599 0.07674 0.08853 0.08860 0.09183 0.09641 0.10204 0.11589 0.11665 0.12090 0.12524 0.12616 0.13017 0.13074 0.15591 0.15763 0.15896 0.15967 0.15986 0.15994 0.16001 0.16002 0.16004 0.16014 0.16025 0.16047 0.16099 0.20046 0.20820 0.21940 0.22008 0.22257 0.22570 0.23540 0.24137 0.26450 0.26892 0.27271 0.28046 0.28607 0.29826 0.30119 0.30885 0.32093 0.32308 0.32562 0.32576 0.32730 0.32821 0.32987 0.33029 0.33182 0.33260 0.33404 0.33505 0.34044 0.34070 0.34084 0.34204 0.34237 0.34332 0.34672 0.35030 0.35071 0.35101 0.35224 0.35738 0.37101 0.37527 0.39429 0.41679 0.41763 0.45347 0.45778 0.45904 0.47187 RFO step: Lambda=-1.43080801D-08. 1 2 0.00097715 0.00000046 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78926 2.76379 2.79287 2.75715 2.93844 2.93987 2.94484 2.94372 2.10757 2.08203 2.08230 2.10752 2.91746 2.08885 2.09478 2.92069 2.09895 2.09508 2.89960 2.11716 2.08880 2.09021 2.08866 2.08876 2.08727 2.08884 2.87669 2.08911 2.08814 2.68070 2.67864 2.67006 2.07040 2.67094 2.07171 2.67329 2.07167 2.67226 2.07150 2.07145 1.92462 1.93541 1.84635 1.93837 1.87855 1.90420 1.91378 1.97790 1.95294 1.90535 1.83817 1.91264 1.95512 1.89742 1.94830 1.82672 1.90776 1.95476 1.91833 1.90551 2.02080 1.88110 1.88993 1.90807 1.90358 1.85312 2.01933 1.89478 1.89589 1.89951 1.89974 1.84699 1.95322 1.89771 1.88237 1.89834 1.88981 1.94300 1.95191 1.96042 1.91988 1.88517 1.86698 1.87546 1.95479 1.94816 1.92531 1.88149 1.87369 1.87699 1.99683 1.86135 1.86662 1.92999 1.92617 1.87765 2.10787 2.10501 2.07030 2.10716 2.08001 2.09591 2.10904 2.08163 2.09244 2.09792 2.09125 2.09401 2.09635 2.09206 2.09478 2.08559 2.09879 2.09880 1.02746 -1.09276 -3.12743 -1.02841 -3.12574 1.04839 -1.01549 -3.13348 1.11051 1.02641 3.12337 -1.04599 -0.97715 1.13887 -3.03688 1.08669 -3.08048 -0.97304 -3.02210 -0.90608 1.20135 0.96598 3.00792 -1.15390 -1.12049 0.92144 3.04281 2.98708 -1.25417 0.86719 1.11545 -1.02677 -3.02449 -3.13922 1.00175 -0.99597 -1.00166 3.13931 1.14159 -3.12831 1.01420 -0.98645 1.15432 -0.98636 -2.98701 -0.97792 -3.11860 1.16394 -1.08003 1.04306 3.13117 1.04788 -3.11221 -1.02410 3.06712 -1.09297 0.99515 -1.04628 1.06534 -3.13215 1.09189 -3.07968 -0.99398 3.09709 -1.07448 1.01122 1.09754 -1.04205 -3.04708 -1.03347 3.11013 1.10509 -3.11434 1.02926 -0.97577 -1.45498 1.68665 0.64689 -2.49467 2.72234 -0.41922 -3.13940 0.01765 0.00216 -3.12398 3.13988 -0.01481 -0.00168 3.12682 0.00026 3.14078 3.12625 -0.01641 -0.00122 3.14135 -3.12963 0.01294 -0.00317 3.13744 3.13949 -0.00308 0.00365 -3.13696 -3.13893 0.00365 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00039 0.00039 0.00039 -0.00035 -0.00039 -0.00037 -0.00037 -0.00042 -0.00040 -0.00029 -0.00034 -0.00032 -0.00094 -0.00087 -0.00083 -0.00076 -0.00091 -0.00083 0.00010 0.00015 0.00002 0.00008 -0.00011 -0.00013 -0.00004 -0.00006 0.00012 -0.00002 0.00006 -0.00008 -0.00008 0.00002 -0.00006 0.00004 -0.00024 -0.00011 -0.00010 0.00002 0.00022 0.00009 0.00012 -0.00001 0.00008 0.00000 0.00009 0.00015 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00002 0.00006 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00005 0.00003 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00005 -0.00003 -0.00003 0.00004 -0.00004 0.00007 -0.00003 0.00000 -0.00005 0.00010 0.00002 -0.00006 -0.00006 0.00005 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00011 0.00011 -0.00009 -0.00005 -0.00005 -0.00004 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00006 -0.00007 -0.00004 -0.00017 -0.00012 -0.00012 -0.00010 0.00011 0.00016 0.00015 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00006 0.00002 0.00000 0.00005 0.00010 0.00007 0.00010 0.00003 0.00000 0.00003 0.00007 0.00004 0.00008 0.00033 0.00028 0.00030 0.00036 0.00031 0.00033 0.00032 0.00027 0.00029 0.00061 0.00052 0.00052 0.00064 0.00055 0.00055 0.00066 0.00056 0.00057 0.00087 0.00087 0.00086 0.00091 0.00091 0.00090 0.00086 0.00086 0.00085 0.00054 0.00052 0.00053 0.00062 0.00060 0.00061 0.00064 0.00062 0.00062 -0.00063 -0.00072 -0.00068 -0.00060 -0.00069 -0.00065 -0.00052 -0.00061 -0.00057 -0.00089 -0.00081 -0.00071 -0.00063 -0.00082 -0.00074 0.00008 0.00014 0.00000 0.00006 -0.00009 -0.00011 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00007 -0.00004 0.00003 -0.00002 0.00006 -0.00011 -0.00002 -0.00004 0.00005 0.00010 0.00002 0.00003 -0.00006 2.78934 2.76379 2.79296 2.75730 2.93843 2.93988 2.94481 2.94374 2.10756 2.08204 2.08229 2.10750 2.91747 2.08884 2.09479 2.92070 2.09895 2.09507 2.89952 2.11713 2.08880 2.09020 2.08865 2.08874 2.08728 2.08883 2.87672 2.08912 2.08815 2.68067 2.67866 2.67006 2.07040 2.67094 2.07170 2.67329 2.07167 2.67227 2.07150 2.07144 1.92461 1.93532 1.84633 1.93842 1.87855 1.90422 1.91376 1.97787 1.95294 1.90532 1.83812 1.91267 1.95517 1.89741 1.94828 1.82669 1.90774 1.95478 1.91836 1.90551 2.02082 1.88110 1.88995 1.90809 1.90353 1.85309 2.01930 1.89481 1.89585 1.89957 1.89971 1.84698 1.95317 1.89780 1.88239 1.89828 1.88975 1.94305 1.95195 1.96038 1.91989 1.88517 1.86696 1.87547 1.95480 1.94814 1.92532 1.88148 1.87369 1.87700 1.99694 1.86146 1.86653 1.92993 1.92612 1.87760 2.10794 2.10494 2.07031 2.10716 2.08001 2.09591 2.10903 2.08163 2.09246 2.09793 2.09124 2.09401 2.09635 2.09205 2.09478 2.08558 2.09879 2.09882 1.02750 -1.09275 -3.12737 -1.02849 -3.12578 1.04822 -1.01561 -3.13360 1.11041 1.02652 3.12354 -1.04584 -0.97717 1.13883 -3.03687 1.08672 -3.08046 -0.97298 -3.02208 -0.90608 1.20140 0.96608 3.00798 -1.15380 -1.12046 0.92144 3.04284 2.98715 -1.25413 0.86727 1.11578 -1.02649 -3.02419 -3.13886 1.00205 -0.99564 -1.00134 3.13958 1.14188 -3.12770 1.01471 -0.98593 1.15496 -0.98581 -2.98646 -0.97726 -3.11803 1.16450 -1.07916 1.04393 3.13203 1.04879 -3.11130 -1.02319 3.06798 -1.09211 0.99599 -1.04574 1.06585 -3.13162 1.09251 -3.07908 -0.99337 3.09773 -1.07387 1.01184 1.09690 -1.04277 -3.04776 -1.03408 3.10943 1.10444 -3.11486 1.02865 -0.97634 -1.45587 1.68584 0.64618 -2.49529 2.72151 -0.41996 -3.13931 0.01779 0.00216 -3.12392 3.13979 -0.01492 -0.00169 3.12678 0.00031 3.14076 3.12625 -0.01648 -0.00126 3.14138 -3.12965 0.01300 -0.00328 3.13742 3.13946 -0.00303 0.00375 -3.13695 -3.13890 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.004675 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.467960e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 8 5 8 4 5 6 7 18 19 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 12 33 34 13 14 15 35 16 36 17 37 17 38 39 1.476 1.4625 1.4779 1.459 1.555 1.5557 1.5583 1.5577 1.1153 1.1018 1.1019 1.1153 1.5439 1.1054 1.1085 1.5456 1.1107 1.1087 1.5344 1.1204 1.1053 1.1061 1.1053 1.1053 1.1045 1.1054 1.5223 1.1055 1.105 1.4186 1.4175 1.4129 1.0956 1.4134 1.0963 1.4146 1.0963 1.4141 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 5 5 6 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 9 9 22 3 3 3 10 10 24 1 1 1 2 2 11 6 6 6 27 27 28 7 7 7 30 30 31 8 8 8 12 12 33 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 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 14 14 14 15 15 15 16 16 16 17 17 17 8 8 5 6 7 6 7 7 3 18 19 18 19 19 3 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 2 11 26 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 110.2724 110.8909 105.788 111.0603 107.6331 109.1025 109.6515 113.3254 111.8955 109.1685 105.3195 109.5859 112.0201 108.7141 111.6291 104.6634 109.3063 111.9995 109.9122 109.1777 115.7831 107.7788 108.2847 109.3245 109.067 106.176 115.6991 108.5627 108.6262 108.8338 108.8471 105.8244 111.911 108.7306 107.852 108.7666 108.2781 111.3259 111.8359 112.3235 110.001 108.0123 106.97 107.4562 112.0012 111.6211 110.312 107.8016 107.3544 107.5435 114.4097 106.6477 106.9493 110.5801 110.3614 107.5811 120.7722 120.6082 118.6196 120.7316 119.1758 120.0867 120.8388 119.2687 119.8883 120.2021 119.8198 119.978 120.1122 119.8659 120.0218 119.4953 120.2521 120.2526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 2 2 2 26 26 26 8 8 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 8 8 8 5 5 5 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 18 19 2 11 26 3 20 21 1 11 26 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 58.8692 -62.6105 -179.1887 -58.9237 -179.0918 60.0684 -58.1833 -179.5352 63.6275 58.8091 178.9561 -59.931 -55.9865 65.2524 -174.0006 62.2629 -176.4982 -55.7512 -173.1534 -51.9146 68.8324 55.3468 172.3409 -66.1136 -64.1993 52.7948 174.3403 171.147 -71.8589 49.6866 63.9104 -58.8298 -173.2905 -179.864 57.3958 -57.065 -57.3907 179.8692 65.4084 -179.2389 58.1093 -56.5197 66.1375 -56.5143 -171.1432 -56.0307 -178.6825 66.6886 -61.8813 59.7629 179.4031 60.0393 -178.3165 -58.6763 175.7332 -62.6226 57.0176 -59.9473 61.0392 -179.4589 62.5608 -176.4526 -56.9507 177.4502 -61.5632 57.9387 62.8843 -59.7049 -174.5848 -59.2137 178.197 63.3172 -178.4385 58.9722 -55.9076 -83.364 96.638 37.064 -142.934 155.9784 -24.0196 -179.8743 1.0113 0.1237 -178.9907 179.9018 -0.8486 -0.0962 179.1533 0.0147 179.9533 179.1211 -0.9403 -0.0699 179.9863 -179.3148 0.7414 -0.1817 179.762 179.8797 -0.1766 0.2089 -179.7348 -179.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349536 0.000000 2.468948 2.463007 0.000000 1.442123 2.814809 1.550549 0.000000 2.817050 1.443094 1.549595 2.489208 0.000000 3.004376 2.973423 1.544394 2.535961 2.513110 0.000000 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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 1.13230 0.85940 0.93934 0.89833 1.05202 1.24292 1.15312 0.25825 0.37898 0.32944 1.13232 0.85938 0.94130 0.90100 1.04793 1.26212 1.13417 0.25098 0.39472 0.30348 1.17433 0.81400 0.72694 0.46812 0.87126 0.86506 0.85357 -0.02974 -0.06361 -0.08395 1.17439 0.81401 0.74206 0.63978 0.72683 0.93553 0.93573 0.08448 0.21079 0.16793 1.17439 0.81402 0.74295 0.64573 0.72600 0.93303 0.93985 0.08331 0.20000 0.17935 1.17425 0.81416 0.71841 0.65864 0.92702 0.85506 0.89052 0.20129 0.06049 0.11743 1.17427 0.81420 0.71959 0.65782 0.86519 0.91181 0.89097 0.10228 0.19046 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0.26104 0.51697 0.25392 0.51473 0.25390 0.51432 0.26402 0.50505 0.27169 0.51051 0.27816 0.51276 0.19849 0.52119 0.24354 0.52082 0.25349 0.52062 0.25491 0.52082 0.25155 2.5959 0.4890 -0.0523 2.6420 -98.8425 -96.9187 -104.2653 2.0383 -3.0593 1.1863 1.1664 3.0901 -4.2565 2.0383 -3.0593 1.1863 -20.0937 17.7202 -4.0266 -25.2792 0.2852 15.8985 -18.2470 -0.6323 -3.2299 -1.9596 -4246.5920 -1186.9030 -698.6508 82.0728 24.6716 66.1175 -25.2926 97.8270 -19.6647 -859.4518 -782.8471 -329.9283 -14.5002 37.0360 9.9979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420811 0.000000 2.511630 2.509877 0.000000 1.476013 2.856027 1.554957 0.000000 2.866547 1.477924 1.555714 2.480825 0.000000 3.039869 3.018159 1.558342 2.566678 2.536819 0.000000 3.841763 3.861312 1.557747 2.512360 2.544955 2.603335 0.000000 1.462535 1.459021 2.912766 2.411129 2.418851 3.594430 4.271120 0.000000 3.778738 4.452038 2.627705 3.168664 3.960153 1.543853 3.152598 4.736671 0.000000 5.125917 4.568496 2.627436 3.943026 3.162920 3.139146 1.545563 5.350205 3.705906 0.000000 2.436112 2.433842 4.311675 3.759870 3.765283 4.649890 5.753256 1.534400 5.714685 6.771752 0.000000 3.003867 2.966774 4.690195 4.356261 4.333096 4.508167 6.239095 2.569492 5.446154 7.116852 1.522280 0.000000 3.168627 3.945686 5.041755 4.514961 5.104987 4.625361 6.561792 3.369142 5.176316 7.531897 2.557213 1.418567 0.000000 4.143870 3.315872 5.295589 5.329246 4.699638 4.924003 6.823698 3.481130 5.992234 7.439908 2.554196 1.417475 2.438825 0.000000 4.372171 4.944257 5.899278 5.576206 6.045020 5.139064 7.395399 4.636524 5.499022 8.210307 3.858234 2.461141 1.412932 2.819717 0.000000 5.125165 4.457498 6.118344 6.255454 5.706584 5.410108 7.629366 4.719452 6.274558 8.125912 3.857306 2.461906 2.821680 1.413400 2.443514 0.000000 5.224869 5.163541 6.394339 6.367844 6.314497 5.514370 7.896891 5.198894 