Gaussian 09 GINC-KIMIK2063 CBGUSER 000227134 EM64L-G09RevD.01 8-Jan-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 245.0404999999999 0 1 AuxInfo=1/0/N:16,15,13,14,9,12,10,11,6,7,5,8,1,2,4,3/E:(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33ClClONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s5;s1s6;s2s7;s8;s9;s12s13;s3;s15;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5018.inp" -scrdir="/scratch/" chk=000227134.chk nprocshared=4 mem=3800MB #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 000227134 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 10 11 8 15 5 6 7 8 9 10 17 18 11 19 20 12 13 21 22 23 24 25 14 26 14 27 28 16 29 30 31 32 33 1.7813 1.7814 1.363 1.426 1.4121 1.4486 1.4486 1.3948 1.3948 1.5207 1.0977 1.097 1.5206 1.0976 1.0951 1.3948 1.3949 1.087 1.0945 1.0944 1.0945 1.0945 1.3949 1.0865 1.3948 1.0861 1.0861 1.5138 1.0971 1.0953 1.0935 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 8 4 4 4 10 10 17 4 4 4 11 11 19 3 3 5 5 5 13 1 1 1 6 6 22 2 2 2 7 7 24 8 8 14 9 9 14 12 12 13 3 3 3 16 16 29 15 15 15 31 31 32 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 15 6 7 7 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 5 12 12 13 21 21 6 22 23 22 23 23 7 24 25 24 25 25 14 26 26 14 27 27 13 28 28 16 29 30 29 30 30 31 32 33 32 33 33 117.0085 120.3701 120.3643 119.2625 120.6013 119.3943 120.0044 111.0234 109.5856 111.3247 109.3685 109.7945 105.5886 111.021 109.5865 112.2242 109.3506 108.9499 105.5375 120.9032 119.0964 120.0005 119.9946 121.0513 118.9501 111.4264 107.4358 107.4406 111.1996 111.2205 107.9272 111.4236 107.4004 107.5172 111.1675 111.2568 107.8844 119.9992 120.8773 119.1212 120.0019 120.0037 119.994 119.9995 120.0064 119.994 109.0103 110.9975 108.98 109.1491 109.8465 108.8461 110.9586 110.6028 110.67 108.8289 108.8232 106.8408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 5 5 5 5 21 21 8 8 26 26 9 9 27 27 3 3 3 29 29 29 30 30 30 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 15 15 15 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 5 12 16 29 30 8 9 8 9 10 17 18 10 17 18 11 19 20 11 19 20 3 12 3 12 13 21 13 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 31 32 33 31 32 33 31 32 33 119.9919 -59.9908 -150.6077 -30.3518 89.5096 -119.965 59.9996 59.3903 -120.645 89.7719 -149.3069 -32.8777 -89.5905 31.3307 147.7599 89.7755 -149.3266 -32.4211 -90.8621 30.0358 146.9414 -0.016 179.9665 -179.9804 0.0021 -179.9667 0.7727 -0.0019 -179.2625 179.6354 -60.5327 59.7833 58.5864 178.4182 -61.2657 -56.8342 62.9976 -176.6863 179.633 -60.6034 59.6612 58.5962 178.3598 -61.3756 -56.2862 63.4774 -176.258 179.991 -0.5692 0.0081 179.4479 -0.0087 -179.7942 179.2674 -0.5181 -0.0187 179.8343 -179.4683 0.3847 0.019 -179.834 179.8045 -0.0485 -179.4411 -58.5627 59.6425 59.1709 -179.9507 -61.7455 -60.0956 60.7828 178.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 8662 LenP2D= 27712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.60D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00494 0.00505 0.00563 0.00929 0.01049 0.01147 0.01554 0.01781 0.01984 0.02150 0.02157 0.02157 0.02161 0.02168 0.02178 0.02201 0.02739 0.04637 0.04668 0.04961 0.05503 0.05572 0.05618 0.05678 0.05723 0.05802 0.05804 0.05811 0.05841 0.09014 0.09111 0.11191 0.12502 0.12643 0.13874 0.14952 0.15855 0.15997 0.15999 0.16000 0.16000 0.16004 0.16010 0.16027 0.16171 0.16328 0.19220 0.21475 0.21991 0.22066 0.22249 0.22291 0.22569 0.22791 0.23613 0.24652 0.24992 0.26003 0.27646 0.29658 0.30356 0.31275 0.31760 0.33945 0.33978 0.34026 0.34076 0.34143 0.34258 0.34262 0.34288 0.34295 0.34300 0.34312 0.34389 0.34740 0.35192 0.35267 0.35362 0.35481 0.37697 0.38279 0.39030 0.41076 0.42680 0.43559 0.45957 0.46415 0.46634 0.48790 0.52695 0.59348 RFO step: Lambda=-2.98849981D-07. 1 2 3 0.00222116 0.00000277 0.00000000 0.00000147 0.00000063 0.00000063 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 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 3.59029 3.58983 2.66032 2.79225 2.69576 2.78488 2.78888 2.71640 2.68438 2.90954 2.08905 2.08388 2.90952 2.08905 2.07973 2.67409 2.66721 2.07067 2.07794 2.07877 2.07882 2.08035 2.67035 2.06708 2.66595 2.06921 2.06929 2.88471 2.09623 2.09622 2.08845 2.08519 2.08505 2.06196 2.10797 2.12157 2.05096 2.12299 2.11011 2.04988 1.90328 1.92435 1.94922 1.91339 1.90467 1.86851 1.91493 1.91325 1.92433 1.91326 1.92354 1.87412 2.02757 2.15175 2.10363 2.12890 2.07162 2.08245 1.91635 1.84719 1.84516 1.95320 1.96113 1.93408 1.91319 1.84358 1.83934 1.95529 1.97088 1.93339 2.10378 2.09830 2.08074 2.08983 2.09027 2.10289 2.08964 2.08876 2.10478 1.86532 1.90644 1.91017 1.94358 1.94158 1.89626 1.91860 1.93440 1.93293 1.89173 1.89254 1.89255 3.10801 -0.01047 -3.12824 -1.02352 1.05053 -2.35423 0.76496 0.86810 -2.29589 1.59049 -2.59105 -0.51593 -1.62867 0.47298 2.54810 1.47535 -2.70594 -0.64633 -1.58804 0.51386 2.57347 0.03405 -3.12998 -3.08589 0.03328 -3.12424 0.03965 -0.00414 -3.12343 3.12032 -1.11700 1.07209 1.01196 3.05782 -1.03627 -1.02936 1.01651 -3.07759 3.13591 -1.10662 1.09098 1.03401 3.07467 -1.01092 -1.02512 1.01554 -3.07005 3.08098 -0.03156 -0.03653 3.13411 -0.02218 3.14111 3.09698 -0.02292 0.00961 -3.12854 3.12245 -0.01571 0.01944 -3.12563 3.13918 -0.00589 3.13567 -1.05662 1.04470 1.05483 -3.13746 -1.03614 -1.06328 1.02761 3.12893 -0.00002 -0.00002 0.00006 0.00013 -0.00002 -0.00008 -0.00005 -0.00013 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00007 -0.00005 0.00002 0.00003 0.00008 -0.00010 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00011 0.00008 0.00043 0.00037 0.00004 -0.00012 -0.00011 -0.00012 0.00004 0.00025 -0.00003 -0.00004 0.00012 -0.00001 0.00001 -0.00001 -0.00011 0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00010 -0.00001 0.00007 -0.00001 -0.00002 -0.00010 -0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00019 -0.00010 -0.00030 0.00048 0.00007 -0.00002 -0.00005 0.00004 0.00002 -0.00004 -0.00013 -0.00011 0.00021 0.00001 0.00002 0.00000 -0.00008 -0.00005 0.00011 -0.00022 0.00012 0.00011 0.00000 -0.00026 0.00027 0.00005 0.00000 0.00006 -0.00014 -0.00012 0.00017 0.00001 0.00006 0.00003 -0.00015 -0.00012 0.00019 -0.00007 -0.00018 0.00025 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00020 0.00005 -0.00024 0.00013 0.00013 0.00012 -0.00015 -0.00004 0.00004 0.00004 -0.00004 0.00015 0.00014 0.00009 0.00004 0.00010 0.00014 0.00098 0.00108 -0.00014 -0.00004 -0.00091 -0.00102 -0.00077 0.00013 0.00002 0.00027 -0.00004 -0.00013 0.00002 -0.00110 -0.00118 -0.00103 -0.00020 -0.00015 -0.00029 -0.00025 0.00010 0.00002 0.00019 0.00012 0.00003 -0.00002 0.00000 0.00006 0.00000 0.00002 -0.00007 -0.00012 -0.00010 0.00035 0.00035 0.00038 0.00037 0.00037 0.00040 0.00032 0.00031 0.00034 0.00015 0.00028 0.00010 0.00023 0.00002 0.00006 0.00008 0.00012 0.00011 -0.00005 -0.00003 -0.00018 -0.00017 -0.00001 -0.00021 -0.00005 -0.00072 -0.00080 -0.00061 -0.00073 -0.00081 -0.00062 -0.00107 -0.00114 -0.00095 -0.00016 -0.00014 0.00010 0.00032 0.00003 -0.00022 -0.00013 -0.00023 0.00007 -0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00011 -0.00012 0.00000 -0.00002 -0.00003 -0.00027 -0.00017 0.00011 0.00023 0.00029 -0.00034 0.00005 0.00020 -0.00017 -0.00015 0.00010 0.00007 -0.00004 -0.00017 -0.00002 0.00023 -0.00001 0.00005 -0.00007 0.00004 -0.00009 0.00006 -0.00005 0.00004 0.00001 -0.00015 -0.00016 -0.00006 0.00015 0.00012 0.00007 -0.00006 -0.00019 -0.00006 0.00016 0.00009 0.00002 -0.00011 0.00028 -0.00016 -0.00005 0.00015 -0.00010 0.00009 0.00005 -0.00014 -0.00001 -0.00028 -0.00004 -0.00002 0.00007 0.00026 0.00036 0.00020 -0.00025 -0.00007 -0.00012 -0.00014 0.00116 0.00057 -0.00104 -0.00123 -0.00110 0.00270 0.00272 0.00022 0.00023 -0.00228 -0.00214 -0.00240 0.00010 0.00024 -0.00002 -0.00034 -0.00047 -0.00043 -0.00273 -0.00286 -0.00282 -0.00020 0.00038 -0.00021 0.00037 -0.00021 -0.00017 -0.00019 -0.00015 0.00049 0.00028 0.00059 0.00051 0.00030 0.00061 0.00047 0.00026 0.00057 0.00046 0.00029 0.00052 0.00060 0.00043 0.00066 0.00066 0.00049 0.00072 0.00049 -0.00008 -0.00014 -0.00070 -0.00021 0.00000 -0.00025 -0.00005 -0.00027 -0.00003 0.00029 0.00053 0.00044 0.00020 0.00024 0.00000 -0.00115 -0.00088 -0.00108 -0.00079 -0.00052 -0.00072 -0.00116 -0.00089 -0.00109 -0.00006 -0.00006 0.00053 0.00068 0.00007 -0.00035 -0.00024 -0.00035 0.00011 0.00024 -0.00003 0.00000 0.00010 -0.00004 0.00002 0.00001 -0.00015 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00009 -0.00006 0.00008 -0.00002 -0.00002 -0.00008 -0.00013 -0.00011 0.00002 -0.00006 -0.00007 -0.00046 -0.00027 -0.00020 0.00070 0.00036 -0.00036 0.00000 0.00024 -0.00015 -0.00019 -0.00003 -0.00004 0.00017 -0.00017 0.00000 0.00022 -0.00009 -0.00001 0.00004 -0.00018 0.00003 0.00016 -0.00005 -0.00022 0.00027 -0.00010 -0.00016 0.00000 0.00001 0.00000 0.00025 -0.00005 -0.00013 -0.00003 0.00001 -0.00002 0.00020 -0.00018 0.00010 0.00009 -0.00004 0.00016 -0.00012 0.00010 0.00006 -0.00016 -0.00021 -0.00023 -0.00028 0.00010 0.00020 0.00038 0.00022 0.00016 -0.00021 -0.00004 -0.00016 0.00002 0.00130 0.00065 -0.00100 -0.00113 -0.00096 0.00368 0.00380 0.00008 0.00020 -0.00319 -0.00316 -0.00317 0.00023 0.00026 0.00025 -0.00038 -0.00059 -0.00041 -0.00383 -0.00404 -0.00386 -0.00040 0.00023 -0.00050 0.00012 -0.00012 -0.00014 0.00000 -0.00003 0.00052 0.00026 0.00059 0.00057 0.00031 0.00064 0.00040 0.00014 0.00047 0.00081 0.00063 0.00089 0.00097 0.00080 0.00105 0.00098 0.00080 0.00106 0.00063 0.00020 -0.00004 -0.00047 -0.00019 0.00005 -0.00017 0.00007 -0.00016 -0.00008 0.00026 0.00035 0.00027 0.00019 0.00003 -0.00006 -0.00188 -0.00168 -0.00169 -0.00153 -0.00133 -0.00134 -0.00223 -0.00203 -0.00204 3.59024 3.58978 2.66085 2.79294 2.69583 2.78454 2.78865 2.71605 2.68450 2.90979 2.08902 2.08388 2.90962 2.08901 2.07976 2.67410 2.66706 2.07067 2.07792 2.07872 2.07878 2.08029 2.67026 2.06702 2.66603 2.06920 2.06927 2.88463 2.09609 2.09611 2.08847 2.08513 2.08498 2.06150 2.10769 2.12137 2.05166 2.12335 2.10975 2.04988 1.90352 1.92420 1.94903 1.91336 1.90462 1.86868 1.91476 1.91325 1.92456 1.91318 1.92353 1.87416 2.02739 2.15178 2.10380 2.12885 2.07140 2.08272 1.91625 1.84702 1.84516 1.95321 1.96113 1.93432 