Gaussian 09 GINC-KIMIK2097 CBGUSER 000161302 EM64L-G09RevD.01 5-Sep-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 323.6205999999998 0 1 AuxInfo=1/0/N:13,23,22,10,17,20,9,16,21,18,12,14,19,15,11,8,1,5,7,4,6,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:38ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s3s8;s9;s11;s2s14;s5s10;s12s16;s6s14;s1s15;s18;s7s19s20;s3;s6;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25345.inp" -scrdir="/scratch/" chk=000161302.chk nprocshared=8 mem=21GB #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 000161302 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 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 15 16 17 18 19 20 20 22 22 22 23 23 23 19 8 15 12 22 11 16 18 23 21 35 9 11 12 10 13 24 16 25 26 14 17 27 28 29 15 18 19 17 30 20 21 21 31 32 33 34 36 37 38 1.7214 1.4584 1.3695 1.3838 1.4128 1.2161 1.2302 1.3543 1.43 1.365 0.9724 1.5479 1.525 1.5074 1.5335 1.5381 1.099 1.5137 1.0956 1.0962 1.4386 1.3402 1.0954 1.0945 1.095 1.3779 1.3796 1.3809 1.483 1.084 1.3955 1.3988 1.4072 1.0858 1.0949 1.0948 1.0963 1.0948 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 12 18 21 2 2 2 9 9 11 8 8 8 10 10 13 9 9 9 16 16 25 4 4 8 3 3 8 9 9 9 27 27 28 11 11 15 2 2 14 5 5 10 12 12 16 6 6 14 1 1 15 18 18 21 7 7 19 3 3 3 32 32 33 6 6 6 36 36 37 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 22 23 35 9 11 12 11 12 12 10 13 24 13 24 24 16 25 26 25 26 26 8 14 14 8 17 17 27 28 29 28 29 29 15 18 18 14 19 19 10 17 17 16 30 30 14 20 20 15 21 21 21 31 31 19 20 20 32 33 34 33 34 34 36 37 38 37 38 38 107.1051 110.6289 117.3116 109.3896 108.9988 104.352 110.1212 111.112 113.1501 108.7444 111.029 112.6657 108.9364 110.2945 107.654 106.0059 112.5586 110.7241 110.0458 107.516 108.4186 107.3978 128.3335 124.2905 107.3755 115.1039 121.2633 123.6307 110.62 112.058 111.0722 107.8576 107.0569 107.9761 105.8742 130.978 123.1468 115.1112 124.3607 120.5245 121.4403 119.5661 118.9179 120.5895 122.5161 116.8944 122.2847 120.7653 116.95 120.7487 121.2713 117.98 120.6156 122.4672 116.9172 120.9088 118.3083 120.7828 111.5561 107.7782 112.2444 107.1867 110.4171 107.4018 107.1677 111.4294 111.4297 107.1156 107.1192 112.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 15 15 15 8 8 22 22 12 12 12 23 23 18 18 18 35 35 2 2 2 11 11 11 12 12 12 2 2 9 9 12 12 2 2 9 9 11 11 8 8 8 13 13 13 24 24 24 8 8 8 10 10 10 24 24 24 9 9 25 25 26 26 4 4 8 8 3 3 8 8 11 11 18 18 11 11 15 15 2 2 14 14 5 5 10 10 6 6 14 14 1 1 15 15 18 18 31 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 8 8 8 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 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 15 15 12 12 22 22 22 18 18 23 23 23 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 9 11 12 14 19 8 17 32 33 34 14 20 36 37 38 19 20 10 13 24 10 13 24 10 13 24 4 14 4 14 4 14 3 17 3 17 3 17 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 5 17 5 17 5 17 15 18 15 18 16 30 16 30 2 19 2 19 6 20 6 20 1 21 1 21 12 30 12 30 21 31 21 31 7 20 7 20 7 19 7 19 -114.644 4.127 120.6783 -2.9727 177.7156 -120.4977 60.0056 -76.0102 166.5827 48.5183 -179.9967 0.0335 179.9694 63.0875 -63.1442 179.9849 0.0707 -168.3309 -44.0506 73.284 77.2153 -158.5045 -41.1698 -45.4494 78.8308 -163.8345 175.7416 -4.0204 -66.9355 113.3025 58.2381 -121.5239 -37.1702 142.3131 -159.4273 20.0559 76.6019 -103.9148 50.2511 -70.1219 171.3001 -75.3645 164.2626 45.6846 169.4084 49.0354 -69.5426 -178.4871 -58.0903 62.7726 -53.8036 66.5932 -172.5439 62.4574 -177.1458 -56.2829 153.1018 -30.0757 -84.695 92.1275 31.1267 -152.0508 -177.3896 2.2353 2.3845 -177.9907 -178.6173 1.2863 1.9301 -178.1663 0.3029 179.6433 -179.3588 -0.0184 0.3307 -179.6984 179.8997 -0.1294 -0.5831 179.434 -179.8596 0.1574 -179.8996 0.1915 3.2172 -176.6917 -179.8932 0.0326 0.1355 -179.9387 -0.0433 179.8688 179.9395 -0.1484 179.9151 0.0008 -0.0147 -179.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 13020 LenP2D= 41421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00508 0.00580 0.00698 0.00826 0.01295 0.01337 0.01567 0.01766 0.01825 0.02030 0.02049 0.02087 0.02091 0.02154 0.02168 0.02226 0.02247 0.02254 0.02297 0.02313 0.02822 0.03173 0.03701 0.04280 0.04599 0.04769 0.05309 0.05368 0.05629 0.06046 0.07227 0.09395 0.09438 0.09962 0.10237 0.10747 0.10866 0.11354 0.12206 0.15151 0.15503 0.15743 0.15990 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16025 0.16121 0.16913 0.17051 0.20055 0.22234 0.23293 0.23848 0.24432 0.24955 0.24983 0.25000 0.25000 0.25013 0.25032 0.25263 0.25540 0.26793 0.28182 0.28465 0.28738 0.29802 0.30049 0.31505 0.32253 0.33466 0.33802 0.34091 0.34119 0.34186 0.34189 0.34202 0.34219 0.34237 0.34253 0.34264 0.34289 0.34444 0.34895 0.35425 0.35582 0.39620 0.40062 0.41184 0.42726 0.43493 0.45386 0.46125 0.47350 0.48394 0.49323 0.49813 0.51827 0.52865 0.54737 0.55707 0.89532 0.95466 RFO step: Lambda=-5.49672219D-07. 