Gaussian 09 GINC-KIMIK2033 CBGUSER 000088223 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.19309999999984 0 1 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26569.inp" -scrdir="/scratch/" chk=000088223.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088223 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 32 16 16 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 19 19 19 14 17 9 15 15 16 36 16 18 10 15 32 17 18 35 11 12 13 14 16 20 21 22 23 24 25 26 27 28 29 30 31 33 34 19 37 38 39 1.8099 1.8089 1.432 1.3666 1.2268 1.3546 0.9809 1.2251 1.2281 1.4416 1.3807 1.0158 1.4456 1.3842 1.0155 1.528 1.5271 1.5279 1.5308 1.5197 1.0979 1.0964 1.0928 1.0966 1.096 1.0961 1.0949 1.0966 1.0962 1.0928 1.0957 1.0958 1.0947 1.0946 1.5044 1.0937 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 9 16 10 10 15 17 17 18 2 2 2 11 11 12 7 7 7 14 14 16 9 9 9 21 21 22 9 9 9 24 24 25 9 9 9 27 27 28 1 1 1 10 10 30 2 2 3 4 4 5 1 1 1 8 8 33 6 6 8 18 18 18 37 37 38 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 15 36 15 32 32 18 35 35 11 12 13 12 13 13 14 16 20 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 31 30 31 31 3 7 7 5 10 10 8 33 34 33 34 34 8 19 19 37 38 39 38 39 39 99.2436 115.8487 111.9604 123.832 118.4001 117.761 122.312 117.9413 119.7464 108.5689 107.5313 108.5557 110.5871 110.8881 110.603 111.9732 111.9261 106.5013 112.3659 108.1169 105.4914 110.9242 114.624 110.4121 107.0739 107.8184 105.6354 110.7425 110.7463 111.894 106.3974 108.4336 108.4313 110.3828 110.997 114.6229 107.7811 105.5195 107.1765 113.7619 107.8789 108.446 109.023 109.7377 107.8169 124.5827 109.792 125.6253 122.9461 113.2891 123.7607 111.4323 111.5669 108.8793 109.4509 107.5937 107.766 125.6638 122.1405 112.1957 109.8821 109.7457 109.7779 108.9119 109.5106 108.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 14 14 14 15 15 15 9 9 36 36 15 15 15 32 32 32 10 10 32 32 18 18 18 35 35 35 17 17 35 35 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 7 7 7 16 16 16 20 20 20 7 7 14 14 20 20 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 14 14 14 17 17 17 9 9 9 15 15 16 16 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 10 30 31 8 33 34 11 12 13 3 7 5 10 14 16 20 14 16 20 2 3 2 3 1 33 34 1 33 34 6 19 6 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 30 31 1 30 31 1 30 31 4 5 4 5 4 5 37 38 39 37 38 39 178.2892 57.2094 -59.3107 -81.4036 41.2682 160.0793 -60.6283 179.6933 60.0032 -0.0043 -179.9967 0.2925 179.5845 88.0353 -144.755 -29.95 -90.9884 36.2212 151.0263 179.9984 0.0061 -0.9721 179.0356 -179.5049 56.617 -60.2205 0.2922 -123.5858 119.5766 0.0034 179.9608 -179.7902 0.1672 -45.3377 76.0634 -164.7992 72.4133 -166.1856 -47.0482 -164.5153 -43.1142 76.0232 58.8568 -58.9344 179.9613 -59.5283 -177.3195 61.5762 177.235 59.4438 -61.6605 163.9177 44.4748 -77.1169 -76.8968 163.6603 42.0685 46.1654 -73.2774 165.1308 67.2525 -172.3091 -54.4332 -59.7204 60.7181 178.5939 -175.7294 -55.2909 62.5849 -5.0548 174.2305 121.9433 -58.7714 -120.4775 58.8079 -121.4332 -1.6975 118.0724 58.6077 178.3434 -61.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10318 LenP2D= 31557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.37D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00226 0.00323 0.00379 0.00400 0.00410 0.00538 0.00652 0.00719 0.00820 0.01349 0.01642 0.01830 0.02054 0.02261 0.02409 0.03001 0.03846 0.04017 0.04085 0.04429 0.05328 0.05455 0.05570 0.05576 0.05644 0.05701 0.05759 0.05789 0.06292 0.06308 0.06400 0.06591 0.06890 0.07150 0.07593 0.07794 0.08061 0.11117 0.11604 0.14075 0.14636 0.14890 0.15668 0.15773 0.15913 0.15969 0.15984 0.15998 0.16001 0.16002 0.16012 0.16031 0.16083 0.16134 0.16171 0.16659 0.16940 0.17969 0.18709 0.18985 0.20220 0.20784 0.22247 0.22678 0.23663 0.24558 0.24785 0.25106 0.25405 0.26140 0.26519 0.27141 0.29173 0.29623 0.29878 0.30476 0.31078 0.31929 0.32057 0.33890 0.33928 0.34061 0.34082 0.34095 0.34119 0.34125 0.34173 0.34197 0.34210 0.34324 0.34375 0.34493 0.34556 0.34659 0.34689 0.35193 0.39125 0.39330 0.43678 0.45105 0.45720 0.47680 0.48966 0.50887 0.51065 0.54174 0.55668 0.84448 0.92135 0.92408 RFO step: Lambda=-1.93154562D-08. 1 2 0.00100120 0.00000044 0.00000030 0.00000016 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 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.58840 3.62586 2.88153 2.63850 2.38752 2.64051 1.88002 2.36061 2.39498 2.76361 2.60979 1.92807 2.73260 2.64596 1.93065 2.91337 2.90692 2.91363 2.93073 2.88694 2.09969 2.08711 2.08121 2.08896 2.08539 2.08569 2.08743 2.08906 2.08731 2.08110 2.08028 2.07908 2.07819 2.08273 2.87586 2.08845 2.07859 2.08756 1.73568 2.09851 1.91645 2.09679 2.09245 2.09184 2.13371 2.06758 2.06627 1.90896 1.77597 1.90762 1.94836 1.96547 1.94757 1.97668 1.95105 1.88939 1.92289 1.84765 1.86977 1.92822 1.93663 1.90909 1.90350 1.88839 1.89710 1.93038 1.93037 1.91773 1.89285 1.89608 1.89563 1.91003 1.92694 1.93642 1.88779 1.89793 1.90384 1.93876 1.88354 1.90046 1.92927 1.89714 1.91446 2.21634 1.90260 2.16424 2.13294 1.96946 2.18077 2.00091 1.89045 1.79730 1.88588 1.95564 1.93223 2.12444 2.15612 2.00252 1.89690 1.90403 1.96169 1.90059 1.89091 1.90882 2.29765 0.18019 -1.89686 -1.10692 1.00022 3.04736 -1.07248 -3.13522 1.08669 -0.01286 3.13231 0.00585 -3.13871 1.36000 -2.73855 -0.68317 -1.85142 0.33322 2.38859 3.11715 -0.02099 0.04536 -3.09278 1.85002 -0.25963 -2.39292 -1.09941 3.07413 0.94084 0.06749 -3.05882 3.01706 -0.10925 -0.95794 1.15550 -3.03484 0.99381 3.10724 -1.08310 -3.08262 -0.96918 1.12366 1.04754 -1.04982 3.14074 -0.98674 -3.08410 1.10645 3.07993 0.98257 -1.11005 3.02522 0.94926 -1.16362 -1.13253 3.07470 0.96182 1.07465 -1.00131 -3.11418 1.11476 -3.07800 -0.97590 -1.08496 1.00547 3.10756 -3.10092 -1.01050 1.09160 0.03084 -3.11382 2.24495 -0.89971 -2.03626 1.10227 -1.70450 0.36561 2.48584 1.42150 -2.79158 -0.67134 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00016 -0.00009 -0.00007 -0.00036 -0.00029 -0.00027 -0.00023 -0.00026 -0.00003 -0.00006 0.00020 0.00019 0.00018 -0.00024 -0.00024 -0.00025 -0.00036 -0.00024 0.00007 0.00019 -0.00008 -0.00010 -0.00011 -0.00005 -0.00007 -0.00008 -0.00009 -0.00011 -0.00012 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00006 0.00007 0.00008 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00009 -0.00003 -0.00006 -0.00017 -0.00011 -0.00014 -0.00009 -0.00002 -0.00005 -0.00031 -0.00032 -0.00028 -0.00028 -0.00039 -0.00039 0.00074 0.00066 0.00076 0.00062 0.00054 0.00064 -0.00004 0.00002 -0.00008 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00006 0.00005 -0.00001 0.00002 -0.00002 0.00005 0.00003 0.00001 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-0.00003 0.00003 -0.00008 0.00005 0.00003 -0.00018 -0.00033 -0.00031 -0.00041 -0.00035 -0.00048 -0.00001 -0.00006 -0.00005 -0.00014 -0.00014 -0.00003 -0.00019 -0.00053 -0.00030 -0.00034 -0.00101 -0.00078 -0.00082 -0.00031 -0.00031 0.00016 0.00016 0.00006 0.00008 0.00007 -0.00071 -0.00070 -0.00071 -0.00021 -0.00009 0.00055 0.00068 -0.00018 -0.00018 -0.00022 -0.00013 -0.00013 -0.00016 -0.00022 -0.00022 -0.00025 0.00009 0.00009 0.00010 0.00004 0.00004 0.00005 0.00014 0.00014 0.00016 -0.00015 -0.00015 -0.00012 -0.00014 -0.00013 -0.00010 -0.00020 -0.00019 -0.00016 -0.00011 0.00003 -0.00005 -0.00023 -0.00009 -0.00017 -0.00018 -0.00005 -0.00012 -0.00022 -0.00039 -0.00016 -0.00032 -0.00025 -0.00042 0.00069 0.00058 0.00061 0.00056 0.00045 0.00048 3.58836 3.62590 2.88138 2.63856 2.38751 2.64054 1.88002 2.36061 2.39496 2.76356 2.60977 1.92808 2.73253 2.64596 1.93065 2.91341 2.90694 2.91366 2.93076 2.88689 2.09972 2.08711 2.08122 2.08895 2.08539 2.08570 2.08743 2.08905 2.08732 2.08110 2.08030 2.07909 2.07821 2.08274 2.87586 2.08846 2.07859 2.08754 1.73555 2.09852 1.91645 2.09677 2.09248 2.09179 2.13377 2.06754 2.06638 1.90898 1.77600 1.90767 1.94838 1.96540 1.94753 1.97660 1.95107 1.88943 1.92310 1.84751 1.86971 1.92823 1.93660 1.90909 1.90351 1.88842 1.89709 1.93040 1.93035 1.91773 1.89285 1.89608 1.89562 1.91000 1.92695 1.93641 1.88780 1.89797 1.90382 1.93894 1.88354 1.90041 1.92929 1.89698 1.91447 2.21635 1.90256 2.16426 2.13290 1.96945 2.18083 2.00088 1.89040 1.79728 1.88597 1.95572 1.93215 2.12441 2.15613 2.00253 1.89690 1.90400 1.96172 1.90051 1.89097 1.90885 2.29747 0.17986 -1.89717 -1.10733 0.99986 3.04688 -1.07249 -3.13528 1.08664 -0.01300 3.13218 0.00583 -3.13889 1.35947 -2.73885 -0.68351 -1.85243 0.33243 2.38778 3.11684 -0.02130 0.04552 -3.09261 1.85009 -0.25955 -2.39285 -1.10012 3.07343 0.94013 0.06728 -3.05891 3.01761 -0.10858 -0.95812 1.15532 -3.03506 0.99368 3.10712 -1.08326 -3.08284 -0.96940 1.12341 1.04762 -1.04974 3.14084 -0.98671 -3.08406 1.10651 3.08008 0.98272 -1.10990 3.02507 0.94911 -1.16374 -1.13267 3.07456 0.96171 1.07446 -1.00150 -3.11435 1.11465 -3.07797 -0.97595 -1.08519 1.00537 3.10740 -3.10111 -1.01054 1.09148 0.03062 -3.11420 2.24479 -0.90003 -2.03651 1.10186 -1.70381 0.36619 2.48646 1.42206 -2.79113 -0.67086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.003307 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.412432e-08 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 R37 R38 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 19 19 19 14 17 9 15 15 16 36 16 18 10 15 32 17 18 35 11 12 13 14 16 20 21 22 23 24 25 26 27 28 29 30 31 33 34 19 37 38 39 1.8989 1.9187 1.5248 1.3962 1.2634 1.3973 0.9949 1.2492 1.2674 1.4624 1.381 1.0203 1.446 1.4002 1.0217 1.5417 1.5383 1.5418 1.5509 1.5277 1.1111 1.1045 1.1013 1.1054 1.1035 1.1037 1.1046 1.1055 1.1046 1.1013 1.1008 1.1002 1.0997 1.1021 1.5218 1.1052 1.0999 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 9 16 10 10 15 17 17 18 2 2 2 11 11 12 7 7 7 14 14 16 9 9 9 21 21 22 9 9 9 24 24 25 9 9 9 27 27 28 1 1 1 10 10 30 2 2 3 4 4 5 1 1 1 8 8 33 6 6 8 18 18 18 37 37 38 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 15 36 15 32 32 18 35 35 11 12 13 12 13 13 14 16 20 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 31 30 31 31 3 7 7 5 10 10 8 33 34 33 34 34 8 19 19 37 38 39 38 39 39 99.447 120.236 109.8043 120.137 119.8888 119.8534 122.2525 118.4637 118.3887 109.3753 101.7556 109.2988 111.6328 112.6132 111.5874 113.2553 111.7872 108.2539 110.1736 105.8624 107.1298 110.479 110.9607 109.3826 109.0623 108.1971 108.696 110.6029 110.6022 109.8777 108.4523 108.6373 108.6114 109.4366 110.4058 110.9487 108.1622 108.7433 109.0822 111.083 107.9186 108.8884 110.5387 108.6979 109.6904 126.9869 109.0107 124.002 122.2085 112.842 124.9492 114.6435 108.3147 102.978 108.0529 112.0499 110.7089 121.7216 123.5365 114.7357 108.6845 109.0928 112.3966 108.8958 108.3414 109.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 14 14 14 15 15 15 9 9 36 36 15 15 15 32 32 32 10 10 32 32 18 18 18 35 35 35 17 17 35 35 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 7 7 7 16 16 16 20 20 20 7 7 14 14 20 20 6 6 6 8 8 1 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 18 18 18 18 18 14 14 14 17 17 17 9 9 9 15 15 16 16 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 10 30 31 8 33 34 11 12 13 3 7 5 10 14 16 20 14 16 20 2 3 2 3 1 33 34 1 33 34 6 19 6 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 30 31 1 30 31 1 30 31 4 5 4 5 4 5 37 38 39 37 38 131.6456 10.3241 -108.682 -63.4217 57.3081 174.6008 -61.4484 -179.635 62.2626 -0.7371 179.4684 0.3353 -179.8347 77.9222 -156.9073 -39.1428 -106.0787 19.0918 136.8562 178.5995 -1.2025 2.599 -177.203 105.9986 -14.8755 -137.1041 -62.9914 176.1345 53.9059 3.8669 -175.2577 172.8648 -6.2598 -54.886 66.2052 -173.8836 56.9408 178.032 -62.0568 -176.6211 -55.5299 64.3812 60.0195 -60.1503 179.9509 -56.5363 -176.7061 63.3951 176.4672 56.2974 -63.6014 173.3323 54.3885 -66.6705 -64.8892 176.1671 55.108 61.5732 -57.3706 -178.4296 63.8709 -176.3563 -55.915 -62.1638 57.6089 178.0502 -177.6699 -57.8971 62.5442 1.767 -178.4085 128.6261 -51.5494 -116.6689 63.1556 -97.6609 20.9477 142.4283 81.4457 -159.9456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015884 