Gaussian 09 GINC-KIMIK2033 CBGUSER 000128002 EM64L-G09RevD.01 3-Jul-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 285.01669999999984 0 1 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9633.inp" -scrdir="/scratch/" chk=000128002.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 000128002 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 35 35 16 16 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 16 17 9 29 10 30 12 35 13 37 18 11 14 15 10 11 19 12 20 21 22 13 23 18 24 16 25 26 17 27 28 31 32 33 34 36 1.7799 1.7798 1.4328 0.9725 1.4348 0.9718 1.4353 0.9727 1.421 0.9726 1.227 1.4622 1.4625 1.4626 1.5405 1.5332 1.0934 1.5403 1.096 1.0962 1.0938 1.5324 1.095 1.516 1.0948 1.5209 1.0987 1.0963 1.5208 1.0988 1.0948 1.0949 1.092 1.0949 1.0927 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 13 11 11 14 3 3 3 10 10 11 4 4 4 9 9 12 8 8 8 9 9 21 5 5 5 10 10 13 6 6 6 12 12 18 8 8 8 16 16 25 8 8 8 17 17 27 1 1 1 14 14 31 2 2 2 15 15 33 7 7 13 3 4 5 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 29 30 35 37 14 15 15 10 11 19 11 19 19 9 12 20 12 20 20 9 21 22 21 22 22 10 13 23 13 23 23 12 18 24 18 24 24 16 25 26 25 26 26 17 27 28 27 28 28 14 31 32 31 32 32 15 33 34 33 34 34 13 36 36 107.5027 108.3289 107.5277 107.4777 110.4623 110.4727 110.4445 108.0896 107.8965 107.207 113.624 107.9467 111.8287 107.8253 108.1566 104.7984 115.3296 109.6647 110.4899 110.4429 110.1099 110.4665 111.5009 107.4891 106.7371 108.4527 107.6991 104.3257 115.6077 110.4648 109.64 108.6046 108.7085 108.3804 112.4147 110.5936 108.0468 110.0051 111.1018 111.3438 111.0208 107.1824 106.0624 110.0001 110.9351 112.2511 110.9289 107.0218 105.5726 110.2875 107.3823 106.1811 111.0895 113.4309 108.1774 110.2852 107.3929 106.5301 111.1071 113.0277 108.2383 124.1832 120.6203 115.1952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 35 35 35 37 37 37 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 4 9 9 9 20 20 20 5 5 5 10 10 10 23 23 23 6 6 12 12 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 11 19 9 12 20 10 13 23 12 18 24 9 21 22 9 21 22 16 25 26 16 25 26 17 27 28 17 27 28 4 12 20 4 12 20 4 12 20 8 21 22 8 21 22 8 21 22 5 13 23 5 13 23 5 13 23 6 18 24 6 18 24 6 18 24 7 36 7 36 7 36 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 58.1243 -178.6122 -58.0116 76.2839 -49.054 -166.9365 -62.979 62.8068 179.2704 -172.4976 64.9022 -52.3032 -161.2872 75.138 -42.507 76.2151 -47.3598 -165.0047 78.563 -44.7818 -162.7647 -158.9228 77.7325 -40.2505 -156.4106 80.4797 -37.3652 81.0813 -42.0284 -159.8733 53.9698 174.9235 -59.5973 -65.7475 55.2062 -179.3146 169.623 -69.4233 56.0559 59.9869 -177.2469 -60.5902 179.8138 -57.42 59.2367 -57.6732 65.0931 -178.2502 -53.8605 -174.8803 59.9017 -174.6341 64.3461 -60.8719 60.3132 -60.7066 174.0754 -66.5518 53.776 174.638 54.8737 175.2016 -63.9365 -179.4851 -59.1572 61.7047 3.5547 -176.0269 -116.7131 63.7053 120.9727 -58.6089 -179.33 61.7274 -60.3822 -55.9379 -174.8806 63.0098 59.4715 -59.4712 178.4192 -179.3293 61.7052 -60.2055 -56.2159 -175.1814 62.9079 58.4718 -60.4937 177.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10238 LenP2D= 31981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.75D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 82 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00237 0.00305 0.00325 0.00425 0.00452 0.00525 0.00574 0.00713 0.00916 0.00927 0.00979 0.01319 0.01443 0.02069 0.03907 0.04016 0.04267 0.04470 0.04592 0.04712 0.04994 0.05043 0.05189 0.05262 0.05432 0.05513 0.05586 0.05641 0.05667 0.05790 0.05907 0.05991 0.06438 0.07522 0.08053 0.08383 0.08902 0.09439 0.09673 0.09978 0.12775 0.12945 0.13673 0.14034 0.15226 0.15421 0.15552 0.16013 0.16237 0.16431 0.17299 0.17711 0.18049 0.18698 0.18938 0.19630 0.19987 0.20362 0.20742 0.21108 0.21321 0.22158 0.23041 0.23895 0.24101 0.24410 0.25690 0.27164 0.27694 0.28070 0.29630 0.29894 0.30669 0.30994 0.32224 0.32589 0.33119 0.33419 0.33528 0.33886 0.34071 0.34125 0.34256 0.34316 0.34386 0.34402 0.34495 0.34572 0.34670 0.34824 0.35185 0.35910 0.37552 0.38706 0.39362 0.41580 0.43325 0.45185 0.50753 0.52821 0.54259 0.57129 0.61299 0.93007 RFO step: Lambda=-9.67965372D-08. 1 2 3 0.00221176 0.00000257 0.00000000 0.00000204 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.59482 3.59609 2.77412 1.88217 2.78578 1.87879 2.78348 1.88804 2.75468 1.89139 2.37029 2.75913 2.76543 2.76178 2.92283 2.94714 2.08963 2.92291 2.09991 2.11156 2.08864 2.93128 2.08536 2.88938 2.10343 2.91735 2.09426 2.09245 2.92110 2.09500 2.09456 2.07748 2.07549 2.07646 2.07875 2.10472 1.85434 1.86762 1.84430 1.86944 2.10439 2.07904 2.09975 1.87795 1.94795 1.83049 1.97650 1.90814 1.91665 1.82600 1.88765 1.91568 2.05778 1.88685 1.88686 2.01425 1.90884 1.90174 1.87649 1.88552 1.87194 1.88283 1.89960 1.83537 1.96991 1.92761 1.94237 1.87723 1.91995 1.92937 1.95643 1.91051 1.87093 1.97489 1.92435 1.90482 1.89292 1.89903 1.86445 1.97533 1.92838 1.90371 1.89548 1.89443 1.86288 