1 2 0.00111821 0.00000076 0.00000117 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D94 D95 D96 D97 D98 3.39820 2.84470 2.62015 2.61326 2.78075 2.37607 2.39934 2.61620 2.77580 2.63093 1.87004 2.94437 2.99705 2.87297 2.93329 2.92426 2.09375 2.88976 2.09223 2.08585 2.76500 2.59583 2.08816 2.08728 2.08218 2.68460 2.69134 2.64904 2.78310 2.06852 2.67259 2.67557 2.69229 2.06933 2.08909 2.07636 2.08985 2.07629 2.09146 2.09160 1.88451 2.05655 2.06300 1.94385 1.89261 1.82138 1.89432 1.96021 1.95957 1.92910 1.90670 1.95879 1.86840 1.94664 1.89163 1.88879 1.96645 1.91771 1.92540 1.87242 1.89494 1.88441 2.15530 2.28548 1.84230 1.94492 2.19886 2.13785 1.90539 1.95047 1.94158 1.88174 1.89536 1.88758 1.88933 2.30945 2.08439 1.98690 2.15402 2.14216 2.12705 2.11687 2.03842 2.13173 2.12903 2.02219 2.03483 2.17505 2.07330 2.11699 2.12075 2.04544 2.09867 2.11059 2.07393 2.03946 2.12133 2.12239 1.92938 1.83163 1.93014 1.92437 1.91934 1.92753 1.82858 1.93772 1.93847 1.91766 1.91734 1.92210 -2.11560 -0.02301 2.03439 0.02645 -3.13082 -3.09448 -0.01199 -1.07093 3.13766 1.05894 -3.13485 0.00513 3.14082 1.07169 -1.07323 -3.13980 0.00183 -2.94873 -0.78029 1.28963 1.33091 -2.78383 -0.71391 -0.85583 1.31261 -2.90065 -3.11512 0.01262 -1.06863 2.05910 1.13469 -2.02076 -0.70787 2.49042 -2.79978 0.39851 1.27973 -1.80517 0.96598 -1.12074 3.08681 -1.20958 2.98688 0.91124 2.99607 0.90935 -1.16629 3.09189 -1.11129 1.00050 -1.04519 1.03482 -3.13658 1.03404 3.11404 -1.05736 2.58786 -0.59737 -1.58256 1.51541 0.44983 -2.73540 3.12821 -0.01905 0.00192 3.13785 -3.07678 0.04053 -0.00041 3.11689 -0.01796 3.13918 3.12844 0.00240 0.00779 -3.13228 -3.13998 0.00313 0.01189 -3.13074 3.13644 -0.00619 -3.08484 0.07964 0.10011 -3.01859 3.13862 -0.00292 -0.00462 3.13702 0.00360 -3.13803 -3.13695 0.00460 -3.14091 0.00072 0.00063 -3.14092 0.00000 -0.00003 0.00000 -0.00004 0.00015 -0.00003 -0.00004 0.00002 0.00005 0.00004 -0.00003 0.00004 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00029 0.00000 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00010 -0.00003 -0.00004 -0.00009 -0.00008 -0.00007 -0.00003 -0.00002 -0.00003 -0.00009 -0.00003 -0.00003 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 -0.00005 -0.00002 0.00006 0.00003 -0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00003 -0.00004 0.00006 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00004 -0.00006 -0.00002 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 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0.00003 0.00000 -0.00014 -0.00006 0.00020 -0.00001 -0.00017 0.00018 -0.00009 -0.00005 0.00014 -0.00004 -0.00009 0.00013 -0.00002 -0.00013 0.00015 0.00006 0.00003 -0.00009 -0.00003 -0.00003 -0.00012 -0.00008 0.00001 0.00025 -0.00008 -0.00001 -0.00006 0.00007 0.00010 -0.00002 0.00026 0.00023 0.00028 -0.00007 -0.00010 -0.00123 -0.00134 0.00196 0.00209 0.00187 0.00026 0.00020 -0.00012 -0.00015 -0.00008 0.00004 0.00011 0.00062 0.00098 0.00052 0.00091 0.00128 0.00081 0.00074 0.00111 0.00064 -0.00028 -0.00029 -0.00086 -0.00088 -0.00062 -0.00064 -0.00013 -0.00001 0.00028 0.00040 -0.00005 0.00007 -0.00130 -0.00117 -0.00097 -0.00127 -0.00113 -0.00093 -0.00120 -0.00106 -0.00086 0.00057 0.00058 0.00050 0.00097 0.00098 0.00090 0.00098 0.00099 0.00090 0.00058 0.00077 0.00060 0.00078 0.00035 0.00054 0.00024 0.00023 0.00026 0.00025 -0.00089 -0.00078 -0.00102 -0.00091 -0.00013 -0.00010 -0.00012 -0.00009 0.00006 0.00011 0.00004 0.00010 0.00006 0.00007 0.00003 0.00004 0.00056 0.00045 0.00037 0.00027 0.00000 0.00006 -0.00006 0.00000 0.00008 0.00001 0.00007 0.00000 -0.00006 0.00001 -0.00012 -0.00005 0.00008 0.00003 -0.00002 -0.00011 0.00046 -0.00001 0.00000 0.00008 0.00019 0.00008 -0.00005 0.00019 0.00029 -0.00010 -0.00004 -0.00005 -0.00004 0.00001 -0.00007 -0.00008 -0.00072 0.00001 -0.00009 -0.00007 -0.00003 -0.00005 -0.00006 -0.00018 -0.00014 -0.00010 -0.00016 -0.00017 -0.00012 -0.00009 -0.00005 -0.00008 -0.00025 -0.00008 -0.00008 -0.00008 -0.00005 0.00010 -0.00012 -0.00023 -0.00062 -0.00015 0.00039 0.00011 0.00020 0.00004 0.00039 -0.00040 -0.00004 0.00031 -0.00001 -0.00026 0.00031 0.00004 -0.00003 -0.00029 0.00007 -0.00013 -0.00001 -0.00004 0.00008 -0.00011 0.00003 0.00008 0.00019 -0.00001 -0.00005 -0.00008 -0.00006 0.00000 0.00013 0.00000 -0.00013 0.00000 0.00009 -0.00009 -0.00022 -0.00010 0.00033 -0.00006 -0.00011 0.00018 -0.00002 -0.00011 0.00014 -0.00011 -0.00013 0.00024 0.00000 -0.00012 0.00012 0.00020 -0.00003 -0.00017 -0.00032 -0.00009 -0.00007 0.00003 0.00025 0.00017 -0.00012 -0.00006 -0.00010 0.00004 0.00008 0.00014 0.00023 -0.00002 0.00013 -0.00013 0.00011 -0.00073 -0.00078 -0.00175 -0.00157 -0.00169 0.00012 0.00018 0.00000 0.00004 -0.00003 -0.00003 0.00008 0.00067 0.00107 0.00049 0.00116 0.00156 0.00099 0.00086 0.00127 0.00069 -0.00129 0.00016 -0.00206 -0.00061 -0.00168 -0.00023 -0.00011 -0.00006 0.00028 0.00032 -0.00005 0.00000 -0.00154 -0.00140 -0.00125 -0.00152 -0.00138 -0.00123 -0.00138 -0.00124 -0.00109 0.00034 0.00036 0.00032 0.00078 0.00080 0.00076 0.00079 0.00081 0.00077 0.00041 0.00092 0.00046 0.00097 0.00019 0.00070 0.00136 0.00135 -0.00024 -0.00025 -0.00091 -0.00031 -0.00097 -0.00037 0.00025 0.00000 0.00025 0.00001 0.00007 0.00001 0.00006 0.00000 -0.00018 -0.00026 0.00008 0.00000 0.00079 0.00023 0.00029 -0.00027 -0.00008 0.00002 -0.00002 0.00008 0.00000 -0.00010 0.00008 -0.00002 -0.00008 0.00003 -0.00018 -0.00007 3.39828 2.84474 2.62013 2.61315 2.78121 2.37606 2.39933 2.61627 2.77599 2.63101 1.86999 2.94456 2.99734 2.87287 2.93325 2.92420 2.09371 2.88977 2.09216 2.08577 2.76429 2.59583 2.08807 2.08721 2.08215 2.68455 2.69129 2.64886 2.78296 2.06842 2.67243 2.67541 2.69217 2.06924 2.08904 2.07628 2.08961 2.07621 2.09138 2.09152 1.88446 2.05665 2.06289 1.94363 1.89199 1.82124 1.89470 1.96031 1.95977 1.92914 1.90709 1.95839 1.86837 1.94695 1.89163 1.88852 1.96676 1.91775 1.92538 1.87213 1.89501 1.88428 2.15529 2.28543 1.84238 1.94481 2.19889 2.13793 1.90559 1.95046 1.94153 