Gaussian 09 GINC-KIMIK2019 CBGUSER 000099655 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 337.9751999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,9,10,11,12,7,8,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,13.3,14.3/rA:40ClClClClNNC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8s13;s7;s8s15;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32048.inp" -scrdir="/scratch/" chk=000099655.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000099655 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 35 35 35 35 14 14 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 34.9688527 34.9688527 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 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 3 3 2 2 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 17 18 19 20 7 9 10 8 11 12 13 15 14 16 17 21 22 18 23 24 19 25 26 20 27 28 14 29 30 16 31 32 33 34 35 36 37 38 39 40 1.7815 1.7814 1.7813 1.7813 1.4103 1.4495 1.4494 1.4104 1.4494 1.4495 1.3949 1.3949 1.3949 1.3948 1.5206 1.0956 1.0994 1.5205 1.0955 1.0993 1.5205 1.0961 1.0976 1.5207 1.0961 1.0976 1.3948 1.084 1.0855 1.3948 1.0841 1.0854 1.094 1.0947 1.0941 1.0945 1.0945 1.0925 1.0945 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 11 5 5 13 6 6 14 5 5 5 17 17 21 5 5 5 18 18 23 6 6 6 19 19 25 6 6 6 20 20 27 7 7 14 8 8 13 7 7 16 8 8 15 1 1 1 9 9 33 2 2 2 10 10 35 3 3 3 11 11 37 4 4 4 12 12 39 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 10 11 12 12 13 15 15 14 16 16 17 21 22 21 22 22 18 23 24 23 24 24 19 25 26 25 26 26 20 27 28 27 28 28 14 29 29 13 30 30 16 31 31 15 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 120.4223 120.4326 119.142 120.4252 120.4173 119.1544 119.9985 120.0031 119.9984 119.9984 119.995 120.0067 111.0197 113.3709 108.4788 112.601 107.6599 103.1827 111.0211 113.4348 108.4046 112.6142 107.6809 103.1483 111.0226 111.08 110.8377 110.4598 108.5082 104.7302 111.0216 111.0962 110.8213 110.4949 108.455 104.7489 120.0028 123.7565 116.2236 119.9945 122.3696 117.6193 120.0012 123.7254 116.2562 119.9964 122.4071 117.5795 111.4233 107.238 107.4516 111.5876 111.2048 107.72 111.4209 107.2293 107.438 111.5512 111.2538 107.7312 111.426 107.0376 107.4117 109.7586 113.5331 107.3859 111.4226 107.0252 107.4051 109.7368 113.5874 107.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 7 7 31 31 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 16 16 16 16 13 15 13 15 17 21 22 17 21 22 18 23 24 18 23 24 14 16 14 16 19 25 26 19 25 26 20 27 28 20 27 28 14 29 14 29 16 31 16 31 13 30 13 30 15 32 15 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 8 30 8 30 8 32 8 32 179.3531 -0.6621 0.0083 179.993 89.7827 -38.137 -152.1134 -90.8641 141.2162 27.2399 89.7697 -38.2219 -152.1455 -89.5834 142.4249 28.5014 29.9925 -149.9887 -150.6499 29.3689 59.7811 -63.5498 -179.5447 -119.5845 117.0845 1.0897 59.7719 -63.6151 -179.6329 -120.8624 115.7506 -0.2672 179.9875 -1.5741 0.0028 178.4412 -179.9914 -1.5608 -0.0066 178.4239 -179.9956 1.5236 -0.0143 -178.4951 179.9917 1.527 0.0105 -178.4542 179.6372 -60.5215 59.7838 -52.0269 67.8143 -171.8804 61.0381 -179.1206 -58.8153 179.6408 -60.5552 59.7732 -51.9246 67.8794 -171.7922 61.1183 -179.0777 -58.7493 59.6337 178.0191 -61.7999 -176.6801 -58.2946 61.8864 -62.4073 55.9781 176.1591 59.6378 177.9919 -61.8241 -176.6309 -58.2769 61.9072 -62.3468 56.0073 176.1913 0.0077 178.5596 -178.545 0.0068 0.0 178.5377 -178.5445 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 15576 NPrTT= 74396 LenC2= 12806 LenP2D= 38699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.59D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00307 0.00493 0.00494 0.00508 0.00553 0.01037 0.01039 0.01172 0.01174 0.01913 0.01944 0.01980 0.02083 0.02148 0.02157 0.02157 0.02157 0.02158 0.02368 0.02713 0.04032 0.04392 0.04426 0.04981 0.05167 0.05471 0.05506 0.05527 0.05545 0.05600 0.05621 0.05726 0.05737 0.05813 0.05840 0.05924 0.09233 0.09235 0.09838 0.09988 0.12733 0.12860 0.13148 0.13428 0.14565 0.15653 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.16113 0.16159 0.16224 0.19344 0.21651 0.21898 0.21957 0.22000 0.22271 0.22279 0.22489 0.22963 0.23089 0.23830 0.24352 0.25000 0.25001 0.25006 0.25414 0.27061 0.27610 0.27635 0.27647 0.28129 0.30104 0.30311 0.30313 0.31582 0.33757 0.33915 0.33955 0.34097 0.34124 0.34179 0.34280 0.34300 0.34302 0.34317 0.34346 0.34374 0.34526 0.34544 0.34768 0.34878 0.35350 0.35419 0.35515 0.35695 0.38299 0.38313 0.38342 0.39709 0.42016 0.42822 0.45353 0.45576 0.46487 0.46529 0.46584 0.50989 RFO step: Lambda=-3.67234997D-08. 1 2 0.00066579 0.00000021 0.00000015 0.00000001 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 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 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 3.58054 3.58054 3.58401 3.58400 2.68761 2.77680 2.77680 2.67271 2.77041 2.77038 2.69126 2.69127 2.69678 2.69677 2.91268 2.08820 2.08735 2.91268 2.08820 2.08735 2.90492 2.09822 2.08387 2.90491 2.09823 2.08388 2.65984 2.06847 2.06740 2.65984 2.06847 2.06740 2.07730 2.07899 2.07730 2.07899 2.08163 2.07729 2.08163 2.07728 2.11495 2.11492 2.05331 2.11080 2.11077 2.06161 2.12622 2.12625 2.03072 2.12931 2.12926 2.02461 1.93472 1.93866 1.90980 1.91736 1.90279 1.85867 1.93473 1.93866 1.90979 1.91736 1.90279 1.85867 2.00440 1.92297 1.89760 1.87865 1.90906 1.84448 2.00443 1.92297 1.89759 1.87863 1.90905 1.84448 2.12635 2.10809 2.04875 2.12915 2.10795 2.04607 2.12635 2.10810 2.04873 2.12915 2.10793 2.04608 1.91096 1.84832 1.84538 1.96316 1.95969 1.92907 1.91095 1.84831 1.84538 