Gaussian 09 GINC-KIMIK2065 CBGUSER 000032519 EM64L-G09RevD.01 30-Apr-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 214.17689999999988 0 1 AuxInfo=1/0/N:9,10,7,8,14,13,11,12,15,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32SOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s6;s2;s1s12;s3s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14985.inp" -scrdir="/scratch/" chk=000032519.chk nprocshared=4 mem=3GB #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 000032519 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 11 13 6 12 14 15 15 15 31 32 7 8 11 9 16 17 10 18 19 10 20 21 22 23 24 25 13 14 26 27 28 29 30 1.8139 1.8128 1.4352 1.4297 1.4157 1.3715 1.2265 1.3729 1.0144 1.0144 1.5365 1.5384 1.5298 1.5267 1.0924 1.0975 1.529 1.0971 1.0952 1.5276 1.0964 1.0943 1.0949 1.0959 1.0951 1.0958 1.5263 1.5267 1.0956 1.0954 1.0945 1.097 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 14 15 15 31 2 2 2 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 1 1 1 6 6 24 2 2 2 13 13 14 1 1 1 12 12 27 3 3 3 12 12 29 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 12 15 31 32 32 7 8 11 8 11 11 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 13 14 26 14 26 26 12 27 28 27 28 28 12 29 30 29 30 30 4 5 5 96.9832 116.2171 116.3313 121.375 121.3969 117.2281 112.7868 106.0226 111.3719 100.6038 114.8414 110.3104 104.1795 114.7877 110.4206 110.5419 109.2325 107.591 104.7283 110.99 112.8059 109.211 110.7381 108.3118 105.7739 110.3188 111.5135 109.7684 111.9722 107.5143 106.0214 111.0634 110.6665 111.774 109.9401 107.4126 111.8268 108.3514 107.2466 111.2512 110.4074 107.5746 111.7952 106.5148 109.4278 109.9315 111.4167 107.5494 110.239 107.85 108.4882 111.1183 110.8799 108.1623 108.5067 108.631 109.8642 110.0465 110.342 109.4223 124.6868 111.0139 124.2993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 11 11 11 12 12 12 6 6 6 15 15 15 14 14 31 31 32 32 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 2 2 2 14 14 14 26 26 26 2 2 2 13 13 13 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 13 13 13 6 6 6 12 12 12 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 24 25 12 27 28 7 8 11 13 14 26 12 29 30 4 5 3 4 3 4 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 24 25 1 24 25 1 24 25 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 1 27 28 1 27 28 1 27 28 3 29 30 3 29 30 3 29 30 -53.8577 -176.8295 67.3164 54.5838 -66.8932 176.1725 68.4951 177.6608 -62.3272 64.5363 -175.3645 -59.384 -179.9981 -60.3734 59.2912 0.0027 -179.9985 -0.0148 179.984 -179.9925 0.0064 70.5748 -50.4444 -172.2571 -41.9592 -162.9784 75.2089 -160.3714 78.6094 -43.2033 -77.5723 164.7004 42.9391 40.0552 -77.6721 160.5666 161.7257 43.9984 -77.7629 59.5158 -179.1745 -59.8101 -70.2367 51.073 170.4374 176.9602 -61.7301 57.6343 28.3512 -90.2931 150.3069 152.1632 33.5189 -85.8811 -89.6371 151.7186 32.3186 -23.3231 -144.9349 95.8556 95.6118 -26.0 -145.2095 -145.1986 93.1896 -26.0199 -3.0747 118.0801 -122.73 115.9345 -122.9107 -3.7208 -124.7353 -3.5805 115.6093 -62.5154 56.9978 177.3272 179.4078 -61.079 59.2504 60.2799 179.7931 -59.8775 58.2346 -60.5003 178.6492 179.5303 60.7953 -60.0552 -58.9998 -177.7348 61.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7611 LenP2D= 24887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.29D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00064 0.00313 0.00402 0.00726 0.00833 0.01726 0.01782 0.01919 0.02039 0.02052 0.02073 0.03555 0.03699 0.04097 0.04251 0.04553 0.04786 0.04902 0.04980 0.05157 0.05352 0.05504 0.05545 0.05651 0.05680 0.05845 0.05974 0.06765 0.06949 0.07023 0.07065 0.07468 0.07681 0.07848 0.08855 0.09114 0.09345 0.10143 0.10983 0.11131 0.11340 0.11466 0.11598 0.13272 0.13604 0.15524 0.15568 0.15901 0.16390 0.18973 0.19934 0.20380 0.21265 0.21838 0.23319 0.24403 0.25194 0.25832 0.26590 0.26835 0.27087 0.28129 0.29353 0.29661 0.30056 0.31118 0.32890 0.33831 0.33994 0.34076 0.34108 0.34120 0.34182 0.34207 0.34260 0.34279 0.34324 0.34370 0.34546 0.34737 0.34950 0.35409 0.36421 0.42188 0.45247 0.45305 0.48758 0.50582 0.91867 RFO step: Lambda=-3.01300292D-09. 