Gaussian 09 GINC-KIMIK2035 CBGUSER 000135715 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 413.1455699999998 0 1 AuxInfo=1/0/N:22,19,15,14,20,17,18,21,11,9,8,10,16,13,7,12,1,6,3,4,5,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:32ISOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s2s12;s8;s9;s1s12;s13s14;s10;s11;s15s16;s6s18;s19s21;s14;s15;s17;s18;s19;s20;s22;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4277.inp" -scrdir="/scratch/" chk=000135715.chk nprocshared=4 mem=7GB #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 000135715 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 32 127 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 16 3 4 5 13 32 21 30 31 8 9 12 10 14 11 15 11 18 19 13 16 17 17 23 20 24 20 25 21 26 22 27 28 22 29 2.1149 1.6333 1.4536 1.4527 1.7528 0.9861 1.4135 1.0113 1.0113 1.3881 1.3879 1.3932 1.4563 1.3825 1.4564 1.3824 1.4249 1.3817 1.3817 1.4086 1.4086 1.4117 1.4063 1.085 1.4064 1.085 1.4118 1.0863 1.3979 1.0853 1.3979 1.0844 1.0889 1.4084 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 21 21 30 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 7 7 13 2 2 12 8 8 17 9 9 20 1 1 12 13 13 14 10 10 21 11 11 22 15 15 16 6 6 18 19 19 21 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 13 5 13 13 32 30 31 31 9 12 12 10 14 14 11 15 15 11 18 18 10 19 19 13 16 16 12 17 17 17 23 23 20 24 24 12 20 20 14 25 25 21 26 26 22 27 27 16 28 28 18 22 22 21 29 29 107.1395 108.2709 105.0007 120.93 107.7414 106.7002 115.4136 119.9922 119.9919 120.0144 110.342 124.825 124.8329 107.7828 119.1394 133.0778 107.7827 119.1423 133.075 107.0459 131.8045 121.1495 107.0466 131.7964 121.157 115.8306 115.8254 128.344 126.9551 112.7872 120.2577 118.3905 121.4536 120.1558 118.3885 121.4833 120.1282 128.1699 111.5788 120.2513 121.5567 122.8389 115.6036 117.7018 121.1066 121.1916 117.7015 121.7859 120.5126 121.5596 117.0194 121.421 119.5075 119.3417 121.1507 121.1394 118.8178 120.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 13 3 3 4 4 5 5 30 30 31 31 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 8 8 18 18 8 8 11 11 9 9 10 10 7 7 16 16 7 7 13 13 2 2 12 12 8 8 23 23 9 9 24 24 1 1 12 12 10 10 26 26 11 11 27 27 6 6 18 18 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 18 18 18 18 19 19 19 19 21 21 21 21 3 3 3 13 13 13 13 13 13 21 21 21 21 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 32 32 32 12 17 12 17 12 17 18 22 18 22 10 14 10 14 11 15 11 15 13 16 13 16 11 18 11 18 17 23 17 23 10 19 10 19 20 24 20 24 9 19 9 19 21 26 21 26 22 27 22 27 2 17 2 17 1 20 1 20 14 25 14 25 13 25 13 25 16 28 16 28 15 28 15 28 6 22 6 22 21 29 21 29 19 29 19 29 -52.8383 175.2293 61.5408 70.0629 -109.998 -175.9794 3.9596 -44.7248 135.2143 0.2678 -179.8188 179.8109 -0.2757 0.0098 -179.9889 -179.9913 0.01 -0.008 179.9856 179.9931 -0.0133 0.0167 179.9998 -179.9845 -0.0015 -0.0076 179.9943 179.9907 -0.0073 -0.024 179.9208 179.9778 -0.0774 0.003 -179.9819 -179.9894 0.0257 0.0178 -179.9922 -179.9905 -0.0006 0.0028 179.9897 -179.9989 -0.012 -179.9957 -0.022 0.0064 179.9802 179.9892 -0.0013 0.0061 -179.9844 179.9062 -0.0288 -0.0744 179.9906 -179.9928 0.011 -0.0123 179.9915 -179.9278 0.4133 0.0158 -179.643 0.0116 179.6937 -179.9339 -0.2518 -0.0087 179.9943 -179.9987 0.0042 179.997 -0.0061 -0.0062 179.9908 179.9162 0.0045 -0.0575 -179.9693 0.0048 -179.9838 179.9955 0.0068 -179.9223 0.0662 -0.0104 179.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 12090 NPrTT= 61551 LenC2= 10512 LenP2D= 34063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 7.05D-05 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00531 0.01511 0.01513 0.01628 0.01728 0.01758 0.01900 0.01908 0.01947 0.01966 0.01971 0.01978 0.02017 0.02036 0.02055 0.02076 0.02109 0.02162 0.02176 0.02186 0.02224 0.02236 0.02239 0.02257 0.02814 0.04281 0.07973 0.08494 0.10892 0.11525 0.13640 0.15812 0.15984 0.15999 0.16000 0.16000 0.16001 0.16004 0.16013 0.16068 0.17284 0.18781 0.21797 0.22507 0.22636 0.22994 0.23576 0.24098 0.24602 0.24706 0.24879 0.25000 0.25017 0.25107 0.26598 0.31858 0.34866 0.34945 0.35061 0.35227 0.35369 0.35395 0.35439 0.35536 0.36844 0.37338 0.38295 0.39674 0.41641 0.42613 0.42802 0.42970 0.43115 0.43635 0.44201 0.45480 0.45562 0.45739 0.45754 0.45785 0.46968 0.47662 0.47717 0.47955 0.50005 0.50923 0.53455 0.85653 0.92933 RFO step: Lambda=-7.13997582D-08. 