Gaussian 09 GINC-KIMIK2074 CBGUSER 000250963 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.14219999999983 0 1 AuxInfo=1/0/N:10,11,20,18,17,16,15,9,14,13,19,12,8,7,6,4,2,3,5,1/E:(1,2)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35OO1O1O1OO1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s1s8;s8;s8;s1s4;s12;s13;s13;s14;s15;s16s17;s5s6s14;s5;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16106.inp" -scrdir="/scratch/" chk=000250963.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250963 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 9 12 7 7 12 19 20 19 8 9 10 11 21 22 23 24 25 26 27 28 13 14 15 16 19 17 29 18 30 18 31 32 33 34 35 1.4501 1.3815 1.2219 1.214 1.2077 1.371 1.4568 1.2071 1.5599 1.5438 1.5286 1.5217 1.1073 1.1119 1.0992 1.0996 1.0997 1.1007 1.0991 1.0994 1.4866 1.4051 1.4039 1.3993 1.5003 1.3973 1.0942 1.3992 1.0921 1.3979 1.0907 1.0913 1.0993 1.0939 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 19 2 2 3 7 7 7 9 9 10 1 1 1 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 1 1 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 5 5 6 5 5 5 33 33 34 1 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 20 3 8 8 9 10 11 10 11 11 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 13 13 14 15 15 16 19 19 17 29 29 18 30 30 18 31 31 17 32 32 6 14 14 33 34 35 34 35 35 118.7746 116.8182 124.9253 116.805 118.243 108.2666 105.796 108.658 109.6124 111.8797 112.3627 109.0389 110.3579 102.4817 111.3342 112.6591 110.6149 111.0162 112.0326 112.4609 106.3646 107.3564 107.2822 111.7393 111.117 112.1194 107.1623 106.4614 107.9704 121.5917 109.4601 128.9346 123.3372 116.963 119.6982 120.0617 121.4659 118.4523 120.0617 119.5373 120.4 119.9104 119.9147 120.1743 120.0643 119.8223 120.1134 120.196 119.7375 120.0665 123.3742 108.4676 128.0758 108.0183 110.7709 102.622 111.1365 111.5705 112.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 20 20 19 19 19 2 2 2 3 3 3 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 4 4 12 12 15 15 12 12 14 14 13 13 19 19 13 13 16 16 13 13 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 12 12 19 19 20 20 20 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 8 21 22 4 13 6 14 33 34 35 9 10 11 9 10 11 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 14 15 16 19 16 19 17 29 17 29 18 30 18 30 5 6 5 6 18 31 18 31 17 32 17 32 16 32 16 32 107.7082 -14.8767 -132.7015 -6.8392 174.3881 7.48 -175.5819 79.8554 -42.0768 -162.1739 40.0211 -77.4121 161.7335 -141.7675 100.7993 -20.055 68.7247 -169.2787 -44.3431 -176.319 -54.3224 70.6132 -50.9844 71.0121 -164.0523 -179.7762 -61.0201 59.9167 63.6977 -177.5462 -56.6093 -61.3584 57.3977 178.3345 -57.5402 -177.1796 61.8906 61.9388 -57.7006 -178.6303 -174.2581 66.1025 -54.8272 -25.2416 155.2103 156.1025 -23.4456 179.3972 -2.2549 -1.0665 177.2814 -179.7125 0.6465 0.7221 -178.9189 0.7022 -179.0107 -177.6951 2.592 112.0307 -71.2178 -69.5955 107.156 -0.0138 -179.9922 179.6241 -0.3543 0.01 179.9952 179.7221 -0.2926 -0.355 179.6598 179.6233 -0.3619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10181 LenP2D= 32859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00247 0.00360 0.00416 0.00485 0.00897 0.01019 0.01252 0.01708 0.01799 0.02001 0.02069 0.02080 0.02095 0.02107 0.02114 0.02122 0.02833 0.03586 0.04009 0.05231 0.05402 0.05518 0.05554 0.05605 0.05760 0.05809 0.05883 0.06157 0.06520 0.07662 0.10240 0.10743 0.11148 0.14003 0.15152 0.15237 0.15698 0.15829 0.15956 0.15975 0.15990 0.16000 0.16001 0.16011 0.16021 0.16062 0.16080 0.16282 0.16450 0.21918 0.22032 0.22636 0.22976 0.23867 0.24433 0.24889 0.24981 0.25199 0.25426 0.25729 0.26277 0.27831 0.28491 0.29183 0.30029 0.30490 0.32108 0.32451 0.32919 0.33623 0.33657 0.33715 0.33741 0.33776 0.33804 0.33824 0.34050 0.34297 0.34336 0.34429 0.34581 0.34672 0.34737 0.37431 0.39276 0.41280 0.41729 0.45493 0.45584 0.45810 0.46468 0.49676 0.50679 0.72334 0.86813 0.99041 1.00780 1.07862 RFO step: Lambda=-1.36895083D-06. 1 2 3 0.00230569 0.00000649 0.00000000 0.00000219 0.00000110 0.00000110 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 A59 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 2.79141 2.64911 2.43564 2.41944 2.36411 2.62885 2.81172 2.37107 2.98343 2.90801 2.92254 2.89845 2.08789 2.08623 2.08627 2.08525 2.08366 2.08011 2.08777 2.08160 2.82737 2.69336 2.67292 2.67506 2.83481 2.66713 2.06874 2.66806 2.06664 2.67142 2.06912 2.06935 2.08435 2.08421 2.07619 2.03931 2.01224 2.17015 2.03529 2.07762 1.85758 1.84961 1.90215 1.91108 1.96691 1.96937 1.88492 1.91899 1.87147 1.92181 1.94256 1.92304 1.90757 1.92973 1.93971 1.88568 1.90106 1.89908 1.94032 1.89432 1.93969 1.89820 1.89329 1.89718 2.15371 1.92837 2.19905 2.13580 2.05492 