Gaussian 09 GINC-KIMIK2073 CBGUSER 000189036 EM64L-G09RevD.01 24-Oct-2017 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 367.09889999999973 0 1 AuxInfo=1/0/N:11,12,13,24,22,18,15,23,17,25,16,10,21,20,14,19,9,1,2,7,8,3,4,5,6/E:(1,2,3)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1/rA:41ClClOO1O1O1NNCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s9;s3s10;s10;s14;s1s15;s16s17;s4s7s16;s7;s2s20;s20;s21;s22;s8s23s24;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s3;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4412.inp" -scrdir="/scratch/" chk=000189036.chk nprocshared=4 mem=3GB #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 000189036 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 20 20 21 22 22 23 23 24 24 17 21 14 37 19 8 8 19 20 38 25 10 11 12 13 14 15 26 27 28 29 30 31 32 33 34 16 17 35 18 19 18 36 21 22 23 24 39 25 40 25 41 1.7213 1.7186 1.3451 1.0399 1.233 1.2199 1.2201 1.415 1.4175 1.0319 1.4749 1.5352 1.5411 1.5393 1.5393 1.4404 1.3795 1.0971 1.0949 1.0949 1.0942 1.0948 1.0988 1.0949 1.0942 1.0988 1.4155 1.4173 1.0951 1.4175 1.472 1.3761 1.0927 1.4219 1.4108 1.3903 1.3895 1.1006 1.4034 1.0992 1.4055 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 19 19 20 5 5 6 10 10 10 11 11 12 9 9 14 9 9 9 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 3 3 10 10 10 17 14 14 18 1 1 15 16 16 17 4 4 7 7 7 21 2 2 20 20 20 24 21 21 25 22 22 25 8 8 23 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 20 38 38 6 25 25 11 12 13 12 13 13 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 16 16 17 35 35 18 19 19 15 18 18 17 36 36 7 16 16 21 22 22 20 23 23 24 39 39 25 40 40 25 41 41 23 24 24 113.8966 126.1225 117.0669 116.8106 124.971 117.5065 117.5224 111.8031 108.6517 108.6516 108.5167 108.5171 110.7114 120.2051 122.3963 117.3986 110.5267 112.1111 112.1121 106.6329 106.6302 108.5303 111.7151 111.2634 111.5469 107.6307 107.5642 106.8796 111.2621 111.7132 111.5456 107.6323 106.8787 107.5684 115.6199 122.4173 121.9629 120.713 121.3433 117.9437 118.4554 118.8952 122.6494 118.2642 119.6163 122.1195 119.3507 120.4142 120.235 120.4315 121.8984 117.6701 118.8969 122.7264 118.3767 120.7131 117.9281 121.3588 120.6531 119.9587 119.3882 118.9286 121.0275 120.044 119.8864 120.5497 119.5639 119.4512 119.7523 120.7965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 37 37 20 20 38 38 19 19 38 38 5 5 6 6 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 15 15 9 9 14 14 3 3 10 10 10 10 35 35 14 14 19 19 14 14 18 18 1 1 15 15 7 7 22 22 7 7 21 21 2 2 20 20 20 20 39 39 21 21 40 40 22 22 41 41 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 19 19 19 19 20 20 20 20 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 16 4 16 4 16 21 22 21 22 23 24 23 24 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 16 3 16 17 35 17 35 18 19 18 19 1 18 1 18 17 36 17 36 4 7 4 7 16 36 16 36 2 23 2 23 24 39 24 39 25 40 25 40 25 41 25 41 8 24 8 24 8 23 8 23 -179.993 0.0074 -0.0413 179.9627 179.9768 -0.0192 -179.904 0.1003 0.078 -179.9177 180.0 -0.0001 0.0017 -179.9984 179.9873 -0.01 60.2491 -119.7482 -60.2741 119.7286 -179.9999 -61.1822 61.185 -60.1825 58.6353 -178.9975 60.1824 179.0002 -58.6327 57.669 177.9879 -62.7608 -64.0973 56.2216 175.4728 176.91 -62.7711 56.4802 -177.9934 -57.6747 62.7583 -56.2268 64.0919 -175.4751 62.7656 -176.9157 -56.4827 0.011 -179.9894 -179.9915 0.0081 179.9979 -0.0008 0.0005 -179.9982 179.9897 -0.0158 -0.0099 179.9846 179.9934 -0.0074 -0.0079 179.9914 0.003 -179.9956 -179.9912 0.0101 0.0146 -179.9895 -179.9911 0.0048 -179.9953 0.0034 0.0055 -179.9959 -0.001 179.9984 179.9949 -0.0058 -179.9978 0.0004 0.0065 -179.9953 -179.9989 0.0021 0.0017 -179.9972 -0.0032 179.9976 179.9985 -0.0006 -179.9984 0.0017 0.0005 -179.9994 179.9991 -0.001 -0.0017 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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= 18145 NPrTT= 91522 LenC2= 13949 LenP2D= 42768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00246 0.00257 0.00701 0.00910 0.01041 0.01377 0.01450 0.01465 0.01481 0.01630 0.01659 0.01763 0.01833 0.01911 0.01970 0.02004 0.02018 0.02047 0.02083 0.02099 0.02109 0.02120 0.02142 0.02146 0.02181 0.02244 0.02945 0.05175 0.05192 0.05395 0.05428 0.05616 0.05646 0.05666 0.05719 0.05901 0.09667 0.10029 0.14396 0.15032 0.15543 0.15819 0.15947 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16018 0.16040 0.16190 0.16948 0.17979 0.18620 0.21349 0.22608 0.22802 0.23218 0.23759 0.24181 0.24737 0.24967 0.24988 0.25000 0.25002 0.25010 0.25030 0.25625 0.27447 0.28335 0.28519 0.28623 0.30835 0.31467 0.33281 0.33553 0.33680 0.33812 0.33873 0.33976 0.34048 0.34093 0.34253 0.34268 0.34268 0.34275 0.34332 0.34342 0.34510 0.34645 0.35523 0.36781 0.38562 0.39081 0.39992 0.41505 0.41711 0.42426 0.42558 0.42923 0.43790 0.44369 0.45731 0.46059 0.47157 0.48252 0.49443 0.56555 0.59313 0.76206 0.86266 0.95361 1.01135 RFO step: Lambda=-8.02671031D-08. 