1 2 0.00070630 0.00000076 0.00000078 0.00000030 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 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 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 4.07172 3.50019 3.06035 3.05089 3.62038 1.89193 2.63316 1.91969 1.91967 2.72315 2.71933 2.72388 2.79752 2.62915 2.78440 2.63344 2.71323 2.64717 2.66014 2.73559 2.74906 2.64675 2.69081 2.06719 2.69481 2.06795 2.66340 2.07029 2.70421 2.07219 2.66689 2.07017 2.06687 2.70086 2.07206 1.87115 1.93869 1.67916 2.04214 1.88617 2.00835 1.87535 2.11196 2.10954 2.06168 1.90416 2.19011 2.18890 1.87456 2.08580 2.32282 1.87786 2.06732 2.33800 1.88137 2.27915 2.12266 1.88682 2.31208 2.08428 1.94377 1.98660 2.35280 2.22575 1.89230 2.16501 2.05431 2.14090 2.08797 2.06234 2.13901 2.08183 2.22033 1.96144 2.10140 2.12729 2.06465 2.09125 2.07468 2.11759 2.09092 2.08647 2.11355 2.08316 2.15977 2.05938 2.06403 2.09833 2.10098 2.08388 2.11440 2.09054 2.07824 1.55052 -0.70033 -2.79325 1.16479 -1.99331 3.09160 -0.06651 -0.87310 2.25198 0.00106 -3.14048 -3.14158 0.00007 0.00260 -3.13551 3.13822 0.00011 -0.00315 3.13691 -3.13877 0.00128 0.00848 -3.12947 -3.14004 0.00520 -0.00102 3.14145 3.13642 -0.00429 -0.00398 3.13634 -3.14103 -0.00070 0.00248 -3.14086 -3.13723 0.00262 -0.00568 3.13990 3.13387 -0.00373 -0.00089 -3.14101 3.13991 -0.00020 3.14063 -0.00062 0.00003 -3.14122 -3.13946 0.00166 0.00023 3.14135 3.10851 -0.01418 -0.03778 3.12272 3.12899 -0.00725 -0.00782 3.13912 -3.11412 0.03157 0.01167 -3.12582 -0.00156 3.13587 3.14126 -0.00450 0.00358 -3.13634 3.14131 0.00139 -3.13366 0.00626 0.00333 -3.13994 -3.14142 0.00012 -0.00016 3.14138 -0.00008 3.14127 -3.14121 0.00015 3.14145 0.00008 -0.00009 -3.14145 0.00002 0.00005 -0.00003 -0.00006 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00009 0.00006 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00015 0.00015 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00010 -0.00004 0.00000 -0.00001 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0.00004 0.00020 0.00014 0.00013 0.00007 -0.00007 -0.00004 0.00002 0.00005 -0.00017 -0.00010 -0.00009 -0.00002 -0.00063 -0.00019 -0.00106 -0.00062 -0.00071 -0.00033 -0.00027 0.00012 0.00055 0.00023 0.00018 -0.00014 0.00004 0.00036 -0.00008 0.00025 0.00014 0.00027 -0.00007 0.00006 0.00044 0.00032 0.00011 -0.00002 0.00002 -0.00009 -0.00001 -0.00013 0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00005 0.00008 0.00007 4.07189 3.50032 3.06043 3.05095 3.62039 1.89192 2.63318 1.91968 1.91966 2.72304 2.71928 2.72394 2.79752 2.62920 2.78444 2.63343 2.71326 2.64716 2.66011 2.73554 2.74907 2.64679 2.69073 2.06719 2.69482 2.06794 2.66344 2.07029 2.70421 2.07219 2.66692 2.07017 2.06686 2.70083 2.07206 1.87119 1.93828 1.67971 2.04242 1.88598 2.00813 1.87507 2.11194 2.10952 2.06172 1.90420 2.19009 2.18888 1.87458 2.08581 2.32278 1.87784 2.06736 2.33798 1.88135 2.27921 2.12263 1.88680 2.31208 2.08431 1.94380 1.98659 2.35279 2.22579 1.89228 2.16498 2.05432 2.14086 2.08801 2.06233 2.13898 2.08187 2.22048 1.96129 2.10141 2.12729 2.06462 2.09127 2.07468 2.11759 2.09091 2.08647 2.11356 2.08316 2.15976 2.05935 2.06407 2.09830 2.10099 2.08390 2.11439 2.09053 2.07826 1.55351 -0.69744 -2.79025 1.16560 -1.99289 3.09261 -0.06587 -0.87206 2.25264 0.00092 -3.14050 3.14159 0.00017 0.00280 -3.13530 3.13842 0.00032 -0.00322 3.13680 -3.13885 0.00117 0.00848 -3.12914 -3.14004 0.00553 -0.00127 3.14128 3.13616 -0.00447 -0.00420 3.13625 -3.14124 -0.00079 0.00240 -3.14087 -3.13728 0.00264 -0.00583 3.13997 3.13369 -0.00370 -0.00069 -3.14086 3.14005 -0.00013 3.14056 -0.00066 0.00004 -3.14117 -3.13963 0.00156 0.00014 3.14132 3.10789 -0.01436 -0.03884 3.12210 3.12828 -0.00757 -0.00809 3.13924 -3.11358 0.03180 0.01185 -3.12596 -0.00152 3.13623 3.14118 -0.00425 0.00372 -3.13608 3.14125 0.00145 -3.13321 0.00658 0.00344 -3.13996 -3.14139 0.00003 -0.00017 3.14125 -0.00007 3.14130 -3.14126 0.00011 3.14141 0.00004 -0.00001 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.004476 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193883e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 16 3 4 5 13 32 21 30 31 8 9 12 10 14 11 15 11 18 19 13 16 17 17 23 20 24 20 25 21 26 22 27 28 22 29 2.1547 1.8522 1.6195 1.6145 1.9158 1.0012 1.3934 1.0159 1.0158 1.441 1.439 1.4414 1.4804 1.3913 1.4734 1.3936 1.4358 1.4008 1.4077 1.4476 1.4547 1.4006 1.4239 1.0939 