1.96318 1.95969 1.92907 1.93169 1.83404 1.83195 1.94917 1.97042 1.93819 1.93170 1.83406 1.83194 1.94913 1.97045 1.93816 3.09545 -0.04613 -0.04609 3.09552 1.47320 -0.66368 -2.71082 -1.66845 2.47786 0.43072 1.47310 -0.66379 -2.71092 -1.66844 2.47786 0.43072 0.00204 -3.13954 -3.13953 0.00207 1.37564 -0.74893 -2.76267 -1.76597 2.39265 0.37891 1.37542 -0.74915 -2.76289 -1.76615 2.39246 0.37872 3.13714 -0.00447 -0.00447 3.13711 3.13700 -0.00459 -0.00459 3.13701 3.13702 0.00278 -0.00458 -3.13882 3.13710 0.00284 -0.00449 -3.13875 -3.11163 -1.06173 1.12742 -0.96240 1.08750 -3.00654 1.06823 3.11813 -0.97591 -3.11169 -1.06179 1.12737 -0.96246 1.08744 -3.00659 1.06818 3.11808 -0.97595 1.20056 -3.04581 -0.84708 -2.93414 -0.89733 1.30140 -0.93815 1.09867 -2.98579 1.20034 -3.04602 -0.84733 -2.93436 -0.89753 1.30116 -0.93837 1.09845 -2.98604 0.00926 -3.13944 -3.13232 0.00216 0.00927 -3.13941 -3.13233 0.00218 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00011 -0.00011 -0.00012 -0.00011 0.00005 -0.00005 -0.00005 -0.00001 0.00003 0.00003 -0.00008 -0.00007 -0.00003 -0.00003 -0.00009 0.00001 0.00005 -0.00009 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00007 0.00000 -0.00001 0.00007 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00007 -0.00002 -0.00003 0.00005 -0.00004 -0.00003 0.00006 0.00006 0.00009 -0.00015 -0.00004 -0.00003 0.00006 0.00006 0.00010 -0.00015 -0.00005 -0.00008 -0.00001 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-0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00006 -0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00034 -0.00033 -0.00034 -0.00033 0.00018 0.00020 0.00018 0.00018 0.00020 0.00018 0.00020 0.00019 0.00017 0.00020 0.00019 0.00017 -0.00017 -0.00023 -0.00016 -0.00021 0.00016 0.00029 0.00025 0.00015 0.00027 0.00023 0.00009 0.00019 0.00016 0.00011 0.00021 0.00018 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00034 -0.00033 -0.00038 -0.00039 -0.00037 -0.00043 -0.00035 -0.00034 -0.00039 -0.00035 -0.00033 -0.00039 -0.00036 -0.00035 -0.00040 -0.00034 -0.00032 -0.00038 -0.00020 -0.00020 -0.00024 -0.00026 -0.00025 -0.00030 -0.00025 -0.00024 -0.00028 -0.00020 -0.00020 -0.00023 -0.00022 -0.00022 -0.00025 -0.00023 -0.00024 -0.00027 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00009 -0.00010 -0.00011 -0.00010 0.00009 -0.00002 -0.00002 -0.00007 0.00009 0.00011 -0.00005 -0.00005 -0.00001 0.00000 -0.00011 0.00001 0.00005 -0.00011 0.00001 0.00005 -0.00007 0.00000 -0.00001 -0.00007 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00005 0.00001 0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 -0.00009 -0.00008 0.00002 0.00006 0.00001 -0.00005 0.00004 -0.00007 0.00006 0.00001 -0.00007 -0.00006 0.00009 0.00008 0.00009 -0.00013 -0.00006 -0.00005 0.00008 0.00009 0.00008 -0.00014 0.00000 -0.00008 -0.00003 0.00000 0.00011 0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00010 -0.00001 -0.00001 0.00008 -0.00006 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00009 -0.00008 0.00016 -0.00001 0.00005 0.00000 -0.00005 -0.00013 0.00016 -0.00001 0.00005 0.00000 -0.00005 -0.00013 0.00005 -0.00001 0.00007 0.00003 0.00000 -0.00015 0.00005 -0.00002 0.00007 0.00005 -0.00002 -0.00014 -0.00063 -0.00062 -0.00062 -0.00061 0.00062 0.00061 0.00075 0.00060 0.00059 0.00073 0.00062 0.00058 0.00073 0.00064 0.00060 0.00075 0.00058 0.00055 0.00056 0.00052 -0.00005 0.00002 0.00007 -0.00003 0.00004 0.00009 -0.00004 -0.00001 0.00005 -0.00006 -0.00003 0.00003 -0.00002 -0.00017 -0.00003 -0.00018 -0.00002 -0.00017 0.00000 -0.00015 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00071 -0.00062 -0.00084 -0.00078 -0.00068 -0.00091 -0.00083 -0.00074 -0.00096 -0.00072 -0.00062 -0.00084 -0.00076 -0.00066 -0.00089 -0.00083 -0.00073 -0.00095 -0.00052 -0.00048 -0.00065 -0.00063 -0.00058 -0.00076 -0.00057 -0.00052 -0.00070 -0.00055 -0.00051 -0.00067 -0.00062 -0.00058 -0.00074 -0.00057 -0.00053 -0.00069 0.00003 0.00002 0.00017 0.00016 0.00004 0.00003 0.00018 0.00017 3.58044 3.58044 3.58391 3.58389 2.68770 2.77678 2.77678 2.67264 2.77049 2.77050 2.69121 2.69121 2.69677 2.69678 2.91257 2.08820 2.08740 2.91257 2.08820 2.08740 2.90485 2.09823 2.08387 2.90484 2.09822 2.08387 2.65989 2.06847 2.06741 2.65989 2.06848 2.06741 2.07733 2.07902 2.07733 2.07902 2.08165 2.07731 2.08165 2.07730 2.11497 2.11499 2.05322 2.11072 2.11080 2.06167 2.12623 2.12620 2.03075 2.12925 2.12932 2.02462 1.93466 1.93860 1.90988 1.91744 1.90288 1.85854 1.93467 1.93861 1.90987 1.91745 1.90287 1.85853 2.00440 1.92289 1.89757 1.87865 1.90917 1.84448 2.00442 1.92292 1.89755 1.87864 1.90915 1.84448 2.12634 2.10816 2.04869 2.12914 2.10800 2.04602 2.12634 2.10816 2.04869 2.12913 2.10802 2.04601 1.91112 1.84831 1.84542 1.96316 1.95964 1.92894 1.91111 1.84830 1.84543 1.96318 1.95964 1.92893 1.93174 1.83403 1.83202 1.94920 1.97042 1.93804 1.93175 1.83404 1.83202 1.94918 1.97044 1.93802 3.09482 -0.04675 -0.04670 3.09491 1.47382 -0.66308 -2.71008 -1.66784 2.47845 0.43145 1.47372 -0.66321 -2.71019 -1.66780 2.47845 0.43147 0.00262 -3.13899 -3.13898 0.00259 1.37559 -0.74891 -2.76260 -1.76599 2.39269 0.37900 1.37538 -0.74915 -2.76284 -1.76622 2.39243 0.37875 3.13712 -0.00464 -0.00450 3.13693 3.13698 -0.00476 -0.00459 3.13686 3.13700 0.00277 -0.00457 -3.13880 3.13709 0.00284 -0.00453 -3.13878 -3.11234 -1.06234 1.12659 -0.96318 1.08682 -3.00744 1.06739 3.11739 -0.97687 -3.11240 -1.06241 1.12652 -0.96321 1.08678 -3.00747 1.06735 3.11734 -0.97691 1.20004 -3.04628 -0.84773 -2.93477 -0.89791 1.30064 -0.93871 1.09814 -2.98649 1.19978 -3.04653 -0.84800 -2.93498 -0.89811 