0.000000 4.881393 2.296854 0.000000 3.759422 4.415338 4.692900 0.000000 3.750393 5.798662 5.152849 2.267279 0.000000 4.650839 9.013102 8.197235 8.153473 7.158749 0.000000 3.264284 2.247549 2.320438 2.597668 3.610634 7.502503 0.000000 2.696864 7.452760 6.749740 5.909356 4.908559 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74101 1.22741 0.97689 1.00881 1.06760 0.86314 1.79880 1.80318 1.79556 0.21065 0.21015 0.21145 0.70710 0.76143 0.66306 0.57769 0.68785 0.47869 1.13224 0.85941 0.93915 0.88788 1.06397 1.22151 1.19005 0.22652 0.40123 0.36806 1.13243 0.85926 0.96665 0.84358 1.24686 1.12018 1.05391 0.42792 0.39092 0.23788 1.13227 0.85946 0.95167 0.85992 1.23370 1.10624 1.14216 0.44643 0.31611 0.35294 1.13249 0.85918 0.97599 0.84021 1.05269 1.19094 1.15152 0.28384 0.34539 0.37706 1.13246 0.85925 0.97214 0.83792 1.27531 1.06461 1.06514 0.43565 0.21020 0.38790 1.15903 0.83124 0.81581 0.69772 1.00793 1.13981 1.00514 0.18875 0.35706 0.18300 1.15916 0.83118 0.82762 0.66243 0.98389 0.97863 1.16155 0.11560 0.17524 0.43828 1.17445 0.81401 0.75456 0.39742 0.77873 0.84363 0.89842 -0.01102 -0.00168 -0.01109 1.17425 0.81408 0.73217 0.58837 0.83431 0.85906 0.94688 0.02028 0.03179 0.19434 1.17419 0.81427 0.72492 0.69333 0.92282 0.87080 0.94436 0.21553 0.14814 0.25181 1.17421 0.81423 0.72729 0.69590 0.90560 0.93359 0.89157 0.19178 0.22892 0.16953 1.17419 0.81427 0.72502 0.69296 0.91825 0.90696 0.91266 0.21162 0.20306 0.20113 1.17424 0.81413 0.71861 0.76740 0.90633 0.93325 0.85203 0.17590 0.24866 0.09611 1.17440 0.81428 0.79918 0.10957 0.83520 0.82363 0.85478 0.06535 0.10376 0.11144 1.17457 0.81391 0.80789 0.21361 0.79493 0.89630 0.77351 0.12044 0.13491 0.11098 1.17423 0.81429 0.72518 0.78834 0.81139 0.89314 0.96864 0.09691 0.12156 0.22508 1.17452 0.81424 0.79627 0.19472 0.86213 0.88144 0.75950 0.08174 0.04827 0.14870 1.17415 0.81428 0.72811 0.70272 0.91245 0.92458 0.92449 0.19978 0.21933 0.19419 0.50674 0.18570 0.51259 0.26362 0.51046 0.21074 0.51409 0.26923 0.51288 0.25898 0.51292 0.25981 0.51254 0.27228 0.51427 0.26946 0.51267 0.26435 0.51034 0.21004 0.51193 0.19730 0.51077 0.18061 0.48618 0.15861 0.51117 0.20489 0.51116 0.19687 0.49317 0.17186 0.47349 0.13116 0.51058 0.25636 0.50810 0.22881 0.51022 0.25360 -2.1226 3.3804 -1.4262 4.2387 -123.0828 -124.4020 -123.4405 16.9060 3.1892 -4.7099 0.5589 -0.7602 0.2012 16.9060 3.1892 -4.7099 -109.2358 73.8782 14.9862 -91.1373 86.3575 9.5465 6.8263 12.6879 -26.9716 -3.8880 -9250.2519 -1786.7713 -627.1128 654.4479 89.8250 19.8144 -143.8655 37.2547 -2.7881 -2214.6408 -1678.7453 -380.1575 2.7755 -21.3859 -44.2130 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 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.971377 0.000000 4.637203 2.380822 0.000000 3.837365 4.495864 4.779879 0.000000 3.696220 5.900557 5.215276 2.318100 0.000000 4.106413 8.026792 6.553989 6.043390 4.109838 0.000000 3.278947 2.261192 2.335596 2.614185 3.665326 6.029001 0.000000 2.843644 7.419721 6.621391 4.756717 3.282368 2.330841 5.326083 0.000000 6.244909 1.524842 2.940441 5.993925 7.319565 9.168134 3.703155 8.759622 0.000000 2.851275 3.644972 2.830281 2.437956 2.465922 4.713744 1.462438 4.222202 4.983364 0.000000 6.169443 2.502349 3.088438 6.813320 7.841814 8.991140 4.291915 8.766121 1.541690 5.392295 0.000000 7.024608 2.376388 4.386852 6.537347 8.200654 10.325862 4.598761 9.644611 1.538276 6.014984 2.547876 0.000000 7.187446 2.501277 3.090355 6.449216 7.627045 9.614019 4.301510 9.447850 1.541827 5.389771 2.565542 2.547304 0.000000 1.898901 4.421179 3.306045 3.592158 3.005309 3.616801 2.516930 3.325807 5.624321 1.550877 5.619298 6.720145 6.214996 0.000000 4.177519 1.396236 1.263421 3.926027 4.859177 6.767513 1.381041 6.390764 2.533540 2.464557 3.065552 3.716841 3.071260 3.226024 0.000000 3.231846 4.690016 4.274663 1.397297 1.249183 4.762111 2.476101 3.825885 6.138338 1.527704 6.731715 6.965802 6.519252 2.524534 3.737617 0.000000 1.918725 6.819718 6.121681 5.006419 4.028390 2.842982 4.970567 1.446030 8.065540 4.122955 7.885886 8.921388 8.914878 2.912622 5.883362 4.158748 0.000000 3.813364 7.957253 6.778920 5.330887 3.368581 1.267370 5.817368 1.400181 9.235123 4.501562 9.225143 10.272262 9.734962 3.629270 6.772754 4.170402 2.492485 0.000000 4.982820 8.768039 7.632877 5.520448 3.344859 2.460353 6.535153 2.461651 10.105513 5.161461 10.273064 11.114552 10.475232 4.677277 7.584962 4.455814 3.829301 1.521837 0.000000 3.808604 3.926465 2.564357 3.124188 2.793158 4.856116 2.095527 4.840498 5.079407 1.111110 5.507052 6.267183 5.175828 2.140509 2.618071 2.137373 4.867693 4.814036 5.352226 0.000000 5.697521 2.711413 3.566249 6.754208 7.828974 8.830340 4.312326 8.424053 2.188164 5.432097 1.104450 2.779759 3.520159 5.481479 3.320239 6.716462 7.426069 9.018917 10.144606 5.750841 0.000000 5.863605 2.809679 2.446421 6.726809 7.440872 8.267199 4.119937 8.292219 2.191922 4.977764 1.101331 3.507951 2.796412 5.069752 2.842887 6.424656 7.444187 8.614776 9.681750 4.954791 1.796458 0.000000 7.238834 3.459630 4.021941 7.869886 8.920421 9.989510 5.369706 9.840044 2.174848 6.467706 1.105430 2.804188 2.843710 6.685985 4.109074 7.811823 8.929381 10.276335 11.337769 6.516814 1.790062 1.793154 0.000000 6.621086 2.599969 4.740517 6.482339 8.195693 10.193692 4.624357 9.342384 2.186044 6.057670 2.777235 1.103541 3.506859 6.612485 3.935139 6.958166 8.524965 10.095154 11.003706 6.489094 2.551644 3.786228 3.135454 0.000000 7.304892 2.601198 4.741902 6.219973 8.055380 10.584565 4.632832 9.797478 2.186156 6.058093 3.507470 1.103700 2.774641 6.976325 3.939682 6.818000 9.207591 10.425903 11.138048 6.297448 3.782602 4.352121 3.822409 1.790802 0.000000 8.006293 3.370143 5.115011 7.624140 9.245062 11.241124 5.626018 10.655310 2.177611 7.009993 2.821506 1.104620 2.822452 7.662787 4.630310 8.019255 9.886571 11.253827 12.127011 7.186727 3.161049 3.831341 2.626201 1.793630 1.793469 0.000000 8.162559 3.458890 4.027862 7.542169 8.725063 10.581557 