1 2 3 0.00167527 0.00000156 0.00000000 0.00000068 0.00000003 0.00000003 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.44771 3.46104 2.60115 1.96058 2.44537 2.44050 2.44252 2.62882 2.65949 1.93579 2.79413 2.92324 2.93208 2.94872 2.94879 2.72012 2.66250 2.08734 2.09057 2.09053 2.08992 2.09005 2.08022 2.09018 2.08995 2.08019 2.72919 2.67209 2.06238 2.69590 2.79942 2.62993 2.06855 2.70060 2.69379 2.63723 2.65341 2.06002 2.66966 2.06429 2.66645 2.06500 1.87706 2.24610 2.04531 1.99177 2.16865 2.05617 2.05836 1.95181 1.91371 1.91414 1.88283 1.88255 1.91829 2.12266 2.11656 2.04397 1.89810 1.95810 1.95833 1.87394 1.87355 1.89805 1.93462 1.90894 1.94191 1.88530 1.89852 1.89322 1.90970 1.93405 1.94214 1.88502 1.89313 1.89845 2.06758 2.10050 2.11511 2.12129 2.09240 2.06949 2.08271 2.05988 2.14060 2.07204 2.08197 2.12917 2.07412 2.14264 2.06642 2.10711 2.11355 2.06252 2.06361 2.16681 2.05276 2.07497 2.06577 2.14244 2.10490 2.06247 2.11582 2.05540 2.13264 2.09515 2.08782 2.11189 2.08347 2.06990 2.09023 2.12306 3.13776 -0.00435 0.00521 -3.13757 -3.13308 0.00733 -3.13883 0.00322 -0.00046 3.14159 -3.14114 0.00028 -0.00006 3.14136 3.13999 -0.00058 1.05231 -2.08826 -1.05558 2.08704 -3.13785 -1.06757 1.07540 -1.03210 1.03818 -3.10203 1.03923 3.10951 -1.03070 1.06244 3.13935 -1.05259 -1.06701 1.00990 3.10114 -3.11537 -1.03846 1.05278 -3.14041 -1.06372 1.05101 -1.01086 1.06583 -3.10264 1.03766 3.11435 -1.05411 0.00418 -3.13689 -3.13840 0.00372 3.13954 -0.00253 -0.00108 3.14004 3.13802 -0.00366 -0.00411 3.13740 3.14053 -0.00124 -0.00060 3.14082 0.00173 -3.13668 -3.13978 0.00500 0.01159 -3.12881 -3.13008 0.01270 -3.14088 -0.00233 0.00090 3.13944 0.00012 -3.14116 3.14129 0.00001 3.14102 -0.00105 -0.00012 3.14099 -3.14128 0.00019 0.00000 3.14147 0.00022 3.14153 -3.14087 0.00043 3.14152 0.00010 0.00004 -3.14137 3.14156 -0.00022 0.00025 -3.14153 -0.00002 -0.00002 -0.00004 0.00003 0.00008 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00005 0.00002 0.00002 -0.00007 -0.00010 -0.00004 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00006 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00008 -0.00005 -0.00008 0.00014 0.00013 0.00001 0.00001 0.00001 0.00006 0.00003 0.00014 0.00001 0.00007 0.00001 0.00002 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00005 0.00000 -0.00005 -0.00002 -0.00008 -0.00002 -0.00004 0.00017 -0.00011 -0.00006 0.00010 -0.00003 -0.00007 0.00006 -0.00008 -0.00007 0.00007 0.00006 -0.00003 -0.00012 0.00007 0.00005 0.00003 0.00001 0.00004 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00003 -0.00006 0.00003 0.00005 -0.00009 -0.00001 0.00001 -0.00001 -0.00004 0.00011 -0.00008 0.00006 -0.00008 0.00001 0.00003 -0.00006 0.00002 -0.00008 0.00009 -0.00001 -0.00004 0.00007 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00005 -0.00007 0.00002 0.00005 -0.00003 -0.00005 0.00008 0.00025 0.00001 0.00130 -0.00058 0.00161 -0.00027 0.00002 0.00005 -0.00028 -0.00025 -0.00024 -0.00022 0.00023 0.00024 0.00006 0.00024 0.00000 0.00018 0.00013 0.00031 0.00072 0.00073 0.00074 0.00069 0.00071 0.00071 0.00073 0.00075 0.00075 -0.00044 -0.00047 -0.00047 -0.00050 -0.00053 -0.00053 -0.00060 -0.00062 -0.00063 0.00040 0.00038 0.00041 0.00046 0.00044 0.00047 0.00056 0.00054 0.00057 -0.00003 0.00021 -0.00020 0.00004 -0.00009 -0.00007 0.00009 0.00010 0.00011 0.00014 -0.00014 -0.00011 -0.00019 -0.00012 -0.00020 -0.00013 0.00011 0.00049 0.00008 0.00046 0.00029 0.00217 0.00032 0.00220 0.00009 -0.00027 0.00001 -0.00035 0.00005 0.00005 0.00002 0.00002 -0.00006 -0.00008 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 3.44763 3.46099 2.60107 1.96072 2.44550 2.44051 2.44253 2.62883 2.65955 1.93582 2.79427 2.92325 2.93215 2.94873 2.94882 2.72012 2.66244 2.08732 2.09054 2.09050 2.08990 2.09002 2.08021 2.09016 2.08994 2.08016 2.72922 2.67209 2.06237 2.69590 2.79938 2.62993 2.06854 2.70061 2.69379 2.63728 2.65346 2.06003 2.66961 2.06428 2.66637 2.06498 1.87702 2.24627 2.04520 1.99170 2.16875 2.05613 2.05830 1.95187 1.91363 1.91407 1.88289 1.88262 1.91826 2.12253 2.11663 2.04402 1.89814 1.95811 1.95837 1.87394 1.87350 1.89803 1.93462 1.90895 1.94194 1.88528 1.89852 1.89320 1.90971 1.93405 1.94217 1.88500 1.89311 1.89846 2.06762 2.10053 2.11504 2.12132 2.09245 2.06941 2.08270 2.05989 2.14059 2.07200 2.08209 2.12910 2.07418 2.14257 2.06643 2.10714 2.11349 2.06255 2.06353 2.16690 2.05275 2.07494 2.06584 2.14241 2.10493 2.06243 2.11582 2.05539 2.13260 2.09520 2.08775 2.11191 2.08352 2.06987 2.09018 2.12314 3.13802 -0.00433 0.00651 -3.13815 -3.13146 0.00706 -3.13880 0.00327 -0.00073 3.14134 -3.14138 0.00005 0.00017 -3.14159 3.14004 -0.00034 1.05231 -2.08808 -1.05545 2.08735 -3.13713 -1.06683 1.07614 -1.03140 1.03889 -3.10132 1.03996 3.11026 -1.02995 1.06200 3.13888 -1.05306 -1.06751 1.00937 3.10061 -3.11597 -1.03908 1.05215 -3.14001 -1.06334 1.05141 -1.01040 1.06627 -3.10216 1.03823 3.11489 -1.05354 0.00415 -3.13668 -3.13860 0.00376 3.13945 -0.00260 -0.00099 3.14014 3.13813 -0.00352 -0.00424 3.13729 3.14034 -0.00136 -0.00080 3.14069 0.00184 -3.13619 -3.13970 0.00546 0.01188 -3.12664 -3.12977 0.01490 -3.14079 -0.00260 0.00091 3.13910 0.00017 -3.14111 3.14131 0.00003 3.14096 -0.00114 -0.00015 3.14093 -3.14128 0.00019 0.00000 3.14147 0.00024 3.14154 -3.14083 0.00047 3.14152 0.00009 0.00004 -3.14138 3.14154 -0.00021 0.00024 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.007572 