1.30042 -0.93895 1.09792 -2.98673 0.00928 -3.13943 -3.13215 0.00232 0.00931 -3.13938 -3.13215 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.003190 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.608154e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 17 18 19 20 7 9 10 8 11 12 13 15 14 16 17 21 22 18 23 24 19 25 26 20 27 28 14 29 30 16 31 32 33 34 35 36 37 38 39 40 1.8947 1.8947 1.8966 1.8966 1.4222 1.4694 1.4694 1.4143 1.466 1.466 1.4242 1.4242 1.4271 1.4271 1.5413 1.105 1.1046 1.5413 1.105 1.1046 1.5372 1.1103 1.1027 1.5372 1.1103 1.1027 1.4075 1.0946 1.094 1.4075 1.0946 1.094 1.0993 1.1002 1.0993 1.1002 1.1015 1.0993 1.1015 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 11 5 5 13 6 6 14 5 5 5 17 17 21 5 5 5 18 18 23 6 6 6 19 19 25 6 6 6 20 20 27 7 7 14 8 8 13 7 7 16 8 8 15 1 1 1 9 9 33 2 2 2 10 10 35 3 3 3 11 11 37 4 4 4 12 12 39 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 10 11 12 12 13 15 15 14 16 16 17 21 22 21 22 22 18 23 24 23 24 24 19 25 26 25 26 26 20 27 28 27 28 28 14 29 29 13 30 30 16 31 31 15 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 121.1778 121.1762 117.646 120.94 120.9383 118.1217 121.8233 121.8253 116.3514 122.0006 121.9976 116.0018 110.8515 111.0771 109.4232 109.8566 109.0218 106.4939 110.852 111.077 109.4227 109.8568 109.0218 106.494 114.8438 110.178 108.7242 107.6388 109.3812 105.6806 114.8457 110.1782 108.7238 107.6377 109.3803 105.681 121.8308 120.7845 117.3847 121.9911 120.7764 117.2313 121.8307 120.7855 117.3838 121.9911 120.7757 117.2319 109.4899 105.9009 105.7323 112.4809 112.2821 110.5277 109.4894 105.9004 105.7325 112.482 112.2819 110.5274 110.6776 105.0827 104.963 111.679 112.8965 111.0499 110.6781 105.0841 104.9626 111.6769 112.8986 111.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 7 7 31 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 16 16 16 13 15 13 15 17 21 22 17 21 22 18 23 24 18 23 24 14 16 14 16 19 25 26 19 25 26 20 27 28 20 27 28 14 29 14 29 16 31 16 31 13 30 13 30 15 32 15 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 8 30 8 30 8 32 8 177.3564 -2.6429 -2.6405 177.3602 84.4081 -38.0263 -155.3187 -95.595 141.9707 24.6783 84.4024 -38.0324 -155.3244 -95.5946 141.9706 24.6786 0.1171 -179.8826 -179.8819 0.1184 78.8184 -42.9104 -158.2893 -101.1826 137.0886 21.7098 78.8058 -42.9229 -158.302 -101.1932 137.078 21.6989 179.7446 -0.2561 -0.256 179.7432 179.7366 -0.2631 -0.2627 179.7376 179.7379 0.1592 -0.2624 -179.841 179.7426 0.1625 -0.2572 -179.8373 -178.2833 -60.8324 64.5966 -55.1417 62.3092 -172.2618 61.2048 178.6557 -55.9153 -178.2865 -60.8359 64.5935 -55.1447 62.3059 -172.2647 61.2019 178.6526 -55.9181 68.7872 -174.5118 -48.534 -168.114 -51.413 74.5647 -53.7519 62.949 -171.0732 68.7743 -174.5241 -48.5482 -168.1264 -51.4248 74.5512 -53.7649 62.9367 -171.0874 0.5304 -179.8768 -179.4689 0.1239 0.5311 -179.8747 -179.4692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.813257 8.824244 9.116454 1.469419 6.632193 2.519050 5.250341 2.514388 0.000000 9.704652 8.751538 2.831782 3.574080 6.625454 1.466036 5.236043 2.506338 7.688430 7.265880 0.000000 8.751689 9.704396 3.574002 2.831782 6.625382 1.466023 5.235969 2.506306 7.265849 7.688331 2.514868 0.000000 6.325888 4.801317 6.092309 6.450112 2.487366 3.777160 1.424152 2.479110 3.832993 2.934785 4.332118 4.985256 0.000000 7.304032 6.033881 4.849983 5.298013 3.779702 2.485174 2.474625 1.427077 4.993348 4.341929 2.924718 3.826335 1.407525 0.000000 4.801428 6.325858 6.450609 6.091645 2.487394 3.777133 1.424157 2.479107 2.934868 3.833000 4.985286 4.332009 2.420121 2.799806 0.000000 6.034063 7.303931 5.298341 4.849447 3.779722 2.485133 2.474629 1.427071 4.342012 4.993333 3.826331 2.924608 2.799808 2.420478 1.407527 0.000000 1.894738 6.026227 9.141839 9.509488 2.479358 7.061246 3.286346 5.742575 1.541325 3.379924 8.169384 7.576918 4.567590 5.617054 3.441460 4.749743 0.000000 6.026260 1.894741 9.510004 9.140668 2.479363 7.060977 3.286277 5.742341 3.379927 1.541325 7.576693 8.169053 3.441295 4.749504 4.567532 5.616909 4.601042 0.000000 10.069626 8.996430 1.896578 4.993265 7.021745 2.531006 5.704336 3.289597 8.157822 7.515078 1.537216 3.489045 4.699416 3.402108 5.610840 4.582853 8.436681 8.009663 0.000000 8.996134 10.069113 4.993166 1.896570 7.021367 2.531020 5.704017 3.289481 7.514667 8.157430 3.489164 1.537214 5.610664 4.582791 4.699047 3.401802 8.009488 8.436079 4.765424 0.000000 2.940248 5.738354 9.097422 8.242073 2.132640 6.383442 2.709840 5.070734 1.105025 3.371556 7.548770 6.853399 4.089286 5.059082 2.666198 3.995448 2.180323 3.953829 8.195238 6.907327 0.000000 2.983725 4.625491 10.130818 9.681139 2.111583 7.601864 3.389652 6.208048 1.104579 2.580389 8.598617 8.281705 4.567745 5.824558 3.966473 5.364970 2.169233 3.161464 9.081736 8.459342 1.770384 0.000000 5.738370 2.940270 8.243047 9.096801 2.132637 6.383482 2.709836 5.070738 3.371555 1.105026 6.853531 7.548761 2.666146 3.995414 4.089296 5.059094 3.953823 2.180326 6.907841 8.194981 4.230564 3.601007 0.000000 4.625529 2.983689 9.682157 10.130001 2.111576 7.601892 3.389649 6.208057 2.580381 1.104579 8.281808 8.598592 3.966414 5.364930 4.567786 5.824596 3.161455 2.169232 8.459848 9.081371 3.601000 2.331245 1.770385 0.000000 9.817051 8.072349 3.796241 3.827979 6.402070 2.122516 5.080190 2.709724 7.566101 6.888072 1.110332 3.344176 4.011371 2.678418 5.068420 4.093645 8.221173 7.003122 2.151804 4.022703 7.462026 8.382689 6.477298 7.950469 0.000000 10.558264 9.730890 2.944050 2.957165 7.603721 2.098386 6.200908 3.377072 8.604990 8.293665 1.102738 2.560984 