1.91314 1.84345 1.83932 1.95530 1.97086 1.93358 2.10360 2.09841 2.08083 2.08979 2.09043 2.10276 2.08973 2.08882 2.10462 1.86511 1.90622 1.90989 1.94368 1.94179 1.89664 1.91881 1.93456 1.93272 1.89169 1.89238 1.89257 3.10931 -0.00982 -3.12924 -1.02465 1.04957 -2.35055 0.76876 0.86818 -2.29570 1.58730 -2.59421 -0.51910 -1.62843 0.47324 2.54835 1.47497 -2.70653 -0.64674 -1.59187 0.50982 2.56961 0.03365 -3.12975 -3.08639 0.03340 -3.12436 0.03951 -0.00414 -3.12346 3.12084 -1.11674 1.07268 1.01252 3.05813 -1.03564 -1.02896 1.01665 -3.07711 3.13672 -1.10599 1.09187 1.03499 3.07547 -1.00986 -1.02414 1.01634 -3.06899 3.08161 -0.03136 -0.03657 3.13365 -0.02237 3.14116 3.09681 -0.02285 0.00945 -3.12862 3.12271 -0.01536 0.01971 -3.12544 3.13921 -0.00595 3.13380 -1.05829 1.04301 1.05330 -3.13878 -1.03748 -1.06551 1.02558 3.12689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000027 0.009494 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.397146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 10 11 8 15 5 6 7 8 9 10 17 18 11 19 20 12 13 21 22 23 24 25 14 26 14 27 28 16 29 30 31 32 33 1.8999 1.8997 1.4078 1.4776 1.4265 1.4737 1.4758 1.4375 1.4205 1.5397 1.1055 1.1027 1.5397 1.1055 1.1005 1.4151 1.4114 1.0957 1.0996 1.1 1.1001 1.1009 1.4131 1.0939 1.4108 1.095 1.095 1.5265 1.1093 1.1093 1.1052 1.1034 1.1034 -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 = -0.0001|-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 = -0.0001|-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 8 5 5 6 4 4 8 4 4 4 10 10 17 4 4 4 11 11 19 3 3 5 5 5 13 1 1 1 6 6 22 2 2 2 7 7 24 8 8 14 9 9 14 12 12 13 3 3 3 16 16 29 15 15 15 31 31 32 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 15 6 7 7 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 5 12 12 13 21 21 6 22 23 22 23 23 7 24 25 24 25 25 14 26 26 14 27 27 13 28 28 16 29 30 29 30 30 31 32 33 32 33 33 118.1417 120.7775 121.5568 117.5115 121.6386 120.9003 117.4493 109.05 110.2571 111.6823 109.6292 109.1293 107.058 109.7173 109.6213 110.2562 109.6219 110.2104 107.379 116.1711 123.2863 120.5293 121.9771 118.6951 119.3156 109.7987 105.8359 105.72 111.9104 112.3644 110.8145 109.6177 105.6292 105.3866 112.0298 112.9232 110.7749 120.5376 120.224 119.2178 119.7383 119.7635 120.4865 119.7273 119.6772 120.5951 106.8752 109.2312 109.4444 111.3589 111.2446 108.6478 109.9276 110.8329 110.7487 108.3881 108.4346 108.4354 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 8 8 8 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 5 5 5 5 21 21 8 8 26 26 9 9 27 27 3 3 3 29 29 29 30 30 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 8 8 15 15 15 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 5 12 16 29 30 8 9 8 9 10 17 18 10 17 18 11 19 20 11 19 20 3 12 3 12 13 21 13 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 31 32 33 31 32 33 31 32 178.0756 -0.6001 -179.2349 -58.6434 60.1912 -134.8874 43.829 49.7386 -131.5449 91.1284 -148.4564 -29.5604 -93.3158 27.0995 145.9955 84.5312 -155.0388 -37.0321 -90.9878 29.4422 147.4488 1.9507 -179.3344 -176.8082 1.9066 -179.0058 2.272 -0.2372 -178.9593 178.7811 -63.9994 61.4263 57.9808 175.2003 -59.374 -58.978 58.2415 -176.3327 179.6742 -63.4047 62.5085 59.2445 176.1656 -57.9212 -58.735 58.186 -175.9008 176.5272 -1.8083 -2.093 179.5715 -1.2706 179.9722 177.4438 -1.3133 0.5508 -179.2521 178.9029 -0.8999 1.1136 -179.0854 179.8616 -0.3374 179.6608 -60.5396 59.8568 60.4374 -179.763 -59.3667 -60.9217 58.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.0404999999999 AuxInfo=1/0/N:16,15,13,14,9,12,10,11,6,7,5,8,1,2,4,3/E:(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33ClClONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s5;s1s6;s2s7;s8;s9;s12s13;s3;s15;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.111771 0.000000 5.630545 5.273718 0.000000 4.037785 4.037771 2.814013 0.000000 4.868277 4.868212 2.399133 1.412086 0.000000 2.732106 4.876069 3.894612 1.448576 2.482079 0.000000 4.867846 2.732090 3.019785 1.448562 2.481995 2.499620 0.000000 5.593925 5.417202 1.362958 2.438180 1.394799 3.556731 3.102063 0.000000 5.408981 5.588889 3.667279 2.423432 1.394839 3.086044 3.548292 2.415951 0.000000 1.781284 5.804395 3.885251 2.447708 3.289194 1.520659 3.299686 3.912603 4.118858 0.000000 5.812656 1.781402 4.302505 2.447586 3.289038 3.311625 1.520568 4.125446 3.903500 4.465123 0.000000 6.666470 6.521430 2.377410 3.711434 2.415884 4.743786 4.417637 1.394816 2.789730 5.093613 5.257439 0.000000 6.512115 6.664793 4.152518 3.701815 2.415932 4.401976 4.741692 2.789674 1.394915 5.253759 5.085205 2.415937 0.000000 7.071152 7.075634 3.653121 4.201692 2.789658 5.086014 5.093696 2.415953 2.415983 5.665044 5.662148 1.394897 1.394794 0.000000 5.700682 6.537699 1.425975 3.855925 3.464438 4.603095 4.205952 2.378292 4.633898 4.129781 5.604901 2.963156 4.959536 4.272180 0.000000 5.561613 6.572381 2.394019 4.363839 4.432117 4.910076 4.415883 3.604600 5.732987 4.132513 5.897138 4.423300 6.280109 5.726255 1.513808 0.000000 2.908645 4.479142 4.703392 2.090276 3.335242 1.097664 2.609110 