1.88166 1.89531 1.88758 1.88946 2.30945 2.08427 1.98689 2.15411 2.14207 2.12683 2.11678 2.03875 2.13167 2.12892 2.02237 2.03481 2.17493 2.07344 2.11689 2.12062 2.04568 2.09867 2.11047 2.07405 2.03966 2.12130 2.12223 1.92906 1.83154 1.93007 1.92440 1.91959 1.92770 1.82847 1.93767 1.93836 1.91770 1.91741 1.92224 -2.11537 -0.02304 2.03452 0.02631 -3.13070 -3.09521 -0.01276 -1.07268 3.13609 1.05725 -3.13472 0.00531 3.14082 1.07173 -1.07326 -3.13983 0.00191 -2.94806 -0.77922 1.29012 1.33207 -2.78227 -0.71293 -0.85497 1.31388 -2.89997 -3.11640 0.01278 -1.07069 2.05850 1.13301 -2.02099 -0.70798 2.49035 -2.79950 0.39883 1.27968 -1.80517 0.96444 -1.12214 3.08555 -1.21110 2.98550 0.91001 2.99470 0.90811 -1.16738 3.09223 -1.11092 1.00082 -1.04441 1.03562 -3.13582 1.03483 3.11486 -1.05659 2.58827 -0.59644 -1.58210 1.51637 0.45002 -2.73470 3.12957 -0.01769 0.00168 3.13760 -3.07768 0.04022 -0.00138 3.11652 -0.01771 3.13918 3.12870 0.00241 0.00785 -3.13228 -3.13992 0.00313 0.01171 -3.13100 3.13653 -0.00618 -3.08405 0.07987 0.10040 -3.01886 3.13854 -0.00290 -0.00464 3.13710 0.00361 -3.13813 -3.13686 0.00458 -3.14099 0.00076 0.00045 -3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000036 0.005059 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.885030e-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 R37 R38 R39 R40 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 15 16 17 18 19 20 20 22 22 22 23 23 23 19 8 15 12 22 11 16 18 23 21 35 9 11 12 10 13 24 16 25 26 14 17 27 28 29 15 18 19 17 30 20 21 21 31 32 33 34 36 37 38 1.7983 1.5054 1.3865 1.3829 1.4715 1.2574 1.2697 1.3844 1.4689 1.3922 0.9896 1.5581 1.586 1.5203 1.5522 1.5475 1.108 1.5292 1.1072 1.1038 1.4632 1.3737 1.105 1.1045 1.1018 1.4206 1.4242 1.4018 1.4728 1.0946 1.4143 1.4159 1.4247 1.095 1.1055 1.0988 1.1059 1.0987 1.1068 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 12 18 21 2 2 2 9 9 11 8 8 8 10 10 13 9 9 9 16 16 25 4 4 8 3 3 8 9 9 9 27 27 28 11 11 15 2 2 14 5 5 10 12 12 16 6 6 14 1 1 15 18 18 21 7 7 19 3 3 3 32 32 33 6 6 6 36 36 37 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 22 23 35 9 11 12 11 12 12 10 13 24 13 24 24 16 25 26 25 26 26 8 14 14 8 17 17 27 28 29 28 29 29 15 18 18 14 19 19 10 17 17 16 30 30 14 20 20 15 21 21 21 31 31 19 20 20 32 33 34 33 34 34 36 37 38 37 38 38 107.9744 117.8314 118.2014 111.3746 108.4388 104.3576 108.5364 112.3117 112.275 110.5293 109.2461 112.2305 107.0516 111.534 108.3826 108.2194 112.6692 109.8767 110.3173 107.2817 108.5723 107.9689 123.4898 130.9482 105.5561 111.4357 125.9853 122.4897 109.1711 111.7537 111.2443 107.8156 108.5962 108.1505 108.2505 132.3219 119.4268 113.8409 123.4162 122.7365 121.8711 121.2877 116.7928 122.1392 121.9844 115.8629 116.5873 124.6211 118.7916 121.2947 121.5102 117.1951 120.2448 120.9277 118.8275 116.8525 121.5434 121.6041 110.5455 104.9445 110.5888 110.2584 109.97 110.4392 104.7702 111.0234 111.0659 109.8735 109.8553 110.128 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D94 D95 D96 D97 15 15 15 8 8 22 22 12 12 12 23 23 18 18 18 35 35 2 2 2 11 11 11 12 12 12 2 2 9 9 12 12 2 2 9 9 11 11 8 8 8 13 13 13 24 24 24 8 8 8 10 10 10 24 24 24 9 9 25 25 26 26 4 4 8 8 3 3 8 8 11 11 18 18 11 11 15 15 2 2 14 14 5 5 10 10 6 6 14 14 1 1 15 15 18 18 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 8 8 8 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 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 8 15 15 12 12 22 22 22 18 18 23 23 23 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 9 11 12 14 19 8 17 32 33 34 14 20 36 37 38 19 20 10 13 24 10 13 24 10 13 24 4 14 4 14 4 14 3 17 3 17 3 17 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 5 17 5 17 5 17 15 18 15 18 16 30 16 30 2 19 2 19 6 20 6 20 1 21 1 21 12 30 12 30 21 31 21 31 7 20 7 20 7 19 7 -121.2148 -1.3185 116.5619 1.5154 -179.3825 -177.3005 -0.6867 -61.36 179.7745 60.6727 -179.6134 0.2937 179.9557 61.4032 -61.4918 -179.8974 0.1051 -168.9498 -44.7071 73.8903 76.2557 -159.5016 -40.9042 -49.0354 75.2073 -166.1953 -178.4831 0.7229 -61.2281 117.9778 65.0128 -115.7813 -40.558 142.6903 -160.4156 22.8327 73.323 -103.4288 55.3466 -64.2138 176.861 -69.3039 171.1357 52.2105 171.6624 52.102 -66.8232 177.1525 -63.672 57.3245 -59.8848 59.2907 -179.7128 59.246 178.4215 -60.582 148.2733 -34.2265 -90.6739 86.8263 25.7732 -156.7266 179.2332 -1.0914 0.11 179.7854 -176.2865 2.3221 -0.0238 178.5847 -1.0289 179.862 179.2466 0.1376 0.4462 -179.4666 -179.9077 0.1795 0.6813 -179.3782 179.705 -0.3545 -176.7484 4.5632 5.7358 -172.9526 179.8298 -0.1673 -0.2649 179.738 0.2065 -179.796 -179.7339 0.2637 -179.9611 0.0415 0.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:13,23,22,10,17,20,9,16,21,18,12,14,19,15,11,8,1,5,7,4,6,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:38ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s3s8;s9;s11;s2s14;s5s10;s12s16;s6s14;s1s15;s18;s7s19s20;s3;s6;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053987 0.000000 5.040101 2.729592 0.000000 6.113868 3.545200 3.710627 0.000000 8.393233 5.414563 4.720886 4.775795 0.000000 5.909397 4.710005 5.489747 2.957087 7.712025 0.000000 3.008577 4.832086 6.557054 6.416625 10.073871 4.770732 0.000000 4.494328 1.458391 2.440667 2.470906 4.159938 4.493405 5.915257 0.000000 5.239537 2.447978 3.773745 3.156511 3.645009 5.340577 6.804785 1.547870 0.000000 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7.020978 7.064746 1.105903 7.710547 