Gaussian 09 GINC-KIMIK2069 CBGUSER 000207067 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 458.03759999999977 0 1 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24905.inp" -scrdir="/scratch/" chk=000207067.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 35 35 35 16 16 16 14 14 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 28 29 20 22 24 26 13 41 15 16 15 18 33 16 19 34 12 13 15 12 14 16 30 17 17 31 32 20 21 22 23 24 25 35 26 27 36 28 28 37 29 29 38 39 40 1.7147 1.7136 1.7182 1.7173 1.3664 0.9943 1.2191 1.214 1.4089 1.4243 1.0325 1.4149 1.4249 1.0269 1.4081 1.4078 1.4951 1.3956 1.4098 1.4948 1.1004 1.4083 1.3886 1.0956 1.0877 1.4158 1.4097 1.4152 1.4091 1.3984 1.3936 1.0988 1.3984 1.394 1.0982 1.3941 1.3995 1.0921 1.3945 1.3993 1.0921 1.0892 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 15 18 16 16 19 12 12 13 12 12 14 10 10 11 5 5 10 11 11 17 6 6 8 7 7 9 13 13 14 8 8 20 9 9 22 1 1 18 18 18 25 2 2 19 19 19 27 3 3 20 21 21 28 4 4 22 23 23 29 24 24 25 26 26 27 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 18 33 33 19 34 34 13 15 15 14 16 16 11 30 30 10 17 17 17 31 31 8 10 10 9 11 11 14 32 32 20 21 21 22 23 23 18 24 24 25 35 35 19 26 26 27 36 36 20 28 28 28 37 37 22 29 29 29 38 38 25 39 39 27 40 40 113.2089 125.3467 118.2533 116.3475 125.5938 117.8566 116.5335 117.4347 115.752 126.7673 120.2492 122.1258 117.5313 121.0151 118.1388 120.8389 116.8941 120.8445 122.2614 120.0739 119.5007 120.4242 122.4109 120.9081 116.6384 122.9856 123.2931 113.7016 118.9361 120.5885 120.4728 118.8794 122.6681 118.4524 119.0316 122.3534 118.6145 121.4635 118.6266 119.9097 120.54 119.8587 119.6013 121.3443 118.8103 119.8454 120.4377 119.9164 119.6457 119.0816 119.4247 121.4937 121.1013 119.382 119.5167 119.1014 119.4546 121.444 121.0888 119.3849 119.5263 118.5029 120.5975 120.8996 118.5694 120.5499 120.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 18 18 33 33 15 15 33 33 19 19 34 34 16 16 34 34 13 13 15 15 12 12 15 15 12 12 13 13 14 14 16 16 12 12 16 16 12 12 14 14 5 5 10 10 11 11 31 31 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 1 1 18 18 18 18 35 35 2 2 19 19 19 19 36 36 3 3 20 20 21 21 37 37 4 4 22 22 23 23 38 38 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 10 17 6 10 6 10 20 21 20 21 7 11 7 11 22 23 22 23 11 30 11 30 5 17 5 17 6 8 6 8 10 30 10 30 17 31 17 31 7 9 7 9 14 32 14 32 13 32 13 32 1 24 1 24 25 35 25 35 2 26 2 26 27 36 27 36 3 28 3 28 28 37 28 37 4 29 4 29 29 38 29 38 25 39 25 39 24 39 24 39 27 40 27 40 26 40 26 40 178.3875 -1.5753 2.173 179.8199 179.4335 -2.9195 -178.2998 1.5356 4.3929 -175.7716 3.023 -178.5449 -175.4624 2.9696 -176.5725 3.7132 1.9308 -177.7835 -1.493 177.5396 -179.1959 -0.1633 -179.567 0.3952 -2.1499 177.8123 19.0062 -158.6786 -158.4487 23.8666 2.1379 -176.8686 178.5308 -0.4757 -1.6418 177.96 -178.1971 1.4046 -131.437 50.1365 45.0493 -133.3773 -179.9762 0.6131 0.0631 -179.3477 0.5482 179.9596 -179.0499 0.3616 0.0835 179.9421 -179.759 0.0997 -179.8846 0.0615 -0.0485 179.8977 0.3766 -179.6073 -179.8983 0.1177 179.6125 -0.4941 -0.1029 179.7905 -0.1899 179.7868 179.9474 -0.0759 -0.029 179.9887 -179.9753 0.0424 -0.0111 179.949 179.9733 -0.0667 0.0358 -179.9492 -179.8579 0.1571 179.9748 0.0009 -0.0018 -179.9757 0.0546 -179.9717 -179.9631 0.0106 179.9578 -0.0574 -0.0021 179.9827 0.0178 -179.9669 -179.9972 0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115122 LenC2= 16082 LenP2D= 47708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.72D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00663 0.01140 0.01324 0.01408 0.01453 0.01492 0.01605 0.01671 0.01749 0.01750 0.01789 0.01928 0.01941 0.01984 0.02000 0.02007 0.02024 0.02047 0.02055 0.02065 0.02083 0.02096 0.02096 0.02102 0.02117 0.02121 0.02130 0.02132 0.02135 0.02135 0.02137 0.02142 0.02146 0.02149 0.02511 0.04880 0.04961 0.13896 0.15587 0.15768 0.15982 0.15999 0.16000 0.16001 0.16002 0.16004 0.16011 0.16037 0.16064 0.20601 0.22079 0.22231 0.22329 0.22750 0.23051 0.23337 0.23398 0.23638 0.23716 0.24399 0.24808 0.24919 0.24969 0.24988 0.25000 0.25001 0.25020 0.25107 0.25621 0.26468 0.29974 0.32719 0.33232 0.33689 0.33794 0.33836 0.33938 0.34033 0.34173 0.34248 0.34568 0.34569 0.34862 0.34903 0.35055 0.38709 0.39022 0.40372 0.40888 0.41259 0.41557 0.41693 0.42333 0.42539 0.42881 0.43238 0.43394 0.43836 0.44032 0.44167 0.45202 0.45507 0.45664 0.46100 0.46158 0.46435 0.46493 0.48735 0.49185 0.50397 0.51614 0.57902 0.74139 0.82823 0.89947 0.96707 RFO step: Lambda=-3.98006479D-08. 1 2 3 0.00178417 0.00000141 0.00000000 0.00000088 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 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 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 3.44390 3.44708 3.42720 3.42456 2.65383 1.86582 2.40502 2.40116 2.63228 2.67156 1.95385 2.63843 2.67174 1.93570 2.67716 2.69020 2.86188 2.66912 2.68384 2.84829 2.07350 2.67371 2.65024 2.06784 2.07351 2.70080 2.69110 2.69886 2.68788 2.65974 2.66067 2.06062 2.65824 2.66151 2.06104 2.66321 2.66634 2.06829 2.66399 2.66691 2.06830 2.06550 2.06561 1.97109 2.22017 2.02059 2.04243 2.23545 2.05105 1.99666 2.05122 2.01690 2.21507 2.06998 2.18014 2.03298 2.13474 1.99061 2.15768 2.06039 2.10970 2.11309 2.10355 2.06154 2.11808 2.16074 2.08767 2.03477 2.15316 2.11125 2.01875 2.09374 2.09351 2.09593 2.06872 2.15533 2.05913 2.06310 2.15534 2.06474 2.07986 2.09359 2.10974 2.09943 2.06238 2.12138 2.07233 2.10181 2.10905 2.09462 2.06467 2.12389 2.10885 2.06566 2.10867 2.12015 2.08073 2.08231 2.10791 2.06929 2.10598 2.12092 2.08080 2.08147 2.06925 2.09143 2.12250 2.07106 2.09084 2.12128 3.13962 0.00136 -0.00258 3.13702 -3.14149 -0.00190 -3.12709 0.01505 0.01180 -3.12925 0.03504 -3.11478 -3.09699 0.03637 3.13793 -0.00300 -0.01298 3.12929 -0.00200 3.12171 -3.14054 -0.01684 3.14000 -0.00492 -0.00503 3.13323 0.00544 -3.13424 -3.13277 0.01073 0.00911 -3.11287 3.13594 0.01397 -0.00945 3.12716 -3.13753 -0.00092 -2.99497 0.15463 0.13215 -3.00143 -3.14048 0.00124 0.00454 -3.13693 0.00283 -3.13889 -3.13362 0.00785 0.00117 -3.14143 -3.14094 -0.00035 3.14096 -0.00126 -0.00009 3.14087 0.00024 -3.13966 3.14119 0.00130 3.13880 -0.00431 -0.00212 3.13796 0.00042 3.14121 -3.14016 0.00063 0.00026 -3.14130 -3.14068 0.00094 0.00120 -3.14009 3.14107 -0.00022 0.00192 -3.14080 -3.13810 0.00235 3.14035 -0.00100 -0.00046 3.14137 0.00001 3.14136 3.14158 -0.00026 -3.14134 0.00103 -0.00005 -3.14086 -0.00081 3.13999 -3.14127 -0.00047 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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-0.00010 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00004 0.00006 0.00004 0.00002 -0.00007 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00011 -0.00025 -0.00002 -0.00002 -0.00003 -0.00003 -0.00024 -0.00017 -0.00023 -0.00016 -0.00040 -0.00027 -0.00016 -0.00003 0.00041 0.00051 0.00018 0.00028 0.00009 0.00016 0.00001 0.00009 -0.00011 0.00003 -0.00003 0.00011 -0.00095 -0.00095 -0.00103 -0.00103 -0.00017 -0.00025 -0.00005 -0.00013 0.00013 0.00017 0.00002 0.00006 -0.00114 -0.00127 -0.00103 -0.00115 0.00008 0.00006 -0.00006 -0.00008 -0.00001 0.00000 -0.00006 -0.00004 0.00007 0.00009 0.00001 0.00003 -0.00010 -0.00014 -0.00003 -0.00008 0.00016 0.00009 0.00006 -0.00001 -0.00009 -0.00006 0.00001 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00007 0.00005 -0.00003 -0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00007 0.00001 0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00010 -0.00004 -0.00008 0.00005 0.00009 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 0.00007 -0.00001 0.00000 -0.00004 0.00003 -0.00006 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00004 0.00003 0.00008 0.00003 -0.00012 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00009 -0.00010 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00009 -0.00005 -0.00005 -0.00005 0.00013 -0.00009 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00004 0.00002 -0.00006 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00006 0.00004 0.00002 0.00008 -0.00019 -0.00019 -0.00013 -0.00050 -0.00044 -0.00028 -0.00019 0.00003 0.00012 -0.00065 -0.00036 -0.00040 -0.00012 0.00051 0.00062 0.00027 0.00038 0.00014 0.00024 -0.00001 0.00010 -0.00027 0.00001 -0.00011 0.00017 -0.00089 -0.00094 -0.00105 -0.00110 -0.00022 -0.00033 0.00003 -0.00009 0.00014 0.00027 -0.00008 0.00005 -0.00185 -0.00212 -0.00161 -0.00189 0.00021 0.00014 -0.00007 -0.00014 0.00000 0.00007 -0.00013 -0.00006 0.00012 0.00010 0.00004 0.00001 -0.00012 -0.00018 -0.00003 -0.00010 0.00015 0.00012 0.00005 0.00001 -0.00010 -0.00013 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00010 0.00006 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00005 0.00002 0.00006 0.00000 0.00005 -0.00002 -0.00007 0.00002 -0.00003 -0.00006 -0.00009 -0.00003 -0.00006 0.00005 0.00008 -0.00001 0.00002 3.44393 3.44712 3.42721 3.42456 2.65384 1.86583 2.40501 2.40112 2.63228 2.67152 1.95384 2.63850 2.67173 1.93570 2.67712 2.69022 2.86181 2.66916 2.68382 2.84825 2.07347 2.67368 2.65026 2.06784 2.07350 2.70082 2.69112 2.69886 2.68791 2.65971 2.66065 2.06063 2.65822 2.66149 2.06103 2.66321 2.66635 2.06829 2.66398 2.66692 2.06830 2.06549 2.06560 1.97109 2.22009 2.02063 2.04246 2.23553 2.05108 1.99654 2.05118 2.01693 2.21508 2.06999 2.18016 2.03296 2.13476 1.99069 2.15759 2.06035 2.10970 2.11314 2.10355 2.06155 2.11808 2.16069 2.08770 2.03480 2.15316 2.11123 2.01877 2.09372 2.09353 2.09593 2.06882 2.15528 2.05909 2.06306 2.15548 2.06465 2.07986 2.09356 2.10976 2.09945 2.06236 2.12137 2.07230 2.10178 2.10911 2.09466 2.06470 2.12383 2.10884 2.06565 2.10869 2.12017 2.08070 2.08232 2.10792 2.06926 2.10600 2.12094 2.08076 2.08148 2.06921 2.09147 2.12251 2.07100 2.09088 2.12130 3.13971 0.00116 -0.00276 3.13688 3.14120 -0.00234 -3.12737 0.01486 0.01184 -3.12913 0.03440 -3.11514 -3.09739 0.03625 3.13843 -0.00238 -0.01270 3.12967 -0.00186 3.12195 -3.14055 -0.01674 3.13973 -0.00492 -0.00513 3.13340 0.00455 -3.13518 -3.13382 0.00963 0.00889 -3.11320 3.13597 0.01388 -0.00931 3.12743 -3.13761 -0.00087 -2.99682 0.15251 0.13054 -3.00332 -3.14027 0.00138 0.00446 -3.13707 0.00282 -3.13883 -3.13375 0.00778 0.00129 -3.14134 -3.14090 -0.00034 3.14084 -0.00144 -0.00013 3.14077 0.00039 -3.13954 3.14124 0.00131 3.13870 -0.00444 -0.00212 3.13793 0.00038 3.14119 -3.14017 0.00063 0.00030 -3.14130 -3.14057 0.00101 0.00119 -3.14012 3.14110 -0.00022 0.00189 -3.14078 -3.13811 0.00240 3.14037 -0.00094 -0.00045 3.14142 -0.00002 3.14129 3.14159 -0.00028 -3.14140 0.00094 -0.00008 -3.14092 -0.00076 3.14007 -3.14127 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007881 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.628443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 28 29 20 22 24 26 13 41 15 16 15 18 33 16 19 34 12 13 15 12 14 16 30 17 17 31 32 20 21 22 23 24 25 35 26 27 36 28 28 37 29 29 38 39 40 1.8224 1.8241 1.8136 1.8122 1.4043 0.9874 1.2727 1.2706 1.3929 1.4137 1.0339 1.3962 1.4138 1.0243 1.4167 1.4236 1.5144 1.4124 1.4202 1.5072 1.0972 1.4149 1.4024 1.0943 1.0973 1.4292 1.4241 1.4282 1.4224 1.4075 1.408 1.0904 1.4067 1.4084 1.0907 1.4093 1.411 1.0945 1.4097 1.4113 1.0945 1.093 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 15 18 16 16 19 12 12 13 12 12 14 10 10 11 5 5 10 11 11 17 6 6 8 7 7 9 13 13 14 8 8 20 9 9 22 1 1 18 18 18 25 2 2 19 19 19 27 3 3 20 21 21 28 4 4 22 23 23 29 24 24 25 26 26 27 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 18 33 33 19 34 34 13 15 15 14 16 16 11 30 30 10 17 17 17 31 31 8 10 10 9 11 11 14 32 32 20 21 21 22 23 23 18 24 24 25 35 35 19 26 26 27 36 36 20 28 28 28 37 37 22 29 29 29 38 38 25 39 39 27 40 40 112.935 127.2063 115.771 117.0225 128.0818 117.5163 114.4 117.526 115.5597 126.914 118.601 124.9128 116.4811 122.3119 114.0535 123.6262 118.0514 120.8771 121.0712 120.5245 118.1177 121.3572 123.8015 119.6148 116.5836 123.367 120.9656 115.6656 119.9627 119.9494 120.0879 118.5292 123.4913 117.9795 118.2071 123.4921 118.3008 119.1669 119.9538 120.8792 120.2885 118.1655 121.546 118.7357 120.4246 120.8396 120.0129 118.2971 121.6899 120.8282 118.3539 120.818 121.4754 119.217 119.3076 120.7743 118.5617 120.664 121.5196 119.2209 119.2595 118.5594 119.8302 121.6104 118.663 119.7963 121.5407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 41 41 18 18 33 33 15 15 33 33 19 19 34 34 16 16 34 34 13 13 15 15 12 12 15 15 12 12 13 13 14 14 16 16 12 12 16 16 12 12 14 14 5 5 10 10 11 11 31 31 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 1 1 18 18 18 18 35 35 2 2 19 19 19 19 36 36 3 3 20 20 21 21 37 37 4 4 22 22 23 23 38 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 10 17 6 10 6 10 20 21 20 21 7 11 7 11 22 23 22 23 11 30 11 30 5 17 5 17 6 8 6 8 10 30 10 30 17 31 17 31 7 9 7 9 14 32 14 32 13 32 13 32 1 24 1 24 25 35 25 35 2 26 2 26 27 36 27 36 3 28 3 28 28 37 28 37 4 29 4 29 29 38 29 38 25 39 25 39 24 39 24 39 27 40 27 40 26 40 26 179.8872 0.0778 -0.1476 179.7378 180.0057 -0.1089 -179.1688 0.8622 0.6762 -179.2928 2.0078 -178.4636 -177.4445 2.0841 179.7899 -0.1717 -0.7435 179.295 -0.1144 178.8606 -179.9399 -0.9649 179.9088 -0.2821 -0.2881 179.521 0.3119 -179.5786 -179.4946 0.615 0.5217 -178.3542 179.6764 0.8005 -0.5415 179.173 -179.767 -0.0526 -171.5993 8.8599 7.5716 -171.9693 -179.9363 0.0709 0.2601 -179.7327 0.1619 -179.8453 -179.5432 0.4496 0.067 -179.9908 -179.9623 -0.0201 179.9639 -0.0723 -0.0053 179.9586 0.0136 -179.8893 179.9772 0.0743 179.8399 -0.2468 -0.1216 179.7917 0.0241 179.9781 -179.9177 0.0363 0.0151 -179.9835 -179.9475 0.054 0.0687 -179.9138 179.9699 -0.0126 0.1103 -179.9548 -179.8 0.1349 179.929 -0.0575 -0.0261 179.9874 0.0005 179.9868 179.9991 -0.0147 -179.9855 0.0591 -0.0027 -179.9581 -0.0464 179.9082 -179.