4.461701 3.852470 2.150444 3.063914 5.692820 5.229121 6.010575 5.489238 5.617953 0.000000 2.899746 5.633688 4.484527 2.111303 2.645442 1.097020 3.369995 3.848374 2.740498 2.155393 3.944663 4.809811 3.979332 4.862856 5.148396 5.660405 1.747999 0.000000 4.462500 2.908381 3.513053 2.090238 3.335218 2.603322 1.097615 3.874462 4.449567 3.045726 2.150099 5.251142 5.688796 6.020797 4.457701 4.300808 2.471985 3.644473 0.000000 5.624888 2.881182 2.405751 2.120767 2.658134 3.373642 1.095125 2.772715 3.858328 3.934736 2.143118 4.016354 4.830141 4.894076 3.669410 3.909404 3.650394 4.213412 1.745861 0.000000 5.272019 5.579933 4.560072 2.665466 2.165935 2.969103 3.770240 3.407951 1.087003 4.227454 3.832738 3.876554 2.143657 3.393824 5.546268 6.515946 3.516003 2.397002 4.597966 4.325948 0.000000 2.353545 6.429879 3.455121 2.728871 3.104504 2.171169 3.757168 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4.085331 5.829935 5.007942 2.751306 5.066814 5.599741 6.177702 2.816374 5.100301 4.140020 1.109277 2.189572 6.697415 6.302876 5.528441 4.215804 6.079683 4.991728 5.470999 6.051971 7.053422 2.307375 6.122225 4.646844 0.000000 8.168296 6.077476 2.122509 4.783280 4.115050 6.124888 4.652525 2.765597 5.122539 6.286067 5.484085 2.832510 5.169210 4.191114 1.109274 2.188133 6.833438 6.648016 5.344537 3.684517 6.131712 5.918377 6.115081 5.182025 6.495565 2.294291 6.200135 4.697719 1.802188 0.000000 8.571219 6.954599 3.384637 6.014086 5.797552 7.125838 5.637792 4.607182 7.033263 6.819242 6.751810 5.009894 7.304811 6.414655 2.168332 1.105161 7.734694 7.877630 5.882552 4.627310 7.957439 6.493771 6.294008 6.809799 7.739412 4.468816 8.374089 6.947490 2.531961 2.533374 0.000000 7.743004 5.198694 2.672276 4.858633 4.930984 6.029430 4.160188 4.016746 6.278745 5.949407 5.169597 4.812920 6.821544 6.194177 2.178521 1.103436 6.460207 6.887097 4.367019 3.116037 7.075469 5.888945 5.353931 5.334230 6.168824 4.606192 7.911787 6.927297 3.107703 2.533154 1.791179 0.000000 6.889640 6.291977 2.665330 4.833001 4.901399 5.724417 4.544348 4.003444 6.229495 5.216687 5.889278 4.802230 6.767171 6.158655 2.177402 1.103361 6.309482 6.550356 4.580508 3.718519 7.025927 4.957002 4.601632 6.172132 6.743210 4.613035 7.848804 6.892886 2.536650 3.105854 1.791642 1.790251 0.000000 0.3142327 0.2775409 0.2115483 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= 203 203 203 203 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 8571 LenP2D= 27152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.13D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1516.30402326665 -1516.38386947103 -0.079846204385 -1516.54230222643 -0.158432755398 -1516.54697283474 -0.004670608309 -1516.55984857036 -0.012875735618 -1516.56034984926 -0.000501278899 -1516.56037957793 -0.000029728672 -1516.56038591080 -0.000006332867 -1516.56057824827 -0.000192337473 -1516.56057834887 -0.000000100596 -1516.56057851750 -0.000000168639 -1516.56057879789 -0.000000280390 -1516.56057880474 -0.000000006844 -1516.56057880549 -0.000000000752 -1516.56057880554 -0.000000000046 -1516.56057880554 0.000000000001 -1516.56057881 16 1.512145425112e+03 -6.264006193891e+03 1.890933078632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 498073600 MDV= 252487075 LenX= 252487075 LenY= 252442534 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10757165e+00 -4.62675110e-01 1.63113659e-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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021529684 -0.020133309 0.029380236 0.020603706 0.014255686 -0.032490072 0.032584637 0.009061447 -0.017343615 0.000337251 -0.000617528 -0.001785832 0.023650553 0.002600880 0.004015615 0.004955119 0.007440552 0.004377967 0.003895548 -0.005545667 -0.008117671 -0.024163957 0.005372084 0.002767996 -0.007933694 0.006616624 0.010518537 -0.017326773 0.006073960 -0.025347267 -0.013920741 -0.001886223 0.030325256 -0.012768268 0.002247659 -0.000196607 -0.002990787 0.005021120 0.011819067 -0.012539983 0.000411555 -0.000348710 -0.006598718 -0.022803675 -0.006938025 0.005752271 0.002557388 -0.004212885 0.006952565 0.001017540 0.000723960 -0.003823564 -0.000306890 0.004626006 0.006375125 -0.002813904 -0.001964877 -0.005940176 -0.002317592 -0.002846949 0.006336962 0.001197903 0.001725976 -0.005383521 -0.000292500 0.000492317 0.002558736 0.000775045 -0.004726877 -0.004985915 0.001480501 0.000402913 0.003637707 -0.000475929 0.004297660 -0.001679741 -0.003345566 -0.005597947 -0.002307898 0.003394165 0.005037972 -0.006360236 0.000866259 0.000173095 -0.003835493 -0.000921369 0.007839904 -0.009141353 -0.002680732 -0.003512371 -0.002393800 -0.006612695 -0.001227066 0.000237294 0.001484641 -0.006242476 0.004687460 -0.001121431 0.004374773 0.032584637 0.010324544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1516.58653302019 -1516.58655141232 -0.000018392130 -1516.58654904024 0.000002372084 -1516.58655238843 -0.000003348190 -1516.58655243548 -0.000000047056 -1516.58655244782 -0.000000012339 -1516.58655244913 -0.000000001311 -1516.58655244922 -0.000000000090 -1516.58655244918 0.000000000046 -1516.58655245 9 1.510928542318e+03 -6.186334240734e+03 1.852931897514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 498073600 MDV= 252487075 LenX= 252487075 LenY= 252442534 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.682257 -100.681252 -18.799018 -14.022984 -9.969748 -9.965636 -9.952838 -9.951815 -9.951393 -9.947079 -9.937111 -9.912016 -9.909883 -9.909262 -9.906760 -9.901681 -9.160862 -9.159854 -6.986367 -6.985394 -6.973202 -6.972928 -6.972167 -6.971917 -0.974006 -0.869474 -0.778082 -0.767091 -0.756772 -0.714237 -0.689887 -0.683377 -0.667400 -0.627360 -0.592101 -0.573152 -0.569561 -0.536430 -0.526304 -0.491973 -0.466384 -0.451143 -0.438228 -0.430862 -0.427854 -0.415874 -0.408687 -0.394575 -0.387114 -0.368976 -0.362107 -0.358629 -0.356205 -0.353086 -0.343747 -0.339335 -0.331377 -0.326484 -0.326192 -0.317855 -0.284663 -0.280149 -0.253736 -0.251328 -0.249312 -0.247750 -0.245580 -0.208233 -0.172678 -0.045180 -0.032566 -0.031447 -0.010781 0.041175 0.072638 0.078500 0.084490 0.085625 0.092320 0.096003 0.105455 0.113704 0.121203 0.127334 0.135222 0.139656 0.145826 0.152519 0.158420 0.166409 0.169880 0.171914 0.174477 0.179019 0.180991 0.189362 0.205639 0.209420 0.214820 0.226651 0.232878 0.242501 0.252644 0.253362 0.258260 0.264593 0.274853 0.283005 0.288985 0.298046 0.308184 0.313233 0.317172 0.337895 0.346888 0.348126 0.361173 0.370268 0.371400 0.377436 0.391450 0.399830 0.402434 0.409606 0.416843 0.423675 0.428788 0.443624 0.450601 0.464081 0.465972 0.485625 0.493439 0.512483 0.548097 0.565642 0.592193 0.610639 0.613213 0.620394 0.643104 0.654061 0.659957 0.700312 0.707578 0.715300 0.721134 0.732569 0.767405 0.792683 0.826989 0.836473 0.854466 0.870320 0.879530 0.894920 0.912516 0.928132 0.938751 0.943773 0.965413 0.975994 0.996240 1.002607 1.022460 1.049170 1.057247 1.062542 1.071897 1.073928 1.098180 1.104267 1.122567 1.140346 1.160379 1.178653 1.193877 1.249876 1.269580 1.272395 1.292983 1.346369 1.434557 1.449547 1.530480 1.792738 5.909832 5.910451 5.911541 5.914324 5.928655 5.931516 8.659023 8.684069 22.288035 22.483943 22.494209 22.498486 22.546325 22.579788 22.598256 22.618951 22.632228 22.661968 22.678507 22.772415 31.552488 41.560464 217.532107 217.559791 137.017166 137.017167 29.116105 22.048031 15.955945 15.959555 15.957742 15.956321 15.957788 15.958219 15.957918 15.954488 15.954664 15.955803 15.955906 15.956322 21.398422 21.398423 20.480165 20.480119 20.497282 20.497651 20.497323 20.497656 2.512241 1.793055 1.612292 2.268750 2.431380 1.560964 1.752637 2.115876 1.727553 2.022077 1.498699 1.647532 1.633292 1.510200 1.471409 1.287997 1.389207 1.246004 1.056262 1.210134 1.340029 1.125541 1.286353 1.242960 1.354982 1.352152 1.434520 1.268499 1.243813 1.823078 1.723486 1.278474 1.442316 1.221933 1.145848 1.488581 1.977150 1.570491 2.177779 2.310073 2.095911 2.215862 1.752213 1.619832 1.798653 1.571286 1.826270 2.279694 2.396319 2.052123 1.218442 1.097736 1.123852 1.287731 1.396251 1.539133 1.592288 1.375375 1.299949 1.272868 1.282939 1.195913 1.268506 1.209361 1.272759 1.300411 1.464370 1.325244 1.163553 1.446277 1.194891 1.645684 1.437669 1.343256 1.416211 1.373435 1.200139 1.343790 1.351102 1.301161 1.473566 1.466013 1.314026 1.511190 1.278756 1.388618 1.732576 1.607549 1.799417 1.687490 1.591513 1.794257 1.830935 1.673344 1.762023 2.195615 2.079234 2.237327 1.909574 2.342230 2.181115 2.167284 1.944335 2.080787 2.141059 2.334860 2.127421 1.774865 1.865992 2.025359 1.801561 2.412298 2.564071 3.057727 2.429236 2.839296 2.135743 1.954926 2.771575 3.044537 2.968108 3.176600 3.112542 3.159339 2.817707 2.615846 2.742029 2.754058 2.886435 2.984465 2.863205 2.853742 2.994854 3.027217 2.996345 3.080811 2.933404 2.954656 3.106713 3.167187 3.018478 2.686504 2.729580 2.479786 2.712289 2.651717 2.723831 2.653173 2.651018 2.683472 2.736596 2.798530 2.878158 2.767244 2.708133 2.750373 2.846282 3.010023 2.885374 3.160881 4.038909 5.436707 16.531639 16.521837 16.522325 16.528221 16.558839 16.565778 34.758904 34.769204 57.409139 57.408329 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-0.19313 -0.16492 -0.09693 -0.24515 -0.08052 0.42586 0.04510 0.23105 0.32170 0.49093 0.22331 -0.28935 0.15090 -0.09707 0.03241 0.12556 -0.13298 -0.35731 -0.17504 0.13822 -0.16249 -0.04099 -0.04500 0.08337 0.10473 0.00987 -0.37515 -0.06592 -0.60405 -0.06131 0.44397 0.77990 0.13977 -0.62147 0.61259 0.28510 0.29572 -0.34767 0.17256 -0.20862 -0.09810 -1.43994 0.20339 -1.57844 0.71748 -0.37365 0.07271 0.08042 -0.05677 0.13401 -0.16496 0.02770 -0.14446 -0.46848 0.26303 0.20138 -0.02296 -0.03971 0.09116 -0.03652 0.07254 0.01886 -0.00501 0.00032 0.00250 0.00707 0.00591 -0.00363 -0.01392 -0.00262 -0.01955 -0.02178 -0.06526 0.04383 -0.02358 0.01087 -0.02153 -0.12890 0.00676 -0.00179 -0.00514 0.00448 -0.00680 -0.00386 -0.00282 -0.00057 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22405 0.97391 1.01244 1.07963 0.92946 1.79620 1.80173 1.78952 0.22835 0.22797 0.22885 0.83441 0.90385 0.74950 0.85289 0.98232 0.72065 0.74383 1.22405 0.97390 1.01244 1.07968 0.92927 1.79789 1.80199 