Gaussian 09 GINC-KIMIK2062 CBGUSER 000100079 EM64L-G09RevD.01 26-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 283.64439999999985 0 1 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25482.inp" -scrdir="/scratch/" chk=000100079.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100079 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 12 12 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 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 7 9 9 5 6 8 22 9 10 23 7 24 25 11 26 12 13 14 15 27 28 29 16 30 17 31 18 32 19 33 20 34 20 35 21 36 21 37 38 1.7209 1.4438 1.3555 1.2297 1.5435 1.5294 1.5235 1.0948 1.526 1.5247 1.0976 1.5212 1.097 1.0986 1.5257 1.0963 1.3903 1.3903 1.3909 1.3908 1.0941 1.0958 1.0945 1.3949 1.0832 1.3948 1.0865 1.3948 1.0837 1.3949 1.0864 1.395 1.0871 1.395 1.087 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 8 4 4 4 9 9 10 4 4 4 7 7 24 2 2 2 6 6 11 4 4 12 2 2 3 5 5 14 7 7 7 27 27 28 8 8 16 8 8 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 1 1 16 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 9 6 8 22 8 22 22 9 10 23 10 23 23 7 24 25 24 25 25 6 11 26 11 26 26 12 13 13 3 5 5 14 15 15 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 20 35 35 21 36 36 21 37 37 16 17 17 19 38 38 123.3344 109.0075 113.2304 110.2597 110.7784 105.9273 107.3789 113.9335 111.4492 109.6574 110.8741 101.9988 108.4005 110.6195 111.272 109.0658 110.3429 108.8268 106.594 112.4458 108.4025 106.1721 113.6631 107.9578 107.836 119.6812 119.6719 120.6469 120.3432 116.8929 122.3716 119.7199 119.7098 120.5704 111.3557 109.9382 111.9343 108.3829 108.9394 106.096 119.6841 123.352 116.9304 119.6779 120.9777 119.3442 119.7118 123.1304 117.1122 119.7157 120.9879 119.2964 119.9922 119.2426 120.7635 120.0034 119.1946 120.802 120.0045 120.0371 119.956 120.0018 120.0002 119.9979 120.0062 119.9982 119.9955 119.9958 119.9982 120.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 7 7 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 6 6 22 22 4 4 10 10 23 23 4 4 9 9 23 23 4 4 4 24 24 24 25 25 25 2 2 2 6 6 6 26 26 26 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 8 8 30 30 8 8 31 31 10 10 32 32 10 10 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 11 26 3 5 9 10 23 9 10 23 9 10 23 7 24 25 7 24 25 7 24 25 12 13 12 13 12 13 2 3 2 3 2 3 14 15 14 15 14 15 2 11 26 2 11 26 2 11 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 21 36 21 36 21 37 21 37 1 17 1 17 1 16 1 16 19 38 19 38 18 38 18 38 38.0102 -88.5097 155.8586 158.0574 -28.9626 -48.0747 -174.4607 65.5077 -171.8664 61.7476 -58.284 67.8081 -58.5778 -178.6094 57.1309 -179.8393 -62.5289 -177.6362 -54.6063 62.704 -61.5004 61.5295 178.8399 32.8565 -147.1807 -89.9597 90.0031 154.8073 -25.2299 33.6665 -153.5074 160.3529 -26.821 -84.4062 88.4199 38.035 -141.9456 -90.0118 90.0076 158.8055 -21.175 -51.3147 72.3234 -168.1017 -174.8821 -51.244 68.3309 68.4888 -167.8731 -48.2983 179.7653 -60.0995 57.5471 53.9541 174.0894 -68.2641 -65.6899 54.4453 172.0919 179.9813 2.1522 0.0188 -177.8103 -179.9651 -0.0858 -0.0026 179.8767 -179.9844 2.5447 -0.004 -177.4749 179.9947 -0.1053 0.0143 179.9143 -0.0188 -179.5544 177.9474 -1.5882 -0.0136 179.9617 -179.8949 0.0804 -0.0131 -179.4527 177.6076 -1.832 -0.0076 179.9481 -179.9092 0.0464 -179.9228 0.0026 -0.3944 179.5311 179.9391 0.0136 -0.0358 -179.9613 0.0198 -179.8583 179.4599 -0.4182 -0.0094 179.8686 -179.9651 -0.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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= 13530 NPrTT= 68387 LenC2= 12102 LenP2D= 39079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.48D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00169 0.00274 0.00416 0.00732 0.00997 0.01509 0.01834 0.02091 0.02140 0.02155 0.02156 0.02156 0.02157 0.02161 0.02162 0.02167 0.02169 0.02178 0.02186 0.02207 0.02210 0.02242 0.02274 0.02657 0.03071 0.04001 0.04187 0.04389 0.04726 0.04967 0.05364 0.05501 0.05684 0.05850 0.06137 0.06798 0.07822 0.08238 0.08979 0.12903 0.14710 0.15129 0.15850 0.15979 0.15988 0.15995 0.16000 0.16003 0.16003 0.16007 0.16032 0.16066 0.16150 0.17310 0.18961 0.19290 0.20266 0.21775 0.22005 0.22033 0.22595 0.23379 0.23738 0.24455 0.24524 0.24995 0.25457 0.26782 0.27536 0.28519 0.28936 0.29859 0.30047 0.32220 0.32652 0.33906 0.34063 0.34087 0.34120 0.34209 0.34333 0.34370 0.34457 0.34746 0.35159 0.35186 0.35244 0.35253 0.35264 0.35271 0.35584 0.35669 0.35985 0.42255 0.42348 0.42723 0.42941 0.46397 0.46454 0.46730 0.46832 0.46948 0.47069 0.49442 0.50267 0.51512 0.91681 RFO step: Lambda=-2.13677735D-08. 1 2 0.00148251 0.00000091 0.00000053 0.00000004 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.44860 2.84491 2.64988 2.35431 2.96662 2.92138 2.88802 2.09122 2.92796 2.89207 2.09764 2.90280 2.08981 2.09197 2.90317 2.08748 2.68283 2.67690 2.68009 2.67386 2.08909 2.08399 2.08613 2.66781 2.07234 2.67063 2.07142 2.66670 2.07437 2.67108 2.07262 2.66138 2.06709 2.65867 2.06673 2.67377 2.07090 2.67002 2.07046 2.07061 2.15041 1.91179 1.94199 1.87590 1.96072 1.89314 1.87742 2.01055 1.94226 1.87335 1.93396 1.81180 1.88200 1.94736 1.92152 1.92117 1.90224 1.90072 1.86897 1.93665 1.88898 1.78735 2.01523 1.91783 1.90372 2.11554 2.10468 2.06290 2.05180 2.09822 2.13141 2.10472 2.10377 2.07355 1.92117 1.91550 1.95856 1.89108 1.89020 1.88574 2.11781 2.10030 2.06507 2.11971 2.08628 2.07714 2.10572 2.09295 2.08414 2.10723 2.08623 2.08972 2.07205 2.10983 2.10130 2.07084 2.10924 2.10309 2.09724 2.09226 2.09364 2.09603 2.09092 2.09623 2.07867 2.08147 2.12304 2.08658 2.09783 2.09875 0.48854 -1.73950 2.53419 3.07042 -0.13353 -0.67084 -2.89089 1.33691 -2.84928 1.21386 -0.84153 1.38267 -0.83738 -2.89277 1.05068 -3.11804 -1.06163 -3.06497 -0.95050 1.10591 -0.99201 1.12246 -3.10432 1.23607 -1.89268 -0.91463 2.23980 -2.99680 0.15764 0.22786 -2.97901 2.45210 -0.75477 -1.81500 1.26132 1.34414 -1.74565 -0.91699 2.27641 -2.88890 0.30449 -0.95039 1.20696 -2.91449 -3.07604 -0.91870 1.24305 1.17378 -2.95205 -0.79031 -2.96425 -0.88439 1.21251 1.13672 -3.06660 -0.96971 -1.03241 1.04746 -3.13883 -3.13398 0.00999 -0.00493 3.13904 3.13491 0.00472 0.00578 -3.12442 -3.09129 0.07993 -0.00061 -3.11258 3.09025 -0.05146 -0.00046 3.14102 0.00079 -3.13951 3.14005 -0.00025 -0.00244 -3.13884 3.12781 -0.00859 0.00287 -3.12819 3.11498 -0.01607 -0.00073 3.13830 3.14098 -0.00318 -3.14055 0.00273 -0.00025 -3.14015 3.14136 -0.00192 -0.00540 3.13449 -0.00403 -3.13729 3.12702 -0.00625 0.00296 3.13622 -3.13606 -0.00280 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00013 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00005 -0.00007 -0.00006 0.00000 0.00001 -0.00006 0.00008 -0.00005 0.00009 0.00003 -0.00010 0.00004 -0.00010 -0.00004 0.00002 0.00002 0.00008 0.00005 -0.00001 0.00004 -0.00002 0.00010 0.00011 -0.00004 -0.00003 -0.00008 -0.00009 0.00005 0.00004 -0.00003 0.00005 -0.00004 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00010 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00006 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00009 0.00007 -0.00005 -0.00012 -0.00003 0.00002 0.00009 -0.00018 0.00010 0.00006 -0.00005 -0.00002 -0.00007 -0.00007 0.00004 0.00001 0.00009 0.00000 -0.00004 -0.00002 0.00000 -0.00004 0.00005 0.00006 -0.00022 0.00021 0.00001 0.00002 0.00005 -0.00007 -0.00008 0.00007 0.00002 -0.00006 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00012 0.00009 -0.00003 0.00003 0.00000 0.00002 -0.00008 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00019 0.00029 0.00023 0.00034 0.00035 0.00061 0.00060 0.00067 0.00064 0.00064 0.00070 0.00060 0.00060 0.00066 -0.00015 -0.00023 -0.00024 -0.00007 -0.00015 -0.00016 -0.00013 -0.00021 -0.00022 -0.00173 -0.00210 -0.00181 -0.00219 -0.00173 -0.00210 -0.00075 -0.00074 -0.00087 -0.00086 -0.00089 -0.00088 0.00046 0.00047 0.00043 0.00044 0.00047 0.00048 -0.00026 -0.00035 -0.00026 -0.00013 -0.00022 -0.00014 -0.00019 -0.00028 -0.00020 -0.00034 -0.00034 -0.00031 -0.00024 -0.00023 -0.00021 -0.00032 -0.00032 -0.00029 -0.00038 -0.00041 -0.00001 -0.00004 0.00037 0.00036 0.00001 0.00000 0.00002 0.00005 0.00001 0.00004 -0.00005 -0.00014 -0.00004 -0.00012 0.00000 0.00002 0.00003 0.00005 0.00001 0.00003 0.00002 0.00004 0.00002 0.00006 -0.00001 0.00003 0.00004 0.00001 0.00012 0.00009 -0.00003 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00006 -0.00007 -0.00001 0.00001 0.00002 0.00004 3.44857 2.84496 2.64984 2.35433 2.96663 2.92141 2.88798 2.09122 2.92786 2.89205 2.09761 2.90279 2.08981 2.09196 2.90314 2.08749 2.68289 2.67683 2.68008 2.67386 2.08909 2.08398 2.08614 2.66774 2.07236 2.67065 2.07143 2.66668 2.07439 2.67106 2.07262 2.66142 2.06708 2.65863 2.06673 2.67376 2.07089 2.67001 2.07046 2.07060 2.15037 1.91188 1.94206 1.87586 1.96060 1.89312 1.87745 2.01065 1.94208 1.87345 1.93402 1.81175 1.88198 1.94729 1.92145 1.92121 1.90226 1.90081 1.86897 1.93661 1.88896 1.78735 2.01519 1.91788 1.90377 2.11532 2.10489 2.06291 2.05182 2.09827 2.13134 2.10464 2.10384 2.07357 1.92111 1.91551 1.95855 1.89111 1.89021 1.88576 2.11783 2.10018 2.06516 2.11968 2.08630 2.07714 2.10574 2.09287 2.08420 2.10719 2.08624 2.08975 2.07201 2.10988 2.10129 2.07085 2.10926 2.10306 2.09721 2.09227 2.09366 2.09605 2.09092 2.09621 2.07866 2.08147 2.12306 2.08660 2.09784 2.09872 0.48872 -1.73921 2.53441 3.07076 -0.13319 -0.67023 -2.89029 1.33758 -2.84864 1.21449 -0.84083 1.38327 -0.83679 -2.89211 1.05053 -3.11826 -1.06187 -3.06504 -0.95065 1.10574 -0.99214 1.12225 -3.10454 1.23435 -1.89478 -0.91644 2.23762 -2.99852 0.15554 0.22711 -2.97975 2.45123 -0.75563 -1.81589 1.26044 1.34460 -1.74519 -0.91656 2.27685 -2.88843 0.30497 -0.95065 1.20661 -2.91475 -3.07617 -0.91892 1.24291 1.17359 -2.95234 -0.79051 -2.96460 -0.88472 1.21219 1.13648 -3.06684 -0.96992 -1.03273 1.04714 -3.13913 -3.13436 0.00958 -0.00494 3.13900 3.13528 0.00507 0.00578 -3.12442 -3.09127 0.07998 -0.00060 -3.11254 3.09020 -0.05159 -0.00050 3.14090 0.00079 -3.13949 3.14008 -0.00020 -0.00244 -3.13881 3.12783 -0.00855 0.00289 -3.12813 3.11497 -0.01604 -0.00069 3.13831 3.14110 -0.00309 -3.14058 0.00275 -0.00030 -3.14015 3.14139 -0.00194 -0.00540 3.13445 -0.00405 -3.13732 3.12696 -0.00632 0.00295 3.13623 -3.13603 -0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.007407 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.605905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 7 9 9 5 6 8 22 9 10 23 7 24 25 11 26 12 13 14 15 27 28 29 16 30 17 31 18 32 19 33 20 34 20 35 21 36 21 37 38 1.8249 1.5055 1.4023 1.2458 1.5699 1.5459 1.5283 1.1066 1.5494 1.5304 1.11 1.5361 1.1059 1.107 1.5363 1.1046 1.4197 1.4166 1.4182 1.4149 1.1055 1.1028 1.1039 1.4117 1.0966 1.4132 1.0961 1.4112 1.0977 1.4135 1.0968 1.4083 1.0939 1.4069 1.0937 1.4149 1.0959 1.4129 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 5 5 5 6 6 8 4 4 4 9 9 10 4 4 4 7 7 24 2 2 2 6 6 11 4 4 12 2 2 3 5 5 14 7 7 7 27 27 28 8 8 16 8 8 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 1 1 16 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 9 6 8 22 8 22 22 9 10 23 10 23 23 7 24 25 24 25 25 6 11 26 11 26 26 12 13 13 3 5 5 14 15 15 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 20 35 35 21 36 36 21 37 37 16 17 17 19 38 38 123.2096 109.5374 111.2676 107.4813 112.3408 108.4691 107.5684 115.1962 111.2832 107.3352 110.8077 103.8083 107.8307 111.5755 110.0952 110.0748 108.9905 108.9035 107.0838 110.9619 108.2304 102.4075 115.4643 109.8837 109.075 121.2115 120.5893 118.1953 117.5593 120.2191 122.1208 120.5917 120.5374 118.8059 110.0747 109.7502 112.217 108.3511 108.3003 108.0449 121.3417 120.3383 118.3199 121.4504 119.5348 119.0116 120.6491 119.9171 119.4123 120.7356 119.5324 119.7321 118.7199 120.8844 120.3957 118.6503 120.8506 120.4984 120.1631 119.8776 119.9565 120.0936 119.801 120.1052 119.0991 119.2593 121.6415 119.5523 120.1966 120.2494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 7 7 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 6 6 22 22 4 4 10 10 23 23 4 4 9 9 23 23 4 4 4 24 24 24 25 25 25 2 2 2 6 6 6 26 26 26 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 8 8 30 30 8 8 31 