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 458.03759999999977 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.883544 0.000000 3.054980 11.773733 0.000000 12.926720 3.059411 14.701479 0.000000 3.886928 8.169016 6.762707 11.093010 0.000000 5.259622 6.278484 6.882650 8.997361 4.098883 0.000000 9.756567 5.266584 12.299415 6.899214 6.355171 6.056391 0.000000 3.006420 7.524151 5.132995 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0 0 0 0 0 0 0 0 0 458.03759999999977 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.164932 0.000000 3.246894 11.930407 0.000000 13.420260 3.257686 15.111830 0.000000 3.482040 8.153907 6.642846 11.288533 0.000000 5.338842 4.930840 7.088543 8.160014 4.260213 0.000000 9.727920 5.321920 12.556604 7.098992 6.438706 6.369860 0.000000 3.012897 7.166496 5.246681 10.417776 2.666530 2.352117 7.361953 0.000000 9.330177 2.994356 11.766519 5.238804 6.520307 4.926463 2.348481 6.547079 0.000000 5.007328 5.740504 7.670405 8.888818 2.424689 2.412087 4.895390 2.474238 4.342772 0.000000 7.370397 4.943138 10.143544 7.635873 4.234665 4.170926 2.420149 4.946839 2.458473 2.478136 0.000000 6.414658 4.577970 8.977313 7.615399 3.705284 2.759937 3.720587 3.731786 2.928012 1.416690 1.412439 0.000000 4.711692 6.977301 7.731100 10.033330 1.404348 3.745484 5.063784 2.994774 5.145677 1.423590 2.830427 2.428526 0.000000 7.145314 6.350534 10.158412 8.961396 3.728389 5.046151 2.804515 5.203918 3.728838 2.850026 1.420228 2.435691 2.439413 0.000000 4.371713 5.823973 6.578433 9.069550 2.993743 1.272683 6.190747 1.392941 5.191504 1.514440 3.812410 2.480300 2.628673 4.359465 0.000000 8.850884 4.350418 11.545386 6.580650 5.739576 5.145891 1.270639 6.308565 1.396198 3.887926 1.507248 2.589138 4.335272 2.489553 5.065948 0.000000 5.929944 7.236840 9.047560 10.066048 2.452234 4.881001 4.205560 4.407538 4.904245 2.471338 2.450957 2.808890 1.414866 1.402446 3.905627 3.795410 0.000000 2.811164 7.853906 4.144601 11.072419 3.894561 2.956612 8.679908 1.413728 7.668103 3.835443 6.277666 4.987948 4.397778 6.610509 2.514052 7.576625 5.812464 0.000000 10.706790 2.805717 13.053120 4.140909 7.933706 6.079845 2.967770 7.871264 1.413823 5.738147 3.826124 4.323579 6.556604 5.002404 6.494368 2.526520 6.252532 8.925489 0.000000 1.822434 9.272027 2.808261 12.496515 4.252122 4.371083 9.788400 2.443615 8.961061 4.893854 7.371922 6.175071 5.122104 7.497194 3.772109 8.751027 6.504561 1.429201 10.256805 0.000000 4.126713 7.426441 4.633546 10.539533 5.153070 2.858528 9.130640 2.499691 7.783500 4.544437 6.811073 5.424012 5.413294 7.394402 3.042890 7.942308 6.800272 1.424068 8.911988 2.445467 0.000000 11.187542 1.824118 13.261694 2.805606 8.719451 6.184997 4.378522 8.239064 2.438719 6.382480 4.867041 5.022520 7.400967 6.166376 6.849599 3.776332 7.311128 9.125981 1.428174 10.516477 8.889824 0.000000 11.764111 4.124354 14.256997 4.636064 8.780671 7.379878 2.881642 9.028678 2.498282 6.757157 4.550255 5.353804 7.377824 5.468416 7.678979 3.061114 6.829084 10.157708 1.422364 11.449953 10.231638 2.447234 0.000000 2.804228 10.150092 1.813596 13.314793 5.652086 5.347841 11.100059 3.740754 10.133244 6.214747 8.686493 7.435652 6.521928 8.879208 4.974721 10.024037 7.909546 2.467465 11.379498 1.407473 2.820105 11.520677 12.623304 0.000000 4.627508 8.510768 4.088141 11.513176 6.348901 4.209316 10.527995 3.772012 9.115804 5.942658 8.217801 6.827474 6.748274 8.791275 4.447638 9.330647 8.150137 2.456184 10.193131 2.805083 1.407967 10.069429 11.537959 2.424512 0.000000 12.582119 2.811579 14.593738 1.812198 10.118072 7.516291 5.363453 9.620989 3.736208 7.787375 6.193217 6.421968 8.789539 7.439294 8.233375 4.983448 8.639661 10.467246 2.465398 11.869311 10.155768 1.406680 2.823985 12.835454 11.282558 0.000000 13.092390 4.628296 15.495724 4.090158 10.169120 8.516368 4.236348 10.298204 3.768847 8.092615 5.946318 6.679197 8.768469 6.874260 8.927611 4.465679 8.237333 11.369328 2.451690 12.695978 11.337906 2.804198 1.408409 13.824702 12.598738 2.426424 0.000000 4.125340 9.825872 2.775424 12.877513 6.578969 5.300180 11.450915 4.275731 10.218962 6.674386 9.075797 7.733414 7.241753 9.471744 5.264797 10.299533 8.655659 2.863035 11.367287 2.449398 2.459214 11.334771 12.679896 1.409311 1.410967 12.583109 13.796300 0.000000 13.485841 4.130125 15.670826 2.777445 10.790042 8.596144 5.322018 10.582304 4.270413 8.561787 6.664610 7.153619 9.414163 7.759907 9.190982 5.277778 9.063428 11.528457 2.857808 12.906397 11.323690 2.447194 2.460390 13.941457 12.502371 1.409721 1.411266 13.771564 0.000000 6.838614 3.649717 9.104362 6.792030 4.538723 2.278550 4.150372 3.929430 2.695154 2.116157 2.217070 1.097247 3.389199 3.457856 2.543616 2.900709 3.903675 4.985398 3.956404 6.305152 5.126013 4.371095 5.175419 7.449214 6.487635 5.769382 6.392051 7.544556 6.661772 0.000000 8.097207 6.867602 11.170374 9.199680 4.629459 6.102754 2.420924 6.284724 4.013992 3.943983 2.163162 3.418418 3.441036 1.094252 5.452057 2.636138 2.182063 7.694431 5.101630 8.546519 8.488353 6.400114 5.279336 9.936809 9.885464 7.563857 6.648024 10.556986 7.686075 4.361410 0.000000 6.088043 8.303379 9.304075 11.071372 2.695413 5.867014 4.848071 5.082359 5.865671 3.461942 3.445387 3.906139 2.180806 2.171118 4.803652 4.660576 1.097255 6.442691 7.168033 6.940950 7.553725 8.294280 7.614787 8.344243 8.854134 9.592532 9.014941 9.222140 9.928716 5.000634 2.522003 0.000000 2.459854 7.850387 5.229182 11.092240 1.800746 3.234151 7.363858 1.033932 6.872338 2.555481 4.969995 3.956698 2.536496 4.937221 2.064373 6.426896 3.917886 2.096631 8.250270 2.587836 3.401698 8.768256 9.309029 3.991717 4.552691 10.168802 10.633444 4.808304 11.038877 4.408613 5.970608 4.414312 0.000000 8.733591 2.396074 11.005028 5.169656 6.188697 4.047109 3.236310 5.850363 1.024327 3.859425 2.562416 2.497812 4.884546 3.962489 4.467808 2.078482 4.928874 6.877529 2.060260 8.214585 6.887390 2.533087 3.371103 9.328312 8.192029 3.936646 4.511930 9.335150 4.756838 1.944811 4.486292 5.970583 6.292050 0.000000 4.974925 6.390601 5.723951 9.470425 5.345339 2.116660 8.485514 2.727585 6.958199 4.223347 6.264128 4.852261 5.318357 7.027489 2.729305 7.259231 6.632580 2.164016 8.011041 3.428146 1.090433 7.900545 9.361010 3.910456 2.185839 9.136359 10.413183 3.452590 10.333094 4.374459 8.108831 7.498571 3.747564 6.022599 0.000000 11.600674 4.969769 14.258074 5.726670 8.445432 7.596020 2.146400 9.011806 2.728348 6.626787 4.244094 5.281458 7.046283 4.918575 7.717994 2.751817 6.315687 10.229225 2.164121 11.454410 10.450413 3.429946 1.090654 12.692576 11.800983 3.914538 2.187927 12.867311 3.454751 5.326170 4.547728 6.992981 9.173094 3.731400 9.653748 0.000000 5.721998 8.448647 4.943500 11.294104 7.296120 4.628779 10.996518 4.658987 9.402934 6.632852 8.769886 7.359552 7.570778 9.473394 5.118424 9.766107 8.948434 3.442651 10.373620 3.899571 2.164409 10.100653 11.752780 3.416535 1.094490 11.234357 12.727018 2.168085 12.510504 6.873046 10.563230 9.717383 5.518892 8.437705 2.512837 12.108740 0.000000 13.918465 5.722790 16.415070 4.945271 10.879352 9.495835 4.661864 11.189934 4.657510 8.911550 6.646633 7.512812 9.475174 7.424378 9.836792 5.140473 8.816842 12.307342 3.439042 13.608702 12.334513 3.898695 2.164854 14.770841 13.615101 3.417760 1.094497 14.790079 2.167836 7.322101 7.051346 9.507856 11.465472 5.483097 11.430649 2.515811 13.771083 0.000000 4.975067 10.692939 2.887915 13.670748 7.635132 6.313376 12.522186 5.368430 