5.378711 10.480307 2.175705 6.467450 2.848751 2.800346 1.105484 7.218390 4.115604 7.622216 9.890969 10.759066 11.531762 6.229629 3.858315 3.185957 2.681315 3.820536 3.126166 2.623682 0.000000 7.445871 2.705018 3.562237 6.110255 7.452095 9.873683 4.321271 9.586142 2.187434 5.419944 3.519417 2.781265 1.104559 6.474188 3.322300 6.342901 9.184713 9.878777 10.481463 5.194309 4.353466 3.797810 3.855769 3.781875 2.550975 3.167244 1.789799 0.000000 6.933739 2.812092 2.451824 6.362738 7.219283 8.946486 4.135124 9.016625 2.191843 4.980238 2.793064 3.507492 1.101269 5.728962 2.853335 6.206845 8.533747 9.164770 9.901700 4.587777 3.797793 2.571667 3.173820 4.351799 3.785881 3.830216 1.793678 1.796718 0.000000 2.470617 5.439997 4.076442 4.044647 2.759253 2.603970 3.457649 2.771229 6.615956 2.194316 6.591280 7.765987 7.076720 1.100839 4.174027 2.757945 2.700744 2.713150 3.759463 2.460711 6.503049 5.948035 7.632441 7.698540 7.995267 8.696893 8.076818 7.310096 6.487556 0.000000 2.483728 4.158934 2.732594 4.448078 4.030787 4.101731 2.734453 4.188924 5.136269 2.170173 4.893376 6.350480 5.727170 1.100200 2.950464 3.469354 3.540192 4.397080 5.548380 2.464415 4.792765 4.224266 5.910551 6.279995 6.755407 7.200054 6.650673 6.157451 5.172939 1.799569 0.000000 3.449631 2.384304 3.235423 2.222293 3.861588 6.592291 1.020289 5.545334 3.909043 2.160279 4.663592 4.473385 4.650432 3.191212 2.085924 2.619938 5.208312 6.213888 6.857123 2.938592 4.558915 4.711647 5.718149 4.370527 4.363679 5.561209 5.706558 4.529524 4.703890 4.123910 3.558246 0.000000 2.493398 7.095285 6.092356 5.757534 4.600078 2.382829 5.353339 2.070271 8.216181 4.451250 7.868668 9.194831 9.010537 3.020228 6.070331 4.752682 1.099729 2.554122 4.056952 5.023630 7.447494 7.307444 8.865844 8.844292 9.576374 10.099257 9.939355 9.383296 8.531692 2.651532 3.372199 5.761113 0.000000 2.417855 7.369825 6.929187 5.587418 4.862453 3.745333 5.656242 2.121865 8.606564 4.989580 8.386998 9.328157 9.584304 3.848087 6.582243 4.945351 1.102134 3.318800 4.536014 5.830157 7.803218 8.041594 9.410403 8.814070 9.630628 10.288131 10.538663 9.863007 9.290992 3.775821 4.414079 5.747493 1.811439 0.000000 3.145599 7.540983 6.995226 4.363814 3.061441 3.226004 5.408411 1.021655 8.959698 4.384465 9.113255 9.730647 9.661226 3.797241 6.607088 3.657809 2.131430 2.089150 2.571494 5.085340 8.758301 8.732833 10.206996 9.406609 9.783371 10.780225 10.721749 9.696528 9.310014 3.385896 4.777429 5.458822 2.990624 2.505240 0.000000 4.431388 5.444420 5.748969 0.994862 2.403233 6.309757 3.608669 4.870964 6.935853 3.303146 7.793266 7.398979 7.358507 4.339525 4.916246 1.970826 5.337329 5.441470 5.393009 3.915714 7.715492 7.721364 8.844323 7.323563 7.005789 8.487167 8.445604 6.946231 7.287228 4.627556 5.281724 3.168534 6.172944 5.847091 4.298073 0.000000 4.958484 8.203128 7.111772 4.770310 2.517886 3.023736 5.956362 2.894389 9.556137 4.575980 9.864081 10.553853 9.825848 4.413284 7.028433 3.722900 4.210100 2.148247 1.105160 4.679080 9.818256 9.300378 10.930116 10.518707 10.495846 11.572895 10.896265 9.744724 9.265048 3.570606 5.341231 6.266597 4.536348 5.009774 2.836005 4.609299 0.000000 5.866116 9.545366 8.205381 6.468803 4.207195 2.609822 7.343874 3.357035 10.821633 5.919619 10.934175 11.911744 11.102018 5.384346 8.297395 5.333064 4.620310 2.149637 1.099940 5.951648 10.859096 10.263739 11.971819 11.850660 11.960982 12.895451 12.134989 11.136147 10.447704 4.366202 6.141379 7.754901 4.633179 5.341545 3.611971 6.361292 1.794043 0.000000 5.335469 9.340134 8.421374 5.786916 3.818767 3.294620 7.095446 2.649593 10.736908 5.810255 10.946019 11.642942 11.189515 5.367204 8.244185 4.922029 4.080551 2.194860 1.104687 6.138450 10.743942 10.428337 12.029493 11.460965 11.626271 12.685413 12.263128 11.153491 10.689681 4.562453 6.304659 7.278680 4.488629 4.555155 2.425320 5.506727 1.791665 1.798920 0.000000 0.7083045 0.1404320 0.1341227 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= 228 228 228 228 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10552 LenP2D= 32379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.45D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1313.10564885260 -1312.91506544150 0.190583411106 -1313.44682631081 -0.531760869317 -1313.37462039529 0.072205915520 -1313.60286575103 -0.228245355738 -1313.66206305616 -0.059197305132 -1313.66443042622 -0.002367370060 -1313.66513856621 -0.000708139990 -1313.66517472070 -0.000036154488 -1313.66524982204 -0.000075101337 -1313.66524824051 0.000001581532 -1313.66525043659 -0.000002196083 -1313.66525043530 0.000000001290 -1313.66525047854 -0.000000043243 -1313.66525048313 -0.000000004583 -1313.66525048340 -0.000000000276 -1313.66525048343 -0.000000000029 -1313.66525048342 0.000000000011 -1313.66525048 18 1.309764555667e+03 -6.347879792916e+03 2.094752129678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35095732e-01 1.32993531e+00 -5.61123924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 8 7 7 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 1 1 1 -0.008930982 0.009726742 -0.038581211 0.013414174 0.018309851 -0.032795751 0.012741375 -0.007070962 0.048926167 -0.020333271 -0.002578184 -0.021470639 0.029289084 0.018824711 0.017472658 -0.004700382 -0.054874055 -0.007814554 -0.009345660 -0.001595049 -0.013550699 0.004469011 0.003318431 0.007246134 -0.025090679 -0.022086598 0.022158421 -0.009956295 -0.005536612 -0.000517536 -0.002324977 -0.018500268 0.003460872 0.004958991 0.005790072 -0.009165511 -0.016118267 0.002864166 0.010604663 0.004415881 0.000816782 0.030417134 0.019162607 0.018996129 -0.025728847 -0.005040023 -0.017228701 0.004727442 0.012338754 -0.015303693 -0.001506273 0.001363957 0.044805090 0.005995742 0.007485060 0.003857168 0.003563182 0.002286032 -0.001985796 0.008121196 0.002226151 -0.002488333 -0.006278948 0.001924718 0.005639279 0.003153901 -0.005647906 -0.003708827 -0.002804656 0.003278127 -0.004328556 -0.003760228 -0.002918800 0.005925649 -0.000460550 -0.002340863 -0.002615675 0.003893680 -0.006831852 -0.002025263 -0.002418485 -0.002314047 0.005560453 -0.003721040 0.006571648 -0.001586504 0.000680293 0.002652089 0.002786090 0.005591915 -0.005405004 -0.002254995 0.003121425 -0.002304424 0.001482292 -0.004181810 -0.005618906 -0.005190970 0.002729054 -0.005464848 -0.004602309 -0.007269090 0.001383351 0.005636304 -0.000519069 0.004138541 0.010238609 -0.002627133 0.000109261 0.006298574 0.005540375 0.002781285 -0.002197527 0.000815745 0.003697088 0.006882484 -0.003047970 0.054874055 0.013276198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1313.70375128115 -1313.70380070971 -0.000049428559 -1313.70394890672 -0.000148197015 -1313.70393881732 0.000010089398 -1313.70395011384 -0.000011296513 -1313.70395035140 -0.000000237566 -1313.70395044401 -0.000000092612 -1313.70395045142 -0.000000007410 -1313.70395045214 -0.000000000716 -1313.70395045231 -0.000000000171 -1313.70395045232 -0.000000000012 -1313.70395045 11 1.308391676423e+03 -6.406460374810e+03 2.125475600143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.079100 -18.837431 -18.790793 -18.790132 -18.741369 -18.734914 -14.034219 -14.030128 -10.064412 -10.042722 -10.005554 -9.979507 -9.972414 -9.962834 -9.931119 -9.896833 -9.887695 -9.882623 -9.881995 -7.679849 -5.703208 -5.698472 -5.688978 -1.043677 -0.997966 -0.962682 -0.948586 -0.920322 -0.861569 -0.851800 -0.747167 -0.725736 -0.698956 -0.668449 -0.630642 -0.624677 -0.622501 -0.591114 -0.571284 -0.538545 -0.536052 -0.524300 -0.485031 -0.462955 -0.450969 -0.447063 -0.436008 -0.420279 -0.413735 -0.409056 -0.407921 -0.399100 -0.390687 -0.383160 -0.378378 -0.374895 -0.373059 -0.360448 -0.356246 -0.354402 -0.344851 -0.341738 -0.339131 -0.333159 -0.320178 -0.308467 -0.304829 -0.304556 -0.300837 -0.289279 -0.284303 -0.260419 -0.243481 -0.226026 -0.223821 -0.221036 -0.206585 -0.194198 -0.075531 -0.034463 -0.007835 0.005799 0.015522 0.017704 0.049687 0.053168 0.083214 0.088014 0.097798 0.104293 0.109245 0.112283 0.122262 0.124289 0.127191 0.129075 0.136360 0.148770 0.153963 0.158769 0.161237 0.162370 0.169022 0.171179 0.173837 0.176460 0.181025 0.186372 0.187858 0.196269 0.203733 0.204636 0.209258 0.232536 0.241767 0.243078 0.255667 0.261756 0.263547 0.268592 0.271327 0.278609 0.281593 0.286539 0.292032 0.300879 0.308827 0.316248 0.327299 0.335295 0.337727 0.352130 0.361516 0.368712 0.372670 0.376217 0.379469 0.386266 0.392014 0.399235 0.410081 0.429350 0.437369 0.452071 0.456100 0.458465 0.479330 0.494674 0.500602 0.516583 0.521528 0.529650 0.547173 0.569777 0.583331 0.584166 0.602502 0.603512 0.617368 0.626021 0.651493 0.673275 0.680342 0.690492 0.731795 0.733064 0.746848 0.757538 0.794351 0.811598 0.815040 0.827635 0.840603 0.846161 0.857346 0.868641 0.872147 0.891161 0.899550 0.926888 0.942488 0.948548 0.950947 0.963669 0.984325 1.001812 1.012846 1.034980 1.053908 1.064240 1.071898 1.088755 1.097950 1.111609 1.127891 1.135447 1.151048 1.159439 1.177707 1.185559 1.198032 1.220328 1.235032 1.244392 1.256116 1.277600 1.304478 1.372777 1.385384 1.472037 1.608901 1.683547 1.694059 1.718771 1.790036 5.156085 5.169382 5.255177 7.396822 22.351304 22.392992 22.399200 22.491014 22.520169 22.559662 22.616152 22.625029 22.627661 22.632236 22.645731 31.455502 31.501865 41.431699 41.523809 41.550097 41.559098 41.563669 191.630498 121.096305 29.115983 29.116553 29.115860 29.117519 29.117628 22.045910 22.044801 15.957266 15.959168 15.959282 15.958173 15.962887 15.958640 15.956255 15.954877 15.955576 15.955756 15.955762 18.393037 17.453320 17.460694 17.473086 2.509008 2.396773 2.852958 2.451481 2.719908 2.024228 2.122053 1.594746 1.675787 1.685306 1.713093 1.600289 1.362994 1.346397 1.859225 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74106 1.22733 0.97795 1.00860 1.07172 0.86855 1.79112 1.81007 1.79349 0.21250 0.20962 0.21217 0.59985 0.84147 0.63021 0.41820 0.94833 0.49616 1.13238 0.85932 0.94510 0.90754 0.98983 1.24404 1.18629 0.20043 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0.13447 0.82580 0.80495 0.83982 0.05044 0.12688 0.10246 1.17469 0.81388 0.81015 0.25488 0.84283 0.82186 0.74935 0.09640 0.13468 0.12236 1.17435 0.81430 0.72169 0.80485 0.77791 0.85613 0.98358 0.10302 0.15732 0.26089 1.17462 0.81420 0.79960 0.22495 0.76066 0.87660 0.81788 0.13286 0.07626 0.05172 1.17418 0.81433 0.72538 0.71964 0.92440 0.88210 0.93804 0.20618 0.17125 0.23049 0.50173 0.20034 0.50913 0.26899 0.50649 0.22456 0.50886 0.28177 0.50950 0.26154 0.50959 0.26353 0.50893 0.28672 0.50889 0.28136 0.50933 0.27158 0.50650 0.22422 0.50526 0.17860 0.50764 0.18137 0.48070 0.15736 0.50250 0.18627 0.51040 0.22138 0.49429 0.19267 0.46983 0.14055 0.50045 0.21576 0.50532 0.23830 0.50787 0.27733 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 36 37 38 39 S O O O O O N N 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 H H H 0.141594 -0.326070 -0.308545 -0.421819 -0.237859 -0.278271 -0.402811 -0.291435 0.336288 -0.143616 -0.710480 -0.703008 -0.710646 -0.660440 0.324981 0.178905 -0.654040 0.270658 -0.785974 0.297927 0.221884 0.268946 0.209379 0.228960 0.226881 0.204348 0.209750 0.219091 0.269285 0.316139 0.310996 0.361941 0.311232 0.268219 0.313046 0.389617 0.283782 0.256375 0.214792 0.00000 -3.54211155e-01 1.35876485e+00 -1.59954659e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9003 3.4536 -4.0656 5.4100 -108.6938 -116.3693 -125.5603 11.9169 -12.9814 0.1223 8.1806 0.5052 -8.6858 11.9169 -12.9814 0.1223 -105.4850 110.7828 -8.7045 -15.9671 51.3575 -57.6443 -6.3439 47.8444 -18.1843 8.6917 -8211.3559 -1213.4727 -820.2664 40.3462 -241.6578 -308.1961 -84.0816 -7.4043 -14.0612 -1676.2028 -1636.9167 -328.8922 75.4004 -43.7280 -76.9913 0 -1313.7039505 7.858E-9 1.087E-5 6.0821034,0.375571,-6.4576745,8.8599323,-9.6513839,0.0909615 C01 [X(C11H20N2O5S1)] -0.3542112 1.3587648 -1.5995466 @ -0.000013993 -0.000004919 0.000006737 -0.000042123 -0.000009090 0.000000956 0.000000776 0.000000461 0.000000204 