5.361490 3.959992 5.822238 4.563650 9.102860 8.536604 2.168902 3.298167 8.374060 9.520675 7.922835 9.320076 1.763724 0.000000 8.072681 9.816949 3.827865 3.796254 6.402132 2.122508 5.080220 2.709755 6.888215 7.566135 3.344131 1.110335 5.068444 4.093671 4.011382 2.678426 7.003498 8.221017 4.022479 2.151790 6.477358 7.950568 7.462099 8.382809 4.203543 3.551417 0.000000 9.731193 10.558066 2.956976 2.944156 7.603746 2.098372 6.200918 3.377078 8.293736 8.604994 2.560935 1.102740 5.822277 4.563699 5.361455 3.959941 8.536986 9.102576 3.298009 2.168891 7.922775 9.320070 8.374172 9.520777 3.551400 2.260440 1.763731 0.000000 6.806185 3.964256 6.666766 7.245636 2.747428 4.628259 2.195908 3.446059 4.210409 2.601469 4.923040 5.933778 1.094587 2.143953 3.429164 3.893449 4.992622 2.939280 5.131896 6.576878 4.654531 4.744364 2.083674 3.641935 4.436532 5.967198 6.082863 6.701203 0.000000 8.316501 6.212353 4.597724 5.414614 4.628377 2.748649 3.440339 2.197993 5.939220 4.930087 2.594608 4.208558 2.141783 1.094019 3.892779 3.430011 6.575226 5.195937 2.883817 5.030840 6.071970 6.699852 4.416315 5.967915 2.097831 3.636029 4.657946 4.744141 2.411600 0.000000 3.964373 6.806229 7.246079 6.666035 2.747488 4.628211 2.195921 3.446048 2.601607 4.210463 5.933782 4.922894 3.429168 3.893446 1.094586 2.143945 2.939442 4.992659 6.577004 5.131449 2.083808 3.642071 4.654561 4.744448 6.082836 6.701137 4.436516 5.967125 4.363864 4.986851 0.000000 6.212591 8.316416 5.414757 4.597201 4.628416 2.748574 3.440352 2.197984 4.930202 5.939228 4.208503 2.594444 3.892785 3.430012 2.141795 1.094023 5.196223 6.575103 5.030774 2.883438 4.416376 5.967990 6.071997 6.699920 4.657915 4.744052 2.097804 3.635913 4.986858 4.366124 2.411599 0.000000 2.437144 6.657571 8.267702 8.895098 2.780554 6.352120 3.104890 5.118014 2.209023 3.876044 7.507875 6.771153 4.339886 5.177114 2.941878 4.081732 1.099259 5.166964 7.723539 7.304719 2.567548 3.103723 4.243883 3.876865 7.688298 8.414638 6.112364 7.687055 4.933524 6.163130 2.439813 4.435156 0.000000 2.435317 5.739922 9.487812 10.296594 2.807214 7.650650 3.774773 6.319980 2.207244 3.249452 8.643076 8.282931 4.865410 6.004265 4.212335 5.492314 1.100155 4.603823 8.750413 8.840936 3.108055 2.512100 3.679391 2.758350 8.660629 9.633751 7.725711 9.194658 5.088475 6.862402 3.894676 6.037766 1.807445 0.000000 6.657640 2.437141 8.895396 8.266498 2.780605 6.351763 3.104842 5.117712 3.876098 2.209038 6.770817 7.507467 2.941699 4.081430 4.339834 5.176937 5.167008 1.099261 7.304754 7.722926 4.243950 3.876919 2.567547 3.103734 6.111901 7.686552 7.688065 8.414240 2.439671 4.434793 4.933580 6.162974 5.560580 5.310620 0.000000 5.739951 2.435323 10.297004 9.486410 2.807194 7.650289 3.774665 6.319678 3.249432 2.207242 8.282605 8.642637 4.212140 5.492027 4.865312 6.004063 4.603810 1.100155 8.841019 8.749652 3.679365 2.758346 3.108057 2.512114 7.725251 9.194144 8.660404 9.633346 3.894506 6.037436 5.088491 6.862222 5.310567 4.710245 1.807444 0.000000 11.027892 9.328354 2.428514 5.492670 7.786289 3.476040 6.516521 4.229228 9.004478 8.129064 2.197154 4.425301 5.375165 4.123256 6.561304 5.584789 9.341433 8.516303 1.101549 5.583403 9.085986 9.876489 7.449886 9.088486 2.453042 2.549092 5.056264 4.119045 5.632571 3.367256 7.565252 6.076057 8.679220 9.596007 7.761926 9.396344 0.000000 9.337382 8.253781 2.425272 5.720780 6.277696 2.769830 5.040241 3.056561 7.445436 6.696915 2.210492 3.886864 4.026989 2.903871 5.098362 4.272167 7.642147 7.317826 1.099252 5.229361 7.602236 8.356227 6.020089 7.589197 2.621245 3.101881 4.197660 3.918405 4.398078 2.447746 6.077795 4.866541 6.950419 7.864316 6.713346 8.195475 1.814281 0.000000 9.328254 11.027502 5.492373 2.428527 7.786066 3.476036 6.516341 4.229190 8.128834 9.004230 4.425317 2.197127 6.561223 5.584782 5.374958 4.123104 8.516308 9.340976 5.583262 1.101550 7.449559 9.088167 9.085846 9.876278 5.056407 4.119067 2.453062 2.548968 7.565202 6.076130 5.632297 3.367054 7.762068 9.396433 8.678744 9.595408 6.411022 6.069999 0.000000 8.253148 9.336894 5.720829 2.425258 6.277191 2.769979 5.039835 3.056509 6.696297 7.444958 3.887187 2.210515 5.098209 4.272198 4.026473 2.903466 7.317361 7.641548 5.229545 1.099251 6.019366 7.588499 7.601910 8.355724 4.198149 3.918745 2.621163 3.101904 6.077718 4.866755 4.397418 2.447194 6.713003 8.195100 6.949889 7.863538 6.070319 5.534883 1.814266 0.000000 0.2532105 0.0884928 0.0790313 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= 250 250 250 250 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 74396 LenC2= 12524 LenP2D= 37623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 241 243 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2493.69183362675 -2493.77854414144 -0.086710514689 -2493.94396073501 -0.165416593564 -2493.95642570487 -0.012464969864 -2493.96261598391 -0.006190279042 -2493.96279613737 -0.000180153456 -2493.96285637882 -0.000060241451 -2493.96286390066 -0.000007521839 -2493.96308153549 -0.000217634828 -2493.96308200185 -0.000000466365 -2493.96308194142 0.000000060435 -2493.96308204172 -0.000000100308 -2493.96308204968 -0.000000007958 -2493.96308205013 -0.000000000451 -2493.96308205019 -0.000000000058 -2493.96308205 15 2.486911555742e+03 -1.004551754606e+04 2.988505388249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42783726e-01 2.58360980e-03 1.61985815e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 17 17 7 7 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 0.021243059 0.028104569 -0.020830346 0.021348481 -0.028266876 0.020565785 -0.008863611 0.038043413 -0.003612841 -0.008712215 -0.038107306 0.003145139 -0.008750045 -0.000061306 0.000036674 -0.010156563 -0.000162316 -0.000188841 0.032040552 0.000075231 0.000010295 -0.034070318 -0.000021010 -0.000014295 0.016142938 -0.009574345 -0.002083879 0.016409451 0.009809172 0.002239338 0.002587623 0.001144900 -0.000778091 0.002610960 -0.001364220 0.000733570 -0.014366441 -0.011375281 0.007721777 0.011000928 -0.007976128 0.006885280 -0.014178358 0.011295513 -0.007738140 0.011130451 0.008094681 -0.006874502 -0.019680453 -0.012186076 0.020249494 -0.019931986 0.012095656 -0.019993120 0.002087846 -0.032507812 0.017157856 0.001928046 0.032639918 -0.016678187 -0.007111794 0.003361877 -0.001720914 0.006318101 -0.002186916 -0.000736608 -0.007144687 -0.003320127 0.001565071 0.006418943 0.002159277 0.000833266 0.002759048 -0.009792820 0.006081003 -0.002854663 0.002639397 -0.004205729 0.002720140 0.009991684 -0.006005847 -0.002823097 -0.002681732 0.004174013 0.006762980 -0.002579604 0.001793409 -0.005509792 -0.002927218 0.001288923 0.006685629 0.002551594 -0.001759626 -0.005563870 0.002917586 -0.001302963 -0.005229326 0.000807982 0.000810453 0.002579299 -0.003066749 0.003094232 -0.005179270 -0.000808066 -0.000828817 0.002639607 0.003167641 -0.003144773 -0.003437628 -0.002617186 0.004973039 0.005793362 -0.000863965 -0.002603176 -0.003430308 0.002688286 -0.004905206 0.005786978 0.000858680 0.002647284 0.038107306 0.011699872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2493.99566332170 -2493.99568867253 -0.000025350825 -2493.99568769366 0.000000978866 -2493.99568906591 -0.000001372248 -2493.99568907866 -0.000000012749 -2493.99568908118 -0.000000002525 -2493.99568908154 -0.000000000360 -2493.99568908158 -0.000000000036 -2493.99568908164 -0.000000000062 -2493.99568908 9 2.485437928078e+03 -9.887185601720e+03 2.910034440799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.15731 0.05556 1.17430 0.81427 0.73358 0.62104 0.92531 0.87768 0.84197 0.21601 0.15752 0.05545 1.17431 0.81403 0.74376 0.55570 0.91923 0.86074 0.85501 0.08788 0.19576 0.19272 1.17431 0.81404 0.74353 0.55160 0.91756 0.85612 0.86139 0.08780 0.18893 0.20170 1.17431 0.81403 0.74376 0.55571 0.91921 0.86079 0.85499 0.08789 0.19583 0.19267 1.17431 0.81404 0.74353 0.55159 0.91758 0.85610 0.86140 0.08788 0.18878 0.20174 1.17451 0.81406 0.73781 0.76990 0.90782 0.82593 0.83986 0.25119 0.10256 0.16090 1.17451 0.81406 0.73781 0.76990 0.90767 0.82616 0.83978 0.25109 0.10272 0.16084 1.17449 0.81408 0.73625 0.77087 0.87976 0.77451 0.92274 0.21343 0.13601 0.13241 1.17449 0.81408 0.73625 0.77089 0.88027 0.77403 0.92271 0.21372 0.13573 0.13240 0.51282 0.24182 0.51389 0.23982 0.51283 0.24182 0.51389 0.23982 0.51101 0.25713 0.51025 0.21562 0.51101 0.25713 0.51025 0.21562 0.51824 0.25279 0.51909 0.25998 0.51824 0.25279 0.51909 0.25997 0.51123 0.19630 0.51091 0.22148 0.51123 0.19629 0.51091 0.22148 0.50962 0.22913 0.51039 0.20108 0.50962 0.22914 0.51039 0.20108 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 Cl Cl Cl Cl N N 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 -0.066259 -0.066260 -0.069098 -0.069092 -0.177805 -0.138466 0.473581 0.476806 -0.386770 -0.386777 -0.417147 -0.417136 -0.399141 -0.396964 -0.399185 -0.396930 -0.584529 -0.584533 -0.554532 -0.554555 0.245358 0.246293 0.245355 0.246295 0.231857 0.274133 0.231853 0.274125 0.228969 0.220931 0.228969 0.220932 0.292469 0.267612 0.292475 0.267614 0.261246 0.288529 0.261246 0.288535 0.00000 -1.54435002e-01 9.20315166e-06 1.47597761e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3925 0.0000 0.0004 0.3925 -168.9112 -160.9043 -151.4909 -0.0041 -0.0017 -5.0609 -8.4757 -0.4688 8.9446 -0.0041 -0.0017 -5.0609 32.4538 -0.4344 -0.4403 -70.6990 -0.0483 -0.2949 13.7249 -0.0373 -0.0719 89.1925 -13118.6112 -2992.7787 -2257.3110 -3.1789 -1.6073 -3.9886 471.9202 -1.8113 327.8489 -2843.2044 -2608.0448 -866.2843 132.8881 -0.6685 -1.0148 0 -2493.9956891 3.282E-9 1.65E-5 -6.3015106,-0.3485484,6.650059,-0.0030136,-0.0012469,-3.7626656 C01 [X(C14H20Cl4N2)] -0.154435 0.0000092 0.0001476 @ -0.000003406 0.000004711 0.000014694 -0.000003680 -0.000004425 -0.000015079 0.000005324 -0.000012494 0.000005648 0.000004483 0.000011686 -0.000006608 0.000018255 0.000001170 -0.000000149 0.000060639 -0.000004846 0.000003320 -0.000049178 0.000000187 -0.000000028 -0.000043915 0.000000115 0.000000599 0.000008045 0.000025298 0.000030429 0.000009374 -0.000025481 -0.000030378 -0.000025570 -0.000009052 0.000050236 -0.000031674 0.000013666 -0.000052684 0.000026905 0.000010915 -0.000004362 -0.000021058 -0.000002003 -0.000012323 0.000030029 -0.000010995 0.000004147 -0.000014186 0.000003121 0.000010283 0.000008299 -0.000027980 -0.000030889 0.000009593 0.000027258 0.000031263 -0.000008034 0.000011119 -0.000035448 -0.000008985 -0.000009380 0.000035636 -0.000001478 -0.000003477 -0.000001044 0.000004423 -0.000004218 -0.000017040 0.000000451 0.000004055 0.000001142 0.000004289 0.000003771 0.000017133 0.000016117 -0.000000164 -0.000003964 0.000007872 -0.000005627 -0.000008622 0.000012940 0.000000318 0.000003986 0.000009313 0.000004936 0.000008460 -0.000006674 -0.000009984 -0.000003384 -0.000000605 -0.000009079 0.000003592 -0.000003840 0.000010402 0.000002921 0.000004764 0.000007547 -0.000002771 -0.000005187 0.000007283 0.000006973 -0.000006495 -0.000003455 0.000014466 -0.000004805 -0.000006877 -0.000006985 -0.000006457 0.000003345 -0.000014477 -0.000001335 -0.000004864 0.000007714 0.000003632 -0.000014330 0.000009603 -0.000002272 0.000003693 -0.000008090 0.000004090 0.000014138 -0.000007920 