6.048618 8.494237 4.371764 2.849487 2.451245 2.450071 1.414646 1.414101 0.000000 2.122143 3.258900 2.196457 1.115280 2.749644 3.530367 2.673373 2.679517 4.157519 4.156441 4.087688 4.993770 5.290700 5.994779 6.468776 7.057802 7.269891 0.000000 2.061988 3.847518 2.217304 1.101765 3.470460 2.806626 2.846977 3.331237 2.824277 4.290655 4.497352 4.907740 4.751812 5.957654 5.690556 6.732438 6.620947 1.801730 0.000000 3.846511 2.054980 2.217826 3.468779 1.101904 2.745101 2.911090 3.329543 4.221555 2.958808 4.488444 4.848049 5.683353 4.911297 6.452232 5.782704 6.501930 3.795236 4.363254 0.000000 3.285913 2.125542 2.201330 2.762400 1.115251 3.510205 2.703689 2.700661 4.807066 3.395376 4.105326 4.983237 5.826596 5.433823 6.896947 6.568292 7.228844 2.560409 3.801347 1.807032 0.000000 2.655182 2.607434 2.168459 2.767257 2.717607 1.105372 3.532533 3.106287 2.175953 4.146220 3.867749 3.497545 3.600342 3.890608 4.080048 4.339128 4.430617 3.798794 3.092052 2.992319 3.766244 0.000000 3.994297 3.346170 2.177419 3.510409 2.723935 1.108510 2.875066 4.270284 2.174948 2.830290 5.288345 5.075311 5.341506 5.206859 5.718798 5.593085 5.842773 4.350875 3.845498 2.468278 3.724990 1.770130 0.000000 4.049191 4.063172 2.182169 2.707708 2.734925 3.544240 1.110716 4.316331 4.171825 2.175047 5.849540 6.583938 7.015755 7.237767 7.995104 8.191233 8.541988 2.390893 3.178945 3.239296 2.422087 4.337748 3.854137 0.000000 4.110808 4.662447 2.181496 2.694472 3.495917 2.890816 1.108670 4.858132 2.863628 2.173705 6.294320 6.703467 6.805414 7.405784 7.581603 8.125966 8.211860 2.923484 2.576449 3.930456 3.694621 3.864051 3.330949 1.770432 0.000000 2.097339 2.099824 3.272314 2.636509 2.651369 4.315753 4.341863 1.120354 5.436373 5.481777 2.204525 3.537345 4.355550 4.422356 5.681291 5.733495 6.269896 2.412303 3.614149 3.630135 2.444710 4.035198 4.961521 4.096567 4.969804 0.000000 3.391226 4.664248 2.931951 2.888861 4.338916 2.207879 3.549591 4.601750 1.105346 4.439746 5.500096 5.280606 4.809685 6.051298 5.211723 6.377673 5.999431 3.881078 2.237780 4.832788 5.088087 2.541222 3.108602 4.411509 3.088783 5.274927 0.000000 4.517435 5.119025 2.923875 3.592432 4.336554 2.214536 2.859558 5.458061 1.106092 3.212670 6.587837 6.455134 6.243948 6.995356 6.604001 7.319834 7.139841 4.401716 3.180602 4.524028 5.044214 3.113916 2.563094 3.901077 2.338167 6.008697 1.789231 0.000000 4.525167 5.044427 3.566627 4.153982 4.721343 2.184579 4.154140 5.420912 1.105269 4.464055 6.202701 5.668631 5.277769 6.050851 5.310112 6.080429 5.727230 5.192005 3.816895 4.826386 5.670261 2.504758 2.491659 5.209761 3.902457 6.242331 1.776674 1.782841 0.000000 5.333983 4.271418 2.919549 4.324527 2.871447 3.504049 2.211443 5.253531 4.410247 1.105322 6.625330 7.019419 7.627517 7.190355 8.330504 7.931503 8.476671 4.464617 4.896982 2.383794 3.020487 4.347637 3.014464 2.556677 3.109943 5.337386 5.181879 4.104986 5.096240 0.000000 5.382546 4.856719 2.921560 4.314412 3.615143 2.843870 2.206086 5.714153 3.193186 1.104538 7.029302 7.140019 7.439219 7.371208 7.939197 7.875372 8.151776 4.769250 4.522148 3.278447 4.121995 3.880187 2.317099 3.107329 2.543325 6.040289 4.105285 2.650072 3.743504 1.785563 0.000000 6.002750 5.579831 3.569280 4.702486 4.133839 4.151835 2.190134 6.277573 4.485573 1.105365 7.743982 8.163739 8.551614 8.528666 9.250081 9.228868 9.575428 4.753811 4.939026 3.963579 4.167588 5.194449 3.877018 2.495056 2.500609 6.289971 5.154666 3.783990 5.246174 1.781134 1.782659 0.000000 2.635547 3.367481 4.894639 4.010016 4.543886 5.325390 6.261369 2.132713 6.206951 7.435438 1.105509 2.173159 2.737794 3.391923 4.115655 4.578791 4.871741 4.209302 4.600281 5.389340 4.748021 4.588773 6.094673 6.269742 6.679689 2.484459 5.806360 7.065514 6.741329 7.383972 7.740894 8.348419 0.000000 3.370723 2.669114 4.914916 4.538979 4.040392 5.350107 6.286420 2.136343 6.562569 7.182736 1.104993 2.169999 3.434471 2.676128 4.607010 4.073185 4.866229 4.715336 5.395313 4.630197 4.234688 4.606773 5.835592 6.283507 6.959247 2.468875 6.456187 7.393723 7.047853 6.873733 7.507193 8.146519 1.783573 0.000000 2.821915 4.255354 4.990087 4.157580 5.263082 4.741395 6.424719 3.368677 5.102823 7.561969 2.754079 2.174396 1.095608 3.430599 2.179176 3.917202 3.443915 4.867999 4.233141 6.000383 5.877318 3.855189 5.620309 6.810784 6.538376 4.220117 4.524404 6.116776 5.333102 7.772721 7.537033 8.514094 2.563128 3.772024 0.000000 4.545809 3.162909 5.440828 5.618552 4.546449 5.252019 6.896074 3.568497 6.501744 7.401840 2.751452 2.174998 3.432076 1.096303 3.915963 2.178039 3.442293 6.152932 6.396051 4.636915 5.169044 4.330612 5.394342 7.215339 7.613498 4.344831 6.668886 7.425685 6.636448 6.996513 7.420693 8.476551 3.702423 2.450048 4.335269 0.000000 4.911462 5.825847 6.456218 6.031930 6.813264 5.614309 7.880119 5.422053 5.683534 8.737808 4.732867 3.451011 2.176864 3.915987 1.096282 3.438431 2.180110 6.955122 5.950884 7.259903 7.670045 4.637788 6.257490 8.522926 7.921141 6.439416 5.267390 6.767914 5.404054 8.974089 8.406814 9.736279 4.827590 5.563895 2.507374 5.012228 0.000000 6.069279 5.078382 6.808428 7.118289 6.271642 6.049665 8.266528 5.547064 6.966931 8.595431 4.730857 3.451507 3.917859 2.177708 3.438730 1.096193 2.180017 7.907876 7.643837 6.174276 7.137429 5.038134 6.051240 8.847119 8.828449 6.520356 7.195594 7.970327 6.693818 8.305170 8.298522 9.699508 5.519316 4.765176 5.013368 2.505602 4.347059 0.000000 6.218413 6.154305 7.246472 7.293632 7.234750 6.216624 8.703048 6.262722 6.603992 9.208701 5.467920 3.945646 3.445323 3.444551 2.182953 2.182468 1.096164 8.242435 7.468986 7.338522 8.195013 5.179510 6.459506 9.419365 8.969884 7.345460 6.593182 7.676505 6.117337 9.214962 8.762526 10.281307 5.947015 5.941427 4.350659 4.349061 2.514680 2.514825 0.000000 0.8248675 0.2756454 0.2541329 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= 213 213 213 213 213 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 