1.90269 1.84651 1.84751 1.97125 1.96596 1.92167 1.90471 1.85468 1.83243 1.97134 1.96527 1.92659 2.10801 2.13404 2.04098 -0.72001 1.45849 -2.75037 2.99983 0.79238 -1.26247 -1.43602 0.70698 2.78975 2.35000 0.21463 -1.84822 -2.01160 2.15376 0.11258 1.13239 -0.98544 -3.02662 1.46420 -0.65912 -2.70191 -1.67982 2.48005 0.43726 -1.71422 2.43906 0.39651 1.42976 -0.70014 -2.74269 0.97858 3.07588 -1.06226 -1.18266 0.91464 3.05968 2.95734 -1.22855 0.91649 0.94837 3.08357 -1.18451 3.07080 -1.07719 0.93792 -1.07392 1.06128 3.07639 -0.92184 -3.02118 1.07524 -2.98674 1.19710 -0.98967 1.15141 -0.94793 -3.13470 -0.87092 1.24171 -2.96787 1.21879 -2.95177 -0.87816 -2.88564 -0.77302 1.30059 -0.11123 3.04860 -2.19902 0.96080 1.98736 -1.13601 3.13791 1.09072 -1.10002 -1.00439 -3.05159 1.04086 1.01757 -1.02963 3.06282 3.02451 0.96574 -1.23120 -1.11048 3.11393 0.91699 0.90854 -1.15023 2.93601 -0.00001 0.00000 -0.00010 -0.00007 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00004 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0.00077 0.00072 0.00081 0.00086 0.00081 0.00091 3.59470 3.59603 2.77388 1.88209 2.78583 1.87874 2.78358 1.88793 2.75462 1.89136 2.37027 2.75912 2.76551 2.76179 2.92284 2.94693 2.08960 2.92282 2.09990 2.11162 2.08860 2.93115 2.08534 2.88930 2.10340 2.91729 2.09428 2.09241 2.92107 2.09493 2.09457 2.07744 2.07551 2.07640 2.07875 2.10470 1.85433 1.86758 1.84431 1.86953 2.10434 2.07917 2.09967 1.87792 1.94807 1.83034 1.97649 1.90795 1.91689 1.82610 1.88760 1.91575 2.05795 1.88662 1.88680 2.01420 1.90886 1.90174 1.87655 1.88566 1.87176 1.88273 1.89963 1.83519 1.97014 1.92763 1.94234 1.87723 1.91992 1.92934 1.95643 1.91055 1.87095 1.97489 1.92459 1.90456 1.89295 1.89901 1.86446 1.97518 1.92829 1.90383 1.89541 1.89460 1.86291 1.90262 1.84662 1.84722 1.97122 1.96608 1.92182 1.90470 1.85466 1.83257 1.97148 1.96505 1.92658 2.10796 2.13402 2.04106 -0.72012 1.45842 -2.75017 3.00096 0.79328 -1.26151 -1.43576 0.70747 2.79013 2.34996 0.21462 -1.84823 -2.01302 2.15228 0.11130 1.13128 -0.98660 -3.02758 1.46251 -0.66102 -2.70380 -1.68183 2.47783 0.43505 -1.71457 2.43898 0.39637 1.42973 -0.69990 -2.74252 0.97875 3.07617 -1.06212 -1.18261 0.91481 3.05970 2.95722 -1.22854 0.91635 0.94813 3.08337 -1.18481 3.07060 -1.07735 0.93765 -1.07419 1.06104 3.07604 -0.92305 -3.02250 1.07376 -2.98816 1.19557 -0.99135 1.15022 -0.94923 -3.13615 -0.87189 1.24070 -2.96883 1.21785 -2.95274 -0.87908 -2.88640 -0.77381 1.29985 -0.11150 3.04822 -2.19928 0.96044 1.98703 -1.13643 3.13643 1.08916 -1.10184 -1.00554 -3.05282 1.03937 1.01643 -1.03084 3.06134 3.02555 0.96673 -1.23012 -1.10971 3.11465 0.91780 0.90940 -1.14942 2.93692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.009330 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 16 17 9 29 10 30 12 35 13 37 18 11 14 15 10 11 19 12 20 21 22 13 23 18 24 16 25 26 17 27 28 31 32 33 34 36 1.9023 1.903 1.468 0.996 1.4742 0.9942 1.473 0.9991 1.4577 1.0009 1.2543 1.4601 1.4634 1.4615 1.5467 1.5596 1.1058 1.5467 1.1112 1.1174 1.1053 1.5512 1.1035 1.529 1.1131 1.5438 1.1082 1.1073 1.5458 1.1086 1.1084 1.0994 1.0983 1.0988 1.1 1.1138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 12 13 11 11 14 3 3 3 10 10 11 4 4 4 9 9 12 8 8 8 9 9 21 5 5 5 10 10 13 6 6 6 12 12 18 8 8 8 16 16 25 8 8 8 17 17 27 1 1 1 14 14 31 2 2 2 15 15 33 7 7 13 3 4 5 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 29 30 35 37 14 15 15 10 11 19 11 19 19 9 12 20 12 20 20 9 21 22 21 22 22 10 13 23 13 23 23 12 18 24 18 24 24 16 25 26 25 26 26 17 27 28 27 28 28 14 31 32 31 32 32 15 33 34 33 34 34 13 36 36 106.2459 107.007 105.6707 107.1108 120.5729 119.1203 120.3066 107.5986 111.6092 104.8792 113.245 109.3284 109.8158 104.6222 108.1545 109.7604 117.9019 108.1085 108.109 115.4081 109.3685 108.9618 107.515 108.0322 107.2542 107.8784 108.839 105.159 112.8674 110.4441 111.2893 107.5573 110.0051 110.5447 112.0952 109.4639 107.1962 113.153 110.2571 109.138 108.4562 108.8062 106.8254 113.1783 110.4878 109.0745 108.6031 108.5431 106.7351 109.0162 105.7973 105.8547 112.9443 112.6414 110.1035 109.1321 106.2654 104.9903 112.9496 112.6017 110.3858 120.7798 122.2717 116.9398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 35 35 35 37 37 37 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 4 9 9 9 20 20 20 5 5 5 10 10 10 23 23 23 6 6 12 12 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 19 9 12 20 10 13 23 12 18 24 9 21 22 9 21 22 16 25 26 16 25 26 17 27 28 17 27 28 4 12 20 4 12 20 4 12 20 8 21 22 8 21 22 8 21 22 5 13 23 5 13 23 5 13 23 6 18 24 6 18 24 6 18 24 7 36 7 36 7 36 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 -41.2537 83.5653 -157.5846 171.8778 45.4002 -72.3341 -82.2781 40.5069 159.8406 134.6449 12.2976 -105.8955 -115.2563 123.4011 6.4502 64.8811 -56.4615 -173.4124 83.8924 -37.7646 -154.8078 -96.2466 142.0964 25.0532 -98.2177 139.748 22.7186 81.9193 -40.115 -157.1444 56.0686 176.2352 -60.8631 -67.7616 52.405 175.3067 169.4429 -70.3905 52.5112 