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.847938e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 20 20 21 22 22 23 23 24 24 17 21 14 37 19 8 8 19 20 38 25 10 11 12 13 14 15 26 27 28 29 30 31 32 33 34 16 17 35 18 19 18 36 21 22 23 24 39 25 40 25 41 1.8244 1.8315 1.3765 1.0375 1.294 1.2915 1.2925 1.3911 1.4073 1.0244 1.4786 1.5469 1.5516 1.5604 1.5604 1.4394 1.4089 1.1046 1.1063 1.1063 1.1059 1.106 1.1008 1.1061 1.106 1.1008 1.4442 1.414 1.0914 1.4266 1.4814 1.3917 1.0946 1.4291 1.4255 1.3956 1.4041 1.0901 1.4127 1.0924 1.411 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 19 19 20 5 5 6 10 10 10 11 11 12 9 9 14 9 9 9 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 3 3 10 10 10 17 14 14 18 1 1 15 16 16 17 4 4 7 7 7 21 2 2 20 20 20 24 21 21 25 22 22 25 8 8 23 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 20 38 38 6 25 25 11 12 13 12 13 13 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 16 16 17 35 35 18 19 19 15 18 18 17 36 36 7 16 16 21 22 22 20 23 23 24 39 39 25 40 40 25 41 41 23 24 24 107.5475 128.6921 117.1879 114.1198 124.2546 117.8098 117.9356 111.8306 109.6475 109.6721 107.878 107.8623 109.9098 121.6193 121.2699 117.1107 108.7534 112.1908 112.2039 107.369 107.3466 108.7505 110.8453 109.3743 111.2632 108.0197 108.7771 108.4736 109.4178 110.8131 111.2766 108.0035 108.4684 108.7732 118.4636 120.3497 121.1867 121.541 119.8857 118.5733 119.3303 118.0223 122.6474 118.7191 119.2882 121.9927 118.8382 122.7643 118.3973 120.7286 121.0974 118.174 118.2363 124.1492 117.6144 118.8873 118.36 122.7527 120.6018 118.1706 121.2276 117.7657 122.1911 120.0432 119.6233 121.0026 119.3741 118.5963 119.7616 121.6421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 37 37 20 20 38 38 19 19 38 38 5 5 6 6 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 15 15 9 9 14 14 3 3 10 10 10 10 35 35 14 14 19 19 14 14 18 18 1 1 15 15 7 7 22 22 7 7 21 21 2 2 20 20 20 20 39 39 21 21 40 40 22 22 41 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 19 19 19 19 20 20 20 20 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 16 4 16 4 16 21 22 21 22 23 24 23 24 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 16 3 16 17 35 17 35 18 19 18 19 1 18 1 18 17 36 17 36 4 7 4 7 16 36 16 36 2 23 2 23 24 39 24 39 25 40 25 40 25 41 25 41 8 24 8 24 8 23 8 179.7806 -0.2491 0.2986 -179.7693 -179.512 0.42 -179.8415 0.1844 -0.0261 179.9998 -179.9742 0.0158 -0.0034 -180.0135 179.908 -0.0334 60.2929 -119.6485 -60.4803 119.5783 -179.7854 -61.1671 61.6161 -59.1348 59.4835 -177.7332 59.5437 178.162 -59.0548 60.8735 179.8715 -60.3091 -61.1352 57.8628 177.6822 -178.4973 -59.4993 60.3201 -179.9321 -60.9464 60.2182 -57.9182 61.0675 -177.7679 59.4536 178.4393 -60.3961 0.2394 -179.7306 -179.8168 0.2131 179.8822 -0.1449 -0.0617 179.9111 179.7951 -0.2095 -0.2354 179.76 179.9391 -0.0711 -0.0341 179.9557 0.0991 -179.7184 -179.896 0.2865 0.6642 -179.2675 -179.3406 0.7276 -179.9589 -0.1334 0.0513 179.8769 0.0067 -179.9753 179.9825 0.0005 179.9673 -0.0604 -0.0069 179.9653 -179.9821 0.0111 0.0 179.9931 0.0127 179.9963 -179.9587 0.0249 179.9957 0.006 0.0024 -179.9874 179.998 -0.0123 0.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.09889999999973 AuxInfo=1/0/N:11,12,13,24,22,18,15,23,17,25,16,10,21,20,14,19,9,1,2,7,8,3,4,5,6/E:(1,2,3)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1/rA:41ClClOO1O1O1NNCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s9;s3s10;s10;s14;s1s15;s16s17;s4s7s16;s7;s2s20;s20;s21;s22;s8s23s24;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s3;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.225897 0.000000 5.831020 7.201006 0.000000 6.325892 5.244730 2.560709 0.000000 11.636275 6.231784 9.299248 6.781421 0.000000 11.208569 5.202426 10.013346 7.458010 2.164004 0.000000 5.364393 2.993963 4.264334 2.299990 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10.973048 9.558156 12.102041 11.280546 11.303128 8.383584 9.523897 7.051687 8.395073 7.086065 5.937144 3.476719 2.182934 3.938456 1.092376 3.449399 2.175850 13.065568 12.139693 12.158827 11.263709 12.334435 10.679756 12.354824 11.303294 10.703516 10.507642 6.286110 7.904836 4.618402 5.028468 0.000000 10.152156 5.727198 7.067993 4.653471 2.444220 3.983437 4.674759 2.701382 9.902956 8.885337 11.349534 9.875179 9.879714 7.454879 9.487339 6.659740 8.882482 7.519554 5.178398 3.454206 3.895749 2.178599 3.445303 1.092751 2.167423 12.067985 11.625365 11.630276 10.124295 10.739344 8.969419 10.742931 10.132896 8.974125 10.578632 7.299829 6.038350 5.492671 2.532138 4.336210 0.000000 0.3638954 0.0760497 0.0638147 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= 275 276 276 277 278 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 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= 18145 NPrTT= 91522 LenC2= 13890 LenP2D= 42448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.09D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 275 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1985.72388581431 -1985.69205900625 0.031826808061 -1986.18421668637 -0.492157680123 -1986.11007992631 0.074136760068 -1986.26236094085 -0.152281014543 -1986.31826574480 -0.055904803952 -1986.33525403127 -0.016988286473 -1986.33833681880 -0.003082787526 -1986.33852639294 -0.000189574135 -1986.33853800207 -0.000011609132 -1986.33854131876 -0.000003316689 -1986.33840681042 0.000134508336 -1986.33841780375 -0.000010993332 -1986.33841599501 0.000001808745 -1986.33841787265 -0.000001877637 -1986.33841798596 -0.000000113319 -1986.33841798952 -0.000000003559 -1986.33841798960 -0.000000000079 -1986.33841798969 -0.000000000084 -1986.33841798973 -0.000000000045 -1986.33841799 20 1.980250204740e+03 -9.422022019166e+03 3.081305784733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00025764e+00 3.36500344e-01 -3.13423087e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008023977 0.048232355 0.002773190 0.016487849 0.047184255 0.002456681 -0.021261256 -0.040536887 -0.001929026 -0.004161182 -0.072097660 -0.004375772 -0.022559015 -0.094415731 -0.005150628 -0.062156909 0.075653530 0.006223187 0.004132672 0.000801476 -0.000057347 0.069111906 0.016305214 -0.000811822 0.000969593 0.002924138 0.000146015 -0.003196256 -0.013985798 -0.000790913 0.000791335 -0.000290461 -0.000038875 -0.004123957 -0.008580663 -0.005489333 -0.003822420 -0.009198121 0.004616062 0.009540494 0.009423843 0.000327784 0.001324003 0.016716455 0.001002329 -0.003742497 0.008321220 0.000587355 0.004042747 -0.027034801 -0.001790955 -0.012207233 -0.003996617 0.000070465 -0.003000117 0.064936751 0.004107185 0.015725450 0.006364822 -0.000026448 -0.009415619 -0.035786299 -0.001965601 0.008488181 -0.015510807 -0.001158671 -0.012615161 0.003516348 0.000542393 -0.012124724 -0.009242131 -0.000225730 0.011598621 0.000177015 -0.000280748 0.001774292 -0.005438551 -0.000375150 0.000091198 0.005059724 -0.005760323 0.000419793 0.004241724 0.006335630 0.001059545 0.005857059 -0.005427452 0.007523364 -0.003070821 0.000955090 -0.000833283 0.000159931 0.000570584 0.007414754 -0.002906208 -0.001806279 0.001416324 0.005155861 0.006060718 -0.000886833 0.000192030 -0.000476899 -0.001678697 -0.001801406 -0.000045241 0.002633313 0.004184615 0.000189548 0.012228439 0.017825679 0.000844744 -0.005218831 -0.007740211 -0.000392234 -0.004353903 0.008340516 0.000632501 0.002256945 -0.003339326 -0.000261894 0.000303100 0.003397938 0.000195880 0.094415731 0.019373656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1986.37290680777 -1986.37294871838 -0.000041910610 -1986.37294813349 0.000000584897 -1986.37294878049 -0.000000647000 -1986.37294887056 -0.000000090069 -1986.37294892364 -0.000000053088 -1986.37294892812 -0.000000004477 -1986.37294892833 -0.000000000209 -1986.37294892824 0.000000000085 -1986.37294892833 -0.000000000087 -1986.37294893 10 1.978795284984e+03 -9.360927788488e+03 3.051534161572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751481 -100.718484 -18.809638 -18.809373 -18.795789 -18.795616 -14.221317 -14.092918 -10.060787 -10.016659 -10.013254 -10.002738 -9.993770 -9.984909 -9.965465 -9.960557 -9.956579 -9.952648 -9.950682 -9.943597 -9.940008 -9.933888 -9.893538 -9.882904 -9.882863 -9.230333 -9.197455 -7.055962 -7.042541 -7.041959 -7.023311 -7.009343 -7.009188 -1.118930 -1.012962 -0.978681 -0.963772 -0.920818 -0.851375 -0.831464 -0.814807 -0.784348 -0.767374 -0.751572 -0.719197 -0.713986 -0.685970 -0.676922 -0.633251 -0.621822 -0.617106 -0.610626 -0.587501 -0.573360 -0.558307 -0.538672 -0.520946 -0.506245 -0.499811 -0.479083 -0.479026 -0.474240 -0.460782 -0.444487 -0.440824 -0.439359 -0.436582 -0.428214 -0.424790 -0.418165 -0.405070 -0.404040 -0.394594 -0.387502 -0.383444 -0.377586 -0.363149 -0.359919 -0.350091 -0.339239 -0.337779 -0.336956 -0.332292 -0.323498 -0.320355 -0.317590 -0.301001 -0.298304 -0.290271 -0.285904 -0.282869 -0.278683 -0.268287 -0.266801 -0.260597 -0.254943 -0.248071 -0.246091 -0.216214 -0.150646 -0.115106 -0.085632 -0.064420 -0.064000 -0.055360 -0.033545 -0.018140 0.029489 0.054079 0.061424 0.065040 0.079655 0.080429 0.096607 0.102742 0.108273 0.115384 0.119543 0.127228 0.128615 0.133121 0.138151 0.144462 0.148448 0.152369 0.156651 0.158917 0.167584 0.168907 0.171503 0.179088 0.181196 0.197974 0.202364 0.204705 0.209959 0.216888 0.221015 0.229212 0.234345 0.238324 0.242159 0.242742 0.246931 0.264876 0.272441 0.274083 0.278267 0.285092 0.286749 0.292175 0.297102 0.299337 0.299729 0.311644 0.312921 0.319423 0.326955 0.330767 0.333047 0.340609 0.344935 0.351134 0.352200 0.362098 0.364498 0.369508 0.370955 0.371742 0.379037 0.382803 0.388831 0.392385 0.406018 0.416143 0.416388 0.424499 0.425843 0.444941 0.447856 0.450879 0.464785 0.465062 0.498990 0.502878 0.507525 0.512390 0.516225 0.518828 0.524164 0.527411 0.537227 0.555289 0.564795 0.565906 0.576684 0.582210 0.586113 0.592319 0.607898 0.618425 0.637502 0.649743 0.657591 0.658751 0.662824 0.671486 0.683484 0.691430 0.696610 0.707634 0.722923 0.729214 0.737000 0.753118 0.776430 0.793154 0.811367 0.818422 0.845746 0.856909 0.873083 0.881084 0.890853 0.897596 0.916288 0.926696 0.933716 0.961149 0.962350 0.976315 0.993753 0.999657 1.010266 1.043834 1.052784 1.066543 1.084524 1.093323 1.105492 1.109977 1.119808 1.142809 1.147283 1.154620 1.166904 1.168640 1.174110 1.188377 1.235247 