Gaussian 09 GINC-KIMIK2131 CBGUSER 000006986 EM64L-G09RevD.01 14-Apr-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 136.1064 0 1 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5618.inp" -scrdir="/scratch/" chk=000006986.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 000006986 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 6 8 12 5 13 14 5 7 9 15 16 17 10 11 18 8 19 20 21 22 23 24 25 26 27 28 29 1.2314 1.5309 1.5253 1.5198 1.0989 1.5284 1.0994 1.0933 1.5343 1.529 1.5272 1.0986 1.0966 1.0969 1.5277 1.5276 1.0971 1.5138 1.0962 1.0955 1.0953 1.0951 1.0951 1.0954 1.0957 1.0943 1.0952 1.0961 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 8 2 2 2 5 5 13 5 5 5 7 7 9 3 3 3 4 4 16 2 2 2 10 10 11 4 4 4 8 8 19 1 1 2 4 4 4 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 12 8 12 12 5 13 14 13 14 14 7 9 15 9 15 15 4 16 17 16 17 17 10 11 18 11 18 18 8 19 20 19 20 20 2 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 112.8622 110.2899 107.2564 109.8678 109.3236 107.0379 113.2877 107.7103 112.8034 107.342 110.2721 104.8906 111.0142 110.6765 108.093 110.5513 108.4081 107.9861 110.9644 110.0776 108.9154 110.4895 109.6117 106.6742 110.6341 110.6417 110.513 110.5251 106.8579 107.5561 110.9772 109.8661 111.5159 108.4775 108.2234 107.6679 121.2606 121.242 117.2966 111.3346 110.7787 110.768 107.9989 108.0179 107.8068 111.4207 110.6154 111.9466 107.6285 108.3702 106.6422 111.6377 110.5924 111.9369 107.5348 108.7441 106.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 2 2 2 13 13 13 14 14 14 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 4 4 19 19 20 20 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 5 13 14 5 13 14 5 13 14 10 11 18 10 11 18 10 11 18 1 7 1 7 1 7 4 16 17 4 16 17 4 16 17 3 16 17 3 16 17 3 16 17 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 -73.9766 167.4617 52.1912 49.3294 -69.2324 175.4971 165.5581 46.9964 -68.2741 -177.8785 -55.0447 63.974 58.5817 -178.5845 -59.5657 -58.603 64.2308 -176.7504 137.9394 -47.1479 -97.0288 77.884 21.5742 -163.5131 -56.0412 66.5844 -176.7884 62.7333 -174.6412 -58.014 176.4571 -60.9173 55.7099 57.1535 -65.2332 177.4883 -179.6903 57.923 -59.3554 -61.6225 175.9908 58.7123 -52.9716 -172.9346 67.7694 -176.1999 63.8371 -55.4589 65.6144 -54.3486 -173.6446 -61.5661 58.6333 178.2177 61.8577 -177.9428 -58.3584 -179.6991 -59.4997 60.0847 55.6807 175.3606 -65.8577 -67.2209 52.459 171.2407 176.0358 -64.2843 54.4974 -50.1312 -169.8203 72.04 72.7659 -46.9231 -165.0628 -170.9239 69.387 -48.7527 -135.3865 49.6998 -14.5997 170.4866 101.9458 -72.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5089 LenP2D= 17827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.43D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00316 0.00406 0.00418 0.00484 0.00565 0.00634 0.01707 0.02360 0.03516 0.03678 0.03801 0.04107 0.04403 0.04560 0.04671 0.04895 0.05057 0.05113 0.05418 0.05460 0.05500 0.05527 0.05552 0.05570 0.05637 0.05675 0.05983 0.06256 0.07788 0.08189 0.08419 0.08906 0.09231 0.10731 0.13157 0.15156 0.15784 0.15927 0.15999 0.16000 0.16002 0.16007 0.16040 0.16057 0.16067 0.16450 0.17598 0.17954 0.19544 0.22058 0.24853 0.27344 0.27826 0.28221 0.28771 0.29459 0.29867 0.30084 0.30275 0.30940 0.32715 0.33821 0.33869 0.33935 0.34027 0.34050 0.34088 0.34118 0.34141 0.34170 0.34212 0.34220 0.34222 0.34243 0.34298 0.34390 0.34561 0.34899 0.35227 0.87601 RFO step: Lambda=-1.43591531D-07. 1 2 3 0.00176824 0.00000203 0.00000000 0.00000201 0.00000126 0.00000126 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 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 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 2.38455 2.94789 2.96898 2.90019 2.09455 2.92259 2.09604 2.08852 2.92826 2.94700 2.91611 2.09960 2.09658 2.09307 2.92654 2.92465 2.09667 2.88873 2.08680 2.09874 2.09244 2.09005 2.08973 2.09121 2.08938 2.08754 2.09182 2.08986 2.08718 1.99381 1.88300 1.90647 1.93969 1.86943 1.86737 1.96742 1.89164 1.91695 1.89785 1.93048 1.85559 1.92377 1.95778 1.87906 1.93322 1.87542 1.89161 1.94763 1.92516 1.91438 1.90642 1.90953 1.85854 1.92804 1.94561 1.89917 1.91993 1.88798 1.88148 1.95545 1.94044 1.88917 1.89750 1.89823 1.88118 2.13341 2.12586 2.02355 1.93228 1.94060 1.94324 1.88176 1.88139 1.88206 1.92839 1.93178 1.95882 1.88392 1.87163 1.88656 1.93321 1.92356 1.96390 1.87939 1.88555 1.87523 -1.21438 2.96723 0.94684 0.95180 -1.14976 3.11303 2.97580 0.87423 -1.14616 -3.13458 -0.99426 1.07844 1.01309 -3.12979 -1.05708 -1.02095 1.11936 -3.09112 2.19121 -0.92167 -1.89352 1.27679 0.14178 -2.97110 -1.01133 1.11112 -3.13031 1.08667 -3.07406 -1.03231 3.11812 -1.04261 0.99914 0.94925 -1.18401 3.07105 3.11219 0.97893 -1.04920 -1.09140 3.05852 1.03039 -0.89319 -3.02041 1.19977 -3.07026 1.08570 -0.97731 1.14973 -0.97749 -3.04050 -1.06459 1.02681 3.12593 1.09307 -3.09872 -0.99960 -3.13680 -1.04540 1.05372 1.07665 -3.12072 -1.01136 -1.07861 1.00721 3.11657 -3.12957 -1.04374 1.06561 -0.96541 -3.04339 1.14717 1.17955 -0.89844 -2.99106 -3.04864 1.15656 -0.93607 -2.19093 0.92208 -0.03932 3.07370 2.00460 -1.16557 0.00008 -0.00003 -0.00004 0.00007 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00001 0.00008 0.00003 0.00003 0.00000 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00005 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00025 0.00016 0.00004 0.00004 0.00000 0.00008 0.00006 0.00009 -0.00005 0.00008 0.00006 0.00003 -0.00001 -0.00001 0.00010 0.00006 0.00005 0.00001 0.00006 0.00005 0.00004 0.00001 0.00007 0.00006 0.00005 0.00005 0.00007 -0.00002 -0.00013 0.00011 -0.00011 0.00040 -0.00026 -0.00009 0.00014 -0.00024 0.00003 0.00002 0.00017 -0.00001 0.00007 0.00006 -0.00009 -0.00002 -0.00001 0.00000 -0.00013 -0.00001 -0.00005 0.00014 0.00005 0.00006 0.00015 0.00000 -0.00009 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0.00007 -0.00008 -0.00011 0.00003 -0.00001 0.00010 -0.00001 -0.00022 -0.00015 0.00033 -0.00011 0.00019 0.00003 0.00003 -0.00013 0.00004 -0.00020 0.00023 -0.00022 -0.00027 -0.00054 -0.00013 -0.00019 -0.00045 -0.00061 -0.00066 -0.00093 -0.00239 -0.00216 -0.00219 -0.00227 -0.00204 -0.00207 -0.00197 -0.00173 -0.00176 -0.00138 -0.00091 -0.00137 -0.00091 -0.00133 -0.00087 0.00030 0.00026 0.00019 0.00039 0.00034 0.00027 0.00094 0.00089 0.00083 0.00028 0.00031 0.00035 0.00015 0.00019 0.00022 0.00036 0.00039 0.00043 -0.00093 -0.00090 -0.00119 -0.00095 -0.00092 -0.00120 -0.00090 -0.00087 -0.00116 -0.00024 -0.00020 -0.00020 -0.00039 -0.00036 -0.00036 -0.00050 -0.00046 -0.00046 -0.00237 -0.00211 -0.00212 -0.00246 -0.00219 -0.00221 -0.00267 -0.00241 -0.00242 0.00100 0.00091 0.00068 0.00099 0.00091 0.00068 0.00116 0.00108 0.00085 0.00184 0.00138 0.00191 0.00145 0.00236 0.00189 2.38461 2.94794 2.96856 2.90054 2.09459 2.92274 2.09591 2.08861 2.92828 2.94715 2.91606 2.09971 2.09664 2.09306 2.92658 2.92495 2.09675 2.88884 2.08681 2.09882 2.09250 2.09011 2.08973 2.09121 2.08935 2.08768 2.09189 2.08983 2.08726 1.99384 1.88279 1.90670 1.93986 1.86959 1.86697 1.96737 1.89171 1.91645 1.89788 1.93054 1.85600 1.92362 1.95792 1.87919 1.93313 1.87537 1.89164 1.94780 1.92509 1.91433 1.90633 1.90955 1.85854 1.92788 1.94562 1.89900 1.92020 1.88797 1.88154 1.95490 1.94072 1.88893 1.89763 1.89843 1.88140 2.13343 2.12600 2.02338 1.93235 1.94053 1.94313 1.88179 1.88138 1.88217 1.92838 1.93155 1.95867 1.88426 1.87151 1.88675 1.93323 1.92358 1.96377 1.87943 1.88536 1.87546 -1.21460 2.96696 0.94631 0.95167 -1.14996 3.11258 2.97520 0.87357 -1.14708 -3.13697 -0.99642 1.07625 1.01082 -3.13182 -1.05915 -1.02292 1.11763 -3.09288 2.18983 -0.92258 -1.89489 1.27588 0.14045 -2.97197 -1.01102 1.11138 -3.13012 1.08706 -3.07372 -1.03203 3.11906 -1.04172 0.99997 0.94953 -1.18369 3.07139 3.11234 0.97911 -1.04898 -1.09104 3.05891 1.03082 -0.89412 -3.02131 1.19858 -3.07121 1.08478 -0.97851 1.14883 -0.97837 -3.04166 -1.06482 1.02661 3.12573 1.09267 -3.09908 -0.99996 -3.13729 -1.04587 1.05326 1.07428 -3.12282 -1.01348 -1.08106 1.00502 3.11436 -3.13224 -1.04615 1.06319 -0.96441 -3.04248 1.14785 1.18054 -0.89753 -2.99039 -3.04748 1.15763 -0.93522 -2.18909 0.92346 -0.03741 3.07514 2.00696 -1.16368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.007800 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.441429e-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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 6 8 12 5 13 14 5 7 9 15 16 17 10 11 18 8 19 20 21 22 23 24 25 26 27 28 29 1.2618 1.56 1.5711 1.5347 1.1084 1.5466 1.1092 1.1052 1.5496 1.5595 1.5431 1.1111 1.1095 1.1076 1.5487 1.5477 1.1095 1.5286 1.1043 1.1106 1.1073 1.106 1.1058 1.1066 1.1057 1.1047 1.1069 1.1059 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 6 6 8 2 2 2 5 5 13 5 5 5 7 7 9 3 3 3 4 4 16 2 2 2 10 10 11 4 4 4 8 8 19 1 1 2 4 4 4 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 12 8 12 12 5 13 14 13 14 14 7 9 15 9 15 15 4 16 17 16 17 17 10 11 18 11 18 18 8 19 20 19 20 20 2 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.2369 107.8879 109.2325 111.1363 107.1107 106.9927 112.7247 108.3829 109.8333 108.7386 110.6081 106.3175 110.2238 112.1723 107.6624 110.7652 107.4538 108.3812 111.5912 110.3033 109.6859 109.2298 109.4079 106.4864 110.4684 111.4755 108.8142 110.004 108.1736 107.8007 112.0391 111.1791 108.2414 108.7189 108.7608 107.7836 122.2352 121.8028 115.9408 110.7117 111.1884 111.3394 107.8168 107.7956 107.8342 110.4887 110.6826 112.2319 107.9409 107.2362 108.092 110.7645 110.2116 112.5231 107.6812 108.0342 107.