54.3377 176.6756 -67.8673 175.9438 -61.7183 53.7388 -61.531 60.8069 176.264 -52.8173 -173.1009 61.6066 -171.1276 68.5888 -56.7037 65.9709 -54.3126 -179.6051 -49.9001 71.1445 -170.0467 69.8315 -169.1239 -50.3151 -165.3351 -44.2905 74.5183 -6.3728 174.6718 -125.9946 55.0499 113.8671 -65.0883 179.7893 62.4934 -63.0266 -57.5475 -174.8434 59.6366 58.3025 -58.9933 175.4866 173.2918 55.3329 -70.5424 -63.6259 178.4152 52.5398 52.0553 -65.9036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.01669999999984 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996678 0.000000 5.827700 5.779299 0.000000 6.533000 7.736467 2.722277 0.000000 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74381 1.22407 0.97361 1.01213 1.08013 0.91985 1.79378 1.80080 1.79428 0.22810 0.22761 0.22801 0.80895 0.89709 0.81582 0.76540 0.93030 0.76986 0.74381 1.22407 0.97359 1.01217 1.07999 0.92006 1.80251 1.78347 1.80287 0.22750 0.22870 0.22751 0.91861 0.68049 0.92293 0.96025 0.54121 0.96348 1.13231 0.85944 0.94544 0.91473 1.17531 1.30803 0.97421 0.41712 0.47310 0.19504 1.13231 0.85945 0.94792 0.90257 1.31820 1.02844 1.11140 0.46773 0.29831 0.30626 1.13229 0.85947 0.94417 0.90626 1.06720 1.22931 1.16771 0.28606 0.43617 0.36536 1.13226 0.85955 0.93902 0.90831 1.27189 1.07901 1.12291 0.44892 0.30290 0.37694 1.13255 0.85913 0.98385 0.84553 1.07456 0.93306 1.36046 0.20027 0.32496 0.43305 1.15936 0.83082 0.83046 0.77556 0.93463 0.91100 1.18310 0.07253 0.03899 0.32920 1.17436 0.81403 0.74058 0.54540 0.85881 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0.51645 0.21505 0.48950 0.15039 0.51673 0.31517 0.49142 0.13677 0.3833 -2.3872 -0.0099 2.4178 -155.7000 -139.0819 -119.9897 2.9344 -4.4642 -2.3425 -17.4428 -0.8247 18.2675 2.9344 -4.4642 -2.3425 -99.3540 58.2493 48.2689 -98.2998 -6.2474 78.8607 -73.9844 4.9735 3.0182 18.3207 -7775.7173 -3089.4951 -822.0500 -256.1170 50.5827 227.9427 91.8204 162.0960 130.3295 -1792.1901 -1365.1377 -658.2397 77.4637 39.4482 -25.9482 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 0 285.01669999999984 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953322 0.000000 5.087429 5.138369 0.000000 6.365909 7.333112 2.710476 0.000000 8.833099 8.336444 4.854025 2.756233 0.000000 9.689234 7.092645 4.986027 4.288970 2.731812 0.000000 11.034909 8.208305 7.003957 5.967296 3.703486 2.688890 0.000000 4.169779 4.167546 2.989627 4.281352 5.873983 6.121969 7.152842 0.000000 5.740949 4.951226 1.467999 2.390949 3.877261 3.966224 5.674120 2.553040 0.000000 6.845356 6.325643 2.433161 1.474170 2.441483 3.052067 4.900039 3.913849 1.546695 0.000000 5.008551 5.006376 2.504699 2.993960 4.425068 4.950610 6.032162 1.460066 1.559557 2.593929 0.000000 7.872021 6.911884 3.874457 2.446727 1.472955 2.428013 3.554414 4.546026 2.650222 1.546736 3.140209 0.000000 8.819030 6.489110 4.580771 3.845284 2.459938 1.457711 2.423625 5.063266 3.277298 2.581319 3.875664 1.551168 0.000000 2.813509 5.041883 3.661149 4.890310 6.846723 7.429735 8.472799 1.463402 3.652926 4.914259 2.539075 5.654204 6.382452 0.000000 5.070583 2.817604 3.680676 5.340911 6.587046 6.244167 7.178475 1.461469 3.186787 4.630742 2.518836 5.148144 5.238011 2.536917 0.000000 1.902297 5.421362 3.323166 4.943222 7.309631 7.887265 9.327668 2.510262 3.922878 5.160651 3.335960 6.233550 7.057861 1.543793 3.446866 0.000000 5.246365 1.902968 3.506016 5.777448 7.220202 6.526009 7.876840 2.510708 3.497802 5.010775 3.448917 5.822499 5.812668 3.316258 1.545777 3.581747 0.000000 9.809570 7.338516 5.976683 5.000828 3.073093 2.446982 1.254306 5.938726 4.585763 3.929656 4.810327 2.555030 1.528993 7.236441 6.045990 8.126108 6.839224 0.000000 6.367053 4.161406 2.052183 3.357146 4.313990 3.660172 5.393245 2.841066 1.105787 2.178807 2.196409 2.991831 3.062198 4.140912 2.930679 4.478510 3.027322 4.384310 0.000000 7.523971 6.511615 2.662879 2.125009 2.714907 2.668260 4.998291 4.712119 2.166911 1.111224 3.531809 2.166953 2.760736 5.739650 5.248505 5.802031 5.347862 4.232305 2.441676 0.000000 5.925865 5.202509 3.440692 3.452461 4.140123 4.592481 5.215867 2.112456 2.174783 2.828686 1.117388 2.788212 3.311153 3.285052 2.777615 4.334241 3.947671 3.968699 2.508467 3.798120 0.000000 4.668097 6.018185 2.802032 2.595531 4.354319 5.458087 6.501734 2.098125 2.172780 2.769135 1.105258 3.327369 4.410913 2.575756 3.431793 3.245129 4.347833 5.281674 3.090550 3.799583 1.789632 0.000000 7.511042 7.009632 4.204378 2.715364 2.058512 3.387231 3.854999 4.195384 2.905168 2.191473 2.803410 1.103526 2.206104 5.207522 4.916894 5.989342 5.851311 2.713743 3.377372 3.091325 2.236305 2.844248 0.000000 8.340223 5.406272 4.214089 4.150088 3.416974 2.121961 3.077169 4.397886 2.885175 2.754721 3.437205 2.189914 1.113086 5.806089 4.333732 6.524237 4.857146 2.140817 2.371052 2.977176 2.882001 4.210295 2.641518 0.000000 2.938229 6.047790 4.144973 4.748908 6.659480 7.627198 8.492735 2.119615 4.004351 5.007671 2.702148 5.598201 6.505424 1.108235 3.379838 2.166736 4.348862 7.240508 