6.157111 5.315765 6.215898 6.821734 5.359514 6.256982 2.395231 7.877067 1.811143 1.810793 0.000000 3.988308 5.653838 7.066910 7.055619 10.928204 4.922236 0.989585 6.695479 7.680652 8.977834 6.140462 7.595934 8.186349 4.678327 4.382432 9.659025 8.951832 3.920803 3.239854 2.515305 1.980365 8.165521 4.897012 7.321449 8.887637 9.760976 8.974860 8.752603 7.469997 9.680684 2.319078 8.888150 7.803488 8.764804 0.000000 7.932837 6.783840 7.200533 4.600142 9.423020 2.046396 6.292812 6.474121 7.299580 7.665009 4.913615 7.230231 8.681294 4.435451 5.723376 8.398252 8.093432 3.314426 6.146150 3.952745 5.371347 8.160965 1.098725 6.853905 6.863749 8.458975 9.305002 9.289357 8.692850 8.782016 3.672898 9.165774 8.216669 7.996779 5.988767 0.000000 6.924827 6.359145 6.742169 5.079803 9.846863 2.132833 4.967223 6.398529 7.480063 8.110687 4.994561 7.080989 8.697141 4.102514 5.128199 8.720226 8.148705 2.774990 5.222908 2.877766 4.237400 7.662389 1.106755 7.138849 7.491402 9.006077 9.462794 9.233656 8.529838 8.785984 2.381857 8.690538 7.498041 7.668486 4.577915 1.805232 0.000000 6.922610 6.360205 7.358942 5.087549 9.896656 2.133417 4.963247 6.408740 7.176301 7.865886 5.004832 7.413334 8.380933 4.107451 5.132085 8.763301 8.452711 2.776290 5.222644 2.875739 4.235268 8.499950 1.106828 6.585516 7.232140 8.606805 8.986879 9.101208 8.182813 9.254598 2.377282 9.441139 8.498038 8.566253 4.571903 1.805090 1.814679 0.000000 0.3569089 0.1694053 0.1410815 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12907 LenP2D= 40767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.12D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1528.20260103265 -1527.62847976435 0.574121268298 -1527.76788410938 -0.139404345024 -1526.41924938583 1.348634723548 -1528.57863588052 -2.159386494694 -1528.59153870483 -0.012902824308 -1528.60474513695 -0.013206432117 -1528.60741891977 -0.002673782818 -1528.60782685171 -0.000407931942 -1528.60792319981 -0.000096348099 -1528.60794524261 -0.000022042799 -1528.60795169692 -0.000006454314 -1528.60789100594 0.000060690978 -1528.60789175722 -0.000000751273 -1528.60789162829 0.000000128933 -1528.60789196694 -0.000000338650 -1528.60789197909 -0.000000012152 -1528.60789197996 -0.000000000872 -1528.60789198010 -0.000000000139 -1528.60789198017 -0.000000000067 -1528.60789198017 -0.000000000001 -1528.60789198 21 1.524293306986e+03 -7.963676254043e+03 2.725151881178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 2818572288 MDV= 2168659358 LenX= 2168659358 LenY= 2168587093 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00265668e+00 -1.07635776e+00 -3.77119620e-02 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 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000848884 0.040935745 -0.003266241 0.000036217 0.017963362 -0.000832036 -0.018256151 0.017987795 0.017669693 0.038609733 -0.061486503 0.003639192 0.054233687 -0.010232040 0.004861613 0.025399281 -0.017345099 0.001693723 -0.002512390 0.025825380 -0.001972678 0.021370252 0.000243576 0.003365488 0.003628876 0.006172119 0.009362890 -0.003739688 0.000287049 -0.002725855 -0.029549604 0.014680083 -0.000377048 -0.005592865 0.022341111 0.004354317 -0.003867419 0.004067557 -0.003139248 0.028667907 -0.006633433 0.002419711 -0.018017533 0.016398528 -0.004179976 -0.033297342 0.005341263 -0.012438341 0.014336073 -0.006482886 0.020921208 -0.032341288 0.001267652 -0.000408658 -0.007065441 -0.002558270 0.000553696 -0.008034106 0.005255633 -0.000554450 0.006136243 -0.014930007 0.001130451 -0.003007238 -0.020734919 -0.037491952 -0.007276759 -0.018170503 0.001266439 -0.006708994 -0.003352024 0.001801535 -0.002111068 -0.007306990 -0.000224170 0.003033015 0.000352952 0.003564789 0.003605496 -0.002158839 0.005097761 0.004052065 0.002458694 -0.004791076 -0.004023580 0.003385807 -0.001695773 0.004374807 -0.001338005 -0.005283192 -0.003869941 -0.004736728 0.000324543 0.007421272 -0.003945504 -0.002333000 -0.003546587 0.003378163 -0.003949808 0.001102936 -0.005764868 0.003865692 -0.014526907 -0.006411273 0.000238334 0.005187346 -0.003280772 0.000335781 -0.006422632 0.003946961 -0.004634024 -0.006578785 0.004579228 0.003830672 0.061486503 0.014318899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1528.65249269699 -1528.65261994004 -0.000127243047 -1528.65261876692 0.000001173123 -1528.65262045306 -0.000001686150 -1528.65253671145 0.000083741613 -1528.65253706885 -0.000000357399 -1528.65253693288 0.000000135970 -1528.65253748292 -0.000000550043 -1528.65253758239 -0.000000099465 -1528.65253758330 -0.000000000909 -1528.65253758359 -0.000000000294 -1528.65253758357 0.000000000024 -1528.65253758356 0.000000000004 -1528.65253758 13 1.522484211389e+03 -7.871043077531e+03 2.680260126911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 2818572288 MDV= 2168659358 LenX= 2168659358 LenY= 2168587093 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711428 -18.827801 -18.822257 -18.821194 -18.820563 -18.762669 -18.736349 -10.013641 -10.006427 -10.002160 -9.999507 -9.994006 -9.993892 -9.977358 -9.975644 -9.973116 -9.964735 -9.938633 -9.934727 -9.928614 -9.909564 -9.897614 -9.883868 -9.190033 -7.016585 -7.001823 -7.001128 -1.015141 -1.009842 -1.002201 -0.993807 -0.957011 -0.929363 -0.823400 -0.782828 -0.778216 -0.723098 -0.711470 -0.703452 -0.690268 -0.666025 -0.653686 -0.632788 -0.606589 -0.584106 -0.550654 -0.543227 -0.533536 -0.513343 -0.502657 -0.480262 -0.474983 -0.467407 -0.454077 -0.444937 -0.437903 -0.428871 -0.419575 -0.412692 -0.405223 -0.404098 -0.399145 -0.392295 -0.385782 -0.375193 -0.367389 -0.362790 -0.353666 -0.347204 -0.346655 -0.340970 -0.338029 -0.332762 -0.324537 -0.315256 -0.313834 -0.309200 -0.306995 -0.297787 -0.291824 -0.289413 -0.271424 -0.259051 -0.223750 -0.220573 -0.209865 -0.208176 -0.186683 -0.101008 -0.082312 -0.047908 -0.030876 -0.013447 0.001472 0.007014 0.020974 0.027514 0.060919 0.070110 0.082327 0.083441 0.097312 0.100746 0.114600 0.115654 0.128601 0.133123 0.138356 0.140668 0.146517 0.148195 0.152026 0.156590 0.158615 0.164479 0.169452 0.173112 0.179730 0.189536 0.195361 0.207051 0.208140 0.211833 0.213457 0.217074 0.226694 0.232190 0.234225 0.244284 0.247460 0.255409 0.261304 0.266630 0.273496 0.277147 0.287167 0.294474 0.299174 0.304069 0.311253 0.317617 0.323790 0.330927 0.337325 0.342750 0.357868 0.364756 0.369700 0.374493 0.378125 0.385091 0.386471 0.393286 0.395597 0.402824 0.406751 0.423404 0.428199 0.432075 0.444275 0.447887 0.462286 0.469597 0.484794 0.488017 0.501924 0.511427 0.517273 0.522887 0.534023 0.544224 0.549807 0.562914 0.570617 0.580461 0.586453 0.591740 0.607123 0.636526 0.650860 0.655474 0.667326 0.697104 0.701780 0.718526 0.727606 0.734400 0.762464 0.776353 0.793595 0.795693 0.810650 0.812771 0.815526 0.830777 0.842914 0.847171 0.854398 0.864042 0.876266 0.882403 0.897882 0.907662 0.926405 0.944518 0.954824 0.960269 0.982991 1.016659 1.028953 1.036510 1.039058 1.045092 1.050366 1.057501 1.063267 1.077089 1.080898 1.108789 1.125765 1.131767 1.135106 1.151171 1.158322 1.169129 1.178244 1.199936 1.240837 1.270275 1.289335 1.317503 1.339509 1.365804 1.399491 1.430159 1.662028 1.693460 1.731454 1.784390 1.839132 1.859209 5.875985 5.906356 5.908977 8.858188 22.242303 22.411608 22.487366 22.500054 22.511213 22.542362 22.550603 22.570443 22.607622 22.649917 22.660856 22.664438 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0.50301 0.20981 0.50827 0.24920 0.51003 0.27261 0.51021 0.26305 0.50905 0.24084 0.50877 0.22486 0.51130 0.24914 0.51017 0.25481 0.51233 0.23586 0.50991 0.25408 0.48207 0.15053 0.51118 0.22736 0.51120 0.26466 0.51120 0.26490 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.024051 -0.260585 -0.243627 -0.174064 -0.236518 -0.210165 -0.396625 0.068395 -0.130494 -0.554444 0.093128 0.401756 -0.723409 -0.004244 0.472357 0.183605 -0.510812 0.234616 -0.613266 -0.604850 0.484669 -0.529990 -0.531542 0.232467 0.287185 0.242526 0.217359 0.226746 0.250109 0.266364 0.239553 0.235021 0.251812 0.236009 0.367399 0.261463 0.224144 0.223901 0.00000 -3.18287010e+00 -5.86228100e-01 -6.65461568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0900 -1.4900 -1.6914 8.3982 -132.4148 -148.0786 -124.9360 25.3817 -10.5445 3.3245 2.7283 -12.9355 10.2072 25.3817 -10.5445 3.3245 -339.7076 -67.1925 -45.9711 -5.7972 -52.7487 -21.0101 61.5934 -13.0061 1.9540 10.6818 -6526.6486 -2381.1923 -1091.8533 546.3045 -175.4244 323.1630 116.0467 -81.6391 136.4525 -1431.4672 -1214.8925 -628.4858 41.5229 -42.6641 44.0812 0 -1528.6525376 8.448E-9 7.084E-5 2.028422,-9.6171962,7.5887741,18.8706417,-7.8395863,2.4716958 C01 [X(C16H15Cl1O6)] -3.1828701 -0.5862281 -0.6654616 @ 0.000001655 0.000006068 0.000007833 0.000013579 -0.000001020 0.000063040 -0.000049745 0.000031204 0.000173634 -0.000026490 0.000006580 -0.000098632 -0.000038700 0.000016192 0.000005846 0.000047407 -0.000002625 0.000012253 -0.000074501 0.000013426 -0.000004678 0.000045417 0.000047608 -0.000247175 0.000055587 -0.000034274 0.000073772 0.000022881 0.000043107 0.000048055 -0.000326824 0.000077288 0.000175383 0.000010608 -0.000015950 0.000036122 -0.000035362 -0.000007228 0.000006263 0.000265989 -0.000111164 -0.000033419 -0.000067767 0.000061642 0.000017131 -0.000068029 -0.000054914 -0.000045119 0.000087778 -0.000032125 -0.000030170 -0.000028007 0.000124585 -0.000040319 0.000026713 -0.000198014 0.000042346 0.000029387 0.000006912 0.000000178 0.000065118 0.000026325 0.000009581 0.000121065 -0.000103511 -0.000207064 -0.000114911 -0.000036814 -0.000006176 0.000009792 0.000009814 -0.000014181 0.000036304 0.000014657 -0.000010288 -0.000022184 -0.000016457 -0.000019235 -0.000008129 0.000003625 -0.000036936 -0.000013217 -0.000008476 0.000025370 0.000013526 -0.000014607 0.000011611 -0.000048165 -0.000013017 0.000011458 0.000038015 0.000004918 0.000008859 -0.000035344 0.000015900 0.000012845 0.000013403 0.000015984 0.000027948 -0.000036094 0.000080547 0.000028351 0.000041636 0.000007982 0.000010031 -0.000001454 0.000033815 -0.000013977 0.000021401 0.000003483 0.000016923 0.000027663 -0.000001469 -0.000017461 323.6205999999998 AuxInfo=1/0/N:13,23,22,10,17,20,9,16,21,18,12,14,19,15,11,8,1,5,7,4,6,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:38ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s3s8;s9;s11;s2s14;s5s10;s12s16;s6s14;s1s15;s18;s7s19s20;s3;s6;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000161302 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H15ClO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6205999999998 0 1 AuxInfo=1/0/N:13,23,22,10,17,20,9,16,21,18,12,14,19,15,11,8,1,5,7,4,6,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:38ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s3s8;s9;s11;s2s14;s5s10;s12s16;s6s14;s1s15;s18;s7s19s20;s3;s6;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3791.inp" -scrdir="/scratch/" chk=000161302-Freq.chk nprocshared=8 