1 2 0.00022530 0.00000003 0.00000044 0.00000044 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 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.58329 3.57364 2.83869 2.78807 2.79979 2.66201 2.37371 2.60464 1.92157 1.91933 2.93276 2.94969 2.90351 2.91985 2.08271 2.09512 2.95113 2.08936 2.08468 2.93574 2.08907 2.08716 2.09142 2.08613 2.08451 2.08672 2.90951 2.88724 2.09610 2.08695 2.08527 2.08597 2.08995 1.66898 2.04345 2.00270 2.10335 2.07009 2.10953 1.93549 1.80212 1.90922 1.82104 2.02219 1.96014 1.80428 1.97981 1.89513 1.99226 1.92349 1.86752 1.86369 1.93550 1.87923 1.94791 1.95852 1.87850 1.79943 1.90673 1.97158 1.92245 1.97109 1.89097 1.83136 1.92401 1.95759 1.91474 1.96338 1.87318 1.97177 1.83795 1.87846 1.94121 1.92440 1.90671 1.94524 1.83834 1.93007 1.94651 1.90276 1.90008 1.93095 1.89662 1.83881 1.93925 1.94295 1.91219 1.86702 1.91304 1.89986 1.93596 1.94462 1.90269 2.17276 1.90669 2.20373 -0.95756 -3.07952 1.17107 0.94594 -1.18755 3.04768 1.14701 3.08849 -1.10454 1.14427 -3.02534 -0.97530 -3.04007 -0.93979 1.13984 -0.03622 3.11027 -0.02836 3.11824 3.13568 -0.00091 1.31522 -0.85165 -2.92531 -0.61409 -2.78095 1.42857 -2.77844 1.33788 -0.73578 -1.76790 2.38962 0.33871 0.25673 -1.86894 2.36333 2.46050 0.33483 -1.71608 1.05505 3.11765 -1.04756 -1.14783 0.91478 3.03275 3.04514 -1.17544 0.94253 0.73905 -1.30506 2.87214 2.89775 0.85364 -1.25234 -1.28355 2.95552 0.84954 0.19495 -1.86541 2.33158 2.31276 0.25239 -1.83380 -1.86022 2.36260 0.27641 -0.57362 1.49302 -2.70650 1.45935 -2.75720 -0.67353 -2.70705 -0.64041 1.44326 -1.09212 1.01622 -3.13052 -3.14130 -1.03296 1.10348 1.04325 -3.13159 -0.99515 1.34959 -0.73597 -2.85911 -2.82085 1.37677 -0.74636 -0.72065 -2.80621 1.35384 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00046 0.00050 0.00049 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00010 0.00010 0.00009 0.00012 0.00012 0.00012 0.00006 0.00006 0.00006 -0.00011 -0.00013 -0.00015 -0.00013 -0.00015 -0.00017 -0.00008 -0.00010 -0.00012 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00005 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00009 0.00008 0.00010 0.00008 0.00011 0.00013 0.00011 0.00012 0.00013 0.00011 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00006 -0.00003 -0.00017 -0.00022 -0.00017 -0.00019 -0.00023 -0.00019 -0.00022 -0.00026 -0.00022 3.58326 3.57364 2.83876 2.78802 2.79974 2.66206 2.37369 2.60463 1.92157 1.91933 2.93275 2.94967 2.90350 2.91986 2.08270 2.09512 2.95113 2.08936 2.08467 2.93572 2.08907 2.08716 2.09142 2.08613 2.08451 2.08672 2.90954 2.88725 2.09610 2.08695 2.08527 2.08597 2.08995 1.66898 2.04346 2.00274 2.10332 2.07011 2.10954 1.93548 1.80209 1.90920 1.82107 2.02220 1.96017 1.80430 1.97980 1.89512 1.99225 1.92348 1.86753 1.86370 1.93551 1.87922 1.94792 1.95849 1.87851 1.79944 1.90674 1.97156 1.92244 1.97108 1.89097 1.83137 1.92401 1.95757 1.91472 1.96338 1.87321 1.97178 1.83795 1.87846 1.94121 1.92439 1.90670 1.94522 1.83835 1.93010 1.94649 1.90273 1.90010 1.93093 1.89661 1.83881 1.93924 1.94298 1.91220 1.86707 1.91305 1.89986 1.93597 1.94457 1.90267 2.17276 1.90667 2.20374 -0.95758 -3.07955 1.17105 0.94596 -1.18750 3.04772 1.14698 3.08847 -1.10455 1.14430 -3.02532 -0.97523 -3.03961 -0.93929 1.14033 -0.03621 3.11027 -0.02836 3.11823 3.13566 -0.00093 1.31532 -0.85155 -2.92522 -0.61397 -2.78083 1.42869 -2.77838 1.33794 -0.73572 -1.76801 2.38949 0.33856 0.25660 -1.86908 2.36317 2.46042 0.33473 -1.71620 1.05503 3.11765 -1.04758 -1.14781 0.91480 3.03276 3.04510 -1.17547 0.94248 0.73897 -1.30515 2.87205 2.89768 0.85356 -1.25243 -1.28363 2.95544 0.84945 0.19503 -1.86531 2.33166 2.31287 0.25252 -1.83369 -1.86011 2.36273 0.27652 -0.57362 1.49301 -2.70648 1.45936 -2.75719 -0.67349 -2.70703 -0.64040 1.44330 -1.09214 1.01617 -3.13055 -3.14133 -1.03302 1.10345 1.04323 -3.13164 -0.99518 1.34942 -0.73619 -2.85928 -2.82104 1.37654 -0.74655 -0.72087 -2.80648 1.35362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000961 0.000225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.991278e-09 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 11 13 6 12 14 15 15 15 31 32 7 8 11 9 16 17 10 18 19 10 20 21 22 23 24 25 13 14 26 27 28 29 30 1.8962 1.8911 1.5022 1.4754 1.4816 1.4087 1.2561 1.3783 1.0168 1.0157 1.5519 1.5609 1.5365 1.5451 1.1021 1.1087 1.5617 1.1056 1.1032 1.5535 1.1055 1.1045 1.1067 1.1039 1.1031 1.1042 1.5396 1.5279 1.1092 1.1044 1.1035 1.1038 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 14 15 15 31 2 2 2 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 1 1 1 6 6 24 2 2 2 13 13 14 1 1 1 12 12 27 3 3 3 12 12 29 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 12 15 31 32 32 7 8 11 8 11 11 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 13 14 26 14 26 26 12 27 28 27 28 28 12 29 30 29 30 30 4 5 5 95.6252 117.0812 114.7461 120.5128 118.6073 120.8671 110.8955 103.2538 109.3903 104.3382 115.8631 112.3079 103.3775 113.4348 108.5832 114.1478 110.2077 107.0011 106.7817 110.8958 107.6721 111.6071 112.2148 107.63 103.0996 109.2475 112.9632 110.148 112.935 108.3443 104.9293 110.2376 112.1616 109.7066 112.4933 107.3254 112.9742 105.3066 107.6279 111.2231 110.2597 109.2464 111.4539 105.3288 110.585 111.5268 109.0202 108.8664 110.6351 108.6684 105.3558 111.1108 111.3226 109.5602 106.9725 109.609 108.854 110.9225 111.4184 109.0158 124.4897 109.2454 126.