0.000003017 0.000002643 0.000001968 0.000006482 0.000018529 0.000004095 0.000003346 0.000007536 -0.000008159 0.000019351 -0.000020400 0.000000908 -0.000031928 0.000006962 0.000027556 0.000042770 0.000019802 -0.000021886 0.000003339 0.000024924 -0.000017512 -0.000000308 -0.000012113 0.000001338 -0.000005378 -0.000001773 -0.000006827 -0.000010725 -0.000005025 0.000010843 -0.000001998 -0.000007380 -0.000014085 0.000012271 0.000000143 0.000010960 -0.000015498 -0.000023871 0.000002870 0.000031023 0.000024106 0.000004190 0.000008759 -0.000011873 0.000001455 -0.000010707 0.000001748 -0.000004845 -0.000003450 -0.000004478 0.000007685 0.000000297 -0.000000389 -0.000001289 0.000000573 -0.000000178 0.000000653 0.000001538 0.000000674 -0.000000214 0.000000383 -0.000002046 -0.000002480 0.000001101 0.000000043 -0.000001760 0.000001420 -0.000000569 -0.000002367 0.000000102 -0.000001059 -0.000007129 0.000001133 0.000000481 -0.000002265 0.000002138 0.000000619 -0.000003667 0.000004028 -0.000000736 0.000003055 -0.000006629 0.000002436 0.000000835 -0.000009855 0.000005737 0.000000037 -0.000001886 -0.000011090 0.000001411 -0.000002979 -0.000006366 0.000001882 0.000010590 -0.000008079 -0.000013271 0.000001127 0.000004575 0.000000545 0.000002156 0.000007341 0.000006195 -0.000001634 0.000003154 0.000006157 0.000001372 -0.000000481 0.000005221 272.19309999999984 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000088223 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H20N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.19309999999984 0 1 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19077.inp" -scrdir="/scratch/" chk=000088223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088223 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 32 16 16 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000252 0.000049 0.088424 0.027641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.8891224139 238 548 238 78 78 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 39 39 39 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 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.971377 0.000000 4.637203 2.380822 0.000000 3.837364 4.495864 4.779879 0.000000 3.696220 5.900557 5.215276 2.318101 0.000000 4.106413 8.026792 6.553989 6.043391 4.109838 0.000000 3.278947 2.261192 2.335596 2.614185 3.665326 6.029001 0.000000 2.843644 7.419722 6.621391 4.756718 3.282368 2.330841 5.326083 0.000000 6.244908 1.524841 2.940441 5.993924 7.319565 9.168134 3.703155 8.759622 0.000000 2.851275 3.644972 2.830281 2.437956 2.465921 4.713744 1.462438 4.222202 4.983364 0.000000 6.169442 2.502348 3.088438 6.813320 7.841814 8.991140 4.291914 8.766121 1.541690 5.392295 0.000000 7.024609 2.376388 4.386853 6.537346 8.200654 10.325862 4.598762 9.644611 1.538276 6.014985 2.547876 0.000000 7.187446 2.501277 3.090356 6.449216 7.627045 9.614019 4.301510 9.447851 1.541827 5.389771 2.565542 2.547305 0.000000 1.898901 4.421179 3.306044 3.592158 3.005309 3.616801 2.516930 3.325808 5.624321 1.550878 5.619297 6.720145 6.214996 0.000000 4.177519 1.396237 1.263421 3.926027 4.859177 6.767513 1.381041 6.390764 2.533540 2.464557 3.065552 3.716842 3.071260 3.226024 0.000000 3.231846 4.690016 4.274663 1.397298 1.249183 4.762111 2.476101 3.825886 6.138338 1.527703 6.731715 6.965802 6.519252 2.524534 3.737618 0.000000 1.918725 6.819719 6.121681 5.006419 4.028390 2.842982 4.970567 1.446030 8.065540 4.122955 7.885886 8.921389 8.914878 2.912622 5.883362 4.158748 0.000000 3.813364 7.957253 6.778920 5.330888 3.368582 1.267370 5.817368 1.400180 9.235123 4.501562 9.225143 10.272263 9.734963 3.629270 6.772754 4.170402 2.492484 0.000000 4.982820 8.768040 7.632877 5.520449 3.344859 2.460354 6.535153 2.461651 10.105513 5.161461 10.273064 11.114553 10.475233 4.677277 7.584962 4.455814 3.829301 1.521838 0.000000 3.808604 3.926466 2.564357 3.124188 2.793158 4.856117 2.095528 4.840499 5.079407 1.111110 5.507053 6.267183 5.175828 2.140510 2.618071 2.137373 4.867693 4.814036 5.352227 0.000000 5.697521 2.711413 3.566249 6.754208 7.828973 8.830341 4.312326 8.424054 2.188164 5.432098 1.104450 2.779760 3.520159 5.481479 3.320239 6.716462 7.426069 9.018917 10.144607 5.750841 0.000000 5.863606 2.809679 2.446422 6.726810 7.440872 8.267199 4.119937 8.292220 2.191922 4.977766 1.101332 3.507951 2.796412 5.069753 2.842887 6.424657 7.444188 8.614776 9.681751 4.954792 1.796459 0.000000 7.238834 3.459630 4.021942 7.869886 8.920421 9.989511 5.369707 9.840045 2.174848 6.467707 1.105431 2.804189 2.843710 6.685986 4.109074 7.811824 8.929381 10.276336 11.337770 6.516814 1.790062 1.793154 0.000000 6.621085 2.599969 4.740517 6.482338 8.195693 10.193691 4.624356 9.342384 2.186044 6.057670 2.777235 1.103541 3.506860 6.612485 3.935139 6.958166 8.524964 10.095153 11.003706 6.489094 2.551643 3.786228 3.135454 0.000000 7.304891 2.601197 4.741902 6.219973 8.055379 10.584565 4.632832 9.797478 2.186156 6.058093 3.507469 1.103700 2.774641 6.976325 3.939682 6.818000 9.207591 10.425903 11.138048 6.297448 3.782602 4.352121 3.822409 1.790802 0.000000 8.006293 3.370143 5.115012 7.624140 9.245062 11.241124 5.626018 10.655311 2.177611 7.009994 2.821507 1.104621 2.822452 7.662788 4.630311 8.019255 9.886571 11.253827 12.127011 7.186727 3.161050 3.831341 2.626201 1.793631 1.793469 0.000000 8.162559 3.458890 4.027863 7.542169 8.725063 10.581557 5.378711 10.480307 2.175705 6.467450 2.848752 2.800347 1.105484 7.218390 4.115604 7.622216 9.890970 10.759066 11.531762 6.229629 3.858315 3.185957 2.681316 3.820537 3.126166 2.623683 0.000000 7.445870 2.705017 3.562238 6.110255 7.452094 9.873683 4.321271 9.586143 2.187434 5.419944 3.519418 2.781265 1.104559 6.474188 3.322300 6.342901 9.184713 9.878777 10.481463 5.194309 4.353466 3.797810 3.855769 3.781876 2.550975 3.167244 1.789800 0.000000 6.933739 2.812091 2.451824 6.362738 7.219283 8.946487 4.135123 9.016625 2.191842 4.980239 2.793064 3.507492 1.101269 5.728962 2.853335 6.206845 8.533748 