mem=21GB #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 000161302 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 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000315 0.000091 0.067743 0.013667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.782542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.6462308133 268 624 268 88 88 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:13,23,22,10,17,20,9,16,21,18,12,14,19,15,11,8,1,5,7,4,6,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:38ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s3s8;s9;s11;s2s14;s5s10;s12s16;s6s14;s1s15;s18;s7s19s20;s3;s6;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122642 0.000000 4.946974 2.678368 0.000000 6.352221 3.649990 3.777247 0.000000 8.526191 5.517289 4.845500 4.858092 0.000000 6.058941 4.739817 5.375689 3.081865 7.900430 0.000000 2.998728 4.845547 6.374339 6.667789 10.239358 4.934224 0.000000 4.616781 1.505352 2.400073 2.509369 4.242597 4.529437 6.001394 0.000000 5.394142 2.485447 3.752051 3.156991 3.697202 5.454950 6.971519 1.558094 0.000000 6.880903 3.844024 4.272260 3.187363 2.449665 6.034918 8.329075 2.536038 1.552231 0.000000 5.102323 2.442421 3.071095 1.257360 5.072197 3.033003 5.641793 1.585969 2.611365 3.227611 0.000000 5.341753 2.456123 1.382875 3.126960 3.639561 5.384786 6.890297 1.520308 2.556321 2.902590 2.552990 0.000000 5.232321 2.836593 4.275507 4.663497 4.064380 6.759534 7.362874 2.578107 1.547450 2.562685 3.959857 3.224819 0.000000 4.134886 2.352227 3.529571 2.476546 6.435604 2.389541 4.209718 2.429165 3.546177 4.518652 1.463176 3.473825 4.623742 0.000000 2.795998 1.386525 3.286225 3.570572 6.579438 3.693900 3.661439 2.340241 3.439529 4.734008 2.336881 3.370006 4.062481 1.420630 0.000000 7.332036 4.280053 3.796217 3.800147 1.269675 6.768309 8.972312 2.973963 2.564668 1.529195 3.858561 2.491659 3.157423 5.187771 5.311917 0.000000 6.602067 3.674212 2.455928 3.683236 2.392343 6.379818 8.250967 2.538068 2.908165 2.556913 3.502610 1.373653 3.455775 4.670253 4.680723 1.472753 0.000000 4.677312 3.671479 4.684049 3.247825 7.711961 1.384432 3.743039 3.843006 4.881092 5.772233 2.641083 4.803691 5.983642 1.424198 2.456549 6.491734 5.979335 0.000000 1.798250 2.455267 4.281812 4.872639 7.905669 4.261159 2.392426 3.694660 4.683974 6.068995 3.681268 4.613616 5.048976 2.477324 1.401814 6.645997 5.952826 2.879077 0.000000 4.143375 4.185459 5.422513 4.626793 8.877024 2.478235 2.458330 4.784483 5.826188 6.912247 3.865148 5.742415 6.698185 2.443092 2.803325 7.626287 7.021715 1.414275 2.479632 0.000000 2.810647 3.708108 5.246375 5.276810 8.951879 3.759586 1.392231 4.716041 5.735794 7.027565 4.255603 5.655194 6.296337 2.817875 2.404969 7.682475 7.001317 2.461653 1.415852 1.424697 0.000000 6.068932 4.103283 1.471510 4.866241 5.132953 6.496162 7.501566 3.777319 4.981709 5.220036 4.387482 2.444948 5.378203 4.895758 4.700490 4.354859 2.883298 5.925679 5.567919 6.630429 6.467196 0.000000 6.938483 6.076263 6.693615 4.475209 9.324279 1.468888 5.195869 5.983171 6.891172 7.465439 4.501584 6.814473 8.172354 3.737888 4.904986 8.215017 7.816079 2.448736 5.172230 2.885071 4.309307 7.731605 0.000000 5.403164 2.808444 4.546966 3.171242 4.563536 5.079907 6.676769 2.160476 1.107963 2.172954 2.664799 3.470387 2.166633 3.383118 3.412082 3.498224 3.939044 4.550830 4.561051 5.464030 5.458782 5.875636 6.442563 0.000000 7.273898 4.226579 4.525428 2.476278 2.949642 5.408692 8.339093 2.807136 2.191766 1.107159 2.911399 3.253406 3.514411 4.295386 4.839540 2.137793 3.008709 5.385374 6.212429 6.646018 6.984980 5.477726 6.788491 2.456479 0.000000 7.556804 4.657987 5.299280 4.128933 2.594967 6.894745 9.101235 3.503434 2.194893 1.103783 4.211181 3.921531 2.754063 5.432082 5.585436 2.152201 3.438790 6.651115 6.859258 7.757187 7.837264 6.205804 8.290426 2.557541 1.788339 0.000000 6.077006 3.858666 5.333573 5.302990 4.224363 7.461392 8.170715 3.524985 2.176855 2.795117 4.751066 4.199024 1.105007 5.464606 4.990041 3.557048 4.208971 6.766492 5.934790 7.498024 7.131889 6.390458 8.849172 2.483229 3.759021 2.531756 0.000000 5.573575 3.190395 3.969835 5.081463 3.621901 7.350347 7.895207 2.881625 2.209421 2.829818 4.413214 2.975302 1.104539 5.159584 4.545789 2.848229 2.966642 6.570547 5.531195 7.294111 6.844826 4.835035 8.792184 3.102151 3.872984 3.079452 1.785467 0.000000 4.311983 2.471757 4.416396 5.074061 5.113611 6.713351 6.603240 2.822714 2.200976 3.526698 4.155659 3.638486 1.101845 4.466511 3.625720 4.142157 4.182473 5.760797 4.367183 6.258281 5.663591 5.603878 8.063886 2.521681 4.363226 3.781310 1.792106 1.786705 0.000000 7.298813 4.547952 2.772866 4.519050 2.612847 7.145718 8.982584 3.544052 3.989921 3.531209 4.419420 2.162868 4.384262 5.533048 5.528188 2.184866 1.094613 6.785140 6.734257 7.801769 7.771077 2.601281 8.540671 5.031805 3.930154 4.312076 5.106335 3.713412 5.086390 0.000000 4.986146 5.280491 6.404465 5.416572 9.862943 2.770864 2.690643 5.838172 6.856139 7.888310 4.805372 6.769523 7.764343 3.446252 3.897838 8.625528 8.030124 2.188883 3.456785 1.095041 2.175628 7.540671 2.578678 6.434217 7.541309 8.720838 8.533506 8.381421 7.320574 8.786103 0.000000 6.359967 4.447737 2.128213 5.591849 4.916488 7.436291 8.150894 4.168840 5.136194 5.329763 5.079082 2.762093 5.245232 5.655690 5.282411 4.295155 2.880195 6.794814 6.122522 7.466545 7.164964 1.105499 8.719595 6.131051 5.775008 6.201951 6.203432 4.510056 5.503858 2.397390 