Gaussian 09 GINC-KIMIK2029 CBGUSER 000248615 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 406.0060999999998 0 1 AuxInfo=1/0/N:24,25,9,16,17,22,23,12,13,10,11,20,21,14,15,18,19,3,4,1,2,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:37ClClClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s10;s2s11;s12;s13;s7s14;s8s15;s3s16s18;s4s17s19;s5s7;s6s8;s22;s23;s9;s9;s16;s17;s7;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22356.inp" -scrdir="/scratch/" chk=000248615.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248615 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 22 23 24 24 24 25 25 25 14 15 20 21 22 23 18 22 30 19 23 31 10 11 26 27 12 14 13 15 13 16 17 18 19 20 28 21 29 20 21 24 25 32 33 34 35 36 37 1.7154 1.7154 1.7128 1.7128 1.2097 1.2097 1.4249 1.4224 1.0215 1.4249 1.4224 1.0215 1.5072 1.5072 1.1103 1.1103 1.4316 1.381 1.4316 1.381 1.4681 1.3856 1.3856 1.4205 1.4205 1.4058 1.0912 1.4058 1.0912 1.4072 1.4072 1.5013 1.5013 1.0987 1.1039 1.0981 1.0987 1.1039 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 22 19 19 23 10 10 10 11 11 26 9 9 12 9 9 13 10 10 13 11 11 12 1 1 10 2 2 11 12 12 20 13 13 21 7 7 14 8 8 15 3 3 16 4 4 17 5 5 7 6 6 8 22 22 22 32 32 33 23 23 23 35 35 36 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 25 25 25 22 30 30 23 31 31 11 26 27 26 27 27 12 14 14 13 15 15 13 16 16 12 17 17 10 18 18 11 19 19 20 28 28 21 29 29 14 20 20 15 21 21 16 18 18 17 19 19 7 24 24 8 25 25 32 33 34 33 34 34 35 36 37 36 37 37 123.2888 116.0007 120.0837 123.2845 116.0007 120.0815 102.5338 112.1409 112.1985 112.1993 112.1409 105.8159 110.761 129.1299 120.1074 110.7615 129.1306 120.1062 107.9718 120.7531 131.2744 107.9718 120.7537 131.2738 119.7544 120.0965 120.1491 119.7547 120.0956 120.1497 118.3661 121.4456 120.1871 118.3667 121.4447 120.1873 119.663 121.8362 118.4762 119.6688 121.8291 118.4774 118.1686 119.7052 122.1175 118.1699 119.7055 122.1159 121.7447 125.0543 113.2002 121.7451 125.0541 113.2 112.5781 109.6567 112.5744 106.8344 108.0808 106.7975 112.5739 109.6567 112.5785 106.8333 108.0802 106.7993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 30 30 18 18 30 30 23 23 31 31 19 19 31 31 11 11 26 26 27 27 10 10 26 26 27 27 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 1 1 10 10 2 2 11 11 12 12 28 28 13 13 29 29 7 7 14 14 8 8 15 15 5 5 5 7 7 7 6 6 6 8 8 8 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 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 14 20 14 20 5 24 5 24 15 21 15 21 6 25 6 25 12 14 12 14 12 14 13 15 13 15 13 15 13 16 13 16 1 18 1 18 12 17 12 17 2 19 2 19 11 17 11 17 20 28 20 28 21 29 21 29 7 20 7 20 8 21 8 21 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 17 32 33 34 32 33 34 35 36 37 35 36 37 130.1074 -51.7257 -40.8026 137.3643 -2.4363 177.8741 168.1187 -11.5709 130.0759 -51.7597 -40.7867 137.3777 -2.4065 177.8963 168.0995 -11.5978 0.0461 -179.4775 120.5984 -58.9253 -120.4654 60.011 0.043 -179.4803 -120.4689 60.0078 120.5943 -58.929 -0.1157 179.6189 179.4571 -0.8082 -0.2087 179.704 -179.6938 0.2188 -0.1137 179.621 179.4588 -0.8065 -0.2066 179.7045 -179.6913 0.2198 0.1403 -179.5563 -179.5563 0.7471 -0.0588 -179.6471 179.6053 0.0171 -0.059 -179.647 179.6052 0.0172 -0.6639 -178.8923 179.4237 1.1953 -0.6731 -178.8989 179.4161 1.1903 -177.3789 1.5426 2.2147 -178.8638 -177.386 1.5384 2.2074 -178.8682 -1.396 179.6986 176.7919 -2.1135 -1.384 179.7077 176.8015 -2.1068 122.5226 3.7339 -115.0061 -57.7999 -176.5886 64.6713 122.484 3.6993 -115.0456 -57.8305 -176.6152 64.6399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89810 LenC2= 13687 LenP2D= 41128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00521 0.00756 0.00942 0.01343 0.01383 0.01420 0.01475 0.01510 0.01539 0.01649 0.01655 0.01733 0.01771 0.01799 0.01823 0.01976 0.01981 0.02096 0.02112 0.02150 0.02151 0.02153 0.02160 0.02765 0.03181 0.03790 0.04410 0.04950 0.06843 0.07047 0.07155 0.07576 0.07619 0.08441 0.09237 0.15285 0.15717 0.15766 0.15863 0.15993 0.16000 0.16003 0.16156 0.16269 0.16693 0.17904 0.20715 0.21599 0.22593 0.23550 0.23840 0.24259 0.24965 0.24975 0.24991 0.24995 0.24997 0.24998 0.24999 0.25012 0.25015 0.25431 0.25670 0.27600 0.29744 0.30777 0.30811 0.32163 0.32245 0.32446 0.32567 0.32581 0.32903 0.33273 0.33407 0.33836 0.33892 0.33935 0.34107 0.34379 0.34501 0.34676 0.34699 0.35149 0.36780 0.38998 0.40467 0.40728 0.41617 0.41770 0.42135 0.42226 0.43410 0.44102 0.44129 0.44708 0.46087 0.46965 0.47143 0.48228 0.48823 0.50048 0.86561 1.00088 RFO step: Lambda=-1.38831965D-08. 1 2 0.00052623 0.00000027 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.45022 3.45023 3.42071 3.42071 2.37736 2.37738 2.68263 2.66629 1.93296 2.68265 2.66627 1.93295 2.87027 2.87026 2.09141 2.09141 2.69838 2.63639 2.69838 2.63638 2.78210 2.66204 2.66202 2.69280 2.69280 2.65983 2.06562 2.65983 2.06561 2.69217 2.69219 2.88099 2.88099 2.08881 2.08056 2.08689 2.08878 2.08060 2.08687 2.16596 2.04196 2.05017 2.16589 2.04199 2.05021 1.78245 1.95787 1.95835 1.95835 1.95785 1.85211 1.93320 2.27485 2.07502 1.93320 2.27487 2.07501 1.88796 2.11235 2.28277 1.88797 2.11236 2.28276 2.07925 2.07101 2.13292 2.07925 2.07100 2.13293 2.06592 2.12704 2.08988 2.06593 2.12705 2.08987 2.10452 2.13908 2.03929 2.10450 2.13910 2.03929 2.05363 2.08890 2.13961 2.05360 2.08893 2.13959 2.13894 2.15394 1.99006 2.13892 2.15384 1.99018 1.90330 1.90101 1.98002 1.88052 1.88811 1.90840 1.90317 1.90102 1.98019 1.88037 1.88817 1.90841 2.11191 -1.05681 -0.78421 2.33025 0.00468 3.12315 2.89975 -0.26497 2.11160 -1.05704 -0.78449 2.33005 0.00471 3.12345 2.89974 -0.26471 -0.00043 -3.12540 2.09977 -1.02520 -2.10028 1.05793 -0.00043 -3.12541 -2.10030 1.05790 2.09976 -1.02521 0.00111 3.12918 3.12823 -0.02688 -0.00652 3.13195 -3.13036 0.00811 0.00111 3.12919 3.12824 -0.02687 -0.00657 3.13190 -3.13041 0.00805 -0.00137 -3.12766 -3.12766 0.02924 0.00463 -3.10890 3.12925 0.01572 0.00464 -3.10888 3.12927 0.01575 0.00242 -3.11354 -3.13606 0.03116 0.00255 -3.11349 -3.13593 0.03122 -3.05444 0.03758 0.05970 -3.13146 -3.05440 0.03757 