11.236985 7.763874 10.155503 8.803785 8.329890 10.564599 6.343154 11.360210 9.743022 3.955999 12.352604 3.435555 3.454988 12.256230 13.683110 2.171020 2.191388 13.471094 14.769714 1.093016 14.691520 8.576373 11.649993 10.293008 5.879276 10.333533 4.365947 13.901933 2.519723 15.777251 0.000000 14.554666 4.982586 16.689030 2.891726 11.882437 9.605273 6.336923 11.635041 5.363167 9.645856 7.754855 8.240104 10.507162 8.833525 10.242745 6.356716 10.146946 12.549670 3.950839 13.938120 12.291906 3.433637 3.455607 14.945570 13.435989 2.171073 2.190977 14.728930 1.093074 7.723262 8.723189 10.999936 12.112065 5.826965 11.281238 4.367641 13.392809 2.518117 15.626273 0.000000 3.797824 8.959368 7.041160 12.036137 0.987351 5.240365 6.723765 3.600726 7.109993 3.276371 4.716304 4.432958 2.006919 3.927663 3.977464 6.185663 2.533642 4.741030 8.513056 4.896639 6.055878 9.399094 9.246720 6.260401 7.193207 10.783244 10.650670 7.301406 11.366748 5.356062 4.660969 2.348878 2.657420 6.886592 6.306861 8.809011 8.174816 11.291246 8.326983 12.459173 0.000000 0.2544574 0.0439724 0.0375479 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= 304 304 304 304 304 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115122 LenC2= 16032 LenP2D= 47437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.34D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 303 303 303 303 303 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2942.43839582215 -2941.49905478622 0.939341035933 -2941.27197293786 0.227081848358 -2942.65962955511 -1.387656617244 -2942.95252076980 -0.292891214699 -2942.96971532587 -0.017194556070 -2943.00104377557 -0.031328449695 -2943.00426562298 -0.003221847409 -2943.00512153335 -0.000855910370 -2943.00524133361 -0.000119800260 -2943.00527905230 -0.000037718693 -2943.00528309784 -0.000004045538 -2943.00551049396 -0.000227396117 -2943.00552723034 -0.000016736380 -2943.00552461766 0.000002612674 -2943.00552756839 -0.000002950729 -2943.00552766127 -0.000000092878 -2943.00552766310 -0.000000001827 -2943.00552766319 -0.000000000094 -2943.00552766323 -0.000000000035 -2943.00552766 20 2.934265126995e+03 -1.307933655587e+04 4.134801560495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381932 IEndB= 381932 NGot= 402653184 MDV= 402407955 LenX= 402407955 LenY= 402287798 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. 1.10183380e-01 1.20055485e+00 9.54477603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 17 17 8 8 8 7 7 6 6 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 -0.006035816 0.031016597 0.041117812 0.038081638 -0.026051343 0.024434114 0.039983951 -0.004209080 0.026778774 -0.015694396 -0.045332776 0.006457209 0.029047228 0.010730443 0.016093924 -0.018156852 -0.035868970 -0.058390848 -0.037355942 0.059694893 -0.022761911 0.004044555 -0.001944506 0.000946996 -0.002229174 -0.000866882 -0.003178979 -0.004916244 -0.001586310 -0.002650218 -0.008009352 0.002184817 -0.000256892 -0.001615690 -0.009667399 -0.003297648 -0.009812886 -0.000722766 -0.000276079 -0.010024629 0.006164922 0.000654213 0.025155388 0.029505294 0.055400784 0.030611450 -0.059990407 0.022861559 0.002402775 -0.000501495 -0.001078315 -0.014657873 0.008917646 0.002562751 0.013755140 0.005190868 0.003752921 -0.002972782 -0.019025908 -0.030921944 -0.012408527 -0.002475618 -0.014397461 -0.021694354 0.024809327 -0.016827218 0.001131477 0.017853229 -0.005315351 -0.019187424 -0.000655428 -0.016988111 0.003597478 -0.005757048 -0.005941189 0.004237617 0.024918244 -0.005464582 -0.007576154 0.002353811 -0.004048856 0.003396622 -0.006587269 -0.006805413 -0.008364962 0.002401676 -0.004377222 0.002578119 0.002313516 0.001701564 0.000133641 -0.000660815 -0.000909075 0.001899154 0.004502851 0.003873879 -0.002230808 0.000779062 -0.005648974 -0.001553258 0.001913473 -0.000550853 0.004648665 0.001313682 0.006230492 0.000263180 -0.006776784 0.002395110 -0.000049186 -0.000828487 -0.001355208 -0.000922320 0.000968443 -0.000754503 0.002849880 -0.001195073 0.000661265 -0.002027310 -0.002230558 -0.000183990 -0.000322020 -0.004597874 -0.003542528 0.059990407 0.017537308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2943.04338710573 -2943.04337238184 0.000014723895 -2943.04337424530 -0.000001863463 -2943.04361266230 -0.000238417003 -2943.04362515011 -0.000012487811 -2943.04361748363 0.000007666485 -2943.04362598496 -0.000008501333 -2943.04362636398 -0.000000379023 -2943.04362636571 -0.000000001726 -2943.04362636602 -0.000000000305 -2943.04362636616 -0.000000000147 -2943.04362636605 0.000000000115 -2943.04362637 12 2.932607432265e+03 -1.302011044550e+04 4.106094556150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381932 IEndB= 381932 NGot= 402653184 MDV= 402407955 LenX= 402407955 LenY= 402287798 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 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V V V V V V V V V V V V -100.730987 -100.728168 -100.716523 -100.715988 -18.844414 -18.756876 -18.755201 -14.062477 -14.054449 -10.029606 -10.029085 -10.016248 -9.989742 -9.988879 -9.987541 -9.987023 -9.986494 -9.984554 -9.954301 -9.947044 -9.946133 -9.944005 -9.941993 -9.931486 -9.930544 -9.929193 -9.927697 -9.921657 -9.919548 -9.209795 -9.207126 -9.195457 -9.194935 -7.035601 -7.033011 -7.021768 -7.021625 -7.021453 -7.021084 -7.018920 -7.018867 -7.007379 -7.006867 -7.006798 -7.006290 -1.021795 -0.971644 -0.969582 -0.890727 -0.884822 -0.836306 -0.834527 -0.817292 -0.791294 -0.789481 -0.773373 -0.771613 -0.733482 -0.724251 -0.695543 -0.693096 -0.679520 -0.677915 -0.629652 -0.622720 -0.604814 -0.582665 -0.573360 -0.568051 -0.546215 -0.540440 -0.528736 -0.517053 -0.505808 -0.495458 -0.465474 -0.462986 -0.451209 -0.440905 -0.438887 -0.434669 -0.420730 -0.418927 -0.412337 -0.410802 -0.408414 -0.406442 -0.400300 -0.399591 -0.393905 -0.381162 -0.375562 -0.369309 -0.368253 -0.362109 -0.355382 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8.769333 8.911781 8.916217 22.215576 22.262417 22.309166 22.478554 22.511781 22.524214 22.527921 22.554904 22.557295 22.573793 22.596029 22.621303 22.623238 22.655018 22.657176 22.670017 22.696286 22.754747 22.757099 22.765256 31.497717 31.509553 41.472542 41.546279 41.554933 217.659174 217.668165 217.826313 217.830852 137.016826 137.016814 137.016862 137.016863 29.116677 29.117229 29.117235 22.044013 22.043634 15.956797 15.956736 15.955943 15.954915 15.955001 15.955774 15.956529 15.955820 15.956553 15.952730 15.952956 15.953909 15.952815 15.954179 15.954818 15.954783 15.955529 15.955469 15.954205 15.954110 21.398485 21.398282 21.398219 21.398203 20.479511 20.479110 20.497233 20.478675 20.498399 20.478687 20.498013 20.497377 20.497815 20.497779 20.498103 20.498067 2.579182 2.425071 2.438593 2.085251 2.076481 2.101897 2.118845 1.607525 2.755691 2.765137 2.106572 2.102166 1.766324 1.732839 1.902879 1.916190 2.125190 2.124136 1.753973 1.654152 1.665415 1.634444 1.645317 1.690822 1.756472 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2.052802 2.105591 1.699921 2.217697 1.869499 1.562011 1.929136 