Gaussian 09 GINC-KIMIK2028 CBGUSER 000248847 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.0786999999998 0 1 AuxInfo=1/0/N:21,20,18,19,15,16,13,14,10,11,8,17,12,7,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,20.1,21.1/rA:41ClClO1O1NNCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s5;s5;s8;s1s10;s2s11;s12;s12;s4s6;s15;s16;s18s19;s17;s7;s8;s8;s10;s10;s11;s11;s6;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24085.inp" -scrdir="/scratch/" chk=000248847.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248847 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 35 35 16 16 14 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 13 14 9 17 9 10 11 7 17 29 8 9 22 12 23 24 13 25 26 14 27 28 15 16 30 31 32 33 18 34 19 35 21 20 36 20 37 38 39 40 41 1.7885 1.7889 1.2215 1.2222 1.3977 1.4812 1.4878 1.4751 1.3997 1.0161 1.5409 1.5489 1.1277 1.5042 1.1113 1.1132 1.5311 1.1168 1.1152 1.5313 1.1126 1.1203 1.4026 1.4036 1.1175 1.1046 1.1086 1.1045 1.398 1.0879 1.397 1.0879 1.4985 1.3979 1.089 1.399 1.0894 1.0881 1.0987 1.1038 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 9 9 10 7 7 17 6 6 6 8 8 9 7 7 7 12 12 23 3 3 5 5 5 5 13 13 25 5 5 5 14 14 27 8 8 15 1 1 1 10 10 30 2 2 2 11 11 32 12 12 18 12 12 19 4 4 6 15 15 20 16 16 20 18 18 19 17 17 17 39 39 40 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 11 11 17 29 29 8 9 22 9 22 22 12 23 24 23 24 24 5 7 7 13 25 26 25 26 26 14 27 28 27 28 28 15 16 16 10 30 31 30 31 31 11 32 33 32 33 33 18 34 34 19 35 35 6 21 21 20 36 36 20 37 37 19 38 38 39 40 41 40 41 41 124.7094 118.362 116.8177 120.7905 116.5578 122.6241 111.7463 106.7783 108.3146 107.9329 109.8887 112.179 111.9807 109.3686 109.8169 109.7807 111.0173 104.6113 119.6303 121.4355 118.9282 111.3117 109.0987 110.1629 110.3434 110.1073 105.6608 109.9691 110.005 109.2659 111.1403 109.5999 106.7941 120.0811 120.232 119.686 107.549 107.9601 108.1637 112.5974 112.7475 107.6425 107.9425 108.0417 107.9355 111.4614 112.7719 108.5241 120.0195 120.2615 119.7186 120.0144 120.2854 119.6998 120.2357 124.4899 115.2741 120.2437 119.8001 119.9562 120.2485 119.8071 119.9443 119.7876 120.1439 120.0685 112.6199 109.897 112.296 106.9856 107.8899 106.8509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 17 29 29 29 7 7 29 29 6 6 6 9 9 9 22 22 22 6 6 8 8 22 22 7 7 23 23 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 8 8 16 16 8 8 15 15 12 12 34 34 12 12 35 35 4 4 4 6 6 6 15 15 36 36 16 16 37 37 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 3 7 3 7 13 25 26 13 25 26 14 27 28 14 27 28 8 9 22 8 9 22 4 21 4 21 12 23 24 12 23 24 12 23 24 3 5 3 5 3 5 15 16 15 16 15 16 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 39 40 41 39 40 41 19 38 19 38 18 38 18 38 179.363 0.2414 -4.5967 176.2818 86.1202 -151.8755 -36.3155 -89.9755 32.0287 147.5887 90.3792 -146.8928 -29.9578 -93.2677 29.4603 146.3953 -139.6391 102.5536 -18.452 42.2233 -75.584 163.4104 -2.1787 178.0332 175.8433 -3.9448 60.9476 -177.1324 -62.8707 178.0604 -60.0195 54.2421 -59.3224 62.5976 176.8593 53.8772 -127.0177 -66.4081 112.697 172.3893 -8.5056 -111.4248 68.9191 126.8914 -52.7646 11.7179 -167.9382 171.9568 -69.2323 52.8054 50.6766 169.4876 -68.4747 -65.5755 53.2354 175.2731 173.3611 -68.143 54.2187 51.3048 169.8007 -67.8376 -66.504 51.9919 174.3536 -179.6184 0.1421 0.0396 179.8 179.7738 -0.4616 0.1164 179.881 -0.1439 179.8159 -179.9056 0.0542 -0.1692 179.7657 -179.9351 -0.0002 -119.483 -0.3149 118.4756 60.2949 179.463 -61.7465 0.0916 -179.9241 -179.868 0.1162 0.0652 -179.9191 -179.8697 0.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 13040 LenP2D= 40244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00160 0.00265 0.00321 0.00378 0.00429 0.00515 0.00628 0.00706 0.00857 0.01250 0.01506 0.01934 0.02051 0.02081 0.02092 0.02105 0.02109 0.02113 0.02116 0.02120 0.02570 0.03558 0.03832 0.03987 0.04366 0.04408 0.04569 0.04874 0.05260 0.05315 0.05472 0.05484 0.05550 0.05818 0.05980 0.06777 0.07334 0.07679 0.09068 0.09374 0.09442 0.12517 0.12865 0.13112 0.13388 0.15341 0.15843 0.15941 0.15980 0.15998 0.16000 0.16002 0.16014 0.16040 0.16069 0.16330 0.16533 0.17294 0.17912 0.18577 0.21220 0.21782 0.21971 0.21993 0.22021 0.22295 0.22690 0.23297 0.23690 0.24106 0.24701 0.25059 0.25981 0.26308 0.26802 0.27140 0.27983 0.28285 0.29467 0.29891 0.30719 0.31564 0.31811 0.31898 0.32164 0.32228 0.32292 0.32339 0.32543 0.32767 0.33149 0.33190 0.33264 0.33495 0.33740 0.33989 0.34168 0.34844 0.34899 0.35007 0.35053 0.35222 0.35555 0.35696 0.41613 0.41704 0.43342 0.44826 0.45248 0.45648 0.45802 0.45979 0.49125 0.54132 0.58183 0.94167 RFO step: Lambda=-7.89738233D-09. 1 2 0.00059715 0.00000018 0.00000015 0.00000002 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 R41 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 A71 A72 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 3.57344 3.56651 2.40494 2.40612 2.62770 2.80372 2.80819 2.77350 2.61551 1.92996 2.94479 2.92947 2.07989 2.87584 2.09450 2.09094 2.91093 2.08776 2.08392 2.90377 2.08542 2.08302 2.67833 2.68140 2.08102 2.07962 2.07591 2.07995 2.67231 2.07384 2.66772 2.07447 2.87606 2.67066 2.07085 2.67380 2.07054 2.07042 2.08473 2.08457 2.08590 2.18307 2.04869 2.05122 2.12402 2.05226 2.09453 1.94349 1.89949 1.84347 1.89765 1.92503 1.95476 1.97731 1.87532 1.88819 1.92525 1.93335 1.85968 2.12068 2.07905 2.08336 1.94824 1.88886 1.93615 1.91197 1.91849 1.85757 1.92682 1.90047 1.90191 1.92516 1.90680 1.90236 2.10776 2.10621 2.06921 1.88275 1.85936 1.84533 1.96991 1.95801 1.94028 1.90206 1.85262 1.84426 1.94561 1.96779 1.94447 2.10921 2.08459 2.08934 2.10887 2.09065 2.08366 2.12568 2.13261 2.02483 2.09556 2.09271 2.09491 2.09653 2.09210 2.09456 2.08699 2.09860 2.09759 1.97894 1.90538 1.90096 1.90467 1.89822 1.87275 3.10735 -0.01938 -0.05708 3.09937 1.53610 -2.64172 -0.60999 -1.58262 0.52274 2.55447 1.47561 -2.69166 -0.61857 -1.68706 0.42886 2.50195 -2.51322 1.67837 -0.42337 0.79686 -1.29474 2.88671 0.01939 -3.13503 2.98849 -0.16593 1.03243 -3.11972 -1.11816 3.12511 -1.02703 0.97453 -1.00837 1.12267 3.12423 0.88262 -2.27347 -1.23720 1.88990 2.91424 -0.24186 -1.94444 1.19544 2.23579 -0.90751 0.18106 -2.96223 3.07166 -1.16215 1.04623 0.97985 3.02923 -1.04557 -1.05540 0.99397 -3.08083 3.07780 -1.16632 1.03589 0.97662 3.01568 -1.06528 -1.11415 0.92491 3.12713 3.13659 -0.01420 -0.00333 3.12907 -3.13625 0.00838 0.00367 -3.13488 0.00046 3.13868 -3.13191 0.00631 -0.00113 -3.14103 3.13743 -0.00246 -3.09059 -0.96316 1.07660 0.06388 2.19131 -2.05211 0.00214 3.14041 -3.13608 0.00220 -0.00180 -3.14008 3.13809 -0.00019 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00005 0.00001 0.00003 -0.00008 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00003 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-0.00006 0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00006 0.00002 0.00001 -0.00010 0.00000 0.00004 -0.00008 -0.00005 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00001 0.00003 -0.00009 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00008 -0.00002 0.00000 -0.00007 -0.00013 0.00015 0.00008 0.00010 0.00000 0.00005 -0.00011 -0.00021 -0.00017 0.00040 0.00039 0.00045 0.00060 0.00059 0.00064 0.00057 0.00054 0.00055 0.00114 0.00110 0.00111 -0.00006 0.00018 -0.00065 -0.00041 0.00028 0.00023 0.00027 0.00023 0.00019 0.00023 0.00032 0.00028 0.00031 -0.00006 0.00001 -0.00009 -0.00003 -0.00014 -0.00007 0.00044 0.00042 0.00046 0.00044 0.00045 0.00043 -0.00009 -0.00006 -0.00011 -0.00004 -0.00001 -0.00006 -0.00002 0.00000 -0.00004 -0.00017 -0.00014 -0.00020 -0.00018 -0.00015 -0.00021 -0.00021 -0.00018 -0.00025 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00038 0.00048 0.00045 0.00014 0.00024 0.00021 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 3.57339 3.56648 2.40498 2.40610 2.62764 2.80373 2.80817 2.77355 2.61553 1.92997 2.94474 2.92945 2.07989 2.87585 2.09451 2.09094 2.91096 2.08776 2.08394 2.90379 2.08541 2.08303 2.67832 2.68141 2.08102 2.07963 2.07592 2.07996 2.67231 2.07384 2.66773 2.07447 2.87607 2.67066 2.07085 2.67380 2.07054 2.07042 2.08473 2.08455 2.08593 2.18300 2.04874 2.05124 2.12403 2.05216 2.09453 1.94353 1.89940 1.84342 1.89771 1.92501 1.95481 1.97728 1.87533 1.88820 1.92522 1.93336 1.85970 2.12069 2.07901 2.08339 1.94827 1.88886 1.93618 1.91188 1.91849 1.85760 1.92683 1.90049 1.90188 1.92514 1.90677 1.90241 2.10779 2.10618 2.06921 1.88275 1.85936 1.84536 1.96995 1.95798 1.94024 1.90208 1.85264 1.84428 1.94560 1.96779 1.94443 2.10921 2.08460 2.08934 2.10887 2.09064 2.08367 2.12573 2.13256 2.02482 2.09557 2.09271 2.09491 2.09652 2.09210 2.09456 2.08699 2.09860 2.09759 1.97894 1.90538 1.90090 1.90475 1.89820 1.87275 3.10728 -0.01951 -0.05693 3.09946 1.53620 -2.64172 -0.60994 -1.58274 0.52253 2.55430 1.47601 -2.69126 -0.61813 -1.68646 0.42945 2.50259 -2.51265 1.67890 -0.42283 0.79800 -1.29364 2.88782 0.01933 -3.13485 2.98784 -0.16633 1.03271 -3.11948 -1.11789 3.12535 -1.02684 0.97475 -1.00805 1.12295 3.12454 0.88257 -2.27346 -1.23728 1.88987 2.91410 -0.24193 -1.94400 1.19586 2.23625 -0.90706 0.18151 -2.96180 3.07157 -1.16222 1.04612 0.97982 3.02922 -1.04563 -1.05543 0.99397 -3.08087 3.07763 -1.16646 1.03569 0.97644 3.01553 -1.06550 -1.11436 0.92473 3.12688 3.13657 -0.01422 -0.00333 3.12906 -3.13623 0.00840 0.00367 -3.13488 0.00046 3.13867 -3.13191 0.00630 -0.00114 -3.14104 3.13743 -0.00247 -3.09021 -0.96267 1.07705 0.06402 2.19156 -2.05190 0.00214 3.14042 -3.13607 0.00221 -0.00180 -3.14008 3.13809 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002211 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.586260e-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 R41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 13 14 9 17 9 10 11 7 17 29 8 9 22 12 23 24 13 25 26 14 27 28 15 16 30 31 32 33 18 34 19 35 21 20 36 20 37 38 39 40 41 1.891 1.8873 1.2726 1.2733 1.3905 1.4837 1.486 1.4677 1.3841 1.0213 1.5583 1.5502 1.1006 1.5218 1.1084 1.1065 1.5404 1.1048 1.1028 1.5366 1.1036 1.1023 1.4173 1.4189 1.1012 1.1005 1.0985 1.1007 1.4141 1.0974 1.4117 1.0978 1.5219 1.4133 1.0958 1.4149 1.0957 1.0956 1.1032 1.1031 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 9 9 10 7 7 17 6 6 6 8 8 9 7 7 7 12 12 23 3 3 5 5 5 5 13 13 25 5 5 5 14 14 27 8 8 15 1 1 1 10 10 30 2 2 2 11 11 32 12 12 18 12 12 19 4 4 6 15 15 20 16 16 20 18 18 19 17 17 17 39 39 40 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 11 11 17 29 29 8 9 22 9 22 22 12 23 24 23 24 24 5 7 7 13 25 26 25 26 26 14 27 28 27 28 28 15 16 16 10 30 31 30 31 31 11 32 33 32 33 33 18 34 34 19 35 35 6 21 21 20 36 36 20 37 37 19 38 38 39 40 41 40 41 41 125.0805 117.381 117.5262 121.6975 117.5858 120.0077 111.3538 108.8326 105.623 108.7275 110.2961 111.9998 113.2914 107.4477 108.1853 110.3085 110.7729 106.5517 121.5061 119.121 119.3675 111.626 108.224 110.933 109.5479 109.9212 106.4309 110.3988 108.889 108.9712 110.3035 109.2514 108.9972 120.7659 120.6771 118.557 107.8738 106.5334 105.7295 112.8674 112.1858 111.1697 108.9798 106.1471 105.6684 111.4752 112.7459 111.4101 120.8488 119.4385 119.7106 120.8292 119.7856 119.3851 121.7925 122.1893 116.014 120.0669 119.9033 120.0295 120.1221 119.8684 120.0094 119.5757 120.2412 120.1829 113.3851 109.1705 108.9168 109.1296 108.76 107.3004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 17 29 29 29 7 7 29 29 6 6 6 9 9 9 22 22 22 6 6 8 8 22 22 7 7 23 23 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 8 8 16 16 8 8 15 15 12 12 34 34 12 12 35 35 4 4 4 6 6 6 15 15 36 36 16 16 37 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 3 7 3 7 13 25 26 13 25 26 14 27 28 14 27 28 8 9 22 8 9 22 4 21 4 21 12 23 24 12 23 24 12 23 24 3 5 3 5 3 5 15 16 15 16 15 16 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 39 40 41 39 40 41 19 38 19 38 18 38 18 178.038 -1.1106 -3.2703 177.5811 88.0123 -151.3593 -34.9497 -90.6777 29.9508 146.3604 84.5462 -154.2207 -35.4416 -96.6611 24.572 143.3511 -143.9969 96.1633 -24.2575 45.6568 -74.1829 165.3962 1.1108 -179.6239 171.2278 -9.5069 59.1539 -178.7465 -64.0656 179.0558 -58.8446 55.8364 -57.7754 64.3243 179.0052 50.5706 -130.2603 -70.8861 108.283 166.9735 -13.8574 -111.4085 68.4939 128.1014 -51.9962 10.3742 -169.7234 175.993 -66.5865 59.9447 56.1415 173.562 -59.9068 -60.4702 56.9502 -176.5186 176.345 -66.8254 59.3524 55.9562 172.7859 -61.0363 -63.8361 52.9936 179.1713 179.7133 -0.8133 -0.191 179.2823 -179.6942 0.4799 0.2103 -179.6156 0.0265 179.8332 -179.4454 0.3613 -0.065 -179.9678 179.7616 -0.1411 -177.0778 -55.1848 61.6847 3.6601 125.553 -117.5774 0.1223 179.9325 -179.6841 0.126 -0.1033 -179.9135 179.7993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,20,18,19,15,16,13,14,10,11,8,17,12,7,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,20.1,21.1/rA:41ClClO1O1NNCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s5;s5;s8;s1s10;s2s11;s12;s12;s4s6;s15;s16;s18s19;s17;s7;s8;s8;s10;s10;s11;s11;s6;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.840220 0.000000 6.088938 4.719092 0.000000 4.228602 7.879532 4.419651 0.000000 4.034546 4.036147 2.265785 3.984383 0.000000 5.659681 7.247455 2.857786 2.275009 3.549387 0.000000 4.931422 6.343344 2.421754 2.778587 2.539123 1.475078 0.000000 6.022817 6.838433 3.015042 4.117058 3.509521 2.496882 1.540886 0.000000 4.963144 4.876512 1.221516 3.591478 1.397679 2.427796 1.548945 2.498666 0.000000 2.682254 4.820327 3.645507 3.834834 1.481212 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6.543438 8.349657 4.483762 4.491746 4.831454 3.020456 2.572878 1.521827 3.908561 4.967875 6.177008 0.000000 1.890983 5.930344 4.488914 3.267963 2.501733 4.336547 3.594308 4.834522 3.370158 1.540400 3.365895 5.666569 0.000000 5.938111 1.887317 3.268572 6.436301 2.482187 5.667366 4.611752 5.010734 3.215966 3.402131 1.536608 6.493508 4.584288 0.000000 7.889517 9.307522 5.159755 5.308785 5.977149 3.591530 3.605701 2.555654 4.871774 6.287151 7.239703 1.417309 6.938442 7.509831 0.000000 6.005635 8.985302 5.471525 4.553513 5.267817 3.781933 3.232326 2.555926 4.637613 4.991489 6.706777 1.418936 5.531350 7.099114 2.438208 0.000000 5.521095 7.997045 3.856896 1.273264 4.168585 1.384068 2.490863 3.726782 3.342945 4.488532 5.314622 4.001933 4.166999 6.455737 4.561318 4.411392 0.000000 8.647470 10.678695 6.534219 6.054355 7.228319 4.663338 4.805098 3.858839 6.180048 7.375481 8.551299 2.462514 7.902734 8.858055 1.414125 2.820921 5.380045 0.000000 6.965205 10.396018 6.781411 5.400813 6.649938 4.809835 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5.583098 4.989356 2.653385 3.464711 4.135499 4.062965 4.633021 4.875145 5.087292 3.092537 1.775249 0.000000 2.904710 4.548936 4.396745 5.003973 2.108804 5.228830 4.009299 4.726367 3.376424 1.104795 2.602187 5.807936 2.175373 3.154304 7.150751 5.778047 5.587678 8.242392 7.079261 8.215052 7.057282 3.601974 4.165529 5.366227 0.000000 2.950796 5.747810 3.990788 3.931797 2.141598 3.994153 2.697529 3.310788 2.756770 1.102763 3.410838 4.166047 2.178647 4.015267 5.548482 4.027982 4.432121 6.552942 5.321831 6.461763 5.953245 2.079354 2.855372 4.171018 1.768018 0.000000 4.492072 2.933619 3.775593 5.452035 2.118473 5.486468 4.623441 5.590408 3.331801 2.591963 1.103558 6.943297 3.100589 2.180786 8.087389 7.305223 5.813392 9.346787 8.674854 9.610471 7.041341 4.642910 5.286747 5.852497 2.378070 3.628038 0.000000 5.686240 2.991621 2.440989 5.191528 2.118573 4.670689 4.092782 5.042407 2.585275 3.379301 1.102289 6.481135 3.943021 2.166364 7.397261 7.161871 5.166713 8.735811 8.534542 9.243963 6.189897 4.508051 4.997349 5.003866 3.625954 4.232394 1.795783 0.000000 6.791282 7.514535 2.833915 3.229198 4.171662 1.021289 2.141336 2.716518 2.864731 4.962444 5.194736 3.216351 5.255536 5.948375 3.419080 4.248179 2.091061 4.540783 5.193381 5.319640 2.613896 2.967164 3.741662 2.581361 5.981569 4.813843 6.020859 4.944283 0.000000 2.444121 6.648448 4.377914 2.194052 2.854042 3.592876 3.147312 4.522230 3.276717 2.214482 3.922871 5.185018 1.101231 5.213546 6.365107 5.057572 3.197412 7.257816 6.138339 7.162163 4.539952 2.396109 4.657280 5.289085 3.111143 2.540028 3.862550 4.291622 4.561091 0.000000 2.432119 5.579751 4.714719 3.811511 2.792248 4.929583 4.325710 5.646942 3.787238 2.205484 3.181098 6.596696 1.100490 4.530841 7.818639 6.570338 4.676399 8.838690 7.751392 8.812006 5.918513 3.809439 5.562901 6.270342 2.543011 3.107924 2.647325 3.625897 5.774443 1.816340 0.000000 6.654246 2.433495 2.793134 6.557658 2.810677 5.403797 4.413660 4.581435 3.057202 3.949988 2.191775 6.088145 5.201515 1.098526 6.957401 6.874629 6.367944 8.340281 8.268896 8.923446 7.513665 4.990761 4.157791 4.344963 3.911973 4.375929 3.099331 2.479423 5.513038 5.662567 5.264733 0.000000 5.633016 2.428057 3.989451 6.741375 2.771283 6.081541 4.846490 5.086140 3.666256 3.244368 2.209181 6.481983 4.574368 1.100664 7.597158 6.921766 6.876804 8.885373 8.311602 9.203978 8.214037 5.046467 4.387173 5.216644 2.732148 3.707039 2.565846 3.103904 6.458031 5.322028 4.654054 1.816858 0.000000 8.484516 9.091269 4.842629 5.675150 6.065626 3.645229 3.799229 2.757738 4.832273 6.620015 7.186712 2.177622 7.336853 7.383773 1.097430 3.433940 4.750583 2.177708 3.917506 3.441506 5.189609 4.479211 3.592275 2.396458 7.476369 6.008125 8.122157 7.215414 3.179497 6.784061 8.121472 6.706360 7.591718 0.000000 5.035118 8.499824 5.422379 4.349590 4.756279 3.974259 3.147305 2.763746 4.406856 4.221497 6.201916 2.183120 4.751957 6.626346 3.436344 1.097763 4.489875 3.918637 2.172278 3.439734 5.733205 2.580606 2.716716 3.824464 4.931519 3.191206 6.676329 6.783182 4.630913 4.406124 5.828585 6.558785 6.343854 4.345610 0.000000 9.701331 11.453057 7.203955 6.866306 8.125296 5.377787 5.680855 4.732988 6.995083 8.373669 9.396670 3.451935 8.894595 9.674164 