1.426 1.0943 1.4094 1.0956 1.431 1.0966 1.4113 1.0955 1.0937 1.4292 1.0965 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 21 21 30 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 7 7 13 2 2 12 8 8 17 9 9 20 1 1 12 13 13 14 10 10 21 11 11 22 15 15 16 6 6 18 19 19 21 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 13 5 13 13 32 30 31 31 9 12 12 10 14 14 11 15 15 11 18 18 10 19 19 13 16 16 12 17 17 17 23 23 20 24 24 12 20 20 14 25 25 21 26 26 22 27 27 16 28 28 18 22 22 21 29 29 107.2088 111.0788 96.2089 117.0061 108.0697 115.0702 107.4496 121.0067 120.868 118.1254 109.1003 125.4841 125.4145 107.4045 119.5074 133.0877 107.5932 118.449 133.9577 107.7947 130.5858 121.6194 108.1068 132.4726 119.4205 111.3699 113.8239 134.8057 127.5262 108.4208 124.0459 117.7034 122.6645 119.6321 118.1634 122.556 119.2801 127.2158 112.3821 120.4015 121.8845 118.2955 119.8196 118.8703 121.329 119.8007 119.5461 121.0974 119.3565 123.7459 117.9937 118.2604 120.2253 120.3774 119.3973 121.1464 119.7792 119.0744 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 13 3 3 4 4 5 5 30 30 31 31 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 8 8 18 18 8 8 11 11 9 9 10 10 7 7 16 16 7 7 13 13 2 2 12 12 8 8 23 23 9 9 24 24 1 1 12 12 10 10 26 26 11 11 27 27 6 6 18 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 18 18 18 18 19 19 19 19 21 21 21 3 3 3 13 13 13 13 13 13 21 21 21 21 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 32 32 32 12 17 12 17 12 17 18 22 18 22 10 14 10 14 11 15 11 15 13 16 13 16 11 18 11 18 17 23 17 23 10 19 10 19 20 24 20 24 9 19 9 19 21 26 21 26 22 27 22 27 2 17 2 17 1 20 1 20 14 25 14 25 13 25 13 25 16 28 16 28 15 28 15 28 6 22 6 22 21 29 21 29 19 29 19 88.8384 -40.1258 -160.0417 66.7377 -114.2083 177.1354 -3.8106 -50.0248 129.0292 0.0605 -179.9363 180.0007 0.0039 0.1488 -179.6517 179.8067 0.0062 -0.1803 179.7315 -179.8384 0.0733 0.4859 -179.3054 -179.9108 0.2979 -0.0586 179.9921 179.7036 -0.2456 -0.2282 179.6993 -179.9676 -0.0401 0.1422 -179.9578 -179.7501 0.15 -0.3257 179.9028 179.5575 -0.214 -0.0511 -179.9664 179.9037 -0.0117 179.9448 -0.0356 0.0015 -179.9788 -179.8778 0.095 0.0131 179.9859 178.1046 -0.8122 -2.1644 178.9187 179.2779 -0.4153 -0.4482 179.8586 -178.4262 1.8089 0.6684 -179.0966 -0.0895 179.672 179.9807 -0.2578 0.2049 -179.6993 179.984 0.0799 -179.5453 0.3586 0.1905 -179.9056 -179.99 0.0069 -0.0093 179.9875 -0.0049 179.9818 -179.9781 0.0085 179.9915 0.0048 -0.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 413.1455699999998 AuxInfo=1/0/N:22,19,15,14,20,17,18,21,11,9,8,10,16,13,7,12,1,6,3,4,5,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:32ISOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s2s12;s8;s9;s1s12;s13s14;s10;s11;s15s16;s6s18;s19s21;s14;s15;s17;s18;s19;s20;s22;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.344062 0.000000 3.241817 1.633261 0.000000 4.771104 1.453630 2.485941 0.000000 2.639941 1.452656 2.503077 2.528628 0.000000 10.349446 9.524989 10.155013 9.830571 10.191692 0.000000 4.421168 4.058035 4.644684 4.945795 4.493488 5.962009 0.000000 5.643623 4.543421 5.252827 5.061536 5.228959 5.009928 1.388075 0.000000 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2.661951 6.418977 7.366716 8.824260 3.702611 4.765513 9.531527 2.455721 1.742649 0.000000 3.539619 2.354822 1.001167 3.189128 2.907057 11.260418 5.612744 6.302534 6.703875 7.680127 7.880725 4.294853 3.677931 5.883792 6.718702 4.362098 4.604027 8.847290 9.216995 5.649966 10.071494 10.217293 6.682251 7.692855 4.581591 8.954351 9.600958 6.023992 11.246776 11.351435 12.135892 0.000000 0.3800645 0.1094335 0.0869495 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 240 241 241 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12090 NPrTT= 61551 LenC2= 10386 LenP2D= 33361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 8.77D-05 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 240 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1303.51182739753 -1303.42464140998 0.087185987550 -1303.89070000267 -0.466058592695 -1304.03698211815 -0.146282115480 -1304.11837313197 -0.081391013817 -1304.12831859509 -0.009945463116 -1304.13095787540 -0.002639280316 -1304.13124208383 -0.000284208432 -1304.13129206262 -0.000049978788 -1304.13129875090 -0.000006688281 -1304.13129950585 -0.000000754949 -1304.13129964700 -0.000000141152 -1304.13129966049 -0.000000013486 -1304.13129966201 -0.000000001524 -1304.13129966238 -0.000000000364 -1304.13129966242 -0.000000000041 -1304.13129966242 0.000000000000 -1304.13129966246 -0.000000000038 -1304.13129966 18 1.293507958744e+03 -6.724809050913e+03 2.291751171689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418355. IVT= 207605 IEndB= 207605 NGot= 939524096 MDV= 454918117 LenX= 454918117 LenY= 454855675 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.77988450e+00 5.05838090e-01 -1.08725900e+00 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 53 16 8 8 8 7 6 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 0.007689355 -0.038931340 -0.011030188 -0.075309857 -0.016537002 -0.026758266 0.029343028 -0.033084495 -0.075533237 0.035644524 0.168766889 0.011109589 0.072003916 -0.080889953 0.113241188 0.013807720 -0.009267975 -0.000173581 0.011863820 -0.003314080 0.000636657 -0.011513028 0.032111907 0.000073150 -0.019311850 -0.025099781 -0.000461951 -0.000866478 -0.003951579 -0.000085113 0.012347038 -0.001029806 0.000099403 0.021540838 -0.002616661 0.001704192 -0.044959628 0.033008050 -0.008613314 -0.007797030 0.003296976 0.000504876 -0.008631247 -0.005420128 -0.000213842 0.006849540 -0.038321347 0.000213921 0.000626816 -0.000863274 -0.001387594 0.010448339 0.010952229 0.000115868 -0.007488261 -0.002796835 -0.000149520 0.003527631 0.001818494 -0.000234780 -0.038238607 0.014078702 0.000011624 -0.007652095 -0.010517851 -0.000225137 -0.002014410 0.006238534 0.000219699 -0.002944473 -0.006149477 -0.000006110 0.010453071 0.000072857 0.000716071 -0.001193599 0.007317544 0.000109549 -0.001046503 -0.006809220 -0.000052010 0.005654913 -0.000690215 0.000189994 -0.006201849 -0.000224337 -0.000025368 -0.002285972 0.003581659 0.000076135 -0.004011056 0.000622669 0.000017513 -0.000334606 0.004648847 -0.004089417 0.168766889 0.029074052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.23668173464 -1304.23670418137 -0.000022446729 -1304.23669749121 0.000006690158 -1304.23670466938 -0.000007178173 -1304.23670485021 -0.000000180827 -1304.23670488235 -0.000000032145 -1304.23670489798 -0.000000015630 -1304.23670489934 -0.000000001357 -1304.23670489939 -0.000000000050 -1304.23670489943 -0.000000000044 -1304.23670489942 0.000000000015 -1304.23670490 11 1.290909960481e+03 -6.586609346240e+03 2.224712801565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418355. IVT= 207605 IEndB= 207605 NGot= 939524096 MDV= 454918117 LenX= 454918117 LenY= 454855675 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= 31125 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -88.316549 -18.799175 -18.780167 -18.776799 -14.028567 -9.979302 -9.972773 -9.972646 -9.967702 -9.942368 -9.941668 -9.937753 -9.933748 -9.933297 -9.932686 -9.930275 -9.929771 -9.923594 -9.922585 -9.919065 -9.918434 -7.906602 -5.926150 -5.925444 -5.923718 -0.999739 -0.916046 -0.893751 -0.861775 -0.843154 -0.795584 -0.781175 -0.747853 -0.712406 -0.707275 -0.690339 -0.676042 -0.641039 -0.631613 -0.600638 -0.592610 -0.565900 -0.558505 -0.530019 -0.497092 -0.495119 -0.487946 -0.481647 -0.469101 -0.463507 -0.437874 -0.426126 -0.421385 -0.411527 -0.402839 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.03764 0.96071 0.73607 1.02918 1.06021 0.35129 0.76558 0.84329 0.01372 0.03450 0.03170 0.74108 1.22731 0.97848 1.00458 1.15676 0.57441 1.79813 1.79641 1.79485 0.20930 0.20846 0.20978 0.70955 0.69793 0.66438 0.51534 0.31773 0.42856 1.13265 0.85919 0.96536 0.95936 1.05978 1.28777 0.99111 0.34494 0.54042 0.41067 1.13287 0.85884 0.98385 1.00786 1.22616 0.82066 1.21521 0.49325 0.27802 0.48869 1.13290 0.85885 0.98478 1.01513 1.12513 1.14823 0.97994 0.44016 0.43593 0.36152 1.15902 0.83141 0.81085 0.75986 0.96048 0.97300 1.22190 0.20082 0.21893 0.56293 1.17428 0.81364 0.74411 0.52672 0.90432 0.91913 0.80170 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1.17442 0.81401 0.76084 0.48170 0.91035 0.93771 0.75310 -0.10109 0.14148 0.22130 1.17444 0.81406 0.76861 0.30974 0.86443 0.91285 0.77480 -0.13234 -0.22837 0.18221 1.17432 0.81414 0.74377 0.54746 0.92919 0.89001 0.81115 0.19283 0.07931 0.26942 0.51416 0.22090 0.51469 0.22547 0.50256 0.18972 0.51506 0.24133 0.51617 0.23471 0.51343 0.24240 0.51449 0.26270 0.49470 0.19287 0.49455 0.19270 0.47403 0.14215 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 I S O O O N C 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 