1.256059 1.257804 1.265397 1.297513 1.317342 1.332376 1.352907 1.394332 1.429782 1.463516 1.480039 1.535634 1.687652 1.744969 1.770943 5.832162 5.861443 5.869398 5.890714 5.898764 5.901859 8.821653 8.831161 22.221603 22.293794 22.473186 22.497283 22.540614 22.546607 22.582333 22.591168 22.610480 22.634266 22.639874 22.667973 22.675917 22.692736 22.703821 22.730585 22.774683 31.332711 31.474193 41.439434 41.516308 41.541634 41.549279 217.726238 217.738931 137.016828 137.016872 29.116753 29.116832 29.115354 29.117094 22.046806 22.043733 15.956590 15.956249 15.954951 15.954985 15.954382 15.955184 15.953314 15.952737 15.953986 15.953292 15.953898 15.954383 15.953032 15.960567 15.955972 15.956254 15.956430 21.398412 21.398194 20.479658 20.496878 20.498391 20.479077 20.497784 20.497555 2.494272 2.371303 2.558368 2.815861 2.123101 1.952527 1.857217 2.334579 2.296812 1.648405 1.783051 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0.27172 0.51156 0.27170 0.51090 0.27883 0.51095 0.28052 0.50848 0.22222 0.51092 0.28052 0.51090 0.27887 0.50847 0.22209 0.51318 0.19904 0.51544 0.26018 0.43754 0.16358 0.48714 0.18290 0.50178 0.16553 0.50059 0.18561 0.50496 0.20223 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052906 -0.033971 -0.415062 -0.373240 -0.201677 -0.205556 -0.457320 0.021074 0.161159 0.373557 -0.748390 -0.721222 -0.721384 -0.011687 -0.341331 0.174655 -0.226976 -0.292381 0.213491 0.652320 -0.385204 -0.273614 -0.387109 -0.382978 0.418079 0.227591 0.216715 0.216740 0.210278 0.208521 0.269300 0.208558 0.210229 0.269441 0.287780 0.224381 0.398882 0.329963 0.332688 0.313796 0.292808 0.00000 1.94801412e+00 3.25018785e-01 -3.51251798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9514 0.8261 -0.0893 5.0206 -196.3098 -166.5527 -161.9011 -8.3851 0.1171 -0.1326 -21.3886 8.3685 13.0201 -8.3851 0.1171 -0.1326 437.0171 -147.5794 12.5243 -41.1266 -12.4536 -6.8045 -34.0838 -45.5203 3.7602 -1.0936 -19667.3162 -3384.5064 -369.4692 -518.9711 235.8634 -133.6382 -81.7754 208.3885 -88.6457 -3488.4802 -2827.3333 -637.4741 -25.4075 66.4332 -8.9795 0 -1986.3729489 3.418E-9 2.217E-5 -15.9018784,6.2217779,9.6801006,-6.2341125,0.0870798,-0.0985684 C01 [X(C17H16Cl2N2O4)] 1.9480141 0.3250188 -0.0351252 @ -0.000000184 -0.000020822 0.000000199 -0.000002434 -0.000021863 -0.000000627 0.000049405 0.000036358 0.000002344 -0.000009424 -0.000075618 -0.000029103 0.000004954 -0.000021319 -0.000023695 0.000002878 0.000012915 -0.000021676 0.000014493 -0.000023553 -0.000024203 -0.000027697 -0.000023739 0.000063237 -0.000009634 0.000004135 -0.000006465 -0.000005911 0.000016758 0.000004187 0.000017329 0.000021884 0.000001540 -0.000013400 -0.000005245 -0.000009219 -0.000015812 -0.000006916 0.000012788 0.000004267 -0.000038966 0.000002591 0.000001275 0.000000313 0.000001525 -0.000007804 -0.000022095 -0.000023890 0.000009655 0.000032184 0.000001693 0.000005980 -0.000008725 -0.000013338 0.000020278 0.000085146 0.000090041 -0.000028890 -0.000005049 -0.000000263 0.000029429 0.000017504 0.000002756 0.000001902 0.000022368 0.000001908 -0.000047889 -0.000007202 -0.000001295 -0.000060529 -0.000013372 -0.000001714 0.000070588 -0.000004225 -0.000016849 -0.000004369 0.000020437 0.000001941 -0.000000548 -0.000001034 0.000014469 0.000006792 -0.000005665 -0.000014623 0.000000629 -0.000005501 0.000008538 -0.000011444 0.000013297 -0.000003988 0.000016386 0.000005683 -0.000001665 -0.000011948 0.000012685 0.000004946 0.000000152 -0.000005304 -0.000010187 0.000015795 0.000005528 -0.000000215 -0.000011417 0.000008810 -0.000002714 0.000004594 -0.000009566 0.000013030 -0.000030399 0.000002554 -0.000006916 0.000002761 0.000020252 -0.000012925 0.000010033 -0.000004553 -0.000002128 0.000006290 -0.000013076 -0.000000440 0.000003869 0.000004596 0.000000405 367.09889999999973 AuxInfo=1/0/N:11,12,13,24,22,18,15,23,17,25,16,10,21,20,14,19,9,1,2,7,8,3,4,5,6/E:(1,2,3)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1/rA:41ClClOO1O1O1NNCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s9;s3s10;s10;s14;s1s15;s16s17;s4s7s16;s7;s2s20;s20;s21;s22;s8s23s24;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s3;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189036 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H16Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.09889999999973 0 1 AuxInfo=1/0/N:11,12,13,24,22,18,15,23,17,25,16,10,21,20,14,19,9,1,2,7,8,3,4,5,6/E:(1,2,3)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1/rA:41ClClOO1O1O1NNCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s9;s3s10;s10;s14;s1s15;s16s17;s4s7s16;s7;s2s20;s20;s21;s22;s8s23s24;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s3;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5290.inp" -scrdir="/scratch/" chk=000189036-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189036 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000091 0.000030 0.076525 0.018136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.103487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2344.2254120859 298 688 298 99 99 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 0 367.09889999999973 