4.675539 5.949839 3.318793 2.327417 4.995404 6.082174 0.000000 2.950512 4.887240 4.606148 5.969022 7.795546 8.224347 9.109092 2.104777 4.562984 5.894220 3.413870 6.541892 7.127147 1.107279 2.620788 2.170596 3.404072 7.879899 4.877278 6.703562 3.969924 3.578612 6.047038 6.451430 1.778946 0.000000 5.107760 3.004022 4.706602 6.291882 7.503815 7.216472 7.901622 2.121113 4.247259 5.658905 3.358736 6.067151 6.132411 2.713942 1.108625 3.785676 2.170678 6.772586 4.026753 6.330060 3.489997 4.133857 5.706360 5.218838 3.511317 2.335611 0.000000 6.087132 2.893684 3.968153 5.308788 6.085979 5.499643 6.220616 2.103132 3.112889 4.369454 2.584878 4.614620 4.447869 3.420133 1.108391 4.412506 2.169722 5.132549 2.631664 4.957400 2.435151 3.629219 4.414074 3.476354 4.081494 3.582976 1.779111 0.000000 5.029308 6.110044 0.996004 2.142140 4.649349 5.256452 7.280749 3.512590 1.991266 2.423068 2.844810 3.911098 4.891538 3.939818 4.453612 3.471369 4.416444 6.261692 2.840643 2.700631 3.796361 2.754330 4.211889 4.731182 4.200475 4.979490 5.427838 4.764679 0.000000 7.228730 8.202733 3.654300 0.994214 2.221752 4.231679 5.782373 5.184546 3.256801 2.004746 3.829041 2.479983 3.928934 5.796263 6.228105 5.890331 6.712716 4.939978 4.125783 2.444696 4.099124 3.381700 2.805914 4.477605 5.555961 6.869172 7.167881 6.101895 3.058882 0.000000 2.442531 4.764107 3.382175 5.494106 7.811006 8.040202 9.617079 2.840451 4.141397 5.509360 3.820641 6.665692 7.313179 2.217006 3.341897 1.099353 3.019222 8.455179 4.467951 5.996239 4.807681 3.990173 6.549152 6.667104 3.105987 2.540865 3.681492 4.366087 3.742094 6.475454 0.000000 2.442661 5.951911 2.699973 4.105796 6.648966 7.405055 9.011955 2.839438 3.493071 4.521319 3.177720 5.715324 6.685080 2.212469 3.960566 1.098304 4.055942 7.839156 4.228897 5.115054 4.264228 2.893007 5.565529 6.289825 2.534929 3.105387 4.519581 4.774934 2.591454 5.030932 1.801353 0.000000 5.528113 2.449492 2.725541 5.146039 6.617051 5.822789 7.479140 2.789634 2.882841 4.322615 3.314547 5.292006 5.295990 3.715536 2.218424 3.730066 1.098816 6.490661 2.335934 4.491762 3.912497 4.203845 5.506851 4.407246 4.677852 4.082567 3.110040 2.583310 3.697083 6.064399 3.180110 3.912373 0.000000 4.601284 2.431922 3.889229 6.301173 8.029998 7.506456 8.927617 2.897948 4.196467 5.734499 4.048692 6.673366 6.806944 3.208991 2.215058 3.164253 1.100025 7.862144 3.912644 6.082004 4.699400 4.773575 6.659936 5.894902 4.313792 3.129331 2.495991 3.100356 4.702487 7.275828 2.374179 3.810057 1.805421 0.000000 9.475273 8.475223 5.118036 3.294624 0.999109 2.153603 3.507671 6.439755 4.224551 2.762212 5.030643 1.990684 2.442812 7.495268 7.017056 7.873804 7.490307 3.144709 4.483579 2.630169 4.777661 5.091710 2.847833 3.454346 7.415614 8.439699 7.986108 6.461331 4.977565 2.774854 8.269947 7.194283 6.791373 8.338863 0.000000 9.502169 7.348485 6.194005 5.197783 3.520468 3.461627 2.074992 5.643846 4.741092 4.271308 4.595003 2.874985 2.263042 6.866428 5.793475 7.917649 6.801954 1.113770 4.638650 4.813903 3.603209 5.009752 2.580637 2.609464 6.774064 7.433730 6.385779 4.892143 6.469159 5.194660 8.328916 7.722744 6.615811 7.789289 3.862951 0.000000 10.613795 7.683735 5.971117 5.198501 3.269489 1.000880 2.094863 6.931152 4.904400 4.007586 5.781634 3.165338 1.996300 8.271840 6.964464 8.811124 7.289519 2.338900 4.537980 3.658820 5.295716 6.301802 3.997877 2.671931 8.449216 9.021348 7.881198 6.127388 6.253144 5.050972 8.962731 8.363621 6.637668 8.308367 2.625592 3.449325 0.000000 0.3733402 0.1548948 0.1217382 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10198 LenP2D= 31846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.71D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1741.80987274982 -1741.75727984609 0.052592903727 -1742.09776862249 -0.340488776396 -1742.08942325760 0.008345364884 -1742.15794238982 -0.068519132220 -1742.16352062303 -0.005578233202 -1742.16369096054 -0.000170337514 -1742.16371816683 -0.000027206288 -1742.16395313765 -0.000234970823 -1742.16395235964 0.000000778007 -1742.16395358150 -0.000001221854 -1742.16395363549 -0.000000053989 -1742.16395370477 -0.000000069286 -1742.16395370598 -0.000000001203 -1742.16395370597 0.000000000008 -1742.16395370600 -0.000000000030 -1742.16395371 16 1.737235522700e+03 -7.461821127338e+03 2.307215235831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50808037e-01 -9.39203998e-01 -3.88599495e-03 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 17 17 8 8 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 1 1 0.029181233 0.013892032 -0.028541845 -0.005645480 -0.042372751 -0.004818569 0.022991801 0.006496188 0.001409676 -0.006628019 0.017741501 0.015343280 -0.007848714 0.013926592 -0.017657820 -0.000364082 0.011996565 0.028299651 -0.030261957 -0.012036565 0.005474906 0.000012226 -0.001478651 -0.000889219 -0.010574308 -0.005278963 -0.003418687 0.008119330 -0.006238889 -0.010538414 -0.003687473 0.002923007 0.017842726 -0.006455934 -0.004823692 0.003192718 