1.78758 0.22823 0.22795 0.22900 0.85567 0.90710 0.72489 0.88640 0.98616 0.68247 1.13233 0.85935 0.94210 0.91397 1.16471 1.17252 1.09233 0.37644 0.35938 0.27849 1.15907 0.83126 0.79688 0.75050 0.92096 1.23221 0.93804 0.05032 0.47334 0.08212 1.17434 0.81403 0.75594 0.35368 0.81915 0.85834 0.90324 -0.12007 0.10487 -0.00051 1.17434 0.81421 0.73491 0.62825 0.90863 0.87363 0.85048 0.16260 0.07274 0.13454 1.17432 0.81420 0.73420 0.63380 0.92389 0.87125 0.84187 0.16967 0.05883 0.14181 1.17443 0.81389 0.77114 0.32179 0.92354 0.80019 0.81302 -0.00623 0.10773 0.04327 1.17436 0.81406 0.75091 0.53296 0.92660 0.81158 0.88254 0.08687 0.20804 0.16886 1.17454 0.81403 0.74131 0.75504 0.88107 0.90345 0.78058 0.22854 0.12105 0.16135 1.17453 0.81404 0.73995 0.75952 0.90211 0.91437 0.74998 0.24167 0.12884 0.14352 1.17432 0.81412 0.74728 0.52873 0.90122 0.84555 0.89154 0.06685 0.21726 0.15436 1.17439 0.81416 0.75208 0.52919 0.90935 0.82358 0.88081 0.00126 0.20792 0.15449 1.17439 0.81414 0.75136 0.54237 0.93793 0.81334 0.85788 0.13588 0.16341 0.06614 1.17442 0.81420 0.74757 0.60927 0.86336 0.88612 0.82895 0.11265 0.12114 0.08575 1.17422 0.81433 0.72493 0.69340 0.90156 0.91425 0.90403 0.17690 0.20000 0.18186 0.51366 0.25390 0.51461 0.24482 0.51432 0.26173 0.50795 0.20313 0.51609 0.25292 0.51013 0.21492 0.51102 0.22284 0.51049 0.21551 0.51180 0.22899 0.51685 0.23844 0.51572 0.25704 0.51576 0.25675 0.51433 0.27355 0.51455 0.27482 0.50730 0.28086 0.50834 0.25977 0.50829 0.25999 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.079539 -0.078494 -0.291629 -0.234706 0.336978 -0.354342 -0.363843 0.237225 -0.356784 -0.560961 -0.568529 -0.341214 -0.247234 -0.256836 -0.243419 -0.685490 0.232445 0.240566 0.223949 0.288928 0.230987 0.274950 0.266143 0.273996 0.259216 0.244706 0.227244 0.227487 0.212118 0.210629 0.211845 0.231887 0.231721 0.00000 -1.38473523e+00 -3.41009597e-01 -4.56736231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5196 -0.8668 -1.1609 3.8062 -113.4615 -112.0983 -117.0638 2.5565 2.3837 17.0696 0.7464 2.1096 -2.8559 2.5565 2.3837 17.0696 -208.3401 3.9099 -68.1244 -69.8499 3.0548 -22.5624 -104.0405 8.6418 -15.6486 19.9074 -3213.8520 -1717.2101 -2901.5589 -77.1206 -213.8347 -65.4189 268.2521 -235.9634 343.1303 -880.1803 -1114.8639 -782.3950 199.0020 -49.4793 4.6088 0 -1516.5865524 7.41E-9 5.721E-5 0.5548932,1.5684138,-2.1233071,1.9006891,1.7722048,12.6908314 C01 [X(C12H17Cl2N1O1)] -1.3847352 -0.3410096 -0.4567362 @ -0.000021620 0.000007044 -0.000012936 -0.000013053 0.000002161 0.000013254 0.000135692 0.000013197 0.000054727 0.000109761 0.000215089 0.000076963 -0.000080753 -0.000158243 -0.000178868 -0.000058823 -0.000126495 -0.000042430 -0.000031505 -0.000024752 0.000010126 0.000001188 0.000105263 0.000192661 0.000010453 0.000042432 0.000023785 -0.000015381 0.000003420 -0.000023142 -0.000028428 -0.000024573 0.000043390 0.000005824 -0.000074549 -0.000040754 0.000040020 0.000010252 0.000018170 0.000015431 -0.000004457 -0.000043036 -0.000200478 -0.000083684 -0.000122384 -0.000031066 0.000032408 0.000021608 -0.000013153 0.000000341 -0.000016155 -0.000000076 0.000019875 -0.000007698 -0.000008665 0.000022224 0.000016366 0.000026093 -0.000009389 -0.000010780 -0.000013180 -0.000006737 -0.000006190 0.000015525 -0.000004781 0.000018786 0.000004663 0.000003668 0.000026428 0.000020433 0.000005945 -0.000015967 -0.000000328 -0.000003119 -0.000020354 -0.000012693 0.000043112 0.000015501 -0.000013791 -0.000011739 -0.000012281 0.000009691 0.000003448 0.000008041 0.000062056 0.000012801 -0.000012160 0.000060636 0.000005277 0.000037032 0.000030069 -0.000014213 -0.000001033 0.000001375 -0.000024200 -0.000004233 -0.000005917 0.000022974 -0.000006438 245.0404999999999 AuxInfo=1/0/N:16,15,13,14,9,12,10,11,6,7,5,8,1,2,4,3/E:(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33ClClONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s5;s1s6;s2s7;s8;s9;s12s13;s3;s15;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000227134 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.0404999999999 0 1 AuxInfo=1/0/N:16,15,13,14,9,12,10,11,6,7,5,8,1,2,4,3/E:(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33ClClONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s5;s1s6;s2s7;s8;s9;s12s13;s3;s15;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5676.inp" -scrdir="/scratch/" chk=000227134-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 000227134 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000235 0.000071 0.078409 0.026094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.8871842415 210 476 210 69 69 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 33 33 33 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 0 245.0404999999999 AuxInfo=1/0/N:16,15,13,14,9,12,10,11,6,7,5,8,1,2,4,3/E:(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33ClClONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s5;s1s6;s2s7;s8;s9;s12s13;s3;s15;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.289056 0.000000 6.067607 5.070465 0.000000 4.148847 4.154688 2.807414 0.000000 