Gaussian 09 GINC-KIMIK2035 CBGUSER 000259263 EM64L-G09RevD.01 21-Feb-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 221.01909999999992 0 1 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12086.inp" -scrdir="/scratch/" chk=000259263.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 000259263 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 13 11 12 13 7 8 11 15 9 10 12 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 14 29 1.7576 1.7686 1.2157 1.4845 1.4919 1.4017 1.5414 1.5381 1.5516 1.1208 1.5394 1.5384 1.5478 1.1199 1.5358 1.1074 1.1059 1.5382 1.1058 1.1076 1.1055 1.1078 1.1063 1.1093 1.111 1.1161 1.1123 1.1177 1.5409 1.1173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 17 5 5 5 10 10 19 6 6 6 7 7 21 6 6 6 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 4 1 1 1 2 2 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 13 8 11 15 11 15 15 10 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 4 14 14 2 13 29 13 29 29 115.6132 122.636 116.5803 110.7338 111.401 107.5346 113.0335 107.744 106.0653 110.3228 111.5871 107.8545 112.1673 108.0339 106.6494 113.3031 108.7991 109.8288 109.1701 109.9181 105.5186 113.5727 109.9081 108.4595 109.7501 109.2292 105.6033 112.9543 110.0145 108.5756 110.0118 109.3927 105.617 112.8289 109.2061 109.4693 109.4425 110.1917 105.4323 115.056 110.1274 106.8972 108.8193 109.3385 106.2295 115.0171 107.0122 108.0782 110.3498 109.1889 106.8613 122.1197 120.5417 116.8034 107.9433 108.6694 108.6581 109.0166 108.9545 113.4582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 8 8 8 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 8 8 8 15 15 15 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 5 25 26 5 25 26 6 27 28 6 27 28 3 14 3 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 4 25 26 4 25 26 4 25 26 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 4 27 28 4 27 28 4 27 28 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 1 2 29 1 2 29 -51.2189 -174.6265 70.3858 102.4521 -20.9555 -135.9432 57.149 -65.8141 179.4172 -98.1653 138.8715 24.1029 -158.9116 29.443 -5.4763 -177.1216 45.034 -76.5881 168.3758 -81.6717 156.7062 41.67 162.5085 40.8864 -74.1497 -55.2076 -178.5837 66.4251 70.5887 -52.7874 -167.7786 -172.5538 64.0701 -50.921 84.8626 -151.0376 -35.4092 -40.5749 83.5248 -160.8468 -158.4188 -34.3191 81.3093 -57.4867 179.1597 64.03 67.9111 -55.4425 -170.5722 -175.2703 61.3761 -53.7536 47.304 -74.6392 170.3986 -77.7639 160.2929 45.3307 164.9771 43.0339 -71.9284 -91.6119 29.5492 146.72 32.7572 153.9183 -88.9109 150.8407 -87.9981 29.1726 10.1389 133.494 -110.9152 131.5529 -105.092 10.4988 -113.1537 10.2013 125.7922 8.0388 129.8487 -114.6529 131.5013 -106.6889 8.8095 -113.1638 8.646 124.1444 -25.0905 92.3232 -146.0704 146.6948 -95.8916 25.7148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 36383 LenC2= 6955 LenP2D= 23153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.46D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00197 0.00474 0.00702 0.00879 0.01073 0.01718 0.01927 0.02459 0.02751 0.03520 0.03611 0.03757 0.04074 0.04251 0.04460 0.04547 0.04660 0.04731 0.04842 0.05055 0.05237 0.05302 0.05521 0.06161 0.06686 0.07249 0.07688 0.08033 0.08146 0.08238 0.08271 0.08290 0.08374 0.09426 0.09523 0.09638 0.09878 0.10579 0.10729 0.12842 0.13585 0.14910 0.16665 0.18574 0.19112 0.23221 0.23831 0.24948 0.25232 0.25631 0.25672 0.26414 0.26690 0.26937 0.27422 0.27994 0.28329 0.28680 0.29059 0.30761 0.31498 0.31582 0.31716 0.31916 0.32014 0.32119 0.32352 0.32562 0.32688 0.32831 0.32858 0.32873 0.32991 0.33008 0.33073 0.33136 0.33489 0.42251 0.52656 0.91923 RFO step: Lambda=-2.27790891D-07. 1 2 3 0.00210334 0.00000282 0.00000000 0.00000214 0.00000141 0.00000141 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 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 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 3.47816 3.57948 2.39138 2.80149 2.80596 2.62519 2.94509 2.93313 2.94741 2.09687 2.92554 2.93493 2.95423 2.09342 2.94245 2.09124 2.09373 2.95828 2.09014 2.09255 2.09173 2.09267 2.09079 2.08788 2.08147 2.09893 2.09579 2.08113 2.92612 2.07147 2.03847 2.19498 2.04823 1.92815 1.98316 1.87415 1.95818 1.89265 1.82043 1.90968 1.95568 1.89479 1.94748 1.89431 1.85969 1.96439 1.90088 1.90523 1.91025 1.92837 1.85111 1.96335 1.92068 1.87817 1.92116 1.91736 1.85980 1.93998 1.92649 1.89028 1.92497 1.92179 1.85829 1.95081 1.89671 1.91355 1.90991 1.93095 1.85934 