0.006875184 -0.007036904 -0.003173082 0.008726313 0.004775908 0.003048898 0.003949558 -0.006987810 0.005690559 -0.015867434 -0.004103765 0.022599135 0.008460942 0.026516983 0.007913759 0.022026451 0.011808912 -0.014921371 -0.003199758 -0.014332039 -0.004392520 -0.004151027 -0.003408667 0.003794492 -0.010018995 -0.004881890 -0.010410970 0.004221729 0.006043171 0.000598277 0.004655264 0.000279997 -0.005460683 0.014285417 -0.005457307 -0.008077500 -0.003007440 0.003605600 -0.012288825 0.002148271 -0.005133273 0.001282874 0.001520979 -0.006081685 -0.011539274 -0.005752460 0.002320725 0.004047570 -0.006806690 0.002257689 0.015936308 0.004505986 0.009203302 -0.014763229 -0.000733627 -0.002644515 0.003416916 -0.005441863 0.001950504 0.001778641 -0.001680890 0.003489982 0.002465239 0.004122699 0.003201588 -0.002526871 -0.012651951 -0.000972073 0.013400340 0.006537501 0.002580421 -0.009259320 -0.011562782 -0.011741227 0.005142235 0.042372751 0.011191631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1742.22155899878 -1742.22157561672 -0.000016617934 -1742.22157522800 0.000000388716 -1742.22157586836 -0.000000640361 -1742.22157587261 -0.000000004244 -1742.22157587430 -0.000000001693 -1742.22157587444 -0.000000000140 -1742.22157587447 -0.000000000029 -1742.22157587 8 1.735853570174e+03 -7.431714653572e+03 2.293158738992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74382 1.22405 0.97389 1.01249 1.07859 0.93039 1.79019 1.79635 1.80094 0.22884 0.22838 0.22801 0.75751 0.83563 0.89412 0.74136 0.86236 0.95808 0.74383 1.22405 0.97392 1.01245 1.07882 0.93054 1.80273 1.78224 1.80248 0.22792 0.22941 0.22790 0.91657 0.65686 0.91348 0.98633 0.58195 0.99219 1.13235 0.85945 0.94359 0.92646 1.21030 1.05118 1.17629 0.45550 0.26516 0.43398 1.13231 0.85952 0.93719 0.93107 1.12689 0.97063 1.34897 0.38556 0.26312 0.53684 1.13236 0.85944 0.94452 0.92671 1.08405 1.15720 1.19285 0.33346 0.42562 0.39275 1.13233 0.85950 0.94242 0.91829 1.07370 1.27993 1.08982 0.29232 0.49255 0.38396 1.13260 0.85911 0.98312 0.86769 1.06329 0.95286 1.33434 0.22364 0.33296 0.44278 1.15906 0.83140 0.80151 0.66305 0.91792 0.91125 1.26668 0.04819 0.02446 0.45497 1.17445 0.81401 0.74268 0.55833 0.80913 0.91893 0.81585 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0.22502 0.47096 0.16836 0.50749 0.29243 0.46550 0.15705 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 Cl Cl O O 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 H H -0.085002 -0.083673 -0.454248 -0.492098 -0.448948 -0.464818 -0.192390 -0.078491 -0.049423 -0.114419 -0.445478 -0.180462 -0.169618 -0.340523 -0.340485 -0.549838 -0.579826 -0.055696 0.227026 0.260101 0.191088 0.253779 0.269683 0.241119 0.230688 0.227839 0.234606 0.214426 0.365166 0.376377 0.260810 0.268497 0.303958 0.262064 0.360671 0.200087 0.377451 0.00000 -1.44564073e+00 1.37995772e-01 -6.79410259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6745 0.3508 -1.7269 4.0751 -148.1476 -139.2609 -123.7234 -4.4646 -5.3029 5.9601 -11.1036 -2.2170 13.3206 -4.4646 -5.3029 5.9601 -247.1475 97.6304 -36.2794 -119.5864 -7.4484 32.1561 -72.9453 23.3832 -6.2514 7.8657 -8369.8699 -2915.9664 -724.7728 -535.7060 -179.9331 -54.5190 98.3126 42.6445 55.1217 -1958.4684 -1342.3192 -566.2811 34.7159 -44.3534 -56.3704 0 -1742.2215759 9.415E-9 2.256E-5 -8.2552637,-1.6482596,9.9035234,-3.319337,-3.9426117,4.4312144 C01 [X(C10H19Cl2N1O5)] -1.4456407 0.1379958 -0.6794103 @ -0.000002716 -0.000010354 0.000018772 -0.000009179 -0.000001151 0.000003978 -0.000086285 0.000018714 -0.000036522 -0.000024200 0.000037962 -0.000012175 -0.000003765 -0.000019354 0.000025154 -0.000008185 -0.000002727 -0.000060423 -0.000001732 0.000010700 0.000001614 -0.000011602 -0.000048489 -0.000012565 0.000053008 -0.000017839 0.000023501 0.000024629 -0.000017551 0.000006816 -0.000035898 0.000011188 0.000039429 -0.000011313 -0.000041936 0.000023079 -0.000025693 0.000023007 -0.000030289 0.000048617 0.000062966 0.000004500 -0.000007700 -0.000010587 -0.000000311 0.000001848 -0.000028037 0.000014352 0.000004438 -0.000005870 -0.000001789 0.000039967 -0.000019340 0.000009096 0.000004685 0.000033436 0.000032196 0.000005941 -0.000002941 -0.000011541 0.000024477 0.000016607 -0.000011828 0.000001153 -0.000002446 0.000003230 -0.000012174 0.000028092 -0.000006342 0.000005208 0.000005864 -0.000004362 0.000011612 -0.000008226 0.000011855 -0.000011632 -0.000013345 0.000007435 -0.000003089 0.000001639 0.000021242 0.000003844 -0.000002029 -0.000006580 -0.000004440 -0.000069509 -0.000005078 0.000018180 -0.000000488 -0.000002737 0.000011796 -0.000000978 -0.000002785 -0.000004765 0.000021639 -0.000015753 0.000008798 -0.000013494 0.000002511 -0.000013164 0.000014552 0.000003903 0.000013044 0.000018720 -0.000039995 -0.000000896 0.000013912 -0.000005905 -0.000002815 0.000017692 0.000014317 285.01669999999984 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000128002 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H19Cl2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.01669999999984 