5.007064 4.980121 2.415201 1.426536 0.000000 2.821671 4.977409 4.055886 1.473697 2.521565 0.000000 4.979943 2.818367 2.903058 1.475815 2.533106 2.521726 0.000000 5.957603 5.409612 1.407783 2.500520 1.437458 3.728293 3.132045 0.000000 5.371162 5.878923 3.705021 2.476726 1.420514 3.054669 3.698088 2.442673 0.000000 1.899901 5.935497 4.175821 2.454286 3.318726 1.539664 3.334122 4.144629 4.015054 0.000000 5.921793 1.899658 4.073929 2.466124 3.280268 3.321954 1.539652 4.033112 4.055168 4.510289 0.000000 7.028422 6.541322 2.484130 3.789185 2.476947 4.910774 4.485273 1.415069 2.811699 5.316812 5.189465 0.000000 6.522200 6.953819 4.237226 3.778309 2.476602 4.417635 4.907182 2.831682 1.411428 5.204071 5.224982 2.442162 0.000000 7.275654 7.239319 3.764115 4.290147 2.863692 5.192155 5.224517 2.455865 2.440858 5.765012 5.701955 1.413090 1.410761 0.000000 7.297377 6.044703 1.477597 4.284764 3.771241 5.499330 4.247168 2.475349 4.916491 5.443586 5.340840 2.883846 5.137904 4.295385 0.000000 7.575164 6.040395 2.413111 4.934355 4.817105 6.043200 4.552056 3.739257 6.113921 5.790521 5.722164 4.382047 6.528598 5.789153 1.526524 0.000000 2.971816 4.558478 4.796977 2.126496 3.381397 1.105477 2.610410 4.598254 3.886049 2.176282 3.080990 5.833756 5.290194 6.123684 6.245591 6.632867 0.000000 2.972559 5.733076 4.661626 2.142113 2.680497 1.102743 3.399307 4.019402 2.659605 2.167807 3.943003 4.974893 3.953171 4.952187 6.088189 6.822057 1.775758 0.000000 4.557306 2.979311 3.536009 2.120333 3.403493 2.609946 1.105476 3.992908 4.562290 3.093822 2.176175 5.394535 5.833614 6.179292 4.792960 4.798041 2.425858 3.653775 0.000000 5.729958 2.981926 2.165063 2.124592 2.705103 3.389507 1.100548 2.755871 4.024909 3.946348 2.180023 4.065402 5.024242 5.038531 3.332708 3.568386 3.648659 4.240895 1.777660 0.000000 5.040102 5.956404 4.581986 2.692438 2.171005 2.819881 3.929287 3.436728 1.095751 3.983281 4.066918 3.907069 2.169623 3.429605 5.888707 6.986973 3.476476 2.136867 4.680019 4.509482 0.000000 2.441090 6.611912 3.899656 2.764946 3.161063 2.200728 3.849830 3.764947 3.781507 1.099600 5.112443 4.761578 4.757784 5.187222 5.038282 5.534650 3.103325 2.519865 3.816626 4.251650 3.942300 0.000000 2.439715 5.605885 4.047948 2.751291 3.782102 2.206703 3.157650 4.379560 4.744603 1.100039 4.473170 5.660936 5.937313 6.331862 5.212802 5.273156 2.542996 3.101012 2.632346 3.640455 4.825113 1.810760 0.000000 6.593652 2.438203 4.044996 2.775770 3.101131 3.830233 2.202555 3.755572 3.670348 5.106809 1.100062 4.690606 4.647864 5.081315 5.232535 5.838852 3.796608 4.239642 3.105115 2.537044 3.779131 5.540047 5.207385 0.000000 5.592222 2.435240 4.939072 2.782184 3.744819 3.156844 2.214232 4.762117 4.269920 4.477070 1.100875 5.906399 5.533682 6.239393 6.288571 6.682200 2.625799 3.648856 2.542629 3.114459 3.991463 5.216128 4.555474 1.811398 0.000000 7.853471 7.100841 2.748300 4.677616 3.469114 5.846192 5.194827 2.181119 3.905490 6.106832 5.949069 1.093853 3.428625 2.168492 2.543579 4.059682 6.762433 5.992767 6.058008 4.584945 5.000865 5.495921 6.330674 5.449006 6.763414 0.000000 7.030555 7.743792 5.331736 4.649427 3.460565 5.088758 5.816847 3.926614 2.173829 5.925962 5.983190 3.438734 1.094981 2.180975 6.209959 7.616763 5.900783 4.430791 6.726202 6.027180 2.491600 5.489348 6.757903 5.362282 6.156411 4.337419 0.000000 8.245095 8.200268 4.652943 5.385160 3.958682 6.260590 6.292108 3.443996 3.437999 6.789177 6.718683 2.174429 2.182165 1.095023 4.933522 6.458413 7.199048 5.960835 7.257204 6.048901 4.339245 6.143052 7.368660 6.026948 7.265106 2.489242 2.523622 0.000000 7.365568 7.047054 2.119797 4.763975 4.085331 5.829935 5.007942 2.751306 5.066814 5.599741 6.177703 2.816373 5.100301 4.140019 1.109277 2.189573 6.697415 6.302875 5.528442 4.215804 6.079683 4.991728 5.470999 6.051971 7.053422 2.307375 6.122224 4.646844 0.000000 8.168296 6.077477 2.122509 4.783281 4.115050 6.124889 4.652525 2.765597 5.122539 6.286068 5.484086 2.832510 5.169210 4.191113 1.109275 2.188133 6.833439 6.648016 5.344538 3.684518 6.131713 5.918378 6.115081 5.182025 6.495566 2.294291 6.200135 4.697719 1.802188 0.000000 8.571219 6.954599 3.384636 6.014085 5.797552 7.125838 5.637792 4.607182 7.033262 6.819241 6.751809 5.009894 7.304811 6.414655 2.168331 1.105160 7.734694 7.877629 5.882552 4.627309 7.957440 6.493771 6.294008 6.809799 7.739411 4.468816 8.374088 6.947490 2.531962 2.533374 0.000000 7.743004 5.198694 2.672275 4.858634 4.930984 6.029430 4.160188 4.016746 6.278745 5.949407 5.169597 4.812920 6.821544 6.194176 2.178520 1.103436 6.460208 6.887096 4.367019 3.116037 7.075469 5.888944 5.353931 5.334230 6.168825 4.606192 7.911787 6.927297 3.107703 2.533154 1.791178 0.000000 6.889640 6.291978 2.665330 4.833001 4.901399 5.724417 4.544348 4.003445 6.229495 5.216687 5.889279 4.802230 6.767171 6.158654 2.177402 1.103361 6.309483 6.550356 4.580509 3.718519 7.025928 4.957002 4.601632 6.172132 6.743210 4.613035 7.848804 6.892887 2.536650 3.105854 1.791642 1.790251 0.000000 