1.98987 1.90408 1.90891 1.87289 1.89941 1.88587 1.98699 1.89046 1.85049 1.92055 1.92218 1.88970 2.15292 2.10561 2.02433 1.91990 1.93674 1.85181 1.90898 1.83617 2.00655 -0.81891 -2.91202 1.31183 2.26202 0.16890 -1.89043 1.08472 -1.05766 -3.08258 -2.00146 2.13935 0.11443 -3.02462 0.14400 0.05600 -3.05856 0.67498 -1.44663 2.82277 -1.54366 2.61791 0.60412 2.73585 0.61424 -1.39955 -1.04611 3.08805 1.06819 1.18628 -0.96274 -2.98260 -3.09562 1.03855 -0.98132 1.35998 -2.81263 -0.77597 -0.84291 1.26767 -2.97886 -2.88787 -0.77729 1.25936 -1.14049 3.00092 0.97286 1.02902 -1.11275 -3.14081 3.07814 0.93637 -1.09170 0.76585 -1.34375 2.91359 -1.40846 2.76514 0.73928 2.83070 0.72111 -1.30474 -1.68306 0.44274 2.52467 0.46526 2.59106 -1.61019 2.53013 -1.62726 0.45467 0.38003 2.52267 -1.71472 2.49630 -1.64424 0.40155 -1.75476 0.38789 2.43368 0.29365 2.39555 -1.84417 2.44241 -1.73888 0.30458 -1.79808 0.30382 2.34728 -0.43341 1.68784 -2.53478 2.68194 -1.47999 0.58057 0.00002 -0.00005 -0.00010 0.00002 -0.00001 0.00010 -0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00010 0.00002 -0.00005 0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00013 -0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00055 -0.00039 -0.00013 0.00010 0.00002 0.00009 -0.00003 -0.00003 0.00002 0.00005 -0.00008 0.00000 0.00010 0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00007 0.00001 -0.00004 0.00004 -0.00005 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-0.00068 -0.00068 -0.00033 -0.00036 -0.00025 -0.00005 -0.00008 0.00003 -0.00017 -0.00021 -0.00009 -0.00042 -0.00062 -0.00026 -0.00073 -0.00092 -0.00056 -0.00074 -0.00093 -0.00057 0.00133 0.00139 0.00129 0.00149 0.00155 0.00145 0.00138 0.00143 0.00133 0.00067 0.00071 0.00068 0.00059 0.00062 0.00060 0.00044 0.00048 0.00045 -0.00258 -0.00243 -0.00222 -0.00153 -0.00138 -0.00117 0.00001 -0.00018 -0.00001 0.00005 0.00002 0.00017 0.00009 -0.00008 0.00013 0.00000 -0.00006 0.00004 0.00010 -0.00002 -0.00013 0.00002 0.00005 -0.00005 0.00004 -0.00001 0.00004 0.00000 0.00004 0.00003 -0.00006 0.00001 -0.00002 -0.00004 -0.00041 -0.00005 -0.00028 0.00012 0.00010 0.00004 -0.00019 0.00014 -0.00008 0.00000 0.00012 -0.00007 -0.00022 0.00018 -0.00003 0.00009 0.00008 0.00001 0.00027 -0.00001 0.00004 -0.00022 -0.00008 -0.00004 0.00009 0.00000 0.00012 -0.00009 -0.00008 -0.00016 0.00017 0.00007 0.00004 -0.00005 -0.00007 -0.00001 0.00011 0.00003 0.00002 0.00008 -0.00022 0.00004 0.00011 0.00001 0.00016 -0.00010 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1.93966 1.92686 1.89038 1.92490 1.92191 1.85811 1.95064 1.89689 1.91357 1.91000 1.93118 1.85898 1.98970 1.90435 1.90894 1.87302 1.89930 1.88572 1.98695 1.89012 1.85058 1.92070 1.92213 1.88989 2.15281 2.10547 2.02459 1.91994 1.93666 1.85127 1.90898 1.83654 2.00677 -0.81873 -2.91208 1.31177 2.25832 0.16497 -1.89436 1.08617 -1.05613 -3.08115 -1.99648 2.14442 0.11939 -3.02061 0.14734 0.05610 -3.05913 0.67309 -1.44889 2.82059 -1.54530 2.61591 0.60220 2.73409 0.61212 -1.40159 -1.04634 3.08781 1.06805 1.18573 -0.96331 -2.98307 -3.09607 1.03808 -0.98168 1.35922 -2.81307 -0.77658 -0.84351 1.26739 -2.97931 -2.88849 -0.77760 1.25889 -1.14185 2.99963 0.97152 1.02710 -1.11460 3.14047 3.07661 0.93490 -1.09321 0.76506 -1.34466 2.91298 -1.40862 2.76485 0.73931 2.83029 0.72057 -1.30497 -1.68415 0.44130 2.52352 0.46360 2.58904 -1.61192 2.52858 -1.62916 0.45306 0.38253 2.52537 -1.71222 2.49935 -1.64100 0.40460 -1.75203 0.39081 2.43640 0.29508 2.39715 -1.84282 2.44391 -1.73720 0.30602 -1.79680 0.30527 2.34849 -0.43617 1.68507 -2.53693 2.67983 -1.48211 0.57907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000023 0.008578 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.501355e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 13 11 12 13 7 8 11 15 9 10 12 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 14 29 1.8406 1.8942 1.2655 1.4825 1.4849 1.3892 1.5585 1.5521 1.5597 1.1096 1.5481 1.5531 1.5633 1.1078 1.5571 1.1066 1.108 1.5655 1.1061 1.1073 1.1069 1.1074 1.1064 1.1049 1.1015 1.1107 1.109 1.1013 1.5484 1.0962 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 12 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 17 5 5 5 10 10 19 6 6 6 7 7 21 6 6 6 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 4 1 1 1 2 2 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 13 8 11 15 11 15 15 10 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 4 14 14 2 13 29 13 29 29 