AuxInfo=1/0/N:11,12,13,24,22,18,15,23,17,25,16,10,21,20,14,19,9,1,2,7,8,3,4,5,6/E:(1,2,3)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1/rA:41ClClOO1O1O1NNCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s9;s3s10;s10;s14;s1s15;s16s17;s4s7s16;s7;s2s20;s20;s21;s22;s8s23s24;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s3;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.052027 0.000000 6.006172 7.134633 0.000000 6.493199 5.311825 2.495988 0.000000 11.764882 6.415144 9.419938 6.950521 0.000000 11.218423 5.320232 10.112462 7.632507 2.284213 0.000000 5.477576 3.001819 4.228572 2.334388 6.433408 6.401539 0.000000 10.852847 5.262254 9.131813 6.636067 1.291458 1.292526 5.711106 0.000000 5.360088 8.847704 2.908437 5.254174 12.193753 12.655768 6.359095 11.783396 0.000000 4.124502 7.331666 2.419754 4.272637 11.072067 11.352077 4.975483 10.555399 1.546911 0.000000 5.319051 9.763914 4.438226 6.697686 13.592137 13.918156 7.537848 13.111024 1.551591 2.566212 0.000000 6.327953 9.342722 3.013046 5.360951 12.209022 12.823393 6.727913 11.890891 1.560394 2.539873 2.515705 0.000000 6.327932 9.369015 3.012553 5.363043 12.219116 12.841693 6.742282 11.905315 1.560435 2.540291 2.515488 2.555024 0.000000 4.629788 6.411604 1.376468 2.833219 9.669751 10.051572 3.766917 9.201205 2.607612 1.439425 3.923508 3.140734 3.142893 0.000000 2.794152 7.008729 3.683250 5.069589 11.516088 11.520310 5.148201 10.857419 2.576946 1.408934 2.864970 3.635512 3.635385 2.430114 0.000000 4.111642 4.971494 2.447315 2.418522 8.705573 8.855870 2.464893 8.103823 3.937817 2.512111 5.073044 4.481898 4.486918 1.444224 2.829417 0.000000 1.824449 5.743986 4.182070 4.844891 10.730498 10.510235 4.298063 9.958420 3.885746 2.463500 4.275376 4.812737 4.814144 2.805610 1.414008 2.426382 0.000000 2.783830 4.568908 3.737619 3.722269 9.339225 9.147767 2.907961 8.571518 4.435285 2.888447 5.205655 5.176238 5.180002 2.477802 2.453867 1.426611 1.391702 0.000000 5.333499 4.349134 2.838235 1.294034 7.253526 7.543534 1.391112 6.712636 5.114005 3.843655 6.399117 5.437339 5.444974 2.508106 4.309653 1.481389 3.804762 2.551454 0.000000 6.775412 2.815242 5.248460 2.932143 5.041158 5.040743 1.407340 4.305848 7.632535 6.311448 8.877488 7.899779 7.914078 5.024981 6.551592 3.821465 5.692460 4.300772 2.522605 0.000000 7.114433 1.831503 6.581340 4.346064 4.777670 4.156445 2.434333 3.754014 8.790334 7.382788 9.933644 9.122080 9.142028 6.201235 7.409457 4.873153 6.356659 5.004011 3.770801 1.429096 0.000000 7.978577 4.131157 5.346235 2.850539 4.186395 4.809431 2.502988 3.785623 8.034561 6.885679 9.410653 8.144902 8.152700 5.487172 7.375079 4.548279 6.712717 5.343912 3.078609 1.425494 2.441901 0.000000 8.478313 2.780328 7.722829 5.344974 3.644150 2.762049 3.734625 2.486285 10.079594 8.709898 11.270776 10.346911 10.366445 7.475321 8.791503 6.198436 7.752093 6.396707 4.989863 2.479495 1.395562 2.846264 0.000000 9.223130 4.634800 6.689543 4.200162 2.782752 3.654513 3.770805 2.499698 9.423030 8.289504 10.810915 9.489653 9.498324 6.887894 8.763534 5.941578 8.049744 6.667041 4.478615 2.457940 2.803298 1.404124 2.465419 0.000000 9.430547 4.091146 7.747180 5.260849 2.373992 2.376445 4.232807 1.478591 10.343152 9.091130 11.650876 10.491558 10.505993 7.750627 9.378829 6.629655 8.489286 7.100473 5.252300 2.827260 2.404226 2.433351 1.412726 1.411023 0.000000 6.403925 10.800986 5.029496 7.424540 14.367804 14.808600 8.469441 13.952872 2.174741 3.509973 1.104572 2.719807 2.723025 4.758963 3.962148 6.014699 5.374883 6.261677 7.265810 9.774708 10.887632 10.208894 12.202140 11.597743 12.507812 0.000000 4.983041 9.707525 4.899600 7.016040 13.810800 14.030074 7.655168 13.274190 2.219888 2.857952 1.106280 2.775729 3.505608 4.232778 2.823413 5.230649 4.144024 5.184520 6.604586 9.016390 9.997963 9.637983 11.352257 11.036353 11.807887 1.781435 0.000000 4.990208 9.730522 4.900238 7.019253 13.819776 14.045527 7.668007 13.286525 2.220036 2.861679 1.106259 3.505721 2.772102 4.236616 2.829499 5.237592 4.151524 5.192554 6.612275 9.028863 10.015011 9.645413 11.368820 11.044335 11.820264 1.781161 1.798461 0.000000 6.038527 9.234677 3.596605 5.688391 12.386402 12.883046 6.801580 12.006892 2.210450 2.801037 2.771536 1.105935 3.525533 3.465598 3.586870 4.607105 4.672690 5.115529 5.617583 7.995086 9.134756 8.341813 10.376388 9.680464 10.602649 3.091520 2.571964 3.807911 0.000000 7.243944 10.436386 3.878357 6.287946 13.110007 13.818704 7.783320 12.851019 2.191600 3.498709 2.721657 1.106005 2.780728 4.163519 4.540208 5.545494 5.804020 6.242748 6.465534 8.926922 10.178346 9.095081 11.383273 10.418415 11.471781 2.456994 3.074868 3.743415 1.789721 0.000000 6.726293 8.966902 2.317055 4.581557 11.334383 12.079598 6.200790 11.092632 2.211891 2.800591 3.491987 1.100808 2.814164 2.859192 4.077081 4.174452 5.060450 5.125204 4.867723 7.259124 8.549180 7.352768 9.703440 8.657969 9.730827 3.727990 3.806946 4.382194 1.794050 1.790697 0.000000 7.244602 10.459885 3.877648 6.289329 13.118846 13.835268 7.795574 12.863893 2.192251 3.499435 2.722544 2.781060 1.106074 4.165177 4.540746 5.549588 5.805703 6.246139 6.471758 8.939294 10.195999 9.101626 11.400728 10.425820 11.484560 