2.09196 2.08242 2.10461 2.09047 2.10099 2.07350 2.10863 2.10303 2.07362 2.10641 2.09166 2.09290 2.09859 2.09529 2.09080 2.09700 2.15233 1.94676 2.18352 1.91230 1.92218 1.82433 1.91465 1.94355 1.94504 2.73628 0.63894 -1.45178 -0.30179 2.90493 0.06291 -3.11355 1.05321 -1.05435 3.13766 0.94417 -1.08932 3.06988 -2.21409 2.03560 -0.08838 1.08243 -3.10520 -0.96739 3.07436 -1.11326 1.02455 -1.00159 1.09397 -3.05140 3.10431 -1.10534 1.00560 1.10724 -3.10241 -0.99147 -1.09860 0.97494 3.08588 -1.05986 3.13630 1.05092 0.99811 -1.08891 3.10889 -3.10942 1.08674 -0.99864 -0.74771 2.35971 2.46109 -0.71468 3.05829 -0.19797 -0.04843 2.97850 -3.07483 0.05469 0.03348 -3.12019 0.02651 -3.13187 -3.00136 0.12345 2.60439 -0.57282 -0.65240 2.45358 0.00389 3.13696 -3.12538 0.00769 0.01070 3.13760 -3.11379 0.01311 -0.02607 3.13026 3.12407 -0.00278 0.00016 0.00011 -0.00022 -0.00005 0.00022 -0.00001 0.00003 0.00020 -0.00006 0.00007 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00000 0.00001 0.00002 0.00005 0.00010 0.00013 0.00011 0.00008 0.00010 0.00004 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00016 0.00010 0.00015 -0.00017 0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00019 -0.00009 -0.00006 -0.00008 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00028 -0.00029 0.00034 -0.00027 -0.00007 -0.00003 0.00028 -0.00026 0.00008 -0.00005 -0.00003 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00014 0.00007 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00008 -0.00005 -0.00001 -0.00007 0.00009 0.00001 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00006 0.00002 0.00001 0.00007 0.00004 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00016 -0.00014 -0.00002 0.00001 0.00000 -0.00005 -0.00003 -0.00008 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00008 -0.00001 0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00005 -0.00002 -0.00005 0.00003 -0.00005 0.00005 0.00010 -0.00019 0.00020 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00004 0.00001 0.00004 0.00002 0.00009 0.00007 -0.00001 0.00004 0.00007 0.00000 0.00014 -0.00001 0.00010 0.00000 0.00007 0.00002 0.00002 0.00002 0.00006 0.00002 0.00026 -0.00015 0.00015 -0.00029 0.00014 -0.00014 0.00024 0.00010 0.00014 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-0.00026 -0.00005 -0.00009 -0.00028 -0.00025 0.00003 0.00006 0.00041 0.00003 -0.00043 0.00005 0.00013 -0.00007 0.00004 0.00004 0.00027 -0.00036 0.00001 -0.00005 -0.00005 0.00005 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00002 0.00004 0.00009 0.00005 0.00024 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00036 0.00016 0.00029 -0.00010 -0.00020 -0.00028 0.00008 0.00018 -0.00009 0.00012 -0.00002 0.00033 0.00007 -0.00059 -0.00007 -0.00005 0.00030 0.00006 -0.00015 0.00017 -0.00005 0.00001 -0.00005 0.00019 0.00007 -0.00009 -0.00009 -0.00010 0.00003 0.00030 0.00016 -0.00045 0.00024 -0.00019 -0.00002 -0.00004 0.00024 -0.00022 0.00005 -0.00007 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00000 0.00003 0.00001 0.00008 -0.00001 -0.00012 0.00002 -0.00272 -0.00287 -0.00293 -0.00211 -0.00218 0.00000 -0.00036 0.00214 0.00213 0.00206 -0.00200 -0.00180 -0.00192 -0.00240 -0.00221 -0.00233 0.00240 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2.08630 2.08630 2.08532 2.08367 2.08012 2.08782 2.08172 2.82742 2.69339 2.67305 2.67517 2.83505 2.66725 2.06874 2.66820 2.06665 2.67153 2.06914 2.06938 2.08437 2.08429 2.07619 2.03921 2.01226 2.17060 2.03491 2.07755 1.85715 1.84992 1.90244 1.91113 1.96681 1.96924 1.88520 1.91887 1.87101 1.92195 1.94255 1.92319 1.90763 1.92959 1.93988 1.88558 1.90115 1.89899 1.94046 1.89435 1.93981 1.89820 1.89315 1.89702 2.15420 1.92841 2.19850 2.13594 2.05483 2.09191 2.08241 2.10471 2.09034 2.10107 2.07340 2.10865 2.10307 2.07354 2.10645 2.09160 2.09290 2.09865 2.09525 2.09077 2.09708 2.15237 1.94663 2.18360 1.91237 1.92219 1.82434 1.91458 1.94349 1.94508 2.73893 0.64131 -1.44925 -0.30497 2.90217 0.06353 -3.11309 1.05355 -1.05398 3.13797 0.94337 -1.09014 3.06887 -2.21443 2.03524 -0.08893 1.08658 -3.10092 -0.96284 3.07869 -1.10882 1.02927 -0.99745 1.09823 -3.04687 3.10474 -1.10508 1.00577 1.10797 -3.10185 -0.99100 -1.09769 0.97568 3.08652 -1.05881 3.13725 1.05198 0.99877 -1.08836 3.10955 -3.10886 1.08719 -0.99808 -0.74959 2.35817 2.45959 -0.71584 3.05801 -0.19868 -0.04905 2.97744 -3.07465 0.05453 0.03399 -3.12002 0.02685 -3.13158 -3.00061 0.12415 2.60617 -0.57120 -0.65104 2.45478 0.00379 3.13702 -3.12513 0.00809 0.01077 3.13758 -3.11367 0.01314 -0.02626 3.13017 3.12373 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000080 0.007857 0.002302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542230e-06 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 