2.178476 3.916750 6.076837 1.095845 3.438759 2.179045 6.251605 6.009904 5.445668 4.744456 9.253022 7.588901 10.237809 9.501188 5.088530 8.215638 9.797032 9.079569 9.758551 2.504363 5.014468 0.000000 6.885232 10.981640 7.599685 5.815687 7.193830 5.602143 5.261625 4.730609 6.701913 6.634951 8.659558 3.451014 6.912596 9.101509 3.915787 2.175783 5.872469 3.438210 1.095683 2.180193 6.708375 4.760464 4.905460 5.597458 7.343994 5.621236 9.126102 9.170464 6.098035 6.389252 7.993855 8.963562 8.814697 5.013172 2.496016 4.346333 0.000000 9.051621 12.263063 8.318855 6.931039 8.581988 6.169651 6.245101 5.466384 7.736387 8.387523 10.007510 3.944566 8.730221 10.389621 3.443589 3.442701 6.555474 2.181129 2.182003 1.095621 6.942444 6.124615 5.944365 5.950597 9.207832 7.446778 10.661165 10.319031 6.287401 8.062655 9.751882 10.015798 10.268857 4.347510 4.343594 2.513463 2.513748 0.000000 7.716240 9.214452 4.709089 3.365322 5.862102 2.578246 4.045445 4.844361 4.751744 6.497194 6.792713 4.925832 6.285479 7.811838 4.848054 5.656781 2.205940 5.512602 6.235926 6.173211 1.103194 4.481704 5.887885 4.817151 7.575524 6.454860 7.438068 6.365643 2.278172 5.349957 6.658200 7.491202 8.404729 4.681808 6.085759 5.836239 7.011465 6.911282 0.000000 6.988651 9.115668 5.127064 2.744269 5.759603 3.216537 4.505613 5.711587 4.983456 6.227774 6.581127 5.956115 5.621113 7.851209 6.207940 6.429228 2.153086 6.879354 7.078604 7.289592 1.103108 4.649463 6.614222 5.886221 7.275541 6.390724 6.987922 6.132586 3.386046 4.644667 5.799571 7.764691 8.457930 6.202652 6.589836 7.345856 7.674019 8.016469 1.797633 0.000000 7.128870 10.066427 5.777593 2.779906 6.317022 3.166134 4.467606 5.380450 5.442370 6.559865 7.418511 5.163737 6.041431 8.575116 5.260356 5.448786 2.150343 5.629478 5.805203 5.892368 1.103812 4.469329 6.347912 5.694597 7.658057 6.424098 7.881928 7.167316 3.385334 4.972415 6.504002 8.429436 9.022413 5.453300 5.770038 6.065473 6.351808 6.492286 1.794069 1.777484 0.000000 0.2920689 0.1309385 0.1165185 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= 247 247 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 12997 LenP2D= 39997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.06D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1762.02084130687 -1761.94442625124 0.076415055636 -1762.26565410852 -0.321227857284 -1762.29390945461 -0.028255346094 -1762.41119975076 -0.117290296150 -1762.41471985690 -0.003520106139 -1762.41512810527 -0.000408248363 -1762.41540238292 -0.000274277652 -1762.41541450464 -0.000012121720 -1762.41547270986 -0.000058205220 -1762.41547238413 0.000000325728 -1762.41547311633 -0.000000732201 -1762.41547336028 -0.000000243951 -1762.41547342083 -0.000000060552 -1762.41547342402 -0.000000003189 -1762.41547342419 -0.000000000163 -1762.41547342415 0.000000000038 -1762.41547342417 -0.000000000019 -1762.41547342 18 1.756520508670e+03 -8.035971848983e+03 2.573839332331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31770530e+00 -1.93843260e-01 -6.58263674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 8 8 7 7 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 1 1 1 -0.000642425 0.020374191 0.033216520 0.036525877 -0.000829299 -0.009148166 0.007522412 -0.037978974 -0.059444312 0.017574239 0.025985718 0.060375933 0.001987853 0.002460790 0.007841792 -0.003508648 0.007834617 0.008402410 0.007110262 0.000289280 0.008719917 0.003235005 0.004195478 -0.010247784 -0.000226160 0.036342983 0.053394988 -0.001790018 0.005366048 -0.008069447 -0.006225978 -0.010957233 0.000623096 0.007952460 -0.000127252 -0.005570276 -0.006003157 -0.026744664 -0.018338890 -0.029178929 0.004835548 -0.000838685 -0.000188859 -0.001894454 -0.002074785 0.001244230 0.001032996 0.002244051 -0.011926004 -0.013238460 -0.061283014 -0.008346678 -0.005381391 -0.006191284 -0.002130871 0.006227099 0.009478915 -0.009827358 0.000863573 0.002147183 -0.007158620 -0.016476927 0.007511689 -0.000778191 -0.011457484 -0.014663705 0.001456417 -0.001962744 0.003140104 -0.000241513 -0.001252981 0.004669335 -0.003589109 -0.005949929 -0.000566738 0.006490095 -0.002779986 0.001921343 -0.004152794 0.003426732 -0.002831387 -0.002467561 0.009839180 0.002990330 -0.001187802 -0.004812425 -0.002207108 0.007060836 0.007439147 -0.002296076 0.001004952 0.003634638 -0.002113014 0.001512153 -0.001356437 0.005400700 0.000241579 -0.002411103 0.001814273 0.002636023 -0.002638884 -0.004855341 0.004568489 0.003002577 0.003035832 -0.003597179 -0.001986447 -0.002552968 -0.001407327 0.002460332 0.003377505 -0.004992152 0.000567495 0.001111024 0.002887948 -0.000669557 -0.004238028 0.001374384 0.002776390 -0.000558839 -0.002817882 0.001951819 -0.003327092 0.061283014 0.014382699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.43562970236 -1762.43563729136 -0.000007589004 -1762.43563705597 0.000000235389 -1762.43563732231 -0.000000266339 -1762.43563732564 -0.000000003333 -1762.43563732618 -0.000000000534 -1762.43563732629 -0.000000000115 -1762.43563732627 0.000000000020 -1762.43563733 8 1.755661991926e+03 -7.985445251674e+03 2.548990509197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692892 -100.689722 -18.751670 -18.741046 -14.061502 -14.039590 -10.016938 -10.013055 -9.967960 -9.967527 -9.964261 -9.957770 -9.955974 -9.927481 -9.925722 -9.915895 -9.915378 -9.915343 -9.914481 -9.914422 -9.909301 -9.171518 -9.168343 -6.997310 -6.994016 -6.983703 -6.983387 -6.980624 -6.980259 -0.968910 -0.953803 -0.880441 -0.858811 -0.788304 -0.780782 -0.771258 -0.737153 -0.700999 -0.692278 -0.683441 -0.676780 -0.657886 -0.610174 -0.586789 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2.935969 2.929996 2.994224 2.795169 2.747405 2.762453 2.833956 2.685726 2.654123 2.843114 2.701710 2.803306 2.729979 2.631271 2.753234 2.746033 2.748415 2.894073 2.821256 3.012701 2.925006 2.985805 3.081721 3.112135 3.815327 3.575135 5.060899 5.217742 16.525960 16.525163 