Gaussian 09 GINC-KIMIK2075 CBGUSER 000295435 EM64L-G09RevD.01 22-Apr-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 378.5304999999998 0 1 AuxInfo=1/0/N:16,13,15,12,23,21,18,11,14,24,22,20,10,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s10;s11;s9s12;s13s14;s11;s5s8;s4s17;s4;s1s19;s19;s2s21;s20;s3s22s23;s12;s8;s13;s15;s16;s16;s16;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28711.inp" -scrdir="/scratch/" chk=000295435.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 000295435 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 19 20 21 21 22 23 23 20 22 24 18 19 17 9 9 10 17 26 14 11 12 13 16 14 25 15 27 15 28 29 30 31 18 32 33 20 21 23 22 34 24 24 35 1.7108 1.709 1.7081 1.4443 1.3801 1.2135 1.2217 1.2183 1.4318 1.3985 1.0309 1.4828 1.4251 1.4025 1.4005 1.4918 1.4004 1.1049 1.3957 1.0918 1.3992 1.0951 1.101 1.1004 1.1022 1.5338 1.1056 1.112 1.4129 1.3983 1.3928 1.3977 1.0916 1.4023 1.4006 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 17 6 6 7 8 8 11 10 10 13 10 10 14 11 11 15 9 9 12 13 13 14 11 11 11 29 29 30 5 5 8 4 4 4 17 17 32 4 4 20 1 1 19 19 19 22 2 2 21 20 20 24 3 3 22 4 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 17 26 26 7 14 14 11 12 12 13 16 16 14 25 25 15 27 27 12 15 15 14 28 28 29 30 31 30 31 31 8 18 18 17 32 33 32 33 33 20 21 21 19 23 23 22 34 34 21 24 24 24 35 35 22 23 23 118.1905 125.4821 116.4726 117.981 124.8012 117.2121 117.9863 118.7483 121.0693 120.1786 118.9147 121.5626 119.5218 119.068 121.2769 119.6541 121.3535 119.5555 119.0907 119.1859 119.1577 121.6562 118.828 121.024 120.1479 112.2483 112.5289 111.7098 106.1248 107.65 106.1795 124.8354 120.9554 114.191 111.072 112.4456 101.9216 110.9851 110.9286 109.1471 113.3768 125.6833 120.8989 119.2416 120.4477 120.3105 118.3081 121.3252 120.3657 119.276 119.7247 120.9992 118.9086 120.6234 120.4672 119.9914 119.4558 120.5526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 17 17 26 26 10 10 26 26 6 6 7 7 8 8 12 12 8 8 11 11 10 10 16 16 10 10 10 13 13 13 10 10 25 25 11 11 27 27 9 9 12 12 5 5 5 8 8 8 4 4 21 21 4 4 20 20 1 1 19 19 19 19 34 34 2 2 21 21 20 20 35 35 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 10 10 10 10 17 17 17 17 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 17 32 33 20 21 11 12 11 12 5 18 5 18 12 15 12 15 13 16 13 16 14 25 14 25 15 27 15 27 29 30 31 29 30 31 9 15 9 15 14 28 14 28 13 28 13 28 4 32 33 4 32 33 1 23 1 23 22 34 22 34 24 35 24 35 2 24 2 24 3 23 3 23 3 22 3 22 84.1862 -40.8727 -157.6113 -158.6996 23.6264 166.8041 -13.9089 -10.207 169.0799 2.913 -178.6342 179.8833 -1.6638 176.9346 -3.2033 -3.2667 176.5954 178.9179 -1.4411 -0.3756 179.2654 -179.0034 1.3702 0.2734 -179.3529 0.2939 -179.923 -179.3546 0.4285 59.4407 179.0806 -61.5884 -120.9204 -1.2805 118.0505 179.7721 -0.0864 -0.5954 179.5461 -0.1096 179.7862 -179.8937 0.0021 -179.8561 0.2472 0.0025 -179.8942 -161.3978 -35.5224 85.9977 20.083 145.9584 -92.5215 4.2185 -175.9406 -177.9833 1.8577 176.296 -3.3439 -1.2157 179.1444 178.5258 -1.159 -1.3132 179.002 -179.8029 0.0855 -0.1593 179.729 0.1451 -179.6841 -179.7428 0.428 -179.6373 0.1928 0.0479 179.878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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= 15931 NPrTT= 79935 LenC2= 12741 LenP2D= 39039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.56D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00570 0.00650 0.00888 0.01362 0.01493 0.01498 0.01655 0.01746 0.01813 0.01887 0.01993 0.02024 0.02053 0.02070 0.02077 0.02088 0.02090 0.02101 0.02109 0.02110 0.02118 0.02126 0.02130 0.02137 0.02270 0.03459 0.05963 0.07090 0.07254 0.07314 0.09587 0.11742 0.14765 0.15676 0.15873 0.15914 0.16000 0.16001 0.16001 0.16002 0.16041 0.16065 0.20376 0.22334 0.22536 0.23171 0.23549 0.24015 0.24527 0.24662 0.24881 0.24996 0.24998 0.24999 0.25000 0.25001 0.25030 0.25169 0.25694 0.27782 0.28737 0.29607 0.30210 0.32434 0.33144 0.33249 0.33294 0.33403 0.33538 0.33650 0.33784 0.34233 0.34365 0.34607 0.34721 0.34778 0.34888 0.39720 0.39836 0.41135 0.41417 0.41826 0.42069 0.42745 0.43842 0.44815 0.45532 0.45551 0.45700 0.45853 0.46223 0.46662 0.48975 0.52676 0.52710 0.82634 0.95350 0.97829 RFO step: Lambda=-1.06920469D-06. 1 2 0.00087332 0.00000056 0.00000062 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.42213 3.41101 3.41066 2.78686 2.65233 2.38637 2.44217 2.43694 2.68531 2.62129 1.93839 2.80866 2.71028 2.67465 2.67226 2.86789 2.66117 2.06286 2.66137 2.06973 2.66355 2.06415 2.09418 2.08158 2.09396 2.91887 2.08442 2.08450 2.68170 2.67211 2.65168 2.66596 2.06453 2.66348 2.66829 2.06498 2.07075 2.24886 2.03869 1.99553 2.16506 2.05486 2.06326 2.04921 2.12484 2.10913 2.06479 2.11457 2.10383 2.06324 2.11454 2.10541 2.12940 2.07105 2.08274 2.06762 2.07250 2.14306 2.05674 2.13360 2.09284 1.95713 1.93251 1.95730 1.86797 1.87595 1.86821 2.20865 2.10131 1.97226 1.96841 1.96484 1.81874 1.90850 1.90562 1.89395 2.03081 2.17772 2.07464 2.08612 2.08281 2.11417 2.09419 2.12102 2.06790 2.06092 2.11660 2.10566 2.08871 2.09907 2.09540 2.12509 2.06936 2.08872 1.42739 -0.74239 -2.79121 -3.10410 0.04313 3.11285 -0.03394 -0.01252 3.12387 0.01364 3.10788 3.13934 -0.04960 -3.13633 0.00370 0.00416 -3.13899 3.13265 -0.00930 -0.00379 3.13745 -3.13368 0.00830 