1 2 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 9 12 7 7 12 19 20 19 8 9 10 11 21 22 23 24 25 26 27 28 13 14 15 16 19 17 29 18 30 18 31 32 33 34 35 1.4772 1.4018 1.2889 1.2803 1.251 1.3911 1.4879 1.2547 1.5788 1.5389 1.5465 1.5338 1.1049 1.104 1.104 1.1035 1.1026 1.1007 1.1048 1.1015 1.4962 1.4253 1.4145 1.4156 1.5001 1.4114 1.0947 1.4119 1.0936 1.4137 1.0949 1.0951 1.103 1.1029 1.0987 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 19 2 2 3 7 7 7 9 9 10 1 1 1 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 1 1 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 5 5 6 5 5 5 33 33 34 1 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 20 3 8 8 9 10 11 10 11 11 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 13 13 14 15 15 16 19 19 17 29 29 18 30 30 18 31 31 17 32 32 6 14 14 33 34 35 34 35 35 116.8436 115.293 124.3402 116.6137 119.0386 106.4314 105.9748 108.9853 109.4966 112.6955 112.8366 107.9981 109.9498 107.2275 110.1116 111.3004 110.1821 109.2957 110.5652 111.137 108.0416 108.9226 108.8095 111.1724 108.5364 111.1361 108.7587 108.4774 108.7002 123.3986 110.4875 125.9963 122.3721 117.7384 119.8607 119.3137 120.5852 119.7751 120.3776 118.8029 120.8158 120.4947 118.8096 120.6886 119.8433 119.9146 120.2403 120.0511 119.7941 120.1494 123.3197 111.541 125.1062 109.567 110.1326 104.5266 109.7011 111.3572 111.4427 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-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 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 12 12 12 9 9 20 20 19 19 19 2 2 2 3 3 3 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 4 4 12 12 15 15 12 12 14 14 13 13 19 19 13 13 16 16 13 13 29 29 14 14 30 30 15 15 31 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 12 12 19 19 20 20 20 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 8 21 22 4 13 6 14 33 34 35 9 10 11 9 10 11 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 14 15 16 19 16 19 17 29 17 29 18 30 18 30 5 6 5 6 18 31 18 31 17 32 17 32 16 32 16 156.7773 36.6088 -83.1812 -17.291 166.4403 3.6044 -178.3935 60.3445 -60.4098 179.7747 54.0972 -62.4134 175.8911 -126.8578 116.6315 -5.064 62.0184 -177.9147 -55.4271 176.1479 -63.7852 58.7024 -57.3868 62.6801 -174.8323 177.8639 -63.3311 57.6168 63.4402 -177.7548 -56.807 -62.9449 55.8601 176.808 -60.7256 179.6969 60.2132 57.1874 -62.3901 178.1263 -178.1566 62.2659 -57.2178 -42.8405 135.2015 141.01 -40.9479 175.2272 -11.3429 -2.7746 170.6553 -176.1748 3.1333 1.9184 -178.7734 1.5188 -179.4428 -171.9651 7.0733 149.2207 -32.8201 -37.3796 140.5796 0.223 179.7347 -179.0711 0.4406 0.613 179.7713 -178.4072 0.7511 -1.4937 179.351 178.9962 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14219999999983 AuxInfo=1/0/N:10,11,20,18,17,16,15,9,14,13,19,12,8,7,6,4,2,3,5,1/E:(1,2)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35OO1O1O1OO1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s1s8;s8;s8;s1s4;s12;s13;s13;s14;s15;s16s17;s5s6s14;s5;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.255588 0.000000 3.757300 2.159966 0.000000 2.261649 5.283046 5.409833 0.000000 3.090584 3.850887 4.527354 5.021579 0.000000 2.860467 4.398721 5.681237 4.355782 2.270976 0.000000 2.979676 1.221890 1.214040 4.760284 4.137632 4.854549 0.000000 2.438567 2.375981 2.387346 3.607621 4.736876 4.905519 1.559881 0.000000 1.450096 2.760919 3.551264 2.726379 4.142582 3.684112 2.515178 1.543791 0.000000 3.780499 3.006554 3.225172 4.604468 6.084543 6.022286 2.463319 1.528585 2.510783 0.000000 2.848254 3.605903 2.682594 3.350374 5.213746 5.645387 2.503536 1.521733 2.539664 2.534218 0.000000 1.381453 4.617302 4.828655 1.207725 3.830007 3.377695 4.201264 3.395343 2.437165 4.658515 3.301514 0.000000 2.342342 5.376784 5.491672 2.434121 3.378596 3.236599 5.042276 4.581027 3.708813 5.972347 4.373390 1.486552 0.000000 2.775137 5.255091 5.622984 3.658381 2.331005 2.437579 5.177723 5.097299 4.188563 6.524177 5.156200 2.545576 1.405100 0.000000 3.590999 6.635713 6.453328 2.932185 4.567621 4.540661 6.154959 5.588406 4.862791 6.951023 5.054629 2.464404 1.403898 2.428956 0.000000 4.152398 6.423641 6.656262 4.843315 2.975816 3.403291 6.359186 6.405518 5.577634 7.866475 6.344336 3.815888 2.429423 1.399283 2.801686 0.000000 4.734750 7.593547 7.372394 4.319287 4.926027 5.119201 7.177258 6.802438 6.098117 8.223204 6.263396 3.760258 2.426697 2.800064 1.397339 2.424769 0.000000 4.957568 7.500513 7.459527 5.105691 4.273281 4.658371 7.263729 7.151432 6.395428 8.623756 6.822058 4.285928 2.800905 2.422489 2.421525 1.399231 1.397893 0.000000 2.554954 4.293345 5.153288 4.154933 1.370956 1.207100 4.537147 4.702606 3.718331 6.020643 5.186214 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6.321204 