0.05975 -3.13147 -0.07914 3.11299 3.03627 -0.05478 -0.07930 3.11289 3.03619 -0.05481 1.42595 -0.62198 -2.75175 -1.69229 2.54296 0.41319 1.42156 -0.62613 -2.75605 -1.69696 2.53853 0.40862 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00006 0.00011 0.00006 -0.00002 -0.00008 -0.00003 -0.00009 0.00010 0.00006 0.00011 0.00007 -0.00002 -0.00007 -0.00003 -0.00008 -0.00012 -0.00008 -0.00007 -0.00003 -0.00001 0.00000 -0.00007 -0.00005 -0.00002 -0.00002 -0.00008 -0.00007 -0.00012 0.00000 -0.00006 0.00007 -0.00011 0.00000 -0.00006 0.00005 0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00011 -0.00006 -0.00001 0.00011 0.00011 0.00000 0.00000 -0.00006 0.00001 -0.00019 -0.00024 -0.00018 -0.00037 -0.00008 -0.00003 -0.00022 0.00016 0.00021 0.00002 0.00018 0.00017 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 0.00011 0.00000 -0.00007 0.00010 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00011 -0.00011 -0.00011 0.00009 -0.00009 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 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0.00020 0.00005 0.00014 -0.00001 0.00012 0.00005 0.00007 0.00000 -0.00014 0.00001 -0.00027 -0.00012 -0.00006 0.00001 -0.00017 -0.00009 0.00038 0.00039 0.00023 0.00043 0.00044 0.00029 0.00058 0.00057 0.00043 0.00085 0.00085 0.00070 3.45040 3.45040 3.42065 3.42065 2.37730 2.37732 2.68256 2.66640 1.93296 2.68258 2.66638 1.93295 2.87026 2.87025 2.09141 2.09141 2.69839 2.63635 2.69839 2.63635 2.78210 2.66204 2.66203 2.69280 2.69280 2.65984 2.06562 2.65984 2.06561 2.69221 2.69222 2.88097 2.88097 2.08884 2.08054 2.08688 2.08882 2.08058 2.08686 2.16607 2.04185 2.05006 2.16597 2.04190 2.05012 1.78245 1.95788 1.95834 1.95834 1.95787 1.85210 1.93321 2.27489 2.07498 1.93321 2.27490 2.07497 1.88796 2.11234 2.28279 1.88796 2.11235 2.28278 2.07921 2.07097 2.13301 2.07921 2.07096 2.13301 2.06597 2.12701 2.08986 2.06597 2.12702 2.08985 2.10450 2.13913 2.03925 2.10450 2.13913 2.03925 2.05361 2.08894 2.13957 2.05360 2.08896 2.13956 2.13896 2.15400 1.98998 2.13893 2.15391 1.99009 1.90319 1.90112 1.98002 1.88051 1.88805 1.90846 1.90307 1.90111 1.98020 1.88038 1.88811 1.90847 2.11249 -1.05637 -0.78306 2.33127 0.00452 3.12294 2.89900 -0.26577 2.11224 -1.05651 -0.78337 2.33106 0.00469 3.12316 2.89924 -0.26548 -0.00045 -3.12542 2.09974 -1.02522 -2.10032 1.05791 -0.00046 -3.12542 -2.10034 1.05788 2.09974 -1.02523 0.00117 3.12916 3.12829 -0.02691 -0.00654 3.13190 -3.13037 0.00807 0.00117 3.12918 3.12829 -0.02689 -0.00658 3.13186 -3.13042 0.00803 -0.00144 -3.12765 -3.12763 0.02934 0.00466 -3.10881 3.12917 0.01571 0.00466 -3.10882 3.12919 0.01572 0.00237 -3.11347 -3.13608 0.03127 0.00251 -3.11342 -3.13595 0.03130 -3.05425 0.03763 0.05983 -3.13148 -3.05428 0.03762 0.05982 -3.13147 -0.07928 3.11300 3.03600 -0.05490 -0.07937 3.11290 3.03602 -0.05490 1.42633 -0.62159 -2.75152 -1.69186 2.54341 0.41348 1.42213 -0.62556 -2.75562 -1.69611 2.53938 0.40932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002717 