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 11 11 11 12 12 12 6 6 6 15 15 15 14 14 31 31 32 32 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 2 2 2 14 14 14 26 26 26 2 2 2 13 13 13 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 13 13 13 6 6 6 12 12 12 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 24 25 12 27 28 7 8 11 13 14 26 12 29 30 4 5 3 4 3 4 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 24 25 1 24 25 1 24 25 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 1 27 28 1 27 28 1 27 28 3 29 30 3 29 30 3 29 -54.8641 -176.4434 67.0975 54.1984 -68.0417 174.6191 65.7186 176.9573 -63.2857 65.5621 -173.339 -55.8803 -174.183 -53.8458 65.308 -2.075 178.2056 -1.6249 178.6619 179.6611 -0.0521 75.3563 -48.7958 -167.608 -35.1848 -159.3368 81.851 -159.1929 76.6551 -42.1571 -101.2931 136.9153 19.4066 14.7094 -107.0821 135.4091 140.9761 19.1845 -98.3243 60.4498 178.6284 -60.021 -65.7657 52.4129 173.7635 174.4739 -67.3475 54.0032 42.3444 -74.7745 164.5617 166.0289 48.91 -71.7538 -73.5422 169.3389 48.6751 11.1698 -106.8804 133.5899 132.5111 14.4609 -105.0688 -106.5828 135.367 15.8373 -32.8661 85.5436 -155.0708 83.6146 -157.9758 -38.5902 -155.1023 -36.6927 82.6929 -62.5738 58.2254 -179.3657 -179.9835 -59.1843 63.2246 59.774 -179.4268 -57.0179 77.3259 -42.1683 -163.8147 -161.6228 78.883 -42.7635 -41.2899 -160.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.17689999999988 AuxInfo=1/0/N:9,10,7,8,14,13,11,12,15,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32SOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s6;s2;s1s12;s3s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126690 0.000000 5.131875 2.723917 0.000000 6.818334 4.717236 2.302203 0.000000 7.372501 4.732291 2.261925 2.299362 0.000000 2.773823 1.435179 4.035614 6.131957 5.942954 0.000000 3.363466 2.475641 4.407298 6.679943 6.116308 1.536523 0.000000 4.155325 2.375964 4.754432 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3.114467 3.798627 3.896591 4.553609 3.052544 0.000000 1.891088 2.491774 3.780040 5.217835 6.045754 3.109311 3.891610 4.472431 5.017564 5.515602 2.806199 1.539648 0.000000 4.223452 2.388082 1.481583 2.757982 3.629066 3.800629 4.387885 4.746502 4.797393 5.413211 4.435177 1.527860 2.535984 0.000000 6.533046 4.153701 1.408677 1.256111 1.378316 5.527034 5.771262 6.094973 5.575071 6.282023 6.544701 3.718655 4.947351 2.434491 0.000000 3.219607 2.739204 4.056370 6.380375 5.805923 2.232424 1.102121 3.438105 2.235029 3.430409 3.060556 2.779934 3.559246 4.048421 5.432115 0.000000 3.585946 3.451572 5.529368 7.783203 7.229256 2.175867 1.108688 2.862386 2.190900 2.771140 2.737700 4.030066 4.524960 5.401987 6.873907 1.777191 0.000000 4.480866 3.270984 6.042260 7.743789 7.694740 2.211326 3.116709 1.105642 3.317778 2.221012 2.599601 4.595687 4.981879 5.635386 7.136501 4.137438 3.161232 0.000000 4.732024 2.315613 4.721131 6.172459 6.212933 2.167685 3.288712 1.103163 3.135422 2.226762 3.115054 3.785573 4.520326 4.421286 5.633157 4.127520 3.876723 1.782760 0.000000 5.144603 2.774359 3.522378 5.629620 4.569955 2.772696 2.176157 2.909566 1.105491 2.195144 4.280039 3.524600 4.872831 4.116155 4.558535 2.508490 3.092211 3.933895 3.224234 0.000000 5.636948 4.085314 5.177070 7.373622 6.148940 3.424400 2.222352 3.433683 1.104477 2.229480 4.709115 4.809657 5.918441 5.695803 6.261065 2.700914 2.506826 4.136460 4.158973 1.791797 0.000000 5.737016 4.211029 6.298457 8.256353 7.506415 3.154321 2.879411 2.204403 2.190396 1.106734 4.154951 5.435514 6.252565 6.422060 7.361252 3.927429 2.790631 2.366006 3.034429 3.080930 2.444713 0.000000 6.221259 3.784019 5.371582 7.053988 6.253356 3.359232 3.391084 2.226684 2.223586 1.103935 4.688088 5.100547 6.195141 5.695821 6.196967 4.296727 3.846049 2.887515 2.411670 