8.423677 0.000000 5.925076 4.485942 2.050983 5.467449 6.228833 6.609772 7.176114 4.446180 5.784079 6.179964 4.901723 3.313805 6.155220 5.122254 4.857226 5.416305 3.948485 5.978088 5.492484 6.497261 6.274426 1.098762 7.720849 6.596807 6.395202 7.189277 7.212546 5.662816 6.223475 3.696357 7.334262 1.808475 0.000000 6.980950 4.771327 2.129062 4.694284 4.890350 6.501982 8.176260 4.137923 5.276064 5.221186 4.504242 2.758131 5.877179 5.206344 5.292599 4.246886 2.863109 6.160573 6.278614 7.020978 7.064746 1.105903 7.710547 6.157111 5.315765 6.215897 6.821733 5.359513 6.256981 2.395231 7.877067 1.811143 1.810794 0.000000 3.988307 5.653838 7.066909 7.055619 10.928203 4.922236 0.989584 6.695479 7.680652 8.977834 6.140462 7.595933 8.186349 4.678327 4.382432 9.659024 8.951832 3.920802 3.239854 2.515305 1.980365 8.165521 4.897012 7.321449 8.887636 9.760976 8.974860 8.752603 7.469996 9.680684 2.319077 8.888149 7.803487 8.764803 0.000000 7.932837 6.783841 7.200533 4.600142 9.423019 2.046396 6.292812 6.474121 7.299581 7.665009 4.913615 7.230230 8.681293 4.435452 5.723377 8.398252 8.093431 3.314426 6.146150 3.952745 5.371348 8.160965 1.098725 6.853905 6.863749 8.458975 9.305002 9.289357 8.692849 8.782016 3.672899 9.165774 8.216669 7.996779 5.988768 0.000000 6.924825 6.359145 6.742168 5.079802 9.846862 2.132833 4.967222 6.398529 7.480063 8.110687 4.994561 7.080988 8.697141 4.102513 5.128199 8.720225 8.148705 2.774989 5.222908 2.877766 4.237399 7.662389 1.106756 7.138849 7.491402 9.006077 9.462794 9.233655 8.529837 8.785984 2.381857 8.690537 7.498040 7.668485 4.577914 1.805233 0.000000 6.922610 6.360206 7.358942 5.087549 9.896656 2.133417 4.963247 6.408741 7.176301 7.865886 5.004832 7.413334 8.380933 4.107451 5.132085 8.763301 8.452711 2.776290 5.222645 2.875739 4.235268 8.499951 1.106829 6.585516 7.232140 8.606805 8.986880 9.101208 8.182812 9.254599 2.377283 9.441139 8.498038 8.566254 4.571903 1.805091 1.814679 0.000000 C16H15ClO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:13,23,22,10,17,20,9,16,21,18,12,14,19,15,11,8,1,5,7,4,6,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:38ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s3s8;s9;s11;s2s14;s5s10;s12s16;s6s14;s1s15;s18;s7s19s20;s3;s6;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3569090 0.1694053 0.1410815 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= 14878 NPrTT= 75993 LenC2= 12907 LenP2D= 40767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.12D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 258 258 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1528.25155646353 -1527.30705427998 0.944502183543 -1528.14405666095 -0.837002380972 -1528.54889758166 -0.404840920705 -1528.61429880006 -0.065401218397 -1528.64386315491 -0.029564354858 -1528.65031544586 -0.006452290946 -1528.65173585830 -0.001420412441 -1528.65243684382 -0.000700985521 -1528.65254862196 -0.000111778138 -1528.65257102319 -0.000022401226 -1528.65257389046 -0.000002867274 -1528.65245523463 0.000118655832 -1528.65245553071 -0.000000296078 -1528.65245554066 -0.000000009954 -1528.65245608448 -0.000000543820 -1528.65245616218 -0.000000077704 -1528.65245616726 -0.000000005077 -1528.65245616773 -0.000000000467 -1528.65245616779 -0.000000000065 -1528.65245616783 -0.000000000032 -1528.65245617 21 1.522484489695e+03 -7.871044065298e+03 2.680260888623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 2818572288 MDV= 2168658918 LenX= 2168658918 LenY= 2168586653 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418887. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 7.55D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.97D+02 4.26D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.21D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 9.79D-04 2.83D-03. 95 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.04D-07 3.99D-05. 19 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.60D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 5.73D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 572 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.228 8.601 211.327 -15.007 -2.199 143.448 576.538 72.038 439.752 -47.296 -9.469 224.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3259.800S Tue Sep 5 12:33:31 2017 -100.71142 -18.82781 -18.82225 -18.82119 -18.82056 -18.76264 -18.73635 -10.01364 -10.00642 -10.00214 -9.99950 -9.99400 -9.99388 -9.97736 -9.97564 -9.97311 -9.96474 -9.93862 -9.93472 -9.92861 -9.90956 -9.89763 -9.88387 -9.19003 -7.01658 -7.00182 -7.00112 -1.01513 -1.00984 -1.00219 -0.99380 -0.95699 -0.92936 -0.82339 -0.78282 -0.77821 -0.72309 -0.71147 -0.70345 -0.69026 -0.66602 -0.65368 -0.63279 -0.60659 -0.58410 -0.55065 -0.54323 -0.53353 -0.51334 -0.50265 -0.48026 -0.47498 -0.46740 -0.45407 -0.44494 -0.43790 -0.42887 -0.41957 -0.41269 -0.40523 -0.40409 -0.39914 -0.39229 -0.38578 -0.37519 -0.36738 -0.36278 -0.35366 -0.34720 -0.34665 -0.34097 -0.33802 -0.33276 -0.32453 -0.31525 -0.31384 -0.30920 -0.30699 -0.29779 -0.29182 -0.28941 -0.27141 -0.25904 -0.22374 -0.22057 -0.20986 -0.20816 -0.18669 -0.10101 -0.08231 -0.04790 -0.03087 -0.01344 0.00148 0.00701 0.02098 0.02751 0.06093 0.07012 0.08232 0.08345 0.09732 0.10075 0.11460 0.11568 0.12861 0.13314 0.13837 0.14067 0.14652 0.14821 0.15203 0.15659 0.15863 0.16448 0.16947 0.17312 0.17974 0.18955 0.19537 0.20707 0.20816 0.21183 0.21345 0.21709 0.22670 0.23219 0.23424 0.24431 0.24748 0.25550 0.26134 