0 1 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12829.inp" -scrdir="/scratch/" chk=000128002-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 000128002 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 35 35 16 16 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 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 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 (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| 0.000309 0.000075 0.075353 0.028214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.188188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.4807619058 234 532 234 80 80 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 37 37 37 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 0 285.01669999999984 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953322 0.000000 5.087429 5.138369 0.000000 6.365910 7.333112 2.710476 0.000000 8.833099 8.336444 4.854026 2.756233 0.000000 9.689234 7.092645 4.986028 4.288970 2.731812 0.000000 11.034909 8.208306 7.003958 5.967296 3.703486 2.688891 0.000000 4.169779 4.167546 2.989627 4.281352 5.873984 6.121969 7.152842 0.000000 5.740949 4.951226 1.468000 2.390950 3.877261 3.966225 5.674121 2.553040 0.000000 6.845357 6.325643 2.433162 1.474170 2.441483 3.052067 4.900040 3.913848 1.546695 0.000000 5.008552 5.006376 2.504699 2.993960 4.425068 4.950609 6.032162 1.460067 1.559557 2.593928 0.000000 7.872021 6.911883 3.874457 2.446727 1.472956 2.428012 3.554414 4.546026 2.650222 1.546735 3.140208 0.000000 8.819030 6.489110 4.580772 3.845284 2.459937 1.457711 2.423625 5.063266 3.277299 2.581319 3.875664 1.551168 0.000000 2.813509 5.041883 3.661149 4.890311 6.846723 7.429734 8.472799 1.463401 3.652925 4.914258 2.539075 5.654203 6.382452 0.000000 5.070583 2.817603 3.680676 5.340912 6.587047 6.244167 7.178475 1.461470 3.186786 4.630742 2.518837 5.148143 5.238011 2.536917 0.000000 1.902297 5.421362 3.323166 4.943223 7.309631 7.887265 9.327669 2.510262 3.922878 5.160652 3.335961 6.233550 7.057862 1.543794 3.446867 0.000000 5.246366 1.902968 3.506017 5.777449 7.220203 6.526009 7.876841 2.510708 3.497802 5.010775 3.448917 5.822499 5.812668 3.316258 1.545777 3.581748 0.000000 9.809570 7.338516 5.976683 5.000827 3.073093 2.446981 1.254306 5.938725 4.585763 3.929655 4.810327 2.555029 1.528992 7.236441 6.045990 8.126108 6.839224 0.000000 6.367053 4.161406 2.052183 3.357146 4.313990 3.660172 5.393246 2.841066 1.105787 2.178806 2.196409 2.991830 3.062198 4.140911 2.930678 4.478510 3.027322 4.384309 0.000000 7.523971 6.511614 2.662879 2.125009 2.714906 2.668259 4.998291 4.712119 2.166911 1.111224 3.531808 2.166952 2.760736 5.739650 5.248505 5.802031 5.347862 4.232304 2.441675 0.000000 5.925865 5.202509 3.440693 3.452461 4.140124 4.592482 5.215868 2.112456 2.174784 2.828686 1.117388 2.788212 3.311154 3.285052 2.777615 4.334241 3.947671 3.968699 2.508467 3.798120 0.000000 4.668097 6.018184 2.802032 2.595531 4.354319 5.458086 6.501734 2.098125 2.172780 2.769135 1.105258 3.327368 4.410913 2.575756 3.431794 3.245130 4.347834 5.281673 3.090549 3.799582 1.789632 0.000000 7.511042 7.009632 4.204378 2.715363 2.058512 3.387230 3.854999 4.195384 2.905168 2.191472 2.803410 1.103527 2.206104 5.207521 4.916894 5.989342 5.851311 2.713743 3.377372 3.091324 2.236306 2.844247 0.000000 8.340223 5.406272 4.214089 4.150087 3.416973 2.121961 3.077169 4.397886 2.885175 2.754720 3.437204 2.189913 1.113086 5.806089 4.333732 6.524237 4.857146 2.140816 2.371052 2.977175 2.882001 4.210295 2.641518 0.000000 2.938230 6.047790 4.144972 4.748908 6.659480 7.627198 8.492735 2.119615 4.004351 5.007670 2.702148 5.598201 6.505424 1.108235 3.379838 2.166736 4.348863 7.240508 4.675538 5.949838 3.318792 2.327417 4.995403 6.082174 0.000000 2.950513 4.887239 4.606147 5.969022 7.795546 8.224347 9.109092 2.104777 4.562983 5.894220 3.413870 6.541892 7.127147 1.107279 2.620788 2.170596 3.404072 7.879898 4.877277 6.703561 3.969923 3.578612 6.047038 6.451429 1.778946 0.000000 5.107761 3.004022 4.706602 6.291881 7.503815 7.216472 7.901622 2.121113 4.247258 5.658904 3.358736 6.067150 6.132411 2.713941 1.108625 3.785676 2.170678 6.772585 4.026753 6.330059 3.489997 4.133856 5.706359 5.218837 3.511316 2.335610 0.000000 6.087133 2.893685 3.968153 5.308788 6.085978 5.499643 6.220616 2.103132 3.112888 4.369453 2.584878 4.614620 4.447869 3.420132 1.108391 4.412506 2.169722 5.132549 2.631664 4.957399 2.435151 3.629219 4.414074 3.476354 4.081494 3.582976 1.779111 0.000000 5.029308 6.110044 0.996004 2.142140 4.649349 5.256452 7.280750 3.512590 1.991266 2.423069 2.844809 3.911097 4.891538 3.939818 4.453612 3.471369 4.416444 6.261692 2.840643 2.700631 3.796361 2.754329 4.211889 4.731181 4.200474 4.979489 5.427837 4.764678 0.000000 7.228731 8.202734 3.654300 0.994214 2.221751 4.231678 5.782373 5.184546 3.256801 2.004746 3.829041 2.479983 3.928934 5.796264 6.228106 5.890332 6.712716 