Gaussian 09 GINC-KIMIK2022 CBGUSER 000271852 EM64L-G09RevD.01 15-Mar-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 383.1677999999998 0 1 AuxInfo=1/0/N:20,21,25,15,16,18,19,23,24,10,11,13,14,12,17,22,1,2,8,9,7,6,4,5,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.2,20.2,23.1,24.1/rA:45ClClSO1O1NNN2N2CCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s6;s6;s6;s1s10;s2s11;s12;s12;s3;s15s17;s16s17;s13;s14;s7s8s9;s8;s9;s23s24;s10;s10;s11;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19968.inp" -scrdir="/scratch/" chk=000271852.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 000271852 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 35 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 R45 R46 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 23 23 24 24 25 13 14 4 5 7 17 10 11 12 22 42 22 23 22 24 13 26 27 14 28 29 15 16 20 30 21 31 18 32 19 33 18 19 34 35 36 37 38 39 40 41 25 43 25 44 45 1.8119 1.8122 1.4512 1.4378 1.7652 1.6947 1.4811 1.4813 1.3935 1.3843 1.0365 1.3882 1.3564 1.3914 1.3517 1.5425 1.1143 1.1186 1.5425 1.1141 1.1188 1.4213 1.4244 1.5122 1.117 1.5123 1.117 1.3876 1.0869 1.3851 1.0869 1.4049 1.4051 1.0998 1.0984 1.1012 1.0988 1.0981 1.1009 1.0988 1.0982 1.4015 1.0976 1.4064 1.0983 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 4 4 5 5 7 10 10 11 3 3 22 22 22 6 6 6 13 13 26 6 6 6 14 14 28 6 6 15 1 1 1 10 10 20 2 2 2 11 11 21 12 12 18 12 12 19 3 3 18 15 15 17 16 16 17 13 13 13 36 36 37 14 14 14 39 39 40 7 7 8 8 8 25 9 9 25 23 23 24 3 3 3 3 3 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 7 17 7 17 17 11 12 12 22 42 42 23 24 13 26 27 26 27 27 14 28 29 28 29 29 15 16 16 10 20 30 20 30 30 11 21 31 21 31 31 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 8 9 9 25 43 43 25 44 44 24 45 45 119.7693 98.9744 110.1791 108.2112 112.078 105.9506 116.5366 121.8076 121.6556 124.8967 118.9857 115.6499 116.5932 116.6997 111.1147 110.0135 109.7373 110.2265 110.0486 105.5539 110.9329 110.0847 109.7492 110.2881 110.0992 105.5513 120.602 120.5065 118.8915 105.6483 107.8664 106.2138 114.3615 111.0567 111.1595 105.7519 107.8503 106.1887 114.3187 111.0091 111.1931 120.0289 120.9422 119.0263 119.8927 120.8658 119.2393 120.6964 120.2382 119.0596 120.9737 119.5123 119.5136 121.1516 119.3677 119.4788 111.3196 111.3803 112.5777 106.8861 106.3913 107.9781 111.3633 111.3642 112.5538 106.9284 106.389 107.9361 117.7427 117.9471 124.3014 122.4612 115.8877 121.651 122.3853 116.0751 121.5396 117.5469 121.3273 121.1253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 5 5 17 17 4 4 5 5 7 7 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 3 3 42 42 23 23 22 22 24 24 22 22 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 16 16 6 6 15 15 1 1 1 10 10 10 30 30 30 2 2 2 11 11 11 31 31 31 12 12 32 32 12 12 33 33 3 3 19 19 3 3 18 18 8 8 43 43 9 9 44 44 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 7 7 7 7 7 7 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 22 22 22 22 22 22 23 23 22 22 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 22 42 22 42 22 42 18 19 18 19 18 19 13 26 27 13 26 27 14 28 29 14 28 29 15 16 15 16 8 9 8 9 7 9 25 43 7 8 25 44 1 20 30 1 20 30 1 20 30 2 21 31 2 21 31 2 21 31 18 32 18 32 19 33 19 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 24 45 24 45 23 45 23 45 176.7349 -11.4705 -57.7353 114.0592 62.6335 -125.572 160.7571 -18.3679 24.7106 -154.4144 -93.1085 87.7664 -99.2884 23.0614 138.7752 80.5728 -157.0773 -41.3636 -99.4776 22.8765 138.6347 80.6609 -156.985 -41.2268 -176.914 3.039 2.9402 -177.1068 -8.2779 172.7569 179.6828 0.7176 179.74 -1.3666 0.7487 -179.3267 179.9501 1.0588 -0.1189 179.7836 -170.3014 71.2359 -55.5575 67.4722 -50.9906 -177.784 -48.5464 -167.0091 66.1975 -169.292 72.2203 -54.5436 68.4723 -50.0155 -176.7793 -47.609 -166.0968 67.1394 -179.6988 0.9009 0.3475 -179.0528 179.5919 0.1302 -0.4544 -179.9161 58.2375 177.4234 -61.1261 175.4349 -65.3792 56.0714 -57.8248 61.3612 -177.1883 58.1909 177.4487 -61.1839 175.4813 -65.2608 56.1066 -57.85 61.4078 -177.2247 0.0387 -179.7466 179.4504 -0.3349 0.1774 179.6784 179.6479 -0.8511 -179.4552 0.3301 -0.32 179.4653 179.3498 -0.1507 0.2105 -179.29 0.0886 -179.6554 -179.8316 0.4243 -0.4233 179.3213 179.6794 -0.576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 20503 NPrTT= 101158 LenC2= 16529 LenP2D= 49248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.58D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00239 0.00300 0.00570 0.00604 0.00815 0.00847 0.00997 0.01010 0.01492 0.01816 0.01855 0.01942 0.01969 0.01986 0.02026 0.02046 0.02061 0.02090 0.02106 0.02118 0.02152 0.02164 0.02173 0.02224 0.02556 0.02736 0.03469 0.03773 0.04185 0.04811 0.05080 0.05234 0.05264 0.05460 0.05566 0.05682 0.05700 0.05851 0.05895 0.09260 0.09527 0.09672 0.10287 0.10334 0.10772 0.13058 0.13066 0.13193 0.13850 0.15237 0.15748 0.15989 0.15998 0.15999 0.16000 0.16001 0.16004 0.16006 0.16008 0.16018 0.16049 0.16089 0.16288 0.17134 0.17577 0.19174 0.21632 0.22007 0.22034 0.22125 0.22225 0.22668 0.23155 0.23231 0.23413 0.23609 0.24697 0.24919 0.25017 0.25121 0.25186 0.25309 0.25998 0.28160 0.28371 0.28575 0.30889 0.31135 0.31215 0.31733 0.31809 0.31976 0.32029 0.32316 0.32836 0.33555 0.33572 0.33606 0.33796 0.33825 0.33857 0.33867 0.33889 0.33936 0.33960 0.34399 0.34919 0.35016 0.35282 0.35588 0.37406 0.40061 0.41498 0.41824 0.42132 0.43795 0.43881 0.44352 0.45291 0.46162 0.46878 0.47059 0.47783 0.48661 0.51644 0.53597 0.55500 0.98124 RFO step: Lambda=-3.83084594D-07. 1 2 3 0.00193139 0.00000134 0.00000000 0.00000347 0.00000338 0.00000338 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 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.61774 3.61829 3.07499 3.05795 3.52499 3.51405 2.79097 2.79093 2.65657 2.61934 1.94277 2.59565 2.57436 2.60026 2.57300 2.92699 2.08492 2.08816 2.92608 2.08491 2.08820 2.71065 2.70968 2.88575 2.08123 2.88617 2.08090 2.65376 2.06471 2.65445 2.06449 2.65317 2.65430 2.06595 2.06865 2.08292 2.09124 2.08678 2.08314 2.09146 2.08672 2.67158 2.07054 2.67389 2.07034 2.06374 2.11937 1.74145 1.89750 1.92835 1.91810 1.83305 2.06159 2.11166 2.10990 2.17197 1.94325 2.05744 2.01782 2.02180 1.95930 1.90037 1.93437 1.89450 1.91048 1.86178 1.95743 1.90089 1.93460 1.89474 1.91108 1.86219 2.11252 2.11239 2.05826 1.84728 1.89766 1.80591 2.01020 1.94076 1.94708 1.84942 1.89779 1.80531 2.00963 1.93958 1.94730 2.11635 2.10972 2.05712 2.11356 2.11060 2.05902 2.08365 2.05707 2.14158 2.06706 2.11879 2.09723 2.06951 2.11240 2.10096 1.93355 1.91348 1.94123 1.88312 1.89054 1.90064 