0.136110 0.966952 -0.551259 -0.505420 -0.482566 -0.699208 -0.561198 0.308946 0.377968 0.248122 0.216510 0.848376 -0.304373 -0.452959 -0.468426 -0.606499 -0.250257 -0.633358 -0.402792 -0.093834 0.559553 -0.451606 0.264945 0.259833 0.307721 0.243608 0.249115 0.244170 0.222814 0.312436 0.312758 0.383817 0.00000 -3.56500452e+00 -2.76444146e-01 -4.07831383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0613 -0.7027 -1.0366 9.1475 -124.3070 -135.7346 -159.6719 -18.7885 -9.4838 1.0274 15.5975 4.1699 -19.7674 -18.7885 -9.4838 1.0274 -510.8562 30.9223 17.1153 -168.4635 12.1738 -57.3955 -78.3724 20.2761 6.0889 -2.2547 -7742.9323 -2672.5887 -346.3042 -369.2402 -351.8849 8.6906 -20.3713 57.1087 -31.3233 -2037.2465 -1833.9176 -569.7917 -17.2215 20.5317 86.5472 0 -1304.2367049 4.863E-9 2.47E-5 11.596342,3.1002235,-14.6965655,-13.9687783,-7.0509468,0.7638575 C01 [X(C16H10I1N1O3S1)] -3.5650045 -0.2764441 -0.4078314 @ 0.000023005 -0.000000626 -0.000004550 0.000066741 0.000064965 0.000116631 0.000041524 -0.000016297 -0.000053823 -0.000048959 -0.000019663 -0.000016432 -0.000033033 -0.000000741 -0.000077042 -0.000010063 -0.000004965 -0.000003872 -0.000038085 0.000013337 -0.000001926 0.000010299 -0.000029978 -0.000018701 0.000021932 -0.000005682 0.000033068 0.000000045 0.000011633 0.000030149 -0.000013022 -0.000008015 -0.000032542 0.000018137 0.000004599 0.000034186 -0.000055341 0.000028648 0.000012352 0.000018461 0.000011836 0.000003236 0.000003990 -0.000000068 0.000001479 -0.000001087 0.000035466 -0.000023340 -0.000022442 0.000001628 -0.000044922 0.000001563 -0.000007978 0.000006029 0.000019140 -0.000011578 -0.000011818 0.000008454 -0.000011142 0.000006704 -0.000000760 -0.000024526 0.000008827 -0.000007879 0.000002771 0.000002110 -0.000009346 -0.000000485 -0.000005109 0.000007267 -0.000000486 0.000001126 0.000000944 0.000005140 0.000014402 -0.000007558 -0.000006289 -0.000003297 0.000005707 -0.000006532 0.000005951 0.000006406 0.000005128 0.000003249 0.000004142 -0.000012912 0.000004258 -0.000004107 -0.000013178 0.000001076 -0.000001726 -0.000015503 0.000003099 -0.000004348 0.000011494 0.000009440 413.1455699999998 AuxInfo=1/0/N:22,19,15,14,20,17,18,21,11,9,8,10,16,13,7,12,1,6,3,4,5,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:32ISOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s2s12;s8;s9;s1s12;s13s14;s10;s11;s15s16;s6s18;s19s21;s14;s15;s17;s18;s19;s20;s22;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000135715 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10INO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 413.1455699999998 0 1 AuxInfo=1/0/N:22,19,15,14,20,17,18,21,11,9,8,10,16,13,7,12,1,6,3,4,5,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:32ISOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s2s12;s8;s9;s1s12;s13s14;s10;s11;s15s16;s6s18;s19s21;s14;s15;s17;s18;s19;s20;s22;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5789.inp" -scrdir="/scratch/" chk=000135715-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 000135715 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 32 127 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000059 0.065778 0.018416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.7498832036 249 575 249 80 80 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 32 32 32 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 0 413.1455699999998 AuxInfo=1/0/N:22,19,15,14,20,17,18,21,11,9,8,10,16,13,7,12,1,6,3,4,5,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:32ISOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s2s12;s8;s9;s1s12;s13s14;s10;s11;s15s16;s6s18;s19s21;s14;s15;s17;s18;s19;s20;s22;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725587 0.000000 3.441516 1.852219 0.000000 5.333294 1.619469 2.797908 0.000000 3.305364 1.614460 2.861494 2.757469 0.000000 10.530480 9.708293 10.270519 9.971781 10.655282 0.000000 4.512687 4.248014 4.713254 5.212927 4.986910 6.059671 0.000000 5.799592 4.698837 5.340223 5.245037 5.660601 5.059001 1.441027 0.000000 5.002290 5.557033 5.851964 6.625334 6.126620 5.684807 1.439006 2.346143 0.000000 6.857960 6.163963 6.714022 6.713521 7.057234 3.714523 2.354631 1.480382 2.355306 0.000000 6.457411 6.581875 6.965713 7.418767 7.286625 4.237985 2.350217 2.356296 1.473443 1.435778 0.000000 3.248139 3.024008 3.467908 4.255415 3.663541 7.468233 1.441417 