0.00253 -3.13867 0.00193 -3.14083 -3.13931 0.00112 1.07065 -3.12747 -1.04199 -2.07130 0.01376 2.09924 3.14063 0.00066 -0.00135 -3.14132 0.00110 -3.14150 -3.13931 0.00127 3.14076 0.00015 -0.00246 3.14011 -2.77962 -0.57924 1.49054 0.40606 2.60645 -1.60695 0.04302 -3.11264 -3.10385 0.02366 3.11269 -0.04182 -0.02314 3.10554 3.12023 -0.02156 -0.00731 3.13408 -3.13845 0.00665 0.01567 -3.12241 0.00692 -3.12801 -3.13829 0.00996 3.13843 -0.00962 -0.00297 3.13217 -0.00005 0.00003 0.00004 -0.00037 -0.00017 0.00013 0.00006 0.00003 0.00001 -0.00017 0.00009 0.00005 -0.00015 0.00004 -0.00006 -0.00010 -0.00006 0.00003 0.00001 -0.00001 -0.00015 -0.00002 -0.00004 -0.00002 -0.00005 0.00007 0.00003 0.00006 0.00002 -0.00020 -0.00011 -0.00015 0.00004 -0.00005 -0.00017 0.00003 -0.00023 -0.00004 0.00007 -0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00008 0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00007 0.00010 -0.00007 0.00003 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00006 -0.00012 0.00018 0.00004 -0.00004 -0.00006 -0.00001 0.00007 0.00000 0.00008 -0.00011 0.00003 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00000 -0.00004 0.00004 -0.00006 0.00004 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00006 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00006 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00014 0.00012 0.00016 -0.00028 -0.00010 0.00010 0.00005 0.00006 0.00007 -0.00010 0.00004 -0.00026 -0.00008 0.00003 -0.00006 -0.00007 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00006 -0.00001 0.00005 0.00006 -0.00007 0.00005 -0.00005 -0.00010 0.00000 -0.00012 -0.00006 -0.00003 -0.00053 -0.00008 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-0.00027 -0.00027 0.00012 -0.00031 0.00009 3.42205 3.41113 3.41081 2.78609 2.65207 2.38651 2.44225 2.43700 2.68536 2.62100 1.93855 2.80886 2.70997 2.67476 2.67217 2.86765 2.66108 2.06291 2.66141 2.06972 2.66326 2.06410 2.09410 2.08155 2.09384 2.91905 2.08448 2.08466 2.68178 2.67175 2.65152 2.66570 2.06461 2.66344 2.66799 2.06507 2.07015 2.24878 2.03902 1.99530 2.16505 2.05492 2.06322 2.04907 2.12505 2.10906 2.06494 2.11427 2.10398 2.06304 2.11472 2.10543 2.12942 2.07099 2.08277 2.06751 2.07223 2.14343 2.05647 2.13373 2.09298 1.95709 1.93244 1.95707 1.86814 1.87576 1.86859 2.20850 2.10085 1.97282 1.96857 1.96466 1.81847 1.90841 1.90607 1.89389 2.03106 2.17738 2.07474 2.08621 2.08270 2.11419 2.09405 2.12091 2.06815 2.06092 2.11651 2.10574 2.08856 2.09920 2.09543 2.12499 2.06936 2.08882 1.42760 -0.74204 -2.79054 -3.10306 0.04407 3.11258 -0.03345 -0.01373 3.12343 0.01425 3.10717 3.14088 -0.04939 -3.13742 0.00254 0.00373 -3.13950 3.13342 -0.00866 -0.00378 3.13732 -3.13446 0.00763 0.00255 -3.13855 0.00190 -3.14074 -3.13921 0.00134 1.06997 -3.12801 -1.04224 -2.07212 0.01308 2.09885 3.14053 0.00064 -0.00156 -3.14145 0.00113 3.14154 -3.13940 0.00101 3.14084 0.00040 -0.00246 3.14029 -2.78152 -0.58132 1.48860 0.40539 2.60560 -1.60767 0.04306 -3.11305 -3.10373 0.02335 3.11296 -0.04139 -0.02297 3.10587 3.11997 -0.02178 -0.00714 3.13429 -3.13798 0.00678 0.01598 -3.12245 0.00671 -3.12863 -3.13815 0.00969 3.13815 -0.00949 -0.00328 3.13226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000062 0.004129 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007707e-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 R36 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 19 20 21 21 22 23 23 20 22 24 18 19 17 9 9 10 17 26 14 11 12 13 16 14 25 15 27 15 28 29 30 31 18 32 33 20 21 23 22 34 24 24 35 1.8109 1.805 1.8048 1.4747 1.4036 1.2628 1.2923 1.2896 1.421 1.3871 1.0257 1.4863 1.4342 1.4154 1.4141 1.5176 1.4082 1.0916 1.4083 1.0953 1.4095 1.0923 1.1082 1.1015 1.1081 1.5446 1.103 1.1031 1.4191 1.414 1.4032 1.4108 1.0925 1.4095 1.412 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 18 10 10 17 6 6 7 8 8 11 10 10 13 10 10 14 11 11 15 9 9 12 13 13 14 11 11 11 29 29 30 5 5 8 4 4 4 17 17 32 4 4 20 1 1 19 19 19 22 2 2 21 20 20 24 3 3 22 4 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 17 26 26 7 14 14 11 12 12 13 16 16 14 25 25 15 27 27 12 15 15 14 28 28 29 30 31 30 31 31 8 18 18 17 32 33 32 33 33 20 21 21 19 23 23 22 34 34 21 24 24 24 35 35 22 23 23 118.6453 128.8504 116.8086 114.3353 124.0488 117.735 118.2162 117.4108 121.7445 120.8441 118.3037 121.1558 120.5405 118.2152 121.154 120.6309 122.0054 118.6624 119.3321 118.4662 118.7453 122.7885 117.8428 122.2464 119.9108 112.1353 110.7245 112.1452 107.027 107.4837 107.0403 126.5462 120.3965 113.0023 112.7814 112.577 104.2061 109.3488 109.1842 108.5154 116.3569 124.7743 118.8681 119.526 119.3364 121.1327 119.9883 121.5255 118.4822 118.0818 121.2724 120.6454 119.6745 120.2679 120.0576 121.7586 118.5655 119.6748 -DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 18 18 17 17 26 26 10 10 26 26 6 6 7 7 8 8 12 12 8 8 11 11 10 10 16 16 10 10 10 13 13 13 10 10 25 25 11 11 27 27 9 9 12 12 5 5 5 8 8 8 4 4 21 21 4 4 20 20 1 1 19 19 19 19 34 34 2 2 21 21 20 20 35 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 10 10 10 10 17 17 17 17 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 17 32 33 20 21 11 12 11 12 5 18 5 18 12 15 12 15 13 16 13 16 14 25 14 25 15 27 15 27 29 30 31 29 30 31 9 15 9 15 14 28 14 