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= 10731 NPrTT= 53724 LenC2= 9898 LenP2D= 32242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.11D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.889822936224 -733.996643474178 -0.106820537954 -734.226447303939 -0.229803829760 -734.229661289831 -0.003213985892 -734.234710828489 -0.005049538658 -734.235022952773 -0.000312124284 -734.235049528884 -0.000026576111 -734.235054274626 -0.000004745742 -734.235018426443 0.000035848183 -734.235019331391 -0.000000904948 -734.235019201901 0.000000129491 -734.235019407278 -0.000000205378 -734.235019410680 -0.000000003401 -734.235019411220 -0.000000000541 -734.235019411245 -0.000000000025 -734.235019411286 -0.000000000041 -734.235019411 16 7.311644416946e+02 -4.290473574706e+03 1.534851831279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02128664e+00 1.92398609e-01 -2.05688854e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015644574 0.001241863 -0.017038116 -0.017422685 0.002521360 0.015898918 0.007485448 0.004512738 -0.000370415 0.001469855 -0.006910113 -0.003222022 0.001665780 -0.006058150 0.004753206 -0.012298914 0.001934969 0.004299383 0.000969895 0.000589955 -0.006805078 -0.006554087 -0.002909689 -0.000827735 -0.001029380 -0.003979873 -0.001203370 0.003754417 -0.003878052 0.002886952 -0.003088480 0.018611138 -0.002955248 0.004632087 0.008565980 -0.000181493 0.004259335 -0.001518008 -0.008676259 -0.000300387 0.001985828 0.001547504 0.000257642 -0.007752723 -0.004824025 -0.006711277 -0.000637599 0.008550883 -0.004583135 -0.008489083 0.001361174 0.008095676 0.003464091 0.000754065 0.008384531 0.001757249 0.001832736 0.007062865 -0.000293364 -0.002111626 0.007955225 0.004613365 -0.001030689 0.006527118 -0.002302054 0.000635119 0.000554626 0.000140056 0.000659568 -0.000480585 0.001726950 0.000016928 0.000047471 0.000860766 0.000254486 0.001292505 0.006488458 -0.000529616 -0.001185693 0.000771852 -0.005391625 0.006288031 -0.002488681 -0.000540909 -0.002968505 -0.004613061 0.000516630 -0.000897801 0.003663722 0.005170116 -0.001442283 -0.004403937 0.000620343 0.005809519 -0.000515819 -0.000436131 0.004889362 0.000376695 0.003040893 0.001351759 -0.002903001 -0.001161862 -0.001578328 0.000863059 -0.000582522 -0.000021476 0.005378432 0.003099394 0.000411148 -0.004437176 -0.003568540 -0.003569122 -0.000683226 0.004344365 -0.003387581 -0.005294916 0.001214617 0.018611138 0.005290681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.245966505276 -734.245994533472 -0.000028028195 -734.245994473047 0.000000060425 -734.245994644087 -0.000000171040 -734.245994657693 -0.000000013606 -734.245994659055 -0.000000001361 -734.245994659062 -0.000000000008 -734.245994659077 -0.000000000015 -734.245994659 8 7.304029458966e+02 -4.237336120393e+03 1.508789583202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764220 -18.763840 -9.992741 -9.941516 -9.941461 -9.913332 -9.902882 -9.900376 -9.898800 -9.893622 -9.893273 -9.893042 -9.890508 -9.889273 -9.888198 -9.881859 -9.877539 -0.968810 -0.904938 -0.766086 -0.754045 -0.704886 -0.672347 -0.661005 -0.659506 -0.631449 -0.613262 -0.576048 -0.556929 -0.539700 -0.531561 -0.509883 -0.479437 -0.448519 -0.446860 -0.436315 -0.428729 -0.412800 -0.400429 -0.395800 -0.389237 -0.383372 -0.360325 -0.359304 -0.355939 -0.350727 -0.344290 -0.343276 -0.334850 -0.329065 -0.322301 -0.305792 -0.303890 -0.299810 -0.293437 -0.285034 -0.283074 -0.272391 -0.264096 -0.261536 -0.216301 -0.211559 -0.207033 -0.204846 -0.024688 -0.023208 0.053428 0.055970 0.078790 0.093922 0.095495 0.102092 0.104036 0.111800 0.118987 0.125102 0.133191 0.137622 0.140286 0.141483 0.145268 0.148388 0.151708 0.158906 0.162266 0.163125 0.164588 0.170322 0.170760 0.177500 0.178101 0.190276 0.191868 0.193913 0.198797 0.206480 0.217382 0.219185 0.231892 0.235126 0.240997 0.248897 0.254148 0.266441 0.275089 0.280284 0.289457 0.300256 0.303418 0.314323 0.315356 0.324895 0.340984 0.343625 0.355077 0.355805 0.359051 0.366235 0.368998 0.371580 0.379071 0.383599 0.387716 0.398066 0.402472 0.410952 0.414284 0.417133 0.423711 0.436668 0.449305 0.461144 0.462412 0.470063 0.478090 0.497224 0.507137 0.524683 0.534438 0.538438 0.554143 0.563642 0.578076 0.593215 0.602723 0.615879 0.629594 0.648985 0.667590 0.680100 0.695199 0.740060 0.756240 0.816535 0.843524 0.873298 0.893155 0.911110 0.919890 0.930752 0.934631 0.949074 0.954107 0.968198 0.985203 0.992366 1.002775 1.011924 1.023817 1.044346 1.053100 1.055137 1.067902 1.089503 1.106698 1.119972 1.137674 1.142301 1.151828 1.156651 1.169384 1.179264 1.188983 1.205603 1.221847 1.235032 1.243458 1.276777 1.304134 1.348949 1.356323 1.391862 1.405148 1.477139 1.508843 1.765263 1.829145 22.332961 22.452512 22.502480 22.561514 22.568578 22.583233 22.605547 22.619621 22.648233 22.661838 22.681621 22.688045 22.690573 22.693540 22.791964 41.545186 41.571918 29.116862 29.116827 15.961018 15.957568 15.957719 15.959055 15.955905 15.958008 15.955076 15.956165 15.955889 15.956303 15.954982 15.954881 15.957391 15.957649 15.957373 2.312951 2.689945 1.460817 1.415230 1.511211 1.395877 1.521880 1.602590 1.597368 1.600214 1.571331 1.305233 1.555548 1.436603 1.481550 1.286881 1.450142 1.194793 1.171486 1.105102 1.037671 1.168367 1.287816 1.286216 1.212503 1.301522 1.225791 1.031358 1.323887 1.357573 1.225992 1.385558 1.331940 1.154806 1.108571 1.296213 1.301238 1.374066 1.337337 1.348907 1.325250 1.934679 1.774008 1.982067 1.238068 2.237505 1.357144 1.416925 1.384851 1.780284 1.713098 1.266460 1.327331 1.241540 1.358851 1.425372 1.219356 1.390269 1.386363 1.289240 1.201966 1.118410 1.315292 1.229412 1.181217 1.303141 1.015913 1.336705 1.333407 1.507155 1.184612 1.279891 1.308863 1.437409 1.495403 1.374652 1.192089 1.252022 1.526075 1.349096 1.346650 1.415345 1.066885 1.207396 1.373238 1.347303 1.488479 1.560945 1.225162 1.484869 1.286126 1.267389 1.726451 1.640035 