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 2 2 2 13 13 13 14 14 14 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 4 4 19 19 20 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 5 13 14 5 13 14 5 13 14 10 11 18 10 11 18 10 11 18 1 7 1 7 1 7 4 16 17 4 16 17 4 16 17 3 16 17 3 16 17 3 16 17 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 1 -69.579 170.0099 54.2501 54.5343 -65.8767 178.3635 170.501 50.09 -65.6699 -179.598 -56.9672 61.7899 58.0457 -179.3235 -60.5664 -58.4961 64.1348 -177.1082 125.5472 -52.8078 -108.4907 73.1544 8.1234 -170.2315 -57.9448 63.6626 -179.3535 62.2618 -176.1307 -59.1469 178.6554 -59.7372 57.2467 54.3882 -67.8386 175.9581 178.3153 56.0885 -60.1149 -62.5327 175.2404 59.0371 -51.1759 -173.0567 68.7416 -175.9132 62.206 -55.9957 65.8747 -56.0061 -174.2078 -60.9963 58.8319 179.1027 62.6282 -177.5437 -57.2729 -179.7254 -59.8972 60.3736 61.6873 -178.8039 -57.9466 -61.7996 57.7091 178.5665 -179.3109 -59.8022 61.0552 -55.3138 -174.3735 65.7278 67.5831 -51.4767 -171.3754 -174.6743 66.2659 -53.6328 -125.5312 52.8315 -2.2529 176.1098 114.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401697 0.000000 3.556431 1.530915 0.000000 3.546269 2.995930 2.523507 0.000000 4.113064 2.555349 1.528398 1.534294 0.000000 3.271464 1.525335 2.546535 3.834517 3.209022 0.000000 2.396165 2.590661 2.962840 1.529037 2.524789 3.243989 0.000000 1.231366 1.519756 2.503390 2.507385 2.912318 2.492377 1.513839 0.000000 4.820227 4.416978 3.876015 1.527219 2.518171 4.987402 2.511943 3.856656 0.000000 3.176301 2.510524 3.889997 4.879789 4.580099 1.527665 3.871256 2.934917 6.003599 0.000000 4.620724 2.510590 2.964982 4.853341 3.804681 1.527605 4.599678 3.850956 5.964288 2.510735 0.000000 2.511765 1.098880 2.132917 3.890593 3.461618 2.154874 3.472082 2.120341 5.377217 2.732469 2.778956 0.000000 3.631582 2.139279 1.099441 2.749678 2.132260 3.462358 3.332321 2.791698 4.148500 4.637988 3.880953 2.345410 0.000000 4.475731 2.199169 1.093284 3.474227 2.165452 2.782618 3.981051 3.474275 4.676107 4.203773 2.591291 2.556409 1.738335 0.000000 3.600138 3.337109 2.752870 1.098563 2.146581 4.485835 2.146081 2.777420 2.139011 5.480236 5.456235 3.998596 2.521100 3.731100 0.000000 4.546181 2.861397 2.165455 2.175863 1.096575 2.956187 2.819109 3.316708 2.752561 4.344342 3.462463 3.875424 3.049389 2.510127 3.064326 0.000000 5.067600 3.487683 2.150824 2.164927 1.096871 4.177066 3.472446 3.910929 2.750649 5.607478 4.518094 4.257922 2.432274 2.459583 2.463979 1.759500 0.000000 3.676851 2.168645 2.836643 3.496364 2.938695 1.097078 2.945542 2.738169 4.379117 2.123535 2.132649 3.070346 3.856681 3.145697 4.358069 2.380899 3.925027 0.000000 2.514047 3.495568 3.921251 2.163055 3.472193 4.209531 1.096207 2.131962 2.783886 4.591707 5.624969 4.221884 4.090185 4.981417 2.439727 3.836371 4.300002 3.941813 0.000000 2.978254 2.933110 3.431663 2.183278 2.853232 3.039537 1.095482 2.128149 2.741665 3.570796 4.411890 3.919446 4.061561 4.299088 3.069971 2.710427 3.848443 2.434275 1.769373 0.000000 5.181174 4.621273 4.207378 2.179309 2.791995 4.850026 2.788668 4.167055 1.095348 5.832078 5.788897 5.672909 4.721258 4.894810 3.065100 2.575656 3.132221 4.045564 3.187084 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13248 0.85918 0.97406 0.85318 1.21599 1.12791 1.04697 0.37978 0.23499 0.35112 1.17426 0.81398 0.72465 0.61009 0.88906 0.87704 0.89554 0.08821 -0.01229 0.08493 1.17423 0.81415 0.72015 0.65777 0.88617 0.90033 0.89852 0.09941 0.17490 0.17007 1.17429 0.81417 0.72632 0.52253 0.87110 0.85957 0.90125 0.01662 0.01743 0.10614 1.17425 0.81420 0.72295 0.62107 0.88493 0.88638 0.90764 0.12460 0.13993 0.17633 1.17429 0.81413 0.72655 0.53769 0.87955 0.86886 0.88639 0.09009 0.01907 0.09134 1.17421 0.81409 0.72664 0.63251 0.88257 0.92497 0.90070 0.12747 0.18355 0.19054 1.17463 0.81370 0.79358 0.36978 0.84881 0.88707 0.72366 0.08390 0.04667 0.15401 1.17422 0.81426 0.72618 0.69783 0.89678 0.92365 0.90307 0.17686 0.23470 0.19488 1.17421 0.81425 0.72516 0.69328 0.90247 0.90178 0.92250 0.19845 0.16441 0.23192 1.17422 0.81426 0.72626 0.69219 0.90678 0.89291 0.92374 0.20954 0.17058 0.24108 0.51713 0.22609 0.51864 0.27046 0.52079 0.24912 0.52131 0.25415 0.51900 0.27444 0.51884 0.26871 0.52422 0.24545 0.51358 0.24220 0.51338 0.24766 0.51488 0.27376 0.51537 0.26351 0.51523 0.26413 0.51341 0.26617 0.51578 0.27453 0.51627 0.24639 0.51456 0.26343 0.51471 0.26361 0.51781 0.25927 0.9002 -3.0664 0.8913 3.3178 -67.0701 -78.1198 -68.1190 2.5486 -1.0199 3.1533 4.0329 -7.0168 2.9840 2.5486 -1.0199 3.1533 1.8476 -9.6008 -9.3190 8.6972 6.3998 -6.0542 -0.7679 3.3908 4.4991 0.1999 -1616.0524 -770.7097 -322.2956 0.0050 -13.6277 6.1331 12.0703 -5.4701 -12.8061 -384.6114 -319.3957 -177.5083 -2.4956 -6.2012 1.1813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452248 0.000000 3.522088 1.559956 0.000000 3.572566 3.056284 2.560624 0.000000 4.127027 2.586372 1.546570 1.549570 0.000000 3.460573 1.571116 2.629463 3.872757 3.242601 0.000000 2.441743 2.597042 2.970257 1.559486 2.550273 3.246856 0.000000 1.261848 1.534712 2.501902 2.560828 2.942946 2.561767 1.528650 0.000000 4.872672 4.475538 3.938786 1.543138 2.566571 4.994091 2.553365 3.918136 0.000000 3.436942 2.562893 3.979349 4.923918 4.627156 1.548657 3.868151 3.010597 6.002919 0.000000 4.798446 2.577604 3.095463 4.927235 3.872718 1.547657 4.635229 3.935522 6.006468 2.536414 0.000000 2.536193 1.108388 2.191138 4.001143 3.526760 2.172932 3.503227 2.139657 5.484469 2.751101 2.817031 0.000000 3.507420 2.180610 1.109175 2.808342 2.173547 3.557676 3.338334 2.766639 4.243332 4.737568 4.035486 2.442260 0.000000 4.446369 2.196545 1.105195 3.522118 2.194668 2.837029 3.993994 3.469867 4.753681 4.270271 2.701378 2.563150 1.772162 0.000000 3.566953 3.426289 2.795578 1.111059 2.163413 4.565072 2.169294 2.826003 2.167263 5.567914 5.578749 4.159746 2.584826 3.792285 0.000000 4.615221 2.871675 2.193981 2.182780 1.109460 2.945670 2.846881 3.357288 2.775946 4.351558 3.474351 3.900793 3.098589 2.540238 3.082288 0.000000 5.066426 3.538471 2.184664 2.183710 1.107605 4.226443 3.509693 3.950516 2.809931 5.671824 4.605131 4.353375 2.499509 2.514039 2.481513 1.776275 0.000000 3.870244 2.196306 2.883636 3.467659 2.923729 1.109509 2.919546 2.799372 4.312153 2.168221 2.162438 3.087491 3.909137 3.184097 4.363084 2.330951 3.917618 0.000000 2.548514 3.521870 3.950768 2.212646 3.516761 4.213775 1.104290 2.154001 2.834507 4.575141 5.664714 4.280948 4.123341 5.016342 2.493021 3.872352 4.360582 3.909320 0.000000 3.116195 2.899210 3.414607 2.179386 2.842867 2.969808 1.110603 2.159223 2.741436 3.505161 4.366494 3.897522 4.054311 4.276392 3.078930 2.690468 3.849730 2.339529 1.789428 0.000000 5.264590 4.645149 4.256190 2.194522 2.835261 4.804475 2.828187 4.219684 1.107273 5.774750 5.768790 5.728488 4.802396 4.952025 3.096791 2.589407 3.190561 3.934907 3.229671 2.557678 0.000000 5.719153 5.118683 4.270114 2.199606 2.824901 5.704584 3.524686 4.749344 1.106007 6.859613 6.528302 6.087748 4.466526 4.949148 2.518620 3.116693 2.615763 5.051367 3.838133 3.775556 1.788499 0.000000 4.981373 5.105870 4.755939 2.201381 3.532492 5.687518 2.793818 4.242703 1.105835 6.501941 6.848755 6.061128 4.934451 5.669661 2.523900 3.801561 3.819453 5.032082 2.624693 3.062175 1.788118 1.787535 0.000000 3.535396 2.823299 4.280725 5.575345 5.222768 2.196057 4.551426 3.393066 6.800944 1.106620 2.800548 2.553129 4.876327 4.479199 6.061315 5.100790 6.219422 3.094988 5.207523 4.392778 6.689686 7.618786 7.290361 0.000000 4.484693 3.531845 4.813412 5.683048 5.313377 2.197800 4.657486 4.016697 6.596196 1.105651 2.769769 3.772186 5.673841 4.972551 6.440675 4.833533 6.330021 2.511275 5.358819 4.077337 6.198338 7.452818 7.118347 1.789095 0.000000 2.876203 2.818685 4.291730 4.704767 4.766469 2.216578 3.396595 2.655789 5.711028 1.104680 3.516261 3.103348 4.942589 4.822751 5.316309 4.576107 5.863949 2.542038 3.885065 3.044737 5.524010 6.669692 6.034807 1.780277 1.789238 0.000000 4.886205 2.795210 3.370782 5.525907 4.481523 2.198931 5.208837 4.231004 6.756952 2.853154 1.106942 2.584886 4.093017 2.875056 6.009856 4.302080 5.157161 3.091890 6.189231 5.112784 6.648199 7.254940 7.568335 2.669271 3.210989 3.866821 0.000000 5.572187 3.536845 4.139430 5.729883 4.726050 2.191101 5.334456 4.744574 6.659305 2.713420 1.105907 3.787592 5.118747 3.744799 6.485325 4.132581 5.458796 2.541354 6.331275 4.868234 6.260889 7.217136 7.488829 3.052570 2.483439 3.746922 1.786606 0.000000 5.316473 2.904111 2.829014 4.730370 3.431264 2.219166 4.792715 4.307297 5.710949 3.513817 1.104487 3.292298 3.800181 2.171098 5.377748 2.990827 3.951453 2.492879 5.882281 4.569353 5.482213 6.063683 6.662328 3.851118 3.756711 4.392085 1.789471 1.781907 0.000000 1.4828237 0.8000951 0.6519515 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5080 LenP2D= 17753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.113078778810 -466.236410515380 -0.123331736571 -466.389316688562 -0.152906173182 -465.884813230201 0.504503458361 -466.389033017626 -0.504219787425 -466.446787126181 -0.057754108555 -466.446968843893 -0.000181717711 -466.447017796350 -0.000048952458 -466.447019982640 -0.000002186290 -466.446886903916 0.000133078724 -466.446887474526 -0.000000570609 -466.446887421006 0.000000053520 -466.446887491267 -0.000000070261 -466.446887496762 -0.000000005495 -466.446887496915 -0.000000000153 -466.446887496919 -0.000000000003 -466.446887496899 0.000000000020 -466.446887497 17 4.646589878896e+02 -2.426491827110e+03 8.243944828618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54154264e-01 -1.20642895e+00 3.50651644e-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 8 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 -0.011608502 0.041327285 -0.015908011 0.009766012 -0.003631078 -0.010663034 0.009899740 -0.001480617 -0.009269483 0.004428096 -0.010623844 0.009374444 -0.001258631 -0.000199690 -0.003619564 -0.011371720 -0.000301082 0.007974079 0.001590189 0.004121022 -0.008853341 0.003955633 -0.023304397 0.013677546 0.004039818 0.001631885 -0.001636281 -0.004575401 0.002576148 0.005979629 -0.003221787 -0.005895950 0.004250679 -0.007239160 0.003590784 -0.000938514 0.002783696 0.001699161 -0.006835635 -0.006881145 -0.004256308 0.000488870 0.001281422 0.002428582 -0.007270941 -0.000804157 -0.001749014 0.008324183 0.004658221 -0.004949951 -0.001631940 0.006774294 -0.002324087 0.004690645 0.000832464 0.006063877 0.001797600 -0.000849939 -0.004510128 0.008453159 -0.002468662 -0.002024289 0.006460000 0.004870148 -0.005146844 -0.001743797 0.004852133 0.005400649 0.001949891 -0.002849423 0.002878735 -0.005238652 -0.004509760 -0.002657389 0.004830102 0.002524509 0.006617478 -0.000341004 -0.003163627 0.000613763 -0.006479781 -0.004867644 -0.000073466 0.004673322 0.003413183 -0.005821236 -0.002494170 0.041327285 0.007549352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.455543055395 -466.455577547144 -0.000034491749 -466.455576602791 0.000000944353 -466.455578019121 -0.000001416330 -466.455578174736 -0.000000155615 -466.455578189703 -0.000000014967 -466.455578189869 -0.000000000166 -466.455578189869 0.000000000000 -466.455578189871 -0.000000000002 -466.455578190 9 4.639330334281e+02 -2.405772757632e+03 8.144809860326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -18.746870 -9.978357 -9.912606 -9.911432 -9.905038 -9.899830 -9.899043 -9.897520 -9.888108 -9.886404 -9.880672 -0.940783 -0.765024 -0.727992 -0.679440 -0.655849 -0.617106 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1.177618 1.197679 1.232005 1.268828 1.273644 1.324550 1.374383 1.435057 1.481614 1.705320 22.416478 22.534433 22.571692 22.611599 22.646395 22.650002 22.655781 22.668103 22.671447 22.691158 41.559258 29.116857 15.955927 15.959665 15.959965 15.956749 15.957528 15.955232 15.957723 15.956838 15.956820 15.956649 2.633822 1.347722 1.352047 1.386174 1.520823 1.379898 1.379979 1.375598 1.215282 1.515330 1.165119 1.032270 1.015597 1.042396 1.084538 1.145571 1.578066 1.079755 1.166660 1.587357 1.012344 1.264508 1.188537 1.149199 1.433976 1.327029 1.158343 1.288041 1.373675 1.383853 1.393554 2.299500 2.074406 1.074464 1.022779 1.011491 1.021937 1.123570 1.100948 1.209774 1.052046 1.126706 1.277502 0.958352 1.115779 1.104983 1.082127 1.317609 1.288211 1.235033 1.162079 0.950261 1.126561 1.328313 1.264819 1.103932 1.427378 1.483944 1.640254 1.392400 1.281306 1.464345 1.438654 1.509941 1.513524 1.605936 1.654039 1.465554 1.418439 1.781780 1.653997 1.635467 1.626409 1.745718 2.013754 1.998454 2.034630 2.305903 2.101625 2.472846 2.457894 2.348782 2.344955 2.174652 2.344388 2.325510 2.328915 2.028814 1.943473 1.837392 1.846414 2.328060 2.134806 2.198161 2.914399 2.831642 2.581811 2.763466 3.092919 3.115886 3.084326 2.936246 2.961588 2.765396 2.924792 2.699615 2.829310 2.688234 2.641764 2.669051 2.642835 2.714201 2.864556 2.754156 2.692162 2.680939 2.661475 2.642707 2.684925 2.707640 2.848694 2.843749 2.999661 5.167931 57.419969 57.415635 57.409182 57.411776 57.389961 57.396549 57.384863 57.381617 57.375621 57.390264 105.843112 4.639330334281D+02 PT958.500S 2017-04-14T09:49:12.000+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 O 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 -0.175661 -0.145486 -0.495708 -0.009428 -0.452263 -0.087953 -0.557258 0.104187 -0.742444 -0.728446 -0.751556 0.256781 0.210900 0.230096 0.224546 0.206555 0.212451 0.230329 0.244220 0.238955 0.211365 0.221115 0.220635 0.220415 0.209693 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1.11222 1.12338 1.13744 1.14421 1.16138 1.16691 1.17762 1.19768 1.23201 1.26883 1.27364 1.32455 1.37438 1.43506 1.48161 1.70532 22.41648 22.53443 22.57169 22.61160 22.64639 22.65000 22.65578 22.66810 22.67145 22.69116 41.55926 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 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 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13254 0.85914 0.97750 0.86131 1.21065 