16.521972 16.527448 16.561777 16.560651 34.760374 34.770338 57.408060 57.406930 57.407727 57.408273 57.408123 57.408073 57.406100 57.379368 57.386814 57.400431 57.385881 57.394706 57.394291 57.386212 57.381732 80.071670 80.074290 105.845983 105.841744 561.710200 561.731256 1.755661991925D+03 PT16592.700S 2018-01-26T20:47:10.000+01:00 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 39 40 41 Cl Cl O O N N 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 H H H -0.010903 -0.009956 -0.233781 -0.263294 -0.144191 -0.393346 -0.141218 -0.672689 0.215901 -0.373772 -0.332404 0.570414 -0.655967 -0.619668 -0.459758 -0.386205 0.271576 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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 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97394 1.01236 1.08187 0.92627 1.80279 1.79411 1.79052 0.22777 0.22838 0.22870 0.91896 0.80906 0.76275 0.97372 0.80595 0.75139 0.74383 1.22404 0.97400 1.01225 1.08241 0.92837 1.78291 1.80263 1.80183 0.22925 0.22773 0.22785 0.66685 0.91737 0.90659 0.58560 0.97534 0.96576 1.13251 0.85918 0.97090 0.86320 1.29419 1.05090 1.03337 0.43749 0.34831 0.27986 1.13249 0.85924 0.96749 0.86794 1.06639 1.22604 1.09400 0.38613 0.41306 0.28678 1.15924 0.83103 0.82152 0.70959 0.95130 1.09201 1.02135 0.05921 0.28728 0.19834 1.15918 0.83109 0.82701 0.71552 1.14287 0.98034 0.98404 0.44040 0.17942 0.12192 1.17431 0.81399 0.72846 0.62513 0.85240 0.79766 0.95967 0.03976 0.02293 0.14060 1.17425 0.81408 0.71913 0.72669 0.87299 0.90663 0.89947 0.09777 0.25986 0.18070 1.17455 0.81394 0.78788 0.27342 0.89667 0.76577 0.81267 0.05466 0.12815 0.06709 1.17434 0.81422 0.73620 0.63268 0.97193 0.86962 0.79196 0.21194 0.14135 0.03311 1.17433 0.81423 0.73716 0.61675 0.77013 0.95131 0.91497 0.08137 0.16300 0.10532 1.17441 0.81397 0.75645 0.38503 0.89474 0.81039 0.87231 -0.16857 0.04439 -0.14312 1.17446 0.81404 0.73230 0.80187 0.99714 0.84690 0.74176 0.29659 0.13203 0.06631 1.17447 0.81410 0.73568 0.76904 0.70526 0.94231 0.93542 0.10045 0.20590 0.20025 1.17440 0.81404 0.75230 0.55814 0.91744 0.81066 0.88104 0.07204 0.24923 0.21539 1.17438 0.81404 0.75139 0.55225 0.92740 0.81364 0.87332 0.11669 0.21191 0.14434 1.17459 0.81419 0.79750 0.22420 0.75260 0.88081 0.83355 0.13014 0.06753 0.05197 1.17442 0.81414 0.75597 0.52065 0.92427 0.80412 0.87390 0.06706 0.18801 0.10143 1.17442 0.81414 0.75609 0.52624 0.91448 0.80677 0.88134 -0.01443 0.20839 0.16571 1.17442 0.81417 0.75547 0.53514 0.93743 0.80119 0.86331 0.13287 0.16543 0.06050 1.17419 0.81433 0.72690 0.71322 0.92743 0.87594 0.93676 0.22138 0.16130 0.21857 0.51344 0.21294 0.51047 0.26454 0.51058 0.23976 0.51190 0.23877 0.51437 0.24157 0.51295 0.24981 0.50660 0.21521 0.49159 0.19131 0.49909 0.14508 0.51057 0.23005 0.50836 0.18691 0.51106 0.23080 0.51659 0.25238 0.51614 0.25937 0.51595 0.25650 0.51572 0.25499 0.51556 0.25303 0.51031 0.27303 0.50376 0.24231 0.50304 0.23882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O N N 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 H H H -0.056417 -0.054604 -0.269892 -0.299553 -0.130845 -0.381772 -0.154904 -0.651569 0.225185 -0.377352 -0.328571 0.560006 -0.603392 -0.582864 -0.444692 -0.379360 0.272922 -0.223967 -0.233143 -0.239943 -0.770030 0.273621 0.224990 0.249658 0.249328 0.244059 0.237240 0.278182 0.317108 0.355825 0.259384 0.304731 0.258144 0.231031 0.224491 0.227544 0.229298 0.231405 0.216659 0.253923 0.258138 0.00000 -1.29989940e+00 -1.38398388e-02 -7.02198422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3040 -0.0352 -1.7848 3.7554 -143.7533 -132.3399 -158.4249 4.0881 9.4835 0.9825 1.0861 12.4995 -13.5856 4.0881 9.4835 0.9825 -341.5445 -91.5109 -94.6789 -69.1205 -33.3709 41.1961 -105.5213 -25.4432 -7.4547 -26.5536 -8697.0540 -1715.6972 -2990.1746 -394.6359 311.4596 -154.0362 -23.2452 -44.2672 -33.3672 -1723.4962 -1958.0213 -802.2024 65.5802 -49.1111 -93.7739 0 -1762.4356373 5.332E-9 7.76E-6 0.8074761,9.2930625,-10.1005386,3.0393653,7.0507856,0.7304441 C01 [X(C15H20Cl2N2O2)] -1.2998994 -0.0138398 -0.7021984 @ -0.000005317 -0.000003783 0.000001333 0.000000651 0.000008005 0.000005484 0.000002777 -0.000005185 -0.000004879 0.000003487 -0.000024268 -0.000009803 0.000005103 -0.000002563 -0.000011322 -0.000006542 -0.000007504 0.000001364 0.000004311 0.000001883 0.000002041 0.000006491 0.000004399 -0.000004742 0.000001854 0.000015279 0.000017266 -0.000008186 -0.000001326 0.000000259 -0.000000213 -0.000000138 0.000012876 -0.000000580 -0.000002489 -0.000005537 -0.000002756 0.000006615 0.000010408 0.000008335 0.000003759 0.000003657 0.000007170 -0.000005760 -0.000002567 0.000000859 0.000003247 0.000002240 -0.000026553 0.000023979 0.000003278 -0.000003823 -0.000002989 -0.000002875 -0.000003144 -0.000001891 0.000000624 -0.000004411 -0.000003710 -0.000004755 0.000041720 -0.000013060 -0.000024971 -0.000002246 -0.000001709 -0.000003826 0.000000571 0.000000658 0.000005899 0.000000601 0.000000839 -0.000001135 -0.000001744 -0.000002412 0.000006971 -0.000006278 0.000004218 0.000002731 -0.000002367 0.000003806 0.000001452 -0.000000207 0.000004271 -0.000000891 0.000014672 -0.000004234 -0.000007552 0.000002361 -0.000001431 0.000003351 -0.000002387 -0.000000849 0.000000783 0.000000753 0.000006342 0.000004748 -0.000003123 0.000005158 0.000005126 0.000002154 0.000001460 -0.000003674 -0.000001990 -0.000002486 -0.000001127 0.000001324 -0.000002635 -0.000005957 -0.000003393 -0.000004286 -0.000001662 -0.000001442 -0.000005256 -0.000004903 -0.000004051 0.000003035 0.000000021 -0.000004618 0.000003950 0.000004154 -0.000009821 -0.000000943 0.000006113 311.0786999999998 AuxInfo=1/0/N:21,20,18,19,15,16,13,14,10,11,8,17,12,7,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,20.1,21.1/rA:41ClClO1O1NNCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s5;s5;s8;s1s10;s2s11;s12;s12;s4s6;s15;s16;s18s19;s17;s7;s8;s8;s10;s10;s11;s11;s6;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000248847 