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.139037e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 22 23 24 24 24 25 25 25 14 15 20 21 22 23 18 22 30 19 23 31 10 11 26 27 12 14 13 15 13 16 17 18 19 20 28 21 29 20 21 24 25 32 33 34 35 36 37 1.8258 1.8258 1.8102 1.8102 1.258 1.2581 1.4196 1.4109 1.0229 1.4196 1.4109 1.0229 1.5189 1.5189 1.1067 1.1067 1.4279 1.3951 1.4279 1.3951 1.4722 1.4087 1.4087 1.425 1.425 1.4075 1.0931 1.4075 1.0931 1.4246 1.4246 1.5246 1.5246 1.1054 1.101 1.1043 1.1053 1.101 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 22 19 19 23 10 10 10 11 11 26 9 9 12 9 9 13 10 10 13 11 11 12 1 1 10 2 2 11 12 12 20 13 13 21 7 7 14 8 8 15 3 3 16 4 4 17 5 5 7 6 6 8 22 22 22 32 32 33 23 23 23 35 35 36 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 25 25 25 22 30 30 23 31 31 11 26 27 26 27 27 12 14 14 13 15 15 13 16 16 12 17 17 10 18 18 11 19 19 20 28 28 21 29 29 14 20 20 15 21 21 16 18 18 17 19 19 7 24 24 8 25 25 32 33 34 33 34 34 35 36 37 36 37 37 124.1005 116.9958 117.4659 124.0962 116.9974 117.4682 102.1268 112.1778 112.2053 112.205 112.1768 106.1182 110.7642 130.3396 118.8898 110.7642 130.3402 118.8891 108.1723 121.029 130.7931 108.1724 121.0295 130.7925 119.1324 118.66 122.2075 119.1322 118.6595 122.2081 118.3684 121.8706 119.7415 118.3688 121.871 119.7408 120.5799 122.56 116.8429 120.579 122.5612 116.8427 117.6642 119.685 122.5904 117.6626 119.6871 122.5897 122.5521 123.4117 114.0221 122.5511 123.4061 114.0291 109.051 108.92 113.4466 107.7457 108.1806 109.3434 109.0433 108.9206 113.4568 107.7375 108.1841 109.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 30 30 18 18 30 30 23 23 31 31 19 19 31 31 11 11 26 26 27 27 10 10 26 26 27 27 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 1 1 10 10 2 2 11 11 12 12 28 28 13 13 29 29 7 7 14 14 8 8 15 15 5 5 5 7 7 7 6 6 6 8 8 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 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 14 20 14 20 5 24 5 24 15 21 15 21 6 25 6 25 12 14 12 14 12 14 13 15 13 15 13 15 13 16 13 16 1 18 1 18 12 17 12 17 2 19 2 19 11 17 11 17 20 28 20 28 21 29 21 29 7 20 7 20 8 21 8 21 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 17 32 33 34 32 33 34 35 36 37 35 36 121.0038 -60.5507 -44.9318 133.5137 0.2684 178.9433 166.1432 -15.1818 120.9859 -60.5641 -44.9478 133.5022 0.2698 178.9605 166.1427 -15.1667 -0.0247 -179.0724 120.308 -58.7397 -120.3373 60.6149 -0.0249 -179.0729 -120.3386 60.6134 120.3077 -58.7404 0.0636 179.289 179.2346 -1.5401 -0.3736 179.4475 -179.3566 0.4645 0.0638 179.2894 179.2351 -1.5393 -0.3762 179.4448 -179.3595 0.4615 -0.0783 -179.2018 -179.2015 1.6751 0.265 -178.1269 179.2928 0.9008 0.2661 -178.1259 179.2942 0.9022 0.1387 -178.3929 -179.6832 1.7852 0.1462 -178.3896 -179.6756 1.7886 -175.0067 2.1531 3.4205 -179.4197 -175.004 2.1525 3.4233 -179.4202 -4.5345 178.3611 173.9656 -3.1389 -4.5438 178.3552 173.9606 -3.1404 81.701 -35.6369 -157.6639 -96.961 145.7011 23.6742 81.4492 -35.8748 -157.9099 -97.2287 145.4473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.0060999999998 