Gaussian 09 GINC-KIMIK2021 CBGUSER 000260053 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.12479999999977 0 1 AuxInfo=1/0/N:18,24,22,15,13,16,17,25,9,10,11,23,19,12,14,21,8,20,1,2,7,5,6,4,3/E:(6,7)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s7s21;s22;s7s24;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15347.inp" -scrdir="/scratch/" chk=000260053.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 000260053 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 24 25 16 17 20 8 9 10 6 19 20 41 23 25 11 13 16 26 27 17 28 29 12 30 14 18 15 31 15 19 32 33 34 35 36 37 38 39 40 21 22 23 24 42 43 25 44 45 1.7875 1.7905 1.2056 1.4162 1.4817 1.4868 1.3753 1.3068 1.4243 1.0263 1.3563 1.3595 1.4134 1.414 1.5332 1.115 1.118 1.5328 1.1136 1.1165 1.3975 1.0878 1.4142 1.4962 1.3899 1.0872 1.407 1.4712 1.096 1.1052 1.1079 1.1057 1.1071 1.0988 1.0993 1.0997 1.0998 1.4996 1.4015 1.4076 1.3965 1.0928 1.0979 1.4052 1.0883 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 6 5 5 20 23 4 4 11 4 4 4 16 16 26 4 4 4 17 17 28 8 8 12 11 11 14 8 8 15 12 12 15 13 13 14 1 1 1 9 9 33 2 2 2 10 10 35 12 12 12 37 37 38 5 5 14 3 3 6 20 20 22 21 21 24 7 7 21 22 22 25 7 7 24 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 10 19 20 41 41 25 11 13 13 16 26 27 26 27 27 17 28 29 28 29 29 12 30 30 14 18 18 15 31 31 15 19 19 14 32 32 9 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 14 40 40 6 21 21 22 23 23 24 42 42 21 43 43 25 44 44 24 45 45 119.8399 119.7579 114.9355 118.9901 118.2411 121.6135 120.1258 118.2405 120.3384 120.5919 118.9544 112.4743 108.9128 108.9329 110.479 110.1892 105.6067 108.0238 111.0185 111.7647 110.127 110.3051 105.6113 120.8696 120.246 118.8789 119.9844 118.8883 121.125 119.8745 121.1304 118.9951 118.8083 120.9218 120.2699 121.5039 119.3156 119.1799 107.9985 107.9879 108.1102 112.5634 112.1003 107.9173 107.9049 108.1775 108.2255 112.2353 112.1809 107.9748 112.6932 111.3737 111.3584 106.6499 106.6053 107.8605 118.6675 125.7294 115.6027 124.5191 124.3033 111.1712 119.3802 121.5589 118.9922 118.9881 120.2134 120.7973 122.2986 116.2142 121.4849 118.7559 120.7402 120.5026 122.7122 115.8909 121.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 6 6 5 5 41 41 25 25 23 23 4 4 13 13 4 4 11 11 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 8 8 30 30 11 11 18 18 11 11 11 14 14 14 8 8 31 31 12 12 19 19 12 12 15 15 3 3 6 6 20 20 23 23 20 20 22 22 21 21 42 42 22 22 44 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 19 19 20 20 20 20 23 23 25 25 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 13 11 13 16 26 27 16 26 27 17 28 29 17 28 29 20 41 14 40 3 21 3 21 21 43 24 45 12 30 12 30 15 31 15 31 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 14 18 14 18 15 19 15 19 37 38 39 37 38 39 14 32 14 32 13 32 13 32 5 40 5 40 22 23 22 23 24 42 24 42 7 43 7 43 25 44 25 44 7 45 7 45 16.8228 -167.1216 169.4243 -14.5201 73.0833 -164.099 -49.3795 -80.777 42.0407 156.7602 96.5782 -142.5797 -24.9453 -109.5385 11.3036 128.9381 176.9122 -1.4754 -179.5515 0.1992 -3.1841 177.7114 175.2284 -3.8762 0.6342 -178.8196 0.1961 179.9861 175.5359 -3.5977 -0.5838 -179.7174 -175.663 4.3901 0.4465 -179.5004 -178.96 61.9216 -59.9682 59.1067 -60.0117 178.0985 -57.2086 -176.327 61.7832 179.1319 60.0369 -61.7464 57.7355 -61.3595 176.8572 -58.4454 -177.5404 60.6763 0.0969 179.5563 179.2421 -1.2985 0.5217 -179.4109 -178.9253 1.142 -3.4614 116.3509 -123.2057 175.9916 -64.1961 56.2473 0.1776 -179.5487 -179.8743 0.3993 -0.6639 179.0628 179.2691 -1.0041 -155.0701 25.1542 24.9982 -154.7774 -57.6909 119.2631 121.4159 -61.6301 178.1998 -1.412 1.1671 -178.4446 -178.2917 1.1337 -1.3263 178.0991 -0.3912 -179.9706 179.2182 -0.3612 -0.3112 179.9102 179.2693 -0.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 270 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= 19701 NPrTT= 98486 LenC2= 14261 LenP2D= 43113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.68D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00325 0.00333 0.00457 0.00711 0.00799 0.00818 0.01036 0.01365 0.01461 0.01522 0.01621 0.01673 0.01709 0.01795 0.01898 0.01940 0.01993 0.02014 0.02044 0.02072 0.02085 0.02091 0.02094 0.02108 0.02117 0.02119 0.02209 0.02423 0.02536 0.02975 0.04421 0.04480 0.04700 0.05026 0.05398 0.05464 0.05494 0.05724 0.05739 0.07107 0.07224 0.09050 0.09141 0.12733 0.12772 0.15252 0.15694 0.15828 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16020 0.16048 0.16056 0.16110 0.16131 0.16251 0.19919 0.21661 0.22009 0.22084 0.22270 0.22345 0.22395 0.22552 0.23010 0.23283 0.23571 0.23672 0.24429 0.24675 0.24987 0.25008 0.25078 0.25102 0.25535 0.26456 0.27004 0.28809 0.29216 0.29929 0.31920 0.32110 0.32224 0.32430 0.32648 0.32852 0.32941 0.33041 0.33112 0.33188 0.33639 0.33722 0.33766 0.33816 0.33923 0.33940 0.33965 0.34136 0.34494 0.34652 0.34973 0.35020 0.35261 0.36103 0.39855 0.40495 0.40912 0.41264 0.42550 0.43325 0.43625 0.43708 0.44435 0.44905 0.45362 0.45763 0.47655 0.49140 0.51723 0.52212 0.52862 0.65848 0.93460 RFO step: Lambda=-9.53614576D-08. 1 2 3 0.00151371 0.00000139 0.00000000 0.00000113 0.00000011 0.00000011 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 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 3.57197 3.57024 2.38425 2.66548 2.78434 2.78630 2.61826 2.49842 2.65231 1.94943 2.57930 2.58146 2.69943 2.70516 2.91204 2.08662 2.08645 2.91190 2.08692 2.08599 2.66562 2.06819 2.70620 2.87617 2.64233 2.06641 2.69315 2.76320 2.06888 2.07890 2.07726 2.07903 2.07734 2.08395 2.09102 2.09086 2.09399 2.85003 2.68128 2.68521 2.66174 2.06868 2.07508 2.67532 2.06776 2.07063 2.12115 2.11968 2.04233 2.03672 2.10517 2.10020 2.07628 2.04770 2.11772 2.11511 2.05036 1.93436 1.90605 1.93668 1.90449 1.92037 1.86013 1.93750 1.90392 1.93648 1.90305 1.92036 1.86059 2.13644 2.09778 2.04895 2.08305 2.07378 2.12633 2.10246 2.11182 2.06890 2.06548 2.12070 2.09701 2.12856 2.09718 2.05743 1.90779 1.84840 1.84996 1.95970 1.96268 1.92830 1.90560 1.84855 1.85018 1.95911 1.96456 1.92872 1.93475 1.95122 1.95236 1.87365 1.87435 1.87355 2.11044 2.11994 2.05281 2.15995 2.12832 1.99475 2.05383 2.17441 2.05392 2.08128 2.06917 2.13269 2.16048 2.00146 2.12052 2.07227 2.11425 2.09667 2.14993 2.02097 2.11224 -0.04217 3.10000 3.09111 -0.04991 1.47023 -2.71432 -0.66887 -1.66339 0.43524 2.48069 1.48199 -2.70376 -0.65916 -1.66756 0.42987 2.47448 3.09105 0.00951 3.13473 -0.00507 -0.07599 3.08437 3.00636 -0.11646 0.01136 -3.08978 0.02076 -3.13049 3.14010 -0.00712 -0.00205 3.13392 3.13674 -0.00998 -0.00430 3.13216 -3.11485 1.12249 -1.06525 1.06878 -0.97707 3.11838 -0.96630 -3.01215 1.08330 3.13471 1.09044 -1.09889 1.03676 -1.00751 3.08635 -0.99803 -3.04230 1.05156 0.00698 -3.14096 -3.12913 0.00611 -0.00552 3.13598 -3.14057 0.00093 -0.00044 2.08941 -2.09194 3.13464 -1.05870 1.04314 0.00572 -3.14124 -3.13087 0.00536 -0.00071 -3.13705 3.14098 0.00463 -3.13146 0.00841 0.01003 -3.13328 -0.37493 2.71675 2.74827 -0.44324 3.12868 -0.00348 0.03349 -3.09867 -3.13006 -0.03158 -0.03838 3.06009 -0.00459 3.13743 3.12722 -0.01395 -0.02409 3.12765 3.11708 -0.01436 0.00003 0.00005 0.00001 0.00005 0.00004 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 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0.00066 0.00057 0.00030 0.00027 0.00017 -0.00003 -0.00008 -0.00001 0.00037 -0.00003 0.00022 0.00001 0.00026 -0.00003 0.00004 -0.00009 -0.00017 0.00015 0.00024 -0.00020 -0.00011 -0.00019 -0.00001 0.00016 0.00034 -0.00025 -0.00026 -0.00035 -0.00031 -0.00032 -0.00041 -0.00026 -0.00027 -0.00035 -0.00004 0.00002 -0.00005 0.00005 0.00010 