31 10 10 32 32 10 10 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 6 11 26 3 5 9 10 23 9 10 23 9 10 23 7 24 25 7 24 25 7 24 25 12 13 12 13 12 13 2 3 2 3 2 3 14 15 14 15 14 15 2 11 26 2 11 26 2 11 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 21 36 21 36 21 37 21 37 1 17 1 17 1 16 1 16 19 38 19 38 18 38 18 27.991 -99.666 145.1982 175.922 -7.6509 -38.4361 -165.6358 76.5991 -163.2515 69.5488 -48.2163 79.2211 -47.9786 -165.7436 60.1995 -178.6503 -60.8269 -175.6097 -54.4595 63.3639 -56.8381 64.3121 -177.8645 70.8218 -108.4426 -52.4043 128.3313 -171.7037 9.0319 13.0555 -170.6846 140.4952 -43.245 -103.9916 72.2682 77.0133 -100.0186 -52.5396 130.4284 -165.5218 17.4462 -54.4535 69.1535 -166.9877 -176.2444 -52.6374 71.2214 67.2528 -169.1402 -45.2814 -169.8392 -50.6716 69.4716 65.1291 -175.7033 -55.5601 -59.1527 60.0149 -179.8419 -179.5641 0.5722 -0.2826 179.8537 179.6172 0.2702 0.331 -179.016 -177.1177 4.5799 -0.0351 -178.3374 177.058 -2.9484 -0.0263 179.9673 0.045 -179.8807 179.9114 -0.0143 -0.14 -179.8423 179.2104 -0.492 0.1644 -179.2319 178.4753 -0.921 -0.0416 179.8114 179.9648 -0.1822 -179.9403 0.1567 -0.0142 -179.9172 179.9869 -0.1103 -0.3097 179.5932 -0.2307 -179.7536 179.1651 -0.3579 0.1697 179.6923 -179.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.64439999999985 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.746718 0.000000 9.163480 2.243588 0.000000 6.025138 2.873935 3.686520 0.000000 6.784372 2.457089 2.418662 1.543492 0.000000 6.720783 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0.75499 0.52026 0.75952 0.92388 0.94328 0.24121 -0.01645 0.14428 1.17438 0.81410 0.75604 0.51168 0.75833 0.93541 0.93204 0.23666 0.08470 0.03497 1.17435 0.81398 0.75158 0.62352 0.80106 0.85121 0.95354 -0.06003 0.22329 0.05729 1.17438 0.81412 0.75573 0.52161 0.76396 0.94128 0.92065 0.23723 0.13196 -0.01411 0.52386 0.23266 0.51628 0.22892 0.51504 0.24522 0.51751 0.24052 0.52186 0.24160 0.51289 0.26422 0.51135 0.23730 0.51507 0.25774 0.52228 0.24836 0.52023 0.23460 0.52408 0.26068 0.52130 0.24044 0.51662 0.23030 0.51645 0.23093 0.52121 0.24969 0.52076 0.24851 0.52047 0.24689 -2.2042 -2.6309 1.4821 3.7385 -162.3507 -117.1478 -117.1485 -5.0462 4.3054 -4.3179 -30.1351 15.0679 15.0671 -5.0462 4.3054 -4.3179 69.0429 26.0617 -2.1855 53.6914 -11.9811 30.9833 26.1907 12.2109 8.0983 0.8631 -6293.1429 -2725.0470 -765.7947 -31.8425 -6.1544 -37.3478 18.9836 -62.4673 22.3143 -1487.3769 -1046.2311 -597.2748 -41.4527 -22.7566 18.8164 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 0 283.64439999999985 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.978500 0.000000 9.258882 2.266054 0.000000 6.180176 2.946087 3.792704 0.000000 6.902053 2.560085 2.450620 1.569869 0.000000 6.925084 2.506117 4.135047 1.545929 2.545113 0.000000 8.426028 1.505463 3.666027 2.548720 3.012665 1.536097 0.000000 4.651938 4.398596 4.993928 1.528277 2.557462 2.553752 3.912879 0.000000 8.399519 1.402255 1.245847 2.633660 1.549410 2.903685 2.558357 3.945582 0.000000 6.954216 3.744763 2.924644 2.559455 1.530417 3.894055 4.298659 3.134255 2.535258 0.000000 9.033393 2.464487 4.411836 3.196437 3.837784 2.597894 1.536292 4.554485 3.415492 4.757438 0.000000 4.107296 4.993592 5.512143 2.569009 3.236596 3.087395 4.562200 1.419692 4.546080 3.984879 5.510115 0.000000 4.108667 5.493768 5.978153 2.558437 3.563744 3.706974 4.949913 1.416556 4.990911 3.612728 5.239367 2.433626 0.000000 7.893009 4.065766 3.285781 3.285017 2.561794 4.553055 4.626478 4.059257 3.048239 1.418240 4.644753 5.152434 4.239915 0.000000 6.377705 4.987152 3.900159 3.491851 2.558278 4.880700 5.527743 3.490138 3.702819 1.414946 6.099576 4.030121 3.774535 2.438717 0.000000 2.795274 6.404373 6.805667 3.872048 4.521924 4.427103 5.933649 2.468504 5.902918 5.009580 6.808376 1.411742 2.823619 6.164376 4.733567 0.000000 2.796339 6.807015 7.193827 3.866646 4.765732 4.885026 6.240993 2.468383 6.257085 4.717939 6.590301 2.825078 1.413234 5.418889 4.517672 2.457988 0.000000 8.277504 5.450513 4.428304 4.535385 3.861335 5.895595 6.016380 5.039973 4.396286 2.458305 5.908629 6.119116 4.906458 1.411156 2.819519 6.935024 5.883271 0.000000 6.844784 6.171933 4.904816 4.689343 3.861237 6.154497 6.737397 4.594402 4.876256 2.458511 7.113062 5.208986 4.510115 2.820848 1.413474 5.699438 5.063764 2.443417 0.000000 1.824921 7.170985 7.531128 4.355256 5.133660 5.152545 6.633148 2.827019 6.619796 5.298626 7.250609 2.426360 2.425537 6.257193 4.932288 1.408340 1.406906 6.813659 5.619355 0.000000 7.797218 6.369708 5.129307 5.120766 4.374514 6.588236 6.948064 5.268578 5.161338 2.845083 7.035807 6.146775 5.027890 2.449445 2.448879 6.735848 5.724012 1.414899 1.412915 6.531210 0.000000 6.595965 3.231033 4.115342 1.106628 2.175509 2.167588 2.749590 2.140381 3.014888 2.678300 2.817483 3.445589 2.594545 2.908825 3.763579 4.606264 4.004921 4.083343 4.732889 4.803615 4.867294 0.000000 6.579353 3.100441 2.777925 2.176027 1.110025 2.893894 3.582300 2.677095 2.110405 2.148185 4.675853 2.836863 3.848930 3.438628 2.617044 4.060794 4.831216 4.600699 4.025074 4.894730 4.838458 3.064526 0.000000 6.729106 3.454073 5.211766 2.188069 3.513761 1.105881 2.165213 2.766612 3.972098 4.723154 2.791525 3.289501 3.679577 5.288142 5.652331 4.442886 4.742801 6.560788 6.859882 5.036724 7.256987 2.533288 3.862522 0.000000 6.845089 2.802795 4.231221 2.188662 2.788768 1.107022 2.164931 2.836478 3.113230 4.263083 3.521860 2.839466 4.174921 5.162776 5.058297 4.160614 5.175307 6.504744 6.424049 5.145864 7.049696 3.089729 2.704001 1.779820 0.000000 9.044462 2.049709 4.276379 3.493951 3.918439 2.175794 1.104649 4.718339 3.305045 5.295344 2.165562 5.140912 5.831052 5.684522 6.472507 6.478892 7.045628 7.082501 7.732515 7.300410 8.000004 3.803416 4.291700 2.575593 2.408296 0.000000 9.033585 3.426664 5.467656 3.690665 4.641333 2.902935 2.179045 4.826288 4.409887 5.587557 1.105500 5.741136 5.400758 5.508824 6.867373 6.941531 6.661014 6.723713 7.878895 7.319566 7.820215 3.288177 5.413453 2.658049 3.825561 2.498001 0.000000 10.103041 