0.26667 0.27352 0.27716 0.28719 0.29449 0.29918 0.30407 0.31127 0.31764 0.32381 0.33095 0.33734 0.34276 0.35788 0.36479 0.36970 0.37451 0.37814 0.38508 0.38648 0.39329 0.39560 0.40284 0.40677 0.42337 0.42816 0.43210 0.44428 0.44795 0.46232 0.46963 0.48477 0.48805 0.50196 0.51143 0.51727 0.52290 0.53405 0.54424 0.54982 0.56290 0.57063 0.58049 0.58647 0.59180 0.60711 0.63653 0.65086 0.65547 0.66731 0.69711 0.70179 0.71851 0.72760 0.73444 0.76247 0.77635 0.79360 0.79571 0.81064 0.81280 0.81555 0.83079 0.84291 0.84718 0.85441 0.86406 0.87626 0.88240 0.89789 0.90765 0.92643 0.94453 0.95484 0.96026 0.98298 1.01669 1.02896 1.03650 1.03906 1.04509 1.05039 1.05751 1.06324 1.07713 1.08088 1.10878 1.12577 1.13175 1.13507 1.15118 1.15833 1.16914 1.17826 1.20000 1.24086 1.27027 1.28931 1.31753 1.33953 1.36583 1.39952 1.43016 1.66203 1.69345 1.73147 1.78440 1.83915 1.85921 5.87600 5.90636 5.90899 8.85819 22.24231 22.41161 22.48737 22.50007 22.51122 22.54237 22.55061 22.57044 22.60763 22.64992 22.66086 22.66444 22.67373 22.70323 22.72411 22.77661 41.47651 41.52934 41.53807 41.56350 41.58452 41.58981 217.76617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.024047 -0.260627 -0.243620 -0.174231 -0.236487 -0.210183 -0.396616 0.068097 -0.130233 -0.554723 0.093571 0.401894 -0.723482 -0.004223 0.472401 0.183509 -0.510783 0.234494 -0.613312 -0.604641 0.484612 -0.529947 -0.531558 0.232407 0.287235 0.242558 0.217354 0.226743 0.250110 0.266392 0.239481 0.235034 0.251811 0.236002 0.367411 0.261445 0.224161 0.223897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O O O C C C C C C C C C C C C C C C C 0.024047 -0.260627 -0.243620 -0.174231 -0.236487 -0.210183 -0.029205 0.068097 0.102173 -0.024930 0.093571 0.401894 -0.029274 -0.004223 0.472401 0.183509 -0.244391 0.234494 -0.613312 -0.365160 0.484612 0.192899 0.177946 0.00000 -3.14940548e+00 5.97314300e-01 8.00587313e-01 2.92228009e+02 8.60092674e+00 2.11326933e+02 -1.50069765e+01 -2.19892685e+00 1.43447652e+02 -12.2058 -8.9502 -5.1647 -0.0017 -0.0011 0.0015 26.1732 36.9151 43.7066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0245 36.7479 43.6474 72.7136 85.6602 105.2478 119.3619 126.9216 148.6138 155.1393 166.4777 178.7134 190.9852 203.2368 215.4346 229.6771 237.9015 257.6988 268.7978 273.9499 301.5854 315.9939 319.1344 337.8786 348.2030 377.6793 393.8902 422.0266 435.0211 492.7296 516.3585 517.4770 546.6875 569.0450 579.0523 591.3937 605.3490 639.5931 646.8243 656.1292 697.8247 704.9549 750.6458 767.6907 814.1354 832.5106 858.0467 866.1343 886.2488 899.6731 923.2878 939.7375 965.6772 1000.9063 1015.2890 1043.2297 1060.1089 1092.5088 1102.3667 1110.2415 1113.6547 1141.0398 1153.7216 1156.9174 1169.2280 1185.4812 1192.5761 1222.3221 1234.9390 1252.9919 1282.0794 1320.8296 1334.9065 1336.9653 1351.3088 1378.7985 1394.3994 1415.9329 1432.6125 1434.2853 1440.4878 1465.6196 1467.7089 1469.1408 1470.9445 1471.9684 1486.4821 1512.4215 1582.7750 1595.6674 1603.7430 1614.8498 1635.5154 2967.2980 2978.3893 2992.5008 2994.5093 3005.3985 3060.1445 3074.2278 3074.7498 3083.6815 3107.6957 3139.6697 3141.5587 3148.9768 3158.8952 3582.0767 6.0318 7.0017 4.5687 5.7976 4.6416 4.8504 5.5309 4.5025 4.9890 5.0936 2.3951 3.7514 2.3715 1.5619 2.1590 2.0413 1.3584 5.9151 3.1367 4.0159 5.3200 5.3657 7.3143 2.9064 2.9444 1.5390 8.1208 4.4268 5.6144 4.7561 7.3405 4.6827 3.3938 6.7768 4.5325 3.3770 6.7540 5.3400 5.4645 6.3684 6.6682 5.2314 2.9998 4.9398 4.5250 2.0281 5.0734 2.3060 2.6262 2.6226 4.1240 5.9406 3.6664 2.4123 5.7843 3.7113 1.7936 4.8035 2.7110 1.2589 1.2821 2.2395 1.5145 1.4694 1.7116 2.5071 2.7081 1.5145 2.1937 1.8580 2.0676 1.7612 4.8692 2.0027 1.7082 7.5810 1.2171 5.1625 1.1999 1.0826 1.3391 1.0495 1.0800 1.0536 1.0502 1.0473 1.0517 3.5562 9.7628 8.2630 7.9439 8.9177 11.5612 1.0329 1.0317 1.0369 1.0721 1.0742 1.1044 1.0993 1.1046 1.0995 1.0994 1.0996 1.1014 1.0906 1.0913 1.0662 0.0024 0.0056 0.0051 0.0181 0.0201 0.0317 0.0464 0.0427 0.0649 0.0722 0.0391 0.0706 0.0510 0.0380 0.0590 0.0634 0.0453 0.2314 0.1335 0.1776 0.2851 0.3157 0.4389 0.1955 0.2103 0.1293 0.7423 0.4645 0.6260 0.6803 1.1531 0.7388 0.5976 1.2929 0.8954 0.6959 1.4582 1.2871 1.3470 1.6153 1.9132 1.5318 0.9959 1.7153 1.7671 0.8282 2.2008 1.0192 1.2153 1.2507 2.0713 3.0910 2.0144 1.4239 3.5130 2.3798 1.1876 3.3780 1.9411 0.9143 0.9368 1.7179 1.1877 1.1587 1.3786 2.0759 2.2693 1.3332 1.9712 1.7186 2.0024 1.8103 5.1122 2.1092 1.8378 8.4914 1.3943 6.0981 1.4510 1.3121 1.6371 1.3282 1.3707 1.3398 1.3388 1.3370 1.3692 4.7927 14.4100 12.3957 12.0380 13.7015 18.2206 5.3581 5.3924 5.4710 5.6639 5.7167 6.0937 6.1210 6.1527 6.1599 6.2558 6.3866 6.4044 6.3719 6.4161 8.0607 1.6495 1.4259 1.3922 0.3237 2.8447 3.7283 3.2889 0.5564 1.1760 5.8110 1.6063 1.6138 1.5284 1.3292 0.1022 5.2772 0.8472 4.1079 4.5152 6.0242 4.3038 19.7403 2.2532 29.0999 3.5703 77.4962 2.1729 5.9283 9.6594 6.1752 11.6956 3.8285 0.2961 1.6329 8.8123 15.0534 25.3953 18.2446 2.1742 1.3034 3.5604 9.5003 17.0825 12.8081 46.4143 18.6323 6.8679 29.0149 5.7896 11.1115 88.7065 87.8523 48.3707 47.4136 187.0579 7.7157 24.9858 85.2623 40.4045 0.1177 0.5324 11.4074 4.1172 49.2860 234.4636 60.1835 196.0795 54.5380 21.1296 6.4878 7.7469 36.5709 93.9432 41.2835 35.3777 138.6351 22.9758 72.1700 6.3692 32.4958 8.7748 11.1374 68.7844 19.8544 16.1526 4.5663 10.7718 129.7145 204.2874 252.2286 88.5895 603.2026 242.1622 62.1126 39.3157 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