337.9751999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,9,10,11,12,7,8,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,13.3,14.3/rA:40ClClClClNNC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8s13;s7;s8s15;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000099655 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.9751999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,9,10,11,12,7,8,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,13.3,14.3/rA:40ClClClClNNC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8s13;s7;s8s15;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-404.inp" -scrdir="/scratch/" chk=000099655-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 000099655 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 35 35 35 35 14 14 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 34.9688527 34.9688527 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 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 3 3 2 2 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 (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| 0.000171 0.000061 0.072077 0.023781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.7175453474 272 608 272 93 93 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 40 40 40 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 0 337.9751999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,9,10,11,12,7,8,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,13.3,14.3/rA:40ClClClClNNC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8s13;s7;s8s15;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.424227 0.000000 10.621253 10.597129 0.000000 10.596466 10.620179 5.439661 0.000000 4.153376 4.153377 8.162578 8.161790 0.000000 8.471043 8.470844 3.343451 3.343330 5.751275 0.000000 4.957077 4.957044 6.838021 6.837351 1.422224 4.329050 0.000000 7.226352 7.226177 4.322073 4.321716 4.336934 1.414340 2.914710 0.000000 2.813262 5.023567 9.117292 8.823393 1.469419 6.632235 2.519072 5.250392 0.000000 5.023592 2.813257 8.824244 9.116454 1.469418 6.632194 2.519050 5.250341 2.514388 0.000000 9.704652 8.751539 2.831781 3.574080 6.625455 1.466035 5.236043 2.506338 7.688430 7.265881 0.000000 8.751689 9.704397 3.574002 2.831782 6.625383 1.466023 5.235969 2.506307 7.265849 7.688331 2.514867 0.000000 6.325887 4.801317 6.092309 6.450112 2.487365 3.777160 1.424152 2.479110 3.832993 2.934785 4.332119 4.985257 0.000000 7.304032 6.033882 4.849983 5.298012 3.779703 2.485174 2.474625 1.427076 4.993349 4.341930 2.924718 3.826334 1.407526 0.000000 4.801428 6.325858 6.450609 6.091646 2.487394 3.777134 1.424157 2.479107 2.934868 3.833000 4.985287 4.332010 2.420121 2.799807 0.000000 6.034063 7.303931 5.298341 4.849447 3.779723 2.485133 2.474629 1.427071 4.342012 4.993333 3.826331 2.924609 2.799808 2.420478 1.407528 0.000000 1.894738 6.026226 9.141839 9.509488 2.479357 7.061246 3.286345 5.742575 1.541324 3.379924 8.169384 7.576919 4.567589 5.617055 3.441459 4.749744 0.000000 6.026260 1.894741 9.510004 9.140668 2.479363 7.060977 3.286277 5.742341 3.379927 1.541325 7.576694 8.169053 3.441295 4.749505 4.567532 5.616909 4.601042 0.000000 10.069625 8.996430 1.896579 4.993265 7.021745 2.531006 5.704336 3.289597 8.157822 7.515078 1.537216 3.489045 4.699416 3.402107 5.610840 4.582853 8.436681 8.009663 0.000000 8.996134 10.069113 4.993166 1.896571 7.021368 2.531019 5.704017 3.289481 7.514667 8.157430 3.489163 1.537214 5.610664 4.582790 4.699048 3.401801 8.009487 8.436080 4.765424 0.000000 2.940249 5.738354 9.097422 8.242073 2.132640 6.383442 2.709840 5.070733 1.105026 3.371556 7.548770 6.853399 4.089285 5.059082 2.666198 3.995448 2.180323 3.953829 8.195238 6.907327 0.000000 2.983725 4.625491 10.130818 9.681139 2.111583 7.601864 3.389652 6.208048 1.104579 2.580389 8.598617 8.281706 4.567745 5.824558 3.966473 5.364970 2.169232 3.161465 9.081736 8.459343 1.770384 0.000000 5.738370 2.940270 8.243047 9.096801 2.132637 6.383483 2.709836 5.070738 3.371555 1.105026 6.853532 7.548761 2.666146 3.995415 4.089296 5.059094 3.953822 2.180325 6.907842 8.194981 4.230564 3.601007 0.000000 4.625529 2.983689 9.682157 10.130001 2.111575 7.601892 3.389649 6.208056 2.580380 1.104578 8.281808 8.598592 3.966413 5.364930 4.567785 5.824595 3.161455 2.169232 8.459847 9.081370 3.601000 2.331245 1.770384 0.000000 9.817051 8.072349 3.796241 3.827979 6.402071 2.122515 5.080190 2.709724 7.566101 6.888072 1.110333 3.344176 4.011372 2.678417 5.068421 4.093645 8.221173 7.003122 2.151804 4.022703 7.462026 8.382689 6.477298 7.950469 0.000000 10.558263 9.730890 2.944050 2.957164 7.603721 2.098385 6.200908 3.377071 8.604990 8.293664 1.102737 2.560983 5.361490 3.959991 5.822238 4.563650 9.102859 8.536604 2.168902 3.298166 8.374060 9.520675 7.922835 9.320075 1.763724 0.000000 8.072681 9.816949 3.827865 3.796254 6.402132 2.122508 5.080219 2.709755 6.888215 7.566135 3.344130 1.110335 5.068444 4.093670 4.011382 2.678425 7.003497 8.221017 4.022479 2.151789 6.477358 7.950568 7.462099 8.382808 4.203543 3.551416 0.000000 9.731192 10.558065 2.956976 2.944156 7.603746 2.098371 6.200917 3.377078 8.293735 8.604993 2.560934 1.102739 5.822277 4.563698 5.361455 3.959940 8.536986 9.102576 3.298009 2.168890 7.922774 9.320070 8.374171 9.520776 3.551400 2.260439 1.763731 0.000000 6.806186 3.964256 6.666765 7.245635 2.747428 4.628260 2.195909 3.446058 4.210410 2.601469 4.923040 5.933778 1.094587 2.143954 3.429164 3.893449 4.992623 2.939281 5.131895 6.576878 4.654532 4.744365 2.083675 3.641936 4.436532 5.967198 6.082863 6.701202 0.000000 8.316500 6.212353 4.597724 