1.709659 1.495477 1.600778 1.781805 1.984991 1.611345 2.245165 1.754454 1.766931 1.830662 1.745031 1.750136 1.922924 1.855898 2.044787 1.897627 2.399506 1.818406 1.940436 1.902988 1.867774 2.240244 1.976058 2.303722 2.000686 1.904097 1.966178 2.110115 1.939958 1.963062 1.944061 1.978730 2.024290 1.949068 2.100897 2.506719 2.903724 1.766137 1.934770 1.890613 2.372873 2.740818 2.533639 2.778004 2.940376 2.974139 2.944334 2.927847 2.974093 2.926177 2.938749 3.032342 2.926704 2.901470 2.980766 2.926102 2.956919 3.000064 2.930714 3.045987 2.679555 2.645235 2.740279 2.676444 2.687104 2.677527 2.685981 2.831697 2.615215 2.662426 2.825235 2.741185 2.794618 2.796180 2.745568 2.781641 2.969073 2.884155 2.788950 2.795167 2.840788 2.816382 2.999956 2.967565 5.229344 5.269905 57.407583 57.407771 57.409211 57.405455 57.406447 57.399934 57.404009 57.403382 57.399821 57.387140 57.384345 57.387890 57.392995 57.385091 57.382193 105.842471 105.846322 7.304029458966D+02 PT4115.200S 2018-01-11T16:41:36.000+01:00 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.244096 -0.227378 0.404016 -0.431533 -0.438629 -0.417279 -0.463038 0.043037 -0.749287 -0.736781 -0.620152 0.509500 -0.383193 -0.456848 -0.243165 -0.228775 -0.253798 0.198862 0.226761 0.237247 0.199577 0.279290 0.199982 0.202225 0.211903 0.199119 0.218195 0.220395 0.225295 0.229113 0.231367 0.221661 0.223263 0.211327 0.288747 0.235271 0.225695 0.224474 0.227630 0.00000 -9.91333 -9.90288 -9.90038 -9.89880 -9.89362 -9.89327 -9.89304 -9.89051 -9.88927 -9.88820 -9.88186 -9.87754 -0.96881 -0.90494 -0.76609 -0.75404 -0.70489 -0.67235 -0.66100 -0.65951 -0.63145 -0.61326 -0.57605 -0.55693 -0.53970 -0.53156 -0.50988 -0.47944 -0.44852 -0.44686 -0.43632 -0.42873 -0.41280 -0.40043 -0.39580 -0.38924 -0.38337 -0.36033 -0.35930 -0.35594 -0.35073 -0.34429 -0.34328 -0.33485 -0.32907 -0.32230 -0.30579 -0.30389 -0.29981 -0.29344 -0.28503 -0.28307 -0.27239 -0.26410 -0.26154 -0.21630 -0.21156 -0.20703 -0.20485 -0.02469 -0.02321 0.05343 0.05597 0.07879 0.09392 0.09549 0.10209 0.10404 0.11180 0.11899 0.12510 0.13319 0.13762 0.14029 0.14148 0.14527 0.14839 0.15171 0.15891 0.16227 0.16312 0.16459 0.17032 0.17076 0.17750 0.17810 0.19028 0.19187 0.19391 0.19880 0.20648 0.21738 0.21918 0.23189 0.23513 0.24100 0.24890 0.25415 0.26644 0.27509 0.28028 0.28946 0.30026 0.30342 0.31432 0.31536 0.32490 0.34098 0.34363 0.35508 0.35580 0.35905 0.36624 0.36900 0.37158 0.37907 0.38360 0.38772 0.39807 0.40247 0.41095 0.41428 0.41713 0.42371 0.43667 0.44931 0.46114 0.46241 0.47006 0.47809 0.49722 0.50714 0.52468 0.53444 0.53844 0.55414 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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 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 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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 1.13241 0.85931 0.94616 0.91612 1.02437 1.23014 1.15403 0.26052 0.37188 0.34431 1.13241 0.85931 0.94661 0.91624 1.02122 1.28913 1.09774 0.25452 0.42557 0.29547 1.17437 0.81402 0.72645 0.47845 0.86201 0.86112 0.85021 -0.01442 -0.04369 -0.07434 1.17443 0.81400 0.73985 0.65057 0.70749 0.93993 0.93208 0.07093 0.21034 0.17489 1.17443 0.81401 0.74106 0.65181 0.70694 0.92706 0.94371 0.07199 0.18400 0.20112 1.17428 0.81420 0.72073 0.64802 0.93016 0.84392 0.88750 0.19423 0.05183 0.12032 1.17430 0.81421 0.71956 0.66097 0.85694 0.90959 0.88784 0.09730 0.18076 0.14063 1.17460 0.81400 0.76237 0.51310 0.92928 0.84311 0.69593 0.04469 0.11618 0.04130 1.17424 0.81435 0.72220 0.70082 0.91405 0.89541 0.89639 0.22713 0.19851 0.19835 1.17424 0.81436 0.72242 0.69909 0.90878 0.91288 0.88445 0.21305 0.22382 0.17123 1.17422 0.81411 0.72140 0.72260 0.85315 0.89833 0.94518 0.08261 0.16586 0.24982 1.17441 0.81399 0.75753 0.38601 0.80149 0.85856 0.91465 0.12447 -0.09350 -0.22844 1.17440 0.81403 0.75407 0.55110 0.80659 0.87124 0.93011 0.17808 0.09726 0.20320 1.17441 0.81404 0.75418 0.54797 0.80659 0.88111 0.91911 0.18164 0.16856 0.14810 1.17442 0.81415 0.75490 0.51925 0.80496 0.87873 0.92025 0.17365 0.12572 0.06844 1.17442 0.81416 0.75510 0.51759 0.80683 0.87042 0.92653 0.18967 0.05816 0.11931 1.17442 0.81418 0.75450 0.53289 0.81239 0.88443 0.90554 0.21678 0.16569 -0.01586 0.51307 0.30360 0.51720 0.24766 0.51715 0.24773 0.51318 0.29997 0.50934 0.22915 0.51505 0.29227 0.51361 0.29050 0.51402 0.27534 0.51587 0.29541 0.51261 0.26291 0.51303 0.27339 0.51043 0.26742 0.51267 0.26574 0.51168 0.25861 0.51066 0.27088 0.50949 0.27121 0.51060 0.27260 0.51547 0.24204 0.51637 0.25169 0.51667 0.26307 0.51665 0.26324 0.51648 0.26051 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.239249 -0.238209 0.365813 -0.414504 -0.416130 -0.385197 -0.442080 0.065434 -0.741459 -0.724318 -0.627268 0.490822 -0.380095 -0.395702 -0.234469 -0.232184 -0.244971 0.183328 0.235147 0.235126 0.186852 0.261509 0.192675 0.195881 0.210637 0.188729 0.224485 0.213578 0.222150 0.221590 0.229709 0.218459 0.219294 0.216801 0.242495 0.231935 0.220261 0.220110 0.223016 0.00000 1.06436017e+00 2.21335679e-01 -3.89959057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7053 0.5626 -0.0991 2.7650 -99.1997 -97.9837 -101.9722 3.6910 -1.1495 -0.0458 0.5188 1.7348 -2.2537 3.6910 -1.1495 -0.0458 4.5369 21.6776 1.1571 -21.6199 -9.9575 5.1440 -20.7238 -1.4108 -3.1011 -0.9280 -4684.7226 -1161.5605 -717.1782 117.8787 -15.4801 47.6526 -23.4713 5.6710 -8.9962 -912.5264 -844.4601 -326.6841 -7.7125 8.7216 17.2216 0 -734.2459947 5.223E-9 9.4E-6 0.3857368,1.2898162,-1.6755531,2.7441524,-0.8545939,-0.0340508 C01 [X(C15H22O2)] 1.0643602 0.2213357 -0.0389959 @ -0.000004339 0.000005141 -0.000001937 -0.000011766 -0.000007333 0.000018839 -0.000018877 0.000001584 -0.000006548 0.000018700 -0.000001589 0.000006210 0.000027748 -0.000000884 0.000001076 0.000009724 0.000007901 -0.000007711 0.000013035 0.000004280 -0.000000474 -0.000029038 0.000021565 -0.000020873 -0.000007335 -0.000004182 -0.000001457 -0.000000267 -0.000003890 -0.000011370 0.000043938 -0.000012733 0.000020018 -0.000008425 -0.000002973 -0.000030301 -0.000009427 0.000005566 0.000006360 0.000000677 0.000013555 0.000019661 -0.000003835 0.000002687 0.000008534 0.000003521 -0.000003012 0.000005592 -0.000006280 0.000002224 0.000005856 -0.000003965 -0.000000153 -0.000003930 -0.000003975 0.000000104 -0.000003341 0.000002894 -0.000001773 -0.000004240 0.000002891 -0.000003632 -0.000000579 -0.000001641 -0.000002155 0.000004776 0.000001410 -0.000006714 0.000000597 0.000002020 -0.000005108 -0.000010092 -0.000007542 -0.000002449 -0.000003111 0.000000739 -0.000001611 0.000002276 -0.000001540 -0.000001773 -0.000006130 -0.000003486 -0.000003003 -0.000003491 -0.000004928 -0.000000537 -0.000006005 0.000001226 -0.000009231 -0.000004871 0.000000667 -0.000009150 -0.000006905 0.000000138 -0.000002129 -0.000004945 -0.000011048 0.000006026 0.000002042 0.000002741 0.000001881 0.000007003 0.000002828 0.000004740 0.000009023 0.000006629 -0.000001473 0.000004999 -0.000004044 0.000004190 0.000004038 0.000002301 0.000002675 0.000007168 -0.000002069 0.000003366 0.000004243 212.15929999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000238278 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29698.inp" -scrdir="/scratch/" chk=000238278-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 000238278 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000044 0.101879 0.027764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.161953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.8976058497 214 496 214 64 64 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 0 212.15929999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420811 0.000000 2.511630 2.509877 0.000000 1.476013 2.856028 1.554957 0.000000 2.866547 1.477924 1.555715 2.480825 0.000000 3.039870 3.018159 1.558341 2.566678 2.536818 0.000000 3.841763 3.861312 1.557747 2.512361 2.544955 2.603335 0.000000 1.462535 1.459021 2.912766 2.411129 2.418852 3.594430 4.271120 0.000000 3.778738 4.452039 2.627706 3.168665 3.960154 1.543853 3.152599 4.736671 0.000000 5.125917 4.568496 2.627436 3.943026 3.162920 3.139145 1.545563 5.350205 3.705906 0.000000 2.436112 2.433841 4.311674 3.759869 3.765282 4.649889 5.753255 1.534400 5.714684 6.771751 0.000000 3.003867 2.966774 4.690196 4.356261 4.333096 4.508167 6.239095 2.569492 5.446154 7.116851 1.522280 0.000000 3.168627 3.945685 5.041755 4.514960 5.104986 4.625361 6.561791 3.369142 5.176316 7.531896 2.557213 1.418567 0.000000 4.143869 3.315871 5.295588 5.329245 4.699637 4.924002 6.823697 3.481129 5.992233 7.439907 2.554196 1.417475 2.438825 0.000000 4.372171 4.944257 5.899279 5.576206 6.045020 5.139064 7.395400 4.636524 5.499022 8.210307 3.858234 2.461141 1.412933 2.819716 0.000000 5.125166 4.457498 6.118344 6.255454 5.706584 5.410109 7.629367 4.719453 6.274558 8.125912 3.857306 2.461906 2.821681 1.413400 2.443513 0.000000 5.224869 5.163541 6.394339 6.367844 6.314497 5.514371 7.896891 5.198894 6.048617 8.494237 4.371764 2.849487 2.451246 2.450070 1.414646 1.414101 0.000000 2.122143 3.258901 2.196457 1.115280 2.749644 3.530367 2.673373 2.679517 4.157520 4.156440 4.087687 4.993770 5.290699 5.994779 6.468777 7.057803 7.269892 0.000000 2.061988 3.847517 2.217304 1.101765 3.470460 2.806626 2.846977 3.331236 2.824277 4.290654 4.497351 4.907739 4.751811 5.957652 5.690556 6.732438 6.620947 1.801731 0.000000 3.846511 2.054981 2.217826 3.468779 1.101904 2.745101 2.911090 3.329544 4.221555 2.958808 4.488443 4.848049 5.683352 4.911296 6.452232 5.782704 6.501929 3.795236 4.363254 0.000000 3.285913 2.125543 2.201330 2.762401 1.115251 3.510204 2.703689 2.700661 4.807067 3.395376 4.105325 4.983237 5.826596 5.433823 6.896948 6.568292 7.228844 2.560409 3.801348 1.807032 0.000000 2.655183 2.607434 2.168459 2.767257 2.717607 1.105372 3.532532 3.106288 2.175952 4.146220 3.867748 3.497545 3.600342 3.890608 4.080049 4.339129 4.430618 3.798794 3.092051 2.992319 3.766244 0.000000 3.994297 3.346170 2.177419 3.510409 2.723935 1.108510 2.875066 4.270284 2.174947 2.830290 5.288345 5.075311 5.341506 5.206859 5.718798 5.593085 5.842773 4.350874 3.845497 2.468278 3.724990 1.770130 0.000000 4.049191 4.063172 2.182169 2.707709 2.734926 3.544241 1.110716 4.316331 4.171826 2.175047 5.849540 6.583938 7.015755 7.237767 7.995104 8.191234 8.541989 2.390892 3.178945 3.239297 2.422088 4.337748 3.854138 0.000000 4.110808 4.662447 2.181496 2.694472 3.495917 2.890816 1.108670 4.858133 2.863629 2.173705 6.294319 6.703467 6.805414 7.405783 7.581604 8.125966 8.211860 2.923484 2.576450 3.930456 3.694622 3.864050 3.330949 1.770432 0.000000 2.097338 2.099824 3.272314 2.636508 2.651369 4.315752 4.341862 1.120353 5.436373 5.481777 2.204525 3.537344 4.355549 4.422356 5.681290 5.733496 6.269895 2.412303 3.614149 3.630135 2.444710 4.035197 4.961521 4.096567 4.969804 0.000000 3.391227 4.664248 2.931951 2.888861 4.338916 2.207879 3.549591 4.601750 1.105346 4.439745 5.500096 5.280606 4.809685 6.051298 5.211724 6.377674 5.999431 3.881078 2.237779 4.832787 5.088088 2.541222 3.108601 4.411509 3.088783 5.274926 0.000000 4.517436 5.119025 2.923875 3.592432 4.336554 2.214536 2.859558 5.458062 1.106092 3.212669 6.587837 6.455134 6.243948 6.995355 6.604002 7.319834 7.139842 4.401716 3.180602 4.524028 5.044214 3.113916 2.563094 3.901077 2.338167 6.008696 1.789231 0.000000 4.525168 5.044428 3.566627 4.153982 4.721343 2.184579 4.154140 5.420913 1.105269 4.464055 6.202700 5.668631 5.277769 6.050850 5.310113 6.080430 5.727231 5.192005 3.816894 4.826386 5.670262 2.504759 2.491659 5.209761 3.902457 6.242331 1.776674 1.782841 0.000000 5.333983 4.271418 2.919549 4.324527 2.871446 3.504048 2.211443 5.253531 4.410247 1.105322 6.625329 7.019418 7.627517 7.190354 8.330504 7.931504 8.476671 4.464616 4.896981 2.383794 3.020486 4.347636 3.014464 2.556678 3.109942 5.337385 5.181879 