0.00004 0.00006 0.00011 0.00005 0.00012 0.00001 0.00004 -0.00008 -0.00001 -0.00030 0.00011 -0.00018 0.00257 0.00265 0.00265 0.00245 0.00253 0.00254 -0.00005 -0.00001 -0.00023 -0.00018 -0.00003 -0.00007 0.00026 0.00022 0.00005 -0.00031 -0.00024 -0.00061 0.00156 0.00151 0.00130 0.00126 -0.00005 -0.00027 -0.00001 -0.00023 0.00012 0.00005 0.00008 0.00000 -0.00010 0.00000 0.00013 0.00023 0.00016 0.00024 0.00006 0.00014 0.00001 0.00007 0.00010 0.00009 0.00005 0.00014 0.00005 0.00006 -0.00011 -0.00002 -0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00006 0.00003 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00008 -0.00015 0.00012 -0.00005 -0.00007 0.00013 0.00005 -0.00006 0.00007 -0.00001 0.00010 -0.00001 -0.00005 0.00010 -0.00004 -0.00011 -0.00001 -0.00005 0.00007 -0.00003 0.00008 -0.00005 -0.00001 -0.00003 0.00004 0.00006 0.00000 -0.00005 0.00000 0.00002 -0.00002 -0.00007 0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00010 0.00004 -0.00004 0.00003 0.00002 0.00004 -0.00017 0.00001 0.00003 0.00002 0.00010 -0.00001 0.00010 0.00008 -0.00013 -0.00002 -0.00005 0.00002 -0.00006 0.00007 -0.00002 -0.00009 -0.00011 0.00020 -0.00009 0.00009 0.00001 0.00002 -0.00011 0.00008 -0.00004 -0.00006 0.00010 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00028 0.00070 -0.00020 0.00022 -0.00081 -0.00063 -0.00080 -0.00035 -0.00017 -0.00034 0.00094 0.00086 0.00080 0.00048 0.00040 0.00035 -0.00005 -0.00007 -0.00022 0.00028 0.00001 0.00007 0.00002 0.00008 -0.00006 -0.00009 -0.00010 -0.00009 0.00022 0.00029 -0.00019 -0.00012 -0.00025 -0.00005 0.00016 0.00036 -0.00029 -0.00029 -0.00039 -0.00040 -0.00040 -0.00050 -0.00031 -0.00031 -0.00041 0.00001 0.00009 0.00000 0.00010 0.00018 0.00009 0.00014 0.00022 0.00013 0.00012 -0.00003 0.00006 -0.00009 -0.00002 -0.00036 0.00014 -0.00021 0.00321 0.00330 0.00329 0.00305 0.00314 0.00314 -0.00006 0.00002 -0.00027 -0.00019 -0.00001 -0.00009 0.00033 0.00025 0.00008 -0.00040 -0.00027 -0.00075 0.00168 0.00195 0.00162 0.00189 0.00009 -0.00006 -0.00017 -0.00031 -0.00007 -0.00005 0.00019 0.00022 0.00003 0.00008 0.00017 0.00023 0.00011 0.00011 0.00006 0.00005 3.57198 3.57031 2.38435 2.66557 2.78439 2.78644 2.61831 2.49848 2.65221 1.94941 2.57927 2.58145 2.69938 2.70518 2.91200 2.08664 2.08647 2.91191 2.08692 2.08599 2.66561 2.06818 2.70618 2.87615 2.64230 2.06639 2.69316 2.76324 2.06890 2.07891 2.07727 2.07904 2.07732 2.08393 2.09096 2.09090 2.09395 2.85003 2.68129 2.68516 2.66173 2.06867 2.07507 2.67530 2.06777 2.07063 2.12122 2.11976 2.04218 2.03684 2.10512 2.10012 2.07641 2.04775 2.11767 2.11517 2.05034 1.93446 1.90604 1.93663 1.90459 1.92034 1.86002 1.93749 1.90387 1.93655 1.90302 1.92044 1.86053 2.13643 2.09775 2.04899 2.08311 2.07378 2.12628 2.10246 2.11184 2.06888 2.06540 2.12073 2.09705 2.12860 2.09713 2.05744 1.90769 1.84844 1.84993 1.95973 1.96270 1.92834 1.90543 1.84855 1.85021 1.95913 1.96467 1.92872 1.93485 1.95130 1.95223 1.87362 1.87430 1.87357 2.11038 2.12001 2.05280 2.15986 2.12821 1.99495 2.05374 2.17450 2.05393 2.08130 2.06906 2.13278 2.16044 2.00140 2.12062 2.07225 2.11428 2.09665 2.14991 2.02097 2.11226 -0.04189 3.10070 3.09090 -0.04969 1.46942 -2.71495 -0.66967 -1.66374 0.43507 2.48035 1.48293 -2.70290 -0.65835 -1.66708 0.43027 2.47482 3.09100 0.00944 3.13451 -0.00479 -0.07598 3.08444 3.00638 -0.11638 0.01130 -3.08986 0.02066 -3.13059 3.14032 -0.00683 -0.00223 3.13380 3.13649 -0.01003 -0.00415 3.13252 -3.11514 1.12220 -1.06564 1.06838 -0.97748 3.11788 -0.96661 -3.01246 1.08289 3.13472 1.09054 -1.09888 1.03686 -1.00733 3.08644 -0.99789 -3.04208 1.05169 0.00711 -3.14099 -3.12907 0.00602 -0.00554 3.13561 -3.14043 0.00073 0.00277 2.09271 -2.08864 3.13769 -1.05556 1.04628 0.00566 -3.14122 -3.13113 0.00517 -0.00072 -3.13714 3.14131 0.00488 -3.13138 0.00800 0.00977 -3.13403 -0.37325 2.71869 2.74989 -0.44135 3.12876 -0.00354 0.03332 -3.09898 -3.13013 -0.03163 -0.03819 3.06031 -0.00456 3.13751 3.12739 -0.01372 -0.02398 3.12776 3.11714 -0.01431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.006980 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185227e-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 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 24 25 16 17 20 8 9 10 6 19 20 41 23 25 11 13 16 26 27 17 28 29 12 30 14 18 15 31 15 19 32 33 34 35 36 37 38 39 40 21 22 23 24 42 43 25 44 45 1.8902 1.8893 1.2617 1.4105 1.4734 1.4744 1.3855 1.3221 1.4035 1.0316 1.3649 1.3661 1.4285 1.4315 1.541 1.1042 1.1041 1.5409 1.1043 1.1039 1.4106 1.0944 1.4321 1.522 1.3983 1.0935 1.4252 1.4622 1.0948 1.1001 1.0992 1.1002 1.0993 1.1028 1.1065 1.1064 1.1081 1.5082 1.4189 1.4209 1.4085 1.0947 1.0981 1.4157 1.0942 1.0957 -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 = 0.0|-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 8 8 9 6 5 5 20 23 4 4 11 4 4 4 16 16 26 4 4 4 17 17 28 8 8 12 11 11 14 8 8 15 12 12 15 13 13 14 1 1 1 9 9 33 2 2 2 10 10 35 12 12 12 37 37 38 5 5 14 3 3 6 20 20 22 21 21 24 7 7 21 22 22 25 7 7 24 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 10 19 20 41 41 25 11 13 13 16 26 27 26 27 27 17 28 29 28 29 29 12 30 30 14 18 18 15 31 31 15 19 19 14 32 32 9 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 14 40 40 6 21 21 22 23 23 24 42 42 21 43 43 25 44 44 24 45 45 121.5332 121.4484 117.0167 116.6953 120.6176 120.3324 118.9623 117.3243 121.3366 121.1867 117.4767 110.8308 109.2086 110.9635 109.1192 110.0294 106.5775 111.0107 109.0866 110.9524 109.0367 110.0288 106.6038 122.4089 120.1942 117.3962 119.3501 118.8191 121.8298 120.462 120.9983 118.539 118.343 121.507 120.1499 121.9576 120.1596 117.8821 109.3083 105.9054 105.9951 112.2825 112.4533 110.4836 109.1827 105.9138 106.0073 112.2486 112.5611 110.5077 110.8533 111.7964 111.8619 107.352 107.3924 107.3464 120.9191 121.4634 117.6175 123.7561 121.9439 114.291 117.6758 124.5845 117.6809 119.2487 118.5545 122.1944 123.7864 114.6751 121.497 118.7325 121.1373 120.1301 123.182 115.793 121.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 6 6 5 5 41 41 25 25 23 23 4 4 13 13 4 4 11 11 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 8 8 30 30 11 11 18 18 11 11 11 14 14 14 8 8 31 31 12 12 19 19 12 12 15 15 3 3 6 6 20 20 23 23 20 20 22 22 21 21 42 42 22 22 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 19 19 20 20 20 20 23 23 25 25 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 13 11 13 16 26 27 16 26 27 17 28 29 17 28 29 20 41 14 40 3 21 3 21 21 43 24 45 12 30 12 30 15 31 15 31 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 14 18 14 18 15 19 15 19 37 38 39 37 38 39 14 32 14 32 13 32 13 32 5 40 5 40 22 23 22 23 24 42 24 42 7 43 7 43 25 44 25 44 7 45 7 -2.4159 177.6168 177.1073 -2.8599 84.2381 -155.5193 -38.3234 -95.3054 24.9373 142.1332 84.912 -154.914 -37.7669 -95.5442 24.6298 141.777 177.1041 0.5449 179.6069 -0.2906 -4.3542 176.7215 172.2515 -6.6728 0.651 -177.0311 1.1894 -179.3641 179.9144 -0.4081 -0.1172 179.5603 179.722 -0.572 -0.2464 179.4596 -178.4677 64.3138 -61.0343 61.2364 -55.9821 178.6698 -55.365 -172.5835 62.0683 179.6058 62.4777 -62.9616 59.4021 -57.726 176.8348 -57.1828 -174.3109 60.2498 0.4002 -179.9636 -179.2859 0.3503 -0.3164 179.6782 -179.9412 0.0534 -0.025 119.7142 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.12479999999977 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0.52224 0.91889 0.92361 0.77181 0.01808 0.19230 0.19981 1.17440 0.81406 0.76280 0.53641 0.88493 0.91003 0.79949 0.19621 0.18712 0.21113 1.17438 0.81413 0.75878 0.49274 0.92672 0.90945 0.78988 0.04194 0.04883 0.22180 1.17443 0.81419 0.77039 0.49506 