7.944084 7.761817 10.159890 10.406057 9.984910 7.240991 8.643738 8.947722 4.351547 2.514194 2.515089 0.000000 4.083477 2.449465 3.567658 5.968743 2.128309 2.732953 3.237967 4.497311 4.388594 5.322327 5.520634 4.967459 5.012222 4.092746 6.362908 4.883239 6.894781 6.258165 2.716464 1.102991 5.463357 3.920557 6.256821 5.733115 4.967426 5.337450 6.429012 5.908216 7.145707 4.646371 7.983772 6.989202 0.000000 5.031894 4.069898 5.311329 6.436175 2.135399 2.696996 4.922088 5.986091 5.510016 6.812753 7.038087 5.505561 5.259086 4.119628 6.522610 4.635396 6.852697 6.035217 2.725587 1.102915 6.480786 4.888208 7.648447 7.356428 6.344221 6.761080 7.854479 7.556045 7.406930 4.182442 7.926086 6.640102 1.803666 0.000000 5.372051 4.159717 4.679497 7.188605 2.059369 3.797188 4.741383 6.078003 5.985178 7.027995 6.869816 6.076079 5.688782 4.449696 6.870933 4.715439 7.043049 6.087437 3.308758 1.098675 7.050101 5.621286 7.977245 7.349805 6.747534 6.481477 7.833959 7.184223 7.813562 4.096439 8.089377 6.566360 1.818331 1.819193 0.000000 0.5061412 0.2527996 0.2012870 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10130 LenP2D= 32467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1008.63557860424 -1008.00943675514 0.626141849101 -1006.41925451628 1.590182238853 -1008.87430506100 -2.455050544718 -1009.02174750736 -0.147442446358 -1008.93108242505 0.090665082310 -1009.11096059465 -0.179878169602 -1009.14931113532 -0.038350540668 -1009.15054727489 -0.001236139568 -1009.15101015452 -0.000462879635 -1009.15101865315 -0.000008498630 -1009.15104597968 -0.000027326528 -1009.15104464360 0.000001336080 -1009.15104665711 -0.000002013506 -1009.15104655120 0.000000105904 -1009.15104673810 -0.000000186900 -1009.15104681667 -0.000000078569 -1009.15104681914 -0.000000002466 -1009.15104681924 -0.000000000107 -1009.15104681923 0.000000000012 -1009.15104681922 0.000000000010 -1009.15104682 21 1.005908446631e+03 -5.668291972959e+03 1.999949406006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65457887e-02 -6.63229103e-01 2.80359323e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005542284 0.013485506 0.008244904 0.015472767 0.075285443 -0.049212327 -0.011949049 -0.007017179 0.093070959 -0.021210191 -0.061101594 -0.026741502 0.004603247 -0.004740174 0.016616325 -0.008155953 0.014053797 -0.066814665 -0.002297986 -0.055918536 -0.037916222 0.000291556 -0.011100527 -0.010354539 -0.002699500 0.012061542 -0.006659357 -0.011606402 0.002004635 -0.004843928 0.001709375 -0.007409883 0.009489924 0.024163970 0.044582619 0.022816947 -0.004352201 -0.010069302 -0.005521907 -0.004667738 0.008860507 -0.003840622 -0.001739164 -0.009942744 -0.000877441 0.004862896 0.006171460 0.001951663 0.002882282 -0.011674641 0.002853883 0.010927702 0.002647470 0.004271456 0.010895219 -0.016981416 0.049503567 -0.003144000 0.005202208 0.005466155 -0.001967055 0.000511464 0.003490675 -0.007963189 -0.005406314 0.002061153 0.002453462 -0.003643175 -0.001259098 -0.000351176 0.000388487 0.004355589 0.001888095 0.003171851 -0.001786009 0.001452829 0.001425252 0.000041253 -0.000753436 -0.000598697 -0.004574479 -0.002424244 0.001769170 -0.000280405 -0.001377535 0.000333299 -0.000511683 0.000234411 0.001437152 -0.000264497 0.001351802 -0.002357872 0.001098755 0.002534226 0.000026720 0.000976575 -0.002226744 0.004124466 -0.000979041 0.000788302 0.003904991 -0.004324819 -0.003168860 0.006514018 0.000452756 0.093070959 0.019469580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1009.17636394394 -1009.17658907868 -0.000225134745 -1009.17654415686 0.000044921820 -1009.17658981635 -0.000045659488 -1009.17652121014 0.000068606210 -1009.17651662585 0.000004584283 -1009.17652210755 -0.000005481697 -1009.17652175619 0.000000351362 -1009.17652229215 -0.000000535958 -1009.17652238105 -0.000000088902 -1009.17652238195 -0.000000000900 -1009.17652238208 -0.000000000127 -1009.17652238208 -0.000000000002 -1009.17652238212 -0.000000000044 -1009.17652238 14 1.004622036727e+03 -5.612959832811e+03 1.973414375354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814063 -18.810266 -18.809254 -18.807717 -18.770693 -18.761471 -14.206815 -10.041230 -10.033451 -9.989241 -9.971103 -9.945737 -9.945462 -9.942753 -9.930589 -9.930105 -9.929811 -9.928882 -9.918102 -9.905370 -1.115803 -1.018253 -1.009096 -0.962347 -0.942729 -0.930935 -0.806970 -0.790579 -0.721415 -0.713134 -0.666072 -0.654616 -0.649645 -0.637460 -0.595258 -0.580748 -0.537480 -0.518865 -0.509998 -0.488561 -0.480698 -0.471243 -0.460889 -0.451279 -0.440482 -0.430042 -0.423279 -0.421265 -0.416493 -0.407429 -0.401007 -0.397392 -0.379281 -0.375321 -0.371493 -0.369912 -0.363855 -0.358094 -0.345479 -0.338082 -0.331275 -0.330563 -0.327526 -0.312429 -0.304431 -0.276652 -0.267105 -0.258280 -0.254721 -0.253050 -0.249617 -0.244349 -0.235520 -0.228741 -0.129545 -0.098966 -0.073369 -0.031362 -0.013091 0.026757 0.041583 0.047963 0.067204 0.086332 0.094463 0.097404 0.103049 0.111078 0.116224 0.123352 0.130195 0.137576 0.139363 0.147700 0.151421 0.157621 0.159456 0.162157 0.177850 0.178059 0.185732 0.189008 0.192602 0.195893 0.207462 0.209712 0.220502 0.224417 0.226438 0.233395 0.243475 0.246813 0.254452 0.260760 0.269144 0.274109 0.277640 0.289607 0.298562 0.303226 0.311573 0.314619 0.330492 0.336267 0.340472 0.350903 0.351519 0.353308 0.363352 0.365891 0.367140 0.371976 0.386168 0.391155 0.400257 0.408867 0.420620 0.431730 0.444786 0.455363 0.457110 0.471041 0.477458 0.491212 0.505598 0.512150 0.537829 0.548693 0.556922 0.560657 0.566342 0.595712 0.606508 0.613662 0.619551 0.621481 0.658505 0.671593 0.677544 0.680781 0.703064 0.717062 0.724311 0.742418 0.760550 0.776803 0.781515 0.795072 0.827979 0.836607 0.847131 0.861181 0.871626 0.902894 0.913559 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85930 0.94717 0.90787 1.01240 1.22456 1.18551 0.20841 0.39842 0.40740 1.13275 0.85884 0.98746 0.94519 1.04838 1.06818 1.17380 0.36837 0.29203 0.35091 1.13277 0.85881 0.99319 0.93031 1.04214 1.35189 0.89220 0.36495 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0.75584 0.55675 0.87552 0.95305 0.77900 0.08663 0.15738 0.18216 1.17442 0.81414 0.75785 0.52665 0.88172 0.93315 0.78695 0.08416 0.08397 0.17798 1.17443 0.81413 0.75822 0.52534 0.89851 0.90977 0.79219 0.16887 -0.04062 0.21660 1.17459 0.81378 0.79952 0.28797 0.78135 0.85454 0.81455 0.15099 0.08199 0.08092 1.17437 0.81428 0.75093 0.69114 0.92918 0.73052 0.96944 0.17800 0.09487 0.18360 0.50569 0.25367 0.50660 0.21993 0.50671 0.27207 0.50811 0.25538 0.50669 0.24148 0.50593 0.23054 0.50718 0.28691 0.50823 0.25427 0.51196 0.22132 0.51164 0.22005 0.51462 0.24554 0.51463 0.24673 0.50563 0.21315 0.51001 0.25204 0.51323 0.25549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283396 -0.225905 -0.185150 -0.231612 -0.270127 -0.245824 0.122520 0.241128 -0.274738 -0.686793 -0.703398 0.174528 0.194141 0.181887 -0.372116 -0.334718 -0.220997 -0.217437 0.159793 -0.516332 0.240639 0.273468 0.221222 0.236513 0.251831 0.263535 0.205906 0.237493 0.266721 0.268308 0.239838 0.238636 0.281215 0.237946 0.231276 0.00000 -1.07488948e-01 -5.61002799e-01 5.66328173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2732 -1.4259 1.4395 2.0445 -88.8957 -109.9352 -128.1661 3.8660 10.2021 -5.6836 20.1033 -0.9362 -19.1671 3.8660 10.2021 -5.6836 1.5085 46.3328 -6.5788 41.3565 -30.0079 8.5422 4.0217 15.0789 15.6031 -1.6107 -4036.1007 -1887.0506 -795.7221 231.6890 75.4383 269.4368 -114.4274 -45.3019 -123.2248 -1039.9851 -872.8221 -521.0970 -66.1088 -3.4386 112.5925 0 -1009.1765224 6.075E-9 6.754E-5 14.9463158,-0.6960348,-14.250281,2.8742733,7.5850251,-4.2256071 C01 [X(C13H15N1O6)] -0.1074889 -0.5610028 0.5663282 @ 0.000041349 -0.000078165 0.000120632 -0.000057347 -0.000248004 0.000039259 0.000006203 -0.000058485 -0.000044720 0.000064977 -0.000200499 -0.000148760 0.000042209 -0.000066724 -0.000018412 -0.000062037 0.000040952 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0.000016613 0.000021892 0.000025090 0.000011760 -0.000031403 -0.000007062 0.000004742 0.000001518 266.14219999999983 AuxInfo=1/0/N:10,11,20,18,17,16,15,9,14,13,19,12,8,7,6,4,2,3,5,1/E:(1,2)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35OO1O1O1OO1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s1s8;s8;s8;s1s4;s12;s13;s13;s14;s15;s16s17;s5s6s14;s5;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000250963 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.14219999999983 0 1 AuxInfo=1/0/N:10,11,20,18,17,16,15,9,14,13,19,12,8,7,6,4,2,3,5,1/E:(1,2)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35OO1O1O1OO1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s1s8;s8;s8;s1s4;s12;s13;s13;s14;s15;s16s17;s5s6s14;s5;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17131.inp" -scrdir="/scratch/" chk=000250963-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250963 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000081 0.099710 0.028871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.7468874021 230 540 230 74 74 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14219999999983 AuxInfo=1/0/N:10,11,20,18,17,16,15,9,14,13,19,12,8,7,6,4,2,3,5,1/E:(1,2)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35OO1O1O1OO1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s1s8;s8;s8;s1s4;s12;s13;s13;s14;s15;s16s17;s5s6s14;s5;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.334171 0.000000 3.514013 2.272044 