1.770449 1.572219 1.585956 1.992833 1.888367 1.820972 1.994073 1.656527 2.222051 1.606176 2.218822 2.345180 1.531836 2.098341 2.216865 2.090207 1.539894 2.440431 2.164875 2.617090 2.212688 1.827389 1.965751 2.280366 2.163928 1.625169 2.527208 2.586195 2.833471 1.974181 2.477549 2.228506 2.479495 2.443028 2.226681 2.097173 2.327862 3.089141 2.921574 3.360126 2.598137 2.133976 2.735044 2.859333 2.942911 2.282330 2.631118 3.041229 3.011890 3.075406 2.984691 2.589138 2.675303 3.176527 3.172634 2.660090 2.723195 2.688610 2.637173 2.721902 2.575061 2.614200 2.713691 2.558061 2.787255 2.682313 3.065446 2.601579 2.936758 2.828742 3.025655 2.841664 2.907177 2.863832 2.740748 2.871656 2.964560 2.989141 2.957713 2.853079 2.782797 2.761439 2.868229 2.889365 2.930443 3.049253 2.958828 3.027449 2.938262 3.019249 3.303455 3.316886 3.071350 3.099023 3.165771 2.912910 2.990071 3.230656 3.053805 3.660437 3.423505 3.084313 2.906639 2.946084 2.992620 3.125054 3.536386 3.740528 3.613654 3.154627 5.036010 5.068423 5.102133 16.517928 16.518876 16.525026 16.524527 16.514608 16.515050 16.577722 16.579721 16.580337 16.580987 16.509735 16.509405 34.841572 34.845384 34.919464 34.920242 57.410192 57.408554 57.409480 57.411698 57.403343 57.406258 57.406674 57.409622 57.409498 57.401110 57.403077 57.393051 57.392927 57.396910 57.396762 57.393507 57.396354 57.383105 57.383124 57.384957 80.071154 80.071389 105.845279 105.844427 105.843297 561.885385 561.894460 562.072912 562.076040 2.932607432265D+03 PT9521.600S Thu Nov 9 12:32:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl Cl Cl O O O N N C C 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 0.030001 0.038734 0.022580 0.026685 -0.466262 -0.236496 -0.206507 -0.492613 -0.490379 0.081191 0.285546 -0.498201 0.250427 -0.355701 0.152193 0.107373 -0.400810 0.644278 0.649738 -0.422591 -0.330425 -0.411730 -0.332167 -0.107747 -0.215943 -0.106614 -0.216871 -0.255255 -0.252033 0.300292 0.267789 0.235257 0.368100 0.328166 0.317303 0.314168 0.237615 0.238260 0.259808 0.260311 0.382531 0.00000 -18.75688 -18.75520 -14.06248 -14.05445 -10.02961 -10.02908 -10.01625 -9.98974 -9.98888 -9.98754 -9.98702 -9.98649 -9.98455 -9.95430 -9.94704 -9.94613 -9.94401 -9.94199 -9.93149 -9.93054 -9.92919 -9.92770 -9.92166 -9.91955 -9.20980 -9.20713 -9.19546 -9.19494 -7.03560 -7.03301 -7.02177 -7.02163 -7.02145 -7.02108 -7.01892 -7.01887 -7.00738 -7.00687 -7.00680 -7.00629 -1.02179 -0.97164 -0.96958 -0.89073 -0.88482 -0.83631 -0.83453 -0.81729 -0.79129 -0.78948 -0.77337 -0.77161 -0.73348 -0.72425 -0.69554 -0.69310 -0.67952 -0.67791 -0.62965 -0.62272 -0.60481 -0.58266 -0.57336 -0.56805 -0.54621 -0.54044 -0.52874 -0.51705 -0.50581 -0.49546 -0.46547 -0.46299 -0.45121 -0.44091 -0.43889 -0.43467 -0.42073 -0.41893 -0.41234 -0.41080 -0.40841 -0.40644 -0.40030 -0.39959 -0.39390 -0.38116 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0.48381 0.48639 0.49804 0.49882 0.50229 0.51359 0.51694 0.51923 0.52251 0.53984 0.55907 0.56560 0.57642 0.58281 0.58825 0.58968 0.59541 0.60118 0.60926 0.62311 0.62912 0.63763 0.65135 0.65975 0.66371 0.66867 0.66995 0.67222 0.69127 0.70060 0.70962 0.71051 0.71519 0.71765 0.72397 0.73093 0.74204 0.77351 0.77746 0.77957 0.78537 0.79459 0.80675 0.84636 0.86942 0.87572 0.88055 0.88722 0.89036 0.89671 0.90661 0.91307 0.93120 0.93956 0.94914 0.95947 0.96556 0.97634 0.98078 1.00215 1.01757 1.01991 1.02560 1.03929 1.07312 1.07997 1.09791 1.12125 1.12602 1.13574 1.15855 1.16791 1.17195 1.17534 1.18731 1.20754 1.24356 1.26404 1.27939 1.31916 1.35344 1.37409 1.41197 1.42547 1.44797 1.46026 1.48311 1.69198 1.71480 1.73942 5.84204 5.84312 5.85129 5.85521 5.87806 5.87924 5.88140 5.88354 5.90607 5.90774 5.96214 5.96872 8.76123 8.76933 8.91178 8.91622 22.21558 22.26242 22.30917 22.47855 22.51178 22.52421 22.52792 22.55490 22.55729 22.57379 22.59603 22.62130 22.62324 22.65502 22.65718 22.67002 22.69629 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0.00028 -0.00301 -0.01662 0.00018 -0.00003 -0.00345 -0.00012 0.00161 -0.00103 0.00132 -0.02466 -0.00741 0.01159 -0.00554 0.01171 -0.00465 -0.00027 0.01251 -0.01900 0.02765 -0.01294 -0.00461 0.01090 -0.00697 -0.04070 -0.04484 0.00344 -0.00626 0.00274 -0.01379 0.03952 -0.04399 -0.00214 0.00395 -0.00969 -0.00396 -0.00545 -0.00320 0.00577 0.00192 -0.00155 0.00223 -0.00108 0.00237 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97497 1.00942 1.09141 0.92680 1.80298 1.78598 1.79839 0.22700 0.22873 0.22798 0.92906 0.70860 0.86436 0.94052 0.65194 0.89153 0.74385 1.22399 0.97512 1.00934 1.09259 0.93178 1.78869 1.79558 1.80286 0.22829 0.22771 0.22754 0.74558 0.83344 0.92225 0.68187 0.81546 0.96645 0.74384 1.22401 0.97480 1.00998 1.09222 0.92281 1.78431 1.80210 1.80093 0.22876 0.22727 0.22776 0.68881 0.91616 0.89689 0.60774 0.93328 0.93625 0.74384 1.22401 0.97482 1.00995 1.09265 0.92292 1.80346 1.78322 1.80063 0.22708 0.22882 0.22783 0.93467 0.67494 0.89260 0.95059 0.58859 0.93309 1.13223 0.85956 0.93778 0.90264 1.08206 1.13317 1.26018 0.34032 0.37209 0.48161 1.13250 0.85920 0.97004 0.86903 1.27392 1.07403 1.03350 0.43021 0.28060 0.35840 1.13251 0.85919 0.97130 0.86670 1.19889 1.12832 1.05236 0.34779 0.31785 0.39428 1.15912 0.83107 0.82211 0.76627 0.96563 1.04452 1.11649 0.10745 0.25551 0.41737 1.15911 0.83111 0.82037 0.75808 0.98770 1.00566 1.13546 0.18319 0.16052 0.43506 1.17429 0.81382 0.74508 0.50235 0.91716 0.87306 0.83365 -0.04211 -0.05377 0.17180 1.17431 0.81385 0.74767 0.48940 0.89206 0.90330 0.82429 -0.08535 -0.19254 0.14483 1.17436 0.81384 0.74807 0.63276 0.91087 0.92245 0.77935 0.08118 0.13702 0.20821 1.17447 0.81381 0.77292 0.35303 0.76595 0.93238 0.82209 0.00377 -0.03797 0.14007 1.17441 0.81397 0.75759 0.56862 0.93712 0.90549 0.75770 0.08077 0.15467 0.18356 1.17450 0.81393 0.78472 0.25918 0.85557 0.86348 0.77433 0.11716 0.07482 0.14574 1.17451 0.81393 0.78769 0.25190 0.90992 0.82485 0.75758 0.06784 0.11405 0.17013 1.17431 0.81410 0.74420 0.54836 0.91320 0.89917 0.82990 0.07514 0.14247 0.25161 1.17436 0.81406 0.76502 0.27544 0.84724 0.88773 0.84263 -0.22581 -0.10809 0.09645 1.17436 0.81406 0.76536 0.26876 0.85391 0.90171 0.82277 -0.09565 -0.29617 0.14649 1.17439 0.81387 0.72832 0.77448 0.92935 0.77392 0.85435 0.06883 0.04239 0.20665 1.17435 0.81407 0.75395 0.55083 0.97313 0.86060 0.79271 0.14444 0.07253 0.20600 1.17438 0.81387 0.72761 0.77489 0.81094 0.85847 0.89079 0.02126 0.05407 0.24195 1.17435 0.81408 0.75360 0.54921 0.88394 0.95309 0.79027 0.01270 0.19369 0.21835 1.17445 0.81394 0.74425 0.65000 0.78295 0.91473 0.85016 -0.08080 0.02335 0.19249 1.17440 0.81411 0.75594 0.53180 0.90406 0.91245 0.79171 -0.05487 0.15824 0.21952 1.17445 0.81394 0.74424 0.65108 0.93404 0.77779 0.83674 -0.05076 -0.01922 0.20474 1.17441 0.81412 0.75612 0.53101 0.93271 0.90572 0.76923 0.09000 0.02484 0.20678 1.17437 0.81411 0.75293 0.52726 0.94003 0.87615 0.80361 0.12278 0.06605 0.17823 1.17437 0.81411 0.75285 0.52710 0.91783 0.90039 0.80159 0.11541 0.02922 0.22172 0.50812 0.23062 0.50718 0.20776 0.51147 0.25908 0.46801 0.12491 0.48803 0.18446 