2.562360 2.559762 3.753716 3.748202 0.000000 3.840352 1.915824 2.805115 2.866664 2.982963 7.858427 2.386198 2.810848 3.769660 4.260158 4.687328 1.447613 0.000000 6.107940 4.094702 4.931118 4.249050 5.241816 5.729879 2.446874 1.391288 3.654208 2.634608 3.730132 2.963230 2.469020 0.000000 4.385533 5.896175 5.994518 7.193908 6.211258 6.853602 2.433787 3.649643 1.393555 3.733792 2.638857 2.938581 4.361037 4.858122 0.000000 2.154660 3.672526 3.750133 5.165598 3.857300 8.384796 2.426508 3.805501 2.867279 4.736831 4.308897 1.454742 2.679541 4.400140 2.500603 0.000000 5.240737 2.707006 3.702726 2.870051 3.950756 7.144228 2.763027 2.409396 4.186837 3.856873 4.692566 2.515455 1.400601 1.423912 5.118501 3.926172 0.000000 8.242568 7.262185 7.863282 7.589330 8.227945 2.448857 3.730441 2.617660 3.692217 1.400822 2.476423 5.090344 5.410035 3.342494 5.031689 6.132181 4.734204 0.000000 7.595420 7.982276 8.311703 8.822014 8.641537 3.742882 3.739188 3.688040 2.636984 2.455331 1.407685 5.102139 6.092992 5.016045 3.391452 5.489051 6.069480 2.861863 0.000000 2.990271 5.074617 5.055970 6.537430 5.195283 8.096421 2.752155 4.180123 2.418985 4.696752 3.862211 2.485535 3.897927 5.119138 1.426032 1.409412 4.975549 6.076178 4.782219 0.000000 9.171894 8.568231 9.092445 8.984049 9.464427 1.393406 4.738898 3.870952 4.293538 2.438406 2.844657 6.167054 6.679576 4.749555 5.464919 7.020785 6.117724 1.431006 2.474036 6.703369 0.000000 8.869676 8.864267 9.271265 9.512748 9.628272 2.449176 4.724017 4.267795 3.867561 2.808979 2.435674 6.153300 6.949108 5.420368 4.775007 6.731014 6.664220 2.469482 1.411257 6.139874 1.429232 0.000000 7.176488 4.871611 5.743489 4.700883 6.066003 5.411991 3.460430 2.185216 4.531337 2.997251 4.314959 4.056410 3.448896 1.093912 5.814815 5.493845 2.182761 3.235436 5.452044 6.178732 4.660011 5.584942 0.000000 5.146150 6.970940 7.002988 8.286636 7.218069 6.994566 3.450136 4.532421 2.186497 4.324878 3.008369 4.031707 5.455161 5.818151 1.094310 3.471638 6.179920 5.484768 3.300563 2.181175 5.646959 4.707685 6.717497 0.000000 5.844835 2.665805 3.780199 2.192170 3.987204 7.835155 3.858093 3.406349 5.282051 4.793250 5.736950 3.483973 2.148630 2.186141 6.196432 4.820072 1.095552 5.503380 7.093146 5.968862 6.923021 7.595431 2.509563 7.264943 0.000000 8.735946 7.278608 7.968847 7.368323 8.335708 2.689294 4.275669 2.940084 4.535390 2.182225 3.475810 5.502406 5.538663 3.193576 5.915976 6.699762 4.614347 1.096555 3.958401 6.834553 2.193154 3.463362 2.732698 6.466386 5.198873 0.000000 7.641695 8.516623 8.745932 9.496685 9.055190 4.616904 4.298207 4.540957 2.972147 3.459208 2.185095 5.531869 6.683943 5.913740 3.267163 5.640564 6.846354 3.957227 1.095488 4.691205 3.459288 2.169696 6.444367 2.826301 7.906255 5.053726 0.000000 2.934089 5.746422 5.576124 7.289023 5.660960 9.011995 3.845891 5.272441 3.400036 5.729654 4.780764 3.466108 4.814134 6.200564 2.166565 2.154640 5.980556 7.089985 5.532429 1.093738 7.620629 6.929409 7.266091 2.474636 6.933774 7.887678 5.255213 0.000000 9.769721 9.937371 10.308687 10.607594 10.668332 2.677823 5.761219 5.362687 4.793320 3.905410 3.429122 7.175676 8.023651 6.512144 5.535406 7.656354 7.760620 3.458588 2.175090 6.942942 2.183593 1.096489 6.640760 5.282791 8.689739 4.363679 2.492893 7.640442 0.000000 10.904326 9.732161 10.357992 9.829509 10.745485 1.015854 6.392664 5.227424 6.230208 4.051192 4.846837 7.744259 7.952026 5.658988 7.485590 8.787972 7.081554 2.662328 4.573070 8.646881 2.105205 3.375260 5.155897 7.737228 7.650857 2.468982 5.517547 9.614960 3.691309 0.000000 11.245761 10.627247 11.149299 10.946439 11.536853 1.015844 6.840158 5.944641 6.304354 4.537760 4.831748 8.270440 8.755040 6.698376 7.365508 9.091533 8.103498 3.374682 4.066275 8.678108 2.103801 2.661951 6.418977 7.366716 8.824260 3.702612 4.765514 9.531527 2.455721 1.742649 0.000000 3.539619 2.354821 1.001167 3.189128 2.907057 11.260418 5.612744 6.302534 6.703876 7.680127 7.880726 4.294853 3.677931 5.883792 6.718702 4.362098 4.604028 8.847290 9.216995 5.649966 10.071495 10.217293 6.682251 7.692856 4.581591 8.954350 9.600958 6.023993 11.246775 11.351435 12.135892 0.000000 C16H10INO3S 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 0 413.1455699999998 AuxInfo=1/0/N:22,19,15,14,20,17,18,21,11,9,8,10,16,13,7,12,1,6,3,4,5,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:32ISOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s2s12;s8;s9;s1s12;s13s14;s10;s11;s15s16;s6s18;s19s21;s14;s15;s17;s18;s19;s20;s22;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800645 