116.7959 125.7633 117.3548 110.4749 113.6266 107.3809 112.1956 108.441 104.3032 109.4166 112.052 108.5635 111.5822 108.5358 106.5524 112.5511 108.9123 109.1616 109.449 110.4873 106.0605 112.4917 110.0469 107.6111 110.0743 109.8565 106.5586 111.1528 110.3799 108.305 110.2929 110.1106 106.472 111.7733 108.6733 109.6382 109.4299 110.6355 106.5322 114.0111 109.0958 109.3724 107.3088 108.8279 108.0522 113.8463 108.3153 106.0251 110.0396 110.1329 108.2717 123.3534 120.6428 115.9855 110.002 110.9668 106.1011 109.3767 105.2047 114.9666 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 8 8 8 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 8 8 8 15 15 15 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 5 25 26 5 25 26 6 27 28 6 27 28 3 14 3 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 4 25 26 4 25 26 4 25 26 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 4 27 28 4 27 28 4 27 28 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 1 2 29 1 2 -46.92 -166.8467 75.1621 129.6041 9.6775 -108.3138 62.1496 -60.5994 -176.6191 -114.6752 122.5758 6.5561 -173.298 8.2505 3.2087 -175.2427 38.6737 -82.8858 161.7326 -88.4453 149.9952 34.6136 156.7527 35.1933 -80.1884 -59.9378 176.9323 61.2026 67.969 -55.1609 -170.8905 -177.3657 59.5044 -56.2253 77.9212 -161.1516 -44.4599 -48.295 72.6322 -170.6761 -165.4626 -44.5355 72.1563 -65.3455 171.9402 55.7406 58.9586 -63.7557 180.0447 176.3642 53.6499 -62.5497 43.8798 -76.9911 166.9362 -80.6985 158.4306 42.3578 162.1874 41.3165 -74.7563 -96.4322 25.3671 144.653 26.6577 148.457 -92.2572 144.9656 -93.2351 26.0507 21.774 144.5385 -98.2464 143.0276 -94.2079 23.0072 -100.5401 22.2244 139.4396 16.825 137.2549 -105.6634 139.9396 -99.6304 17.4513 -103.0223 17.4077 134.4894 -24.8325 96.706 -145.2322 153.6641 -84.7974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.01909999999992 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851669 0.000000 2.848888 3.393168 0.000000 3.911883 3.514023 2.292304 0.000000 5.811388 4.074247 4.441485 2.561623 0.000000 6.096677 5.216265 3.607444 2.564078 2.757303 0.000000 7.036038 5.566335 5.306370 3.323354 1.541380 2.563661 0.000000 5.706987 3.699787 4.068575 2.942857 1.538137 2.562953 2.533853 0.000000 7.218846 6.079507 4.982629 3.394239 2.570506 1.539361 1.535805 2.906186 0.000000 5.764496 4.342505 3.474131 2.868961 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0.56525 -0.71840 -0.78943 0.52094 0.65854 0.36717 0.02248 0.56081 -0.33337 1.03166 -0.53488 -1.15347 -0.06282 -1.67325 -0.63422 0.23633 0.09900 -0.12796 -0.51278 -0.05391 0.20983 -0.20598 0.16538 -0.11680 -0.12150 -0.04096 0.03550 -0.08750 0.00362 -0.12711 -0.00986 -0.13706 0.01984 0.03357 0.01850 -0.01494 0.02624 0.00271 0.01928 -0.06857 0.02515 -0.01748 -0.00005 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97444 1.01084 1.09109 0.91012 1.78503 1.80069 1.80253 0.22866 0.22716 0.22705 0.69970 0.90108 0.92422 0.54449 0.86665 0.92019 0.74384 1.22402 0.97425 1.01130 1.08853 0.91146 1.80242 1.79111 1.79483 0.22705 0.22822 0.22770 0.92183 0.77598 0.82620 0.92960 0.67960 0.75184 1.13244 0.85922 0.97093 0.84382 1.26711 1.09518 1.05086 0.39961 0.27852 0.29352 1.15929 0.83097 0.82666 0.71623 0.98867 0.97000 1.09261 0.14191 0.11087 0.26531 1.17434 0.81408 0.72398 0.57194 0.84660 0.89799 0.86899 0.00637 0.12990 -0.00566 1.17433 0.81408 0.72443 0.56858 0.85351 0.89658 0.86519 0.01363 0.11817 0.01689 1.17428 0.81420 0.72347 0.62002 0.88673 0.87587 0.90270 0.14100 0.13032 0.21579 1.17426 0.81421 0.72015 0.63430 0.93255 0.88120 0.85824 0.20807 0.15265 0.07218 1.17428 0.81420 0.72339 0.61907 0.89080 0.87824 0.89657 0.16957 0.14170 0.18120 1.17426 0.81421 0.72004 0.63795 0.93057 0.85247 0.88746 0.23484 0.07135 0.16469 1.17434 0.81414 0.73082 0.67724 0.90877 0.81769 0.90159 0.13808 0.11574 0.18188 1.17433 0.81417 0.72957 0.66281 0.85670 0.84067 0.93262 0.10676 0.14300 0.18195 1.17444 0.81414 0.78648 0.17541 0.85758 0.85425 0.80943 0.02753 0.04185 0.08078 1.17439 0.81385 0.71387 0.98169 0.82557 0.84533 0.92466 0.14883 0.13647 0.29819 0.51230 0.28004 0.51285 0.27203 0.51578 0.26369 0.51758 0.26894 0.51367 0.26205 0.51589 0.26898 0.51723 0.26794 0.51610 0.26618 0.51660 0.26351 0.51384 0.22715 0.51601 0.25382 0.51260 0.27572 0.51313 0.27952 0.50341 0.23397 0.50033 0.16327 4.0296 1.4676 -2.8670 5.1586 -103.7359 -99.0315 -97.5682 -3.3592 5.6077 0.5943 -3.6240 1.0803 2.5437 -3.3592 5.6077 0.5943 120.8374 -56.6723 -39.3053 