0.000000 2.336883 5.348982 5.809018 0.000000 3.799705 3.976984 4.377899 5.373087 0.000000 2.805710 3.550222 4.763726 3.763032 2.329628 0.000000 2.869336 1.288887 1.280314 5.050439 4.271089 4.037144 0.000000 2.440240 2.444755 2.468598 4.183042 5.212881 4.422142 1.578761 0.000000 1.477150 2.868313 3.515624 2.793406 4.753893 3.409729 2.496999 1.538855 0.000000 3.807005 2.935514 3.442496 5.157969 6.426608 5.418334 2.495639 1.546542 2.519615 0.000000 2.919932 3.716866 2.721755 4.511811 5.877721 5.421825 2.533883 1.533795 2.557725 2.566232 0.000000 1.401850 4.593858 4.882343 1.251034 4.227488 2.952887 4.260784 3.708990 2.453013 4.943722 4.037447 0.000000 2.381587 5.293685 5.358870 2.450277 3.659793 3.021009 4.997944 4.807858 3.743537 6.181349 4.993303 1.496182 0.000000 2.901295 4.992396 5.137996 3.651706 2.391239 2.447361 4.895376 5.152607 4.257988 6.541400 5.507247 2.559971 1.425267 0.000000 3.552707 6.642100 6.469028 3.004744 4.824567 4.376274 6.223806 5.892915 4.869295 7.274252 5.805106 2.491828 1.414450 2.457546 0.000000 4.237598 6.150906 6.071147 4.860292 2.832373 3.614639 6.038496 6.425939 5.637780 7.859830 6.633794 3.840829 2.451698 1.415578 2.823207 0.000000 4.711567 7.551130 7.238575 4.396310 5.055945 5.115004 7.161037 7.037620 6.114225 8.481741 6.892025 3.798949 2.451889 2.838172 1.411386 2.447608 0.000000 4.982259 7.334792 7.054365 5.161173 4.230695 4.809391 7.073930 7.260855 6.432458 8.733741 7.247827 4.323623 2.830153 2.454726 2.444620 1.411875 1.413652 0.000000 2.850382 3.907651 4.547269 4.070600 1.391128 1.254719 4.143732 4.688612 3.871824 5.917202 5.407353 3.000406 2.541163 1.500115 3.829745 2.522554 4.330447 3.819636 0.000000 4.523019 3.511794 4.383888 6.229152 1.487899 2.733247 4.182143 5.370465 5.091126 6.316875 6.285296 5.176046 4.913314 3.762120 6.181533 4.290727 6.512622 5.698639 2.432645 0.000000 2.125180 3.899029 4.445409 2.435780 5.709109 4.179866 3.479127 2.181293 1.104863 2.791833 2.834429 2.596811 4.060648 4.865758 4.971017 6.236628 6.321070 6.856746 4.693885 6.128406 0.000000 2.089667 2.535995 3.886345 3.177034 4.547988 2.891030 2.697882 2.195706 1.103988 2.767229 3.516924 2.881452 4.074077 4.366348 5.326075 5.768492 6.523114 6.706897 3.661271 4.647794 1.811396 0.000000 4.141216 3.945434 4.380295 5.025325 7.197808 5.974658 3.471785 2.176926 2.778255 1.104004 2.833226 5.066687 6.430900 7.001573 7.398163 8.350402 8.688165 9.104911 6.527599 7.205431 2.594343 3.142900 0.000000 4.621726 3.305046 3.380750 6.147694 6.967776 6.245184 2.752089 2.192800 3.486876 1.103468 2.797209 5.848030 6.997423 7.277915 8.071785 8.530190 9.220310 9.417722 6.636490 6.770800 3.807641 3.776013 1.786354 0.000000 4.094574 2.628195 3.836858 5.377860 6.300797 5.125722 2.710590 2.199408 2.751179 1.102623 3.522434 5.178762 6.401794 6.632362 7.601206 7.976301 8.797920 8.958458 5.802955 5.990575 3.130295 2.538634 1.795584 1.793882 0.000000 2.568937 3.981081 2.700779 4.262367 5.323633 5.135005 2.785951 2.187173 2.804625 3.523988 1.100746 3.592933 4.285313 4.776975 5.002005 5.783387 5.982037 6.314794 4.890099 5.947875 3.181399 3.799402 3.841085 3.806610 4.364178 0.000000 3.316625 4.567073 3.819105 4.338428 6.698715 5.976834 3.493831 2.156508 2.806889 2.813464 1.104802 4.159509 5.265780 6.019622 5.917540 7.176791 7.100660 7.651785 6.056226 7.176204 2.633475 3.830730 2.630968 3.146850 3.827298 1.792871 0.000000 3.913496 4.014373 2.626883 5.612376 6.448623 6.240450 2.781448 2.187313 3.515844 2.812182 1.101534 5.095479 5.958622 6.347318 6.760834 7.395342 7.762830 8.037185 6.172572 6.729106 3.844442 4.359303 3.184319 2.591737 3.813331 1.787059 1.792856 0.000000 3.836247 7.115051 6.919510 2.750641 5.778328 5.067816 6.610667 6.022063 4.969312 7.315109 5.814499 2.664100 2.165913 3.442315 1.094731 3.917832 2.184829 3.442676 4.699758 7.074147 4.829779 5.528531 7.276594 8.137120 7.715584 5.088739 5.721010 6.805185 0.000000 4.924417 6.291222 6.260142 5.785708 2.519140 3.857090 6.308959 6.931752 6.253159 8.329727 7.229447 4.720495 3.437449 2.166085 3.916707 1.093619 3.442932 2.182997 2.712951 3.864987 6.969409 6.271442 8.927788 8.938799 8.367985 6.403414 7.883733 7.902630 5.011276 0.000000 5.642357 8.587163 8.173834 5.091193 6.126920 6.182909 8.134880 7.920902 7.009089 9.355685 7.648355 4.665868 3.442284 3.933055 2.175374 3.440955 1.094929 2.180909 5.424093 7.591798 7.109411 7.477307 9.488320 10.086759 9.727291 6.720347 7.762558 8.506634 2.518269 4.351019 0.000000 6.042061 8.247015 7.881505 6.239756 4.889536 5.731011 7.997978 8.271520 7.499038 9.759544 8.212131 5.418248 3.925178 3.444024 3.438201 2.174624 2.180039 1.095055 4.692626 6.321204 7.944084 7.761817 10.159889 10.406057 9.984910 7.240991 8.643738 8.947721 4.351547 2.514194 2.515090 