2.627685 4.478238 4.133791 4.487996 3.531761 2.172874 5.565791 3.713983 5.337240 1.102800 6.495792 6.268178 5.069045 6.729910 7.829028 7.640706 6.287008 7.693239 8.308155 7.507322 3.756705 5.329825 3.817303 4.326706 2.497360 1.790522 0.000000 8.662129 2.818367 4.310761 2.893580 3.523911 2.863299 2.204859 4.212998 3.346539 4.128838 1.103934 5.370755 4.675034 3.808661 5.475735 6.615878 6.060406 4.979356 6.349687 6.884776 6.145366 2.187677 4.513373 3.098865 3.902105 3.102598 1.790867 1.785794 0.000000 4.955020 4.597347 5.156948 2.788993 3.187267 2.897087 4.273458 2.188816 4.239799 4.224796 5.461672 1.096636 3.435497 5.473485 4.361522 2.159747 3.921536 6.561889 5.667649 3.412845 6.648250 3.835626 2.549829 3.271658 2.276852 4.680367 5.750390 6.363924 5.507345 0.000000 4.964549 5.510534 5.996463 2.758461 3.742893 3.982381 4.976082 2.176933 5.039456 3.556479 4.953653 3.430178 1.096147 3.804702 3.912924 3.919673 2.168263 4.356530 4.451751 3.416347 4.655142 2.334791 4.297946 3.942406 4.676377 5.945844 5.122072 5.932055 4.212387 4.348408 0.000000 8.543286 3.531226 3.140941 3.298438 2.770309 4.304260 4.060078 4.379373 2.820685 2.183868 3.834506 5.553598 4.647010 1.097709 3.436573 6.687402 5.950087 2.172041 3.918273 6.834389 3.439678 2.735780 3.805562 5.006481 5.043162 5.103361 4.741517 4.128133 2.979360 5.797808 4.113371 0.000000 5.843494 5.227065 4.220925 3.640966 2.757890 4.888795 5.718417 3.369801 3.980822 2.175986 6.514450 3.508753 3.838918 3.433795 1.096786 4.089786 4.380876 3.916300 2.176821 4.476492 3.440482 4.184604 2.364869 5.654312 4.838762 6.559179 7.229641 7.202689 6.027998 3.740783 4.265739 4.345215 0.000000 2.922736 7.041559 7.401565 4.752907 5.271077 5.119509 6.611860 3.461381 6.561391 5.838151 7.618068 2.185150 3.917456 7.076703 5.465887 1.093857 3.445914 7.855651 6.440748 2.176892 7.579721 5.581291 4.634030 5.145374 4.648639 7.031267 7.739873 8.613398 7.523625 2.493606 5.013486 7.616763 4.669488 0.000000 2.926947 7.678400 8.020978 4.743561 5.635158 5.808791 7.093596 3.460128 7.115192 5.387597 7.270459 3.918720 2.185980 5.896369 5.128147 3.446658 1.093664 6.149963 5.415900 2.176532 5.924879 4.688486 5.792413 5.599265 6.192776 7.936071 7.291272 8.308099 6.643984 5.015132 2.505773 6.441963 5.110708 4.345254 0.000000 9.152224 5.984449 5.052284 5.303238 4.735952 6.579734 6.530239 5.905050 5.073646 3.448600 6.187724 7.071860 5.679336 2.175549 3.915332 7.901548 6.672687 1.095871 3.437462 7.707307 2.179766 4.685894 5.567242 7.187625 7.285973 7.590523 6.981002 6.444359 5.201793 7.530122 4.976966 2.496193 5.012108 8.856530 6.835015 0.000000 6.717088 7.120984 5.783781 5.531757 4.733510 6.984452 7.678142 5.212468 5.800966 3.447338 8.132135 5.621901 5.053889 3.916466 2.176617 5.881109 5.336682 3.438594 1.095638 5.735945 2.179385 5.664849 4.705653 7.663039 7.153556 8.642603 8.869391 8.743929 7.390703 6.098486 5.117573 5.013862 2.501941 6.509737 5.614323 4.346120 0.000000 8.364591 7.423339 6.118919 6.175138 5.470182 7.656014 8.004608 6.245840 6.223276 3.940792 8.011112 7.110859 5.860480 3.442724 3.443096 7.585298 6.416943 2.182218 2.180995 7.255286 1.095718 5.864208 5.913232 8.288474 8.134426 9.064722 8.776193 8.450636 7.076324 7.660624 5.431491 4.343538 4.346552 8.414770 6.466847 2.513234 2.514461 0.000000 0.3818199 0.1881092 0.1438094 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= 242 242 244 244 244 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 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= 13530 NPrTT= 68387 LenC2= 12035 LenP2D= 38742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 243 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1304.98680603800 -1304.98826230099 -0.001456262988 -1305.23193008074 -0.243667779750 -1304.48110947435 0.750820606382 -1305.33625473782 -0.855145263469 -1305.40018314806 -0.063928410237 -1305.40444701391 -0.004263865850 -1305.40461025547 -0.000163241557 -1305.40467265233 -0.000062396864 -1305.40467843345 -0.000005781122 -1305.40457591846 0.000102514990 -1305.40457923193 -0.000003313472 -1305.40457755198 0.000001679955 -1305.40457955368 -0.000002001705 -1305.40457962964 -0.000000075951 -1305.40457963112 -0.000000001481 -1305.40457963126 -0.000000000147 -1305.40457963130 -0.000000000040 -1305.40457963 18 1.301193579496e+03 -6.564340646883e+03 2.206226967626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.67181695e-01 -1.03505736e+00 5.83105952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 6 6 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 1 1 -0.045662028 0.007976049 -0.004146183 0.026743717 -0.016026212 -0.011005179 0.021730550 0.014323615 -0.004543803 -0.006803107 -0.006155868 -0.003619127 -0.004241504 0.007292075 0.012460649 -0.002637740 -0.000240963 -0.008025351 -0.012338330 -0.020882955 0.012377828 0.034844378 0.000254713 0.000336444 -0.016934870 0.012193579 0.002878022 0.002557064 -0.026442030 -0.009854933 0.006580584 0.000613740 0.003241951 -0.012200719 0.000321681 -0.008573980 -0.005747148 -0.001505777 0.004642414 0.001900905 0.006095970 0.012994698 -0.000980409 0.005985145 -0.007654027 -0.003744667 0.003228083 -0.011876142 -0.006989632 -0.004307353 0.012696903 -0.000412767 0.002969341 0.009349307 0.000072590 0.008006541 -0.008319283 0.029365794 -0.004641742 0.002740217 -0.002208973 0.012673512 0.004232519 0.002983180 0.003771006 0.006145795 -0.004571257 -0.001906995 -0.006781652 -0.001391595 -0.003308258 0.003471147 -0.002629877 -0.001065143 -0.006230391 0.004873375 -0.002416258 -0.005222290 -0.003919864 -0.004587620 0.002484105 0.004777726 -0.002250645 0.000051431 -0.002739559 0.005793943 0.003761162 0.006963954 0.002112851 -0.003140772 0.003292049 -0.001464838 0.005445879 -0.000602681 -0.008070261 0.002329014 0.001482946 -0.003188210 -0.005894648 -0.004263672 0.002099425 -0.003748078 -0.005378724 -0.000102938 0.002904147 -0.000761688 0.001421854 0.006437256 0.000005878 0.005016957 -0.004290820 -0.001013880 0.006413985 0.001945773 0.045662028 0.009692021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1305.42595189825 -1305.42597995652 -0.000028058275 -1305.42597977054 0.000000185979 -1305.42598010390 -0.000000333351 -1305.42598014322 -0.000000039325 -1305.42598014729 -0.000000004066 -1305.42598014754 -0.000000000256 -1305.42598014755 -0.000000000010 -1305.42598014756 -0.000000000008 -1305.42598015 9 1.299840164929e+03 -6.502307169926e+03 2.176001200596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -100.708084 -18.801364 -18.752459 -10.028746 -9.979500 -9.975713 -9.939286 -9.936680 -9.934158 -9.930852 -9.929586 -9.928060 -9.926047 -9.923477 -9.923011 -9.909903 -9.909420 -9.909116 -9.908777 -9.908164 -9.907145 -9.187097 -7.012838 -6.999150 -6.998796 -0.999772 -0.929756 -0.819527 -0.793206 -0.776473 -0.754016 -0.729207 -0.699863 -0.694445 -0.678020 -0.666310 -0.641171 -0.599401 -0.582754 -0.572655 -0.552100 -0.538310 -0.537118 -0.485786 -0.476384 -0.472880 -0.458388 -0.437248 -0.432957 -0.425599 -0.423645 -0.417706 -0.401418 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0.512749 0.516364 0.530296 0.536616 0.554078 0.569948 0.585227 0.597041 0.604495 0.608348 0.619625 0.620102 0.638632 0.647325 0.663765 0.673750 0.683934 0.697188 0.706730 0.735243 0.739197 0.745009 0.786741 0.789413 0.802989 0.815739 0.834338 0.842583 0.874749 0.884081 0.895413 0.900377 0.918726 0.920891 0.932182 0.949725 0.953006 0.959308 0.976322 0.988204 1.001252 1.019847 1.040768 1.054924 1.064040 1.072388 1.088466 1.105106 1.115558 1.120650 1.138420 1.176224 1.185379 1.201600 1.207684 1.235282 1.264862 1.325221 1.330627 1.371029 1.378261 1.397224 1.431702 1.474025 1.530817 1.660935 1.802008 5.870150 5.901109 5.905518 8.801744 22.276971 22.338892 22.453531 22.486968 22.516518 22.538975 22.559153 22.560956 22.597209 22.616989 22.639235 22.644769 22.678346 22.685487 22.692400 22.718262 22.765149 22.781959 41.501811 41.586710 217.703228 137.016895 29.115398 29.116501 15.956860 15.960161 15.956585 15.955683 15.956573 15.954608 15.954543 15.954651 15.954326 15.954475 15.955942 15.954968 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57.406777 57.410037 57.405612 57.408452 57.399077 57.391870 57.395750 57.390700 57.395313 57.395404 57.387045 57.401567 57.383589 57.384363 105.849375 105.838466 561.919239 1.299840164929D+03 PT9071.500S 2017-07-26T09:00:37.000+02:00 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 C C 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 H H -0.003394 -0.194943 -0.186382 -0.301001 -0.466626 -0.511372 -0.030245 0.607797 0.166926 0.592548 -0.715589 -0.372099 -0.452698 -0.379533 -0.426494 -0.228193 -0.208567 -0.259410 -0.238302 -0.189787 -0.246821 0.243478 0.254797 0.239738 0.241972 0.236546 0.222891 0.251352 0.227194 0.229357 0.245174 0.215239 0.238262 0.253084 0.252626 0.229095 0.230734 0.232644 0.00000 -9.97571 -9.93929 -9.93668 -9.93416 -9.93085 -9.92959 -9.92806 -9.92605 -9.92348 -9.92301 -9.90990 -9.90942 -9.90912 -9.90878 -9.90816 -9.90715 -9.18710 -7.01284 -6.99915 -6.99880 -0.99977 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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 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 -100.70808 -18.80136 -18.75246 -10.02875 -9.97950 -9.97571 -9.93929 -9.93668 -9.93416 -9.93085 -9.92959 -9.92806 -9.92605 -9.92348 -9.92301 -9.90990 -9.90942 -9.90912 -9.90878 -9.90816 -9.90715 -9.18710 -7.01284 -6.99915 -6.99880 -0.99977 -0.92976 -0.81953 -0.79321 -0.77647 -0.75402 -0.72921 -0.69986 -0.69444 -0.67802 -0.66631 -0.64117 -0.59940 -0.58275 -0.57266 -0.55210 -0.53831 -0.53712 -0.48579 -0.47638 -0.47288 -0.45839 -0.43725 -0.43296 -0.42560 -0.42364 -0.41771 -0.40142 -0.39742 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08780 0.92778 1.78304 1.80190 1.80260 0.22886 0.22788 0.22735 0.67230 0.90710 0.92112 0.58891 0.96792 0.95807 1.13241 0.85926 0.95359 0.88477 1.19011 1.00434 1.21796 0.39170 0.15776 0.42936 1.13254 0.85911 0.97894 0.85736 1.18363 1.17607 1.01215 0.31049 0.34810 0.34334 1.17429 0.81392 0.71687 0.66029 0.86194 0.85340 0.91506 0.05551 0.04199 0.20357 1.17430 0.81391 0.72050 0.68496 0.84732 0.88010 0.91235 0.10857 0.08305 0.19719 1.17425 0.81417 0.72169 0.65541 0.87273 0.88251 0.92266 0.09443 0.13246 0.21007 1.17451 0.81401 0.74827 0.56562 0.82919 0.81013 0.88338 0.06386 0.09310 0.05151 1.17439 0.81389 0.75377 0.40806 0.89447 0.78764 0.90151 -0.14134 0.14377 -0.31231 1.17464 0.81389 0.80038 0.27688 0.90322 0.78845 0.73851 0.13570 0.04257 0.15944 1.17439 0.81393 0.75574 0.39033 0.83557 0.87421 0.87231 0.02067 -0.13224 -0.15631 1.17423 0.81434 0.72692 0.68572 0.93622 0.92501 0.85795 0.23390 0.22525 0.11833 1.17436 0.81401 0.74985 0.55452 0.91218 0.78951 0.91728 0.10222 0.23803 0.14278 1.17440 0.81400 0.75380 0.56802 0.90780 0.77816 0.92438 0.09306 0.21844 0.21016 1.17437 0.81400 0.75059 0.55362 0.83146 0.90877 0.87660 0.20012 0.14491 0.12724 1.17439 0.81402 0.75326 0.56232 0.82291 0.89871 0.89168 0.20753 0.07871 0.22636 1.17438 0.81406 0.75173 0.53694 0.90826 0.78619 0.92340 0.01239 0.19792 0.12677 1.17438 0.81407 0.75319 0.52501 0.91969 0.79164 0.90517 0.06188 0.22373 0.03654 1.17441 0.81413 0.75536 0.52860 0.81973 0.89366 0.89142 0.17802 0.00779 0.17568 1.17442 0.81414 0.75560 0.52471 0.82235 0.90505 0.87669 0.19826 0.09913 0.05405 1.17451 0.81398 0.75025 0.65512 0.75418 0.83697 0.93937 -0.03320 0.21658 0.00990 1.17442 0.81417 0.75520 0.53763 0.81378 0.91310 0.87531 0.14553 0.14179 0.07237 0.51796 0.23122 0.50979 0.22768 0.50972 0.25698 0.51420 0.25685 0.51739 0.24953 0.50791 0.27273 0.50733 0.24162 0.51174 0.26726 0.51603 0.25175 0.51471 0.24380 0.51614 0.25704 0.51607 0.25252 0.51168 0.23327 0.51145 0.23230 0.51597 0.25892 0.51592 0.25629 0.51574 0.25488 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 C C 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 H H -0.055454 -0.221278 -0.201743 -0.296857 -0.422238 -0.480375 -0.033594 0.576146 0.166324 0.551409 -0.697857 -0.394733 -0.442215 -0.381679 -0.429893 -0.232045 -0.205307 -0.238809 -0.224404 -0.117683 -0.243299 0.250817 0.262521 0.233295 0.228946 