42.8118 -14.9448 -20.0344 35.8697 -14.2954 -17.0721 -0.1686 -3311.4763 -892.3247 -561.7791 164.1559 183.2644 141.5298 -26.9533 156.3213 -26.8649 -707.4274 -637.4398 -243.5171 -10.3384 60.8378 35.0896 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 0 221.01909999999992 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059513 0.000000 2.979412 3.577103 0.000000 4.035885 3.479503 2.337584 0.000000 6.068322 4.324011 4.736122 2.551898 0.000000 6.348326 5.294359 3.835807 2.554532 2.767518 0.000000 7.193046 5.788700 5.480331 3.291463 1.558474 2.561429 0.000000 6.204036 4.021744 4.615455 2.977967 1.552144 2.581951 2.555444 0.000000 7.464027 6.246499 5.202267 3.445884 2.591255 1.548130 1.557075 2.863480 0.000000 6.131756 4.430198 3.897961 2.811413 2.592075 1.553096 3.062226 1.565456 2.531288 0.000000 4.702630 3.559461 3.714923 1.482483 1.559701 3.128105 2.609573 2.582806 3.425008 3.181082 0.000000 5.183802 4.798913 2.780370 1.484851 2.995296 1.563309 3.051519 3.298676 2.580304 2.577252 2.527303 0.000000 2.797306 2.816343 1.265462 1.389188 3.731948 3.554018 4.651716 3.836407 4.705870 3.524216 2.556334 2.455663 0.000000 1.840560 1.894181 2.448772 2.492479 4.249348 4.869071 5.455752 4.435985 5.853051 4.566987 2.946012 3.859704 1.548435 0.000000 6.508454 4.546555 5.600853 3.427563 1.109615 3.858911 2.166392 2.174858 3.489011 3.535806 2.125805 4.057823 4.491188 4.681933 0.000000 6.900186 6.054825 4.119625 3.388239 3.865466 1.107788 3.510018 3.507707 2.171603 2.175588 4.180582 2.158215 4.163178 5.598576 4.946412 0.000000 8.148062 6.493491 6.522647 4.335607 2.184370 3.428130 1.106634 2.980830 2.190116 3.712854 3.491690 4.131096 5.667712 6.365089 2.337034 4.280992 0.000000 7.188329 6.170152 5.648412 3.406117 2.188594 3.158734 1.107956 3.489487 2.204466 3.934425 2.676566 3.182618 4.785366 5.541610 2.630156 4.054511 1.769355 0.000000 5.701639 3.160597 4.531368 3.193514 2.193052 3.436484 3.517625 1.106054 3.934397 2.205136 2.793493 3.884578 3.707141 3.976446 2.507273 4.314057 3.925257 4.341019 0.000000 7.277813 4.921179 5.683731 4.042812 2.162257 3.190702 2.770773 1.107331 3.078262 2.203279 3.513090 4.194596 4.942193 5.504366 2.448703 3.992779 2.779475 3.827061 1.774160 0.000000 7.955900 7.085241 5.619622 3.968871 3.468202 2.194412 2.201183 3.942985 1.106897 3.497696 4.059779 2.863488 5.224874 6.454109 4.320264 2.472807 2.767530 2.362877 4.992657 4.172338 0.000000 8.299460 6.804223 5.975466 4.351920 3.164041 2.167929 2.199214 3.043925 1.107392 2.708491 4.277760 3.523658 5.536688 6.657426 3.920531 2.499294 2.343437 3.034289 4.137268 2.886778 1.773883 0.000000 7.091396 5.258132 4.769313 3.905756 3.424919 2.176361 3.668167 2.197064 2.899566 1.106397 4.239801 3.494008 4.548569 5.585006 4.259006 2.377690 4.090498 4.644273 2.807344 2.331075 3.834535 2.645748 0.000000 5.353216 3.774174 3.111546 2.665461 3.228269 2.187740 3.958502 2.211438 3.481920 1.104856 3.370765 2.684722 2.924854 3.954804 4.137482 2.606546 4.704538 4.706624 2.355559 3.016032 4.344886 3.767792 1.772146 0.000000 4.237538 2.769044 3.913890 2.116457 2.160592 4.020770 3.506665 2.896281 4.409955 3.724297 1.101467 3.440645 2.662404 2.449674 2.307004 5.056295 4.229954 3.629801 2.679895 3.806800 5.124800 5.160031 4.754320 3.720142 0.000000 5.091450 4.422553 4.313666 2.126923 2.187350 3.709488 2.732538 3.524882 3.715636 4.098072 1.110705 2.914661 3.193966 3.508470 2.524812 4.721508 3.581682 2.337977 3.840608 4.331502 4.099934 4.671705 5.131198 4.370154 1.790285 0.000000 5.716870 5.592147 3.572688 2.114177 3.286122 2.205028 2.950208 3.980358 2.610799 3.472672 2.783906 1.109045 3.184188 4.453967 4.253909 2.727793 4.022221 2.713950 4.665796 4.778839 2.513316 3.681019 4.333773 3.750344 3.810394 2.735651 0.000000 4.970415 5.030825 2.226769 2.078573 4.023730 2.200444 4.128650 4.103886 3.452096 3.096931 3.421377 1.101288 2.437035 3.973677 5.085029 2.307013 5.191273 4.248379 4.561235 5.020259 3.609109 4.288339 3.891553 2.884501 4.189173 3.820124 1.791279 0.000000 2.389214 2.424592 3.317434 2.708311 4.100448 5.208216 5.289657 4.624860 5.943895 5.024759 2.681339 4.148273 2.243239 1.096175 4.345002 6.057343 6.146419 5.219840 4.223163 5.644867 6.499152 6.805517 6.090206 4.614910 2.044205 2.975089 4.518802 4.463334 0.000000 1.0748067 0.3304207 0.2995311 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 36383 LenC2= 6900 LenP2D= 22925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1438.97862429142 -1438.43002743776 0.548596853666 -1439.06528131777 -0.635253880011 -1439.15807524095 -0.092793923179 -1439.24939179784 -0.091316556894 -1439.27478393525 -0.025392137407 -1439.27662311512 -0.001839179871 -1439.27685619789 -0.000233082773 -1439.27685920642 -0.000003008530 -1439.27722992306 -0.000370716639 -1439.27723129050 -0.000001367442 -1439.27723095125 0.000000339251 -1439.27723146178 -0.000000510524 -1439.27723154282 -0.000000081046 -1439.27723154424 -0.000000001416 -1439.27723154440 -0.000000000157 -1439.27723154439 0.000000000005 -1439.27723154436 0.000000000033 -1439.27723154 18 1.434703701089e+03 -5.829091405469e+03 1.738319971558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58535942e+00 5.77402825e-01 -1.12798064e+00 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042681775 -0.017625653 -0.000483684 0.011826071 0.042854762 0.026185098 -0.013793073 -0.048843940 0.048516272 0.003742041 0.009889220 0.011497972 0.001798284 0.009630706 -0.005357854 0.006322777 -0.009569286 0.002764022 0.006585277 0.008153347 -0.005781250 -0.001287113 0.013090809 0.004417572 0.009998295 -0.007588574 0.004618791 -0.004877239 -0.008361002 0.011843425 -0.008566760 -0.000981227 -0.013642334 -0.010404214 -0.011678393 -0.005548808 0.019218880 0.027505033 -0.049607841 0.019399646 -0.008832004 -0.035848031 -0.001547703 -0.006718047 0.000301751 -0.002531566 0.004954251 -0.003967518 -0.000558625 0.000585301 0.000066526 -0.001282400 0.001793031 -0.001320654 0.000976995 0.000693139 -0.000916265 0.000417040 0.000873835 -0.002327136 -0.000250930 -0.001926333 0.000196286 -0.000552719 -0.000860076 0.001114447 0.001051385 -0.001235118 -0.000847958 0.002236620 -0.000832607 -0.001338283 0.002584141 -0.005244947 0.002191119 0.000721558 0.003054508 0.003566078 0.000513156 0.001472018 0.002065527 0.001090753 0.010257053 -0.004067192 -0.000148800 -0.004509806 0.011709922 0.049607841 0.014109174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1439.29585038651 -1439.29588433661 -0.000033950094 -1439.29588444549 -0.000000108889 -1439.29588461797 -0.000000172474 -1439.29588464512 -0.000000027156 -1439.29588464701 -0.000000001886 -1439.29588464720 -0.000000000191 -1439.29588464729 -0.000000000085 -1439.29588464729 -0.000000000002 -1439.29588465 9 1.434068762544e+03 -5.772693915955e+03 1.710501051977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713495 -100.710423 -18.744593 -14.047907 -10.027612 -10.018232 -9.950079 -9.932657 -9.919221 -9.909993 -9.903080 -9.899030 -9.898337 -9.894420 -9.191994 -9.189118 -7.018157 -7.015732 -7.004265 -7.003540 -7.001212 -7.000093 -0.962332 -0.870532 -0.819890 -0.763603 -0.751368 -0.720398 -0.673103 -0.665297 -0.632622 -0.607810 -0.557588 -0.548654 -0.495884 -0.491900 -0.474027 -0.448833 -0.434065 -0.425037 -0.420554 -0.411384 -0.395438 -0.379424 -0.370557 -0.363500 -0.361390 -0.349010 -0.333487 -0.324658 -0.322183 -0.316085 -0.301425 -0.289651 -0.279760 -0.273258 -0.270426 -0.267978 -0.265725 -0.261517 -0.216478 -0.214991 -0.083856 -0.050671 0.011651 0.059720 0.071804 0.077260 0.088288 0.093285 0.099594 0.101009 0.106298 0.107908 0.128147 0.130563 0.137510 0.145180 0.152309 0.163523 0.169956 0.178189 0.186860 0.192219 0.199306 0.208483 0.217961 0.227471 0.243676 0.253699 0.262046 0.272168 0.283057 0.292135 0.293871 0.301190 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74386 1.22398 0.97473 1.01096 1.09463 0.91508 1.78305 1.80070 1.80307 0.22910 0.22737 0.22732 0.67036 0.89866 0.92726 0.56045 0.88808 0.95215 0.74386 1.22399 0.97456 1.01168 1.08907 0.92199 1.80212 1.79220 1.79238 0.22752 0.22863 0.22846 0.91307 0.78359 0.78795 0.95549 0.76589 0.74418 1.13254 0.85915 0.97524 0.86384 1.27294 1.06942 1.02976 0.41567 0.27454 0.34222 1.15923 0.83105 0.82285 0.69845 0.97353 0.97645 1.11733 0.09605 0.10886 0.32227 1.17435 0.81407 0.72312 0.58314 0.83628 0.89929 0.86839 0.02114 0.13150 0.00521 1.17435 0.81409 0.72459 0.57511 0.84712 0.89803 0.86127 0.01548 0.12455 0.02489 1.17431 0.81421 0.72272 0.63294 0.88582 0.87226 0.89274 0.13639 0.12719 0.18826 1.17430 0.81423 0.72101 0.64400 0.92672 0.87571 0.85143 0.19539 0.15237 0.07287 1.17431 0.81421 0.72304 0.63325 0.88599 0.87748 0.89013 0.16102 0.14578 0.16441 1.17430 0.81421 0.72125 0.64311 0.92928 0.84014 0.88336 0.23466 0.07079 0.15701 1.17434 0.81415 0.73177 0.66647 0.91221 0.81090 0.90824 0.13192 0.10283 0.19537 1.17431 0.81417 0.73036 0.65770 0.85851 0.84421 0.93431 0.09658 