28 13 28 13 28 4 32 33 4 32 33 1 23 1 23 22 34 22 34 24 35 24 35 2 24 2 24 3 23 3 23 3 22 3 81.7832 -42.5357 -159.9243 -177.8518 2.471 178.3533 -1.9449 -0.7172 178.9847 0.7813 178.0685 179.8707 -2.842 -179.6985 0.2122 0.2385 -179.8508 179.4877 -0.5327 -0.217 179.7626 -179.5468 0.4755 0.1449 -179.8328 0.1107 -179.9564 -179.869 0.0639 61.3439 -179.1906 -59.7017 -118.6769 0.7885 120.2774 179.9447 0.0379 -0.0775 -179.9843 0.0631 180.0054 -179.8693 0.073 179.9524 0.0087 -0.141 179.9153 -159.2608 -33.188 85.4018 23.2658 149.3386 -92.0717 2.4651 -178.3414 -177.8377 1.3558 178.344 -2.3961 -1.3257 177.9342 178.7763 -1.2352 -0.4187 179.5698 -179.8199 0.3812 0.8977 -178.9011 0.3967 -179.2216 -179.8109 0.5708 179.8185 -0.551 -0.1701 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.5304999999998 AuxInfo=1/0/N:16,13,15,12,23,21,18,11,14,24,22,20,10,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s10;s11;s9s12;s13s14;s11;s5s8;s4s17;s4;s1s19;s19;s2s21;s20;s3s22s23;s12;s8;s13;s15;s16;s16;s16;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206014 0.000000 5.381120 3.103521 0.000000 2.807160 5.156467 5.862611 0.000000 5.802168 6.291801 7.926411 3.567227 0.000000 9.438201 10.758514 11.597399 8.634827 5.965880 0.000000 8.883976 9.716610 11.034115 7.488909 4.324660 2.162328 0.000000 3.905170 6.423886 7.112181 2.666608 2.316716 6.013572 5.070051 0.000000 8.556346 9.818823 10.805878 7.538026 4.759943 1.221719 1.218257 4.954593 0.000000 4.794507 7.276517 7.809987 4.063713 2.928210 4.727175 4.142800 1.431801 3.770879 0.000000 4.619180 7.815899 7.801369 4.745536 4.324261 4.958207 4.974429 2.458373 4.282050 1.425068 0.000000 6.160697 7.903480 8.789078 5.072552 2.801959 3.570759 2.742111 2.467706 2.486969 1.402466 2.450942 0.000000 5.898027 8.869116 8.784898 6.134011 5.270006 4.121389 4.723356 3.734317 3.761457 2.433584 1.400534 2.807295 0.000000 7.146535 8.942176 9.654543 6.383615 4.134848 2.312635 2.319138 3.737122 1.482844 2.415836 2.799219 1.400354 2.406023 0.000000 7.054040 9.396378 9.667709 6.849756 5.212114 2.727372 3.572384 4.247763 2.485651 2.816301 2.437915 2.444490 1.395653 1.399231 0.000000 3.470329 7.591192 7.077609 4.413115 5.117854 6.415689 6.444571 2.894764 5.773487 2.545914 1.491769 3.826332 2.499173 4.290728 3.793344 0.000000 4.609194 5.943816 7.217819 2.455863 1.213479 6.476190 5.103230 1.398514 5.308847 2.516042 3.769261 2.981483 4.940003 4.376892 5.201644 4.266270 0.000000 4.171033 5.441228 6.773307 1.444271 2.395761 8.007227 6.583889 2.462975 6.836811 3.840188 4.892467 4.494625 6.191922 5.886190 6.625673 4.993431 1.533770 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7.400959 5.837109 2.175183 1.103029 2.704834 4.077843 2.686028 4.036168 5.071586 5.055574 4.728502 3.447646 7.890966 8.473337 5.616371 6.922207 5.430544 0.000000 4.727068 6.493906 7.884652 2.046968 2.927824 8.556306 7.089549 2.968174 7.331012 4.297154 5.253710 5.000938 6.568501 6.365309 7.068800 5.231007 2.173090 1.103071 3.314085 4.431118 3.942518 5.341351 5.711104 6.091780 4.738905 2.922473 7.377134 8.144720 4.708363 6.291021 5.087671 1.790586 0.000000 4.988970 2.852471 4.971832 2.794915 3.371764 8.586966 7.105402 3.706318 7.395402 4.766203 5.714130 5.282080 6.900955 6.548580 7.287786 5.816620 2.982120 2.626304 2.192835 3.443232 1.092504 2.157276 3.919557 3.427029 4.971502 3.817188 7.714279 8.308750 5.962766 6.811229 5.122493 2.124344 3.675577 0.000000 2.911423 4.983491 2.893844 4.567816 7.555635 11.296334 10.651018 6.181835 10.380786 7.003943 6.901504 8.172220 8.016882 9.099462 9.062835 5.942551 6.520692 5.891000 3.447133 2.169981 3.920393 3.430851 1.092739 2.175651 8.501308 5.448341 8.217258 9.969510 6.123595 6.354167 4.876668 6.095419 6.594408 5.012233 0.000000 0.2657360 0.0899633 0.0819067 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= 257 257 257 257 257 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 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= 15931 NPrTT= 79935 LenC2= 12682 LenP2D= 38649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 257 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2366.66939736651 -2366.08809159520 0.581305771304 -2364.52131828447 1.566773310735 -2366.94328152744 -2.421963242970 -2367.04048075682 -0.097199229378 -2366.96726941546 0.073211341352 -2367.14881089148 -0.181541476014 -2367.17263476570 -0.023823874221 -2367.17417185622 -0.001537090524 -2367.17489728747 -0.000725431251 -2367.17491743938 -0.000020151911 -2367.17492574087 -0.000008301486 -2367.17492844962 -0.000002708746 -2367.17503764566 -0.000109196048 -2367.17503923128 -0.000001585613 -2367.17503868060 0.000000550676 -2367.17504100690 -0.000002326303 -2367.17504202880 -0.000001021894 -2367.17504213721 -0.000000108410 -2367.17504214015 -0.000000002941 -2367.17504214016 -0.000000000012 -2367.17504214029 -0.000000000126 -2367.17504214 22 2.360459868579e+03 -1.042389535318e+04 3.276227054949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267440 IEndB= 267440 NGot= 402653184 MDV= 402484467 LenX= 402484467 LenY= 402402230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60486985e+00 -7.48626541e-01 2.21685645e+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 33 34 35 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017509789 -0.033156182 0.031309712 -0.019484019 0.031557580 -0.032799570 -0.020329039 0.040034574 0.023591233 -0.001894317 -0.007863754 0.001895639 0.021918436 0.015569578 -0.066372031 0.086515365 0.036133465 0.017726155 -0.036968916 -0.025795111 -0.086540815 0.004255799 0.002286358 0.005689028 -0.041026757 -0.008602374 0.057212141 -0.009764629 -0.004175128 0.001130855 -0.001072674 -0.000952848 0.000789779 0.001006124 -0.002467919 -0.021340998 0.003512778 0.001159780 0.002175299 -0.007193420 -0.001094635 0.009350165 0.016084622 0.005686259 -0.000802809 -0.006303025 -0.000119144 0.009831013 -0.019377643 -0.014023630 0.058268850 -0.002910159 -0.015763899 -0.002723845 0.000715255 -0.000475515 0.008606819 -0.018722394 0.026358367 -0.019931636 0.002161505 -0.004371191 -0.002194724 0.012674541 -0.020470237 0.016389853 0.000702741 0.000383400 0.004728671 0.012968070 -0.025800803 -0.009793753 0.003340877 0.001919238 0.009074953 -0.001005582 0.000836553 -0.006423042 -0.000433854 0.000043115 0.002268373 -0.001108490 -0.000450254 -0.001425365 -0.002726538 -0.003382403 0.000463441 0.002949604 0.000626307 -0.000472286 -0.003223172 0.000236028 -0.000588114 0.004922290 -0.002107836 -0.001715318 0.003419573 0.005720020 -0.006446421 -0.001170843 0.002153166 -0.000049607 0.000058102 0.000369075 -0.000881646 0.086540815 0.020788544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2367.21227824956 -2367.21237818343 -0.000099933872 -2367.21237743412 0.000000749309 -2367.21255424196 -0.000176807844 -2367.21253204731 0.000022194648 -2367.21255763182 -0.000025584508 -2367.21255567534 0.000001956485 -2367.21255806603 -0.000002390690 -2367.21255817682 -0.000000110789 -2367.21255817696 -0.000000000146 -2367.21255817698 -0.000000000022 -2367.21255817704 -0.000000000053 -2367.21255818 12 2.358858171635e+03 -1.030894400858e+04 3.219725818715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267440 IEndB= 267440 NGot= 402653184 MDV= 402484467 LenX= 402484467 LenY= 402402230 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V -100.737726 -100.733380 -100.732748 -18.848594 -18.799326 -18.798795 -18.776333 -14.209933 -14.075659 -10.042713 -10.022898 -10.009188 -10.005382 -10.005361 -10.003115 -9.989633 -9.978948 -9.964371 -9.962416 -9.958507 -9.940087 -9.939765 -9.937619 -9.929622 -9.216457 -9.212243 -9.211607 -7.042622 -7.038530 -7.037913 -7.028516 -7.027707 -7.024135 -7.023471 -7.023431 -7.022890 -1.108543 -1.026347 -0.987825 -0.953082 -0.901365 -0.866349 -0.830136 -0.820599 -0.805408 -0.779833 -0.761266 -0.737337 -0.716688 -0.705268 -0.692444 -0.675317 -0.629609 -0.612712 -0.604184 -0.575635 -0.566596 -0.550939 -0.529371 -0.507192 -0.500777 -0.484732 -0.471264 -0.467670 -0.458590 -0.457113 -0.451000 -0.443526 -0.440004 -0.428622 -0.425959 -0.418975 -0.416108 -0.408745 -0.395913 -0.391933 -0.388703 -0.381267 -0.379517 -0.366752 -0.356075 -0.349349 -0.345364 -0.340013 -0.335696 -0.318498 -0.305982 -0.304205 -0.298152 -0.290203 -0.286297 -0.267744 -0.259257 -0.258843 -0.255681 -0.245283 -0.236729 -0.231258 -0.229251 -0.137448 -0.092260 -0.084675 -0.077016 -0.073138 -0.056387 -0.044166 -0.032995 -0.010368 0.016364 0.038319 0.052636 0.054453 0.062246 0.075790 0.081884 0.100722 0.105218 0.110487 0.117118 0.121180 0.125375 0.134042 0.138994 0.142042 0.148772 0.153924 0.159686 0.165143 0.173326 0.177079 0.194532 0.201089 0.208823 0.209655 0.218303 0.221663 0.237337 0.246760 0.249263 0.260781 0.269431 0.275365 0.284102 0.286723 0.292157 0.299447 0.304785 0.313632 0.314694 0.322371 0.325381 0.331877 0.334797 0.336609 0.341172 0.342505 0.347287 0.352449 0.357335 0.359681 0.366893 0.373078 0.374791 0.377576 0.386200 0.390691 0.395414 0.396807 0.412635 0.418691 0.432100 0.447328 0.464378 0.479356 0.484812 0.488551 0.493915 0.498401 0.505225 0.516929 0.528135 0.529079 0.542198 0.557000 0.561747 0.566243 0.582076 0.590221 0.595887 0.613579 0.624780 0.629816 0.633101 0.641586 0.658238 0.660559 0.671517 0.678576 0.680319 0.689661 0.696878 0.717113 0.719023 0.733962 0.743778 0.760894 0.778004 0.791212 0.808955 0.822519 0.840560 0.842379 0.856434 0.863379 0.871915 0.887486 0.893675 0.912116 0.915596 0.943050 0.951141 0.960315 0.979374 0.987283 1.001172 1.009490 1.042877 1.047322 1.057187 1.065721 1.096956 1.122425 1.131104 1.149216 1.165389 1.186213 1.199590 1.215892 1.260188 1.275616 1.335153 1.355724 1.368795 1.388592 1.395917 1.459407 1.550226 1.680874 1.750551 1.759609 5.830051 5.831468 5.854471 5.866805 5.869915 5.880541 5.885302 5.895030 5.934349 8.699749 8.823312 8.887081 22.190482 22.258269 22.393518 22.461702 22.525409 22.535406 22.549250 22.556633 22.603138 22.608784 22.640234 22.646868 22.679299 22.736868 22.755463 31.345127 31.478615 41.450068 41.514116 41.521236 41.557339 217.590634 217.730344 217.802080 137.016905 137.016846 137.016866 29.116095 29.116709 29.116847 29.117125 22.046801 22.044074 15.957107 15.956301 15.955829 15.955745 15.955371 15.956524 15.955857 15.954032 15.954099 15.953700 15.955320 15.954158 15.954495 15.952692 15.955496 21.398518 21.398332 21.398320 20.478986 20.478630 20.478607 20.497853 20.498552 20.497964 20.498338 20.498048 20.498288 2.498152 2.488621 2.512814 2.820065 2.091934 1.882327 2.435524 1.650355 2.721907 2.528166 1.753539 