0.93406 0.88040 0.76803 0.13737 0.15394 0.19193 0.50933 0.23841 0.50901 0.24662 0.51022 0.24038 0.50837 0.24379 0.52118 0.23967 0.52015 0.24074 0.51126 0.21562 0.50983 0.21842 0.50756 0.19493 0.50854 0.21952 0.50821 0.19990 0.51391 0.24588 0.51156 0.26023 0.51042 0.24979 0.51715 0.26495 0.49354 0.21039 0.51328 0.21818 0.51484 0.21670 0.51557 0.24395 0.51492 0.23783 0.2959 -1.9800 4.0059 4.4783 -156.2578 -173.3263 -163.7297 -7.5256 -13.8335 -0.3388 8.1801 -8.8884 0.7082 -7.5256 -13.8335 -0.3388 -514.9714 -37.7175 36.3629 -172.8244 103.1302 130.0618 -84.3673 -5.6335 38.2633 -24.5020 -23635.9027 -3739.4737 -626.6146 -934.5671 -380.1665 -468.4213 -88.6872 30.4021 -58.1899 -5408.0670 -4227.9521 -695.3900 -90.0013 6.7497 -24.4011 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 0 359.12479999999977 AuxInfo=1/0/N:18,24,22,15,13,16,17,25,9,10,11,23,19,12,14,21,8,20,1,2,7,5,6,4,3/E:(6,7)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s7s21;s22;s7s24;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.362323 0.000000 12.207654 10.099047 0.000000 4.150407 4.150728 8.784312 0.000000 9.584043 8.754747 2.815205 6.513265 0.000000 10.769657 10.102876 2.351544 7.867481 1.385523 0.000000 14.499496 14.362160 4.858084 12.043011 5.663122 4.293724 0.000000 4.953273 4.971503 7.504823 1.410512 5.131611 6.473447 10.638617 0.000000 2.806019 4.995783 10.017887 1.473410 7.575695 8.877410 12.941349 2.516806 0.000000 5.010030 2.803030 9.123170 1.474446 7.178528 8.562923 12.800870 2.516674 2.513685 0.000000 4.792376 6.340104 7.533998 2.475040 4.877014 6.092330 10.057012 1.428475 2.924679 3.831244 0.000000 6.019491 7.348519 6.499277 3.775454 3.728072 4.829462 8.687409 2.488007 4.334640 5.004303 1.410583 0.000000 6.325094 4.823542 6.332918 2.475867 4.257321 5.641990 9.893194 1.431508 3.832798 2.921897 2.444733 2.846071 0.000000 7.190414 7.241064 5.120271 4.288926 2.423376 3.671390 7.780076 2.878423 5.210286 5.214985 2.453722 1.432058 2.468939 0.000000 7.284971 6.064761 5.052315 3.749497 2.859072 4.243868 8.501300 2.456391 4.972943 4.319843 2.800155 2.453503 1.398259 1.425152 0.000000 1.890206 5.988889 10.558116 2.482015 8.049590 9.302623 13.188273 3.283990 1.540986 3.375200 3.431651 4.737672 4.566923 5.701707 5.596037 0.000000 6.011435 1.889292 9.252675 2.485479 7.516419 8.883274 13.176120 3.292931 3.380328 1.540911 4.576250 5.642688 3.438362 5.724250 4.741891 4.596897 0.000000 6.343708 8.764351 7.119644 4.997905 4.321340 5.092538 8.427295 3.862154 5.217842 6.343711 2.525084 1.522001 4.367471 2.581919 3.868505 5.430686 6.995273 0.000000 8.489558 8.522375 4.128420 5.750892 1.322109 2.305106 6.331145 4.340390 6.644398 6.637246 3.803907 2.525379 3.796603 1.462224 2.502496 7.071481 7.080278 2.999281 0.000000 11.992552 10.658195 1.261690 8.863344 2.422900 1.403544 3.855256 7.507711 9.979675 9.394783 7.298092 6.109799 6.502300 4.845049 5.130097 10.445211 9.622475 6.478790 3.600447 0.000000 13.195437 12.163365 2.424870 10.256574 3.746330 2.446648 2.457463 8.877761 11.310184 10.852872 8.538739 7.264712 7.945036 6.112880 6.557366 11.719341 11.100504 7.393262 4.746166 1.508172 0.000000 14.456989 12.905560 2.873538 11.339221 4.899096 3.703727 2.842098 9.987435 12.453748 11.834225 9.746730 8.512912 8.962187 7.303262 7.603463 12.939942 11.964426 8.707543 5.992582 2.505119 1.418874 0.000000 13.282015 13.003266 3.700143 10.709256 4.305824 2.943723 1.364905 9.307807 11.642278 11.443687 8.779703 7.431116 8.534853 6.461188 7.142570 11.918481 11.820524 7.294649 5.023000 2.593558 1.420949 2.430122 0.000000 15.619645 14.308048 4.269779 12.641606 6.148426 4.861492 2.446886 11.271670 13.711947 13.186411 10.944212 9.659560 10.296254 8.521329 8.921939 14.154269 13.340063 9.704768 7.149954 3.802539 2.439291 1.408532 2.767653 0.000000 15.592589 14.943636 5.054597 12.916922 6.423417 5.053439 1.366051 11.519602 13.889055 13.585670 11.036718 9.689909 10.669226 8.683421 9.273502 14.222127 13.854823 9.533453 7.247956 4.290118 2.782371 2.430107 2.332551 1.415718 0.000000 2.978016 4.573732 10.830858 2.112044 8.487124 9.810896 13.933450 3.382586 1.104194 2.571209 3.955370 5.357894 4.558284 6.165539 5.798536 2.169911 3.149789 6.253818 7.611090 10.866704 12.229538 13.327730 12.623590 14.611135 14.844195 0.000000 2.937266 5.716799 9.987327 2.134014 7.438164 8.678302 12.662943 2.712070 1.104100 3.371809 2.659122 3.987900 4.097506 5.037688 5.045910 2.181545 3.957200 4.656467 6.404322 9.848638 11.120401 12.279443 11.396596 13.498436 13.627080 1.770297 0.000000 4.595944 2.955928 10.156068 2.111510 8.186756 9.566896 13.769439 3.379996 2.568259 1.104348 4.554302 5.822609 3.950920 6.164757 5.338780 3.142579 2.168892 7.067863 7.601084 10.418042 11.867057 12.871340 12.416659 14.216951 14.586871 2.313595 3.589436 0.000000 5.723788 2.950273 8.537821 2.134600 6.775645 8.151220 12.346619 2.708494 3.369808 1.103860 4.090583 5.075264 2.650992 5.039043 3.975068 3.947468 2.181293 6.498433 6.385193 8.886683 10.356943 11.309408 10.985764 12.669813 13.101596 3.590837 4.230680 1.770531 0.000000 3.946419 6.792703 8.548231 2.724792 5.831590 6.973925 10.781981 2.193374 2.575816 4.194146 1.094441 2.146690 3.446285 3.431018 3.894317 2.916909 4.985881 2.672467 4.668974 8.236466 9.410990 10.653330 9.548129 11.805281 11.816335 3.617108 2.063045 4.712936 4.642160 0.000000 6.798207 3.991009 6.567335 2.738374 4.876917 6.249034 10.497169 2.203928 4.207000 2.586980 3.450052 3.939088 1.093496 3.444341 2.147518 4.988891 2.930969 5.460730 4.649778 6.930999 8.418478 9.327779 9.132354 10.699677 11.184957 4.729037 4.657788 3.627396 2.069671 4.373983 0.000000 8.318349 6.318523 4.180137 4.638454 2.498585 3.829753 8.060483 3.450371 5.950687 4.961993 3.894847 3.437023 2.166086 2.165406 1.094806 6.581015 5.244476 4.742737 2.687994 4.461690 5.947795 6.880026 6.697647 8.240566 8.716310 6.711349 6.080779 5.997458 4.454259 4.988876 2.470772 0.000000 2.433690 5.691369 10.888262 2.806799 8.519066 9.800007 13.708832 3.765020 2.206912 3.238694 4.198246 5.477583 4.852110 6.270786 5.972880 1.100107 4.592612 6.295494 7.649195 10.866373 12.176383 13.370626 12.422527 14.609926 14.720320 2.513516 3.108806 2.736127 3.664595 3.869525 5.072636 6.864431 0.000000 2.434399 6.636626 9.962754 2.783443 7.386970 8.578580 12.327012 3.106491 2.208367 3.876340 2.933385 4.067128 4.347143 5.080460 5.161853 1.099240 5.169090 4.642761 6.363592 9.760430 10.974013 12.240252 11.084108 13.411250 13.404971 3.103809 2.567421 3.863176 4.243921 2.420958 4.939748 6.165937 1.806907 0.000000 5.716327 2.433032 10.042679 2.795863 8.188988 9.538340 13.819932 3.755218 3.234137 2.206474 4.842290 5.993942 4.188513 6.270620 5.458591 4.590269 1.100173 7.215360 7.642367 10.345672 11.797375 12.678156 12.477840 14.036347 14.520041 2.740348 3.658587 2.522513 3.109471 5.050656 3.871295 6.057852 4.699978 5.297482 0.000000 6.673024 2.433777 8.353078 2.803813 6.730033 8.069512 12.357602 3.135093 3.903922 2.209663 4.380862 5.234979 2.949934 5.124181 4.087294 5.186688 1.099281 6.625684 6.388531 8.752694 10.228679 11.038986 11.009398 12.417358 12.979704 3.890798 4.282496 3.103619 2.557399 4.965260 2.427906 4.485832 5.314958 5.586975 1.807259 0.000000 5.567498 8.886997 8.210691 4.924878 5.405575 6.194528 9.429232 4.030994 4.827176 6.361935 2.602642 2.174297 4.849198 3.489703 4.627660 4.932412 7.065144 1.102778 4.084785 7.581562 8.481066 9.798579 8.334580 10.774841 10.562132 5.836871 4.153732 6.956386 6.661757 2.277536 5.925824 5.596210 5.888277 4.169878 7.149853 6.836921 0.000000 7.165189 9.241526 6.950402 5.686891 4.262257 4.863789 8.038449 4.524381 