9.164771 9.901701 4.587777 3.797793 2.571667 3.173820 4.351799 3.785881 3.830216 1.793678 1.796718 0.000000 2.470617 5.439998 4.076442 4.044648 2.759253 2.603969 3.457650 2.771229 6.615957 2.194317 6.591280 7.765988 7.076721 1.100839 4.174027 2.757946 2.700744 2.713150 3.759463 2.460712 6.503050 5.948036 7.632442 7.698541 7.995267 8.696894 8.076819 7.310096 6.487556 0.000000 2.483728 4.158934 2.732594 4.448078 4.030787 4.101731 2.734453 4.188925 5.136269 2.170174 4.893375 6.350481 5.727171 1.100200 2.950464 3.469355 3.540192 4.397080 5.548381 2.464416 4.792765 4.224267 5.910551 6.279995 6.755406 7.200054 6.650673 6.157451 5.172939 1.799569 0.000000 3.449631 2.384304 3.235422 2.222293 3.861588 6.592291 1.020289 5.545335 3.909043 2.160279 4.663591 4.473385 4.650431 3.191213 2.085923 2.619939 5.208312 6.213888 6.857124 2.938592 4.558914 4.711647 5.718149 4.370527 4.363679 5.561209 5.706557 4.529522 4.703889 4.123911 3.558246 0.000000 2.493398 7.095285 6.092356 5.757535 4.600078 2.382828 5.353340 2.070271 8.216181 4.451250 7.868667 9.194832 9.010537 3.020228 6.070331 4.752682 1.099729 2.554122 4.056952 5.023631 7.447495 7.307445 8.865845 8.844292 9.576374 10.099257 9.939356 9.383296 8.531692 2.651531 3.372200 5.761114 0.000000 2.417855 7.369826 6.929187 5.587418 4.862453 3.745332 5.656243 2.121864 8.606564 4.989580 8.386997 9.328158 9.584304 3.848087 6.582243 4.945351 1.102134 3.318799 4.536014 5.830157 7.803218 8.041595 9.410403 8.814069 9.630628 10.288131 10.538663 9.863007 9.290992 3.775820 4.414079 5.747493 1.811439 0.000000 3.145599 7.540984 6.995226 4.363815 3.061442 3.226004 5.408411 1.021654 8.959698 4.384465 9.113255 9.730647 9.661227 3.797242 6.607089 3.657809 2.131429 2.089150 2.571494 5.085340 8.758302 8.732834 10.206997 9.406609 9.783371 10.780225 10.721750 9.696528 9.310015 3.385897 4.777430 5.458823 2.990624 2.505240 0.000000 4.431387 5.444420 5.748969 0.994862 2.403233 6.309757 3.608669 4.870963 6.935852 3.303145 7.793266 7.398979 7.358507 4.339525 4.916246 1.970826 5.337328 5.441470 5.393009 3.915713 7.715492 7.721364 8.844323 7.323563 7.005789 8.487167 8.445603 6.946230 7.287228 4.627556 5.281724 3.168534 6.172943 5.847091 4.298073 0.000000 4.958485 8.203128 7.111772 4.770311 2.517887 3.023736 5.956362 2.894390 9.556137 4.575980 9.864081 10.553853 9.825849 4.413285 7.028434 3.722900 4.210100 2.148248 1.105160 4.679080 9.818257 9.300379 10.930117 10.518707 10.495846 11.572896 10.896266 9.744724 9.265048 3.570606 5.341232 6.266597 4.536348 5.009774 2.836006 4.609299 0.000000 5.866116 9.545366 8.205381 6.468803 4.207196 2.609822 7.343874 3.357036 10.821633 5.919619 10.934175 11.911745 11.102018 5.384346 8.297395 5.333064 4.620311 2.149638 1.099940 5.951648 10.859097 10.263740 11.971820 11.850660 11.960982 12.895451 12.134989 11.136147 10.447704 4.366202 6.141379 7.754902 4.633179 5.341545 3.611972 6.361292 1.794043 0.000000 5.335469 9.340135 8.421374 5.786917 3.818767 3.294620 7.095446 2.649593 10.736908 5.810254 10.946019 11.642942 11.189515 5.367204 8.244184 4.922029 4.080550 2.194860 1.104686 6.138449 10.743943 10.428337 12.029494 11.460965 11.626271 12.685414 12.263128 11.153491 10.689681 4.562453 6.304660 7.278680 4.488629 4.555155 2.425320 5.506727 1.791665 1.798920 0.000000 C11H20N2O5S 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 0 0 0 0 272.19309999999984 AuxInfo=1/0/N:19,11,12,13,14,17,18,10,16,15,9,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,9.3,10.3,14.1,16.1,17.1/rA:39SOO1OO1O1NNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s7;s9;s9;s9;s1s10;s2s3s7;s4s5s10;s1s8;s6s8;s18;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s17;s17;s8;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7083045 0.1404320 0.1341227 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= 12561 NPrTT= 62586 LenC2= 10552 LenP2D= 32379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.45D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1313.15861701378 -1312.42533141588 0.733285597902 -1313.22683098655 -0.801499570670 -1313.57178029304 -0.344949306493 -1313.60931052038 -0.037530227338 -1313.69910823998 -0.089797719600 -1313.70246230118 -0.003354061203 -1313.70360856881 -0.001146267633 -1313.70371039861 -0.000101829791 -1313.70371916576 -0.000008767156 -1313.70389242516 -0.000173259395 -1313.70389095966 0.000001465498 -1313.70389318602 -0.000002226362 -1313.70389321474 -0.000000028715 -1313.70389328149 -0.000000066759 -1313.70389328443 -0.000000002932 -1313.70389328487 -0.000000000439 -1313.70389328490 -0.000000000036 -1313.70389328494 -0.000000000039 -1313.70389328 19 1.308391973580e+03 -6.406460727711e+03 2.125475738432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296841. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.27D+02 4.52D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 8.72D+01 3.77D+00. 117 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.53D-01 5.40D-02. 117 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 9.83D-05 6.89D-04. 70 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.41D-08 1.67D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.57D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.82D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 546 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.422 6.726 143.062 5.887 -3.670 149.481 312.203 10.413 229.163 19.855 -27.750 304.