1.10495 1.04946 0.39796 0.25155 0.34865 1.17433 0.81401 0.72191 0.63694 0.87850 0.86344 0.88241 0.07081 -0.00418 0.08484 1.17429 0.81418 0.71971 0.67255 0.87539 0.88994 0.89175 0.10148 0.16952 0.16907 1.17436 0.81417 0.72553 0.54316 0.86036 0.84724 0.89422 0.02836 0.01749 0.11190 1.17430 0.81422 0.72196 0.63624 0.87775 0.87985 0.89908 0.12398 0.14420 0.16328 1.17437 0.81416 0.72457 0.56441 0.87042 0.85714 0.86914 0.09374 0.01718 0.10624 1.17427 0.81411 0.72456 0.65731 0.87250 0.91686 0.89105 0.12576 0.18401 0.17366 1.17471 0.81374 0.79285 0.38975 0.83187 0.86683 0.72792 0.09720 0.04743 0.14127 1.17426 0.81429 0.72469 0.70772 0.89180 0.91834 0.89304 0.17959 0.23562 0.18840 1.17425 0.81428 0.72371 0.70532 0.89660 0.89335 0.91468 0.19819 0.17218 0.22070 1.17426 0.81429 0.72435 0.70217 0.89885 0.88595 0.91730 0.20667 0.17188 0.23110 0.51265 0.24858 0.51321 0.27330 0.51526 0.26797 0.51600 0.26802 0.51361 0.28945 0.51403 0.27628 0.51908 0.26759 0.51024 0.24930 0.50792 0.27277 0.51013 0.28255 0.51052 0.27037 0.51042 0.26918 0.50911 0.27700 0.51121 0.27984 0.51192 0.25113 0.50972 0.27524 0.51030 0.27259 0.51331 0.26709 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 O 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 -0.193708 -0.123024 -0.477866 -0.016796 -0.434864 -0.091367 -0.534082 0.116426 -0.727740 -0.713260 -0.726828 0.238777 0.213490 0.216770 0.215983 0.196937 0.209693 0.213333 0.240455 0.219309 0.207323 0.219104 0.220396 0.213889 0.208951 0.236945 0.215034 0.217115 0.219601 0.00000 2.96705688e-01 -1.26163664e+00 4.95967290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7542 -3.2068 1.2606 3.5272 -66.3074 -78.3865 -69.2321 1.8506 -0.9179 4.3918 5.0013 -7.0779 2.0766 1.8506 -0.9179 4.3918 1.1543 -10.0373 -3.7742 6.7334 6.2206 -3.7991 -1.1653 0.6011 9.1834 0.3594 -1619.8074 -782.2106 -365.0962 -8.4338 -7.5086 -3.2518 33.2414 -7.0295 1.1258 -388.0991 -328.1599 -192.2930 1.6487 -4.6668 0.7724 0 -466.4555782 1.98E-9 3.881E-5 3.7183199,-5.2622232,1.5439034,1.3758895,-0.6823998,3.2651651 C01 [X(C10H18O1)] 0.2967057 -1.2616366 0.4959673 @ -0.000001307 0.000083565 -0.000002142 -0.000047174 -0.000146956 0.000009642 0.000041156 0.000044940 -0.000096342 0.000015103 -0.000082345 0.000037554 0.000003937 0.000018851 -0.000027115 -0.000009441 0.000064598 0.000018172 0.000075928 0.000029208 -0.000014460 0.000025208 0.000014891 0.000030847 -0.000004840 -0.000002390 -0.000024477 -0.000031872 0.000014861 0.000049626 -0.000066040 -0.000058992 0.000036554 -0.000015405 0.000070364 0.000018095 -0.000013968 0.000033132 0.000038969 -0.000073400 0.000017562 0.000014855 0.000010671 0.000015672 -0.000037038 -0.000019862 -0.000016963 -0.000003637 -0.000020607 -0.000002024 -0.000032125 0.000049142 -0.000008872 -0.000002692 0.000000292 -0.000003358 0.000038620 -0.000004088 -0.000061329 0.000049654 -0.000000812 -0.000046102 0.000003519 -0.000004849 -0.000052198 -0.000038036 -0.000001476 -0.000031947 -0.000007263 0.000035651 0.000044260 0.000004330 0.000033429 -0.000035387 0.000008900 0.000048070 0.000029826 0.000022517 -0.000016792 0.000026242 -0.000034121 -0.000008281 0.000032321 -0.000016546 0.000001625 0.000008570 -0.000045860 136.1064 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000006986 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32662.inp" -scrdir="/scratch/" chk=000006986-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006986 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000062 0.089475 0.031978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.9031460167 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452248 0.000000 3.522087 1.559956 0.000000 3.572566 3.056284 2.560624 0.000000 4.127026 2.586372 1.546570 1.549570 0.000000 3.460573 1.571116 2.629464 3.872757 3.242601 0.000000 2.441743 2.597042 2.970257 1.559485 2.550273 3.246857 0.000000 1.261847 1.534712 2.501902 2.560828 2.942946 2.561767 1.528651 0.000000 4.872673 4.475539 3.938786 1.543139 2.566571 4.994091 2.553365 3.918137 0.000000 3.436941 2.562892 3.979349 4.923918 4.627156 1.548657 3.868151 3.010596 6.002920 0.000000 4.798446 2.577603 3.095464 4.927235 3.872718 1.547657 4.635229 3.935521 6.006468 2.536414 0.000000 2.536193 1.108388 2.191137 4.001143 3.526759 2.172932 3.503227 2.139656 5.484469 2.751101 2.817031 0.000000 3.507420 2.180611 1.109174 2.808342 2.173547 3.557676 3.338334 2.766639 4.243332 4.737568 4.035486 2.442260 0.000000 4.446368 2.196545 1.105195 3.522118 2.194668 2.837028 3.993993 3.469866 4.753681 4.270270 2.701378 2.563149 1.772162 0.000000 3.566953 3.426290 2.795578 1.111059 2.163413 4.565073 2.169294 2.826003 2.167264 5.567914 5.578749 4.159746 2.584827 3.792286 0.000000 