0.13343 0.19008 1.17450 0.81424 0.78664 0.18306 0.85205 0.85314 0.79070 0.01798 0.02335 0.12153 1.17463 0.81381 0.71952 0.98108 0.78534 0.83633 0.86961 0.15912 0.17169 0.22456 0.51651 0.27792 0.51752 0.26460 0.51517 0.26971 0.51597 0.27915 0.51358 0.27527 0.51564 0.27347 0.51574 0.27408 0.51552 0.27236 0.51609 0.26882 0.51536 0.23733 0.51791 0.25047 0.51385 0.26416 0.51405 0.27428 0.50836 0.21914 0.50884 0.15702 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 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.069186 0.013385 -0.235328 -0.106064 -0.056496 -0.059473 -0.446849 -0.428023 -0.469610 -0.468103 -0.448194 -0.433664 0.382806 -0.735693 0.205564 0.217885 0.215122 0.204882 0.211145 0.210882 0.210176 0.212118 0.215092 0.247312 0.231626 0.221991 0.211668 0.272507 0.334148 0.00000 1.85958529e+00 7.62054582e-01 -1.13538541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7266 1.9369 -2.8859 5.8669 -105.7845 -100.4871 -96.7235 -4.5283 5.6142 0.1310 -4.7861 0.5112 4.2749 -4.5283 5.6142 0.1310 146.1513 -38.4707 -28.2359 53.3335 -7.4127 -17.6644 39.6973 -11.6870 -14.7229 -0.7200 -3618.0395 -893.9859 -560.7121 121.4144 130.4861 88.4446 -35.9325 96.7091 -37.3669 -765.1039 -688.9439 -240.2035 -13.0614 41.1101 23.7663 0 -1439.2958846 4.76E-9 3.727E-5 -3.558351,0.3800731,3.1782779,-3.3667134,4.1739949,0.0973584 C01 [X(C10H15Cl2N1O1)] 1.8595853 0.7620546 -1.1353854 @ -0.000023727 0.000020734 -0.000030510 -0.000004244 -0.000037655 -0.000041519 0.000025394 0.000110180 -0.000018986 0.000012800 -0.000071078 -0.000026401 0.000038682 -0.000000904 0.000037329 0.000040884 0.000024095 0.000026337 -0.000046511 -0.000021021 0.000043722 -0.000014275 -0.000027121 -0.000050192 -0.000060227 -0.000000862 0.000001788 0.000018801 0.000021413 -0.000055052 0.000036937 -0.000025867 0.000039438 0.000033063 0.000045018 -0.000019475 -0.000158799 0.000024005 -0.000042137 0.000089762 -0.000063877 0.000125971 0.000014661 0.000015655 0.000004564 -0.000010684 -0.000005124 0.000018736 0.000018110 -0.000008888 -0.000023947 0.000013427 -0.000003277 0.000005407 0.000011789 -0.000001680 0.000004707 -0.000007951 0.000003963 0.000017794 0.000021232 0.000002550 0.000015883 0.000014250 -0.000018304 0.000011478 -0.000040067 -0.000007623 0.000028586 -0.000011943 -0.000013904 0.000024842 0.000023226 0.000009838 -0.000033528 0.000014268 0.000013340 -0.000015213 -0.000006239 0.000012418 -0.000002960 -0.000010384 -0.000001231 -0.000010050 -0.000032236 0.000005204 -0.000036614 221.01909999999992 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000259263 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.01909999999992 0 1 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12813.inp" -scrdir="/scratch/" chk=000259263-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 000259263 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000754 0.000202 0.058697 0.020195 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.042514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.8282194760 186 420 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 221.01909999999992 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059512 0.000000 2.979412 3.577102 0.000000 4.035885 3.479502 2.337583 0.000000 6.068323 4.324011 4.736122 2.551898 0.000000 6.348326 5.294359 3.835806 2.554532 2.767518 0.000000 7.193046 5.788701 5.480331 3.291463 1.558474 2.561429 0.000000 6.204036 4.021744 4.615454 2.977966 1.552143 2.581951 2.555444 0.000000 7.464027 6.246499 5.202267 3.445885 2.591256 1.548131 1.557074 2.863480 0.000000 6.131757 4.430199 3.897961 2.811414 2.592076 1.553096 3.062226 1.565457 2.531288 0.000000 4.702630 3.559461 3.714922 1.482484 1.559701 3.128105 2.609574 2.582806 3.425008 3.181084 0.000000 5.183803 4.798913 2.780370 1.484851 2.995296 1.563309 3.051519 3.298675 2.580304 2.577252 2.527303 0.000000 2.797307 2.816343 1.265460 1.389188 3.731948 3.554018 4.651716 3.836406 4.705870 3.524216 2.556334 2.455663 0.000000 1.840561 1.894181 2.448772 2.492479 4.249348 4.869071 5.455752 4.435984 5.853051 4.566988 2.946012 3.859704 1.548436 0.000000 6.508454 4.546555 5.600852 3.427563 1.109615 3.858911 2.166392 2.174858 3.489010 3.535806 2.125804 4.057823 4.491189 4.681932 0.000000 6.900187 6.054826 4.119625 3.388239 3.865467 1.107789 3.510018 3.507707 2.171603 2.175588 4.180583 2.158215 4.163178 5.598577 4.946412 0.000000 8.148062 6.493492 6.522646 4.335607 2.184371 3.428130 1.106635 2.980831 