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2839.400S 2017-06-16T06:58:06.000+02:00 -88.07908 -18.83743 -18.79080 -18.79012 -18.74138 -18.73491 -14.03422 -14.03012 -10.06441 -10.04273 -10.00556 -9.97951 -9.97242 -9.96283 -9.93111 -9.89683 -9.88770 -9.88262 -9.88200 -7.67983 -5.70319 -5.69845 -5.68896 -1.04368 -0.99797 -0.96269 -0.94859 -0.92032 -0.86157 -0.85180 -0.74717 -0.72574 -0.69896 -0.66845 -0.63064 -0.62468 -0.62250 -0.59111 -0.57129 -0.53854 -0.53605 -0.52430 -0.48503 -0.46295 -0.45097 -0.44707 -0.43601 -0.42028 -0.41373 -0.40906 -0.40792 -0.39910 -0.39069 -0.38316 -0.37838 -0.37490 -0.37306 -0.36045 -0.35624 -0.35440 -0.34485 -0.34174 -0.33913 -0.33316 -0.32018 -0.30846 -0.30483 -0.30456 -0.30084 -0.28928 -0.28430 -0.26042 -0.24348 -0.22602 -0.22382 -0.22104 -0.20658 -0.19419 -0.07553 -0.03446 -0.00784 0.00580 0.01552 0.01771 0.04968 0.05316 0.08322 0.08801 0.09781 0.10428 0.10925 0.11228 0.12226 0.12429 0.12720 0.12907 0.13636 0.14877 0.15396 0.15878 0.16125 0.16238 0.16903 0.17118 0.17384 0.17646 0.18103 0.18638 0.18787 0.19628 0.20374 0.20464 0.20926 0.23257 0.24178 0.24308 0.25568 0.26176 0.26354 0.26861 0.27134 0.27862 0.28159 0.28659 0.29204 0.30090 0.30881 0.31624 0.32731 0.33535 0.33774 0.35213 0.36154 0.36870 0.37267 0.37622 0.37946 0.38626 0.39204 0.39923 0.41011 0.42932 0.43737 0.45208 0.45613 0.45846 0.47932 0.49466 0.50059 0.51657 0.52149 0.52967 0.54717 0.56977 0.58334 0.58415 0.60251 0.60351 0.61733 0.62602 0.65149 0.67326 0.68032 0.69050 0.73179 0.73306 0.74684 0.75752 0.79433 0.81159 0.81505 0.82764 0.84061 0.84615 0.85733 0.86864 0.87214 0.89114 0.89954 0.92689 0.94250 0.94855 0.95095 0.96367 0.98432 1.00182 1.01286 1.03498 1.05391 1.06425 1.07190 1.08875 1.09795 1.11161 1.12789 1.13545 1.15104 1.15943 1.17770 1.18556 1.19803 1.22033 1.23502 1.24439 1.25611 1.27760 1.30448 1.37279 1.38537 1.47205 1.60891 1.68354 1.69403 1.71877 1.79002 5.15610 5.16941 5.25520 7.39684 22.35130 22.39299 22.39919 22.49101 22.52018 22.55967 22.61616 22.62503 22.62766 22.63223 22.64573 31.45550 31.50187 41.43170 41.52380 41.55009 41.55910 41.56367 191.63052 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 36 37 38 39 S O O O O O N N 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 H H H 0.141492 -0.326056 -0.308537 -0.421871 -0.237903 -0.278227 -0.402824 -0.291394 0.336040 -0.143457 -0.710465 -0.702975 -0.710490 -0.660130 0.324895 0.179043 -0.654103 0.270449 -0.785879 0.297866 0.221907 0.268961 0.209408 0.228965 0.226887 0.204356 0.209734 0.219065 0.269258 0.316085 0.310949 0.361930 0.311235 0.268223 0.313042 0.389614 0.283767 0.256361 0.214780 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 S O O O O O N N C C C C C C C C C C C 0.141492 -0.326056 -0.308537 -0.032256 -0.237903 -0.278227 -0.040894 0.021648 0.336040 0.154409 -0.010189 -0.042767 -0.012434 -0.033097 0.324895 0.179043 -0.074645 0.270449 -0.030971 0.00000 -2.22864397e-01 1.34410828e+00 -1.63538313e+00 2.18421716e+02 6.72581641e+00 1.43061704e+02 5.88733772e+00 -3.67023710e+00 1.49480608e+02 -15.6494 -7.3512 0.0022 0.0024 0.0024 2.7154 17.1043 23.5518 28.3464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2316 23.4488 28.3274 46.5973 55.1269 66.9106 74.7715 80.1730 88.6726 93.6400 111.3838 127.2328 149.0778 172.6011 181.1357 199.0927 238.5791 239.4851 251.2355 282.5373 287.7987 305.0948 322.7442 326.0092 332.1613 404.7697 434.3068 437.5602 440.4582 457.7591 512.2155 543.5932 551.2169 554.5366 596.0398 602.2257 606.4418 641.3150 659.3782 696.6637 700.0008 711.3504 745.8674 808.1180 821.0820 836.8498 912.4877 915.3702 920.4945 955.8015 962.2664 969.8720 991.5021 999.2512 1032.2538 1033.5049 1043.0277 1076.3147 1109.9873 1138.4032 1165.7214 1190.0103 1217.4382 1223.2921 1234.6495 1243.5140 1257.0811 1270.2919 1280.6906 1303.7969 1317.5830 1329.7302 1375.7209 1377.7713 1379.1791 1400.9630 1427.3418 1433.5394 1446.0106 1449.7429 1465.4042 1467.2874 1467.6798 1469.6210 1472.4547 1479.7502 1479.8754 1502.5055 1626.1482 1630.8112 1664.1272 2972.3381 2988.9585 2990.1303 2995.3622 2995.8805 3043.2833 3052.9926 3081.1835 3084.2778 3086.5878 3096.6365 3098.6231 3112.2303 3116.1056 3130.2032 3131.1987 3133.2872 3527.1259 3550.1409 3580.8656 4.4822 4.6829 4.3575 7.2841 5.2627 5.3874 7.1928 1.4962 2.3257 5.5955 3.9138 4.0620 5.4501 4.4572 1.1793 4.1542 1.1045 3.0505 1.0689 2.6961 4.3144 3.1324 4.2271 3.7241 2.6624 2.7536 2.8709 3.1763 2.8612 2.8177 4.0228 1.4259 2.3245 3.6346 1.6361 3.3050 2.1034 1.8530 4.5085 7.1410 5.3488 9.5726 4.7479 2.8448 2.7034 2.9102 2.7555 1.5958 1.6511 1.2040 2.0605 2.1518 2.6640 3.7987 1.4170 1.4330 1.6525 1.8967 3.9121 1.9814 1.9481 1.8238 1.8075 1.2140 1.6034 1.5195 3.0290 2.4597 1.6596 1.3170 1.5615 1.7105 1.2283 1.2317 1.2418 1.2177 1.0917 1.0947 1.0465 1.2455 1.0874 1.0793 1.1814 1.2850 1.2301 1.2370 1.2211 1.0609 5.9989 8.6918 9.1074 1.0809 1.0361 1.0356 1.0363 1.0369 1.0588 1.0576 1.0993 1.0992 1.0983 1.0992 1.1004 1.1004 1.0996 1.1072 1.0993 1.1081 1.0643 1.0776 1.0779 0.0005 0.0015 0.0021 0.0093 0.0094 0.0142 0.0237 0.0057 0.0108 0.0289 0.0286 0.0387 0.0714 0.0782 0.0228 0.0970 0.0370 0.1031 0.0397 0.1268 0.2105 0.1718 0.2594 0.2332 0.1731 0.2658 0.3191 0.3583 0.3270 0.3479 0.6218 0.2483 0.4161 0.6585 0.3425 0.7062 0.4558 0.4490 1.1549 2.0420 1.5442 2.8539 1.5562 1.0946 1.0738 1.2008 1.3518 0.7878 0.8243 0.6480 1.1241 1.1926 1.5430 2.2348 0.8896 0.9018 1.0592 1.2946 2.8398 1.5129 1.5598 1.5217 1.5784 1.0704 1.4400 1.3844 2.8202 2.3385 1.6038 1.3190 1.5971 1.7819 1.3697 1.3775 1.3917 1.4081 1.3104 1.3254 1.2893 1.5423 1.3758 1.3691 1.4993 1.6351 1.5714 1.5959 1.5756 1.4111 9.3464 13.6197 14.8599 5.6263 5.4537 5.4553 5.4784 5.4830 5.7775 5.8080 6.1491 6.1605 6.1647 6.2101 6.2249 6.2797 6.2908 6.3915 6.3499 6.4096 7.8012 8.0023 8.1434 0.8896 0.4204 0.1645 10.3930 3.2094 2.8528 3.9511 3.1013 2.0374 2.5377 5.8922 7.8871 0.5711 1.3855 0.2469 7.6798 0.6746 7.3383 0.3694 2.9587 5.4611 11.6362 4.8101 1.8300 3.1114 0.1151 3.1846 0.5285 22.4137 10.1735 44.1734 87.7006 14.8153 15.5807 180.2867 13.7902 8.5213 125.2471 71.6092 10.7830 28.5952 21.6571 8.3845 7.4605 9.5274 4.2699 29.4202 1.1596 0.6495 0.3939 42.3016 46.0731 39.8463 183.8190 0.0924 11.1396 14.4319 170.3619 55.9447 120.3510 379.7561 6.0860 27.8930 29.8964 93.0675 50.5291 28.0096 38.8988 38.7364 26.7247 31.8070 16.8192 42.4399 39.2908 70.0742 40.8799 40.7181 4.1342 0.7074 163.8520 28.3058 31.3152 138.3423 219.8877 137.3615 31.1595 60.5458 51.4389 123.4612 229.9879 203.9937 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