1.93445 1.91309 1.94112 1.88349 1.89038 1.90002 2.06112 2.01363 2.20796 2.14392 2.02302 2.11624 2.13895 2.02229 2.12187 2.03559 2.12273 2.12486 -2.94698 -0.30705 -0.69557 1.94436 1.37189 -2.27136 2.84326 -0.25445 0.48550 -2.61221 -1.58885 1.59662 -1.75062 0.34753 2.39021 1.38128 -2.80375 -0.76107 -1.77291 0.32469 2.36831 1.37836 -2.80722 -0.76360 -3.10557 0.03120 0.02606 -3.12035 -0.42584 2.74684 -3.03603 0.13665 -3.11560 -0.00895 0.01945 -3.12615 3.09445 -0.01303 0.02544 -3.12936 -3.01667 1.16963 -1.06711 1.16496 -0.93193 3.11452 -0.86089 -2.95778 1.08866 -3.00287 1.18208 -1.05342 1.17914 -0.91910 3.12859 -0.84766 -2.94590 1.10179 3.13977 0.00045 0.00285 -3.13647 3.13758 -0.00516 -0.00868 3.13176 1.03831 3.11473 -1.06542 3.10731 -1.09946 1.00358 -0.94230 1.13412 -3.04603 1.03485 3.11204 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0.00014 0.00012 -0.00030 0.00017 -0.00009 0.00004 0.00004 -0.00011 0.00012 0.00000 0.00008 0.00016 0.00001 -0.00011 -0.00009 -0.00006 0.00005 0.00013 0.00007 -0.00010 -0.00010 -0.00006 -0.00003 0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00010 -0.00225 -0.00012 -0.00247 0.00024 -0.00211 0.00149 0.00163 0.00166 0.00179 0.00139 0.00153 -0.00030 -0.00009 -0.00015 -0.00008 0.00013 0.00008 0.00020 0.00040 0.00024 -0.00002 0.00018 0.00002 -0.00002 0.00020 0.00021 0.00043 -0.00136 -0.00214 0.00133 0.00055 -0.00038 0.00049 -0.00007 -0.00041 0.00042 -0.00043 -0.00006 0.00033 0.00026 0.00016 0.00024 0.00006 -0.00004 0.00004 0.00016 0.00006 0.00014 0.00135 0.00123 0.00119 0.00105 0.00094 0.00089 0.00135 0.00123 0.00119 0.00004 -0.00002 -0.00017 -0.00023 -0.00001 0.00008 0.00020 0.00030 0.00047 0.00049 0.00052 0.00066 0.00068 0.00071 0.00049 0.00051 0.00054 0.00035 0.00034 0.00040 0.00053 0.00052 0.00058 0.00049 0.00048 0.00054 0.00005 -0.00016 0.00011 -0.00010 -0.00011 0.00003 -0.00020 -0.00007 0.00019 0.00041 0.00004 0.00025 -0.00015 -0.00029 -0.00001 -0.00015 -0.00035 -0.00018 0.00001 0.00017 0.00042 0.00025 0.00001 -0.00016 -0.00017 -0.00019 -0.00056 -0.00043 0.00064 0.00010 0.00020 0.00022 0.00001 -0.00048 -0.00001 0.00013 -0.00009 0.00019 -0.00019 -0.00019 -0.00004 0.00003 -0.00021 -0.00003 0.00004 0.00006 -0.00001 -0.00016 -0.00004 -0.00017 -0.00003 0.00003 -0.00003 0.00006 -0.00003 -0.00002 -0.00007 -0.00001 -0.00002 0.00005 0.00001 0.00003 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00018 -0.00019 -0.00017 0.00012 0.00038 0.00002 0.00004 -0.00010 0.00006 -0.00032 -0.00019 0.00031 0.00003 -0.00002 -0.00001 0.00001 0.00006 0.00014 0.00000 -0.00020 0.00004 0.00004 0.00005 0.00015 -0.00001 -0.00029 -0.00002 -0.00014 0.00016 0.00014 0.00007 0.00004 0.00000 -0.00020 -0.00003 0.00015 0.00006 -0.00002 0.00006 -0.00028 0.00005 -0.00009 -0.00008 0.00017 -0.00008 -0.00011 0.00019 0.00008 -0.00034 0.00025 -0.00012 0.00001 0.00011 -0.00012 0.00005 0.00007 0.00013 0.00033 0.00003 -0.00017 -0.00020 -0.00013 0.00011 0.00034 0.00002 -0.00017 -0.00018 -0.00013 0.00005 0.00010 -0.00011 0.00006 -0.00008 0.00002 0.00012 -0.00006 -0.00005 -0.00006 0.00005 0.00001 -0.00200 -0.00232 -0.00227 -0.00259 -0.00176 -0.00207 0.00130 0.00144 0.00137 0.00151 0.00103 0.00117 -0.00075 -0.00059 -0.00079 -0.00048 -0.00031 -0.00052 0.00042 0.00066 0.00035 0.00014 0.00038 0.00008 0.00026 0.00021 0.00054 0.00049 0.00124 -0.00027 0.00172 0.00021 -0.00114 0.00057 -0.00023 -0.00060 0.00129 -0.00037 -0.00017 0.00044 0.00024 0.00006 0.00027 0.00015 -0.00003 0.00018 0.00031 0.00013 0.00035 0.00113 0.00092 0.00106 0.00095 0.00074 0.00088 0.00123 0.00102 0.00115 -0.00013 -0.00020 -0.00008 -0.00015 0.00018 0.00024 0.00013 0.00019 0.00033 0.00041 0.00048 0.00056 0.00064 0.00071 0.00025 0.00033 0.00040 0.00023 0.00030 0.00037 0.00049 0.00056 0.00063 0.00019 0.00026 0.00033 -0.00003 -0.00008 0.00004 -0.00001 -0.00007 0.00005 -0.00013 0.00000 0.00025 0.00030 0.00009 0.00014 -0.00019 -0.00031 -0.00004 -0.00016 -0.00024 -0.00006 0.00015 0.00034 0.00045 0.00026 -0.00019 -0.00037 3.61757 3.61810 3.07443 3.05753 3.52563 3.51415 2.79118 2.79115 2.65658 2.61886 1.94277 2.59578 2.57427 2.60046 2.57281 2.92680 2.08489 2.08819 2.92587 2.08488 2.08824 2.71071 2.70967 2.88560 2.08119 2.88601 2.08087 2.65378 2.06467 2.65452 2.06446 2.65314 2.65423 2.06594 2.06863 2.08297 2.09124 2.08681 2.08317 2.09147 2.08675 2.67153 2.07055 2.67392 2.07037 2.06374 2.11919 1.74126 1.89733 1.92847 1.91848 1.83306 2.06163 2.11156 2.10996 2.17165 1.94306 2.05775 2.01784 2.02178 1.95929 1.90038 1.93443 1.89464 1.91048 1.86158 1.95747 1.90093 1.93465 1.89489 1.91108 1.86189 2.11250 2.11225 2.05843 1.84741 1.89773 1.80596 2.01020 1.94055 1.94706 1.84957 1.89785 1.80529 2.00969 1.93930 1.94735 2.11626 2.10964 2.05729 2.11348 2.11049 2.05921 2.08372 2.05673 2.14184 2.06693 2.11881 2.09734 2.06939 2.11246 2.10103 1.93368 1.91380 1.94125 1.88295 1.89034 1.90051 1.93456 1.91343 1.94113 1.88332 1.89020 1.89988 2.06117 2.01373 2.20785 2.14398 2.02294 2.11626 2.13906 2.02222 2.12183 2.03552 2.12278 2.12488 -2.94898 -0.30937 -0.69784 1.94177 1.37014 -2.27344 2.84456 -0.25301 0.48687 -2.61070 -1.58783 1.59779 -1.75138 0.34694 2.38942 1.38080 -2.80406 -0.76159 -1.77250 0.32535 2.36867 1.37850 -2.80684 -0.76352 -3.10531 0.03141 0.02660 -3.11986 -0.42460 2.74656 -3.03431 0.13686 -3.11673 -0.00838 0.01922 -3.12675 3.09574 -0.01340 0.02527 -3.12893 -3.01643 1.16968 -1.06684 1.16511 -0.93196 3.11470 -0.86058 -2.95765 1.08901 -3.00173 1.18300 -1.05236 1.18009 -0.91835 3.12947 -0.84643 -2.94488 1.10294 3.13965 0.00025 0.00278 -3.13662 3.13776 -0.00493 -0.00856 3.13195 1.03865 3.11514 -1.06494 3.10787 -1.09882 1.00429 -0.94204 1.13445 -3.04563 1.03508 3.11234 -1.06885 3.10682 -1.09911 1.00289 -0.94504 1.13222 -3.04896 0.00423 3.13012 -3.13949 -0.01360 0.00709 3.12231 -3.13344 -0.01822 -3.10124 0.05585 -0.00592 -3.13201 3.09630 -0.01910 0.00030 -3.11510 -0.00826 3.13788 3.13793 0.00089 -0.01551 3.12153 3.13940 -0.00675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000028 0.007776 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.526243e-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 R43 R44 R45 R46 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 23 23 24 24 25 13 14 4 5 7 17 10 11 12 22 42 22 23 22 24 13 26 27 14 28 29 15 16 20 30 21 31 18 32 19 33 18 19 34 35 36 37 38 39 40 41 25 43 25 44 45 1.9144 1.9147 1.6272 1.6182 1.8653 1.8596 1.4769 1.4769 1.4058 1.3861 1.0281 1.3736 1.3623 1.376 1.3616 1.5489 1.1033 1.105 1.5484 1.1033 1.105 1.4344 1.4339 1.5271 1.1013 1.5273 1.1012 1.4043 1.0926 1.4047 1.0925 1.404 1.4046 1.0933 1.0947 1.1022 