2.452836 2.757013 1.780789 0.000000 2.432416 3.450382 6.214691 8.115701 8.273178 2.191936 2.842951 2.896743 4.071069 3.910601 1.103074 4.056412 3.781631 5.487758 7.533100 3.400827 2.513255 2.589099 3.669461 4.750036 4.774742 3.983544 4.913014 0.000000 2.466395 2.731051 5.550464 7.069934 7.655834 2.180624 3.554997 2.776128 4.567911 4.235708 1.104246 3.408573 2.990774 4.566430 6.719304 4.047770 3.749812 2.635327 2.991181 4.908717 5.526652 4.657200 4.992625 1.799766 0.000000 2.992609 2.134918 2.500497 4.639753 4.612439 2.794227 2.770621 4.154703 3.596975 4.594626 3.428469 1.109207 2.171175 2.158868 3.886208 2.090646 3.668795 4.988560 4.360838 3.244472 4.326584 5.404209 5.213280 4.257690 4.062159 0.000000 2.476455 2.755501 4.205606 5.255356 6.411623 3.473287 4.574533 4.586281 5.595142 5.829973 3.014336 2.194305 1.104367 2.796682 5.201691 4.441715 5.194871 4.989988 4.432425 5.435821 6.583979 6.586432 6.422254 4.032655 2.778129 3.099462 0.000000 2.428805 3.452259 4.033749 5.294321 6.214263 4.106241 4.657243 5.526525 5.806651 6.473307 3.782136 2.196301 1.103480 2.831606 5.101772 4.105556 5.264771 6.055824 5.588102 5.596071 6.621584 7.207488 7.153701 4.663167 4.017354 2.506729 1.803689 0.000000 4.651652 2.501736 2.123975 2.655817 3.932300 3.987054 4.868634 4.655662 5.161983 5.478482 4.576736 2.181139 2.954683 1.103846 2.666495 4.749940 5.869613 5.487027 4.096584 4.491011 6.149495 6.516019 5.636045 5.664686 4.455552 3.067628 2.798915 3.425547 0.000000 4.489814 3.359915 2.115950 2.778088 3.991009 4.680875 5.204569 5.755820 5.752548 6.457709 5.093165 2.188970 2.679473 1.105952 2.740753 4.703046 6.162213 6.591446 5.464308 5.089073 6.595159 7.437438 6.784511 6.138989 5.212862 2.634848 2.945509 2.536354 1.799209 0.000000 7.302871 4.826615 2.402395 3.244096 1.016850 5.856097 5.600368 6.275100 5.003337 5.936554 7.146971 4.633480 6.088742 3.879238 2.087331 5.255930 6.649486 7.380068 6.025261 3.919182 5.360592 6.920478 5.748266 7.962651 7.556248 4.378297 6.581494 6.307273 4.325066 4.360227 0.000000 8.435838 5.897710 3.218629 2.610436 1.015667 7.135288 7.133907 7.483917 6.578030 7.318338 8.333837 5.633478 6.955114 4.478111 2.066858 6.815998 8.219246 8.569318 7.021830 5.476508 7.030477 8.358058 7.007250 9.250168 8.568713 5.607863 7.255421 7.085540 4.662276 4.741642 1.767851 0.000000 0.7113693 0.3318189 0.2516840 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7556 LenP2D= 24551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.09D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1068.45329579836 -1068.44156791266 0.011727885701 -1068.71787291826 -0.276305005596 -1068.61934684931 0.098526068948 -1068.78621682848 -0.166869979169 -1068.81309028713 -0.026873458656 -1068.81377927067 -0.000688983533 -1068.81385406346 -0.000074792789 -1068.81385840662 -0.000004343166 -1068.81401039922 -0.000151992598 -1068.81401061799 -0.000000218767 -1068.81401064227 -0.000000024280 -1068.81401072833 -0.000000086060 -1068.81401073687 -0.000000008539 -1068.81401073741 -0.000000000544 -1068.81401073753 -0.000000000117 -1068.81401073755 -0.000000000026 -1068.81401074 17 1.065642460080e+03 -4.928532516547e+03 1.586803144786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32011848e-01 1.09756336e+00 3.23998984e-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 16 8 8 8 7 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 -0.024914088 -0.028435301 0.028493400 0.011860699 0.010120175 -0.018015000 -0.007862383 0.031725161 0.016222722 0.026217940 -0.036372989 -0.016880268 -0.003251057 0.015526488 0.005791692 -0.034370259 0.006695163 -0.005678895 0.003298877 -0.001855300 0.010175287 0.004144957 0.003213244 -0.008334623 0.005224484 0.007014947 0.010769317 0.004140079 0.013422075 -0.008104967 -0.001116653 0.010590887 -0.012016639 0.019918557 -0.007612720 0.003248280 0.015281988 0.000076014 -0.003503399 -0.012620311 -0.019220055 -0.009611941 0.002529609 0.027734862 0.007362460 0.000009486 -0.007253133 0.004657315 -0.005776319 -0.004121329 -0.000778179 -0.005886980 -0.004678226 -0.000137636 0.000843586 -0.005129300 -0.004998213 0.004638150 -0.000049641 0.002543492 -0.002222759 0.003973911 0.005310746 -0.002980106 0.005798806 -0.002003328 0.003603824 0.001452059 -0.003175517 -0.003572427 0.000033993 0.003471545 0.001223814 0.001601443 -0.007650893 -0.003193123 -0.002181174 0.010520326 0.004379132 0.000579626 -0.006758502 0.000070967 -0.004286983 