5.929825 7.001566 3.266283 2.188958 4.897953 2.921798 4.253753 6.324755 7.455864 1.106519 3.001551 6.238389 7.057887 8.319134 6.958678 9.267978 9.096489 6.900886 5.255204 7.792890 7.194542 3.445523 5.968074 5.014165 7.228638 5.621142 7.621716 6.969475 1.779988 0.000000 6.855070 9.472725 6.980660 5.689433 4.246896 4.844510 7.852400 4.526161 5.948775 6.987923 3.267777 2.189711 4.898614 2.916991 4.250573 5.933446 7.772138 1.106438 2.991378 6.234762 7.028802 8.402639 6.767910 9.325307 9.036602 7.026210 5.498180 7.681467 7.012875 3.444187 5.971607 5.010628 6.715223 5.013276 8.080810 7.418399 1.780384 1.782872 0.000000 8.639744 9.419667 4.730542 6.355339 2.122542 2.539845 5.996933 4.965406 7.060161 7.391380 4.138077 2.734784 4.671391 2.206396 3.485370 7.398185 7.877733 2.593211 1.108093 3.941483 4.800607 6.119151 4.788232 7.128219 7.029307 8.067187 6.690551 8.307847 7.229061 4.810261 5.608110 3.786662 8.070790 6.612391 8.345865 7.229171 3.685495 2.406867 2.400332 0.000000 10.854355 10.800187 3.251596 8.265227 2.104160 1.031592 3.847523 6.855081 9.145934 9.097942 6.266084 4.908423 6.202156 3.978720 4.826426 9.511264 9.466352 4.854181 2.517317 2.106264 2.570541 3.917258 2.581461 4.858823 4.784649 10.119272 8.850776 10.076894 8.762730 7.036319 6.923913 4.598377 10.086040 8.727312 10.049654 8.684331 5.930533 4.519424 4.503476 2.277893 0.000000 14.561370 12.445158 2.546000 11.221106 4.992538 4.001249 3.936297 9.916081 12.408069 11.597544 9.819755 8.671146 8.795088 7.381227 7.491060 12.980452 11.623491 9.032533 6.188780 2.668981 2.167129 1.094699 3.420113 2.196674 3.441004 13.223781 12.279975 12.649229 11.048513 10.779500 9.046741 6.666744 13.368840 12.352387 12.360328 10.665189 10.130278 8.658888 8.829141 6.484008 4.437456 0.000000 12.451818 12.679035 4.064889 10.110298 3.958994 2.712799 2.078499 8.711389 10.965286 10.928596 8.084096 6.721200 8.056037 5.873096 6.689336 11.146924 11.413995 6.476375 4.449750 2.867228 2.203472 3.441374 1.098087 3.863284 3.300245 11.981461 10.708815 11.861558 10.499826 8.792111 8.737286 6.382114 11.668778 10.266831 12.048875 10.668254 7.484806 6.213042 5.854156 4.080421 2.127075 4.349181 0.000000 16.602266 14.972243 4.957972 13.515282 7.071091 5.833228 3.424084 12.162940 14.621419 13.998947 11.893585 10.633019 11.136847 9.460911 9.782622 15.110611 14.081861 10.722370 8.120506 4.688553 3.441621 2.185219 3.861077 1.094213 2.180997 15.492314 14.418182 15.041341 13.466759 12.775838 11.478369 9.045071 15.550128 14.395638 14.786174 13.130883 11.795874 10.261078 10.379052 8.145013 5.891488 2.557642 4.955685 0.000000 16.549274 16.037618 6.134924 13.965933 7.489941 6.112867 2.090291 12.564429 14.909674 14.659224 12.037915 10.674760 11.741536 9.714073 10.344632 15.217326 14.936961 10.435873 8.267792 5.385429 3.877433 3.433517 3.306650 2.191764 1.095730 15.875650 14.624533 15.655527 14.180740 12.786160 12.271941 9.804761 15.729105 14.378758 15.590971 14.062294 11.438357 9.973832 9.904837 7.982632 5.776015 4.368378 4.163146 2.529736 0.000000 0.3195023 0.0512873 0.0447191 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= 272 272 272 272 272 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 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= 19701 NPrTT= 98486 LenC2= 14091 LenP2D= 42609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 270 270 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1910.36695383937 -1910.25552692419 0.111426915189 -1910.57326923654 -0.317742312356 -1910.65071055358 -0.077441317034 -1910.73462355322 -0.083912999645 -1910.73734280634 -0.002719253116 -1910.73817231497 -0.000829508636 -1910.73842621163 -0.000253896656 -1910.73843936291 -0.000013151277 -1910.73863120046 -0.000191837555 -1910.73863416827 -0.000002967809 -1910.73863132663 0.000002841643 -1910.73863903238 -0.000007705754 -1910.73863915586 -0.000000123484 -1910.73863916329 -0.000000007431 -1910.73863916356 -0.000000000263 -1910.73863916360 -0.000000000045 -1910.73863916367 -0.000000000065 -1910.73863916 18 1.904252372817e+03 -8.863763962813e+03 2.862927933413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. 1.16417084e-01 -7.78983874e-01 1.57605337e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024441072 -0.029257628 -0.001234856 0.013155868 0.034327593 -0.011702919 0.021552253 0.060655037 -0.038535944 0.006510885 -0.002152052 -0.016688283 -0.002687230 0.004226923 -0.002312335 -0.002772636 0.007354295 -0.006456940 -0.005994465 -0.009864927 -0.004002905 0.017273497 0.003869573 0.003985887 -0.003584987 0.004981382 0.016016451 -0.005347971 -0.005462247 0.001765596 -0.000085742 0.000598898 -0.000143652 0.004048656 -0.003573149 0.002749519 -0.000533106 0.004033832 -0.001881480 -0.012352656 -0.001154551 0.002686005 -0.005229319 0.010957747 -0.005146764 -0.022777215 0.020110215 -0.007108665 -0.009817544 -0.020628751 0.014699793 -0.002811317 -0.011022242 0.001589855 0.016095080 -0.000792629 -0.000703699 -0.014612007 -0.062795027 0.041522461 0.008692003 0.000264323 -0.001739336 0.000666262 0.009778298 0.002230197 0.000688652 -0.004597661 0.001103478 -0.008173159 0.003590105 0.002741729 -0.004902169 -0.005015681 -0.000538429 -0.005379421 -0.001887535 -0.003410174 0.004206163 0.004294840 -0.007066585 -0.003371392 -0.000628892 0.005336810 0.004617687 -0.002498807 0.004902295 0.000505802 -0.003778200 0.000254580 0.000430667 0.003786398 0.000444803 -0.000937722 -0.001954720 0.000644693 0.000213628 0.000128070 0.003123441 0.003347951 0.002069083 0.003036140 -0.001369573 -0.000946289 -0.003683460 0.002334798 -0.002042696 -0.003575740 0.003668589 0.000061178 0.000098667 -0.003627325 -0.001350075 0.004205755 -0.003878688 -0.001890553 -0.001496822 -0.007514025 -0.003700474 0.000229433 -0.003301511 -0.002494771 0.001963962 0.001150202 0.001143029 -0.000098136 -0.000346163 0.000863191 0.000246842 -0.003269239 0.001901770 0.001768196 0.001076870 0.000493779 0.000180538 0.062795027 0.011892128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1910.76233257137 -1910.76236563951 -0.000033068136 -1910.76236555170 0.000000087809 -1910.76236584665 -0.000000294951 -1910.76236595778 -0.000000111129 -1910.76236596791 -0.000000010127 -1910.76236596818 -0.000000000276 -1910.76236596827 -0.000000000091 -1910.76236596827 0.000000000004 -1910.76236597 9 1.903345685092e+03 -8.804238592355e+03 2.833578009628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700542 -100.698378 -18.743470 -14.072406 -14.052974 -14.044156 -14.014888 -10.014448 -9.971722 -9.969910 -9.968082 -9.966694 -9.965508 -9.956980 -9.951939 -9.949649 -9.942564 -9.935763 -9.932790 -9.931267 -9.919291 -9.913589 -9.913239 -9.911630 -9.907807 -9.179139 -9.176973 -7.004853 -7.002719 -6.991345 -6.991084 -6.989169 -6.988892 -0.970327 -0.923993 -0.898605 -0.880075 -0.802465 -0.788292 -0.784718 -0.774371 -0.748806 -0.721062 -0.714326 -0.706627 -0.695676 -0.656798 -0.638625 -0.616389 -0.598018 -0.594352 -0.585332 -0.567409 -0.555406 -0.551410 -0.525485 -0.500924 -0.497071 -0.486306 -0.467372 -0.460292 -0.445510 -0.441268 -0.439638 -0.433378 -0.422844 -0.411034 -0.408106 -0.399844 -0.392278 -0.389231 -0.388069 -0.377717 -0.373012 -0.371826 -0.368964 -0.365755 -0.358032 -0.355813 -0.354950 -0.346568 -0.344181 -0.338770 -0.329404 -0.324610 -0.308835 -0.282671 -0.270857 -0.268478 -0.266148 -0.264730 -0.263022 -0.255270 -0.239470 -0.232558 -0.226718 -0.222593 -0.206565 -0.180096 -0.098899 -0.074811 -0.072237 -0.049554 -0.043073 -0.033092 -0.007088 0.006714 0.037798 0.056200 0.058853 0.070759 0.076958 0.078254 0.083258 0.091064 0.097289 0.100323 