0.000000 4.083478 2.449465 3.567659 5.968743 2.128308 2.732953 3.237968 4.497311 4.388594 5.322327 5.520634 4.967459 5.012222 4.092746 6.362908 4.883238 6.894782 6.258165 2.716464 1.102991 5.463357 3.920557 6.256821 5.733115 4.967426 5.337451 6.429012 5.908216 7.145707 4.646371 7.983773 6.989201 0.000000 5.031894 4.069897 5.311328 6.436176 2.135399 2.696996 4.922088 5.986091 5.510016 6.812752 7.038087 5.505561 5.259086 4.119628 6.522611 4.635395 6.852697 6.035217 2.725588 1.102915 6.480786 4.888208 7.648447 7.356427 6.344220 6.761079 7.854479 7.556045 7.406931 4.182442 7.926086 6.640103 1.803665 0.000000 5.372052 4.159717 4.679498 7.188606 2.059369 3.797188 4.741384 6.078004 5.985178 7.027995 6.869817 6.076079 5.688782 4.449696 6.870933 4.715439 7.043049 6.087437 3.308759 1.098676 7.050102 5.621286 7.977245 7.349805 6.747534 6.481477 7.833960 7.184223 7.813563 4.096439 8.089377 6.566360 1.818331 1.819193 0.000000 C13H15NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14219999999983 AuxInfo=1/0/N:10,11,20,18,17,16,15,9,14,13,19,12,8,7,6,4,2,3,5,1/E:(1,2)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35OO1O1O1OO1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s1s8;s8;s8;s1s4;s12;s13;s13;s14;s15;s16s17;s5s6s14;s5;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061412 0.2527996 0.2012870 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= 11325 NPrTT= 58435 LenC2= 10130 LenP2D= 32467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1008.63775485529 -1007.91969651710 0.718058338193 -1006.63890225165 1.280794265449 -1008.77457706537 -2.135674813720 -1008.68672768712 0.087849378249 -1009.11507733015 -0.428349643027 -1009.15968128180 -0.044603951655 -1009.17344121791 -0.013759936105 -1009.17571283094 -0.002271613035 -1009.17623051187 -0.000517680933 -1009.17628980356 -0.000059291687 -1009.17631084178 -0.000021038216 -1009.17632727395 -0.000016432175 -1009.17632965592 -0.000002381972 -1009.17648383394 -0.000154178019 -1009.17648464278 -0.000000808836 -1009.17648428223 0.000000360553 -1009.17648482083 -0.000000538606 -1009.17648512217 -0.000000301335 -1009.17648514788 -0.000000025713 -1009.17648515033 -0.000000002453 -1009.17648515054 -0.000000000205 -1009.17648515054 0.000000000001 -1009.17648515053 0.000000000008 -1009.17648515 24 1.004622282780e+03 -5.612960598018e+03 1.973414942686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036405. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.22D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 4.68D+02 6.63D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.14D-01 7.24D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.76D-04 1.75D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 4.00D-08 1.48D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 4.33D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.18D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.091 -7.374 180.047 26.444 4.920 128.100 307.226 -12.659 348.378 74.753 22.250 308.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2850.200S Fri Feb 9 23:36:03 2018 -18.81407 -18.81027 -18.80924 -18.80773 -18.77068 -18.76146 -14.20682 -10.04122 -10.03343 -9.98925 -9.97110 -9.94572 -9.94545 -9.94275 -9.93058 -9.93009 -9.92980 -9.92887 -9.91810 -9.90538 -1.11581 -1.01825 -1.00908 -0.96235 -0.94272 -0.93092 -0.80696 -0.79058 -0.72141 -0.71313 -0.66607 -0.65461 -0.64965 -0.63746 -0.59525 -0.58074 -0.53748 -0.51886 -0.51000 -0.48855 -0.48070 -0.47124 -0.46088 -0.45128 -0.44047 -0.43004 -0.42328 -0.42126 -0.41648 -0.40742 -0.40100 -0.39739 -0.37928 -0.37532 -0.37149 -0.36991 -0.36386 -0.35809 -0.34547 -0.33807 -0.33127 -0.33056 -0.32752 -0.31243 -0.30442 -0.27666 -0.26710 -0.25828 -0.25472 -0.25304 -0.24961 -0.24435 -0.23551 -0.22873 -0.12955 -0.09896 -0.07337 -0.03135 -0.01308 0.02676 0.04159 0.04797 0.06721 0.08634 0.09448 0.09740 0.10305 0.11108 0.11623 0.12336 0.13019 0.13758 0.13937 0.14770 0.15142 0.15762 0.15946 0.16216 0.17785 0.17807 0.18573 0.18901 0.19261 0.19590 0.20746 0.20974 0.22052 0.22443 0.22643 0.23341 0.24347 0.24683 0.25449 0.26085 0.26919 0.27412 0.27767 0.28964 0.29855 0.30324 0.31159 0.31466 0.33050 0.33628 0.34048 0.35090 0.35153 0.35334 0.36335 0.36589 0.36715 0.37201 0.38617 0.39112 0.40027 0.40888 0.42068 0.43178 0.44481 0.45537 0.45714 0.47106 0.47749 0.49123 0.50561 0.51218 0.53789 0.54872 0.55693 0.56065 0.56635 0.59571 0.60651 0.61365 0.61953 0.62149 0.65850 0.67159 0.67752 0.68079 0.70306 0.71708 0.72431 0.74243 0.76055 0.77681 0.78154 0.79510 0.82797 0.83662 0.84714 0.86116 0.87171 0.90295 0.91357 0.92299 0.93107 0.93625 0.96921 0.97605 0.98973 0.99478 1.01182 1.02143 1.04437 1.06210 1.06899 1.08097 1.10785 1.12108 1.12260 1.12685 