0.233077 0.219353 0.251057 0.220995 0.232223 0.241498 0.226817 0.231410 0.255054 0.256244 0.225104 0.227797 0.229377 0.00000 -8.68407313e-01 -1.01637952e+00 9.02556405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2073 -2.5834 2.2941 4.0998 -163.5632 -117.4910 -120.6332 -7.1406 9.2927 3.3984 -29.6674 16.4048 13.2626 -7.1406 9.2927 3.3984 90.3911 16.7958 20.7384 47.8611 -0.1835 62.3618 27.3819 3.8022 22.3912 -0.0657 -6690.7534 -2707.6070 -934.5216 0.2582 -321.2930 -60.4310 -128.3351 -330.3456 -128.5808 -1515.9278 -1118.0957 -617.6545 -37.8701 -76.1742 38.7730 0 -1305.4259801 6.142E-9 1.405E-5 -22.0569986,12.196586,9.8604126,-5.3088791,6.908883,2.5266151 C01 [X(C18H17Cl1O2)] -0.8684073 -1.0163795 0.9025564 @ -0.000004443 0.000003754 0.000009559 -0.000019875 -0.000009025 0.000015922 0.000001565 0.000004741 -0.000012673 -0.000027289 -0.000008563 -0.000003699 0.000052616 0.000013808 -0.000014470 -0.000008151 -0.000013642 -0.000003243 0.000017792 0.000009200 -0.000014136 0.000010805 0.000025542 0.000064851 -0.000034393 -0.000013619 -0.000002088 -0.000012061 -0.000018242 -0.000003345 0.000002221 0.000002386 0.000001338 -0.000049161 0.000001821 -0.000028206 0.000015121 -0.000021016 -0.000017291 0.000004476 0.000018612 0.000004372 -0.000007402 0.000014946 0.000001191 0.000028553 -0.000012945 -0.000010494 -0.000014974 -0.000000399 -0.000008038 0.000002857 -0.000003011 -0.000005847 0.000007276 -0.000011947 -0.000001295 0.000006542 0.000010324 0.000041600 0.000008147 -0.000005873 -0.000003967 0.000009196 0.000004727 0.000000654 0.000006039 0.000000230 0.000002181 -0.000001150 0.000005844 0.000002826 -0.000008006 0.000001150 0.000001126 -0.000004265 -0.000005329 -0.000004352 -0.000003120 0.000001583 -0.000009948 -0.000002057 -0.000001525 -0.000006823 0.000001298 0.000004437 -0.000004208 0.000004430 0.000000487 0.000007027 0.000002704 0.000004270 0.000004798 0.000004510 -0.000009186 -0.000008970 0.000001823 -0.000000054 0.000000708 -0.000008279 0.000003133 0.000011578 0.000001913 0.000003826 0.000005166 0.000008176 -0.000001140 -0.000008275 0.000002828 0.000001126 0.000001174 0.000003736 -0.000000434 -0.000004701 283.64439999999985 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100079 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.64439999999985 0 1 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1746.inp" -scrdir="/scratch/" chk=000100079-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100079 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 12 12 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 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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| 0.000250 0.000067 0.107104 0.028004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.0398200006 252 584 252 79 79 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 0 283.64439999999985 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.978500 0.000000 9.258882 2.266055 0.000000 6.180176 2.946087 3.792704 0.000000 6.902053 2.560084 2.450620 1.569868 0.000000 6.925083 2.506118 4.135048 1.545929 2.545113 0.000000 8.426028 1.505463 3.666027 2.548720 3.012664 1.536098 0.000000 4.651937 4.398597 4.993928 1.528277 2.557463 2.553752 3.912880 0.000000 8.399518 1.402255 1.245847 2.633661 1.549409 2.903685 2.558356 3.945582 0.000000 6.954216 3.744763 2.924644 2.559455 1.530417 3.894055 4.298659 3.134254 2.535258 0.000000 9.033393 2.464487 4.411837 3.196436 3.837783 2.597894 1.536291 4.554485 3.415492 4.757437 0.000000 4.107295 4.993592 5.512144 2.569009 3.236596 3.087394 4.562200 1.419692 4.546080 3.984878 5.510115 0.000000 4.108667 5.493769 5.978154 2.558437 3.563744 3.706974 4.949913 1.416556 4.990911 3.612727 5.239367 2.433626 0.000000 7.893009 4.065766 3.285781 3.285017 2.561793 4.553055 4.626478 4.059258 3.048239 1.418240 4.644753 5.152433 4.239915 0.000000 6.377705 4.987152 3.900159 3.491851 2.558278 4.880700 5.527743 3.490138 3.702819 1.414947 6.099576 4.030120 3.774535 2.438718 0.000000 2.795274 6.404374 6.805668 3.872049 4.521925 4.427102 5.933650 2.468504 5.902919 5.009581 6.808375 1.411742 2.823619 6.164377 4.733568 0.000000 2.796338 6.807015 7.193828 3.866646 4.765733 4.885026 6.240993 2.468383 6.257085 4.717939 6.590301 2.825078 1.413234 5.418890 4.517672 2.457988 0.000000 8.277504 5.450514 4.428304 4.535385 3.861335 5.895595 6.016380 5.039973 4.396286 2.458305 5.908629 6.119115 4.906457 1.411156 2.819519 6.935025 5.883271 0.000000 6.844784 6.171933 4.904816 4.689343 3.861238 6.154497 6.737397 4.594402 4.876256 2.458511 7.113062 5.208985 4.510115 2.820848 1.413474 5.699438 5.063765 2.443417 0.000000 1.824920 7.170986 7.531128 4.355256 5.133661 5.152545 6.633149 2.827019 6.619797 5.298626 7.250609 2.426360 2.425538 6.257194 4.932288 1.408340 1.406906 6.813660 5.619356 0.000000 7.797217 6.369707 5.129307 5.120766 4.374514 6.588236 6.948063 5.268578 5.161337 2.845083 7.035806 6.146774 5.027890 2.449445 2.448879 6.735848 5.724012 1.414899 1.412916 6.531211 0.000000 6.595964 3.231033 4.115343 1.106628 2.175509 2.167589 2.749591 2.140382 3.014888 2.678300 2.817483 3.445589 2.594545 2.908825 3.763579 4.606264 4.004921 4.083343 4.732889 4.803615 4.867294 0.000000 6.579353 3.100441 2.777925 2.176027 1.110025 2.893893 3.582300 2.677096 2.110405 2.148184 4.675852 2.836863 3.848930 3.438628 2.617044 4.060795 4.831217 4.600699 4.025074 4.894731 4.838457 3.064526 0.000000 6.729105 3.454073 5.211767 2.188069 3.513760 1.105881 2.165214 2.766612 3.972098 4.723154 2.791525 3.289501 3.679577 5.288142 5.652330 4.442885 4.742801 6.560788 6.859882 5.036724 7.256986 2.533288 3.862522 0.000000 6.845088 2.802796 4.231222 2.188662 2.788768 1.107021 2.164932 2.836478 3.113231 4.263082 3.521859 2.839466 4.174921 5.162775 5.058297 4.160614 5.175306 6.504744 6.424049 5.145864 7.049695 3.089729 2.704001 1.779820 0.000000 9.044462 2.049709 4.276380 3.493951 3.918439 2.175794 1.104649 4.718339 3.305045 5.295344 2.165561 5.140912 5.831052 5.684522 6.472507 6.478892 7.045628 7.082501 7.732515 