0.102014 0.107281 0.108998 0.114353 0.122357 0.127676 0.133922 0.139755 0.140850 0.143386 0.147775 0.152191 0.156644 0.162541 0.164874 0.173363 0.175454 0.185562 0.188854 0.201983 0.207705 0.212614 0.216221 0.218222 0.225995 0.229256 0.236013 0.244284 0.248325 0.250267 0.254025 0.257007 0.266458 0.267663 0.276209 0.278889 0.282978 0.290001 0.295918 0.306442 0.310224 0.314449 0.321817 0.322650 0.325224 0.335727 0.338864 0.345575 0.352809 0.361424 0.363910 0.366317 0.369032 0.371650 0.376520 0.379302 0.382293 0.388220 0.390023 0.392019 0.397843 0.406922 0.408426 0.408857 0.420695 0.426122 0.428174 0.436117 0.438538 0.452744 0.460919 0.466959 0.471797 0.473947 0.484263 0.496270 0.507492 0.521460 0.530843 0.548535 0.552743 0.571050 0.579059 0.589618 0.597814 0.610707 0.612565 0.615504 0.620497 0.621027 0.633949 0.636127 0.648402 0.652714 0.666120 0.674565 0.690523 0.699290 0.704640 0.714824 0.721806 0.733730 0.747500 0.755625 0.786228 0.809702 0.813526 0.826819 0.843025 0.848771 0.858364 0.863961 0.881681 0.886801 0.900079 0.907227 0.922173 0.929195 0.937515 0.943401 0.947271 0.978663 0.991050 0.998176 1.003016 1.012028 1.029356 1.051710 1.060740 1.070197 1.079209 1.082443 1.101459 1.105196 1.116658 1.122111 1.132263 1.138722 1.149224 1.172455 1.175226 1.183857 1.214958 1.241428 1.264999 1.298644 1.318446 1.341859 1.356453 1.390777 1.448245 1.462443 1.480078 1.523430 1.555415 1.685771 5.892425 5.893682 5.895888 5.898665 5.912002 5.914370 8.648625 8.663498 22.283618 22.295423 22.460621 22.465837 22.476898 22.541435 22.545014 22.565456 22.576028 22.585706 22.603469 22.606596 22.624420 22.630773 22.684769 22.707864 22.751773 22.802673 31.430894 31.500568 31.527915 31.544488 41.550310 217.522276 217.539155 137.017149 137.017146 29.117400 22.044909 22.047087 22.046508 22.046536 15.956815 15.957651 15.957649 15.956934 15.957994 15.958005 15.954675 15.955906 15.953292 15.953550 15.954667 15.955299 15.955064 15.953642 15.953217 15.953987 15.953809 15.955695 21.398425 21.398432 20.479904 20.479880 20.497464 20.497815 20.497470 20.497851 2.242140 2.395729 1.792133 1.838437 1.736989 2.224472 2.062394 2.159585 1.751977 1.669030 1.695735 2.012664 1.791758 1.948492 1.562544 1.772078 1.681699 1.658162 1.587609 1.587655 1.570514 1.538652 1.528521 1.251166 1.168366 1.268202 1.385179 1.508048 1.387425 1.158154 1.160278 1.515049 1.262439 1.290246 1.379851 1.321477 1.303048 0.985111 1.342034 1.274993 1.842177 1.575769 1.185241 1.634397 1.414382 1.338319 1.900060 1.403917 1.488679 1.200074 1.535560 1.442095 1.463068 1.538663 1.496501 2.262225 2.220494 2.209519 2.292233 1.399275 1.849935 1.168594 1.747049 2.056289 2.227932 1.728535 1.690210 1.650414 1.648353 2.070998 1.822323 2.472084 1.960646 1.834817 1.407853 1.182865 1.118031 1.488227 1.588167 1.772277 1.191720 1.534365 1.386102 1.401734 1.541725 1.684682 1.686256 1.276710 1.214217 1.297002 1.263317 1.299815 1.123617 1.615888 1.109108 1.390278 1.307776 1.291337 1.813616 1.291089 1.294114 1.483302 1.493572 1.593171 1.308326 1.405677 1.499912 1.313253 1.304898 1.138461 1.352962 1.449350 1.394628 1.624369 1.562271 1.534161 2.081909 1.459102 1.474504 1.557199 1.546588 1.473829 1.393805 1.621474 1.521097 1.476384 1.755317 1.485007 1.427234 1.820871 1.818854 1.667452 2.309702 1.973970 2.130672 2.123744 1.895868 2.314136 1.697648 1.980322 1.940396 2.257727 2.021896 1.723091 2.182481 2.037005 2.195398 2.003488 1.872996 1.971567 2.198842 2.003111 1.857495 2.478490 2.065621 1.926644 2.850705 1.861036 2.312795 1.915404 2.370729 2.505772 1.875610 2.162293 2.187477 2.252844 2.582061 3.067731 2.478619 2.529250 2.222906 2.619801 2.200653 2.959030 2.921204 2.388126 2.270617 2.595946 2.152528 2.881803 2.528254 3.133433 3.181828 3.116971 2.207851 2.342403 2.299129 2.883565 2.560199 2.597022 2.625707 2.811358 2.706072 2.740369 2.741142 2.911435 2.704496 3.028389 2.693421 3.009024 2.863514 2.853450 2.857867 2.933371 2.990688 2.927578 2.912871 3.028915 2.990597 2.861205 2.929961 2.666373 2.547546 2.763945 2.581373 2.820333 2.817552 2.888020 2.798784 2.751479 2.622394 2.879424 2.751350 2.884655 2.753997 2.730857 2.899027 2.752287 2.715210 2.897575 3.495025 3.033725 2.793516 3.132775 2.878516 3.551550 2.973192 4.108109 4.036619 5.133627 16.529579 16.523109 16.521155 16.527475 16.559566 16.561901 34.761427 34.768984 57.411109 57.412571 57.409335 57.408826 57.407398 57.410261 57.402095 57.377985 57.400523 57.404003 57.388224 57.404706 57.391285 57.391838 57.394774 57.385505 57.401266 57.386000 80.092076 80.068609 80.068861 80.049371 105.844778 561.711075 561.729245 1.903345685092D+03 PT6374.500S 2018-02-20T11:57:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.004186 -0.011780 -0.159343 -0.179213 0.069840 -0.409786 0.008025 0.505883 -0.409127 -0.377224 -0.612789 0.352064 -0.396771 0.283565 -0.395843 -0.621812 -0.627130 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0.79733 -0.10244 -0.17618 0.16793 1.17432 0.81424 0.73472 0.63343 0.87780 0.85802 0.90420 0.16100 0.10444 0.12807 1.17432 0.81424 0.73478 0.63368 0.94768 0.79350 0.89840 0.20652 0.05668 0.12659 1.17429 0.81397 0.74211 0.56118 0.92177 0.89887 0.82492 0.16660 0.20949 0.28080 1.17442 0.81383 0.75405 0.42649 0.92041 0.88835 0.75841 -0.12097 -0.13942 0.18345 1.17429 0.81406 0.74337 0.55500 0.91664 0.91278 0.81385 0.03965 0.14320 0.26819 1.17429 0.81391 0.74862 0.45722 0.89157 0.91028 0.82491 -0.11659 -0.21185 0.18712 1.17439 0.81393 0.75241 0.59042 0.94066 0.92293 0.74422 0.12451 0.13445 0.21288 1.17449 0.81407 0.73639 0.77227 0.85477 0.80693 0.91700 0.21062 0.14854 0.15113 1.17449 0.81408 0.73626 0.77199 0.94502 0.72638 0.90799 0.27545 0.08842 0.14540 1.17418 0.81428 0.72153 0.74371 0.93528 0.87779 0.92049 0.26692 0.16774 0.21598 1.17435 0.81402 0.76254 0.54121 0.91854 0.89286 0.79187 0.05834 0.20209 0.24655 1.17449 0.81406 0.78932 0.22868 0.89166 0.84923 0.75834 0.10805 0.04388 0.16389 1.17436 0.81395 0.75617 0.45912 0.90531 0.91337 0.78859 -0.07884 -0.17883 0.21607 1.17443 0.81404 0.76162 0.53869 0.91851 0.95375 0.72437 -0.00993 0.17820 0.20445 1.17440 0.81407 0.76044 0.54812 0.89177 0.92218 0.77179 0.17575 0.16884 0.22168 1.17440 0.81415 0.75819 0.50937 0.93401 0.91992 0.75899 0.05363 0.01524 0.23907 1.17446 0.81419 0.77188 0.49775 0.93079 0.89659 0.74494 0.13792 0.14516 0.21203 0.51353 0.23523 0.51252 0.23611 0.51342 0.23790 0.51237 0.23398 0.51849 0.24694 0.51742 0.24505 0.51050 0.20470 0.51057 0.21941 0.51102 0.19378 0.51063 0.22154 0.51065 0.19393 0.51214 0.25119 0.50778 0.25924 0.50790 0.25987 0.51576 0.26835 0.49389 0.21713 0.50835 0.20771 0.51755 0.24354 0.51271 0.24959 0.51552 0.23612 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 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.055289 -0.052248 -0.228954 -0.173992 0.049673 -0.412539 -0.002926 0.483974 -0.390227 -0.386377 -0.594004 0.340961 -0.381029 0.320508 -0.410789 -0.586216 -0.585468 -0.837906 -0.402375 0.178393 0.230724 -0.258128 -0.449045 -0.176984 -0.325699 0.251245 0.251364 0.248681 0.253648 0.234566 0.237533 0.284801 0.270024 0.295202 0.267832 0.295421 0.236679 0.232977 0.232229 0.215882 0.288986 0.283935 0.238912 0.237695 0.248353 0.00000 3.13293675e-01 -1.13494894e+00 6.98637881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7963 -2.8848 1.7758 3.4798 -155.2281 -178.5011 -162.5312 -2.8153 -7.2263 -1.2867 10.1920 -13.0810 2.8889 -2.8153 -7.2263 -1.2867 -599.0974 -56.7020 -4.7728 -178.9816 116.9600 56.9749 -83.0873 -4.0761 11.5783 -12.7332 -24324.5659 -4084.1725 -372.5195 -640.7467 -211.5602 -288.3508 -68.3125 73.5462 -33.8442 -5783.4722 -4309.6512 -692.3500 -49.3953 5.7774 -6.0350 0 -1910.762366 7.198E-9 2.262E-5 7.5775382,-9.7253806,2.1478424,-2.0930772,-5.372545,-0.9565929 C01 [X(C18H20Cl2N4O1)] 0.3132937 -1.1349489 0.6986379 @ 0.000019589 -0.000017019 0.000023089 0.000018342 0.000037517 -0.000037566 0.000012859 0.000012234 0.000010017 -0.000028584 -0.000033010 0.000020374 0.000028595 0.000001264 -0.000006044 -0.000043076 -0.000009766 0.000006912 0.000028041 0.000026097 0.000010954 -0.000066623 -0.000001586 0.000034573 0.000056608 -0.000040547 -0.000070728 0.000046241 0.000088837 -0.000003887 0.000017946 -0.000015878 -0.000025849 0.000002481 0.000017436 -0.000006588 0.000003041 0.000008655 -0.000008116 0.000017592 0.000004611 0.000018250 0.000005332 -0.000029516 -0.000004721 -0.000038309 0.000051786 0.000012805 -0.000033481 -0.000067259 0.000016088 0.000005154 0.000036229 0.000025733 -0.000050216 -0.000020790 0.000030525 -0.000010386 -0.000032325 -0.000037455 -0.000037750 0.000034805 0.000025891 0.000015665 -0.000009317 -0.000022112 0.000005933 -0.000032742 -0.000001027 -0.000007429 -0.000016284 0.000005836 -0.000004822 0.000007132 0.000010018 0.000000634 0.000007764 0.000011031 0.000001066 -0.000000012 0.000014862 -0.000009916 -0.000008785 -0.000013772 -0.000001444 -0.000002005 -0.000011414 -0.000000299 0.000010421 -0.000003190 -0.000004381 -0.000007752 -0.000021363 0.000003128 0.000009859 -0.000001660 -0.000001564 -0.000007670 -0.000007162 0.000002607 -0.000008781 0.000000207 0.000002412 0.000009298 0.000001447 0.000013513 0.000003929 -0.000003897 -0.000009819 -0.000007478 0.000013910 0.000000901 0.000001838 -0.000009575 0.000013808 -0.000011966 -0.000006785 0.000021237 0.000008642 -0.000013727 0.000012042 0.000004535 0.000003210 -0.000000454 -0.000004447 0.000009103 -0.000005753 0.000006796 0.000011831 -0.000002870 -0.000001417 0.000001027 0.000002410 -0.000003331 -0.000001057 359.12479999999977 AuxInfo=1/0/N:18,24,22,15,13,16,17,25,9,10,11,23,19,12,14,21,8,20,1,2,7,5,6,4,3/E:(6,7)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s7s21;s22;s7s24;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000260053 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H20Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12479999999977 0 1 AuxInfo=1/0/N:18,24,22,15,13,16,17,25,9,10,11,23,19,12,14,21,8,20,1,2,7,5,6,4,3/E:(6,7)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s7s21;s22;s7s24;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16108.inp" -scrdir="/scratch/" chk=000260053-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 000260053 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000098 0.000028 0.021392 0.006951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2156.5525578469 306 704 306 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 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 0 359.12479999999977 AuxInfo=1/0/N:18,24,22,15,13,16,17,25,9,10,11,23,19,12,14,21,8,20,1,2,7,5,6,4,3/E:(6,7)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s7s21;s22;s7s24;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.362323 0.000000 12.207654 10.099047 0.000000 4.150407 4.150728 8.784312 0.000000 9.584043 8.754747 2.815205 6.513265 0.000000 10.769657 10.102876 2.351544 7.867481 1.385523 0.000000 14.499496 14.362159 4.858084 12.043011 5.663122 4.293724 0.000000 4.953274 4.971502 7.504824 1.410512 5.131611 6.473447 10.638617 0.000000 2.806020 4.995783 10.017887 1.473410 7.575695 8.877410 12.941349 2.516806 0.000000 5.010030 2.803030 9.123170 1.474445 7.178528 8.562924 12.800870 2.516674 2.513685 0.000000 4.792376 6.340104 7.533998 2.475041 4.877014 6.092330 10.057012 1.428476 2.924679 3.831244 0.000000 6.019491 7.348519 6.499277 3.775454 3.728073 4.829462 8.687410 2.488007 4.334639 5.004303 1.410583 0.000000 6.325094 4.823542 6.332918 2.475866 4.257322 5.641991 9.893195 1.431508 3.832798 2.921897 2.444733 2.846071 0.000000 7.190414 7.241064 5.120271 4.288926 2.423376 3.671390 7.780075 2.878424 5.210286 5.214986 2.453722 1.432058 2.468939 0.000000 7.284971 6.064760 5.052315 3.749496 2.859072 4.243869 8.501301 2.456390 4.972943 4.319842 2.800155 2.453504 1.398259 1.425152 0.000000 1.890206 5.988889 10.558117 2.482015 8.049590 9.302623 13.188273 3.283990 1.540986 3.375200 3.431651 4.737672 4.566923 5.701707 5.596036 0.000000 6.011436 1.889291 9.252675 2.485479 7.516419 8.883275 13.176120 3.292931 3.380328 1.540911 4.576250 5.642689 3.438362 5.724250 4.741890 4.596897 0.000000 6.343708 8.764351 7.119644 4.997905 4.321340 5.092538 8.427295 3.862154 5.217842 6.343711 2.525084 1.522001 4.367471 2.581919 3.868505 5.430686 6.995273 0.000000 8.489558 8.522375 4.128419 5.750892 1.322109 2.305106 6.331146 4.340390 6.644397 6.637246 3.803907 2.525379 3.796602 1.462224 2.502496 7.071481 7.080277 2.999282 0.000000 11.992553 10.658196 1.261690 8.863345 2.422900 1.403544 3.855256 7.507711 9.979675 9.394784 7.298092 6.109800 6.502301 4.845050 5.130097 10.445211 9.622476 6.478790 3.600448 0.000000 13.195438 12.163365 2.424870 10.256575 3.746330 2.446648 2.457462 8.877762 11.310184 10.852873 8.538739 7.264713 7.945036 6.112881 6.557367 11.719342 11.100505 7.393263 4.746167 1.508172 0.000000 14.456989 12.905560 2.873538 11.339221 4.899096 3.703727 2.842097 9.987435 12.453747 11.834225 9.746730 8.512913 8.962187 7.303262 7.603463 12.939941 11.964425 8.707543 5.992582 2.505119 1.418874 0.000000 13.282015 13.003266 3.700143 10.709256 4.305824 2.943723 1.364904 9.307807 11.642277 11.443687 8.779703 7.431116 8.534853 6.461187 7.142570 11.918481 11.820524 7.294649 5.023000 2.593557 1.420949 2.430122 0.000000 15.619645 14.308048 4.269779 12.641606 6.148426 4.861492 2.446885 11.271670 13.711947 13.186411 10.944212 9.659560 10.296254 8.521329 8.921939 14.154269 13.340063 9.704769 7.149955 3.802539 2.439291 1.408533 2.767653 0.000000 15.592589 14.943635 5.054596 12.916922 6.423417 5.053439 1.366050 11.519602 13.889054 13.585670 11.036718 9.689909 10.669226 8.683421 9.273503 14.222127 13.854823 9.533454 7.247956 4.290118 2.782370 2.430106 2.332551 1.415718 0.000000 2.978017 4.573732 10.830858 2.112044 8.487124 9.810896 13.933450 3.382585 1.104194 2.571208 3.955370 5.357894 4.558284 6.165539 5.798535 2.169911 3.149789 6.253818 7.611089 10.866704 12.229538 13.327729 12.623590 14.611135 14.844195 0.000000 2.937267 5.716799 9.987327 2.134014 7.438163 8.678302 12.662943 2.712070 1.104100 3.371808 2.659122 3.987900 4.097506 5.037688 5.045909 2.181545 3.957200 4.656467 6.404322 9.848638 11.120402 12.279442 11.396596 13.498436 13.627080 1.770297 0.000000 4.595945 2.955927 10.156068 2.111510 8.186757 9.566896 13.769439 3.379997 2.568259 1.104349 4.554303 5.822609 3.950920 6.164758 5.338780 3.142579 2.168892 7.067864 7.601084 10.418043 11.867058 12.871340 12.416659 14.216952 14.586871 2.313595 3.589436 0.000000 5.723788 2.950273 8.537822 2.134600 6.775645 8.151221 12.346620 2.708494 3.369808 1.103860 4.090584 5.075264 2.650992 5.039044 3.975068 3.947468 2.181293 6.498433 6.385192 8.886684 10.356944 11.309408 10.985764 12.669813 13.101596 3.590836 4.230679 1.770531 0.000000 3.946419 6.792703 8.548231 2.724792 5.831590 6.973926 10.781982 2.193374 2.575815 4.194146 1.094441 2.146690 3.446284 3.431018 3.894317 2.916908 4.985881 2.672468 4.668974 8.236466 9.410991 10.653331 9.548129 11.805281 11.816335 3.617107 2.063045 4.712936 4.642160 0.000000 6.798207 3.991009 6.567335 2.738374 4.876917 6.249034 10.497168 2.203928 4.207000 2.586981 3.450053 3.939088 1.093496 3.444341 2.147518 4.988892 2.930969 5.460730 4.649777 6.930999 