1.16007 1.17414 1.19073 1.22134 1.22896 1.23895 1.24490 1.27955 1.28896 1.32401 1.34680 1.45228 1.61445 1.64282 1.68418 1.71054 1.71958 1.81536 22.26435 22.45707 22.47291 22.52168 22.54394 22.55945 22.57821 22.58593 22.61161 22.62915 22.66425 22.67957 22.76486 31.26255 41.44954 41.49224 41.50531 41.53067 41.53831 41.58581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283453 -0.225866 -0.185117 -0.231713 -0.270229 -0.245846 0.122442 0.241120 -0.274755 -0.686730 -0.703506 0.174808 0.194120 0.181832 -0.372203 -0.334713 -0.221004 -0.217440 0.159963 -0.516293 0.240591 0.273470 0.221199 0.236497 0.251839 0.263542 0.205933 0.237525 0.266789 0.268317 0.239832 0.238626 0.281221 0.237943 0.231261 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 O O O O O O N C C C C C C C C C C C C C -0.283453 -0.225866 -0.185117 -0.231713 -0.270229 -0.245846 0.122442 0.241120 0.239305 0.022805 0.003494 0.174808 0.194120 0.181832 -0.105414 -0.066396 0.018828 0.021186 0.159963 0.234131 0.00000 2.44779785e-02 -4.63503649e-01 6.57247366e-01 1.95090591e+02 -7.37381619e+00 1.80046816e+02 2.64443661e+01 4.91992079e+00 1.28099763e+02 -8.6562 -5.9825 -3.5788 -0.0007 -0.0005 0.0003 19.4480 30.1654 40.5098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0593 30.1141 40.4956 45.1926 67.8887 79.5106 96.7042 108.4027 139.1210 146.3926 158.3042 187.6320 194.5151 220.4992 230.6354 248.1428 255.9831 282.4854 287.9005 299.8687 342.6067 352.9586 356.4629 387.2782 411.4683 446.9215 502.0759 518.1537 528.6339 555.9330 640.7840 665.8871 671.2226 680.8569 703.0692 758.4808 769.2187 780.0260 786.4934 798.2698 833.4281 898.9212 908.7105 915.0876 943.7806 949.1496 974.0287 996.8488 1003.5179 1017.3402 1032.0954 1042.3912 1077.2086 1119.1380 1124.2551 1151.3804 1155.7476 1177.4639 1188.2709 1219.2903 1227.7881 1232.9852 1254.8847 1279.2272 1283.6501 1347.8276 1380.8879 1381.3393 1400.5097 1409.4680 1425.1638 1433.1399 1451.0668 1456.7635 1461.8868 1467.2930 1471.4162 1475.1364 1475.7224 1488.6277 1579.8565 1602.3410 1620.8884 1634.3192 2999.1086 3002.2670 3006.8855 3017.8895 3089.6698 3097.9862 3104.8031 3108.4701 3110.9360 3127.2867 3139.0401 3151.6620 3152.6654 3166.6725 3178.0356 5.9792 7.9245 5.9990 7.2413 8.3058 6.2501 4.2807 4.5846 1.1286 4.0775 3.4319 1.0618 3.4636 4.9745 1.2385 4.0898 3.9727 3.4428 4.5572 3.9530 5.3811 5.8940 2.8129 4.4262 3.6969 4.4007 4.4880 3.5803 4.7916 4.8062 6.4619 6.3831 7.3068 5.8429 4.2976 9.6949 6.2633 4.1280 1.5638 5.5062 3.0289 1.5513 4.9839 3.0318 1.4522 2.3503 1.4090 1.6702 1.3568 1.5988 2.8227 5.1210 3.1794 1.7962 1.3051 1.8349 1.4683 1.0617 2.3294 4.1432 3.2883 1.9819 3.5358 1.5580 2.6890 1.4438 1.4768 6.4746 1.8386 2.0364 1.2792 1.9556 1.0673 1.0567 1.0726 1.0892 1.0542 1.3098 1.7449 1.0546 7.1488 6.5918 9.4794 12.0403 1.0354 1.0295 1.0378 1.0560 1.1077 1.0999 1.0985 1.1054 1.1011 1.1006 1.0862 1.1047 1.0910 1.0959 1.0991 0.0013 0.0042 0.0058 0.0087 0.0226 0.0233 0.0236 0.0317 0.0129 0.0515 0.0507 0.0220 0.0772 0.1425 0.0388 0.1484 0.1534 0.1619 0.2226 0.2094 0.3721 0.4326 0.2106 0.3911 0.3688 0.5179 0.6666 0.5663 0.7889 0.8752 1.5633 1.6676 1.9396 1.5959 1.2516 3.2861 2.1835 1.4798 0.5699 2.0673 1.2396 0.7386 2.4248 1.4958 0.7621 1.2475 0.7876 0.9778 0.8050 0.9749 1.7716 3.2785 2.1737 1.3255 0.9719 1.4332 1.1556 0.8673 1.9379 3.6291 2.9206 1.7752 3.2806 1.5021 2.6106 1.5454 1.6591 7.2789 2.1248 2.3836 1.5307 2.3665 1.3241 1.3212 1.3506 1.3817 1.3447 1.6792 2.2388 1.3769 10.5128 9.9716 14.6736 18.9480 5.4868 5.4674 5.5283 5.6664 6.2299 6.2198 6.2391 6.2929 6.2786 6.3417 6.3061 6.4652 6.3888 6.4746 6.5403 2.8505 0.6803 1.7157 2.0762 1.6352 1.5355 7.6555 0.7358 0.9214 2.1953 1.2890 0.2713 2.8166 1.8737 2.2006 1.6068 2.6404 4.4221 11.1160 9.0683 2.5743 6.0589 8.4339 0.8457 2.3374 4.7056 5.0730 5.4177 2.9938 2.3650 3.7805 6.1228 1.9792 8.7813 62.4242 20.8436 7.4436 11.9958 42.5375 1.3997 7.0892 1.1561 5.8650 10.5282 5.6554 4.2882 2.0540 11.3577 1.5427 46.8913 84.3933 55.9990 301.0621 11.2483 6.1410 14.6867 32.6672 0.4829 12.7527 35.3802 106.4048 43.5140 299.0329 19.0115 16.9190 21.7709 67.5586 19.1132 81.2199 29.4804 27.9330 2.4561 2.0335 11.4380 20.3038 0.9253 9.3999 17.0072 9.5320 26.9473 12.5380 50.8590 110.7463 206.0989 10.7397 35.0270 10.9544 19.5268 5.1144 3.7860 21.1706 9.2430 10.8632 15.0131 1.5958 14.1007 7.9751 10.8279 13.8291 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.07 -0.01 0.05 0.07 0.24 -0.13 -0.19 0.19 -0.02 -0.03 0.09 0.05 0.03 -0.14 0.05 -0.04 -0.09 -0.03 -0.05 0.14 -0.01 0.00 -0.04 0.01 0.12 -0.05 0.00 0.08 -0.09 -0.05 -0.15 -0.14 -0.01 0.01 0.04 0.00 0.01 0.03 0.02 0.01 -0.04 -0.02 0.01 0.09 0.02 0.02 -0.05 -0.02 0.02 0.07 0.00 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