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0786999999998 0 1 AuxInfo=1/0/N:21,20,18,19,15,16,13,14,10,11,8,17,12,7,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,20.1,21.1/rA:41ClClO1O1NNCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s5;s5;s8;s1s10;s2s11;s12;s12;s4s6;s15;s16;s18s19;s17;s7;s8;s8;s10;s10;s11;s11;s6;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32008.inp" -scrdir="/scratch/" chk=000248847-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248847 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 35 35 16 16 14 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000052 0.107115 0.027009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.041971e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.3570837578 266 608 266 87 87 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,20,18,19,15,16,13,14,10,11,8,17,12,7,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,20.1,21.1/rA:41ClClO1O1NNCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s5;s5;s8;s1s10;s2s11;s12;s12;s4s6;s15;s16;s18s19;s17;s7;s8;s8;s10;s10;s11;s11;s6;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.201806 0.000000 6.257645 4.713568 0.000000 4.427076 7.958024 4.386844 0.000000 4.148437 4.148132 2.324379 3.996027 0.000000 5.806518 7.305332 2.861996 2.322443 3.591074 0.000000 5.002740 6.391684 2.437820 2.831036 2.539872 1.467672 0.000000 6.000170 6.849480 3.076969 4.206422 3.497852 2.499596 1.558314 0.000000 5.061020 4.907889 1.272640 3.582898 1.390519 2.454811 1.550210 2.526403 0.000000 2.781491 4.989162 3.707134 3.936148 1.483664 4.163146 3.006679 3.918847 2.550725 0.000000 4.952883 2.794555 2.749891 5.175786 1.486029 4.775233 3.893746 4.747555 2.458146 2.539178 0.000000 6.543438 8.349657 4.483762 4.491746 4.831455 3.020456 2.572878 1.521827 3.908562 4.967876 6.177009 0.000000 1.890983 5.930344 4.488915 3.267963 2.501734 4.336548 3.594309 4.834523 3.370158 1.540400 3.365895 5.666570 0.000000 5.938111 1.887317 3.268573 6.436301 2.482186 5.667366 4.611752 5.010735 3.215967 3.402131 1.536609 6.493508 4.584288 0.000000 7.889517 9.307522 5.159755 5.308785 5.977150 3.591530 3.605701 2.555654 4.871774 6.287152 7.239703 1.417309 6.938442 7.509832 0.000000 6.005635 8.985302 5.471526 4.553513 5.267818 3.781934 3.232327 2.555926 4.637614 4.991490 6.706778 1.418937 5.531351 7.099115 2.438208 0.000000 5.521095 7.997045 3.856895 1.273264 4.168586 1.384068 2.490862 3.726782 3.342945 4.488532 5.314622 4.001933 4.167000 6.455737 4.561317 4.411392 0.000000 8.647469 10.678695 6.534219 6.054354 7.228319 4.663338 4.805098 3.858839 6.180048 7.375482 8.551299 2.462513 7.902734 8.858055 1.414125 2.820920 5.380044 0.000000 6.965205 10.396018 6.781411 5.400812 6.649938 4.809836 4.528696 3.856866 5.994404 6.302463 8.101600 2.461581 6.696009 8.509458 2.820115 1.411698 5.251397 2.444008 0.000000 8.243192 11.173993 7.241681 6.097184 7.520421 5.186619 5.185051 4.370764 6.659465 7.385562 8.933654 2.848946 7.800393 9.303476 2.449404 2.449422 5.688629 1.413250 1.414913 0.000000 6.868383 9.109233 4.817870 2.449931 5.531371 2.465709 3.848879 4.886559 4.607252 5.967899 6.528891 4.968434 5.544526 7.683993 5.147933 5.463364 1.521945 5.779008 6.060857 6.207931 0.000000 4.072173 6.762733 3.339769 2.386261 2.664888 2.058034 1.100629 2.197630 2.211975 2.553927 4.136355 2.818071 2.906655 4.975175 4.036611 2.960524 2.537895 5.037930 4.220687 5.116302 4.030790 0.000000 5.733901 6.384692 3.389832 4.830949 3.309553 3.428900 2.166228 1.108362 2.715043 3.560685 4.493519 2.171468 4.729787 4.519731 3.324265 2.815485 4.571063 4.528858 4.166714 4.869407 5.852000 2.530152 0.000000 6.915379 6.720396 2.760430 4.841359 3.863823 2.767807 2.174599 1.106480 2.700678 4.610790 4.881259 2.175930 5.583099 4.989357 2.653385 3.464711 4.135499 4.062965 4.633021 4.875145 5.087293 3.092537 1.775249 0.000000 2.904710 4.548936 4.396746 5.003973 2.108804 5.228830 4.009299 4.726367 3.376424 1.104795 2.602187 5.807937 2.175373 3.154304 7.150751 5.778048 5.587679 8.242392 7.079261 8.215053 7.057283 3.601975 4.165529 5.366227 0.000000 2.950795 5.747810 3.990789 3.931797 2.141598 3.994153 2.697529 3.310788 2.756770 1.102763 3.410838 4.166048 2.178647 4.015267 5.548482 4.027983 4.432120 6.552942 5.321832 6.461763 5.953245 2.079354 2.855372 4.171019 1.768018 0.000000 4.492072 2.933618 3.775594 5.452036 2.118473 5.486468 4.623441 5.590408 3.331801 2.591964 1.103559 6.943299 3.100589 2.180786 8.087390 7.305224 5.813393 9.346787 8.674855 9.610472 7.041342 4.642911 5.286747 5.852497 2.378071 3.628039 0.000000 5.686241 2.991621 2.440989 5.191528 2.118573 4.670689 4.092782 5.042407 2.585275 3.379301 1.102289 6.481136 3.943021 2.166365 7.397262 7.161872 5.166713 8.735811 8.534542 9.243963 6.189897 4.508052 4.997349 5.003866 3.625954 4.232394 1.795784 0.000000 6.791282 7.514535 2.833915 3.229198 4.171663 1.021289 2.141336 2.716518 2.864732 4.962445 5.194736 3.216351 5.255536 5.948375 3.419080 4.248179 2.091061 4.540782 5.193380 5.319640 2.613896 2.967164 3.741662 2.581362 5.981570 4.813843 6.020860 4.944283 0.000000 2.444121 6.648447 4.377914 2.194052 2.854043 3.592876 3.147312 4.522230 3.276716 2.214482 3.922871 5.185018 1.101231 5.213546 6.365106 5.057572 3.197412 7.257815 6.138339 7.162163 4.539953 2.396109 4.657279 5.289085 3.111143 2.540027 3.862550 4.291623 4.561090 0.000000 2.432119 5.579750 4.714719 3.811510 2.792247 4.929582 4.325709 5.646942 3.787237 2.205483 3.181097 6.596696 1.100490 4.530840 7.818639 6.570338 4.676399 8.838689 7.751392 8.812006 5.918513 3.809439 5.562901 6.270342 2.543010 3.107924 2.647325 3.625897 5.774443 1.816340 0.000000 6.654247 2.433495 2.793134 6.557657 2.810677 5.403796 4.413659 4.581435 3.057201 3.949988 2.191775 6.088145 5.201515 1.098527 6.957401 6.874630 6.367943 8.340281 8.268896 8.923446 7.513665 4.990761 4.157791 4.344963 3.911973 