4.939978 4.125783 2.444696 4.099124 3.381700 2.805914 4.477604 5.555961 6.869172 7.167881 6.101895 3.058883 0.000000 2.442531 4.764107 3.382175 5.494106 7.811007 8.040202 9.617080 2.840451 4.141397 5.509360 3.820641 6.665692 7.313180 2.217006 3.341897 1.099352 3.019223 8.455179 4.467951 5.996239 4.807682 3.990174 6.549152 6.667104 3.105987 2.540864 3.681492 4.366087 3.742094 6.475455 0.000000 2.442661 5.951911 2.699973 4.105797 6.648966 7.405055 9.011955 2.839438 3.493070 4.521320 3.177720 5.715324 6.685080 2.212469 3.960566 1.098304 4.055942 7.839155 4.228896 5.115054 4.264228 2.893008 5.565529 6.289825 2.534929 3.105387 4.519581 4.774933 2.591454 5.030932 1.801352 0.000000 5.528113 2.449492 2.725540 5.146039 6.617051 5.822789 7.479140 2.789633 2.882841 4.322614 3.314547 5.292005 5.295991 3.715535 2.218424 3.730066 1.098816 6.490660 2.335934 4.491762 3.912497 4.203844 5.506851 4.407246 4.677851 4.082566 3.110040 2.583310 3.697083 6.064399 3.180110 3.912372 0.000000 4.601285 2.431921 3.889229 6.301173 8.029998 7.506456 8.927617 2.897947 4.196467 5.734499 4.048692 6.673365 6.806944 3.208991 2.215058 3.164254 1.100025 7.862143 3.912643 6.082003 4.699400 4.773575 6.659936 5.894901 4.313793 3.129331 2.495992 3.100356 4.702487 7.275828 2.374180 3.810057 1.805420 0.000000 9.475274 8.475223 5.118037 3.294624 0.999108 2.153604 3.507671 6.439755 4.224551 2.762212 5.030643 1.990685 2.442812 7.495268 7.017056 7.873804 7.490307 3.144709 4.483580 2.630170 4.777661 5.091710 2.847833 3.454347 7.415614 8.439699 7.986108 6.461331 4.977565 2.774853 8.269948 7.194283 6.791373 8.338864 0.000000 9.502169 7.348486 6.194005 5.197783 3.520468 3.461627 2.074992 5.643846 4.741093 4.271308 4.595002 2.874985 2.263042 6.866428 5.793475 7.917649 6.801954 1.113771 4.638650 4.813903 3.603210 5.009751 2.580638 2.609465 6.774064 7.433730 6.385779 4.892143 6.469159 5.194659 8.328916 7.722744 6.615811 7.789289 3.862951 0.000000 10.613795 7.683736 5.971118 5.198501 3.269488 1.000880 2.094863 6.931152 4.904401 4.007586 5.781634 3.165338 1.996300 8.271840 6.964464 8.811125 7.289519 2.338899 4.537981 3.658820 5.295717 6.301802 3.997877 2.671931 8.449215 9.021348 7.881198 6.127388 6.253144 5.050971 8.962731 8.363621 6.637668 8.308366 2.625593 3.449325 0.000000 C10H19Cl2NO5 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 0 285.01669999999984 AuxInfo=1/0/N:16,17,14,15,11,18,9,13,10,12,1,2,8,7,3,6,4,5/E:(1,2)(3,4)(11,12)/CRV:6.3,14.1/rA:37ClClOOOOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s8s9;s5s10;s6s12;s8;s8;s1s14;s2s15;s7s13;s9;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;s4;s16;s16;s17;s17;s5;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3733402 0.1548948 0.1217382 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= 11935 NPrTT= 58403 LenC2= 10198 LenP2D= 31846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.71D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1741.90824771394 -1741.92599592883 -0.017748214898 -1739.58555713976 2.340438789070 -1741.89271659606 -2.307159456300 -1740.47695490374 1.415761692324 -1742.18970022887 -1.712745325129 -1742.19951422831 -0.009813999437 -1742.22101422846 -0.021500000151 -1742.22139908922 -0.000384860765 -1742.22143509993 -0.000036010709 -1742.22144302885 -0.000007928913 -1742.22144895672 -0.000005927874 -1742.22155746393 -0.000108507215 -1742.22155412292 0.000003341017 -1742.22155863961 -0.000004516694 -1742.22155862988 0.000000009732 -1742.22155877799 -0.000000148113 -1742.22155878718 -0.000000009190 -1742.22155878728 -0.000000000100 -1742.22155878734 -0.000000000055 -1742.22155878740 -0.000000000064 -1742.22155879 21 1.735853629752e+03 -7.431714740972e+03 2.293158790527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501030. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.00D+02 4.65D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.88D+01 3.29D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.41D-01 3.40D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 8.93D-05 8.80D-04. 70 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.36D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.47D-12 1.46D-07. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.68D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 520 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.130 -17.241 163.500 -0.370 -0.354 118.200 280.451 -35.701 267.739 1.075 -4.983 196.