0.004422554 0.000594980 -0.005157976 -0.005565482 0.002394054 -0.006883927 0.001978577 -0.004788153 -0.000157549 0.000676395 0.002179436 -0.006163250 -0.002430627 0.036372989 0.011159302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.83285216864 -1068.83290806960 -0.000055900959 -1068.83290823948 -0.000000169879 -1068.83290835565 -0.000000116172 -1068.83290842112 -0.000000065475 -1068.83290842653 -0.000000005408 -1068.83290842671 -0.000000000184 -1068.83290842673 -0.000000000015 -1068.83290842674 -0.000000000012 -1068.83290843 9 1.064534957903e+03 -4.872643284955e+03 1.559685218626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.076151 -18.797155 -18.760048 -18.742858 -14.026733 -10.046931 -9.960102 -9.959780 -9.954738 -9.929701 -9.925123 -9.892002 -9.891386 -9.890823 -9.887745 -7.677031 -5.700259 -5.696132 -5.685620 -1.004393 -0.932457 -0.920439 -0.837678 -0.763084 -0.735671 -0.706907 -0.654243 -0.641854 -0.609328 -0.577197 -0.541778 -0.536541 -0.508351 -0.506892 -0.492134 -0.459802 -0.447381 -0.431163 -0.420309 -0.411699 -0.402593 -0.397956 -0.380881 -0.378571 -0.372163 -0.357097 -0.350209 -0.337685 -0.312682 -0.310958 -0.309644 -0.298927 -0.294968 -0.289810 -0.284530 -0.272611 -0.249993 -0.247258 -0.235580 -0.225361 -0.214450 -0.186385 -0.004306 -0.002043 0.015363 0.047762 0.060028 0.083552 0.084275 0.091594 0.099559 0.104345 0.107262 0.111200 0.117397 0.125714 0.129061 0.133698 0.143257 0.153492 0.162112 0.166908 0.168681 0.176315 0.187530 0.192715 0.197059 0.202315 0.211074 0.219483 0.226170 0.232069 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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 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 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 N 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 H 1S|2S|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 0.74105 1.22733 0.97803 1.00802 1.07309 0.86393 1.79099 1.80035 1.80359 0.21239 0.21105 0.21070 0.60045 0.71860 0.75864 0.40415 0.68067 0.73959 1.13243 0.85929 0.94429 0.94065 1.02169 1.18727 1.18907 0.25621 0.37657 0.39905 1.13238 0.85934 0.94952 0.88721 1.04392 1.14064 1.23876 0.24056 0.35317 0.44468 1.13252 0.85920 0.97404 0.85018 1.19457 1.13329 1.05551 0.39135 0.35312 0.33922 1.15906 0.83139 0.82269 0.71000 1.01484 1.01944 1.12385 0.24521 0.27540 0.41719 1.17456 0.81387 0.75029 0.43691 0.70569 0.88054 0.89194 -0.08763 -0.05359 0.00395 1.17430 0.81419 0.72487 0.63190 0.91375 0.86661 0.88198 0.23254 0.09693 0.14027 1.17430 0.81415 0.72443 0.66076 0.93131 0.83887 0.88945 0.25155 0.07829 0.16288 1.17431 0.81423 0.72509 0.62721 0.91713 0.86359 0.87207 0.18086 0.11664 0.14538 1.17432 0.81427 0.72576 0.61164 0.90987 0.87809 0.85951 0.19558 0.13686 0.10569 1.17434 0.81412 0.71228 0.85186 0.91638 0.83400 0.89154 0.21859 0.14655 0.25148 1.17443 0.81401 0.74476 0.51262 0.84818 0.81249 0.89135 0.02423 0.00876 0.11127 1.17432 0.81418 0.71401 0.80090 0.80444 0.89948 0.94144 0.15141 0.15080 0.26923 1.17441 0.81410 0.74683 0.63974 0.86485 0.78221 0.94192 0.07519 0.08174 0.18211 1.17456 0.81440 0.80353 0.12824 0.80476 0.84190 0.80937 0.12528 0.07626 0.12308 0.51520 0.24292 0.51179 0.28478 0.51520 0.26966 0.50997 0.24376 0.51239 0.26107 0.51535 0.26709 0.51542 0.27964 0.51549 0.26754 0.50946 0.23622 0.50857 0.21816 0.51241 0.27286 0.50764 0.23252 0.50826 0.23760 0.50822 0.24346 0.51139 0.27431 0.48747 0.17724 0.48812 0.17156 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 S O O O N 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 0.177401 -0.306522 -0.290181 -0.283005 -0.619071 0.483468 -0.477332 -0.525983 -0.436511 -0.411612 -0.811133 0.057923 -0.720220 -0.303086 0.298630 0.241882 0.203431 0.215138 0.246270 0.226541 0.217560 0.204938 0.216964 0.254321 0.273272 0.214723 0.259832 0.254139 0.248324 0.214300 0.335285 0.340313 0.00000 -3.70447560e-01 1.01686504e+00 5.33321845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9416 2.5846 1.3556 3.0667 -98.4959 -93.4569 -98.4399 5.1308 11.0748 2.9671 -1.6983 3.3407 -1.6424 5.1308 11.0748 2.9671 41.7471 60.5347 -19.2884 61.5372 96.3358 24.3835 19.1115 18.7405 -1.7165 -2.8953 -3478.4253 -1750.9058 -425.9598 211.2932 179.3691 -99.7328 51.4748 6.8444 48.9461 -861.6922 -701.3765 -349.4785 42.0080 35.9653 -16.4624 0 -1068.8329084 6.047E-9 8.543E-6 -1.2626516,2.4837079,-1.2210562,3.8146581,8.2338438,2.2059983 C01 [X(C10H17N1O3S1)] -0.3704476 