8.418479 9.327779 9.132354 10.699677 11.184957 4.729038 4.657788 3.627397 2.069672 4.373983 0.000000 8.318349 6.318522 4.180137 4.638454 2.498586 3.829754 8.060483 3.450371 5.950686 4.961993 3.894847 3.437023 2.166086 2.165406 1.094806 6.581014 5.244476 4.742737 2.687994 4.461690 5.947796 6.880026 6.697647 8.240567 8.716310 6.711348 6.080779 5.997458 4.454259 4.988876 2.470771 0.000000 2.433691 5.691369 10.888262 2.806799 8.519065 9.800007 13.708832 3.765020 2.206913 3.238694 4.198246 5.477583 4.852109 6.270786 5.972879 1.100108 4.592612 6.295494 7.649195 10.866373 12.176383 13.370625 12.422526 14.609926 14.720320 2.513516 3.108806 2.736128 3.664594 3.869525 5.072636 6.864430 0.000000 2.434399 6.636625 9.962754 2.783443 7.386970 8.578580 12.327012 3.106490 2.208366 3.876339 2.933385 4.067127 4.347142 5.080460 5.161852 1.099240 5.169090 4.642760 6.363592 9.760430 10.974014 12.240251 11.084108 13.411250 13.404970 3.103808 2.567421 3.863175 4.243920 2.420957 4.939748 6.165936 1.806907 0.000000 5.716328 2.433032 10.042679 2.795862 8.188988 9.538340 13.819931 3.755217 3.234136 2.206474 4.842289 5.993942 4.188513 6.270619 5.458590 4.590269 1.100173 7.215360 7.642366 10.345672 11.797375 12.678156 12.477839 14.036346 14.520040 2.740348 3.658586 2.522513 3.109471 5.050655 3.871295 6.057852 4.699978 5.297481 0.000000 6.673024 2.433777 8.353079 2.803813 6.730033 8.069513 12.357602 3.135093 3.903922 2.209663 4.380863 5.234980 2.949934 5.124182 4.087295 5.186687 1.099281 6.625685 6.388531 8.752695 10.228680 11.038986 11.009398 12.417358 12.979704 3.890798 4.282495 3.103619 2.557400 4.965260 2.427907 4.485832 5.314958 5.586974 1.807259 0.000000 5.567498 8.886996 8.210691 4.924878 5.405575 6.194528 9.429232 4.030994 4.827176 6.361935 2.602641 2.174297 4.849197 3.489702 4.627660 4.932411 7.065144 1.102777 4.084785 7.581562 8.481067 9.798579 8.334580 10.774842 10.562132 5.836871 4.153732 6.956386 6.661757 2.277536 5.925824 5.596209 5.888276 4.169877 7.149852 6.836921 0.000000 7.165190 9.241526 6.950401 5.686891 4.262256 4.863789 8.038449 4.524381 5.929825 7.001565 3.266283 2.188957 4.897953 2.921797 4.253753 6.324755 7.455864 1.106519 3.001550 6.238389 7.057887 8.319134 6.958678 9.267978 9.096489 6.900886 5.255204 7.792891 7.194542 3.445524 5.968074 5.014165 7.228638 5.621142 7.621715 6.969475 1.779988 0.000000 6.855070 9.472725 6.980660 5.689433 4.246896 4.844510 7.852401 4.526161 5.948775 6.987923 3.267777 2.189711 4.898614 2.916991 4.250573 5.933446 7.772139 1.106439 2.991378 6.234762 7.028802 8.402639 6.767910 9.325307 9.036601 7.026210 5.498181 7.681468 7.012875 3.444188 5.971607 5.010628 6.715222 5.013276 8.080810 7.418400 1.780384 1.782873 0.000000 8.639744 9.419667 4.730542 6.355339 2.122542 2.539845 5.996934 4.965407 7.060161 7.391380 4.138076 2.734785 4.671391 2.206396 3.485371 7.398185 7.877733 2.593211 1.108093 3.941483 4.800608 6.119151 4.788232 7.128219 7.029307 8.067187 6.690551 8.307848 7.229061 4.810262 5.608110 3.786663 8.070790 6.612391 8.345865 7.229171 3.685495 2.406866 2.400332 0.000000 10.854355 10.800187 3.251596 8.265227 2.104160 1.031592 3.847523 6.855081 9.145934 9.097943 6.266084 4.908424 6.202156 3.978720 4.826427 9.511264 9.466352 4.854182 2.517318 2.106264 2.570541 3.917257 2.581461 4.858823 4.784649 10.119272 8.850776 10.076895 8.762730 7.036319 6.923913 4.598377 10.086040 8.727312 10.049654 8.684331 5.930533 4.519424 4.503476 2.277893 0.000000 14.561370 12.445158 2.545999 11.221106 4.992537 4.001249 3.936296 9.916081 12.408068 11.597544 9.819754 8.671146 8.795088 7.381227 7.491061 12.980452 11.623491 9.032533 6.188780 2.668981 2.167129 1.094698 3.420112 2.196674 3.441003 13.223781 12.279974 12.649229 11.048514 10.779500 9.046741 6.666745 13.368839 12.352386 12.360328 10.665189 10.130278 8.658887 8.829140 6.484008 4.437455 0.000000 12.451818 12.679035 4.064889 10.110298 3.958995 2.712798 2.078499 8.711389 10.965285 10.928596 8.084095 6.721200 8.056037 5.873095 6.689337 11.146924 11.413995 6.476375 4.449751 2.867228 2.203472 3.441375 1.098087 3.863284 3.300245 11.981461 10.708815 11.861558 10.499826 8.792111 8.737285 6.382114 11.668777 10.266831 12.048875 10.668255 7.484805 6.213041 5.854155 4.080421 2.127074 4.349181 0.000000 16.602267 14.972243 4.957972 13.515282 7.071092 5.833228 3.424084 12.162940 14.621419 13.998948 11.893585 10.633019 11.136847 9.460911 9.782623 15.110612 14.081862 10.722371 8.120506 4.688553 3.441621 2.185220 3.861078 1.094213 2.180997 15.492314 14.418182 15.041342 13.466759 12.775839 11.478369 9.045072 15.550128 14.395638 14.786174 13.130884 11.795874 10.261078 10.379052 8.145013 5.891489 2.557642 4.955686 0.000000 16.549274 16.037617 6.134924 13.965933 7.489941 6.112867 2.090290 12.564429 14.909674 14.659224 12.037915 10.674760 11.741536 9.714072 10.344632 15.217325 14.936960 10.435873 8.267792 5.385428 3.877432 3.433517 3.306650 2.191764 1.095730 15.875649 14.624533 15.655527 14.180741 12.786160 12.271940 9.804761 15.729105 14.378758 15.590970 14.062294 11.438357 9.973831 9.904837 7.982631 5.776015 4.368378 4.163146 2.529736 0.000000 C18H20Cl2N4O 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 0 359.12479999999977 AuxInfo=1/0/N:18,24,22,15,13,16,17,25,9,10,11,23,19,12,14,21,8,20,1,2,7,5,6,4,3/E:(6,7)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s7s21;s22;s7s24;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3195023 0.0512873 0.0447191 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= 19701 NPrTT= 98486 LenC2= 14091 LenP2D= 42609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 270 270 270 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1910.39301561121 -1910.47517623392 -0.082160622712 -1910.51884434883 -0.043668114909 -1910.14277556189 0.376068786942 -1910.73653333737 -0.593757775480 -1910.75595217098 -0.019418833612 -1910.76138224113 -0.005430070154 -1910.76205293903 -0.000670697898 -1910.76211472284 -0.000061783811 -1910.76212731377 -0.000012590931 -1910.76213057168 -0.000003257910 -1910.76236246133 -0.000231889648 -1910.76236859355 -0.000006132214 -1910.76236309997 0.000005493574 -1910.76236932034 -0.000006220372 -1910.76236954984 -0.000000229494 -1910.76236955148 -0.000000001639 -1910.76236955159 -0.000000000118 -1910.76236955166 -0.000000000065 -1910.76236955 19 1.903345675166e+03 -8.804238577987e+03 2.833577975423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 939523336 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= 590000000 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= 2.05D-14 1.00D-09 XBig12= 1.81D+03 3.47D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 5.12D+02 5.99D+00. 135 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.63D+00 1.26D-01. 135 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 9.63D-04 2.33D-03. 103 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.76D-07 4.45D-05. 13 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.36D-11 3.12D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.76D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 658 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 565.728 -11.948 266.072 -1.000 -14.580 125.558 925.470 -47.949 543.389 5.884 -47.477 206.