1.802916 1.970608 1.993145 1.675118 2.191470 1.784939 1.751433 1.575082 1.947223 1.513467 1.702153 1.717879 2.170387 1.421979 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97486 1.00990 1.09292 0.92591 1.80167 1.79295 1.79257 0.22768 0.22799 0.22796 0.90627 0.79954 0.79567 0.95235 0.76287 0.74548 0.74385 1.22399 0.97496 1.00971 1.09520 0.92317 1.80223 1.79272 1.79222 0.22751 0.22794 0.22798 0.91504 0.79749 0.79143 0.94923 0.75040 0.73772 0.74385 1.22400 0.97489 1.00986 1.09469 0.92160 1.79825 1.78741 1.80154 0.22791 0.22843 0.22714 0.86360 0.72913 0.91122 0.87913 0.65853 0.90514 1.13233 0.85935 0.94303 0.91374 1.24307 1.10343 1.08268 0.44163 0.28935 0.27210 1.13254 0.85915 0.97643 0.86380 1.27010 1.04350 1.05842 0.41310 0.37644 0.23057 1.13276 0.85883 0.99115 0.92955 0.90005 1.02422 1.36173 0.21072 0.35240 0.44728 1.13277 0.85881 0.99250 0.93006 1.24236 1.06875 0.97328 0.38938 0.37332 0.23521 1.15912 0.83111 0.82142 0.75800 0.99600 1.12635 1.00557 0.17642 0.43183 0.16288 1.15967 0.83046 0.89499 0.64816 0.96241 0.96094 0.98351 0.11897 0.28856 0.13296 1.17436 0.81397 0.75962 0.36320 0.80926 0.81962 0.95000 -0.05279 0.16851 -0.18012 1.17439 0.81393 0.75576 0.40739 0.90318 0.78227 0.89110 -0.02091 0.18233 -0.16092 1.17431 0.81396 0.75012 0.60042 0.89112 0.77182 0.97285 0.11415 0.19780 0.19835 1.17438 0.81405 0.75311 0.55363 0.89403 0.78067 0.94138 0.04338 0.21766 0.17987 1.17439 0.81391 0.76612 0.38543 0.89183 0.84658 0.83532 -0.15242 0.18057 -0.14837 1.17437 0.81405 0.75473 0.56179 0.94235 0.77505 0.90164 0.16805 0.20795 0.09777 1.17417 0.81429 0.71970 0.75313 0.92418 0.92496 0.89087 0.23444 0.21286 0.18881 1.17452 0.81414 0.78948 0.25792 0.87657 0.76413 0.84906 0.07800 0.14797 0.07844 1.17439 0.81402 0.74487 0.69237 0.89866 0.97237 0.73078 0.12025 0.22902 0.08378 1.17441 0.81400 0.77381 0.24366 0.82469 0.79444 0.92695 0.16970 -0.00623 -0.27333 1.17440 0.81395 0.73651 0.72758 0.87265 0.84844 0.84054 0.22687 0.09816 0.01230 1.17428 0.81409 0.74782 0.50615 0.83328 0.87254 0.94158 0.19056 -0.00729 0.19944 1.17444 0.81393 0.73882 0.69695 0.85567 0.84583 0.84873 0.18817 0.04511 -0.10355 1.17436 0.81406 0.75345 0.50853 0.80724 0.86823 0.94805 0.17066 -0.01416 0.15405 1.17441 0.81398 0.73811 0.68351 0.83956 0.80846 0.91113 0.18610 0.03762 -0.07206 0.49541 0.15108 0.48663 0.12766 0.51475 0.24120 0.50617 0.20473 0.50553 0.25376 0.50959 0.23947 0.50545 0.25094 0.50830 0.23824 0.50742 0.21240 0.50760 0.20302 0.50539 0.20672 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.004436 0.017225 0.013692 -0.280714 -0.224049 -0.208688 -0.196442 -0.468702 0.019379 0.374375 0.271469 -0.484912 -0.352172 0.406644 -0.397748 -0.837404 0.169765 -0.460503 0.557912 -0.351398 -0.272467 -0.104101 -0.184455 -0.120827 0.353514 0.385713 0.244051 0.289099 0.240706 0.250946 0.243607 0.253466 0.280181 0.289383 0.287891 0.00000 -1.25813760e+00 -1.06220695e+00 2.49016150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1979 -2.6999 6.3294 7.5879 -182.5421 -159.1107 -174.3998 0.6985 28.4332 2.5220 -10.5246 12.9069 -2.3823 0.6985 28.4332 2.5220 10.4241 13.2634 159.8165 54.2782 -21.3869 148.4924 -37.8646 20.3578 4.7390 -8.7054 -11881.8296 -2585.1512 -3578.5792 829.1950 2026.6566 935.8712 30.3456 1605.1522 -27.4783 -2311.3537 -2635.9873 -983.5758 115.9617 465.2465 253.7958 0 -2367.2125582 6.082E-9 8.72E-5 -7.8247561,9.5959396,-1.7711836,0.5193416,21.1393914,1.8750788 C01 [X(C15H11Cl3N2O4)] -1.2581376 -1.0622069 2.4901615 @ -0.000001575 0.000047403 -0.000010958 -0.000026591 0.000016462 -0.000012693 -0.000020222 0.000033109 0.000003005 0.000047888 -0.000004172 -0.000266749 0.000040775 -0.000072497 -0.000131495 0.000035570 0.000056843 -0.000023993 -0.000024672 0.000024107 -0.000040175 0.000032969 0.000076944 -0.000175520 0.000029736 -0.000098161 0.000005219 0.000050027 -0.000079077 0.000132530 0.000008669 0.000017436 -0.000046068 0.000059646 0.000053048 -0.000084233 -0.000093340 -0.000001645 -0.000025648 -0.000147571 -0.000023669 0.000270608 0.000080612 0.000025321 -0.000179644 -0.000002096 0.000019172 -0.000006425 0.000020186 0.000192192 0.000411226 -0.000063713 0.000104143 0.000226506 0.000002488 0.000011956 -0.000157900 -0.000061034 0.000067970 0.000018473 -0.000019747 -0.000001296 0.000110926 0.000070577 -0.000163464 0.000076585 0.000008245 0.000026818 -0.000087158 0.000102818 -0.000182672 0.000047039 -0.000005893 -0.000005936 -0.000036801 -0.000068608 -0.000071729 0.000048879 -0.000001163 -0.000004959 -0.000011247 -0.000021354 0.000007818 -0.000012251 -0.000008075 0.000047337 -0.000021790 0.000028270 -0.000005207 -0.000034879 0.000036430 -0.000035046 -0.000047534 -0.000033170 0.000023870 0.000008399 -0.000063596 -0.000073318 0.000039743 0.000012017 -0.000044458 -0.000023618 -0.000004503 0.000015357 0.000037641 378.5304999999998 AuxInfo=1/0/N:16,13,15,12,23,21,18,11,14,24,22,20,10,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s10;s11;s9s12;s13s14;s11;s5s8;s4s17;s4;s1s19;s19;s2s21;s20;s3s22s23;s12;s8;s13;s15;s16;s16;s16;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295435 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11Cl3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.5304999999998 0 1 