4.375929 3.099332 2.479423 5.513038 5.662566 5.264732 0.000000 5.633016 2.428057 3.989451 6.741375 2.771282 6.081540 4.846490 5.086140 3.666256 3.244368 2.209182 6.481983 4.574368 1.100664 7.597158 6.921766 6.876803 8.885373 8.311602 9.203978 8.214037 5.046467 4.387173 5.216643 2.732147 3.707039 2.565846 3.103904 6.458031 5.322028 4.654054 1.816857 0.000000 8.484517 9.091270 4.842629 5.675150 6.065626 3.645229 3.799230 2.757739 4.832274 6.620016 7.186713 2.177622 7.336854 7.383774 1.097431 3.433941 4.750583 2.177708 3.917505 3.441506 5.189609 4.479211 3.592275 2.396458 7.476370 6.008125 8.122158 7.215414 3.179497 6.784061 8.121472 6.706360 7.591718 0.000000 5.035117 8.499823 5.422379 4.349590 4.756279 3.974259 3.147305 2.763745 4.406855 4.221497 6.201915 2.183120 4.751956 6.626345 3.436344 1.097764 4.489874 3.918637 2.172279 3.439735 5.733205 2.580605 2.716716 3.824464 4.931519 3.191206 6.676329 6.783182 4.630912 4.406123 5.828584 6.558784 6.343854 4.345610 0.000000 9.701331 11.453057 7.203955 6.866306 8.125297 5.377788 5.680856 4.732988 6.995084 8.373670 9.396670 3.451935 8.894596 9.674165 2.178476 3.916750 6.076837 1.095846 3.438759 2.179046 6.251606 6.009905 5.445669 4.744457 9.253022 7.588902 10.237810 9.501189 5.088530 8.215639 9.797032 9.079569 9.758551 2.504363 5.014469 0.000000 6.885231 10.981640 7.599685 5.815687 7.193830 5.602143 5.261626 4.730609 6.701913 6.634951 8.659558 3.451014 6.912596 9.101509 3.915787 2.175783 5.872469 3.438210 1.095684 2.180193 6.708376 4.760464 4.905460 5.597458 7.343994 5.621237 9.126102 9.170465 6.098035 6.389252 7.993854 8.963562 8.814697 5.013173 2.496016 4.346334 0.000000 9.051620 12.263062 8.318855 6.931039 8.581988 6.169650 6.245100 5.466383 7.736387 8.387523 10.007510 3.944565 8.730221 10.389621 3.443588 3.442701 6.555474 2.181128 2.182002 1.095620 6.942444 6.124614 5.944365 5.950596 9.207832 7.446777 10.661165 10.319030 6.287400 8.062654 9.751881 10.015797 10.268856 4.347509 4.343594 2.513463 2.513748 0.000000 7.716240 9.214451 4.709089 3.365322 5.862102 2.578246 4.045444 4.844361 4.751744 6.497194 6.792713 4.925831 6.285480 7.811838 4.848053 5.656781 2.205941 5.512602 6.235925 6.173211 1.103194 4.481704 5.887884 4.817151 7.575524 6.454860 7.438068 6.365643 2.278172 5.349957 6.658200 7.491201 8.404728 4.681808 6.085758 5.836239 7.011465 6.911281 0.000000 6.988651 9.115668 5.127064 2.744269 5.759603 3.216538 4.505613 5.711588 4.983456 6.227774 6.581127 5.956115 5.621114 7.851209 6.207940 6.429228 2.153086 6.879354 7.078604 7.289592 1.103109 4.649463 6.614221 5.886221 7.275541 6.390723 6.987922 6.132586 3.386046 4.644666 5.799570 7.764691 8.457929 6.202652 6.589835 7.345856 7.674019 8.016469 1.797633 0.000000 7.128870 10.066427 5.777593 2.779906 6.317022 3.166135 4.467606 5.380450 5.442371 6.559865 7.418511 5.163737 6.041431 8.575116 5.260355 5.448786 2.150343 5.629478 5.805202 5.892367 1.103813 4.469329 6.347911 5.694598 7.658058 6.424097 7.881928 7.167317 3.385334 4.972415 6.504002 8.429436 9.022412 5.453300 5.770037 6.065473 6.351808 6.492286 1.794070 1.777484 0.000000 C15H20Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:21,20,18,19,15,16,13,14,10,11,8,17,12,7,9,1,2,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,15.3,20.1,21.1/rA:41ClClO1O1NNCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s5s7;s5;s5;s8;s1s10;s2s11;s12;s12;s4s6;s15;s16;s18s19;s17;s7;s8;s8;s10;s10;s11;s11;s6;s13;s13;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2920689 0.1309385 0.1165185 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= 15225 NPrTT= 75190 LenC2= 12997 LenP2D= 39997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.06D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1762.03838940693 -1761.85010116833 0.188288238602 -1762.26297470522 -0.412873536888 -1762.32544308271 -0.062468377494 -1762.42885837467 -0.103415291956 -1762.43421525959 -0.005356884923 -1762.43525462753 -0.001039367936 -1762.43555915786 -0.000304530333 -1762.43557929656 -0.000020138698 -1762.43560427149 -0.000024974930 -1762.43560197318 0.000002298310 -1762.43560516128 -0.000003188105 -1762.43560504760 0.000000113682 -1762.43560524117 -0.000000193575 -1762.43560524604 -0.000000004863 -1762.43560524635 -0.000000000317 -1762.43560524645 -0.000000000093 -1762.43560524650 -0.000000000047 -1762.43560525 18 1.755662150433e+03 -7.985445749586e+03 2.548990910149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062414. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.19D+02 6.88D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.35D+02 2.22D+00. 123 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.03D-01 6.01D-02. 123 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.34D-04 8.99D-04. 84 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.37D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.33D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 7.13D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.83D-15 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.517 -2.104 193.724 -2.787 -24.243 155.075 375.195 3.846 383.209 -5.093 -84.275 256.