4.615221 2.871676 2.193982 2.182780 1.109461 2.945671 2.846881 3.357289 2.775946 4.351558 3.474352 3.900793 3.098589 2.540238 3.082288 0.000000 5.066425 3.538471 2.184664 2.183710 1.107605 4.226443 3.509693 3.950516 2.809931 5.671824 4.605131 4.353374 2.499508 2.514039 2.481514 1.776275 0.000000 3.870244 2.196306 2.883637 3.467659 2.923729 1.109509 2.919545 2.799372 4.312153 2.168221 2.162438 3.087491 3.909137 3.184097 4.363084 2.330952 3.917618 0.000000 2.548515 3.521870 3.950769 2.212646 3.516762 4.213775 1.104290 2.154001 2.834508 4.575141 5.664714 4.280948 4.123342 5.016342 2.493021 3.872353 4.360583 3.909320 0.000000 3.116195 2.899210 3.414608 2.179386 2.842868 2.969809 1.110604 2.159224 2.741436 3.505161 4.366494 3.897522 4.054311 4.276392 3.078930 2.690469 3.849731 2.339529 1.789428 0.000000 5.264590 4.645149 4.256190 2.194522 2.835261 4.804475 2.828186 4.219684 1.107272 5.774750 5.768791 5.728487 4.802395 4.952024 3.096790 2.589407 3.190561 3.934906 3.229671 2.557678 0.000000 5.719154 5.118684 4.270114 2.199606 2.824901 5.704585 3.524686 4.749345 1.106007 6.859614 6.528302 6.087748 4.466526 4.949148 2.518620 3.116693 2.615763 5.051367 3.838133 3.775556 1.788499 0.000000 4.981373 5.105871 4.755939 2.201381 3.532493 5.687519 2.793818 4.242703 1.105835 6.501941 6.848755 6.061128 4.934451 5.669661 2.523899 3.801561 3.819453 5.032082 2.624693 3.062175 1.788118 1.787535 0.000000 3.535395 2.823299 4.280725 5.575345 5.222768 2.196057 4.551426 3.393065 6.800944 1.106620 2.800548 2.553129 4.876328 4.479199 6.061315 5.100791 6.219422 3.094989 5.207523 4.392778 6.689686 7.618786 7.290361 0.000000 4.484694 3.531845 4.813413 5.683048 5.313378 2.197800 4.657487 4.016698 6.596197 1.105652 2.769769 3.772186 5.673842 4.972551 6.440676 4.833534 6.330022 2.511276 5.358820 4.077337 6.198339 7.452819 7.118347 1.789095 0.000000 2.876203 2.818685 4.291731 4.704767 4.766469 2.216579 3.396596 2.655789 5.711029 1.104680 3.516261 3.103348 4.942589 4.822751 5.316309 4.576108 5.863950 2.542038 3.885065 3.044737 5.524011 6.669693 6.034807 1.780276 1.789239 0.000000 4.886205 2.795210 3.370783 5.525907 4.481523 2.198931 5.208838 4.231004 6.756953 2.853155 1.106942 2.584886 4.093018 2.875056 6.009857 4.302080 5.157161 3.091891 6.189232 5.112784 6.648199 7.254940 7.568336 2.669272 3.210990 3.866822 0.000000 5.572187 3.536844 4.139430 5.729883 4.726050 2.191101 5.334456 4.744573 6.659305 2.713420 1.105906 3.787591 5.118747 3.744798 6.485325 4.132581 5.458795 2.541354 6.331275 4.868234 6.260889 7.217136 7.488829 3.052571 2.483439 3.746923 1.786606 0.000000 5.316473 2.904110 2.829014 4.730370 3.431263 2.219166 4.792714 4.307297 5.710949 3.513818 1.104488 3.292297 3.800181 2.171098 5.377748 2.990827 3.951453 2.492880 5.882281 4.569353 5.482212 6.063682 6.662328 3.851118 3.756711 4.392085 1.789472 1.781907 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,5,3,7,6,4,2,8,1/E:(1,2)/CRV:10.3,11.1/rA:29O1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s2;s4;s1s2s7;s4;s6;s6;s2;s3;s3;s4;s5;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4828238 0.8000950 0.6519515 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= 5253 NPrTT= 25936 LenC2= 5080 LenP2D= 17753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.142989553648 -466.256531540131 -0.113541986482 -466.376351581210 -0.119820041079 -465.651631185589 0.724720395621 -466.369382090409 -0.717750904820 -466.455351920934 -0.085969830525 -466.455390763030 -0.000038842095 -466.455466425804 -0.000075662774 -466.455469380260 -0.000002954456 -466.455689672441 -0.000220292181 -466.455690043690 -0.000000371249 -466.455689943771 0.000000099919 -466.455690064635 -0.000000120864 -466.455690067119 -0.000000002484 -466.455690067246 -0.000000000127 -466.455690067254 -0.000000000008 -466.455690067 16 4.639324882672e+02 -2.405772092805e+03 8.144807684539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179138. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.19D+02 3.91D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 2.31D+01 7.94D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 2.23D-02 1.12D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 4.98D-06 1.80D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.78D-10 1.36D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 5.26D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.234 1.214 108.220 1.671 0.485 92.923 166.118 5.374 189.029 3.416 12.237 160.