1.1066 1.1043 1.1023 1.1068 1.1042 1.4137 1.0957 1.415 1.0956 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 4 4 5 5 7 10 10 11 3 3 22 22 22 6 6 6 13 13 26 6 6 6 14 14 28 6 6 15 1 1 1 10 10 20 2 2 2 11 11 21 12 12 18 12 12 19 3 3 18 15 15 17 16 16 17 13 13 13 36 36 37 14 14 14 39 39 40 7 7 8 8 8 25 9 9 25 23 23 24 3 3 3 3 3 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 7 17 7 17 17 11 12 12 22 42 42 23 24 13 26 27 26 27 27 14 28 29 28 29 29 15 16 16 10 20 30 20 30 30 11 21 31 21 31 31 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 8 9 9 25 43 43 25 44 44 24 45 45 121.431 99.7777 108.7188 110.4862 109.8992 105.0258 118.1204 120.989 120.8882 124.4445 111.3401 117.8823 115.6124 115.8405 112.2596 108.8834 110.8315 108.5471 109.4624 106.6721 112.1523 108.9128 110.8446 108.5606 109.497 106.6954 121.0383 121.0313 117.9298 105.8411 108.7281 103.4711 115.1759 111.1973 111.5596 105.9641 108.7356 103.4367 115.1434 111.1299 111.5721 121.2579 120.8778 117.8642 121.0982 120.9285 117.9732 119.3841 117.8616 122.7038 118.4336 121.3979 120.1623 118.5743 121.0319 120.3763 110.7842 109.6341 111.2241 107.8947 108.32 108.8986 110.8357 109.6118 111.2179 107.9161 108.3109 108.863 118.0934 115.3725 126.5066 122.8375 115.9105 121.2516 122.5527 115.8685 121.5744 116.6306 121.6233 121.7456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4 4 5 5 17 17 4 4 5 5 7 7 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 3 3 42 42 23 23 22 22 24 24 22 22 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 16 16 6 6 15 15 1 1 1 10 10 10 30 30 30 2 2 2 11 11 11 31 31 31 12 12 32 32 12 12 33 33 3 3 19 19 3 3 18 18 8 8 43 43 9 9 44 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 7 7 7 7 7 7 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 22 22 22 22 22 22 23 23 22 22 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 22 42 22 42 22 42 18 19 18 19 18 19 13 26 27 13 26 27 14 28 29 14 28 29 15 16 15 16 8 9 8 9 7 9 25 43 7 8 25 44 1 20 30 1 20 30 1 20 30 2 21 31 2 21 31 2 21 31 18 32 18 32 19 33 19 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 24 45 24 45 23 45 23 -168.8493 -17.5926 -39.8532 111.4035 78.6038 -130.1395 162.907 -14.5787 27.8173 -149.6684 -91.0347 91.4796 -100.3034 19.912 136.9492 79.1414 -160.6432 -43.606 -101.5805 18.6036 135.6944 78.9741 -160.8418 -43.751 -177.9363 1.7876 1.4931 -178.783 -24.3987 157.3822 -173.9516 7.8293 -178.5107 -0.5127 1.1142 -179.1151 177.2989 -0.7464 1.4577 -179.2992 -172.8424 67.0146 -61.1412 66.7474 -53.3956 178.4486 -49.3254 -169.4684 62.3758 -172.0516 67.7283 -60.3563 67.5598 -52.6604 179.255 -48.5672 -168.7874 63.128 179.8958 0.0255 0.1635 -179.7067 179.7701 -0.2957 -0.4976 179.4365 59.491 178.4609 -61.0442 178.0358 -62.9942 57.5006 -53.9896 64.9804 -174.5247 59.2927 178.3068 -61.2616 177.9793 -63.0066 57.4251 -54.1576 64.8566 -174.7118 0.2437 179.3474 -179.8822 -0.7785 0.4105 178.8923 -179.5255 -1.0437 -177.7021 3.1827 -0.3438 -179.459 177.4156 -1.0765 0.0192 -178.4729 -0.4596 179.7904 179.7817 0.0316 -0.9145 178.8353 179.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 383.1677999999998 AuxInfo=1/0/N:20,21,25,15,16,18,19,23,24,10,11,13,14,12,17,22,1,2,8,9,7,6,4,5,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.2,20.2,23.1,24.1/rA:45ClClSO1O1NNN2N2CCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s6;s6;s6;s1s10;s2s11;s12;s12;s3;s15s17;s16s17;s13;s14;s7s8s9;s8;s9;s23s24;s10;s10;s11;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.434287 0.000000 8.362414 8.340459 0.000000 8.326377 9.443959 1.451235 0.000000 9.317107 8.544200 1.437792 2.499067 0.000000 4.035352 4.033618 5.910196 6.548100 6.587886 0.000000 9.198442 8.709397 1.765236 2.453851 2.601861 6.623860 0.000000 9.440735 7.044389 3.054402 4.363266 3.177520 6.051116 2.373306 0.000000 10.698687 9.048571 4.051931 4.807614 4.499028 7.800896 2.378663 2.457686 0.000000 2.677732 4.991342 6.806240 7.192543 7.654530 1.481117 7.487523 7.219927 8.713053 0.000000 4.984469 2.679695 6.807375 7.639658 7.259545 1.481258 7.485510 6.473129 8.432710 2.519560 0.000000 4.759364 4.746394 4.516721 5.193839 5.229986 1.393480 5.289410 4.887392 6.640248 2.512197 2.510467 0.000000 1.811948 6.023892 7.173185 7.371261 7.963811 2.493802 8.130804 8.109537 9.658321 1.542507 3.424113 3.254917 0.000000 6.015200 1.812163 7.169968 8.132463 7.633513 2.491168 7.507415 6.182850 8.014548 3.423153 1.542466 3.250485 4.671130 0.000000 6.115147 4.512094 3.988956 4.993637 4.374051 2.445102 4.793334 3.955452 6.050242 3.814814 2.895370 1.421337 4.498931 3.392534 0.000000 4.533672 6.106479 3.983803 4.308272 4.998653 2.446630 4.747966 4.999690 6.344950 2.898139 3.815986 1.424427 3.396949 4.497776 2.450624 0.000000 6.889536 6.861188 1.694718 2.583592 2.602120 4.215520 2.762671 3.154364 4.684290 5.151912 5.150019 2.822051 5.602244 5.590884 2.430188 2.430303 0.000000 7.034952 5.701011 2.697541 3.860691 3.004410 3.707420 3.599335 2.971083 5.071498 4.944853 4.282639 2.433033 5.513616 4.659777 1.387612 2.804347 1.404912 0.000000 5.729184 7.014118 2.691618 2.935562 3.850478 3.705525 3.539918 4.250213 5.415311 4.283094 4.941819 2.431875 4.667076 5.504499 2.801802 1.385088 1.405112 2.421941 0.000000 2.692830 5.831748 8.103625 8.412070 8.694676 3.141880 9.186271 8.933150 10.710792 2.567213 3.468807 4.090186 1.512237 4.871230 5.064372 4.580843 6.525065 6.189820 5.803888 0.000000 5.824752 2.692779 8.115165 8.954221 8.756502 3.147847 8.278981 7.106316 8.624185 3.476271 2.566603 4.099916 4.875582 1.512290 4.588299 5.080081 6.528314 5.809711 6.197622 5.196677 0.000000 9.720455 8.192072 2.797955 3.787131 3.246268 6.732154 1.384347 1.388177 1.391447 7.722614 7.381875 5.494779 8.567212 7.142091 4.819089 5.247109 3.373662 3.739341 4.270681 9.555408 7.908825 0.000000 10.225737 6.845901 4.407330 5.712852 4.391648 6.614711 3.593468 1.356422 2.780394 7.833339 6.794708 5.632101 8.869834 6.223232 4.641859 5.957754 4.378475 3.928769 5.404588 9.614085 7.096937 2.335109 0.000000 11.365625 8.850768 5.130566 6.047844 5.402747 8.207148 3.594046 2.781859 1.351748 9.192542 8.639337 7.169123 10.268765 8.004868 6.479295 7.094315 5.553912 5.648691 6.336230 11.244407 8.580194 2.335287 2.401097 0.000000 11.184831 7.810810 5.324664 6.479767 5.404267 7.702771 4.115112 2.417626 2.416916 8.822658 7.912184 6.762806 9.945532 7.183686 5.907281 6.968132 5.475852 5.216306 6.379311 10.774173 7.865942 2.730767 1.401538 1.406354 0.000000 2.928996 4.673320 7.794625 8.243454 8.615078 2.136584 8.373132 7.918941 9.406673 1.114281 2.582831 3.395068 2.193041 3.237159 4.566036 3.935574 