1.016865 0.5333218 @ -0.000004870 0.000011075 0.000004906 0.000019159 -0.000015897 -0.000000275 -0.000018305 -0.000015416 -0.000001272 -0.000004613 0.000001039 0.000015344 0.000001729 -0.000002180 -0.000002751 -0.000029034 0.000009249 0.000001920 0.000003195 0.000000626 -0.000005115 0.000002848 -0.000010934 -0.000009243 -0.000002721 0.000007610 -0.000011599 0.000005667 0.000004363 -0.000011950 0.000005176 -0.000006300 0.000007809 -0.000002036 0.000012669 0.000002614 0.000000896 -0.000006688 0.000012096 0.000000443 0.000012686 0.000017620 0.000024510 -0.000002805 -0.000003727 -0.000001084 0.000009478 -0.000002821 -0.000001027 0.000008971 -0.000008478 0.000003686 -0.000005430 -0.000005705 0.000005055 -0.000006090 -0.000003134 0.000000504 0.000003876 -0.000010120 -0.000001608 0.000007786 -0.000014615 0.000002840 -0.000001202 -0.000014043 0.000004746 -0.000007531 -0.000015362 -0.000001173 0.000001138 0.000000110 0.000000048 -0.000003999 0.000004517 -0.000004231 0.000003119 0.000005507 -0.000001900 -0.000002457 0.000013343 -0.000005452 0.000002711 0.000014984 0.000001065 -0.000007980 0.000008350 -0.000002384 -0.000001009 0.000013589 -0.000001611 0.000000966 -0.000003472 0.000000481 -0.000001444 0.000000977 214.17689999999988 AuxInfo=1/0/N:9,10,7,8,14,13,11,12,15,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32SOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s6;s2;s1s12;s3s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000032519 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:9,10,7,8,14,13,11,12,15,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32SOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s6;s2;s1s12;s3s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19226.inp" -scrdir="/scratch/" chk=000032519-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 000032519 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000584 0.000098 0.108143 0.030336 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.759866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.5901895448 192 440 192 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:9,10,7,8,14,13,11,12,15,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32SOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s6;s2;s1s12;s3s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.212150 0.000000 5.220336 2.944858 0.000000 6.976274 4.748278 2.359264 0.000000 7.463545 4.961521 2.272463 2.350693 0.000000 2.868908 1.502172 4.249461 6.218854 6.172305 0.000000 3.423479 2.515562 4.438501 6.690501 6.142685 1.551950 0.000000 4.287601 2.401687 5.010012 6.768868 6.603947 1.560909 2.458618 0.000000 4.878721 3.023489 4.439283 6.603255 5.660326 2.430132 1.545119 2.470283 0.000000 5.304353 3.283491 5.254190 7.159802 6.466148 2.506563 2.426705 1.561669 1.553524 0.000000 1.896195 2.479883 5.255698 7.063892 7.369984 1.536472 2.617186 2.572527 3.835537 3.780546 0.000000 2.828236 1.475383 2.418889 4.252543 4.679701 2.539924 3.114467 3.798627 3.896591 4.553608 3.052544 0.000000 1.891087 2.491775 3.780040 5.217835 6.045755 3.109311 3.891610 4.472432 5.017564 5.515602 2.806199 1.539648 0.000000 4.223452 2.388081 1.481583 2.757983 3.629066 3.800629 4.387885 4.746501 4.797392 5.413210 4.435177 1.527859 2.535984 0.000000 6.533046 4.153701 1.408676 1.256112 1.378317 5.527033 5.771261 6.094973 5.575070 6.282022 6.544701 3.718654 4.947351 2.434491 0.000000 3.219607 2.739203 4.056370 6.380376 5.805923 2.232424 1.102120 3.438105 2.235029 3.430409 3.060557 2.779934 3.559246 4.048420 5.432115 0.000000 3.585946 3.451572 5.529368 7.783203 7.229256 2.175867 1.108688 2.862386 2.190900 2.771139 2.737700 4.030066 4.524960 5.401986 6.873906 1.777191 0.000000 4.480866 3.270984 6.042259 7.743789 7.694739 2.211327 3.116710 1.105642 3.317778 2.221013 2.599601 4.595687 4.981879 5.635386 7.136500 4.137438 3.161232 0.000000 4.732024 2.315613 4.721130 6.172459 6.212933 2.167685 3.288712 1.103162 3.135422 2.226762 3.115054 3.785573 4.520327 4.421286 5.633157 4.127520 3.876723 1.782759 0.000000 5.144603 2.774359 3.522378 5.629621 4.569954 2.772696 2.176157 2.909566 1.105491 2.195143 4.280039 3.524600 4.872831 4.116155 4.558535 2.508490 3.092211 3.933895 3.224234 0.000000 5.636948 4.085314 5.177070 7.373623 6.148940 3.424399 2.222352 3.433683 1.104477 2.229479 4.709115 4.809658 5.918441 5.695803 6.261064 2.700913 2.506826 4.136460 4.158973 1.791797 0.000000 5.737016 4.211030 