AuxInfo=1/0/N:16,13,15,12,23,21,18,11,14,24,22,20,10,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s10;s11;s9s12;s13s14;s11;s5s8;s4s17;s4;s1s19;s19;s2s21;s20;s3s22s23;s12;s8;s13;s15;s16;s16;s16;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29434.inp" -scrdir="/scratch/" chk=000295435-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 000295435 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000452 0.000107 0.115367 0.029014 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.638971e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2363.1475324690 286 656 286 99 99 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 0 378.5304999999998 AuxInfo=1/0/N:16,13,15,12,23,21,18,11,14,24,22,20,10,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s10;s11;s9s12;s13s14;s11;s5s8;s4s17;s4;s1s19;s19;s2s21;s20;s3s22s23;s12;s8;s13;s15;s16;s16;s16;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.419590 0.000000 5.536950 3.296453 0.000000 2.952479 5.260213 6.039547 0.000000 6.412165 5.900172 8.069594 3.659666 0.000000 10.391026 10.020920 11.673047 8.768695 6.199890 0.000000 9.730242 8.741202 10.869579 7.591727 4.434490 2.280213 0.000000 4.701579 6.109222 7.329664 2.711555 2.367479 6.090888 5.103975 0.000000 9.425818 8.985614 10.771123 7.610873 4.911680 1.292343 1.289573 4.964949 0.000000 5.676689 6.850408 8.036870 4.086121 3.031909 4.802938 4.183647 1.421007 3.779219 0.000000 5.541809 7.545413 8.195692 4.711021 4.440225 5.035204 5.042827 2.439822 4.302775 1.434217 0.000000 7.022007 7.258325 8.865331 5.137974 2.931537 3.644834 2.769076 2.477674 2.487442 1.415363 2.478254 0.000000 6.824547 8.519805 9.162932 6.115603 5.414786 4.174301 4.797005 3.727457 3.772803 2.445385 1.414099 2.830527 0.000000 8.035778 8.265823 9.744398 6.433407 4.290403 2.380539 2.384200 3.741815 1.486278 2.423022 2.816497 1.408231 2.413351 0.000000 7.985795 8.869383 9.908324 6.879433 5.384142 2.767087 3.649809 4.261607 2.492109 2.841369 2.468622 2.473774 1.408334 1.409488 0.000000 4.372184 7.581170 7.670497 4.305733 5.206529 6.519757 6.532766 2.873837 5.820348 2.571452 1.517624 3.872081 2.546351 4.334080 3.853772 0.000000 5.178956 5.666210 7.380832 2.514901 1.262812 6.627699 5.186018 1.387126 5.387693 2.533041 3.774714 3.038554 4.969760 4.441729 5.267239 4.239479 0.000000 4.414971 5.452072 6.945513 1.474744 2.440154 8.165351 6.703218 2.446301 6.930231 3.833758 4.839664 4.553674 6.168672 5.944184 6.660454 4.869352 1.544600 0.000000 2.797531 4.091608 4.640512 1.403555 4.270702 9.115258 8.000822 3.366215 7.993632 4.574962 5.092341 5.600376 6.435264 6.825717 7.215963 4.634390 3.253103 2.475758 0.000000 1.810912 4.609138 4.084522 2.398405 5.584012 9.905152 9.036952 4.274266 8.873629 5.323696 5.487946 6.502790 6.783689 7.599572 7.754865 4.678185 4.486509 3.753894 1.419097 0.000000 4.108703 2.765105 4.126824 2.496657 4.121746 9.019324 7.747463 3.837006 7.879413 4.915134 5.623971 5.666930 6.856670 6.882669 7.432207 5.461614 3.442898 2.920503 1.414021 2.439442 0.000000 4.615125 1.805030 2.814586 3.763361 5.351743 9.742558 8.594612 5.004277 8.679411 5.904665 6.451085 6.624922 7.576311 7.713172 8.166410 6.217297 4.755510 4.330555 2.446193 2.804508 1.410765 0.000000 2.781788 4.116479 2.772786 3.701952 6.545038 10.567816 9.772696 5.347972 9.590972 6.249668 6.333976 7.353004 7.511190 8.359383 8.461578 5.543544 5.558647 4.932189 2.458031 1.403209 2.827662 2.439439 0.000000 4.099626 2.808208 1.804843 4.236385 6.449840 10.497116 9.574808 5.661644 9.506503 6.511798 6.780458 7.412622 7.888729 8.416974 8.659859 6.263123 5.673194 5.166162 2.835996 2.434039 2.450288 1.409456 1.412000 0.000000 7.407806 7.030823 9.000734 5.158891 2.224497 3.980553 2.438651 2.741502 2.697952 2.189405 3.473206 1.091617 3.922043 2.177433 3.457270 4.758562 2.765054 4.299722 5.652581 6.733198 5.550770 6.567333 7.593189 7.524298 0.000000 3.730821 6.153044 6.936065 2.169666 3.218975 6.895812 6.078175 1.025749 5.838480 2.094327 2.568958 3.376139 3.975966 4.516869 4.790421 2.408951 2.036890 2.462738 2.862400 3.536744 3.672878 4.803069 4.701374 5.239777 3.754251 0.000000 7.053463 9.194327 9.500677 6.775591 6.451476 4.833224 5.768098 4.601210 4.655179 3.436110 2.164490 3.925774 1.095255 3.409037 2.166617 2.732613 5.912425 7.000923 7.038958 7.190309 7.551699 8.177507 7.846028 8.323815 5.017298 4.667260 0.000000 8.968140 9.752824 10.748639 7.965413 6.383923 2.424606 3.973408 5.353803 2.692618 3.933353 3.466700 3.452629 2.195018 2.171453 1.092300 4.740484 6.338284 7.747553 8.270752 8.764147 8.455171 9.124379 9.411771 9.588293 4.343305 5.868357 2.527868 0.000000 4.056891 7.998899 8.104809 3.989298 5.199877 7.090232 6.945595 2.886534 6.326424 2.918761 2.190589 4.254226 3.283197 4.865045 4.512557 1.108195 4.147579 4.563881 4.599671 4.666301 5.619363 6.525901 5.726452 6.581670 5.031248 2.251529 3.495609 5.419873 0.000000 4.906796 8.373104 8.159342 5.308429 6.267425 6.802059 7.152539 3.960210 6.288537 3.480813 2.167877 4.645870 2.632741 4.829600 4.040088 1.101527 5.333965 5.955452 5.548362 5.390117 6.385249 7.009445 6.118581 6.899666 5.621165 3.501502 2.353528 4.737648 1.776614 0.000000 3.619594 6.671484 6.573493 3.778107 5.163858 7.092956 6.937246 2.872213 6.323599 2.908068 2.190621 4.244869 3.292460 4.862732 4.518461 1.108076 4.117234 