6.124267 5.794705 5.314999 2.772730 2.915590 8.486192 8.386870 9.768106 9.322635 0.000000 2.748071 5.679862 6.563829 6.826634 7.579144 2.136375 7.072068 7.032900 8.244612 1.118634 3.364151 2.713817 2.194023 3.959125 4.100782 2.621318 4.990796 5.037295 3.939544 3.510639 3.804895 7.355321 7.690288 8.781839 8.562438 1.778043 0.000000 4.660613 2.942151 7.796241 8.545915 8.255895 2.137483 8.536122 7.585810 9.522772 2.583471 1.114117 3.394329 3.238195 2.193672 3.932811 4.568012 6.124749 5.315814 5.793564 2.912596 2.766015 8.477232 7.898803 9.730805 9.001320 2.305220 3.593046 0.000000 5.674798 2.743347 6.566243 7.489303 6.808462 2.136761 7.394940 6.271684 8.430534 3.363698 1.118783 2.710765 3.959923 2.194750 2.617543 4.100394 4.990467 3.939404 5.034249 3.792326 3.509275 7.291107 6.605511 8.636446 7.829880 3.592321 4.229393 1.778000 0.000000 2.379306 6.546568 6.382248 6.472020 7.169254 2.739327 7.475271 7.674108 9.198113 2.205699 3.869424 3.007932 1.116996 5.164984 4.188029 2.864393 4.910724 4.988147 3.955264 2.180367 5.574021 8.051407 8.567138 9.920263 9.675935 3.127717 2.592902 3.923565 4.192595 0.000000 6.530325 2.379122 6.373701 7.418075 6.828752 2.727474 6.562790 5.126289 6.938570 3.856238 2.205038 2.994395 5.155459 1.116971 2.859192 4.174568 4.889869 3.944132 4.966935 5.561823 2.180818 6.100198 5.121548 6.895318 6.068230 3.910906 4.176573 3.127367 2.599352 5.458997 0.000000 6.603343 3.677668 4.835331 5.947398 4.984919 2.702859 5.581841 4.341870 6.601560 4.179861 2.549616 2.188644 4.900264 2.930130 1.086893 3.445232 3.406294 2.137844 3.888489 5.186119 4.331026 5.412840 4.767682 6.845125 6.067316 4.734243 4.660725 3.580254 1.991715 4.753739 2.471961 0.000000 3.696621 6.601413 4.829491 4.905365 5.941714 2.702721 5.509008 5.952003 7.068945 2.550833 4.180113 2.190676 2.926367 4.902279 3.444361 1.086945 3.407550 3.891157 2.137915 4.319246 5.207045 6.074019 6.888447 7.846446 7.808828 3.583477 1.998098 4.734338 4.657814 2.458011 4.742660 4.360240 0.000000 8.071363 5.918324 2.856003 4.206886 2.647926 4.595777 3.669076 2.606437 4.931478 5.922855 4.917147 3.429174 6.488943 5.164949 2.153767 3.904149 2.169293 1.099840 3.418838 7.030366 6.424119 3.600163 3.449693 5.385987 4.814656 6.710282 6.079527 5.959764 4.399614 5.975776 4.381425 2.456793 4.990919 0.000000 5.947106 8.052517 2.844821 2.541805 4.166338 4.592257 3.564798 4.826503 5.547443 4.916037 5.918603 3.426664 5.167189 6.481569 3.900206 2.148798 2.167946 3.417255 1.098448 6.413944 7.042277 4.535434 6.042363 6.614006 6.876255 5.958649 4.399920 6.707256 6.073762 4.381236 5.956259 4.986819 2.454765 4.325012 0.000000 2.873569 6.848988 8.604069 8.783781 9.166800 4.136752 9.805303 9.713978 11.475981 3.520974 4.517803 4.922793 2.170327 5.954454 5.866021 5.243831 7.116061 6.880256 6.363236 1.101179 6.293027 10.285596 10.473444 12.085167 11.659939 3.779174 4.337843 3.961101 4.717094 2.522347 6.621907 6.033838 4.919276 7.708309 6.867555 0.000000 3.693344 5.224385 7.711516 8.163265 8.145753 2.906827 8.857717 8.422863 10.369291 2.884639 2.952843 3.764993 2.169240 4.458503 4.476019 4.507765 6.143025 5.621639 5.645160 1.098755 5.079284 9.161574 9.064683 10.854063 10.289340 3.169597 3.928210 2.488793 2.987604 2.544426 5.116087 4.446300 4.510220 6.351674 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6.548156 3.926377 2.181015 2.173997 3.449488 1.094683 6.357420 7.061268 4.867834 6.448764 7.051266 7.343107 6.010816 4.486764 6.740691 6.122372 4.346733 6.086651 5.018440 2.481644 4.338519 0.000000 2.977848 6.979553 8.598429 8.754674 9.153891 4.138770 9.900706 10.099101 11.869017 3.543396 4.571879 4.879561 2.177485 6.043179 5.848548 5.157025 7.007680 6.849616 6.271112 1.102234 6.473732 10.594054 11.046604 12.646747 12.319901 3.795876 4.341637 4.091444 4.713540 2.503168 6.687338 6.066710 4.816896 7.699761 6.758174 0.000000 3.803928 5.343441 7.685074 8.152444 8.106014 2.866934 8.921561 8.778601 10.734770 2.875216 2.986690 3.671553 2.166165 4.516997 4.411382 4.381320 5.993685 5.544497 5.523244 1.106636 5.226325 9.436966 9.614885 11.388282 10.924147 3.162636 3.898031 2.636357 2.959192 2.557184 5.126850 4.438765 4.383621 6.303127 6.254791 1.785822 0.000000 2.999840 5.730292 9.041457 9.409157 9.644030 3.536066 10.109393 10.020897 11.851028 2.856580 3.608659 4.691765 2.184569 4.892897 5.683689 5.281240 7.278207 6.916651 6.590804 1.104278 5.101742 10.623485 10.812751 12.485590 12.051976 2.600326 3.805308 2.821283 4.013932 3.105483 5.732730 5.711543 4.973914 7.752956 7.224508 1.788721 1.798804 0.000000 7.002639 2.977348 8.661363 9.647503 9.333668 4.141414 8.631268 7.619925 9.205416 4.594405 3.543308 4.881867 6.059571 2.178416 5.152921 5.862845 7.007471 6.265896 6.859261 6.473360 1.102349 8.396855 7.729893 9.250606 8.573453 4.112532 4.754406 3.791756 4.341585 6.708642 2.505336 4.810130 6.093682 6.755967 7.718088 7.573574 6.294888 6.177631 0.000000 5.368656 3.804351 7.745965 8.506958 8.619440 2.871662 7.867469 7.321472 8.807245 3.009846 2.874312 3.681752 4.537935 2.166160 4.388109 4.434293 6.007125 5.532266 5.565164 5.232605 1.106752 7.912226 7.736754 9.111984 8.648326 2.649287 3.001734 3.152983 3.899209 5.154133 2.556384 4.386971 4.472597 6.266576 6.330590 6.303285 5.233665 5.066309 1.786250 0.000000 5.750279 3.002356 9.083349 9.922620 9.766848 3.543204 9.371680 8.595959 10.306464 3.635507 2.855184 4.698622 4.911797 2.184660 5.280311 5.701438 7.283437 6.590153 6.930560 5.106292 1.104243 9.354152 8.905082 10.519085 9.889850 2.850161 4.056205 2.593249 3.800484 5.755334 3.105623 4.967153 5.740733 7.224523 7.772818 6.181708 5.065748 4.620626 1.788683 1.798469 0.000000 9.922383 9.961138 2.435601 2.624924 3.485220 7.600096 1.028070 3.286751 2.483418 8.326102 8.534979 6.257421 8.888836 8.569311 5.859497 5.533559 3.710349 4.669113 4.246973 9.975968 9.169416 2.076297 4.388228 3.837542 4.667294 9.251917 7.845079 9.551078 8.518805 8.181523 7.683805 6.684973 6.169936 4.734865 3.994267 10.495565 9.640407 10.779750 9.422183 8.577225 10.149953 0.000000 11.055087 7.017898 5.063403 6.617707 4.771758 7.182497 4.450445 2.088261 3.878818 8.498993 7.156682 6.235956 9.482722 6.566012 5.032727 6.731135 5.030646 4.318110 6.215485 10.047764 7.494495 3.297709 1.095683 3.419420 2.192358 9.040446 8.499877 8.230223 6.850541 9.219549 5.490189 4.922845 7.740017 3.550996 6.928181 10.866693 9.331327 10.547249 7.351801 7.543938 8.526197 5.334449 0.000000 13.099494 10.705523 6.123128 6.997242 6.366308 9.959613 4.418762 3.884137 2.087072 10.930728 10.403847 8.841465 11.930877 9.790013 8.073127 8.677993 6.922550 7.086131 