2.190116 3.712854 3.491690 4.131096 5.667712 6.365089 2.337034 4.280993 0.000000 7.188329 6.170153 5.648411 3.406117 2.188594 3.158734 1.107957 3.489487 2.204466 3.934426 2.676566 3.182618 4.785366 5.541610 2.630156 4.054511 1.769355 0.000000 5.701639 3.160597 4.531367 3.193513 2.193052 3.436484 3.517625 1.106054 3.934397 2.205137 2.793493 3.884578 3.707141 3.976445 2.507273 4.314058 3.925257 4.341019 0.000000 7.277813 4.921179 5.683730 4.042812 2.162256 3.190702 2.770773 1.107331 3.078262 2.203279 3.513090 4.194596 4.942193 5.504365 2.448703 3.992780 2.779475 3.827061 1.774160 0.000000 7.955900 7.085241 5.619621 3.968871 3.468202 2.194412 2.201182 3.942984 1.106896 3.497695 4.059779 2.863487 5.224873 6.454108 4.320264 2.472806 2.767530 2.362877 4.992656 4.172337 0.000000 8.299461 6.804223 5.975465 4.351921 3.164041 2.167930 2.199213 3.043925 1.107392 2.708491 4.277761 3.523658 5.536688 6.657426 3.920531 2.499294 2.343438 3.034289 4.137268 2.886779 1.773883 0.000000 7.091396 5.258132 4.769313 3.905756 3.424919 2.176362 3.668167 2.197064 2.899567 1.106396 4.239802 3.494008 4.548568 5.585006 4.259006 2.377691 4.090498 4.644274 2.807344 2.331075 3.834535 2.645749 0.000000 5.353216 3.774174 3.111546 2.665461 3.228269 2.187740 3.958502 2.211438 3.481921 1.104856 3.370766 2.684722 2.924854 3.954805 4.137482 2.606547 4.704538 4.706624 2.355559 3.016032 4.344885 3.767793 1.772146 0.000000 4.237538 2.769044 3.913890 2.116457 2.160593 4.020770 3.506666 2.896281 4.409956 3.724298 1.101467 3.440645 2.662405 2.449674 2.307004 5.056296 4.229954 3.629802 2.679894 3.806800 5.124800 5.160032 4.754320 3.720142 0.000000 5.091450 4.422552 4.313665 2.126923 2.187349 3.709487 2.732538 3.524881 3.715636 4.098072 1.110705 2.914661 3.193966 3.508470 2.524811 4.721508 3.581682 2.337977 3.840607 4.331501 4.099934 4.671704 5.131198 4.370154 1.790285 0.000000 5.716870 5.592146 3.572688 2.114176 3.286122 2.205028 2.950208 3.980357 2.610799 3.472672 2.783906 1.109045 3.184187 4.453967 4.253908 2.727793 4.022222 2.713950 4.665796 4.778839 2.513316 3.681019 4.333773 3.750344 3.810394 2.735651 0.000000 4.970416 5.030826 2.226769 2.078573 4.023731 2.200444 4.128650 4.103886 3.452096 3.096931 3.421378 1.101289 2.437035 3.973678 5.085029 2.307013 5.191273 4.248379 4.561235 5.020259 3.609109 4.288340 3.891554 2.884502 4.189174 3.820124 1.791278 0.000000 2.389215 2.424591 3.317433 2.708311 4.100448 5.208215 5.289657 4.624859 5.943895 5.024760 2.681338 4.148273 2.243240 1.096175 4.345001 6.057343 6.146419 5.219840 4.223162 5.644867 6.499151 6.805517 6.090206 4.614910 2.044205 2.975089 4.518801 4.463335 0.000000 C10H15Cl2NO 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 0 221.01909999999992 AuxInfo=1/0/N:7,9,8,10,11,12,5,6,14,13,1,2,4,3/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s4s6;s3s4;s1s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0748068 0.3304206 0.2995311 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= 7503 NPrTT= 36383 LenC2= 6900 LenP2D= 22925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1439.00117729747 -1438.33301725724 0.668160040233 -1439.00097250477 -0.667955247530 -1439.28159668572 -0.280624180947 -1439.29232671027 -0.010730024559 -1439.29393648819 -0.001609777921 -1439.29487467092 -0.000938182725 -1439.29503964665 -0.000164975726 -1439.29527172242 -0.000232075778 -1439.29528099890 -0.000009276478 -1439.29528333618 -0.000002337275 -1439.29577354149 -0.000490205309 -1439.29577484410 -0.000001302612 -1439.29577475456 0.000000089537 -1439.29577489460 -0.000000140039 -1439.29577490515 -0.000000010556 -1439.29577490852 -0.000000003365 -1439.29577490892 -0.000000000404 -1439.29577490893 -0.000000000004 -1439.29577490894 -0.000000000011 -1439.29577491 20 1.434069568252e+03 -5.772694587061e+03 1.710501024424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510233. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.54D-15 1.11D-09 XBig12= 1.87D+02 6.05D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.54D-15 1.11D-09 XBig12= 5.07D+01 1.57D+00. 87 vectors produced by pass 2 Test12= 8.54D-15 1.11D-09 XBig12= 1.80D-01 6.70D-02. 87 vectors produced by pass 3 Test12= 8.54D-15 1.11D-09 XBig12= 2.87D-04 2.85D-03. 49 vectors produced by pass 4 Test12= 8.54D-15 1.11D-09 XBig12= 7.63D-08 2.31D-05. 