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4209.100S 2018-01-26T21:04:48.000+01:00 -100.69288 -100.68971 -18.75166 -18.74104 -14.06149 -14.03959 -10.01693 -10.01305 -9.96796 -9.96752 -9.96426 -9.95776 -9.95597 -9.92748 -9.92572 -9.91590 -9.91539 -9.91535 -9.91448 -9.91442 -9.90931 -9.17151 -9.16834 -6.99730 -6.99401 -6.98369 -6.98338 -6.98062 -6.98025 -0.96890 -0.95380 -0.88043 -0.85881 -0.78831 -0.78078 -0.77125 -0.73715 -0.70100 -0.69228 -0.68344 -0.67678 -0.65789 -0.61017 -0.58679 -0.58428 -0.55836 -0.54733 -0.53698 -0.51488 -0.49454 -0.47049 -0.46246 -0.45102 -0.43904 -0.43224 -0.42852 -0.42078 -0.41499 -0.41084 -0.40280 -0.38961 -0.38235 -0.38136 -0.37998 -0.36987 -0.36507 -0.36404 -0.35721 -0.35233 -0.34374 -0.34249 -0.33989 -0.33244 -0.32272 -0.31963 -0.30788 -0.30653 -0.26318 -0.26009 -0.25710 -0.25422 -0.23988 -0.23528 -0.23028 -0.22779 -0.22039 -0.21166 -0.05713 -0.04799 -0.04469 -0.03901 -0.03281 -0.01798 0.04973 0.05190 0.06597 0.07587 0.08079 0.08303 0.09004 0.09728 0.09967 0.10291 0.10936 0.11360 0.11792 0.12572 0.13068 0.13632 0.14340 0.14764 0.15222 0.15413 0.15651 0.16186 0.16851 0.17021 0.17523 0.18539 0.18813 0.19096 0.19885 0.20764 0.21279 0.21851 0.22808 0.23567 0.24591 0.25070 0.25724 0.25987 0.26051 0.26800 0.27437 0.27736 0.28998 0.29622 0.29940 0.30908 0.31193 0.31743 0.32679 0.33378 0.34397 0.34797 0.35362 0.35998 0.36614 0.36857 0.37596 0.38351 0.38871 0.38988 0.39576 0.39806 0.40505 0.40834 0.41130 0.42339 0.43095 0.44597 0.45828 0.46462 0.47474 0.48752 0.49654 0.50149 0.51400 0.52299 0.53477 0.54721 0.56386 0.58827 0.59322 0.60477 0.61385 0.61927 0.64144 0.64853 0.64917 0.65794 0.68280 0.69312 0.70597 0.70933 0.72018 0.72509 0.73317 0.75013 0.76200 0.77871 0.78981 0.81545 0.81985 0.82908 0.83477 0.86308 0.87113 0.88688 0.90082 0.90584 0.90993 0.91624 0.92599 0.93527 0.95429 0.96106 0.97509 0.99721 1.01608 1.01809 1.04070 1.04344 1.05205 1.06626 1.08520 1.10248 1.11084 1.11194 1.12894 1.14084 1.16064 1.17131 1.18833 1.20116 1.22679 1.24610 1.30577 1.34238 1.36423 1.41450 1.43908 1.47169 1.48591 1.51966 1.69811 1.75130 5.90067 5.90159 5.90501 5.90749 5.91882 5.92453 8.65678 8.67249 22.30478 22.39144 22.44881 22.47968 22.48835 22.53647 22.54597 22.58089 22.60316 22.61141 22.61659 22.64504 22.66926 22.67222 22.76845 31.48943 31.49499 41.54750 41.56971 217.53019 217.54860 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O N N 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 H H H -0.056465 -0.054589 -0.269916 -0.299593 -0.130945 -0.381720 -0.155211 -0.651512 0.225363 -0.377246 -0.328484 0.560080 -0.603378 -0.582873 -0.444742 -0.379308 0.273028 -0.223957 -0.233153 -0.239947 -0.770084 0.273701 0.224964 0.249647 0.249298 0.244020 0.237219 0.278140 0.317089 0.355827 0.259380 0.304725 0.258148 0.231058 0.224436 0.227540 0.229294 0.231405 0.216671 0.253939 0.258153 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 Cl O O N N C C C C C C C C C C C C C C C -0.056465 -0.054589 -0.269916 -0.299593 -0.130945 -0.064631 0.118490 -0.176902 0.225363 0.116073 0.186875 0.560080 0.011829 -0.020000 -0.213683 -0.154872 0.273028 0.003583 -0.003859 -0.008543 -0.041322 0.00000 -1.29059108e+00 -7.10075055e-01 -1.15070262e-01 2.44516721e+02 -2.10391122e+00 1.93724480e+02 -2.78667448e+00 -2.42427782e+01 1.55074524e+02 -8.5547 -1.7703 -0.0019 -0.0012 0.0011 6.4805 12.4054 21.6711 23.7113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3184 21.3583 23.6707 26.5462 34.9795 45.8991 55.3820 69.4805 75.9689 81.2209 92.0243 102.7735 147.2854 150.2474 158.8221 207.3093 219.7920 222.6663 243.1204 276.4584 296.9327 336.6754 346.1785 389.7945 403.2816 412.6675 452.0862 490.7737 528.7848 534.6642 562.8297 596.3133 605.6859 617.4006 631.8711 690.7594 697.8734 703.1083 717.4061 755.4496 780.6797 796.4853 800.3434 850.1494 861.7077 864.4813 919.0138 939.5388 955.6935 974.2791 990.3026 993.6139 996.3107 1001.3212 1021.4697 1027.5937 1039.9506 1044.0081 1046.0842 1055.3242 1089.5604 1111.5166 1119.6535 1152.6246 1173.2903 1187.5965 1197.7188 1216.5304 1225.6991 1253.3694 1262.0861 1272.2172 1274.1366 1290.5147 1299.9180 1309.5900 1333.6511 1338.8032 1354.5405 1361.7985 1383.2319 1390.1167 1406.8050 1440.5859 1448.9666 1450.0916 1457.9788 1461.6802 1470.3218 1480.5389 1483.7275 1487.3321 1499.7834 1581.8887 1594.9756 1602.8351 1615.0741 2982.0519 3000.4214 3021.2546 3032.5323 3041.1984 3041.9953 3061.5062 3075.6145 3085.8419 3100.1441 3101.0846 3106.2574 3111.3651 3114.9020 3133.3654 3134.3253 3146.2705 3153.7495 3164.7174 3558.7311 7.3841 4.1916 7.2352 6.3255 9.0705 4.1818 6.8009 3.4957 1.2531 4.3722 3.1395 3.5445 2.7273 4.9282 5.1732 5.7865 4.6509 5.2184 4.3149 5.2806 3.5564 2.7796 2.9341 3.4376 2.7908 3.4587 3.1812 3.6211 1.6063 3.9628 3.7421 2.8782 4.5373 6.3587 5.6675 5.6574 5.9302 1.8681 4.8411 1.7863 1.1908 1.7902 2.0215 1.2732 2.1717 2.6395 1.8026 3.5285 3.1061 1.3955 6.1991 1.5140 1.3526 1.5165 2.1622 2.0701 3.0191 1.7845 1.8744 3.4806 1.7496 2.7162 1.4902 1.4324 1.0557 1.1298 1.5259 2.4338 2.3379 1.3340 1.2211 1.7092 1.2595 1.2690 1.2430 1.4286 1.2731 1.4175 1.2492 1.2746 7.5278 1.2281 2.4502 2.1278 1.1061 1.0466 1.1077 1.2323 1.1482 1.1293 1.9844 1.5399 1.2035 6.3127 6.0540 5.9268 6.1921 1.0614 1.0359 1.0617 1.0601 1.0684 1.0880 1.0574 1.0983 1.0899 1.0983 1.1048 1.1007 1.0887 1.0875 1.0897 1.1127 1.0954 1.1115 1.1014 1.0780 0.0007 0.0011 0.0024 0.0026 0.0065 0.0052 0.0123 0.0099 0.0043 0.0170 0.0157 0.0221 0.0349 0.0655 0.0769 0.1465 0.1324 0.1524 0.1503 0.2378 0.1847 0.1856 0.2072 0.3077 0.2674 0.3470 0.3831 0.5139 0.2646 0.6675 0.6984 0.6030 0.9807 1.4281 1.3332 1.5904 1.7017 0.5441 1.4680 0.6006 0.4276 0.6691 0.7629 0.5422 0.9501 1.1622 0.8970 1.8351 1.6715 0.7804 3.5819 0.8807 0.7911 0.8959 1.3292 1.2879 1.9238 1.1460 1.2085 2.2839 1.2237 1.9772 1.1006 1.1212 0.8562 0.9388 1.2897 2.1222 2.0694 1.2347 1.1460 1.6299 1.2047 1.2452 1.2375 1.4435 1.3341 1.4969 1.3504 1.3927 8.4861 1.3983 2.8571 2.6017 1.3682 1.2967 1.3873 1.5513 1.4625 1.4585 2.5739 2.0071 1.5950 9.3071 9.0741 8.9712 9.5165 5.5609 5.4947 5.7098 5.7440 5.8221 5.9319 5.8394 6.1211 6.1146 6.2194 6.2600 6.2573 6.2098 6.2169 6.3033 6.4405 6.3886 6.5134 6.4991 8.0434 0.0695 0.0709 0.5961 3.3167 1.9894 3.3095 0.4260 13.4217 0.3899 4.1561 4.6029 0.3061 5.0441 4.3671 7.7349 5.1738 0.5890 0.8825 2.4214 9.1353 6.0272 12.8370 7.3798 17.1035 0.0268 8.9899 7.8029 17.2515 146.5217 15.8348 6.4808 4.2208 2.7526 0.3694 43.3588 23.6087 17.4058 47.5656 52.8684 48.6977 9.2444 1.0781 14.3379 0.3086 0.5606 10.6750 0.9294 5.7191 3.2924 0.1900 0.2700 5.1058 1.1130 4.0981 2.1848 10.5810 1.2622 8.9921 6.3202 3.4019 10.9498 23.9827 29.8942 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