7.764428 12.902340 10.272762 3.301108 3.421103 1.095579 2.196768 11.578428 10.510674 11.481400 10.382418 11.509400 8.710422 8.426332 9.440257 6.673316 7.915838 13.662341 12.428382 13.481195 10.037858 9.939899 11.375639 4.496340 4.361204 0.000000 12.927152 9.096072 6.472582 7.781933 6.356096 9.264397 5.200664 3.424867 3.423621 10.444300 9.352099 8.300958 11.530746 8.579024 7.279577 8.559495 6.845556 6.488520 7.896245 12.267024 9.222135 3.815312 2.193258 2.195639 1.092086 10.963067 10.248306 10.417760 9.200510 11.253200 7.482645 7.303425 9.463139 5.849697 8.379858 13.107624 11.646692 12.744593 8.883822 9.159650 10.303235 5.741225 2.554803 2.563221 0.000000 0.2203481 0.0843784 0.0671810 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= 295 295 295 295 295 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 101158 LenC2= 16138 LenP2D= 47822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2306.88188606954 -2306.81810937712 0.063776692421 -2307.30945291554 -0.491343538421 -2307.26515804542 0.044294870113 -2307.51166723663 -0.246509191202 -2307.55100589896 -0.039338662337 -2307.55924500050 -0.008239101536 -2307.56020141928 -0.000956418784 -2307.56031957107 -0.000118151787 -2307.56032979647 -0.000010225396 -2307.56033355788 -0.000003761417 -2307.56047179025 -0.000138232366 -2307.56047721052 -0.000005420270 -2307.56047503855 0.000002171972 -2307.56047757573 -0.000002537180 -2307.56047764231 -0.000000066585 -2307.56047764477 -0.000000002456 -2307.56047764490 -0.000000000132 -2307.56047764501 -0.000000000110 -2307.56047764500 0.000000000007 -2307.56047765 20 2.301015756522e+03 -1.078826274721e+04 3.503560005857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. -1.89871044e+00 2.26575834e+00 -5.35227582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019732776 -0.015667626 -0.026840460 -0.001009611 0.025667444 0.026506544 -0.024555729 0.082195562 -0.073356403 -0.009851541 -0.162047017 -0.078788559 0.080455609 0.019655970 0.174420874 -0.015680063 0.007257069 -0.000255600 0.027631110 0.031742730 -0.032581365 0.003255687 -0.012622143 -0.004665865 -0.007395140 -0.019426918 0.002806253 0.011214235 0.002649654 -0.005959091 0.004911757 -0.010242389 0.006403743 -0.010462133 0.004304339 -0.001737806 0.018206021 0.003090842 0.012332921 0.009219586 -0.016489048 -0.011629638 -0.001977770 -0.000338358 -0.000319340 -0.004092780 0.003169054 0.001539441 -0.062662364 0.032499156 0.000637152 0.013105648 0.003577173 0.013652763 0.009462126 -0.013813184 -0.010989237 -0.004977760 -0.001232302 0.012784374 -0.002021695 0.004351529 -0.012826349 0.002294092 0.017509081 0.001408968 -0.003842796 -0.002293537 0.003467687 0.002210617 0.000323351 -0.002942507 0.003053015 0.007935421 -0.000178413 0.003577529 -0.005419510 0.003682449 -0.004227938 0.000574381 0.006768894 0.006575897 0.000669120 -0.003659922 -0.002930000 0.002745988 -0.007198922 -0.004954231 0.007898017 -0.002029425 -0.009273205 -0.001212621 0.001837564 0.000461077 0.002408249 0.002015798 -0.001452744 -0.002160692 -0.001725165 -0.001949568 -0.002404737 -0.003803092 0.000393002 0.000849435 0.001683122 0.000764164 -0.002606007 -0.000246383 0.004045626 0.001348644 0.003005859 -0.001788885 0.003913173 -0.003743279 0.002565198 0.001245686 0.000195883 0.001575674 -0.003967551 -0.002922563 -0.004137694 -0.001041309 0.003603258 -0.006861389 0.000118037 0.009141808 0.000638372 -0.000143496 -0.000887403 -0.001085102 -0.000657146 0.000946188 0.001306869 0.006086485 0.000445242 0.174420874 0.026929260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2307.63880803355 -2307.63885328372 -0.000045250172 -2307.63883565012 0.000017633601 -2307.63885503346 -0.000019383347 -2307.63924887002 -0.000393836557 -2307.63925026957 -0.000001399553 -2307.63924682073 0.000003448847 -2307.63925183389 -0.000005013161 -2307.63925236040 -0.000000526507 -2307.63925236658 -0.000000006180 -2307.63925236755 -0.000000000980 -2307.63925236768 -0.000000000122 -2307.63925236784 -0.000000000166 -2307.63925236783 0.000000000016 -2307.63925237 14 2.299240344118e+03 -1.061827899066e+04 3.419998484290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -100.698472 -100.697398 -88.315261 -18.772428 -18.768510 -14.060689 -14.044646 -14.019431 -14.019366 -10.020581 -9.985862 -9.984984 -9.983988 -9.969831 -9.969674 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10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22403 0.97413 1.01205 1.08047 0.93319 1.79473 1.79996 1.79269 0.22847 0.22801 0.22863 0.81570 0.88248 0.78955 0.81730 0.93568 0.78375 0.74383 1.22403 0.97412 1.01206 1.08027 0.93332 1.80207 1.79306 1.79226 0.22786 0.22859 0.22867 0.90929 0.79429 0.78397 0.96677 0.79658 0.77521 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0.51378 0.18361 0.51667 0.23186 0.51653 0.23109 0.50513 0.20712 0.50661 0.20588 0.50746 0.24193 0.50731 0.26155 0.50755 0.26690 0.50756 0.24337 0.50712 0.26206 0.50753 0.26601 0.47659 0.15876 0.51554 0.23842 0.51487 0.23398 0.51058 0.25087 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 42 43 44 45 Cl Cl S O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.064646 -0.066258 0.987886 -0.538884 -0.488787 -0.144892 -0.604706 -0.063241 -0.055799 -0.412623 -0.410337 0.434723 -0.355532 -0.357631 -0.350786 -0.332163 -0.098727 -0.193813 -0.271545 -0.632430 -0.632739 0.130129 -0.250056 -0.260167 -0.170546 0.248627 0.253862 0.248486 0.254931 0.301921 0.302602 0.251469 0.252387 0.287748 0.287512 0.250601 0.231138 0.225549 0.249065 0.230825 0.226463 0.364644 0.246042 0.251147 0.238549 0.00000 -1.37638013e+00 2.22195526e+00 -4.54857546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4984 5.6476 -1.1561 6.7432 -167.5988 -184.2814 -175.1131 21.0136 -9.9159 -3.9958 8.0657 -8.6170 0.5514 21.0136 -9.9159 -3.9958 200.5370 39.5890 -8.4795 84.5379 136.7591 3.8861 35.1451 -2.7758 -31.1594 47.0086 -14184.2012 -5003.6913 -1343.1992 328.2646 -49.4401 445.7596 -471.6590 397.7593 -326.1906 -3159.3199 -2693.1310 -1026.3085 -307.7151 145.6411 82.3728 0 -2307.6392524 3.326E-9 5.105E-5 5.9966214,-6.4065412,0.4099198,15.6230656,-7.372236,-2.9707646 C01 [X(C16H20Cl2N4O2S1)] -1.3763801 2.2219553 -0.4548575 @ 0.000013391 0.000009620 0.000019871 0.000014365 -0.000013770 -0.000021783 0.000126527 -0.000115750 0.000056499 0.000007603 0.000180225 0.000069882 -0.000058709 -0.000076871 -0.000125090 0.000045911 -0.000016282 0.000012422 0.000103885 0.000117366 -0.000029755 0.000015793 0.000035986 0.000057065 0.000083996 0.000082585 -0.000026929 -0.000061009 -0.000066630 0.000017049 0.000018831 0.000105816 