5 vectors produced by pass 5 Test12= 8.54D-15 1.11D-09 XBig12= 6.61D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 8.54D-15 1.11D-09 XBig12= 1.59D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.066 7.816 122.110 -4.272 -0.164 106.485 244.659 29.187 225.012 -21.124 -5.339 192.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1717.300S 2018-02-21T06:53:14.000+01:00 -100.71350 -100.71043 -18.74459 -14.04789 -10.02761 -10.01824 -9.95007 -9.93263 -9.91920 -9.90997 -9.90309 -9.89903 -9.89833 -9.89442 -9.19199 -9.18912 -7.01816 -7.01573 -7.00427 -7.00354 -7.00121 -7.00009 -0.96233 -0.87052 -0.81989 -0.76360 -0.75137 -0.72040 -0.67311 -0.66529 -0.63262 -0.60781 -0.55759 -0.54865 -0.49586 -0.49190 -0.47403 -0.44883 -0.43406 -0.42504 -0.42056 -0.41138 -0.39544 -0.37943 -0.37056 -0.36350 -0.36139 -0.34902 -0.33350 -0.32466 -0.32218 -0.31609 -0.30143 -0.28965 -0.27977 -0.27326 -0.27043 -0.26798 -0.26573 -0.26152 -0.21648 -0.21500 -0.08386 -0.05067 0.01165 0.05975 0.07180 0.07726 0.08830 0.09331 0.09959 0.10100 0.10629 0.10791 0.12815 0.13057 0.13751 0.14517 0.15231 0.16353 0.16995 0.17819 0.18687 0.19222 0.19929 0.20847 0.21795 0.22745 0.24366 0.25369 0.26204 0.27216 0.28305 0.29212 0.29388 0.30119 0.30278 0.31574 0.32117 0.32754 0.33945 0.34097 0.35333 0.37536 0.39403 0.40380 0.41383 0.41920 0.42965 0.43620 0.45134 0.46578 0.47451 0.47683 0.48599 0.49486 0.50302 0.53924 0.54222 0.56967 0.58098 0.58489 0.60538 0.62458 0.66045 0.69202 0.70138 0.71239 0.72481 0.74698 0.74892 0.77679 0.78740 0.84015 0.85321 0.88992 0.90578 0.92005 0.93812 0.95328 0.95998 0.98471 1.00101 1.02325 1.03899 1.05461 1.08009 1.08823 1.09072 1.11433 1.14251 1.16051 1.17411 1.18998 1.19985 1.22423 1.25302 1.26892 1.29582 1.39322 1.42274 1.52520 1.66978 1.69738 5.87218 5.88669 5.89374 5.89528 5.91487 5.92622 8.64205 8.72221 22.38280 22.44434 22.53281 22.55602 22.58299 22.61384 22.64798 22.66785 22.67689 22.71762 31.49870 41.55397 217.51623 217.60440 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 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.069246 0.013385 -0.235267 -0.105757 -0.055818 -0.059428 -0.447120 -0.428171 -0.469809 -0.468038 -0.448843 -0.433097 0.382568 -0.735668 0.205491 0.217835 0.215160 0.204935 0.211130 0.210869 0.210190 0.212170 0.215055 0.247295 0.231620 0.222049 0.211445 0.272415 0.334156 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 Cl Cl O N C C C C C C C C C C 0.069246 0.013385 -0.235267 -0.105757 0.149673 0.158408 -0.027025 -0.006171 -0.047450 -0.005688 0.004826 0.050763 0.382568 -0.401512 0.00000 1.87049527e+00 6.67009657e-01 -1.17680765e+00 1.58065863e+02 7.81622068e+00 1.22109796e+02 -4.27187898e+00 -1.64461919e-01 1.06484909e+02 -20.5511 -0.0029 -0.0013 0.0021 0.9386 8.7069 40.6163 49.7060 63.2526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8140 49.6457 63.2136 98.0138 149.5035 190.2110 204.2707 231.7065 249.4406 274.3664 321.0424 328.2304 361.2543 391.2157 413.2900 463.9001 508.5924 549.5345 578.0440 680.0680 735.2374 742.7333 747.0791 755.3080 788.0119 798.4994 827.5316 859.9844 885.2072 912.7653 934.7354 960.1620 965.0384 984.6997 1018.3609 1079.3500 1088.3613 1104.3540 1112.1629 1155.2698 1160.8092 1175.8761 1196.7577 1206.6995 1224.1404 1238.3084 1244.1229 1261.5164 1277.7085 1303.5445 1321.2933 1325.1198 1328.7211 1337.2048 1342.3112 1357.7979 1364.1951 1370.7882 1410.4034 1459.2214 1461.5859 1469.7958 1473.0456 1480.4148 1493.5305 1596.3604 2953.6099 2969.0438 2976.7357 2979.1640 2981.8720 2992.0998 2994.9002 3010.1116 3024.2980 3037.2224 3046.8564 3062.3976 3078.7712 3087.5767 3127.5256 5.6134 9.0722 5.8191 3.0606 3.3982 4.8988 10.2720 2.3394 2.8625 4.9434 5.0562 3.7984 2.2006 2.2991 2.5834 5.6228 3.2253 7.3046 8.5086 4.3458 6.6284 2.4319 3.2638 3.0098 2.9129 2.3035 2.3180 2.5533 1.8786 2.7004 2.4190 2.3024 2.2032 2.1729 2.6582 1.6406 2.0135 1.8299 1.7642 1.1948 1.1621 2.3121 1.3381 1.2214 1.2053 1.2771 1.1673 1.6278 1.4481 1.6994 1.4131 1.6131 1.4301 1.3423 1.5024 1.3894 1.3651 1.3154 1.8888 1.0910 1.0848 1.0750 1.0811 1.0837 1.0884 8.7427 1.0694 1.0677 1.0692 1.0670 1.0660 1.0696 1.0729 1.0751 1.0983 1.1007 1.1029 1.1028 1.0922 1.0942 1.0884 0.0052 0.0132 0.0137 0.0173 0.0448 0.1044 0.2525 0.0740 0.1049 0.2192 0.3070 0.2411 0.1692 0.2073 0.2600 0.7129 0.4915 1.2997 1.6751 1.1842 2.1111 0.7904 1.0733 1.0116 1.0657 0.8653 0.9352 1.1126 0.8673 1.3256 1.2452 1.2506 1.2089 1.2414 1.6242 1.1261 1.4052 1.3149 1.2857 0.9395 0.9226 1.8836 1.1292 1.0479 1.0641 1.1538 1.0645 1.5263 1.3929 1.7014 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