0.50249 0.17471 0.50269 0.17691 0.51381 0.24793 0.51379 0.24811 0.51038 0.22778 0.51029 0.22777 0.47281 0.13699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl Cl Cl O O O N N C C 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 -0.027531 -0.012386 -0.017923 -0.013705 -0.501641 -0.281425 -0.269200 -0.485533 -0.476250 0.064680 0.288167 -0.408118 0.259486 -0.333906 0.136584 0.127598 -0.392458 0.630961 0.644393 -0.366553 -0.342617 -0.368243 -0.343274 -0.065523 -0.207383 -0.067045 -0.204946 -0.255510 -0.254587 0.261266 0.285058 0.229452 0.407079 0.327504 0.322798 0.320400 0.238263 0.238099 0.261836 0.261943 0.390191 0.00000 1.21203119e-01 1.28743922e+00 6.00683927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3081 3.2723 1.5268 3.6241 -197.4698 -179.4795 -195.4414 -1.1936 0.4524 9.9937 -6.6729 11.3174 -4.6445 -1.1936 0.4524 9.9937 -448.7450 104.3521 87.2646 69.6596 -16.4757 -44.4340 -49.4231 37.7159 68.2641 48.8841 -26936.7790 -4105.5961 -1515.5016 -1061.2966 -1962.1672 -480.3432 -651.8474 -2055.1385 -880.7914 -5180.4392 -4933.3883 -923.2289 -199.4781 -676.1549 -135.7249 0 -2943.0436264 5.045E-9 1.225E-5 -4.961159,8.4141952,-3.4530361,-0.8873939,0.3363766,7.4301072 C01 [X(C20H12Cl4N2O3)] 0.1212031 1.2874392 0.6006839 @ 0.000002443 0.000005665 0.000004989 0.000007427 0.000002476 0.000002401 -0.000000359 0.000001224 -0.000000660 -0.000000509 0.000001248 0.000000249 0.000000449 -0.000010952 0.000018154 0.000009762 0.000010009 0.000009052 0.000043351 -0.000017391 -0.000009026 0.000014239 -0.000011715 0.000007290 0.000000428 -0.000037442 -0.000026964 -0.000002219 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-0.000002435 -0.000000175 -0.000000201 -0.000001144 0.000000072 0.000000512 0.000001438 -0.000002323 0.000000573 -0.000000826 0.000001244 0.000001659 -0.000000954 0.000001391 0.000005697 -0.000001467 458.03759999999977 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000207067 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H12Cl4N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.03759999999977 0 1 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25805.inp" -scrdir="/scratch/" chk=000207067-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 35 35 35 16 16 16 14 14 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000042 0.115394 0.025973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3038.3648272195 346 792 346 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458.03759999999977 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.164932 0.000000 3.246894 11.930406 0.000000 13.420260 3.257685 15.111829 0.000000 3.482040 8.153907 6.642846 11.288532 0.000000 5.338843 4.930840 7.088543 8.160014 4.260214 0.000000 9.727920 5.321921 12.556604 7.098992 6.438706 6.369860 0.000000 3.012897 7.166496 5.246680 10.417776 2.666531 2.352118 7.361954 0.000000 9.330177 2.994357 11.766519 5.238803 6.520307 4.926463 2.348482 6.547079 0.000000 5.007328 5.740504 7.670405 8.888817 2.424689 2.412087 4.895391 2.474239 4.342772 0.000000 7.370397 4.943138 10.143544 7.635873 4.234665 4.170927 2.420149 4.946840 2.458473 2.478137 0.000000 6.414658 4.577970 8.977312 7.615399 3.705284 2.759937 3.720587 3.731786 2.928012 1.416690 1.412440 0.000000 4.711692 6.977301 7.731099 10.033330 1.404347 3.745484 5.063785 2.994774 5.145677 1.423590 2.830427 2.428526 0.000000 7.145315 6.350534 10.158412 8.961396 3.728389 5.046151 2.804515 5.203919 3.728838 2.850026 1.420228 2.435692 2.439414 0.000000 4.371713 5.823973 6.578432 9.069550 2.993743 1.272684 6.190747 1.392941 5.191504 1.514440 3.812410 2.480299 2.628673 4.359465 0.000000 8.850884 4.350418 11.545385 6.580650 5.739576 5.145891 1.270639 6.308566 1.396199 3.887927 1.507248 2.589139 4.335272 2.489553 5.065948 0.000000 5.929944 7.236839 9.047560 10.066047 2.452234 4.881001 4.205559 4.407539 4.904244 2.471338 2.450956 2.808890 1.414867 1.402445 3.905627 3.795409 0.000000 2.811165 7.853905 4.144601 11.072418 3.894562 2.956612 8.679908 1.413727 7.668102 3.835443 6.277667 4.987948 4.397778 6.610509 2.514051 7.576624 5.812464 0.000000 10.706790 2.805717 13.053120 4.140908 7.933706 6.079845 2.967770 7.871264 1.413824 5.738147 3.826124 4.323580 6.556604 5.002405 6.494368 2.526521 6.252532 8.925489 0.000000 1.822435 9.272027 2.808261 12.496514 4.252123 4.371083 9.788400 2.443614 8.961061 4.893854 7.371922 6.175070 5.122103 7.497194 3.772109 8.751027 6.504562 1.429202 10.256805 0.000000 4.126713 7.426441 4.633545 10.539533 5.153070 2.858527 9.130640 2.499690 7.783500 4.544436 6.811073 5.424011 5.413293 7.394402 3.042889 7.942308 6.800271 1.424067 8.911987 2.445467 0.000000 11.187542 1.824118 13.261694 2.805606 8.719451 6.184997 4.378522 8.239065 2.438719 6.382481 4.867041 5.022520 7.400968 6.166376 6.849599 3.776333 7.311128 9.125980 1.428173 10.516477 8.889823 0.000000 11.764112 4.124354 14.256997 4.636063 8.780671 7.379878 2.881642 9.028678 2.498282 6.757158 4.550255 5.353804 7.377825 5.468416 7.678979 3.061115 6.829084 10.157708 1.422364 11.449954 10.231637 2.447234 0.000000 2.804228 10.150092 1.813596 13.314792 5.652087 5.347841 11.100059 3.740753 10.133244 6.214747 8.686493 7.435652 6.521928 8.879208 4.974721 10.024037 7.909546 2.467465 11.379499 1.407473 2.820105 11.520677 12.623304 0.000000 4.627508 8.510768 4.088140 11.513176 6.348901 4.209316 10.527995 3.772011 9.115803 5.942658 8.217801 6.827473 6.748273 8.791275 4.447637 9.330647 8.150137 2.456184 10.193131 2.805082 1.407967 10.069429 11.537959 2.424512 0.000000 12.582119 2.811579 14.593737 1.812198 10.118072 7.516290 5.363453 9.620989 3.736208 7.787375 6.193216 6.421967 8.789539 7.439293 8.233374 4.983448 8.639660 10.467245 2.465397 11.869310 10.155768 1.406680 2.823984 12.835454 11.282558 0.000000 13.092391 4.628297 15.495724 4.090159 10.169121 8.516368 4.236349 10.298205 3.768848 8.092616 5.946318 6.679198 8.768469 6.874260 8.927612 4.465680 8.237333 11.369328 2.451691 12.695978 11.337906 2.804199 1.408409 13.824702 12.598738 2.426424 0.000000 4.125340 9.825872 2.775424 12.877513 6.578969 5.300180 11.450916 4.275730 10.218962 6.674385 9.075797 7.733413 7.241753 9.471744 5.264797 10.299533 8.655659 2.863035 11.367287 2.449397 2.459214 11.334771 12.679896 1.409311 1.410967 12.583109 13.796301 0.000000 13.485841 4.130124 15.670825 2.777444 10.790041 8.596143 5.322018 10.582303 4.270413 8.561787 6.664609 7.153619 9.414163 7.759906 9.190982 5.277778 9.063427 11.528456 2.857807 12.906396 11.323690 2.447193 2.460390 13.941456 12.502371 1.409721 1.411266 13.771564 0.000000 6.838614 3.649718 9.104361 6.792030 4.538723 2.278550 4.150373 3.929430 2.695154 2.116157 2.217070 1.097246 3.389199 3.457856 2.543616 2.900709 3.903674 4.985397 3.956404 6.305152 5.126013 4.371096 5.175420 7.449214 6.487635 5.769382 6.392052 7.544556 6.661772 0.000000 8.097207 6.867602 11.170374 9.199680 4.629459 6.102754 2.420925 6.284724 4.013993 3.943984 2.163162 3.418419 3.441037 1.094252 5.452057 2.636138 2.182062 7.694431 5.101630 8.546519 8.488352 6.400115 5.279337 9.936809 9.885463 7.563857 