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-0.000020349 0.000001367 0.000009065 -0.000002392 0.000006380 -0.000019721 -0.000018382 0.000014869 -0.000019905 -0.000013942 0.000015912 -0.000007042 -0.000007265 -0.000057755 0.000041942 -0.000013495 -0.000001844 -0.000005550 -0.000003190 0.000003516 -0.000012075 0.000002400 -0.000005757 -0.000004600 383.1677999999998 AuxInfo=1/0/N:20,21,25,15,16,18,19,23,24,10,11,13,14,12,17,22,1,2,8,9,7,6,4,5,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.2,20.2,23.1,24.1/rA:45ClClSO1O1NNN2N2CCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s6;s6;s6;s1s10;s2s11;s12;s12;s3;s15s17;s16s17;s13;s14;s7s8s9;s8;s9;s23s24;s10;s10;s11;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271852 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H20Cl2N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.1677999999998 0 1 AuxInfo=1/0/N:20,21,25,15,16,18,19,23,24,10,11,13,14,12,17,22,1,2,8,9,7,6,4,5,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.2,20.2,23.1,24.1/rA:45ClClSO1O1NNN2N2CCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s6;s6;s6;s1s10;s2s11;s12;s12;s3;s15s17;s16s17;s13;s14;s7s8s9;s8;s9;s23s24;s10;s10;s11;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20821.inp" -scrdir="/scratch/" chk=000271852-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 000271852 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 35 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000261 0.000069 0.063343 0.020963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2591.4010060539 314 716 314 105 105 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 45 45 45 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 0 0 0 0 383.1677999999998 AuxInfo=1/0/N:20,21,25,15,16,18,19,23,24,10,11,13,14,12,17,22,1,2,8,9,7,6,4,5,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.2,20.2,23.1,24.1/rA:45ClClSO1O1NNN2N2CCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s6;s6;s6;s1s10;s2s11;s12;s12;s3;s15s17;s16s17;s13;s14;s7s8s9;s8;s9;s23s24;s10;s10;s11;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.623327 0.000000 8.592291 8.606107 0.000000 8.504752 9.806712 1.627213 0.000000 9.609873 8.799162 1.618198 2.830657 0.000000 4.144584 4.144241 6.081492 6.758656 6.798911 0.000000 9.495266 9.014166 1.865343 2.675496 2.865468 6.848526 0.000000 10.043544 7.636503 3.158345 4.619106 3.255158 6.591594 2.366650 0.000000 11.361039 9.765397 4.077806 4.922979 4.526303 8.396647 2.334345 2.455368 0.000000 2.771813 5.113478 6.953563 7.346962 7.854394 1.476921 7.698802 7.754363 9.330318 0.000000 5.101060 2.773906 6.960432 7.853958 7.430262 1.476898 7.686079 6.990854 9.012438 2.533515 0.000000 4.876124 4.865887 4.675816 5.402688 5.439025 1.405798 5.498864 5.389492 7.166129 2.509099 2.507830 0.000000 1.914425 6.157113 7.288705 7.470440 8.119644 2.512662 8.320029 8.599550 10.186791 1.548894 3.469243 3.259789 0.000000 6.159071 1.914716 7.319141 8.361720 7.808111 2.510660 7.693491 6.696505 8.649020 3.479044 1.548412 3.254587 4.743301 0.000000 6.256510 4.618580 4.130334 5.227510 4.552981 2.472503 4.961622 4.391367 6.468145 3.829830 2.904022 1.434414 4.533780 3.368177 0.000000 4.640121 6.250350 4.117306 4.460075 5.206906 2.471968 4.953799 5.465894 6.852719 2.905912 3.828616 1.433900 3.377918 4.534316 2.457720 0.000000 6.994021 6.970220 1.859553 2.836884 2.850424 4.222928 2.955670 3.473829 4.986271 5.142271 5.139244 2.817130 5.583601 5.574245 2.412642 2.415237 0.000000 7.197603 5.816342 2.826870 4.111553 3.181875 3.758208 3.743678 3.304579 5.361754 4.982731 4.308148 2.473882 5.559996 4.653157 1.404308 2.835502 1.403996 0.000000 5.844086 7.182766 2.805731 3.073014 4.064953 3.756827 3.728350 4.636747 5.815677 4.310447 4.979491 2.471809 4.664341 5.555731 2.832045 1.404675 1.404596 2.464766 0.000000 2.806120 5.958974 8.153652 8.456755 8.744881 3.147915 9.329506 9.375825 11.183726 2.596807 3.520392 4.062167 1.527076 4.961325 5.061220 4.525972 6.451088 6.183671 5.754980 0.000000 5.978016 2.806667 8.204352 9.108379 8.901979 3.151967 8.381144 7.552442 9.230127 3.542962 2.596118 4.066700 4.976946 1.527297 4.524672 5.076447 6.454266 5.753667 6.194871 5.374108 0.000000 10.268463 8.732197 2.885406 4.004305 3.359251 7.207556 1.386095 1.373557 1.376000 8.202557 7.827173 5.933053 8.993510 7.597037 5.174369 5.677366 3.677863 4.010001 4.637460 9.926222 8.305491 0.000000 11.026277 7.706391 4.505228 5.960608 4.397452 7.361080 3.584215 1.362291 2.783766 8.585605 7.544776 6.296830 9.551128 7.014174 5.215169 6.560368 4.732653 4.323602 5.875747 10.257037 7.840165 2.315221 0.000000 12.202949 9.771869 5.182524 6.197374 5.398812 8.972531 3.564727 2.789300 1.361575 9.992400 9.404061 7.834014 10.964524 8.850958 7.015591 7.722728 5.908152 6.011472 6.820128 11.892267 9.421157 2.319586 2.407086 0.000000 12.101871 8.826056 5.414984 6.696804 5.396038 8.552439 4.108603 2.437869 2.435011 9.701633 8.773822 7.501773 10.726719 8.127884 6.520389 7.650770 5.860792 5.629031 6.905001 11.516453 8.800213 2.723242 1.413742 1.414960 0.000000 2.972050 4.781536 7.948862 8.407254 8.813341 2.110282 8.600786 8.485832 10.091874 1.103293 2.575046 3.385022 2.168747 3.309124 4.570356 3.948961 6.115328 5.825409 5.349357 2.789229 3.048935 9.002718 9.202678 10.659886 10.294830 0.000000 2.815685 5.797011 6.742113 7.002080 7.831938 2.136138 7.311024 7.587900 8.913190 1.105006 3.363577 2.728322 2.181889 4.000747 4.123487 2.667598 5.012122 5.093319 4.001247 3.523430 3.820995 7.874273 8.458571 9.628427 9.471474 1.771392 0.000000 4.759206 2.983175 7.949166 8.749740 8.428451 2.110634 8.728572 8.093082 10.093011 2.571597 1.103288 3.384933 3.296316 2.168498 3.948753 4.569186 6.114190 5.349010 5.823220 3.028025 2.783210 8.912272 8.639531 10.490904 9.859729 2.241658 3.550233 0.000000 5.774126 2.812181 6.740852 7.735745 6.979655 2.136299 7.619841 6.785903 8.972263 3.357673 1.105029 2.727524 3.979673 2.181930 2.668189 4.119180 5.009004 4.000499 5.087481 3.781890 3.522375 7.725939 7.325428 9.342839 8.633230 3.549630 4.223935 1.771673 0.000000 2.420807 6.732027 6.509386 6.561190 7.356116 2.801923 7.664266 8.153158 9.667067 2.201278 3.963411 3.055581 1.101337 5.261049 4.283252 2.839336 4.921756 5.087388 3.947891 2.186537 5.657976 8.454951 9.208497 10.538216 10.385783 3.094644 2.551145 4.031545 4.293586 0.000000 6.730950 2.420449 6.546778 7.695239 7.012121 2.792410 6.782563 5.652056 7.610844 3.965090 2.199871 3.041573 5.255196 1.101165 2.823532 4.274556 4.903830 3.930218 5.073653 5.637190 2.186756 6.584311 5.923459 7.768987 7.027428 4.035886 4.305857 3.093770 