6.298457 8.256354 7.506415 3.154321 2.879412 2.204403 2.190397 1.106735 4.154951 5.435515 6.252566 6.422060 7.361252 3.927429 2.790631 2.366007 3.034429 3.080930 2.444713 0.000000 6.221259 3.784019 5.371582 7.053989 6.253356 3.359232 3.391084 2.226683 2.223586 1.103935 4.688088 5.100547 6.195142 5.695821 6.196967 4.296727 3.846049 2.887516 2.411670 2.452836 2.757013 1.780789 0.000000 2.432416 3.450382 6.214691 8.115701 8.273177 2.191936 2.842952 2.896743 4.071068 3.910600 1.103073 4.056412 3.781631 5.487757 7.533100 3.400828 2.513255 2.589099 3.669461 4.750036 4.774741 3.983544 4.913014 0.000000 2.466394 2.731052 5.550464 7.069935 7.655834 2.180624 3.554997 2.776129 4.567910 4.235708 1.104246 3.408573 2.990774 4.566430 6.719304 4.047770 3.749812 2.635327 2.991181 4.908717 5.526651 4.657200 4.992625 1.799765 0.000000 2.992610 2.134918 2.500497 4.639754 4.612439 2.794227 2.770621 4.154704 3.596975 4.594626 3.428470 1.109207 2.171175 2.158867 3.886207 2.090646 3.668795 4.988560 4.360838 3.244472 4.326584 5.404210 5.213280 4.257690 4.062159 0.000000 2.476454 2.755502 4.205606 5.255356 6.411623 3.473287 4.574533 4.586281 5.595142 5.829973 3.014337 2.194305 1.104367 2.796682 5.201691 4.441715 5.194871 4.989988 4.432425 5.435822 6.583979 6.586433 6.422254 4.032655 2.778129 3.099462 0.000000 2.428805 3.452259 4.033749 5.294321 6.214263 4.106241 4.657243 5.526526 5.806651 6.473307 3.782137 2.196301 1.103480 2.831606 5.101771 4.105556 5.264772 6.055824 5.588102 5.596071 6.621584 7.207488 7.153701 4.663167 4.017354 2.506729 1.803689 0.000000 4.651652 2.501736 2.123975 2.655817 3.932300 3.987054 4.868634 4.655662 5.161983 5.478481 4.576737 2.181138 2.954683 1.103847 2.666495 4.749939 5.869613 5.487027 4.096584 4.491011 6.149495 6.516019 5.636046 5.664685 4.455553 3.067628 2.798916 3.425547 0.000000 4.489814 3.359915 2.115950 2.778088 3.991009 4.680874 5.204568 5.755820 5.752547 6.457708 5.093166 2.188969 2.679473 1.105952 2.740752 4.703046 6.162213 6.591445 5.464308 5.089073 6.595158 7.437438 6.784511 6.138988 5.212863 2.634847 2.945509 2.536354 1.799209 0.000000 7.302871 4.826615 2.402395 3.244096 1.016849 5.856097 5.600368 6.275100 5.003338 5.936554 7.146971 4.633481 6.088742 3.879237 2.087331 5.255930 6.649486 7.380069 6.025261 3.919183 5.360592 6.920478 5.748267 7.962651 7.556248 4.378297 6.581494 6.307273 4.325066 4.360226 0.000000 8.435838 5.897711 3.218630 2.610436 1.015668 7.135288 7.133907 7.483918 6.578031 7.318338 8.333838 5.633479 6.955115 4.478111 2.066859 6.815998 8.219246 8.569318 7.021831 5.476509 7.030478 8.358059 7.007250 9.250169 8.568714 5.607863 7.255421 7.085540 4.662276 4.741642 1.767851 0.000000 C10H17NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:9,10,7,8,14,13,11,12,15,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,12.1/rA:32SOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s6;s2;s1s12;s3s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7113693 0.3318189 0.2516840 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= 8256 NPrTT= 40835 LenC2= 7556 LenP2D= 24551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.09D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1068.48745254053 -1068.43131562069 0.056136919842 -1068.71532000529 -0.284004384601 -1068.61948948625 0.095830519043 -1068.79242559795 -0.172936111703 -1068.83196258796 -0.039536990006 -1068.83265699565 -0.000694407694 -1068.83280381710 -0.000146821444 -1068.83281105573 -0.000007238631 -1068.83280956792 0.000001487807 -1068.83280957334 -0.000000005422 -1068.83280994477 -0.000000371426 -1068.83281001744 -0.000000072666 -1068.83281006399 -0.000000046552 -1068.83281006655 -0.000000002565 -1068.83281006663 -0.000000000075 -1068.83281006661 0.000000000016 -1068.83281007 17 1.064535406735e+03 -4.872643917365e+03 1.559685511019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.14D-15 1.01D-09 XBig12= 1.52D+02 4.27D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.14D-15 1.01D-09 XBig12= 3.34D+01 1.53D+00. 96 vectors produced by pass 2 Test12= 8.14D-15 1.01D-09 XBig12= 1.99D-01 6.43D-02. 96 vectors produced by pass 3 Test12= 8.14D-15 1.01D-09 XBig12= 1.41D-04 2.23D-03. 53 vectors produced by pass 4 Test12= 8.14D-15 1.01D-09 XBig12= 1.38D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 8.14D-15 1.01D-09 XBig12= 1.28D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 8.14D-15 1.01D-09 XBig12= 3.75D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.997 0.497 145.252 -1.206 -1.747 109.072 242.216 10.394 228.999 -13.806 -3.830 197.