2.461687 3.746197 3.070447 3.792169 2.547940 3.145539 0.000000 6.038268 9.280885 3.596590 5.692644 12.404481 12.915209 6.826678 12.032352 2.210090 2.801668 2.770216 3.525279 1.105957 3.469427 3.586397 4.616008 4.675147 5.122355 5.631000 8.020137 9.169687 8.355801 10.410627 9.696011 10.628073 3.095326 3.805007 2.566832 4.385623 3.791288 3.838481 1.789610 0.000000 6.725501 8.994213 2.316258 4.583636 11.345059 12.098911 6.216098 11.107934 2.212081 2.800565 3.491934 2.814986 1.100787 2.861125 4.076392 4.179306 5.061089 5.128329 4.875858 7.274443 8.570310 7.361105 9.724134 8.667216 9.746209 3.730802 4.382346 3.803878 3.839067 3.146690 2.626229 1.790679 1.794006 0.000000 2.884908 7.901619 4.581051 6.143130 12.597366 12.554149 6.208913 11.919917 2.781214 2.169910 2.437460 3.892938 3.890754 3.430314 1.091363 3.920090 2.160245 3.423594 5.400741 7.615374 8.422593 8.463725 9.812118 9.849887 10.441710 3.519051 2.221844 2.226655 3.765359 4.623634 4.573982 4.622655 3.760900 4.571595 0.000000 2.874329 3.604834 4.657246 4.122026 8.898185 8.469799 2.637442 8.019057 5.528344 3.981844 6.247987 6.240063 6.243150 3.490563 3.429024 2.218935 2.141039 1.094629 2.837067 3.901866 4.320002 5.137128 5.708916 6.353112 6.578685 7.318815 6.170232 6.178089 6.123063 7.316553 6.149378 7.319439 6.128791 6.151767 4.297285 0.000000 6.404676 6.579782 1.037495 1.546244 8.404577 9.174323 3.589851 8.157653 3.936910 3.274975 5.454328 3.968475 3.967127 1.957596 4.387701 2.432629 4.604562 3.852355 2.236622 4.431480 5.817521 4.378185 6.875776 5.694101 6.800301 6.066653 5.874490 5.874970 4.463447 4.823958 3.155702 4.822420 4.462214 3.153731 5.373251 4.597997 0.000000 4.744752 2.396196 4.762535 3.232172 7.023816 6.673965 1.024374 6.159383 6.505145 5.020025 7.523391 6.993921 7.013699 4.021780 4.906264 2.588871 3.836415 2.482381 2.070446 2.051388 2.522968 3.371704 3.917407 4.509241 4.709598 8.523148 7.551786 7.569371 6.972713 8.077549 6.609745 8.094635 7.007332 6.630462 5.904208 1.874863 4.293552 0.000000 8.026291 4.980015 4.562164 2.121426 4.859185 5.785511 2.737736 4.675413 7.373295 6.366369 8.817778 7.400668 7.402313 4.931239 7.041826 4.241101 6.578881 5.278672 2.780464 2.165094 3.425507 1.090118 3.936196 2.178768 3.431008 9.541037 9.111052 9.114157 7.681391 8.293888 6.541022 8.294852 7.685068 6.542500 8.130969 5.297470 3.545776 3.738954 0.000000 8.928382 2.929260 8.719368 6.387646 3.972809 2.422290 4.616833 2.690538 10.973047 9.558156 12.102041 11.280546 11.303128 8.383584 9.523896 7.051687 8.395072 7.086064 5.937143 3.476718 2.182934 3.938456 1.092376 3.449399 2.175850 13.065567 12.139692 12.158826 11.263709 12.334435 10.679755 12.354825 11.303294 10.703516 10.507641 6.286110 7.904835 4.618402 5.028468 0.000000 10.152157 5.727198 7.067993 4.653472 2.444219 3.983437 4.674760 2.701382 9.902956 8.885337 11.349534 9.875179 9.879714 7.454879 9.487339 6.659741 8.882483 7.519555 5.178398 3.454206 3.895749 2.178599 3.445304 1.092751 2.167423 12.067986 11.625365 11.630277 10.124295 10.739345 8.969419 10.742932 10.132896 8.974126 10.578633 7.299830 6.038351 5.492671 2.532138 4.336210 0.000000 C17H16Cl2N2O4 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 0 367.09889999999973 AuxInfo=1/0/N:11,12,13,24,22,18,15,23,17,25,16,10,21,20,14,19,9,1,2,7,8,3,4,5,6/E:(1,2,3)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1/rA:41ClClOO1O1O1NNCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s9;s3s10;s10;s14;s1s15;s16s17;s4s7s16;s7;s2s20;s20;s21;s22;s8s23s24;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s3;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3638954 0.0760497 0.0638147 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= 18145 NPrTT= 91522 LenC2= 13890 LenP2D= 42448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.09D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 275 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1985.75801316331 -1984.44841355397 1.309599609342 -1979.51807936695 4.930334187016 -1985.78340049823 -6.265321131274 -1986.28315081039 -0.499750312169 -1986.12973654296 0.153414267436 -1986.22839840895 -0.098661865996 -1986.36464529332 -0.136246884366 -1986.36958537834 -0.004940085021 -1986.37286124121 -0.003275862871 -1986.37298918645 -0.000127945237 -1986.37299573529 -0.000006548837 -1986.37292959623 0.000066139059 -1986.37292739436 0.000002201870 -1986.37292329839 0.000004095966 -1986.37292563190 -0.000002333512 -1986.37293936332 -0.000013731418 -1986.37293977224 -0.000000408920 -1986.37293978617 -0.000000013928 -1986.37293978701 -0.000000000840 -1986.37293978720 -0.000000000186 -1986.37293978718 0.000000000015 -1986.37293979 22 1.978795313403e+03 -9.360927574942e+03 3.051533909666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 402653184 MDV= 402469819 LenX= 402469819 LenY= 402380574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.44D+03 2.37D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 7.71D+02 8.29D+00. 123 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.27D+00 2.25D-01. 123 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.21D-03 5.60D-03. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.49D-07 5.78D-05. 