4.559507 3.820229 3.722801 4.626435 5.250652 4.478674 5.196449 5.017641 2.249325 3.511506 5.429129 1.787114 1.776671 0.000000 5.031003 4.905033 6.759408 2.154202 2.621000 8.676445 7.026960 3.318483 7.409893 4.632407 5.732360 5.161827 7.018524 6.564621 7.400959 5.837109 2.175183 1.103029 2.704834 4.077843 2.686027 4.036167 5.071586 5.055574 4.728503 3.447646 7.890966 8.473336 5.616371 6.922207 5.430544 0.000000 4.727068 6.493906 7.884651 2.046967 2.927823 8.556305 7.089549 2.968173 7.331012 4.297153 5.253709 5.000938 6.568500 6.365308 7.068799 5.231007 2.173089 1.103071 3.314085 4.431118 3.942518 5.341350 5.711104 6.091780 4.738905 2.922473 7.377134 8.144719 4.708363 6.291021 5.087671 1.790586 0.000000 4.988970 2.852472 4.971831 2.794916 3.371763 8.586966 7.105402 3.706318 7.395403 4.766203 5.714130 5.282081 6.900954 6.548580 7.287786 5.816620 2.982119 2.626303 2.192836 3.443232 1.092503 2.157276 3.919557 3.427030 4.971502 3.817188 7.714279 8.308749 5.962766 6.811229 5.122493 2.124343 3.675576 0.000000 2.911423 4.983491 2.893844 4.567816 7.555635 11.296334 10.651018 6.181835 10.380786 7.003943 6.901504 8.172221 8.016882 9.099462 9.062835 5.942550 6.520692 5.891001 3.447133 2.169981 3.920394 3.430852 1.092739 2.175651 8.501309 5.448341 8.217258 9.969510 6.123595 6.354167 4.876667 6.095419 6.594408 5.012234 0.000000 C15H11Cl3N2O4 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 0 378.5304999999998 AuxInfo=1/0/N:16,13,15,12,23,21,18,11,14,24,22,20,10,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s10;s11;s9s12;s13s14;s11;s5s8;s4s17;s4;s1s19;s19;s2s21;s20;s3s22s23;s12;s8;s13;s15;s16;s16;s16;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2657360 0.0899633 0.0819067 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= 15931 NPrTT= 79935 LenC2= 12682 LenP2D= 38649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 256 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2366.70562349719 -2366.02857506971 0.677048427477 -2364.51808996011 1.510485109604 -2366.94094195631 -2.422851996201 -2366.97036533081 -0.029423374507 -2366.99226149582 -0.021896165010 -2367.18266887624 -0.190407380413 -2367.20694534733 -0.024276471097 -2367.21133713064 -0.004391783310 -2367.21227374049 -0.000936609852 -2367.21230710734 -0.000033366842 -2367.21232014452 -0.000013037187 -2367.21252779227 -0.000207647744 -2367.21251054470 0.000017247571 -2367.21253030557 -0.000019760871 -2367.21253258562 -0.000002280057 -2367.21253542327 -0.000002837644 -2367.21253616317 -0.000000739901 -2367.21253619189 -0.000000028722 -2367.21253619329 -0.000000001400 -2367.21253619339 -0.000000000097 -2367.21253619352 -0.000000000135 -2367.21253619 22 2.358858097940e+03 -1.030894394318e+04 3.219725776578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267904 IEndB= 267904 NGot= 402653184 MDV= 402484003 LenX= 402484003 LenY= 402401766 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.63D+02 8.79D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.57D+02 6.64D+00. 105 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.53D+00 2.12D-01. 105 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.77D-03 4.52D-03. 97 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 8.28D-07 6.70D-05. 29 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 9.94D-11 8.60D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.07D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 549 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.237 -14.770 236.614 6.239 -21.768 190.363 423.730 -39.634 506.417 0.952 -87.872 417.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5030.900S 2018-04-22T20:14:16.000+02:00 -100.73772 -100.73338 -100.73276 -18.84858 -18.79933 -18.79880 -18.77634 -14.20993 -14.07566 -10.04272 -10.02289 -10.00918 -10.00538 -10.00535 -10.00312 -9.98964 -9.97896 -9.96436 -9.96241 -9.95851 -9.94010 -9.93978 -9.93764 -9.92963 -9.21645 -9.21224 -9.21161 -7.04261 -7.03852 -7.03792 -7.02851 -7.02770 -7.02413 -7.02347 -7.02344 -7.02290 -1.10855 -1.02634 -0.98783 -0.95309 -0.90137 -0.86634 -0.83013 -0.82062 -0.80541 -0.77983 -0.76127 -0.73734 -0.71669 -0.70527 -0.69245 -0.67532 -0.62961 -0.61271 -0.60418 -0.57563 -0.56660 -0.55094 -0.52937 -0.50720 -0.50077 -0.48474 -0.47126 -0.46767 -0.45859 -0.45712 -0.45100 -0.44353 -0.44000 -0.42863 -0.42595 -0.41897 -0.41611 -0.40874 -0.39591 -0.39193 -0.38870 -0.38127 -0.37952 -0.36675 -0.35608 -0.34935 -0.34537 -0.34001 -0.33569 -0.31849 -0.30598 -0.30421 -0.29815 -0.29020 -0.28629 -0.26775 -0.25925 -0.25885 -0.25569 -0.24528 -0.23673 -0.23126 -0.22925 -0.13745 -0.09226 -0.08468 -0.07701 -0.07313 -0.05639 -0.04416 -0.03300 -0.01036 0.01638 0.03832 0.05263 0.05443 0.06226 0.07579 0.08188 0.10073 0.10522 0.11049 0.11712 0.12117 0.12538 0.13404 0.13899 0.14204 0.14876 0.15392 0.15969 0.16514 0.17334 0.17710 0.19456 0.20108 0.20882 0.20967 0.21833 0.22166 0.23733 0.24682 0.24929 0.26078 0.26941 0.27539 0.28412 0.28671 0.29215 0.29945 0.30479 0.31364 0.31472 0.32238 0.32538 0.33187 0.33477 0.33660 0.34119 0.34251 0.34728 0.35245 0.35736 0.35972 0.36691 0.37309 0.37467 0.37759 0.38615 0.39072 0.39543 0.39680 0.41263 0.41869 0.43210 0.44730 0.46435 0.47936 0.48482 0.48854 0.49392 0.49836 0.50524 0.51693 0.52814 0.52908 0.54220 0.55698 