2.555047 5.582687 0.000000 6.760792 3.752432 4.971349 6.193063 5.137258 2.733041 5.730211 4.742544 6.995345 4.204867 2.562615 2.204529 4.963253 2.871751 1.092597 3.460052 3.393625 2.144780 3.924318 5.223118 4.250897 5.731948 5.329197 7.364568 6.671410 4.741396 4.680675 3.610205 2.068562 4.889220 2.342925 0.000000 3.778227 6.763947 4.951159 5.007313 6.145257 2.733223 5.718638 6.434706 7.622164 2.565599 4.205160 2.204510 2.882562 4.971177 3.460335 1.092482 3.396358 3.927634 2.146217 4.255712 5.249303 6.527551 7.529120 8.535999 8.551115 3.611958 2.068096 4.740407 4.674864 2.353817 4.887807 4.385896 0.000000 8.240863 6.033464 2.944961 4.453206 2.781522 4.652588 3.746230 2.789518 5.075088 5.964782 4.956831 3.471481 6.548296 5.154890 2.183339 3.928463 2.169990 1.093254 3.446848 7.043527 6.358553 3.734380 3.672832 5.578684 5.045434 6.744655 6.130182 6.012552 4.488957 6.095112 4.336753 2.484775 5.020378 0.000000 6.061037 8.230206 2.912554 2.586528 4.355668 4.649744 3.738573 5.155229 5.913099 4.956444 5.961138 3.468783 5.162190 6.548156 3.926377 2.181016 2.173997 3.449489 1.094683 6.357420 7.061268 4.867835 6.448764 7.051266 7.343108 6.010817 4.486764 6.740692 6.122372 4.346734 6.086651 5.018440 2.481644 4.338520 0.000000 2.977848 6.979553 8.598429 8.754673 9.153890 4.138770 9.900706 10.099101 11.869016 3.543396 4.571879 4.879560 2.177485 6.043179 5.848548 5.157024 7.007680 6.849616 6.271111 1.102234 6.473732 10.594053 11.046603 12.646747 12.319901 3.795876 4.341637 4.091444 4.713539 2.503168 6.687338 6.066709 4.816896 7.699761 6.758174 0.000000 3.803928 5.343441 7.685075 8.152444 8.106014 2.866934 8.921561 8.778601 10.734770 2.875216 2.986690 3.671553 2.166165 4.516997 4.411383 4.381320 5.993686 5.544497 5.523244 1.106636 5.226325 9.436967 9.614885 11.388282 10.924148 3.162636 3.898031 2.636357 2.959191 2.557184 5.126850 4.438765 4.383621 6.303127 6.254792 1.785822 0.000000 2.999840 5.730291 9.041458 9.409157 9.644030 3.536066 10.109394 10.020897 11.851028 2.856580 3.608660 4.691764 2.184569 4.892896 5.683689 5.281240 7.278207 6.916651 6.590804 1.104278 5.101742 10.623485 10.812751 12.485590 12.051976 2.600325 3.805308 2.821283 4.013931 3.105483 5.732729 5.711543 4.973914 7.752957 7.224508 1.788722 1.798804 0.000000 7.002638 2.977348 8.661364 9.647502 9.333668 4.141413 8.631268 7.619926 9.205416 4.594404 3.543308 4.881867 6.059570 2.178416 5.152921 5.862844 7.007472 6.265896 6.859261 6.473359 1.102348 8.396855 7.729893 9.250607 8.573453 4.112532 4.754406 3.791756 4.341585 6.708642 2.505336 4.810130 6.093681 6.755967 7.718088 7.573573 6.294888 6.177630 0.000000 5.368656 3.804350 7.745965 8.506957 8.619439 2.871662 7.867469 7.321471 8.807245 3.009845 2.874312 3.681752 4.537935 2.166159 4.388109 4.434293 6.007125 5.532266 5.565163 5.232604 1.106751 7.912226 7.736753 9.111984 8.648326 2.649287 3.001734 3.152983 3.899208 5.154133 2.556383 4.386970 4.472597 6.266575 6.330590 6.303285 5.233665 5.066309 1.786250 0.000000 5.750279 3.002356 9.083350 9.922620 9.766848 3.543204 9.371681 8.595959 10.306464 3.635507 2.855184 4.698622 4.911797 2.184659 5.280311 5.701438 7.283437 6.590153 6.930560 5.106292 1.104243 9.354152 8.905081 10.519085 9.889850 2.850161 4.056205 2.593249 3.800484 5.755334 3.105623 4.967153 5.740733 7.224523 7.772819 6.181708 5.065748 4.620626 1.788682 1.798470 0.000000 9.922382 9.961137 2.435600 2.624923 3.485220 7.600095 1.028069 3.286750 2.483418 8.326102 8.534978 6.257421 8.888836 8.569311 5.859496 5.533559 3.710348 4.669113 4.246973 9.975968 9.169415 2.076297 4.388227 3.837541 4.667294 9.251917 7.845079 9.551078 8.518804 8.181523 7.683805 6.684973 6.169936 4.734865 3.994267 10.495564 9.640407 10.779750 9.422183 8.577225 10.149953 0.000000 11.055087 7.017898 5.063403 6.617707 4.771759 7.182497 4.450446 2.088261 3.878818 8.498993 7.156682 6.235957 9.482723 6.566012 5.032727 6.731136 5.030646 4.318110 6.215486 10.047764 7.494495 3.297709 1.095684 3.419420 2.192358 9.040447 8.499877 8.230223 6.850541 9.219550 5.490190 4.922845 7.740016 3.550996 6.928182 10.866693 9.331328 10.547249 7.351801 7.543938 8.526197 5.334449 0.000000 13.099494 10.705523 6.123128 6.997242 6.366308 9.959613 4.418762 3.884137 2.087072 10.930728 10.403847 8.841466 11.930877 9.790013 8.073126 8.677994 6.922550 7.086132 7.764429 12.902341 10.272762 3.301108 3.421103 1.095579 2.196768 11.578428 10.510674 11.481400 10.382418 11.509400 8.710422 8.426332 9.440257 6.673315 7.915838 13.662340 12.428383 13.481195 10.037858 9.939899 11.375639 4.496339 4.361204 0.000000 12.927152 9.096071 6.472581 7.781932 6.356096 9.264397 5.200663 3.424867 3.423620 10.444300 9.352098 8.300958 11.530746 8.579024 7.279577 8.559495 6.845555 6.488519 7.896244 12.267024 9.222134 3.815311 2.193258 2.195639 1.092085 10.963067 10.248305 10.417760 9.200510 11.253200 7.482645 7.303425 9.463138 5.849696 8.379858 13.107623 11.646692 12.744593 8.883822 9.159650 10.303234 5.741224 2.554803 2.563221 0.000000 C16H20Cl2N4O2S 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 0 0 0 0 383.1677999999998 AuxInfo=1/0/N:20,21,25,15,16,18,19,23,24,10,11,13,14,12,17,22,1,2,8,9,7,6,4,5,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.2,20.2,23.1,24.1/rA:45ClClSO1O1NNN2N2CCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s6;s6;s6;s1s10;s2s11;s12;s12;s3;s15s17;s16s17;s13;s14;s7s8s9;s8;s9;s23s24;s10;s10;s11;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2203482 0.0843784 0.0671810 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= 20503 NPrTT= 101158 LenC2= 16138 LenP2D= 47822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2306.91822680349 -2306.48711508252 0.431111720964 -2307.05577304851 -0.568657965989 -2307.37819384893 -0.322420800418 -2307.50523003364 -0.127036184713 -2307.59544411800 -0.090214084361 -2307.63314171320 -0.037697595199 -2307.63779161311 -0.004649899906 -2307.63874109013 -0.000949477024 -2307.63887081782 -0.000129727683 -2307.63888154286 -0.000010725042 -2307.63923235600 -0.000350813141 -2307.63923335741 -0.000001001414 -2307.63922845116 0.000004906255 -2307.63923611984 -0.000007668683 -2307.63923633701 -0.000000217174 -2307.63923636960 -0.000000032582 -2307.63923637120 -0.000000001609 -2307.63923637135 -0.000000000149 -2307.63923637142 -0.000000000069 -2307.63923637146 -0.000000000040 -2307.63923637 21 2.299240571524e+03 -1.061828000344e+04 3.419999189494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 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= 660000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 6.25D+02 1.47D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.12D+02 2.86D+00. 