28 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 9.34D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.38D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 619 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.191 -12.589 273.489 -0.126 0.484 110.106 776.621 -18.676 656.506 -0.143 2.284 168.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5951.400S 2017-10-24T21:14:01.000+02:00 -100.75148 -100.71849 -18.80964 -18.80937 -18.79579 -18.79562 -14.22132 -14.09292 -10.06079 -10.01666 -10.01326 -10.00274 -9.99377 -9.98491 -9.96547 -9.96057 -9.95658 -9.95265 -9.95068 -9.94360 -9.94001 -9.93388 -9.89353 -9.88290 -9.88286 -9.23033 -9.19746 -7.05596 -7.04254 -7.04196 -7.02332 -7.00935 -7.00919 -1.11893 -1.01296 -0.97868 -0.96377 -0.92082 -0.85138 -0.83147 -0.81481 -0.78435 -0.76737 -0.75157 -0.71920 -0.71399 -0.68597 -0.67692 -0.63325 -0.62182 -0.61710 -0.61063 -0.58750 -0.57336 -0.55831 -0.53867 -0.52095 -0.50625 -0.49981 -0.47908 -0.47903 -0.47424 -0.46078 -0.44449 -0.44083 -0.43936 -0.43658 -0.42822 -0.42479 -0.41817 -0.40507 -0.40404 -0.39459 -0.38750 -0.38344 -0.37759 -0.36315 -0.35992 -0.35009 -0.33923 -0.33778 -0.33695 -0.33229 -0.32350 -0.32036 -0.31759 -0.30100 -0.29830 -0.29027 -0.28591 -0.28287 -0.27868 -0.26829 -0.26680 -0.26060 -0.25494 -0.24807 -0.24609 -0.21622 -0.15065 -0.11511 -0.08563 -0.06442 -0.06401 -0.05537 -0.03355 -0.01815 0.02949 0.05408 0.06142 0.06504 0.07965 0.08042 0.09660 0.10274 0.10827 0.11539 0.11954 0.12723 0.12862 0.13312 0.13815 0.14446 0.14846 0.15237 0.15665 0.15892 0.16758 0.16891 0.17151 0.17909 0.18119 0.19797 0.20235 0.20472 0.20996 0.21688 0.22101 0.22921 0.23434 0.23832 0.24214 0.24274 0.24693 0.26487 0.27243 0.27408 0.27827 0.28509 0.28676 0.29217 0.29711 0.29934 0.29973 0.31163 0.31292 0.31942 0.32695 0.33076 0.33304 0.34061 0.34492 0.35113 0.35220 0.36210 0.36449 0.36949 0.37095 0.37174 0.37904 0.38280 0.38884 0.39239 0.40602 0.41616 0.41637 0.42451 0.42583 0.44494 0.44786 0.45088 0.46479 0.46507 0.49900 0.50288 0.50753 0.51239 0.51623 0.51884 0.52417 0.52741 0.53723 0.55530 0.56481 0.56591 0.57669 0.58221 0.58611 0.59232 0.60789 0.61841 0.63750 0.64974 0.65759 0.65875 0.66282 0.67148 0.68347 0.69143 0.69662 0.70766 0.72292 0.72921 0.73701 0.75311 0.77642 0.79315 0.81136 0.81841 0.84574 0.85690 0.87308 0.88108 0.89085 0.89759 0.91628 0.92669 0.93371 0.96117 0.96235 0.97631 0.99374 0.99966 1.01026 1.04383 1.05278 1.06652 1.08453 1.09332 1.10547 1.10996 1.11982 1.14281 1.14729 1.15462 1.16691 1.16861 1.17411 1.18834 1.23525 1.25607 1.25780 1.26539 1.29751 1.31733 1.33237 1.35291 1.39433 1.42977 1.46351 1.48004 1.53563 1.68766 1.74497 1.77096 5.83217 5.86142 5.86940 5.89071 5.89875 5.90186 8.82165 8.83116 22.22160 22.29379 22.47318 22.49728 22.54061 22.54661 22.58233 22.59117 22.61048 22.63427 22.63988 22.66797 22.67592 22.69273 22.70382 22.73058 22.77468 31.33271 31.47419 41.43943 41.51630 41.54163 41.54928 217.72623 217.73893 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052902 -0.033975 -0.415076 -0.373252 -0.201679 -0.205557 -0.457327 0.021076 0.161156 0.373499 -0.748320 -0.721247 -0.721268 -0.011807 -0.341224 0.174716 -0.226965 -0.292414 0.213495 0.652345 -0.385203 -0.273619 -0.387114 -0.383002 0.418099 0.227587 0.216699 0.216720 0.210278 0.208535 0.269283 0.208531 0.210206 0.269408 0.287785 0.224390 0.398884 0.329966 0.332680 0.313794 0.292814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C -0.052902 -0.033975 -0.016192 -0.373252 -0.201679 -0.205557 -0.127360 0.021076 0.161156 0.373499 -0.087314 -0.033151 -0.033123 -0.011807 -0.053439 0.174716 -0.226965 -0.068024 0.213495 0.652345 -0.385203 0.059062 -0.073319 -0.090188 0.418099 0.00000 -1.95031028e+00 3.10922160e-01 5.40364719e-03 4.58191115e+02 -1.25885350e+01 2.73488748e+02 -1.26144898e-01 4.84092486e-01 1.10106108e+02 -7.6620 -0.0023 -0.0018 0.0011 2.5903 2.7442 12.5253 22.4693 45.9450 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 12.4326 22.4609 45.9380 52.8910 63.2727 72.7940 106.5808 123.9870 125.2400 139.9345 156.5969 166.7189 169.7268 176.5474 197.5633 201.0765 244.3644 251.1615 287.0257 288.7902 324.4423 325.9453 327.3711 338.9078 354.7197 364.2009 398.7423 400.5995 404.4064 411.1454 447.9376 454.9850 463.0773 515.1351 515.5883 527.7555 531.6825 567.6115 597.8976 634.7120 675.1254 688.6191 692.4146 700.6584 714.7271 730.6071 745.8927 779.9860 781.2621 815.3231 835.7653 858.1469 860.3579 872.5122 903.6668 916.0941 918.7427 925.0584 937.5667 940.5781 951.0791 1011.9281 1020.4915 1022.2400 1032.7887 1098.3079 1099.1813 1128.8939 1140.3725 1181.3579 1201.5038 1205.4236 1218.2269 1240.6688 1247.1511 1260.2127 1285.2973 1302.9774 1339.0572 1362.1759 1374.0967 1377.0436 1386.5928 1391.7543 1404.2712 1408.9147 1420.3315 1429.0064 1457.0916 1466.5301 1472.8121 1476.8258 1481.1275 1490.8041 1506.1899 1530.1397 1562.9916 1579.1615 1588.4100 1609.1313 1625.5591 2744.0718 2970.5729 2980.4390 2983.8095 3064.1929 3068.4353 3069.1925 3078.4817 3114.6861 3117.6767 3141.4723 3184.2441 3187.2492 3189.9563 3205.6010 3490.6404 9.9861 7.2269 9.6642 6.3838 5.4620 5.1430 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