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.400S 2017-04-14T09:54:27.000+02:00 -18.74687 -9.97837 -9.91262 -9.91142 -9.90505 -9.89985 -9.89906 -9.89753 -9.88812 -9.88640 -9.88067 -0.94078 -0.76504 -0.72799 -0.67944 -0.65585 -0.61711 -0.61281 -0.55198 -0.52119 -0.51217 -0.46664 -0.43403 -0.40812 -0.40200 -0.39263 -0.38690 -0.38041 -0.35928 -0.34735 -0.34284 -0.33701 -0.33168 -0.33123 -0.32727 -0.30619 -0.29845 -0.29635 -0.28744 -0.27735 -0.27108 -0.26725 -0.18675 -0.05927 0.07080 0.07969 0.08644 0.09969 0.10566 0.11579 0.12082 0.12504 0.13104 0.14021 0.14517 0.14857 0.15733 0.16123 0.16791 0.17103 0.17808 0.17930 0.18681 0.19919 0.20117 0.20719 0.21289 0.22356 0.22481 0.23656 0.25121 0.25361 0.26658 0.27152 0.28720 0.29442 0.31035 0.31896 0.32153 0.33946 0.34212 0.34978 0.35638 0.37797 0.38511 0.39522 0.41439 0.42490 0.43942 0.44214 0.44908 0.46467 0.48350 0.49618 0.51515 0.53478 0.54681 0.55863 0.59320 0.59851 0.65381 0.67290 0.71970 0.76888 0.78245 0.84139 0.85751 0.87369 0.89912 0.95002 0.96553 0.97513 0.98621 1.00527 1.03559 1.05288 1.06124 1.06369 1.08353 1.11221 1.12338 1.13744 1.14421 1.16137 1.16690 1.17761 1.19768 1.23201 1.26883 1.27365 1.32455 1.37437 1.43505 1.48161 1.70531 22.41647 22.53443 22.57168 22.61158 22.64638 22.65000 22.65577 22.66810 22.67144 22.69114 41.55926 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 O 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 -0.193713 -0.123764 -0.477870 -0.017334 -0.434646 -0.090902 -0.534079 0.116714 -0.727632 -0.713323 -0.726826 0.238860 0.213560 0.216793 0.216080 0.196939 0.209700 0.213271 0.240475 0.219355 0.207337 0.219106 0.220405 0.213881 0.208949 0.236945 0.215020 0.217106 0.219591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.193713 0.115096 -0.047517 0.198746 -0.028006 0.122370 -0.074248 0.116714 -0.080784 -0.053549 -0.075108 0.00000 -2.72693415e-01 -1.28462406e+00 -4.48398512e-01 1.18233674e+02 1.21389173e+00 1.08219957e+02 1.67113244e+00 4.85422671e-01 9.29231091e+01 -13.8345 0.0006 0.0008 0.0010 14.5103 17.9832 40.0801 69.4597 98.1415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4015 68.9496 98.0955 155.5846 194.0817 202.6705 213.4335 220.7864 277.0450 322.9775 332.1478 349.8297 391.1137 419.9386 434.6367 462.0723 511.0413 566.3018 662.1094 762.2987 795.7103 826.1075 873.4242 880.5566 914.1176 920.9960 943.7598 955.8020 964.2070 972.9894 1022.6590 1074.2666 1084.9730 1094.4853 1121.4964 1138.6256 1163.8863 1167.4061 1204.2445 1228.8530 1256.3742 1265.1599 1271.3691 1282.8602 1308.9592 1313.8796 1327.1430 1327.7489 1349.5103 1351.3395 1381.0124 1385.1869 1399.3815 1444.8712 1463.0467 1465.6675 1467.0181 1474.0745 1474.9421 1476.2107 1481.3606 1496.9434 1623.2815 2956.7387 2967.3492 2967.6012 2968.4829 2973.0298 2976.3461 2977.8194 2980.3094 3004.5326 3032.0277 3045.7550 3060.9122 3064.1325 3066.1957 3070.2822 3071.9401 3075.9050 3079.0247 2.4430 3.5190 4.2547 2.3930 1.1165 2.8608 1.1079 1.1172 2.6763 2.0692 2.7612 2.6474 2.3057 2.1976 2.7614 2.7604 3.0745 2.9758 3.6096 1.9986 2.4320 2.4933 1.8988 2.2620 1.3505 1.5258 1.6573 1.4237 1.7497 1.6277 1.5496 1.6141 1.9607 1.9527 2.0640 2.4763 1.9305 1.8276 1.7445 1.5960 1.6287 1.6085 1.3039 1.3359 1.3171 1.4028 1.3375 1.3703 1.4102 1.6253 1.2061 1.2099 1.2045 1.0908 1.0619 1.0562 1.0784 1.0556 1.0562 1.0464 1.0547 1.0573 9.1618 1.0752 1.0649 1.0670 1.0509 1.0362 1.0394 1.0608 1.0687 1.0848 1.0982 1.0988 1.0977 1.0995 1.0982 1.0991 1.0987 1.0996 1.0985 0.0009 0.0099 0.0241 0.0341 0.0248 0.0692 0.0297 0.0321 0.1210 0.1272 0.1795 0.1909 0.2078 0.2283 0.3074 0.3473 0.4731 0.5623 0.9323 0.6843 0.9073 1.0025 0.8534 1.0334 0.6649 0.7625 0.8697 0.7663 0.9584 0.9079 0.9549 1.0975 1.3599 1.3782 1.5295 1.8915 1.5408 1.4675 1.4906 1.4199 1.5147 1.5169 1.2418 1.2953 1.3296 1.4268 1.3880 1.4233 1.5132 1.7487 1.3553 1.3678 1.3897 1.3417 1.3392 1.3369 1.3674 1.3514 1.3538 1.3435 1.3636 1.3959 14.2239 5.5380 5.5244 5.5366 5.4561 5.3965 5.4251 5.5420 5.5926 5.7696 5.9486 6.0055 6.0596 6.0824 6.0831 6.1045 6.1090 6.1294 6.1357 0.1814 0.8154 3.0303 0.1791 0.0971 0.2812 0.0724 0.0012 1.1883 0.8152 0.8798 0.1943 0.0045 0.2078 3.4313 0.0264 10.9039 0.5511 0.6740 5.2687 1.5194 3.0592 9.2563 2.2941 0.4965 6.1478 2.2676 0.7180 15.1798 3.0561 6.6152 6.1612 4.5794 1.7528 14.2794 1.0865 1.0264 13.7972 8.0473 12.1832 31.1208 16.0248 6.8980 2.8520 1.4208 2.8609 6.6896 6.8548 2.7024 7.0111 17.6538 11.4269 18.4830 11.0173 10.2647 1.5630 4.5219 18.2694 13.3327 15.3711 8.2488 5.7902 163.1264 1.1484 16.3436 27.0180 10.3434 29.4577 33.0155 53.2257 13.4492 42.4119 48.9342 39.1925 11.9368 4.4616 62.4330 40.1227 61.8960 46.5425 48.5946 8 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 -0.02 0.05 -0.07 0.00 0.05 -0.01 0.03 0.04 0.01 0.00 -0.04 0.02 0.04 -0.01 0.01 0.00 0.06 -0.02 -0.04 -0.01 0.01 -0.02 0.03 -0.02 0.01 -0.08 0.02 0.16 0.00 0.15 -0.17 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