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1874.100S 2017-04-30T21:59:54.000+02:00 -88.07615 -18.79715 -18.76003 -18.74285 -14.02673 -10.04692 -9.96010 -9.95978 -9.95474 -9.92970 -9.92513 -9.89200 -9.89139 -9.89081 -9.88773 -7.67703 -5.70026 -5.69613 -5.68562 -1.00439 -0.93245 -0.92043 -0.83767 -0.76307 -0.73568 -0.70690 -0.65424 -0.64186 -0.60933 -0.57720 -0.54178 -0.53654 -0.50835 -0.50689 -0.49213 -0.45980 -0.44737 -0.43116 -0.42030 -0.41169 -0.40259 -0.39795 -0.38088 -0.37857 -0.37216 -0.35710 -0.35021 -0.33769 -0.31268 -0.31096 -0.30964 -0.29893 -0.29497 -0.28981 -0.28453 -0.27261 -0.24999 -0.24725 -0.23558 -0.22535 -0.21444 -0.18638 -0.00430 -0.00204 0.01536 0.04777 0.06003 0.08355 0.08428 0.09160 0.09956 0.10435 0.10727 0.11120 0.11740 0.12572 0.12906 0.13370 0.14326 0.15350 0.16211 0.16692 0.16868 0.17632 0.18754 0.19273 0.19707 0.20231 0.21107 0.21948 0.22617 0.23207 0.24455 0.24981 0.26389 0.26617 0.27185 0.28548 0.28684 0.29819 0.30582 0.31993 0.33066 0.34189 0.35331 0.35934 0.36549 0.37084 0.37346 0.38305 0.39043 0.40150 0.40974 0.42331 0.43189 0.44433 0.45222 0.45473 0.46458 0.48626 0.49456 0.50302 0.51138 0.53267 0.54250 0.55584 0.56760 0.58813 0.60378 0.62282 0.68182 0.70786 0.71188 0.71407 0.75202 0.79126 0.80977 0.81925 0.84832 0.85931 0.88374 0.90938 0.92443 0.93395 0.94113 0.95004 0.97885 0.99512 0.99862 1.00897 1.02240 1.03367 1.06616 1.07369 1.09068 1.11076 1.12401 1.12907 1.15147 1.17155 1.18547 1.20561 1.22302 1.23944 1.26607 1.31239 1.37583 1.39274 1.43086 1.48100 1.64363 1.73498 1.79362 5.15235 5.16962 5.24143 7.45249 22.35380 22.43835 22.49490 22.56727 22.59606 22.62244 22.62271 22.66428 22.66818 22.68884 31.43972 41.51070 41.52943 41.57687 191.69867 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 S O O O N 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 0.177311 -0.306576 -0.290234 -0.283039 -0.619048 0.483628 -0.477643 -0.526294 -0.436302 -0.411255 -0.811074 0.058013 -0.720184 -0.303064 0.298684 0.241925 0.203460 0.215187 0.246344 0.226461 0.217512 0.204836 0.216886 0.254324 0.273254 0.214729 0.259811 0.254138 0.248328 0.214307 0.335266 0.340311 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 S O O O N C C C C C C C C C C 0.177311 -0.306576 -0.290234 -0.283039 0.056529 0.483628 -0.032258 -0.064763 0.007671 0.010467 -0.283496 0.272741 -0.206235 0.159570 0.298684 0.00000 3.00672238e-01 1.01043373e+00 -5.86612038e-01 1.54997373e+02 4.97466990e-01 1.45252044e+02 -1.20588906e+00 -1.74674210e+00 1.09072078e+02 -21.2168 -12.9178 -0.0003 0.0010 0.0017 5.7792 11.1201 14.9828 37.5071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.0704 12.9328 37.3792 57.0113 110.9563 134.4582 149.1357 176.8392 214.2943 215.9864 233.6280 269.8027 327.2406 330.6792 382.1620 426.6137 445.2625 480.6814 490.7526 495.6234 513.7411 568.4336 621.2618 651.3415 686.4345 700.9258 703.0400 720.2408 755.1869 819.7740 833.4033 835.6271 853.0388 888.5653 903.9236 916.6272 954.9020 966.7723 1008.0540 1016.1958 1017.3836 1048.6877 1055.3722 1066.5750 1083.7435 1097.5296 1122.1768 1161.3214 1173.8710 1198.8464 1206.9831 1212.3242 1225.8044 1228.4801 1247.3468 1262.0837 1277.4821 1293.6742 1304.6977 1311.1372 1315.8277 1324.7996 1338.4183 1383.0399 1418.2210 1424.6045 1453.7296 1461.1223 1462.5287 1466.3300 1481.9069 1587.4960 1685.5216 2987.9588 2991.4062 2992.7820 3005.9454 3007.9094 3010.8410 3016.0636 3017.6436 3054.9659 3070.3085 3076.6390 3081.7301 3085.7569 3094.0153 3095.6420 3559.9467 3718.4147 2.7121 7.4291 4.2300 3.3855 4.3790 3.2856 5.4988 4.3615 3.1440 2.0880 3.0287 3.0437 3.6466 5.2950 2.5090 2.8604 2.4951 3.1173 1.2071 3.0691 1.0552 2.0860 5.8031 3.5223 4.5411 5.0132 10.1066 3.8341 1.6227 2.0163 1.7769 4.8580 2.1668 1.8285 2.4699 2.5069 1.9709 1.7320 1.9222 6.8020 1.6457 2.1218 2.2560 3.4267 1.4357 2.4579 2.0321 1.6400 1.3256 1.6141 1.4297 1.3020 1.2150 1.2310 1.4163 1.3245 1.2988 1.7134 1.3873 1.6892 1.4665 1.6163 1.2473 1.7152 1.0950 1.0970 1.0778 1.0872 1.0870 1.0836 1.0977 1.2157 7.4015 1.0765 1.0727 1.0619 1.0599 1.0583 1.0642 1.0596 1.0582 1.0997 1.0996 1.1001 1.1057 1.1039 1.1055 1.1062 1.0445 1.1058 0.0000 0.0007 0.0035 0.0065 0.0318 0.0350 0.0721 0.0804 0.0851 0.0574 0.0974 0.1305 0.2301 0.3411 0.2159 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