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5285.700S 2018-02-20T12:19:15.000+01:00 -100.70054 -100.69838 -18.74347 -14.07241 -14.05298 -14.04416 -14.01489 -10.01445 -9.97172 -9.96991 -9.96808 -9.96670 -9.96551 -9.95698 -9.95194 -9.94965 -9.94256 -9.93576 -9.93279 -9.93127 -9.91929 -9.91359 -9.91324 -9.91163 -9.90781 -9.17914 -9.17697 -7.00485 -7.00272 -6.99134 -6.99108 -6.98917 -6.98889 -0.97033 -0.92399 -0.89861 -0.88008 -0.80247 -0.78829 -0.78472 -0.77437 -0.74881 -0.72106 -0.71433 -0.70663 -0.69568 -0.65680 -0.63863 -0.61639 -0.59802 -0.59435 -0.58533 -0.56741 -0.55541 -0.55141 -0.52549 -0.50092 -0.49707 -0.48631 -0.46737 -0.46029 -0.44551 -0.44127 -0.43964 -0.43338 -0.42284 -0.41103 -0.40811 -0.39984 -0.39228 -0.38923 -0.38807 -0.37772 -0.37301 -0.37183 -0.36897 -0.36575 -0.35803 -0.35581 -0.35495 -0.34657 -0.34418 -0.33877 -0.32940 -0.32461 -0.30884 -0.28267 -0.27086 -0.26848 -0.26615 -0.26473 -0.26302 -0.25527 -0.23947 -0.23256 -0.22672 -0.22259 -0.20657 -0.18010 -0.09890 -0.07481 -0.07224 -0.04955 -0.04307 -0.03309 -0.00709 0.00671 0.03780 0.05620 0.05885 0.07076 0.07696 0.07825 0.08325 0.09106 0.09729 0.10032 0.10201 0.10728 0.10900 0.11435 0.12236 0.12768 0.13392 0.13975 0.14085 0.14339 0.14777 0.15219 0.15664 0.16254 0.16487 0.17336 0.17545 0.18556 0.18885 0.20198 0.20771 0.21261 0.21622 0.21822 0.22599 0.22925 0.23601 0.24429 0.24833 0.25026 0.25402 0.25701 0.26646 0.26767 0.27621 0.27889 0.28298 0.29000 0.29591 0.30644 0.31023 0.31445 0.32182 0.32264 0.32521 0.33572 0.33886 0.34558 0.35281 0.36142 0.36391 0.36631 0.36903 0.37165 0.37652 0.37930 0.38229 0.38822 0.39002 0.39202 0.39784 0.40691 0.40842 0.40885 0.42069 0.42612 0.42817 0.43612 0.43854 0.45274 0.46092 0.46696 0.47180 0.47395 0.48426 0.49627 0.50749 0.52146 0.53084 0.54853 0.55274 0.57105 0.57906 0.58962 0.59781 0.61070 0.61256 0.61550 0.62049 0.62103 0.63395 0.63613 0.64839 0.65271 0.66612 0.67456 0.69052 0.69929 0.70464 0.71483 0.72181 0.73373 0.74750 0.75562 0.78622 0.80970 0.81353 0.82682 0.84302 0.84877 0.85836 0.86396 0.88168 0.88680 0.90008 0.90723 0.92217 0.92919 0.93751 0.94340 0.94727 0.97866 0.99104 0.99817 1.00301 1.01202 1.02935 1.05170 1.06074 1.07020 1.07921 1.08243 1.10146 1.10519 1.11665 1.12211 1.13226 1.13871 1.14922 1.17245 1.17522 1.18386 1.21495 1.24143 1.26500 1.29864 1.31845 1.34186 1.35645 1.39077 1.44824 1.46245 1.48008 1.52342 1.55541 1.68578 5.89242 5.89368 5.89588 5.89867 5.91202 5.91437 8.64863 8.66350 22.28362 22.29542 22.46062 22.46584 22.47690 22.54143 22.54501 22.56546 22.57603 22.58570 22.60347 22.60659 22.62442 22.63077 22.68477 22.70786 22.75177 22.80267 31.43089 31.50057 31.52791 31.54449 41.55031 217.52228 217.53916 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 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.055287 -0.052252 -0.228953 -0.173994 0.049687 -0.412542 -0.002924 0.483934 -0.390280 -0.386359 -0.594012 0.340937 -0.380983 0.320544 -0.410780 -0.586179 -0.585469 -0.837896 -0.402419 0.178396 0.230733 -0.258124 -0.449048 -0.176985 -0.325703 0.251255 0.251379 0.248673 0.253648 0.234569 0.237526 0.284797 0.270017 0.295194 0.267829 0.295423 0.236675 0.232974 0.232228 0.215892 0.288983 0.283933 0.238909 0.237696 0.248356 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 N N N N C C C C C C C C C C C C C C C C C C -0.055287 -0.052252 -0.228953 -0.173994 0.049687 -0.123559 -0.002924 0.483934 0.112354 0.115962 -0.359443 0.340937 -0.143457 0.320544 -0.125983 -0.020968 -0.022216 -0.136019 -0.186527 0.178396 0.230733 0.025809 -0.210139 0.060711 -0.077347 0.00000 3.04548746e-01 -1.12094371e+00 7.24568858e-01 5.65727619e+02 -1.19482381e+01 2.66072371e+02 -1.00015418e+00 -1.45804724e+01 1.25558113e+02 -5.0501 -2.3394 -0.0026 -0.0021 -0.0017 3.8358 14.9200 15.5451 23.9359 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 14.9104 15.5067 23.8708 28.6508 38.6624 42.3572 47.6895 65.2493 88.5644 102.6308 113.3480 126.9211 156.1428 164.9845 176.5842 189.1631 203.2873 211.2320 219.0962 222.6250 243.9964 249.1651 275.7971 335.0560 352.5089 373.8756 389.6063 403.8883 411.1392 422.4659 466.8831 479.1938 506.2287 534.4349 554.2257 591.1904 597.3275 610.9961 625.5495 667.6035 694.1216 697.6686 700.2229 705.1359 720.2122 740.6342 783.1670 789.1135 811.3880 828.6547 834.5335 854.8055 875.1664 901.9469 915.5579 933.7137 958.3884 963.4911 988.9347 997.8638 1000.9613 1003.8671 1006.1879 1016.0890 1034.7792 1036.8340 1037.5590 1041.5261 1050.5625 1106.5453 1107.5826 1119.2739 1136.4614 1175.3035 1197.6726 1212.7990 1221.7586 1248.2015 1254.3722 1257.2236 1264.3298 1282.1272 1293.4138 1305.1786 1311.6352 1331.0483 1339.1636 1351.9348 1354.2431 1373.6744 1394.6501 1400.6408 1405.5326 1441.0322 1455.9971 1458.9924 1459.8352 1475.0486 1478.2435 1486.6138 1503.1586 1506.6451 1517.8728 1543.9289 1546.9227 1575.4992 1583.5977 1614.4142 1626.0705 2974.7644 2984.7507 3015.8565 3020.9555 3052.1272 3062.8499 3063.3225 3071.8446 3077.0849 3085.4502 3101.9377 3137.6937 3145.5505 3147.2122 3147.8989 3148.3414 3155.4472 3168.5530 3174.3095 3377.8948 7.8507 6.7788 9.8115 11.8555 5.7341 6.6480 5.8688 5.3613 3.8610 4.4521 3.2893 2.7930 1.1754 4.4705 5.4643 3.4333 3.3893 5.6955 4.5099 4.6840 4.1674 3.3314 4.5962 4.0374 5.5628 3.4287 3.9193 4.0405 4.8821 4.1539 3.0934 5.4007 4.1606 5.0840 4.2249 2.9553 4.7857 6.5359 1.2829 7.0428 7.2406 6.3346 6.0220 4.7741 1.7792 3.1685 1.1261 1.1920 4.2134 1.4084 1.8092 1.5072 5.3963 5.4445 1.4279 1.5177 1.4552 2.1843 1.3567 1.4247 2.8346 1.5854 1.5792 5.4319 3.8149 3.6260 3.7005 1.5660 1.6191 2.5296 1.6307 1.4610 2.7041 1.4943 1.3642 1.7670 2.0433 2.5873 1.1820 1.1879 1.5167 1.5749 1.1967 1.4235 10.9053 1.3733 1.6490 1.2510 1.4577 2.8712 1.9418 1.4118 1.9883 2.6170 1.9476 1.1347 1.0941 1.0465 1.3326 1.1515 1.6637 1.1715 2.4388 5.7707 5.8740 5.4412 5.7813 7.8070 6.3365 1.0415 1.0820 1.0601 1.0607 1.0976 1.0571 1.0578 1.1032 1.1039 1.0979 1.0908 1.0889 1.0975 1.0959 1.1049 1.1023 1.0916 1.0959 1.1001 1.0752 0.0010 0.0010 0.0033 0.0057 0.0050 0.0070 0.0079 0.0134 0.0178 0.0276 0.0249 0.0265 0.0169 0.0717 0.1004 0.0724 0.0825 0.1497 0.1276 0.1368 0.1462 0.1219 0.2060 0.2670 0.4073 0.2824 0.3505 0.3883 0.4862 0.4368 0.3973 0.7307 0.6282 0.8556 0.7646 0.6086 1.0060 1.4376 0.2958 1.8494 2.0554 1.8166 1.7397 1.3986 0.5438 1.0240 0.4070 0.4373 1.6343 0.5698 0.7424 0.6489 2.4352 2.6096 0.7052 0.7796 0.7875 1.1947 0.7818 0.8358 1.6733 0.9413 0.9420 3.3042 2.4067 2.2967 2.3471 1.0009 1.0528 1.8249 1.1786 1.0784 2.0577 1.2161 1.1529 1.5313 1.7970 2.3750 1.0957 1.1063 1.4285 1.5254 1.1796 1.4287 11.0539 1.4335 1.7423 1.3471 1.5752 3.1921 2.2253 1.6319 2.3142 3.2019 2.4326 1.4231 1.3738 1.3415 1.7157 1.4993 2.2147 1.5668 3.3105 8.1046 8.2817 7.9576 8.5421 11.9885 9.8714 5.4300 5.6793 5.6807 5.7036 6.0244 5.8426 5.8483 6.1335 6.1583 6.1583 6.1841 6.3160 6.3981 6.3957 6.4507 6.4375 6.4039 6.4825 6.5310 7.2281 0.0162 0.4618 0.2284 0.7614 5.6991 0.3929 0.9101 1.9218 4.5962 6.9970 3.4736 1.1178 1.7173 3.4078 1.0234 3.9921 6.4105 15.9990 3.6287 6.5493 6.2974 9.0709 11.2173 10.5463 4.0739 4.3989 3.1526 0.1661 4.2542 3.8911 6.7937 2.0339 4.3332 3.3749 11.8280 0.9283 1.4770 4.0925 77.6754 94.0407 14.8832 47.0493 44.4654 24.5832 51.6656 1.7924 2.8981 8.9833 16.5826 25.9431 25.8189 23.6942 5.5644 45.5260 3.4436 28.7007 0.9726 24.9475 2.4165 5.6329 7.8715 2.8478 15.2412 10.8390 0.1208 3.8606 9.6318 6.4958 9.9257 1.4840 44.7063 48.3437 264.7943 32.7136 14.3111 35.5224 30.3135 243.4382 9.1263 22.2032 15.1065 157.0760 6.7092 30.5475 2.8464 17.1478 46.4168 1.5318 136.9520 31.2503 97.9788 8.9174 13.3094 27.3302 47.5355 13.9770 10.4098 13.4740 13.0212 29.5890 341.3393 116.0785 33.7200 19.8039 1.8052 179.7632 87.0880 282.6187 446.0932 10.7482 77.0506 22.5260 30.1305 17.6373 7.7258 21.9425 9.1616 7.4528 22.3121 35.9949 7.4420 20.7020 22.8090 11.5982 6.4142 12.1316 19.6221 24.4573 23.0736 17 17 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