6.648024 10.556986 7.686075 4.361410 0.000000 6.088043 8.303380 9.304075 11.071372 2.695413 5.867015 4.848072 5.082359 5.865672 3.461942 3.445388 3.906140 2.180807 2.171118 4.803653 4.660576 1.097257 6.442691 7.168034 6.940951 7.553724 8.294281 7.614788 8.344243 8.854134 9.592532 9.014941 9.222140 9.928716 5.000634 2.522003 0.000000 2.459855 7.850387 5.229182 11.092240 1.800746 3.234152 7.363858 1.033932 6.872337 2.555480 4.969995 3.956697 2.536496 4.937221 2.064372 6.426895 3.917885 2.096632 8.250270 2.587837 3.401698 8.768256 9.309029 3.991717 4.552691 10.168802 10.633444 4.808304 11.038876 4.408613 5.970607 4.414311 0.000000 8.733592 2.396074 11.005028 5.169655 6.188698 4.047109 3.236311 5.850364 1.024327 3.859426 2.562416 2.497812 4.884547 3.962490 4.467809 2.078483 4.928874 6.877529 2.060260 8.214585 6.887390 2.533086 3.371103 9.328312 8.192029 3.936645 4.511931 9.335150 4.756837 1.944811 4.486293 5.970585 6.292050 0.000000 4.974926 6.390601 5.723950 9.470425 5.345339 2.116660 8.485515 2.727585 6.958199 4.223347 6.264128 4.852260 5.318357 7.027490 2.729305 7.259231 6.632580 2.164015 8.011041 3.428146 1.090432 7.900545 9.361010 3.910456 2.185839 9.136359 10.413184 3.452590 10.333093 4.374459 8.108830 7.498572 3.747564 6.022599 0.000000 11.600674 4.969770 14.258074 5.726669 8.445432 7.596020 2.146401 9.011806 2.728348 6.626787 4.244094 5.281458 7.046283 4.918575 7.717994 2.751817 6.315687 10.229225 2.164121 11.454410 10.450413 3.429945 1.090654 12.692576 11.800983 3.914537 2.187926 12.867311 3.454751 5.326170 4.547729 6.992982 9.173094 3.731400 9.653748 0.000000 5.721998 8.448646 4.943499 11.294104 7.296121 4.628779 10.996518 4.658986 9.402934 6.632852 8.769887 7.359551 7.570777 9.473395 5.118424 9.766107 8.948433 3.442651 10.373619 3.899571 2.164409 10.100653 11.752780 3.416535 1.094490 11.234357 12.727018 2.168085 12.510504 6.873046 10.563230 9.717383 5.518893 8.437705 2.512837 12.108740 0.000000 13.918464 5.722790 16.415070 4.945270 10.879351 9.495834 4.661863 11.189934 4.657510 8.911550 6.646632 7.512812 9.475174 7.424378 9.836792 5.140472 8.816841 12.307341 3.439042 13.608701 12.334513 3.898694 2.164853 14.770840 13.615100 3.417759 1.094496 14.790079 2.167836 7.322101 7.051346 9.507856 11.465471 5.483096 11.430648 2.515811 13.771082 0.000000 4.975067 10.692939 2.887915 13.670748 7.635132 6.313376 12.522186 5.368429 11.236985 7.763874 10.155503 8.803785 8.329889 10.564599 6.343154 11.360210 9.743022 3.955999 12.352603 3.435555 3.454988 12.256230 13.683110 2.171020 2.191388 13.471094 14.769715 1.093016 14.691520 8.576373 11.649993 10.293008 5.879276 10.333533 4.365947 13.901933 2.519723 15.777251 0.000000 14.554666 4.982587 16.689030 2.891726 11.882437 9.605273 6.336923 11.635042 5.363167 9.645856 7.754855 8.240104 10.507162 8.833525 10.242745 6.356716 10.146946 12.549670 3.950839 13.938120 12.291906 3.433637 3.455606 14.945570 13.435989 2.171073 2.190977 14.728930 1.093075 7.723263 8.723190 10.999936 12.112065 5.826964 11.281238 4.367640 13.392809 2.518117 15.626273 0.000000 3.797824 8.959369 7.041160 12.036137 0.987351 5.240366 6.723766 3.600727 7.109994 3.276372 4.716305 4.432959 2.006919 3.927664 3.977464 6.185664 2.533643 4.741030 8.513057 4.896639 6.055878 9.399094 9.246721 6.260401 7.193206 10.783244 10.650671 7.301406 11.366748 5.356062 4.660969 2.348878 2.657420 6.886593 6.306861 8.809012 8.174816 11.291246 8.326983 12.459173 0.000000 C20H12Cl4N2O3 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 0 458.03759999999977 AuxInfo=1/0/N:27,25,29,28,23,21,14,17,12,11,10,26,24,19,18,13,22,20,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s20;s21;s4s22;s23;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544574 0.0439724 0.0375479 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= 23005 NPrTT= 115122 LenC2= 16032 LenP2D= 47437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.34D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 303 303 303 303 303 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2942.50968036390 -2940.90963304983 1.600047314078 -2942.23159489320 -1.321961843371 -2942.92302740812 -0.691432514920 -2943.00993928359 -0.086911875475 -2943.02412253682 -0.014183253229 -2943.03964868922 -0.015526152397 -2943.04258486979 -0.002936180573 -2943.04344119807 -0.000856328276 -2943.04349414570 -0.000052947628 -2943.04350126113 -0.000007115435 -2943.04362302408 -0.000121762946 -2943.04363648875 -0.000013464675 -2943.04363294551 0.000003543242 -2943.04363694871 -0.000004003197 -2943.04363710376 -0.000000155053 -2943.04363710755 -0.000000003786 -2943.04363710763 -0.000000000080 -2943.04363710762 0.000000000009 -2943.04363710760 0.000000000013 -2943.04363711 20 2.932607344515e+03 -1.302011004345e+04 4.106094234606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382492 IEndB= 382492 NGot= 402653184 MDV= 402407395 LenX= 402407395 LenY= 402287238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 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= 570000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 1.11D+03 1.14D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 3.41D+02 3.71D+00. 123 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.68D+00 1.56D-01. 123 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 2.09D-03 3.06D-03. 118 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 8.41D-07 7.04D-05. 35 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 8.48D-11 8.51D-07. 2 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 1.36D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 647 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.796 5.728 348.370 9.007 -2.481 102.572 826.995 -9.211 737.948 25.655 -5.588 153.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7110.800S Thu Nov 9 13:02:21 2017 -100.73100 -100.72816 -100.71652 -100.71598 -18.84442 -18.75687 -18.75520 -14.06247 -14.05445 -10.02962 -10.02908 -10.01627 -9.98975 -9.98888 -9.98754 -9.98703 -9.98649 -9.98455 -9.95432 -9.94706 -9.94614 -9.94401 -9.94200 -9.93149 -9.93054 -9.92920 -9.92770 -9.92166 -9.91955 -9.20980 -9.20712 -9.19545 -9.19493 -7.03561 -7.03301 -7.02178 -7.02162 -7.02146 -7.02108 -7.01892 -7.01887 -7.00738 -7.00686 -7.00679 -7.00628 -1.02180 -0.97164 -0.96958 -0.89073 -0.88482 -0.83631 -0.83453 -0.81729 -0.79130 -0.78948 -0.77337 -0.77162 -0.73349 -0.72426 -0.69554 -0.69310 -0.67952 -0.67791 -0.62965 -0.62272 -0.60482 -0.58267 -0.57336 -0.56805 -0.54622 -0.54044 -0.52874 -0.51705 -0.50581 -0.49546 -0.46548 -0.46299 -0.45121 -0.44091 -0.43889 -0.43467 -0.42074 -0.41893 -0.41234 -0.41080 -0.40842 -0.40645 -0.40030 -0.39959 -0.39391 -0.38117 -0.37557 -0.36931 -0.36825 -0.36211 -0.35538 -0.35349 -0.34173 -0.33992 -0.33256 -0.33024 -0.31691 -0.31231 -0.30860 -0.30602 -0.30130 -0.29898 -0.28013 -0.27807 -0.27512 -0.27366 -0.26089 -0.24131 -0.23274 -0.23155 -0.22921 -0.22529 -0.21646 -0.21503 -0.10490 -0.09709 -0.06099 -0.06005 -0.05971 -0.05852 -0.05741 -0.04994 -0.01967 -0.00878 0.00307 0.00521 0.01770 0.04964 0.07210 0.07968 0.08488 0.09851 