C12H17Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:16,15,13,14,9,12,10,11,6,7,5,8,1,2,4,3/E:(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33ClClONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s5;s1s6;s2s7;s8;s9;s12s13;s3;s15;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142327 0.2775408 0.2115483 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= 9591 NPrTT= 46745 LenC2= 8571 LenP2D= 27152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.13D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1516.34632751230 -1516.40955509404 -0.063227581743 -1516.55522338738 -0.145668293335 -1516.55875414132 -0.003530753945 -1516.58489944759 -0.026145306269 -1516.58633592909 -0.001436481502 -1516.58637588124 -0.000039952151 -1516.58640511639 -0.000029235152 -1516.58640661551 -0.000001499112 -1516.58649546483 -0.000088849326 -1516.58649604198 -0.000000577143 -1516.58649580042 0.000000241556 -1516.58649620314 -0.000000402719 -1516.58649621816 -0.000000015022 -1516.58649621898 -0.000000000820 -1516.58649621907 -0.000000000089 -1516.58649621904 0.000000000032 -1516.58649622 17 1.510929000245e+03 -6.186334827290e+03 1.852932146585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139723. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.00D+02 8.20D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 5.39D+01 1.85D+00. 99 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.33D-01 4.01D-02. 99 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 7.88D-05 5.98D-04. 60 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.39D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.24D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 4.45D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.177 -11.442 170.111 3.236 26.714 146.391 315.260 -30.354 284.642 12.660 67.564 248.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.400S Mon Jan 8 07:04:41 2018 -100.68226 -100.68124 -18.79900 -14.02298 -9.96974 -9.96563 -9.95284 -9.95180 -9.95139 -9.94708 -9.93711 -9.91200 -9.90987 -9.90925 -9.90675 -9.90169 -9.16086 -9.15985 -6.98637 -6.98539 -6.97320 -6.97293 -6.97216 -6.97191 -0.97400 -0.86947 -0.77806 -0.76709 -0.75677 -0.71424 -0.68988 -0.68338 -0.66740 -0.62736 -0.59210 -0.57315 -0.56956 -0.53643 -0.52630 -0.49196 -0.46638 -0.45114 -0.43823 -0.43086 -0.42785 -0.41588 -0.40869 -0.39457 -0.38711 -0.36898 -0.36211 -0.35863 -0.35621 -0.35309 -0.34375 -0.33934 -0.33138 -0.32648 -0.32619 -0.31785 -0.28465 -0.28015 -0.25374 -0.25133 -0.24931 -0.24775 -0.24558 -0.20823 -0.17268 -0.04518 -0.03257 -0.03145 -0.01078 0.04120 0.07265 0.07851 0.08449 0.08564 0.09234 0.09601 0.10546 0.11370 0.12121 0.12734 0.13522 0.13966 0.14583 0.15252 0.15842 0.16641 0.16987 0.17192 0.17448 0.17901 0.18099 0.18936 0.20564 0.20941 0.21482 0.22665 0.23286 0.24252 0.25270 0.25340 0.25827 0.26459 0.27487 0.28301 0.28900 0.29805 0.30821 0.31323 0.31718 0.33790 0.34689 0.34813 0.36117 0.37028 0.37141 0.37744 0.39145 0.39984 0.40257 0.40962 0.41688 0.42369 0.42879 0.44367 0.45068 0.46410 0.46603 0.48568 0.49346 0.51250 0.54814 0.56568 0.59224 0.61068 0.61326 0.62041 0.64312 0.65407 0.65999 0.70031 0.70759 0.71533 0.72112 0.73256 0.76741 0.79272 0.82702 0.83647 0.85448 0.87032 0.87954 0.89492 0.91251 0.92814 0.93875 0.94378 0.96542 0.97600 0.99626 1.00263 1.02246 1.04917 1.05723 1.06254 1.07191 1.07393 1.09818 1.10427 1.12258 1.14034 1.16038 1.17868 1.19389 1.24985 1.26958 1.27241 1.29302 1.34637 1.43455 1.44957 1.53053 1.79277 5.90981 5.91044 5.91154 5.91430 5.92868 5.93152 8.65903 8.68407 22.28805 22.48394 22.49420 22.49848 22.54633 22.57980 22.59825 22.61894 22.63223 22.66198 22.67852 22.77243 31.55249 41.56049 217.53211 217.55979 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.079551 -0.078489 -0.291615 -0.234620 0.337187 -0.354425 -0.363832 0.236913 -0.356737 -0.560941 -0.568556 -0.340988 -0.247300 -0.256864 -0.243342 -0.685549 0.232468 0.240566 0.223921 0.288910 0.230936 0.274945 0.266144 0.273997 0.259217 0.244666 0.227259 0.227473 0.212102 0.210604 0.211864 0.231903 0.231730 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 Cl Cl O N C C C C C C C C C C C C -0.079551 -0.078489 -0.291615 -0.234620 0.337187 0.118609 0.148999 0.236913 -0.125800 -0.019852 -0.035342 -0.096321 -0.020041 -0.029390 0.179363 -0.010051 0.00000 1.31551900e+00 -6.86441246e-01 2.01611133e-01 1.84176553e+02 -1.14422232e+01 1.70110618e+02 3.23581420e+00 2.67143721e+01 1.46391347e+02 -11.4911 0.0026 0.0027 0.0030 4.6171 5.3221 20.9699 24.8370 33.7120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7006 24.8267 33.6930 43.3194 74.7378 78.3683 94.8504 113.0213 126.6798 148.2887 205.6290 207.5096 210.0354 243.8002 251.4036 284.5827 316.0308 341.5152 374.0013 427.4104 475.7048 524.8015 534.2274 565.0246 595.2867 652.3682 669.4904 720.5016 730.7851 749.0059 771.0750 778.7929 781.8358 825.4116 846.1315 901.1707 919.9121 949.4616 964.6752 995.1934 1027.9365 1034.0356 1039.2148 1042.2611 1050.3837 1103.7058 1109.5330 1118.2150 1135.9794 1168.6504 1175.0935 1208.8024 1216.3469 1245.7240 1248.8556 1262.8867 1266.2674 1283.8689 1298.0362 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