7.300410 8.000003 3.803416 4.291699 2.575594 2.408296 0.000000 9.033585 3.426664 5.467657 3.690665 4.641332 2.902935 2.179046 4.826289 4.409887 5.587557 1.105501 5.741136 5.400758 5.508824 6.867373 6.941531 6.661014 6.723713 7.878895 7.319566 7.820214 3.288177 5.413453 2.658049 3.825561 2.498001 0.000000 10.103041 2.627685 4.478238 4.133790 4.487995 3.531762 2.172875 5.565791 3.713983 5.337240 1.102800 6.495792 6.268178 5.069044 6.729909 7.829028 7.640706 6.287007 7.693238 8.308155 7.507321 3.756705 5.329825 3.817303 4.326707 2.497361 1.790522 0.000000 8.662128 2.818368 4.310762 2.893580 3.523910 2.863300 2.204859 4.212998 3.346539 4.128837 1.103934 5.370755 4.675034 3.808660 5.475734 6.615878 6.060406 4.979356 6.349687 6.884776 6.145365 2.187677 4.513372 3.098865 3.902104 3.102598 1.790868 1.785794 0.000000 4.955019 4.597348 5.156949 2.788994 3.187268 2.897087 4.273458 2.188817 4.239800 4.224796 5.461672 1.096636 3.435497 5.473485 4.361522 2.159747 3.921536 6.561889 5.667649 3.412845 6.648250 3.835627 2.549830 3.271658 2.276852 4.680367 5.750390 6.363925 5.507345 0.000000 4.964549 5.510534 5.996463 2.758460 3.742893 3.982381 4.976082 2.176933 5.039456 3.556479 4.953652 3.430178 1.096147 3.804702 3.912924 3.919674 2.168264 4.356530 4.451752 3.416348 4.655142 2.334790 4.297946 3.942405 4.676377 5.945844 5.122071 5.932054 4.212386 4.348409 0.000000 8.543285 3.531226 3.140941 3.298438 2.770309 4.304260 4.060078 4.379373 2.820685 2.183867 3.834506 5.553597 4.647010 1.097708 3.436573 6.687403 5.950087 2.172041 3.918273 6.834390 3.439677 2.735780 3.805562 5.006481 5.043162 5.103361 4.741518 4.128133 2.979359 5.797808 4.113370 0.000000 5.843493 5.227065 4.220925 3.640966 2.757891 4.888794 5.718417 3.369801 3.980822 2.175986 6.514450 3.508752 3.838918 3.433795 1.096786 4.089787 4.380876 3.916300 2.176821 4.476492 3.440483 4.184604 2.364869 5.654311 4.838761 6.559179 7.229641 7.202689 6.027997 3.740783 4.265738 4.345215 0.000000 2.922735 7.041559 7.401565 4.752907 5.271077 5.119508 6.611859 3.461380 6.561391 5.838151 7.618067 2.185150 3.917456 7.076702 5.465886 1.093857 3.445913 7.855651 6.440747 2.176892 7.579721 5.581290 4.634030 5.145373 4.648638 7.031267 7.739872 8.613398 7.523624 2.493605 5.013486 7.616763 4.669487 0.000000 2.926947 7.678401 8.020979 4.743561 5.635159 5.808792 7.093597 3.460128 7.115193 5.387597 7.270459 3.918721 2.185980 5.896369 5.128148 3.446658 1.093665 6.149964 5.415900 2.176533 5.924880 4.688486 5.792414 5.599264 6.192776 7.936071 7.291272 8.308099 6.643984 5.015133 2.505774 6.441963 5.110708 4.345254 0.000000 9.152224 5.984449 5.052283 5.303238 4.735952 6.579734 6.530238 5.905050 5.073646 3.448600 6.187724 7.071859 5.679336 2.175549 3.915332 7.901548 6.672687 1.095870 3.437462 7.707307 2.179765 4.685893 5.567241 7.187625 7.285973 7.590523 6.981002 6.444358 5.201792 7.530123 4.976966 2.496193 5.012108 8.856529 6.835015 0.000000 6.717087 7.120984 5.783780 5.531757 4.733510 6.984452 7.678141 5.212468 5.800966 3.447339 8.132134 5.621900 5.053888 3.916466 2.176617 5.881110 5.336682 3.438594 1.095638 5.735946 2.179385 5.664849 4.705653 7.663039 7.153556 8.642603 8.869390 8.743928 7.390703 6.098486 5.117573 5.013862 2.501941 6.509736 5.614323 4.346120 0.000000 8.364591 7.423339 6.118919 6.175138 5.470183 7.656014 8.004608 6.245840 6.223276 3.940792 8.011112 7.110858 5.860480 3.442725 3.443096 7.585299 6.416944 2.182218 2.180995 7.255286 1.095718 5.864208 5.913231 8.288474 8.134426 9.064722 8.776194 8.450636 7.076323 7.660624 5.431492 4.343538 4.346552 8.414770 6.466848 2.513233 2.514461 0.000000 C18H17ClO2 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 0 283.64439999999985 AuxInfo=1/0/N:11,21,18,19,14,15,12,13,16,17,6,7,8,10,20,4,5,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.3,20.1/rA:38ClOO1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2s3s5;s5;s7;s8;s8;s10;s10;s12;s13;s14;s15;s1s16s17;s18s19;s4;s5;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3818199 0.1881092 0.1438094 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= 13530 NPrTT= 68387 LenC2= 12035 LenP2D= 38742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1305.04196344198 -1304.99292755857 0.049035883406 -1305.23706192351 -0.244134364939 -1304.56426992484 0.672791998667 -1305.37527391961 -0.811003994770 -1305.41993689239 -0.044662972773 -1305.42545006134 -0.005513168955 -1305.42568677013 -0.000236708789 -1305.42574362073 -0.000056850595 -1305.42575045966 -0.000006838931 -1305.42595197377 -0.000201514110 -1305.42595562875 -0.000003654977 -1305.42595484531 0.000000783431 -1305.42595576342 -0.000000918105 -1305.42595580687 -0.000000043452 -1305.42595580885 -0.000000001981 -1305.42595580895 -0.000000000103 -1305.42595580897 -0.000000000016 -1305.42595581 18 1.299840402722e+03 -6.502307288835e+03 2.176001110303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.75D+02 7.16D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.08D+02 2.85D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.86D-01 1.26D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 5.64D-04 3.46D-03. 80 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.04D-07 2.41D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.27D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.24D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.422 -15.110 198.574 17.709 12.328 158.783 409.915 -34.510 346.932 45.758 40.142 327.