5.414614 4.628377 2.748649 3.440339 2.197992 5.939220 4.930087 2.594608 4.208557 2.141783 1.094018 3.892779 3.430011 6.575225 5.195937 2.883816 5.030840 6.071969 6.699852 4.416315 5.967914 2.097831 3.636029 4.657945 4.744141 2.411599 0.000000 3.964373 6.806229 7.246080 6.666036 2.747488 4.628212 2.195921 3.446048 2.601606 4.210463 5.933783 4.922895 3.429168 3.893447 1.094586 2.143946 2.939442 4.992659 6.577005 5.131450 2.083807 3.642071 4.654560 4.744447 6.082836 6.701137 4.436516 5.967125 4.363864 4.986851 0.000000 6.212591 8.316416 5.414758 4.597201 4.628416 2.748574 3.440352 2.197984 4.930202 5.939228 4.208503 2.594444 3.892785 3.430012 2.141795 1.094023 5.196223 6.575103 5.030775 2.883438 4.416376 5.967990 6.071997 6.699920 4.657915 4.744052 2.097804 3.635913 4.986859 4.366123 2.411600 0.000000 2.437144 6.657571 8.267702 8.895097 2.780554 6.352120 3.104889 5.118014 2.209022 3.876043 7.507874 6.771153 4.339885 5.177114 2.941877 4.081732 1.099259 5.166964 7.723538 7.304719 2.567548 3.103723 4.243882 3.876864 7.688298 8.414638 6.112364 7.687055 4.933524 6.163129 2.439812 4.435155 0.000000 2.435317 5.739922 9.487812 10.296594 2.807213 7.650651 3.774773 6.319979 2.207244 3.249452 8.643075 8.282931 4.865410 6.004266 4.212335 5.492314 1.100155 4.603823 8.750412 8.840936 3.108055 2.512101 3.679391 2.758350 8.660629 9.633750 7.725711 9.194657 5.088475 6.862401 3.894676 6.037766 1.807445 0.000000 6.657640 2.437141 8.895397 8.266497 2.780606 6.351763 3.104842 5.117712 3.876098 2.209038 6.770817 7.507467 2.941699 4.081431 4.339834 5.176937 5.167008 1.099262 7.304753 7.722926 4.243950 3.876919 2.567547 3.103734 6.111900 7.686552 7.688065 8.414239 2.439672 4.434793 4.933580 6.162974 5.560580 5.310620 0.000000 5.739952 2.435323 10.297004 9.486410 2.807193 7.650290 3.774665 6.319678 3.249432 2.207242 8.282605 8.642637 4.212140 5.492028 4.865312 6.004063 4.603810 1.100155 8.841018 8.749652 3.679365 2.758347 3.108057 2.512114 7.725251 9.194144 8.660404 9.633346 3.894507 6.037435 5.088491 6.862222 5.310567 4.710246 1.807444 0.000000 11.027893 9.328355 2.428514 5.492670 7.786290 3.476040 6.516521 4.229228 9.004479 8.129065 2.197154 4.425301 5.375166 4.123256 6.561306 5.584790 9.341433 8.516303 1.101549 5.583402 9.085987 9.876490 7.449887 9.088486 2.453042 2.549092 5.056264 4.119045 5.632571 3.367257 7.565253 6.076058 8.679220 9.596007 7.761926 9.396344 0.000000 9.337382 8.253781 2.425273 5.720780 6.277696 2.769830 5.040240 3.056560 7.445436 6.696915 2.210492 3.886864 4.026990 2.903871 5.098362 4.272167 7.642146 7.317825 1.099252 5.229360 7.602236 8.356227 6.020089 7.589196 2.621245 3.101881 4.197660 3.918405 4.398078 2.447746 6.077795 4.866541 6.950419 7.864315 6.713345 8.195475 1.814282 0.000000 9.328254 11.027502 5.492373 2.428527 7.786066 3.476036 6.516341 4.229191 8.128834 9.004230 4.425316 2.197127 6.561223 5.584782 5.374959 4.123104 8.516308 9.340976 5.583263 1.101550 7.449559 9.088167 9.085846 9.876278 5.056407 4.119066 2.453062 2.548968 7.565202 6.076130 5.632297 3.367053 7.762068 9.396433 8.678743 9.595408 6.411022 6.069999 0.000000 8.253148 9.336894 5.720828 2.425258 6.277191 2.769978 5.039835 3.056509 6.696297 7.444958 3.887187 2.210515 5.098209 4.272197 4.026473 2.903466 7.317361 7.641549 5.229545 1.099251 6.019366 7.588500 7.601910 8.355723 4.198148 3.918744 2.621163 3.101903 6.077718 4.866755 4.397419 2.447194 6.713003 8.195100 6.949889 7.863538 6.070318 5.534883 1.814266 0.000000 C14H20Cl4N2 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 0 337.9751999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,9,10,11,12,7,8,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,13.3,14.3/rA:40ClClClClNNC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8s13;s7;s8s15;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2532105 0.0884928 0.0790313 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= 15576 NPrTT= 74396 LenC2= 12524 LenP2D= 37623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 244 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2493.74778743207 -2493.81717890605 -0.069391473981 -2493.96852865876 -0.151349752713 -2493.98172427481 -0.013195616049 -2493.99426558252 -0.012541307707 -2493.99537072517 -0.001105142653 -2493.99550887323 -0.000138148061 -2493.99551962372 -0.000010750487 -2493.99571105281 -0.000191429092 -2493.99571167124 -0.000000618435 -2493.99571159875 0.000000072491 -2493.99571178100 -0.000000182247 -2493.99571179056 -0.000000009559 -2493.99571179193 -0.000000001371 -2493.99571179198 -0.000000000056 -2493.99571179194 0.000000000041 -2493.99571179 16 2.485438037670e+03 -9.887185736574e+03 2.910034441764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447762. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.09D+02 1.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.32D+02 3.44D+00. 120 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.84D-01 6.50D-02. 120 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.89D-04 1.93D-03. 81 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 8.43D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 8.14D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.10D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 570 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.866 0.001 219.121 0.001 -1.523 139.668 459.248 0.005 407.564 0.000 -6.360 216.