135 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 8.76D-01 1.72D-01. 135 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 5.19D-04 1.80D-03. 102 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.38D-07 3.73D-05. 17 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.39D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 2.85D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.785 10.083 280.222 -4.101 20.121 185.513 538.683 0.509 563.007 5.246 98.442 396.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6776.100S 2018-03-15T10:27:45.000+01:00 -100.69845 -100.69739 -88.31526 -18.77243 -18.76851 -14.06068 -14.04464 -14.01943 -14.01936 -10.02057 -9.98586 -9.98498 -9.98398 -9.96985 -9.96967 -9.96572 -9.96530 -9.95836 -9.94100 -9.93859 -9.93219 -9.93139 -9.92965 -9.91942 -9.91832 -9.17718 -9.17612 -7.90525 -7.00253 -7.00147 -6.98957 -6.98939 -6.98850 -6.98831 -5.92487 -5.92397 -5.92236 -0.98644 -0.93520 -0.90720 -0.88818 -0.84161 -0.83219 -0.80972 -0.79781 -0.78644 -0.73047 -0.71972 -0.71747 -0.70433 -0.69228 -0.67323 -0.66196 -0.62551 -0.61517 -0.59615 -0.58329 -0.57099 -0.55544 -0.54161 -0.51841 -0.50664 -0.49368 -0.48440 -0.46721 -0.45610 -0.45121 -0.44999 -0.44483 -0.43399 -0.41933 -0.41716 -0.41492 -0.40772 -0.40353 -0.39901 -0.39373 -0.39250 -0.38934 -0.38144 -0.37478 -0.37424 -0.36013 -0.35129 -0.34853 -0.34285 -0.34116 -0.33929 -0.32657 -0.31038 -0.29699 -0.29592 -0.27958 -0.26961 -0.26778 -0.26693 -0.26583 -0.26042 -0.25605 -0.25352 -0.24651 -0.24247 -0.22196 -0.21295 -0.20322 -0.10004 -0.08704 -0.07591 -0.06586 -0.05547 -0.05116 -0.04166 -0.02042 0.00380 0.01577 0.05441 0.05604 0.06024 0.06413 0.06854 0.07390 0.08094 0.08680 0.08980 0.09240 0.09690 0.10982 0.11219 0.11348 0.11645 0.12014 0.12542 0.13354 0.14494 0.14813 0.15233 0.15522 0.15907 0.17077 0.17191 0.17396 0.18119 0.18221 0.18997 0.19568 0.19844 0.22621 0.22853 0.23251 0.23641 0.24041 0.24159 0.24361 0.25389 0.25559 0.26527 0.26735 0.27254 0.28029 0.29221 0.29636 0.30195 0.31125 0.31433 0.31845 0.32120 0.32329 0.33132 0.33476 0.33764 0.33917 0.34408 0.35657 0.36097 0.36403 0.37063 0.37526 0.37918 0.38170 0.38765 0.38909 0.39697 0.40260 0.40608 0.41708 0.42721 0.43112 0.43340 0.43975 0.44781 0.45161 0.46398 0.47238 0.47967 0.49067 0.50467 0.51788 0.52289 0.52808 0.53038 0.54136 0.56022 0.56622 0.57354 0.58609 0.59482 0.60074 0.60415 0.60726 0.62257 0.62885 0.64045 0.64376 0.65667 0.66579 0.67052 0.70203 0.70983 0.71465 0.71726 0.72070 0.73129 0.74876 0.76149 0.77194 0.78153 0.79029 0.79506 0.80514 0.80995 0.81892 0.83763 0.85225 0.86944 0.87077 0.88086 0.89712 0.91266 0.92229 0.93535 0.94175 0.95006 0.96383 0.96712 0.97366 0.98563 1.01973 1.03580 1.03847 1.05714 1.06715 1.07717 1.07951 1.08651 1.10274 1.11370 1.12517 1.12975 1.14114 1.15633 1.17969 1.18572 1.22738 1.22860 1.23712 1.24792 1.25095 1.30510 1.33996 1.38359 1.40093 1.41997 1.45174 1.46583 1.49079 1.54849 1.59247 5.05639 5.08632 5.13809 5.89544 5.89772 5.90470 5.90791 5.92338 5.92461 7.39582 8.68054 8.68980 22.27042 22.32927 22.41060 22.45234 22.45298 22.50303 22.54824 22.55087 22.56172 22.59376 22.60740 22.60787 22.62079 22.64475 22.71490 22.76497 31.44379 31.51047 31.51986 31.53220 41.43120 41.45000 191.63897 217.55619 217.56744 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 42 43 44 45 Cl Cl S O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.064708 -0.066194 0.987776 -0.538869 -0.488772 -0.144743 -0.604731 -0.063377 -0.055933 -0.412539 -0.410993 0.434827 -0.355588 -0.357510 -0.350883 -0.332129 -0.098720 -0.193855 -0.271395 -0.632316 -0.632652 0.130493 -0.250028 -0.260152 -0.170602 0.248616 0.253851 0.248651 0.255058 0.301932 0.302582 0.251481 0.252346 0.287752 0.287437 0.250582 0.231122 0.225507 0.249040 0.230823 0.226451 0.364628 0.246027 0.251170 0.238534 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 S O O N N N N C C C C C C C C C C C C C C C C -0.064708 -0.066194 0.987776 -0.538869 -0.488772 -0.144743 -0.240103 -0.063377 -0.055933 0.089928 0.092716 0.434827 -0.053656 -0.054928 -0.099402 -0.079783 -0.098720 0.093897 0.016042 0.074896 0.073662 0.130493 -0.004001 -0.008981 0.067933 0.00000 -1.40102292e+00 2.03829505e+00 -9.60328421e-01 3.42784700e+02 1.00833217e+01 2.80221772e+02 -4.10068344e+00 2.01213075e+01 1.85512889e+02 -5.9556 -0.9850 -0.0031 -0.0029 -0.0026 3.7556 10.4182 18.4052 31.6865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3035 18.3798 31.6836 33.5408 37.7356 48.8985 50.6417 61.0774 75.8732 98.1229 101.0107 122.7558 149.7539 170.1183 178.0221 193.4740 219.2018 226.9168 234.3338 243.1613 246.9948 251.0858 263.5719 287.2067 314.6456 319.2376 339.6336 355.6415 389.3855 400.1915 410.8360 419.4553 428.7446 450.2567 486.7107 511.7060 514.7499 533.0066 537.9451 579.8716 611.2000 618.0573 620.3364 631.0887 667.0875 707.3879 724.3911 748.1568 789.0788 804.5565 807.4180 812.5223 824.6570 861.3217 863.0518 870.3449 907.0775 923.1236 946.4182 947.1443 955.1509 957.9958 966.4673 974.2894 975.4498 980.4057 1005.6086 1007.8621 1055.1535 1061.8512 1071.5256 1075.8307 1127.2629 1134.0455 1141.9481 1142.8219 1176.2705 1188.8378 1205.1658 1211.3735 1220.5715 1245.5541 1264.3975 1267.4143 1302.8097 1313.7128 1335.3188 1341.3593 1348.1084 1353.8716 1359.5134 1381.7379 1384.2983 1390.0117 1390.6874 1406.4079 1428.3468 1439.1076 1460.8741 1463.1186 1471.8957 1472.9049 1481.5314 1490.1712 1505.7469 1519.0423 1550.2996 1576.5470 1602.2373 2985.0161 2986.6729 3012.0549 3015.9791 3068.2136 3070.7120 3077.2599 3081.7512 3089.5705 3091.7687 3109.2732 3110.5652 3138.7329 3141.7944 3154.9243 3164.2590 3176.5716 3183.2704 3189.8491 3504.8220 8.0097 7.5381 9.7842 7.7760 5.7126 4.7205 4.2547 4.3530 6.9726 5.2971 4.4373 7.3227 6.3891 5.6339 6.6602 6.7738 6.0573 2.6633 1.8534 2.5623 2.3367 3.7384 1.9022 4.9750 4.5112 3.2817 5.2252 4.2252 5.3079 4.1972 4.9367 3.0596 4.0933 3.1439 2.3350 2.2610 3.2610 2.1339 3.0900 4.2716 7.6478 5.1026 6.9865 4.2768 3.7382 2.7877 3.3222 4.8334 2.5947 1.8578 1.3228 8.8641 1.7299 5.7559 2.8826 2.7034 1.3549 1.4865 2.5348 2.1900 9.2964 1.3818 1.4205 4.8847 1.4492 2.5749 1.4840 1.4743 2.5781 2.5711 1.8224 1.7213 1.9543 2.3256 1.7861 2.1744 1.5937 1.9145 1.1864 1.2700 1.4033 1.3871 4.1435 1.3315 1.4614 1.3273 1.2424 1.2925 1.6154 1.3524 1.8418 5.8148 1.5583 1.2367 1.2723 1.7253 3.6854 5.5659 1.0490 1.0488 1.0499 1.0523 1.0852 2.1478 1.1901 5.6414 4.9693 7.3625 5.8908 1.0372 1.0370 1.0616 1.0629 1.0937 1.0927 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