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902.600S Mon Jul 3 12:05:40 2017 -100.68419 -100.67988 -18.82372 -18.80772 -18.79805 -18.78659 -18.77133 -14.01271 -10.03741 -10.00766 -9.99818 -9.98068 -9.97405 -9.95295 -9.94880 -9.94840 -9.94783 -9.94466 -9.16279 -9.15850 -6.98824 -6.98394 -6.97514 -6.97491 -6.97086 -6.97062 -1.02192 -0.98641 -0.96760 -0.95254 -0.93262 -0.86225 -0.76730 -0.76075 -0.75316 -0.71240 -0.68455 -0.67341 -0.63151 -0.60423 -0.57552 -0.57120 -0.55994 -0.53765 -0.51264 -0.49469 -0.48859 -0.48039 -0.46529 -0.45966 -0.44390 -0.43978 -0.42457 -0.41190 -0.40893 -0.40261 -0.39999 -0.39111 -0.38310 -0.36948 -0.36673 -0.35808 -0.35210 -0.34047 -0.33398 -0.32971 -0.32697 -0.32249 -0.31738 -0.30242 -0.27823 -0.26831 -0.26365 -0.25631 -0.25112 -0.25050 -0.24679 -0.24498 -0.23567 -0.17924 -0.12658 -0.03166 -0.01751 -0.00870 0.01852 0.04555 0.05404 0.05715 0.06525 0.06795 0.07621 0.07759 0.08758 0.09510 0.09636 0.10470 0.10713 0.11392 0.11864 0.12830 0.13440 0.14613 0.14895 0.15864 0.16255 0.16860 0.17676 0.17826 0.18563 0.19254 0.19915 0.20784 0.21464 0.22800 0.23417 0.23861 0.24255 0.25700 0.27278 0.27594 0.28734 0.29113 0.29937 0.31554 0.32093 0.33628 0.34051 0.35005 0.35220 0.36147 0.36926 0.37704 0.38385 0.38973 0.39468 0.40974 0.41727 0.43738 0.45084 0.45340 0.45793 0.46331 0.49853 0.52217 0.54342 0.54873 0.57248 0.59097 0.59751 0.60933 0.62606 0.63724 0.65260 0.65925 0.68193 0.69846 0.71260 0.71906 0.72556 0.72713 0.74334 0.76533 0.77770 0.79141 0.80309 0.80830 0.81654 0.82952 0.83240 0.83873 0.86224 0.87648 0.89288 0.90711 0.91092 0.92723 0.93128 0.93550 0.94960 0.96570 0.98984 0.99596 1.01074 1.02091 1.04297 1.05157 1.06427 1.07917 1.08589 1.09915 1.11738 1.14970 1.15819 1.17844 1.19884 1.22003 1.24879 1.26029 1.28400 1.36691 1.39393 1.41343 1.49292 1.53680 1.66718 1.70629 1.71565 1.76094 5.90862 5.90938 5.91255 5.91514 5.92694 5.93350 8.64849 8.69423 22.34370 22.43299 22.46580 22.50153 22.51001 22.56183 22.59338 22.60819 22.62893 22.64568 31.50231 41.42494 41.47925 41.48283 41.51264 41.52763 217.51924 217.57225 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 Cl Cl O O 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 H H -0.084992 -0.083700 -0.454284 -0.492084 -0.448933 -0.464818 -0.192407 -0.078620 -0.049540 -0.114366 -0.445297 -0.180561 -0.169491 -0.340412 -0.340404 -0.549920 -0.579761 -0.055706 0.227069 0.260116 0.191039 0.253749 0.269691 0.241108 0.230684 0.227798 0.234559 0.214424 0.365163 0.376385 0.260819 0.268522 0.303930 0.262041 0.360670 0.200085 0.377447 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 Cl Cl O O O O O N C C C C C C C C C C -0.084992 -0.083700 -0.089121 -0.115699 -0.088264 -0.087372 -0.192407 -0.078620 0.177529 0.145750 -0.000509 0.089130 0.071617 0.118070 0.108579 -0.020580 -0.013790 0.144378 0.00000 -1.42080999e+00 -2.59844540e-01 6.95450995e-01 1.87129808e+02 -1.72406086e+01 1.63500163e+02 -3.69972547e-01 -3.53588613e-01 1.18200433e+02 -4.8951 -0.0013 -0.0004 0.0002 0.2920 9.6618 11.5157 21.3438 33.5201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2456 21.2478 33.3941 41.6746 45.7377 57.4788 69.7944 90.3483 101.1979 105.5645 119.9295 122.5556 173.8761 193.0310 201.3241 217.4021 242.7865 262.5449 274.0015 276.7803 293.3235 318.0923 347.4291 388.8243 428.3317 446.0958 459.1760 484.5688 499.6262 526.4771 532.6099 615.8279 645.4549 653.1981 659.4009 683.7281 716.3827 760.6169 774.7976 803.1388 809.5338 861.0357 896.1633 901.0612 957.8639 987.8221 997.0941 1006.3942 1011.8707 1029.1495 1032.8731 1034.4185 1064.9526 1075.9368 1086.0199 1119.5325 1123.6981 1163.8742 1191.9103 1204.0384 1215.6256 1241.4039 1247.9441 1251.1843 1258.9560 1272.4113 1280.0534 1290.2472 1315.3421 1332.0595 1333.7537 1346.7615 1348.7141 1359.1163 1362.4326 1366.1811 1370.0894 1373.3190 1381.6385 1397.6471 1442.1533 1450.9497 1451.5552 1460.8455 1464.8967 1622.4164 2870.1991 2939.7768 2958.7532 2964.3159 2972.7121 2973.4152 3022.5830 3025.6682 3038.2311 3053.0849 3055.9982 3065.4262 3073.9365 3155.0885 3162.7609 3405.9105 3444.7840 3491.1451 3516.9989 9.0816 7.2462 6.1224 14.8290 7.2766 7.9180 2.6580 3.5830 6.2880 2.6757 3.7061 4.4947 4.5222 5.7133 4.3958 4.6105 4.4193 5.1523 4.5015 5.0632 4.1761 5.2253 6.4022 4.2709 2.9382 2.4481 1.1541 2.0297 1.1251 3.0597 1.4145 1.4431 2.8736 4.7276 4.2415 3.2370 4.2350 1.1339 1.1691 3.2973 3.5739 3.8578 3.0675 2.8367 2.3540 1.4393 2.7051 1.7079 2.9679 3.8225 3.1795 4.5212 2.5407 2.9783 3.1645 1.5499 1.3994 1.2334 1.4021 1.2276 1.3219 1.1544 1.2618 1.2093 1.5431 1.3072 1.3008 1.2339 1.3361 1.3849 1.2519 1.3391 1.2388 1.3594 1.2928 1.3506 1.3491 1.4009 1.5495 1.2660 1.0825 1.0952 1.0733 1.0931 1.1040 8.6715 1.0697 1.0814 1.0890 1.0591 1.0839 1.0604 1.0852 1.1032 1.1031 1.0904 1.0862 1.0573 1.0567 1.1114 1.1113 1.0646 1.0641 1.0651 1.0650 0.0006 0.0019 0.0040 0.0152 0.0090 0.0154 0.0076 0.0172 0.0379 0.0176 0.0314 0.0398 0.0806 0.1254 0.1050 0.1284 0.1535 0.2092 0.1991 0.2285 0.2117 0.3115 0.4553 0.3804 0.3176 0.2870 0.1434 0.2808 0.1655 0.4997 0.2364 0.3225 0.7054 1.1885 1.0866 0.8916 1.2805 0.3865 0.4135 1.2531 1.3800 1.6851 1.4515 1.3570 1.2725 0.8275 1.5846 1.0192 1.7904 2.3853 1.9985 2.8503 1.6977 2.0314 2.1990 1.1446 1.0411 0.9844 1.1736 1.0486 1.1509 1.0481 1.1578 1.1153 1.4410 1.2470 1.2558 1.2102 1.3619 1.4479 1.3121 1.4310 1.3277 1.4795 1.4138 1.4853 1.4921 1.5567 1.7428 1.4571 1.3265 1.3585 1.3324 1.3744 1.3958 13.4483 5.1920 5.5065 5.6166 5.4834 5.6434 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