0.10710 0.11197 0.11572 0.12528 0.12830 0.13179 0.13575 0.13732 0.14682 0.15344 0.15790 0.16017 0.17205 0.17925 0.18528 0.19020 0.20028 0.21559 0.22108 0.22290 0.22885 0.23216 0.23401 0.24358 0.24471 0.25122 0.25551 0.25876 0.26142 0.26737 0.27303 0.27684 0.28056 0.28355 0.29109 0.30724 0.31229 0.31677 0.32147 0.32264 0.32360 0.32562 0.32967 0.33352 0.34348 0.34965 0.35173 0.35490 0.35610 0.35824 0.36083 0.36461 0.36880 0.37044 0.37378 0.37675 0.38219 0.38451 0.38782 0.39005 0.39263 0.39442 0.39774 0.39946 0.40391 0.41042 0.42266 0.43216 0.43869 0.44622 0.45522 0.46023 0.47847 0.48196 0.48383 0.48640 0.49805 0.49884 0.50230 0.51359 0.51698 0.51923 0.52252 0.53984 0.55906 0.56561 0.57644 0.58280 0.58824 0.58970 0.59542 0.60119 0.60927 0.62312 0.62912 0.63768 0.65139 0.65975 0.66371 0.66868 0.66994 0.67222 0.69126 0.70060 0.70962 0.71052 0.71521 0.71765 0.72400 0.73092 0.74206 0.77350 0.77740 0.77957 0.78542 0.79460 0.80676 0.84639 0.86943 0.87573 0.88053 0.88723 0.89037 0.89673 0.90661 0.91307 0.93119 0.93956 0.94915 0.95942 0.96552 0.97635 0.98080 1.00214 1.01754 1.01987 1.02562 1.03929 1.07301 1.07991 1.09787 1.12123 1.12598 1.13564 1.15853 1.16791 1.17189 1.17530 1.18730 1.20751 1.24357 1.26394 1.27932 1.31915 1.35342 1.37408 1.41198 1.42546 1.44796 1.46026 1.48309 1.69198 1.71481 1.73943 5.84205 5.84315 5.85131 5.85524 5.87807 5.87928 5.88141 5.88356 5.90607 5.90776 5.96215 5.96877 8.76123 8.76934 8.91178 8.91624 22.21557 22.26242 22.30916 22.47855 22.51177 22.52421 22.52792 22.55490 22.55729 22.57378 22.59602 22.62130 22.62324 22.65502 22.65718 22.67001 22.69627 22.75474 22.75710 22.76525 31.49772 31.50955 41.47253 41.54628 41.55493 217.65918 217.66817 217.82631 217.83086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl Cl Cl O O O N N C C 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 -0.027573 -0.012427 -0.017868 -0.013762 -0.501546 -0.281330 -0.269285 -0.485217 -0.476324 0.064708 0.288016 -0.408090 0.259276 -0.333804 0.136314 0.127807 -0.392387 0.630806 0.644291 -0.366470 -0.342654 -0.368134 -0.343270 -0.065521 -0.207368 -0.066879 -0.204964 -0.255507 -0.254661 0.261278 0.285060 0.229476 0.407016 0.327506 0.322790 0.320365 0.238250 0.238096 0.261846 0.261946 0.390197 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 26 27 28 29 Cl Cl Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C -0.027573 -0.012427 -0.017868 -0.013762 -0.111349 -0.281330 -0.269285 -0.078201 -0.148818 0.064708 0.288016 -0.146812 0.259276 -0.048745 0.136314 0.127807 -0.162911 0.630806 0.644291 -0.366470 -0.019864 -0.368134 -0.022906 -0.065521 0.030882 -0.066879 0.033132 0.006339 0.007284 0.00000 -3.01979799e-01 1.39086793e+00 -8.64070965e-02 4.96795670e+02 5.72778243e+00 3.48369851e+02 9.00662229e+00 -2.48148920e+00 1.02572283e+02 -3.2870 0.0014 0.0017 0.0020 1.3550 2.5516 6.4774 13.9782 25.7982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2301 13.9538 25.7763 33.1966 36.0937 59.7188 67.1718 69.1585 99.2242 117.0552 120.1795 134.0547 160.6350 187.2583 195.3412 202.7384 208.7393 212.2931 213.4560 221.6264 269.5126 290.1531 294.7049 323.9200 333.8185 348.3560 354.9132 359.2734 388.3883 419.2993 426.4267 431.2195 445.0035 470.4745 474.5116 498.1782 499.4039 527.8261 540.4253 555.7249 563.0134 569.1198 600.0253 650.5709 665.7070 682.3294 701.2167 709.2089 713.8882 714.9893 720.4743 744.3473 764.0038 790.6523 791.2631 810.8675 832.1165 852.0267 856.5256 862.8715 865.7728 911.2632 911.7007 934.5950 947.5224 987.3120 992.1967 993.4195 1007.2351 1009.5514 1067.8706 1084.0390 1088.5967 1101.6143 1121.1806 1154.6799 1157.3996 1160.4967 1195.6563 1198.3551 1220.4421 1243.3160 1265.2673 1285.4342 1303.7601 1315.5798 1355.8915 1357.4994 1395.6289 1401.4478 1407.4901 1413.3209 1443.8920 1446.3513 1482.7661 1517.8140 1531.7573 1565.1088 1569.1801 1581.0862 1590.2166 1597.4541 1601.5773 1617.6135 1634.4475 3121.7940 3124.8493 3153.3024 3153.6039 3169.6645 3179.4131 3180.0470 3198.8209 3199.5009 3327.2874 3493.4777 3605.6080 8.3518 10.5164 12.5219 11.6528 7.9081 10.3221 13.2552 12.5527 7.9527 6.7604 10.3446 6.9309 5.3630 11.3042 24.7818 19.5628 5.0735 6.9810 5.9530 10.1567 5.8839 10.4729 5.7115 8.9581 5.6454 11.5754 11.2585 1.1480 7.5493 8.2543 8.7355 3.3893 9.0359 8.2418 8.4135 4.4086 4.4123 4.2878 4.9355 4.1297 4.6871 8.1731 6.6148 7.7442 4.2113 1.6179 7.3377 7.5224 3.3147 7.5760 2.8696 4.4053 3.8146 1.4401 1.4637 7.2323 1.5384 1.2158 6.3230 6.4019 7.3078 1.3593 1.3615 6.1018 1.5323 1.3544 1.3120 1.3116 7.0628 6.8978 2.6256 2.3905 1.8731 2.1126 2.0634 1.4715 1.5362 1.2796 1.4294 1.4168 2.4817 3.2363 3.4259 1.5006 2.3023 1.9506 6.2065 6.0131 4.6930 8.3178 3.6685 3.6281 2.6570 2.8145 2.8406 2.5336 3.0038 8.2333 6.7429 4.1825 3.7530 7.1880 5.2274 5.0790 3.4962 1.0908 1.0905 1.0887 1.0886 1.0948 1.0957 1.0957 1.0955 1.0953 1.0802 1.0756 1.0666 0.0002 0.0012 0.0049 0.0076 0.0061 0.0217 0.0352 0.0354 0.0461 0.0546 0.0880 0.0734 0.0815 0.2335 0.5571 0.4738 0.1302 0.1854 0.1598 0.2939 0.2518 0.5195 0.2923 0.5538 0.3707 0.8276 0.8356 0.0873 0.6709 0.8550 0.9359 0.3713 1.0543 1.0748 1.1161 0.6446 0.6484 0.7038 0.8493 0.7514 0.8754 1.5597 1.4032 1.9312 1.0996 0.4438 2.1258 2.2292 0.9953 2.2819 0.8776 1.4380 1.3119 0.5304 0.5399 2.8017 0.6276 0.5200 2.7331 2.8083 3.2273 0.6650 0.6667 3.1402 0.8105 0.7779 0.7610 0.7626 4.2217 4.1421 1.7640 1.6551 1.3078 1.5105 1.5282 1.1559 1.2125 1.0154 1.2039 1.1988 2.1779 2.9475 3.2314 1.4609 2.3057 1.9891 6.7228 6.5287 5.3857 9.6253 4.2818 4.2699 3.2637 3.4689 3.6796 3.4389 4.1524 11.8826 9.7823 6.1602 5.5917 10.8072 7.9000 7.8303 5.5028 6.2633 6.2737 6.3779 6.3786 6.4804 6.5260 6.5282 6.6047 6.6062 7.0457 7.7340 8.1699 0.2692 0.0117 0.0351 0.0717 5.3183 5.8420 0.6056 1.4096 3.4181 0.9022 6.1729 0.5082 0.0524 2.7288 0.1072 1.0736 0.1166 0.8452 1.1724 5.2177 4.5208 10.3111 7.4952 6.1327 2.4376 2.6830 6.6111 140.2024 3.3862 1.9479 8.8787 0.6374 7.1132 1.0331 5.0896 0.2804 0.0164 9.8929 0.6900 4.2352 10.1173 83.6875 19.4862 7.5535 0.2412 58.1081 21.3131 8.6311 14.9359 7.1708 0.8793 30.4672 6.1256 42.5644 105.3466 6.5014 16.2895 112.3008 7.8093 48.8819 15.0323 4.4843 6.0002 0.4700 14.0795 1.5057 6.0104 6.0464 34.8366 57.0033 104.0518 18.4102 17.0953 60.5425 110.2588 35.1105 3.2083 4.1893 35.1893 7.1920 128.9908 116.8637 130.5759 36.0505 143.7360 39.9579 165.7920 134.6113 32.0136 5.1313 48.2586 115.1847 66.3531 48.0664 308.9137 340.5847 390.0381 209.7038 156.1400 49.6133 97.6191 211.7660 108.1467 135.8931 81.3198 17.1747 9.5693 7.7380 8.8683 4.2744 2.8584 2.5173 13.8224 15.8669 141.8088 35.7676 98.0543 17 17 17 17 8 8 8 7 7 6 6 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 -0.01 0.01 0.12 -0.01 -0.02 0.24 0.00 0.00 0.02 0.00 -0.01 0.13 -0.01 0.01 0.15 0.00 -0.01 -0.15 0.01 0.01 -0.17 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.01 0.10 0.00 0.01 0.08 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.01 0.14 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.17 0.00 0.00 0.05 0.01 0.02 -0.20 0.00 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