0.56174 0.56624 0.58207 0.59022 0.59590 0.61358 0.62478 0.62980 0.63311 0.64159 0.65821 0.66057 0.67152 0.67858 0.68033 0.68964 0.69686 0.71709 0.71901 0.73396 0.74379 0.76086 0.77800 0.79119 0.80894 0.82250 0.84054 0.84236 0.85644 0.86338 0.87192 0.88749 0.89368 0.91212 0.91561 0.94306 0.95118 0.96032 0.97939 0.98731 1.00118 1.00952 1.04288 1.04733 1.05719 1.06574 1.09697 1.12247 1.13112 1.14928 1.16541 1.18623 1.19962 1.21588 1.26022 1.27565 1.33515 1.35571 1.36878 1.38857 1.39591 1.45938 1.55023 1.68087 1.75057 1.75961 5.83004 5.83146 5.85447 5.86679 5.86991 5.88054 5.88529 5.89503 5.93433 8.69974 8.82332 8.88707 22.19049 22.25826 22.39352 22.46171 22.52540 22.53541 22.54925 22.55663 22.60314 22.60878 22.64024 22.64686 22.67929 22.73687 22.75545 31.34512 31.47861 41.45006 41.51413 41.52123 41.55733 217.59063 217.73035 217.80208 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.004584 0.017158 0.013694 -0.280728 -0.224063 -0.208681 -0.196437 -0.468569 0.019403 0.373983 0.271809 -0.485178 -0.352027 0.406735 -0.397807 -0.837423 0.169718 -0.460475 0.557924 -0.351182 -0.272472 -0.104006 -0.184531 -0.120826 0.353566 0.385727 0.244031 0.289121 0.240697 0.250951 0.243587 0.253447 0.280170 0.289361 0.287908 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 23 24 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C -0.004584 0.017158 0.013694 -0.280728 -0.224063 -0.208681 -0.196437 -0.082843 0.019403 0.373983 0.271809 -0.131612 -0.107996 0.406735 -0.108686 -0.102187 0.169718 0.073142 0.557924 -0.351182 0.016890 -0.104006 0.103377 -0.120826 0.00000 -1.73064367e+00 2.40791546e+00 -3.43405320e-01 2.56237417e+02 -1.47703397e+01 2.36613607e+02 6.23879023e+00 -2.17683406e+01 1.90363031e+02 -6.0508 -4.4912 -1.0233 -0.0028 -0.0023 -0.0018 9.9982 12.1098 20.0200 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 9.5685 11.9985 19.8898 45.5000 53.6291 59.6929 82.7651 92.4892 104.9162 121.9258 163.7168 174.7240 187.3877 189.3009 193.7901 219.1817 233.9666 251.8417 267.0337 298.4198 316.9441 323.9849 348.8744 352.1368 402.2776 409.8789 434.3176 445.8499 450.6005 487.5107 498.0453 528.5497 540.9613 576.2399 593.7628 606.4010 624.5183 649.6478 662.2915 684.7471 693.3625 703.2177 718.1652 748.4924 749.6965 798.9344 837.1580 839.9053 851.2484 862.7980 911.4962 940.0511 964.3530 976.6689 980.4842 994.4442 1001.8393 1035.8304 1041.8437 1075.7236 1120.5205 1136.8270 1183.0041 1192.9773 1208.7869 1217.1417 1227.4384 1244.3188 1267.2255 1273.2444 1312.4309 1336.7865 1368.0764 1370.6241 1390.7826 1402.3423 1427.7795 1447.6038 1459.4479 1463.7476 1480.6740 1486.2863 1523.9611 1560.1703 1585.9945 1598.2976 1617.1247 1634.1093 2966.2971 3034.8338 3037.3627 3098.2511 3102.3030 3144.0021 3177.6638 3182.0629 3190.2535 3193.1889 3484.2093 10.6784 10.8447 7.8092 12.3530 13.8575 17.7794 9.4156 4.8552 4.5083 10.3068 8.6221 12.2231 17.9509 1.2933 3.2283 5.6086 5.1144 8.0405 4.8865 7.0448 6.5183 4.8924 8.8844 9.5672 5.6573 4.9090 4.1449 4.0806 3.5298 6.8887 6.8394 5.0806 4.5828 5.0353 4.6649 10.5091 6.4215 7.6493 5.7269 3.2814 7.0891 3.9848 2.2398 1.5668 8.3305 5.7098 1.5920 1.3517 8.6103 1.3844 6.4374 3.9451 1.4110 1.3466 7.0624 1.6675 2.1016 5.3558 1.5786 2.0421 1.8933 1.5434 2.5988 2.2854 1.8509 8.2833 2.2451 1.2956 1.9614 1.7099 1.7519 2.9961 10.0813 9.3969 3.7749 1.4239 3.4748 2.8268 1.3077 1.6892 1.0446 1.4157 2.2306 8.6567 8.4537 6.5072 6.0952 6.8016 1.0403 1.0580 1.0974 1.0954 1.1068 1.0908 1.0918 1.0933 1.0946 1.0932 1.0759 0.0006 0.0009 0.0018 0.0151 0.0235 0.0373 0.0380 0.0245 0.0292 0.0903 0.1362 0.2199 0.3714 0.0273 0.0714 0.1588 0.1650 0.3005 0.2053 0.3696 0.3858 0.3026 0.6371 0.6990 0.5394 0.4859 0.4607 0.4779 0.4223 0.9646 0.9995 0.8363 0.7902 0.9851 0.9690 2.2769 1.4756 1.9021 1.4800 0.9065 2.0080 1.1610 0.6806 0.5172 2.7586 2.1473 0.6574 0.5618 3.6761 0.6072 3.1512 2.0540 0.7731 0.7568 4.0002 0.9716 1.2428 3.3857 1.0096 1.3923 1.4006 1.1752 2.1428 1.9163 1.5934 7.2300 1.9929 1.1820 1.8558 1.6332 1.7780 3.1545 11.1169 10.4010 4.3020 1.6498 4.1735 3.4901 1.6411 2.1324 1.3494 1.8425 3.0523 12.4149 12.5285 9.7940 9.3912 10.7010 5.3933 5.7410 5.9650 6.1954 6.2763 6.3528 6.4953 6.5225 6.5640 6.5674 7.6951 1.4365 0.5977 1.5534 0.0680 4.2829 0.4568 0.4534 0.8440 1.0940 0.4353 2.5303 1.0885 0.4448 2.3858 1.2605 0.8217 0.3753 11.4928 1.7786 4.9721 4.7094 0.3113 0.3167 3.5634 11.3615 0.6860 16.4341 4.4458 4.0087 18.3673 15.4372 3.6289 2.9959 1.6705 1.9647 1.3172 4.4374 61.3441 3.4089 0.6606 19.7786 1.7209 56.3742 66.0213 24.6141 10.0559 15.7173 28.6127 9.4642 36.8343 14.1844 9.8420 27.9903 3.5922 52.1408 12.0008 11.5810 124.8468 7.3538 30.3831 67.8306 6.9871 8.8843 54.0994 10.8043 295.7911 85.8262 5.0502 39.5928 7.4790 30.9419 50.0860 8.8655 102.4396 29.3584 12.0908 90.5985 327.7288 82.9679 18.1235 14.4579 62.2968 340.4142 2.6730 22.1936 69.5945 34.6523 127.7508 14.4888 13.9921 13.6818 14.5150 5.5863 12.1335 0.9726 1.4622 2.8271 19.0873 62.9402 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.04 0.15 -0.01 0.05 0.22 -0.09 -0.09 -0.04 0.07 0.07 -0.06 0.05 0.04 -0.22 -0.15 -0.15 -0.22 -0.15 -0.15 -0.03 0.09 0.08 -0.20 -0.12 -0.12 -0.05 0.06 0.05 -0.02 0.10 0.09 -0.11 -0.01 -0.01 -0.05 0.06 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