0.1094335 0.0869495 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= 12090 NPrTT= 61551 LenC2= 10386 LenP2D= 33361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 8.77D-05 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 240 241 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1303.57586103693 -1303.70577024510 -0.129909208161 -1300.71876311158 2.987007133517 -1303.84139755873 -3.122634447156 -1303.90233196465 -0.060934405916 -1304.06667493989 -0.164342975239 -1304.10916350182 -0.042488561932 -1304.16399434027 -0.054830838454 -1304.23304197076 -0.069047630483 -1304.23546260846 -0.002420637702 -1304.23656616301 -0.001103554546 -1304.23671566075 -0.000149497745 -1304.23673127903 -0.000015618278 -1304.23673294664 -0.000001667610 -1304.23673356149 -0.000000614852 -1304.23673394802 -0.000000386533 -1304.23673414274 -0.000000194720 -1304.23673416212 -0.000000019379 -1304.23673416347 -0.000000001351 -1304.23673416387 -0.000000000395 -1304.23673416389 -0.000000000019 -1304.23673416387 0.000000000020 -1304.23673416 22 1.290909847733e+03 -6.586608572256e+03 2.224712107156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=492418759. IVT= 208009 IEndB= 208009 NGot= 939524096 MDV= 454917713 LenX= 454917713 LenY= 454855271 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523523 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=492220641. 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 2.03D+03 2.20D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 3.42D+02 2.36D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 2.66D+00 2.89D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 2.74D-03 4.68D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 7.44D-07 6.58D-05. 27 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 8.92D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 2.17D-14 1.84D-08. 1 vectors produced by pass 7 Test12= 1.37D-14 1.01D-09 XBig12= 1.51D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.971 8.300 264.390 1.596 -1.077 102.863 998.825 74.500 661.314 22.773 0.486 216.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3233.500S Sun Jul 9 20:43:30 2017 -88.31656 -18.79918 -18.78017 -18.77681 -14.02857 -9.97931 -9.97277 -9.97265 -9.96771 -9.94238 -9.94168 -9.93776 -9.93374 -9.93330 -9.93269 -9.93028 -9.92977 -9.92360 -9.92258 -9.91907 -9.91844 -7.90661 -5.92616 -5.92545 -5.92372 -0.99974 -0.91605 -0.89375 -0.86178 -0.84316 -0.79559 -0.78118 -0.74786 -0.71241 -0.70728 -0.69034 -0.67605 -0.64104 -0.63162 -0.60064 -0.59261 -0.56590 -0.55851 -0.53002 -0.49710 -0.49512 -0.48795 -0.48165 -0.46911 -0.46351 -0.43788 -0.42613 -0.42139 -0.41153 -0.40284 -0.39738 -0.39489 -0.39401 -0.37970 -0.37149 -0.36225 -0.35877 -0.34621 -0.32723 -0.32709 -0.32232 -0.32189 -0.31111 -0.28607 -0.27563 -0.26987 -0.26264 -0.26010 -0.25290 -0.25191 -0.24331 -0.22882 -0.22221 -0.21366 -0.18262 -0.12394 -0.11345 -0.07748 -0.07290 -0.06015 -0.05301 -0.02417 -0.00943 -0.00176 0.01646 0.02708 0.02993 0.03985 0.04562 0.05892 0.07755 0.08131 0.08404 0.09247 0.10089 0.11710 0.11955 0.12480 0.13104 0.13844 0.15387 0.16977 0.17617 0.18143 0.18637 0.19591 0.20401 0.21181 0.22460 0.23049 0.24470 0.24475 0.25033 0.26824 0.27123 0.27606 0.27820 0.28612 0.29418 0.30534 0.30696 0.31228 0.31568 0.31760 0.33557 0.33589 0.34782 0.35090 0.35286 0.36018 0.36485 0.36712 0.37383 0.37842 0.38643 0.38827 0.39023 0.40488 0.41055 0.41388 0.41722 0.42240 0.43047 0.43276 0.44447 0.44718 0.45291 0.46453 0.46493 0.48513 0.50099 0.50293 0.52019 0.53034 0.54096 0.55500 0.55695 0.56515 0.58338 0.58542 0.58905 0.59224 0.60682 0.61957 0.62566 0.63001 0.64084 0.64369 0.65473 0.67949 0.69858 0.70552 0.71592 0.74370 0.75399 0.76590 0.78259 0.79524 0.79756 0.80389 0.80986 0.81958 0.83425 0.87011 0.88904 0.89270 0.90299 0.92966 0.94469 0.94924 0.96421 0.98028 0.98851 1.00302 1.01239 1.04342 1.05431 1.07829 1.10061 1.11852 1.14067 1.14959 1.15252 1.17163 1.18527 1.20596 1.21232 1.22088 1.22846 1.27765 1.29028 1.33494 1.37593 1.39544 1.42292 1.44047 1.47527 1.64729 5.02012 5.06731 5.09333 7.32573 13.64704 22.22133 22.43330 22.48794 22.52785 22.57229 22.57604 22.59889 22.63677 22.64839 22.67692 22.70261 22.71625 22.73209 22.75586 22.80415 22.80920 