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3744S 2017-06-28T02:36:07.000+02:00 -100.69241 -100.69241 -100.69107 -100.69107 -14.03620 -14.02681 -9.96313 -9.96312 -9.96297 -9.96297 -9.95669 -9.95669 -9.95237 -9.95236 -9.95041 -9.94962 -9.91005 -9.91003 -9.90915 -9.90914 -9.17101 -9.17100 -9.16976 -9.16974 -6.99662 -6.99662 -6.99535 -6.99535 -6.98326 -6.98326 -6.98301 -6.98301 -6.98210 -6.98209 -6.98170 -6.98170 -0.88425 -0.87861 -0.78121 -0.77964 -0.77750 -0.77057 -0.76070 -0.70289 -0.69841 -0.69809 -0.67684 -0.65852 -0.63222 -0.59025 -0.58948 -0.58179 -0.55489 -0.55375 -0.52091 -0.49740 -0.47328 -0.47258 -0.45369 -0.43935 -0.43183 -0.42913 -0.42463 -0.41300 -0.40437 -0.40206 -0.38965 -0.38824 -0.37987 -0.37580 -0.37474 -0.36979 -0.36322 -0.35510 -0.35373 -0.34440 -0.34158 -0.33569 -0.33504 -0.32682 -0.30389 -0.28806 -0.26260 -0.26178 -0.26105 -0.25840 -0.25796 -0.25695 -0.25680 -0.25587 -0.23176 -0.21402 -0.15497 -0.04973 -0.04035 -0.03381 -0.03182 -0.03034 -0.01006 0.05828 0.06410 0.07487 0.08072 0.08514 0.08909 0.09103 0.09247 0.10059 0.10570 0.10806 0.10974 0.11672 0.11790 0.12120 0.13087 0.13774 0.14588 0.15139 0.15400 0.16548 0.17239 0.17357 0.17771 0.17776 0.18263 0.19693 0.20042 0.20543 0.22398 0.22669 0.23391 0.23765 0.24165 0.24777 0.25568 0.26263 0.27227 0.28140 0.28260 0.28750 0.29753 0.30236 0.31147 0.32273 0.32466 0.32924 0.32943 0.33125 0.33683 0.35992 0.36418 0.37558 0.38112 0.38535 0.38635 0.39867 0.41347 0.41911 0.42521 0.43077 0.43309 0.44091 0.44108 0.44822 0.44926 0.46429 0.47387 0.49855 0.51027 0.52280 0.53391 0.55110 0.57540 0.57738 0.59891 0.60960 0.61622 0.62287 0.65052 0.66024 0.67163 0.67676 0.68572 0.70191 0.70334 0.70889 0.70978 0.72147 0.73660 0.75585 0.76182 0.77126 0.78183 0.78671 0.82601 0.85757 0.86412 0.86818 0.88826 0.89564 0.89920 0.90816 0.91786 0.93748 0.94999 0.95531 0.97247 0.97579 1.00191 1.00900 1.03181 1.03846 1.04505 1.07796 1.09042 1.09947 1.10718 1.10787 1.12425 1.13585 1.13850 1.15631 1.16071 1.17278 1.17647 1.19007 1.20283 1.24400 1.25465 1.33017 1.40256 1.42708 1.47282 1.50178 1.52730 1.58650 5.89932 5.90067 5.90156 5.90235 5.90252 5.90499 5.90958 5.91821 5.91962 5.92067 5.93600 5.93672 8.63137 8.65313 8.66904 8.68499 22.29707 22.46922 22.47568 22.48026 22.48699 22.57125 22.57345 22.58054 22.60434 22.61209 22.61794 22.63525 22.75261 22.79371 31.53598 31.56641 217.50157 217.52643 217.54443 217.56100 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 Cl Cl Cl Cl N N 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 -0.066262 -0.066262 -0.069078 -0.069072 -0.178105 -0.138773 0.473513 0.476606 -0.386528 -0.386535 -0.416874 -0.416870 -0.399039 -0.396792 -0.399079 -0.396756 -0.584464 -0.584468 -0.554654 -0.554673 0.245273 0.246251 0.245270 0.246253 0.231793 0.274092 0.231791 0.274085 0.228930 0.220891 0.228930 0.220892 0.292454 0.267579 0.292460 0.267581 0.261265 0.288552 0.261265 0.288558 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 Cl Cl Cl Cl N N C C C C C C C C C C C C C C -0.066262 -0.066262 -0.069078 -0.069072 -0.178105 -0.138773 0.473513 0.476606 0.104996 0.104988 0.089011 0.089006 -0.170109 -0.175901 -0.170150 -0.175864 -0.024431 -0.024427 -0.004837 -0.004850 0.00000 -1.54388402e-01 1.47282726e-05 -2.22691616e-04 2.94865987e+02 1.26916843e-03 2.19121087e+02 5.19715237e-04 -1.52266571e+00 1.39668427e+02 -5.9350 -4.2204 -0.0027 0.0013 0.0014 3.8194 16.3494 23.0974 31.6206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6680 22.8016 31.6187 33.4092 38.9155 45.2503 69.9337 83.1404 89.6015 94.4800 116.2090 134.3672 140.1335 169.0978 185.7428 203.4913 221.4261 238.7147 248.0662 296.5982 340.8381 347.8216 380.6395 386.7700 415.0665 439.9314 460.0888 511.1330 516.4141 523.4100 550.1070 598.0767 603.2291 632.0836 639.3776 670.3153 685.7240 712.2765 758.2409 779.3993 786.1224 790.4388 800.1560 864.5454 869.2022 906.9270 921.4144 922.4575 942.8057 954.2633 985.7318 996.8445 1008.2185 1027.0564 1032.3013 1034.6484 1041.7452 1051.7170 1120.4225 1152.6604 1160.5470 1170.8468 1181.7516 1183.2841 1225.8699 1227.8866 1234.9827 1253.3845 1253.4384 1262.8742 1274.7283 1293.6369 1295.1290 1305.5508 1336.6656 1348.7746 1351.5452 1354.5130 1359.3911 1372.3271 1375.8906 1398.0466 1436.6046 1440.7509 1443.1073 1457.1167 1457.5473 1461.6172 1481.8911 1486.1181 1502.0376 1522.6560 1561.5447 1647.9681 2962.0564 2965.0806 3006.6889 3012.1142 3053.2354 3053.6100 3062.0013 3063.0331 3064.6349 3069.1833 3070.7748 3077.4814 3138.3681 3139.1727 3143.3800 3143.7778 3148.2660 3148.7121 3159.8652 3165.7033 13.1862 12.3817 16.6256 13.8562 10.2398 9.6650 5.8228 4.4013 3.7280 4.4118 2.8512 2.6759 3.6089 4.7065 4.5556 4.9982 6.0037 4.8109 4.4328 4.3117 2.8530 3.0054 3.4129 5.8328 3.1393 2.9027 2.2167 2.4688 2.3363 4.0506 3.1290 5.0420 4.3777 4.2165 6.9483 4.5853 5.4352 3.7784 3.9673 1.1220 1.2218 1.2118 1.7891 2.4446 1.8154 1.3488 1.7512 1.4063 2.2247 2.9907 2.8711 1.4045 1.8648 2.2254 4.9106 3.5026 1.9177 1.6309 1.4112 1.7075 1.1528 1.4022 1.5629 1.7345 2.1227 1.1580 1.2971 1.1638 1.1611 1.5373 1.3585 1.2069 1.2592 1.1999 1.3458 1.5594 1.3070 1.3747 1.4402 4.9154 1.4010 2.1887 1.7617 1.0954 1.3462 1.0903 1.0947 1.2205 1.1030 1.1380 1.0880 2.6245 6.4489 6.4130 1.0695 1.0698 1.0600 1.0610 1.0583 1.0579 1.0872 1.0584 1.0728 1.1016 1.0918 1.0914 1.0879 1.0875 1.1088 1.1080 1.1116 1.1117 1.0942 1.0949 0.0019 0.0038 0.0098 0.0091 0.0091 0.0117 0.0168 0.0179 0.0176 0.0232 0.0227 0.0285 0.0418 0.0793 0.0926 0.1219 0.1734 0.1615 0.1607 0.2235 0.1953 0.2142 0.2913 0.5141 0.3187 0.3310 0.2765 0.3800 0.3671 0.6538 0.5579 1.0626 0.9386 0.9925 1.6736 1.2139 1.5058 1.1294 1.3439 0.4016 0.4449 0.4461 0.6749 1.0766 0.8081 0.6537 0.8760 0.7050 1.1651 1.6046 1.6437 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