4.104986 5.096240 0.000000 5.382547 4.856720 2.921561 4.314413 3.615144 2.843870 2.206086 5.714154 3.193187 1.104537 7.029302 7.140019 7.439220 7.371208 7.939198 7.875373 8.151777 4.769250 4.522148 3.278447 4.121996 3.880188 2.317100 3.107329 2.543325 6.040288 4.105285 2.650072 3.743505 1.785563 0.000000 6.002750 5.579832 3.569279 4.702486 4.133839 4.151835 2.190133 6.277574 4.485573 1.105365 7.743981 8.163739 8.551614 8.528665 9.250082 9.228869 9.575428 4.753811 4.939026 3.963580 4.167589 5.194449 3.877018 2.495056 2.500608 6.289971 5.154666 3.783989 5.246173 1.781135 1.782659 0.000000 2.635546 3.367481 4.894639 4.010015 4.543886 5.325390 6.261369 2.132712 6.206951 7.435437 1.105510 2.173159 2.737793 3.391922 4.115655 4.578791 4.871740 4.209303 4.600281 5.389339 4.748021 4.588773 6.094673 6.269742 6.679689 2.484459 5.806360 7.065514 6.741329 7.383972 7.740894 8.348418 0.000000 3.370723 2.669113 4.914916 4.538978 4.040392 5.350107 6.286419 2.136343 6.562569 7.182735 1.104994 2.170000 3.434471 2.676128 4.607011 4.073186 4.866229 4.715336 5.395313 4.630196 4.234687 4.606773 5.835592 6.283507 6.959247 2.468875 6.456187 7.393723 7.047854 6.873732 7.507193 8.146519 1.783574 0.000000 2.821915 4.255354 4.990087 4.157579 5.263082 4.741395 6.424719 3.368677 5.102823 7.561968 2.754079 2.174397 1.095608 3.430599 2.179177 3.917202 3.443916 4.867999 4.233141 6.000382 5.877318 3.855189 5.620309 6.810784 6.538376 4.220117 4.524405 6.116776 5.333103 7.772720 7.537034 8.514094 2.563127 3.772025 0.000000 4.545809 3.162909 5.440828 5.618552 4.546449 5.252019 6.896073 3.568497 6.501743 7.401840 2.751451 2.174997 3.432076 1.096303 3.915962 2.178040 3.442292 6.152932 6.396050 4.636915 5.169044 4.330613 5.394343 7.215340 7.613498 4.344831 6.668886 7.425685 6.636448 6.996513 7.420694 8.476551 3.702423 2.450048 4.335269 0.000000 4.911463 5.825847 6.456219 6.031930 6.813264 5.614309 7.880119 5.422053 5.683534 8.737807 4.732867 3.451011 2.176865 3.915987 1.096282 3.438431 2.180110 6.955123 5.950883 7.259903 7.670045 4.637789 6.257490 8.522926 7.921141 6.439415 5.267390 6.767914 5.404054 8.974089 8.406815 9.736279 4.827590 5.563896 2.507374 5.012228 0.000000 6.069280 5.078381 6.808428 7.118289 6.271641 6.049665 8.266528 5.547065 6.966930 8.595430 4.730857 3.451507 3.917860 2.177709 3.438730 1.096193 2.180017 7.907876 7.643836 6.174276 7.137429 5.038134 6.051240 8.847119 8.828449 6.520356 7.195594 7.970327 6.693818 8.305169 8.298522 9.699507 5.519316 4.765176 5.013368 2.505603 4.347059 0.000000 6.218413 6.154305 7.246472 7.293631 7.234750 6.216625 8.703048 6.262722 6.603992 9.208701 5.467919 3.945646 3.445324 3.444551 2.182953 2.182468 1.096163 8.242436 7.468985 7.338522 8.195013 5.179511 6.459507 9.419366 8.969884 7.345460 6.593183 7.676505 6.117337 9.214962 8.762527 10.281307 5.947015 5.941427 4.350659 4.349061 2.514679 2.514825 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,11,4,5,12,8,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s6;s7;s8;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8248675 0.2756454 0.2541329 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= 10731 NPrTT= 53724 LenC2= 9898 LenP2D= 32242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.11D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.918822779767 -734.018589652646 -0.099766872879 -734.236625120442 -0.218035467796 -734.240084541370 -0.003459420928 -734.245674800613 -0.005590259243 -734.245906572989 -0.000231772376 -734.245926261044 -0.000019688055 -734.245932352556 -0.000006091512 -734.245965625678 -0.000033273122 -734.245966003778 -0.000000378100 -734.245965969375 0.000000034403 -734.245966037802 -0.000000068427 -734.245966040623 -0.000000002821 -734.245966040750 -0.000000000128 -734.245966040830 -0.000000000080 -734.245966041 15 7.304031064166e+02 -4.237336381728e+03 1.508789703420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606954. 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= 23005 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= 9.60D-15 1.00D-09 XBig12= 2.14D+02 6.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 4.18D+01 1.34D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.15D-01 3.70D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.78D-05 4.61D-04. 57 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.96D-09 4.28D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.33D-13 2.41D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 2.45D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.729 18.461 156.980 6.175 -2.846 150.003 239.977 47.063 276.723 20.174 -10.953 294.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2886.600S 2018-01-11T16:53:48.000+01:00 -18.76421 -18.76383 -9.99273 -9.94151 -9.94146 -9.91333 -9.90288 -9.90037 -9.89880 -9.89362 -9.89327 -9.89304 -9.89051 -9.88927 -9.88820 -9.88187 -9.87755 -0.96881 -0.90493 -0.76609 -0.75405 -0.70489 -0.67235 -0.66101 -0.65950 -0.63145 -0.61326 -0.57605 -0.55693 -0.53970 -0.53156 -0.50988 -0.47944 -0.44852 -0.44686 -0.43631 -0.42873 -0.41280 -0.40043 -0.39580 -0.38924 -0.38337 -0.36033 -0.35930 -0.35594 -0.35073 -0.34429 -0.34328 -0.33485 -0.32906 -0.32230 -0.30579 -0.30389 -0.29981 -0.29344 -0.28504 -0.28307 -0.27239 -0.26409 -0.26154 -0.21629 -0.21156 -0.20703 -0.20484 -0.02468 -0.02320 0.05343 0.05598 0.07880 0.09392 0.09550 0.10209 0.10404 0.11180 0.11899 0.12511 0.13320 0.13762 0.14029 0.14149 0.14527 0.14839 0.15170 0.15892 0.16227 0.16313 0.16459 0.17032 0.17077 0.17751 0.17810 0.19028 0.19187 0.19392 0.19880 0.20648 0.21738 0.21920 0.23190 0.23513 0.24100 0.24891 0.25415 0.26645 0.27509 0.28029 0.28946 0.30026 0.30344 0.31434 0.31537 0.32492 0.34096 0.34363 0.35508 0.35582 0.35906 0.36623 0.36900 0.37160 0.37907 0.38361 0.38772 0.39806 0.40249 0.41096 0.41428 0.41714 0.42370 0.43669 0.44932 0.46117 0.46242 0.47006 0.47810 0.49724 0.50716 0.52470 0.53449 0.53846 0.55415 0.56363 0.57810 