31.47528 41.35827 41.41935 41.47142 191.56658 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 I S O O O N C 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 0.135948 0.966933 -0.551222 -0.505383 -0.482535 -0.699246 -0.561263 0.308761 0.378258 0.248029 0.216584 0.847862 -0.304621 -0.452987 -0.468450 -0.606115 -0.249777 -0.633530 -0.402717 -0.093721 0.559663 -0.451652 0.264968 0.259821 0.307643 0.243622 0.249095 0.244169 0.222830 0.312442 0.312770 0.383821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I S O O O N C C C C C C C C C C C C C C C C 0.135948 0.966933 -0.167401 -0.505383 -0.482535 -0.074034 -0.561263 0.308761 0.378258 0.248029 0.216584 0.847862 -0.304621 -0.188018 -0.208629 -0.606115 0.057866 -0.389908 -0.153622 0.150448 0.559663 -0.228821 0.00000 3.46624676e+00 -8.62074215e-01 4.43621299e-01 4.77970559e+02 8.29995953e+00 2.64390402e+02 1.59555882e+00 -1.07735805e+00 1.02862679e+02 -5.6448 -0.0012 -0.0009 0.0018 2.6262 11.8889 25.1691 45.0349 87.2592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4679 45.0329 87.1412 103.6880 109.4307 112.5459 121.9437 129.8870 147.1645 171.0934 192.9304 211.4846 235.9799 243.1918 258.2457 304.7905 319.7826 356.7387 359.9221 368.1241 382.4768 383.1935 398.7259 430.4702 447.9917 467.4435 491.2171 499.4983 538.3644 553.1156 566.8933 574.9947 603.0996 614.2456 662.8717 680.0357 690.3000 727.6085 782.0150 789.1128 822.4328 834.9316 838.4578 857.5120 871.3840 872.7296 909.0912 917.2484 954.0098 954.6108 964.1933 972.2668 984.1292 1029.3899 1053.3183 1058.0405 1094.4993 1114.5273 1121.8037 1161.6258 1211.7957 1231.2571 1242.9681 1282.2292 1310.2878 1329.0984 1344.5801 1370.3622 1393.8864 1422.6417 1425.8813 1462.1102 1475.1089 1502.9833 1555.0731 1585.8994 1610.5534 1627.1358 1637.1658 1646.4818 3123.7747 3125.3108 3137.7079 3145.1803 3148.2250 3159.3699 3168.9938 3482.6915 3564.2024 3704.0178 7.1959 6.8866 7.7687 4.7364 8.7056 11.8038 8.1400 7.7437 1.5782 3.5429 6.5273 5.4427 8.8704 5.4895 4.6731 8.0121 7.5822 5.4725 4.1883 4.5921 3.8707 1.1877 1.3018 7.9386 3.0826 3.3255 6.4248 5.8218 7.8981 13.3042 5.2797 5.9470 3.5835 7.2253 3.4982 5.5523 6.9646 7.3910 2.2570 5.9805 1.5636 2.4958 7.4502 6.6930 1.5061 2.0078 2.2637 5.2303 9.3526 1.4249 1.4448 3.4055 1.4095 1.7092 1.8139 1.7555 3.0496 1.8838 1.8614 1.5481 1.5859 2.6481 1.8774 2.3977 1.8092 1.9763 3.5152 4.1702 3.6834 4.1658 3.6171 4.8110 4.0193 5.1216 7.3031 7.0490 7.7125 7.0903 3.8703 1.3654 1.0917 1.0876 1.0891 1.0903 1.0962 1.0957 1.0954 1.0662 1.0451 1.1040 0.0025 0.0082 0.0348 0.0300 0.0614 0.0881 0.0713 0.0770 0.0201 0.0611 0.1431 0.1434 0.2910 0.1913 0.1836 0.4385 0.4568 0.4103 0.3197 0.3667 0.3336 0.1028 0.1219 0.8667 0.3645 0.4281 0.9134 0.8558 1.3487 2.3981 0.9997 1.1585 0.7680 1.6062 0.9056 1.5128 1.9553 2.3054 0.8132 2.1942 0.6231 1.0251 3.0859 2.8997 0.6738 0.9010 1.1023 2.5927 5.0152 0.7650 0.7914 1.8967 0.8043 1.0671 1.1857 1.1579 2.1524 1.3787 1.3802 1.2308 1.3721 2.3653 1.7089 2.3226 1.8300 2.0569 3.7444 4.6140 4.2165 4.9676 4.3329 6.0597 5.1529 6.8165 10.4054 10.4455 11.7868 11.0602 6.1120 2.1808 6.2766 6.2589 6.3173 6.3546 6.4013 6.4441 6.4811 7.6192 7.8220 8.9242 0.6090 0.7088 1.2895 1.2212 1.0051 7.3043 3.5576 3.1084 84.7998 9.7785 5.4078 0.3401 4.2808 1.9456 30.0618 5.3862 7.0162 10.8476 7.3569 4.1481 53.5915 10.1080 305.5964 41.0565 2.4740 0.4448 6.7443 11.5324 9.6251 120.9782 4.0222 6.4354 2.9159 8.1603 0.2858 15.5538 10.7238 34.0610 0.1978 0.3517 54.2729 37.4465 72.7955 4.5719 98.8395 0.2286 0.0195 1.9209 69.6989 0.3741 0.1990 11.8130 0.6965 6.3480 35.2305 77.6613 29.3755 1.0439 13.7174 24.1495 23.4337 13.8064 6.7846 44.4466 8.2038 2.8476 56.3191 26.0298 22.5507 71.7194 8.6223 7.3370 90.4382 111.6260 3.8040 11.5034 8.6844 118.0495 47.5031 393.5526 9.9000 20.6873 13.6928 1.4275 32.6094 9.4557 7.7234 46.7427 165.0376 23.0672 53 16 8 8 8 7 6 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 0.00 0.00 0.10 0.01 0.00 -0.09 -0.11 0.08 -0.10 -0.01 0.00 -0.16 0.10 -0.07 -0.13 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.28 0.00 0.00 -0.36 0.00 0.00 0.18 0.00 0.00 0.24 0.00 0.00 -0.29 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 0.25 0.00 0.00 0.10 -0.11 0.11 -0.15 0.00 0.00 0.04 -0.01 0.00 0.04 0.18 -0.01 0.09 0.00 0.00 0.03 -0.15 0.01 0.14 -0.01 0.00 0.31 0.00 0.00 -0.16 0.00 0.00 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