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5564S 2017-07-26T09:24:26.000+02:00 -100.70808 -18.80136 -18.75246 -10.02875 -9.97949 -9.97571 -9.93929 -9.93668 -9.93416 -9.93085 -9.92959 -9.92807 -9.92605 -9.92347 -9.92301 -9.90990 -9.90942 -9.90911 -9.90877 -9.90816 -9.90714 -9.18709 -7.01283 -6.99914 -6.99879 -0.99977 -0.92976 -0.81953 -0.79320 -0.77647 -0.75401 -0.72921 -0.69986 -0.69445 -0.67802 -0.66631 -0.64117 -0.59940 -0.58276 -0.57266 -0.55210 -0.53831 -0.53712 -0.48578 -0.47638 -0.47287 -0.45839 -0.43725 -0.43296 -0.42560 -0.42365 -0.41771 -0.40142 -0.39742 -0.39335 -0.38646 -0.38189 -0.37601 -0.37101 -0.36093 -0.36037 -0.34882 -0.33977 -0.33479 -0.33175 -0.32886 -0.31780 -0.31089 -0.30637 -0.30133 -0.29244 -0.27980 -0.27398 -0.25015 -0.24861 -0.23076 -0.22670 -0.22350 -0.21745 -0.06198 -0.05615 -0.04825 -0.04290 -0.03874 -0.02052 0.03895 0.06010 0.06311 0.07295 0.07806 0.08127 0.08816 0.09985 0.10791 0.11239 0.12300 0.12799 0.13057 0.13519 0.13690 0.14128 0.14574 0.14800 0.15107 0.16140 0.16776 0.17092 0.17407 0.18065 0.19118 0.19899 0.20527 0.21247 0.21671 0.22755 0.23199 0.23690 0.24770 0.25944 0.26491 0.26885 0.27649 0.28056 0.28512 0.29210 0.29813 0.30209 0.30509 0.30880 0.31859 0.31917 0.33171 0.33867 0.34096 0.34384 0.35062 0.36011 0.36242 0.36581 0.37010 0.37295 0.37955 0.38602 0.39276 0.39677 0.40065 0.40657 0.41425 0.41677 0.42220 0.43093 0.43461 0.44066 0.44253 0.45801 0.46915 0.47148 0.48239 0.48509 0.50600 0.51274 0.51637 0.53028 0.53661 0.55407 0.56994 0.58522 0.59702 0.60449 0.60836 0.61963 0.62010 0.63860 0.64730 0.66370 0.67373 0.68395 0.69717 0.70671 0.73526 0.73919 0.74501 0.78672 0.78941 0.80298 0.81565 0.83434 0.84258 0.87475 0.88409 0.89542 0.90037 0.91872 0.92088 0.93218 0.94975 0.95301 0.95932 0.97633 0.98821 1.00123 1.01986 1.04077 1.05490 1.06404 1.07239 1.08848 1.10511 1.11557 1.12066 1.13843 1.17623 1.18540 1.20161 1.20769 1.23527 1.26487 1.32521 1.33062 1.37102 1.37827 1.39722 1.43171 1.47403 1.53082 1.66092 1.80198 5.87016 5.90109 5.90552 8.80175 22.27697 22.33889 22.45353 22.48697 22.51652 22.53897 22.55915 22.56095 22.59721 22.61699 22.63924 22.64477 22.67835 22.68548 22.69240 22.71826 22.76514 22.78196 41.50181 41.58671 217.70324 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 C C 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 H H -0.055480 -0.221266 -0.201650 -0.296934 -0.422245 -0.480186 -0.033461 0.576226 0.166000 0.551611 -0.697794 -0.394760 -0.442285 -0.381767 -0.429900 -0.232101 -0.205373 -0.238783 -0.224490 -0.117606 -0.243273 0.250814 0.262560 0.233255 0.228904 0.233076 0.219313 0.251027 0.220975 0.232223 0.241511 0.226833 0.231370 0.255088 0.256279 0.225094 0.227848 0.229349 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 Cl O O C C C C C C C C C C C C C C C C C C -0.055480 -0.221266 -0.201650 -0.046120 -0.159685 -0.018027 0.199615 0.576226 0.166000 0.551611 -0.006480 -0.162537 -0.200774 -0.154934 -0.198530 0.022987 0.050906 -0.013689 0.003357 -0.117606 -0.013923 0.00000 -6.93041206e-01 -8.67849685e-01 1.16975679e+00 2.38421711e+02 -1.51103368e+01 1.98574305e+02 1.77094346e+01 1.23280098e+01 1.58782879e+02 -9.4731 -8.5537 -1.1406 -0.0018 -0.0017 -0.0015 11.8010 22.4254 30.2127 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 10.5891 22.0759 30.1506 44.0281 59.9871 71.9494 95.5276 148.2749 151.5104 175.3154 200.0743 219.6895 261.3118 269.3059 307.2008 336.5422 358.0485 394.5184 401.4204 408.0430 409.7932 438.4418 449.4512 500.0205 519.5653 543.0386 566.3727 606.3066 616.3561 628.8545 644.0181 693.0112 702.3463 719.1861 755.4867 793.3004 806.9787 825.1588 831.0759 848.0604 855.3724 875.0289 900.1091 919.2762 935.1798 948.3531 964.3701 972.6267 982.4614 991.4046 994.9209 999.4208 1012.9502 1028.9380 1074.4689 1079.3413 1089.8537 1095.4855 1108.0706 1123.8081 1145.6429 1172.7609 1185.2391 1187.4348 1191.6491 1206.4409 1212.9764 1250.7282 1259.6553 1270.3998 1297.3656 1316.4855 1332.3618 1333.6463 1339.7777 1363.7953 1381.6588 1382.5755 1391.7023 1405.6267 1440.7841 1453.8965 1464.9704 1478.1671 1481.4195 1483.9473 1586.5877 1594.4727 1600.3808 1614.1412 1643.6395 2975.9284 2989.2769 2993.0141 3008.0719 3037.7942 3056.3721 3088.0057 3102.8253 3112.2653 3120.8827 3125.5168 3133.2517 3134.1468 3145.8737 3163.7681 3167.5412 3172.3762 5.4094 4.0038 4.7815 4.9718 6.3205 4.8466 4.9622 5.6064 4.1207 4.4663 4.0047 1.2713 5.0083 5.4858 4.5123 2.7048 5.0963 3.3324 2.7937 2.8952 5.9100 5.5320 5.2775 3.9930 3.6323 3.8059 3.8884 4.1142 6.2235 6.5640 5.8574 4.1711 1.7001 3.4970 2.2003 3.8756 2.6209 1.5325 1.4397 1.3074 3.5399 2.6772 2.1503 1.5625 3.9031 1.3844 1.3839 1.4091 1.8289 4.1471 1.4703 3.9661 2.0526 2.1554 2.7185 1.7911 2.0231 2.7787 2.0941 2.2076 1.8061 1.0597 1.2030 1.3448 1.1244 2.0614 1.8866 1.4400 1.9353 1.4407 1.3485 1.3173 1.3170 1.2996 1.5422 1.4895 5.0089 7.3313 1.2666 2.0295 2.1768 1.0875 1.0608 2.3452 1.0652 2.2951 7.1050 6.1079 6.3009 6.1838 12.8052 1.0809 1.0532 1.0465 1.0818 1.0874 1.1013 1.0987 1.0996 1.0880 1.0868 1.0892 1.0907 1.0900 1.0956 1.1015 1.0950 1.0958 0.0004 0.0011 0.0026 0.0057 0.0134 0.0148 0.0267 0.0726 0.0557 0.0809 0.0945 0.0362 0.2015 0.2344 0.2509 0.1805 0.3849 0.3056 0.2652 0.2840 0.5847 0.6266 0.6281 0.5882 0.5777 0.6613 0.7349 0.8911 1.3930 1.5294 1.4314 1.1803 0.4941 1.0657 0.7399 1.4370 1.0056 0.6148 0.5859 0.5540 1.5260 1.2078 1.0265 0.7780 2.0112 0.7336 0.7583 0.7854 1.0401 2.4016 0.8575 2.3340 1.2409 1.3445 1.8491 1.2294 1.4158 1.9647 1.5149 1.6427 1.3966 0.8587 0.9957 1.1172 0.9407 1.7678 1.6355 1.3272 1.8093 1.3699 1.3373 1.3451 1.3775 1.3619 1.6310 1.6322 5.6337 8.2567 1.4454 2.3625 2.6623 1.3544 1.3414 3.0192 1.3773 2.9777 10.5376 9.1491 9.5083 9.4927 20.3821 5.6403 5.5447 5.5235 5.7675 5.9122 6.0611 6.1727 6.2374 6.2089 6.2368 6.2691 6.3085 6.3082 6.3885 6.4957 6.4732 6.4978 2.1373 0.2229 0.2459 1.6413 0.1580 1.3037 1.3870 1.5867 1.3909 0.0482 0.5948 0.2559 1.8919 1.0686 0.1853 0.9381 5.2894 1.6441 0.1796 0.2632 7.9813 4.6903 3.5054 24.9808 2.8959 17.5332 19.4570 4.8572 0.8400 1.9142 1.9589 8.1480 49.9324 2.7817 60.4589 6.8326 12.9361 12.1896 14.2242 0.4094 1.8964 40.4937 0.1636 6.2280 31.7414 0.0580 0.5347 0.2407 4.3044 1.3047 0.1524 41.0519 55.5193 2.8555 37.5356 30.8206 108.5363 27.6258 149.0270 48.5692 15.7620 0.0993 0.3651 1.4911 0.1338 2.7543 0.2284 13.0215 15.5103 21.5894 15.6561 1.8432 7.7307 7.2388 6.3664 1.1297 0.4252 0.1410 32.5640 2.9874 8.2276 5.4290 6.3867 75.9738 14.2606 14.2807 0.7302 1.7517 7.4474 2.9313 259.3008 3.2182 12.6852 9.6702 22.7510 27.4856 21.9524 45.8992 26.8840 10.2424 5.1466 12.3688 10.4995 9.5424 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