0.59319 0.60274 0.61589 0.62962 0.64902 0.66761 0.68008 0.69525 0.74009 0.75624 0.81653 0.84351 0.87331 0.89315 0.91112 0.91989 0.93076 0.93463 0.94907 0.95411 0.96821 0.98521 0.99236 1.00279 1.01192 1.02381 1.04436 1.05310 1.05514 1.06790 1.08950 1.10670 1.11997 1.13767 1.14230 1.15183 1.15665 1.16939 1.17926 1.18898 1.20561 1.22185 1.23504 1.24345 1.27679 1.30414 1.34896 1.35633 1.39187 1.40513 1.47714 1.50885 1.76528 1.82919 22.33296 22.45251 22.50248 22.56151 22.56858 22.58323 22.60555 22.61962 22.64823 22.66184 22.68162 22.68804 22.69057 22.69353 22.79197 41.54520 41.57193 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.239454 -0.238302 0.365647 -0.414233 -0.416036 -0.385320 -0.441892 0.065929 -0.741418 -0.724360 -0.627480 0.490753 -0.380137 -0.395648 -0.234433 -0.232221 -0.244946 0.183297 0.235048 0.235114 0.186847 0.261487 0.192720 0.195857 0.210592 0.188687 0.224467 0.213571 0.222153 0.221585 0.229712 0.218455 0.219321 0.216820 0.242484 0.231938 0.220253 0.220134 0.223010 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 C C C C C C C C C C C C C C C -0.239454 -0.238302 0.365647 0.004112 0.005925 0.068887 -0.035443 0.254616 -0.081228 -0.054609 -0.191339 0.490753 -0.137652 -0.163710 -0.014180 -0.012087 -0.021935 0.00000 -1.06226538e+00 -2.29986573e-01 -4.56876232e-02 1.68729117e+02 1.84607012e+01 1.56980188e+02 6.17501223e+00 -2.84627563e+00 1.50002907e+02 -11.1712 -7.1406 0.0003 0.0004 0.0007 4.6928 9.5165 29.7186 42.6508 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 9.1537 29.4211 42.1549 64.9117 77.0882 101.3148 160.4867 185.4530 197.5749 215.7458 233.3288 246.4497 282.6724 291.0395 317.9728 341.3391 352.4979 393.8494 403.0501 447.7512 465.7209 498.1505 512.1881 516.8228 610.9146 618.0652 669.0381 701.8703 726.6759 751.0176 757.5865 775.6235 784.2568 793.8505 850.5009 889.4045 910.0706 921.2807 929.7545 941.7842 952.2164 967.1470 972.8814 989.1841 992.3895 993.2065 1004.7383 1024.3223 1028.6529 1052.4889 1065.3680 1073.8866 1081.1269 1085.8605 1165.8394 1170.5112 1176.7680 1187.8638 1189.3105 1207.6011 1216.8296 1232.4412 1260.8129 1281.3285 1302.3849 1319.8282 1321.9653 1330.6477 1341.7442 1351.1281 1354.3950 1357.7679 1370.5461 1384.7218 1389.7962 1392.4839 1440.9751 1450.5312 1457.1548 1457.3323 1466.7559 1474.2248 1480.8029 1485.0763 1486.2038 1488.4924 1492.5492 1594.9496 1616.3706 2864.1227 2913.1416 2923.4347 2960.8647 2977.2473 2982.1391 2986.6647 3010.1857 3012.1103 3044.3377 3069.2832 3070.6631 3071.0027 3072.8666 3078.6225 3078.7828 3080.9378 3117.7866 3125.3118 3138.5592 3148.1197 3161.7489 3.6467 4.4331 3.5203 2.3705 2.4911 2.5610 2.7102 2.7629 4.4632 1.1794 2.8637 3.5018 1.9494 1.9675 2.0997 2.8822 2.0034 2.1721 2.8066 2.7240 3.3896 3.5394 4.7936 4.1944 4.3946 6.2366 3.6854 1.6396 2.6136 1.3237 3.2626 2.3820 1.3070 2.8125 1.2496 2.1684 1.8187 1.7343 2.2158 2.4970 6.3622 2.0268 1.4174 1.8832 3.0285 2.2052 1.5840 1.8853 2.1295 2.8455 1.7563 2.2321 2.8518 1.5923 2.1884 1.0566 1.8111 1.4632 1.1400 1.5672 2.1679 1.2134 1.4069 1.1708 1.5082 1.2081 1.5417 1.2976 1.3789 1.3674 1.3867 1.3873 1.3523 6.9400 1.2284 1.2036 2.1560 1.0801 1.1108 1.0843 1.0609 1.0751 1.0484 1.0548 2.3305 1.0479 1.0676 6.0931 6.1672 1.0822 1.0690 1.0693 1.0605 1.0366 1.0399 1.0606 1.0986 1.0604 1.0963 1.1015 1.0971 1.0982 1.0991 1.0958 1.0954 1.0989 1.0841 1.0877 1.0928 1.0963 1.1015 0.0002 0.0023 0.0037 0.0059 0.0087 0.0155 0.0411 0.0560 0.1027 0.0323 0.0919 0.1253 0.0918 0.0982 0.1251 0.1979 0.1467 0.1985 0.2686 0.3218 0.4332 0.5175 0.7409 0.6601 0.9663 1.4037 0.9719 0.4759 0.8132 0.4399 1.1033 0.8443 0.4736 1.0443 0.5326 1.0106 0.8875 0.8673 1.1286 1.3049 3.3988 1.1170 0.7905 1.0857 1.7573 1.2817 0.9421 1.1655 1.3276 1.8571 1.1745 1.5167 1.9639 1.1062 1.7525 0.8529 1.4776 1.2164 0.9500 1.3465 1.8912 1.0859 1.3177 1.1325 1.5072 1.2399 1.5875 1.3537 1.4626 1.4707 1.4988 1.5069 1.4966 7.8403 1.3979 1.3750 2.6376 1.3390 1.3897 1.3568 1.3448 1.3767 1.3545 1.3706 3.0329 1.3680 1.4013 9.1324 9.4934 5.2306 5.3450 5.3843 5.4777 5.4136 5.4485 5.5743 5.8649 5.6685 5.9866 6.1139 6.0951 6.1022 6.1145 6.1190 6.1179 6.1458 6.2089 6.2594 6.3423 6.4017 6.4876 0.0280 0.1395 0.4573 0.0522 0.3318 0.9394 0.6539 1.3627 1.9670 0.3924 3.5566 1.8075 0.5054 0.9054 0.1123 2.6941 1.3771 1.6120 0.0202 0.3921 2.7881 6.6446 3.8014 11.7520 0.8755 0.0763 15.6109 69.5469 11.7671 6.6969 9.0350 18.1863 15.3304 45.8575 0.4910 6.5942 2.4008 9.9870 32.3934 4.4381 21.3434 17.5284 0.3372 2.9790 8.6967 34.6332 2.9853 7.4968 4.6818 3.1989 18.7242 9.8892 136.9264 19.3526 3.4214 0.1260 13.9222 4.0789 0.7108 5.7602 2.8999 6.4933 10.2076 2.6917 17.5341 0.9171 8.8955 3.3335 1.5936 3.7420 3.4580 25.9861 0.4507 0.5526 17.7541 16.3451 7.5534 6.5826 13.5222 5.6542 4.6253 24.9105 8.1384 13.0081 12.2867 8.9122 3.7647 0.5509 5.2324 92.2219 23.1943 131.8320 52.8733 30.8294 13.1247 33.2767 25.7814 37.2026 0.2295 10.0060 11.8125 27.5970 84.0309 56.6240 20.1032 35.2125 1.5978 2.2809 30.9690 41.6795 15.5578 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.04 0.02 -0.02 -0.05 0.00 0.01 0.00 0.02 0.03 0.05 0.00 -0.02 -0.04 -0.02 0.01 -0.01 0.08 0.01 0.01 -0.01 0.00 0.00 -0.02 0.03 0.03 0.13 -0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.16 -0.12 -0.08 -0.18 0.12 0.03 0.16 -0.11 -0.10 -0.19 0.13 0.00 -0.02 0.02 -0.06 0.02 0.07 -0.05 0.05 0.09 0.03 -0.03 -0.08 -0.01 -0.02 -0.03 -0.06 0.01 -0.02 0.08 0.00 -0.06 0.09 0.01 0.02 -0.07 0.03 0.06 0.02 0.00 0.01 -0.06 0.03 0.06 0.12 0.03 0.04 0.13 0.04 0.01 0.16 -0.03 -0.09 -0.02 -0.01 -0.06 0.06 -0.01 -0.03 -0.02 0.01 -0.03 0.01 -0.01 0.00 0.02 0.30 -0.22 -0.11 -0.31 0.22 0.07 0.29 -0.20 -0.15 -0.32 0.24 0.04 -0.03 0.02 -0.07 -0.01 -0.08 -0.04 0.02 -0.08 -0.03 0.06 -0.01 0.01 -0.01 -0.04 0.00 0.03 -0.04 0.00 0.14 -0.05 -0.01 0.06 0.08 0.05 0.01 -0.07 -0.04 0.23 -0.05 -0.04 0.13 0.14 0.06 0.01 -0.03 -0.05 -0.04 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