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11.100243 2.567118 12.498041 5.605620 5.418908 5.419300 7.572317 0.000000 8.560048 2.800056 10.176953 3.913830 10.913249 3.220045 10.184671 1.022872 5.313919 6.447959 4.103224 6.211864 4.813967 7.807726 2.749380 7.417154 4.504924 8.836482 2.092810 8.621478 3.287112 11.100603 2.090063 12.498369 2.567261 5.419049 5.605724 7.572354 5.419286 10.534832 0.000000 5.723692 11.420026 4.259454 12.194785 2.919634 13.440907 3.021443 12.741825 8.127009 6.754548 9.081935 7.073310 8.543832 5.485435 10.475400 6.256915 9.529107 4.321778 11.340631 4.854918 10.866953 2.155500 13.675001 1.105351 15.111005 8.342788 8.422608 6.834627 9.389563 3.147468 13.128088 0.000000 5.406032 11.218507 5.173406 12.435045 2.652678 13.743314 3.315837 12.750890 8.008621 6.775928 9.072357 7.282108 8.701105 5.482976 10.431032 6.675957 9.771952 4.579070 11.387171 5.353767 11.038820 2.150568 13.815902 1.100983 15.179301 7.984656 8.380013 7.369220 9.745658 3.487193 13.006264 1.782082 0.000000 4.496163 10.586806 5.039824 12.180427 3.340001 13.111066 2.595938 12.283299 7.360516 6.174722 8.532688 6.840621 8.270549 4.792652 9.894284 6.358049 9.435874 4.005717 10.930069 5.006688 10.677838 2.209894 13.260186 1.104336 14.642826 7.466248 7.515116 7.160118 9.502418 2.252449 12.580253 1.789719 1.799215 0.000000 11.421688 5.725705 12.195806 4.260583 13.443444 2.917818 12.743225 3.023492 8.128727 9.083484 6.756236 8.545210 7.074737 10.476935 5.487271 9.530306 6.258163 11.342027 4.323523 10.868174 4.856293 13.676963 2.155391 15.112775 1.105337 8.424968 8.343934 9.390576 6.835648 13.129176 3.150614 15.617966 15.691923 15.247630 0.000000 11.215758 5.402635 12.434595 5.175609 13.742545 2.653608 12.749115 3.314910 8.006177 9.070461 6.774086 8.699995 7.281186 10.429001 5.480966 9.771320 6.676024 11.385582 4.578187 11.037866 5.354077 13.814541 2.150593 15.177601 1.101007 8.377382 7.981665 9.745618 7.369895 13.004054 3.485581 15.688396 15.827711 15.189609 1.781996 0.000000 10.587487 4.497251 12.180095 5.038139 13.111129 3.340568 12.283476 2.595334 7.361018 8.532918 6.174883 8.270378 6.840325 9.894596 4.792881 9.435513 6.357282 10.930160 4.005286 10.677632 5.005742 13.260331 2.210008 14.643062 1.104322 7.515496 7.467245 9.501797 7.159102 12.580590 2.251612 15.246177 15.191624 14.682745 1.789736 1.799229 0.000000 0.3530314 0.0724165 0.0619704 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= 279 279 279 279 279 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89810 LenC2= 13596 LenP2D= 40751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 278 278 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2753.16878684681 -2752.97501800207 0.193768844745 -2753.50957463808 -0.534556636013 -2753.48958742788 0.019987210200 -2753.67538141230 -0.185793984415 -2753.69682339920 -0.021441986906 -2753.69827918925 -0.001455790050 -2753.69860857665 -0.000329387394 -2753.69862006452 -0.000011487877 -2753.69878701098 -0.000166946458 -2753.69879883667 -0.000011825693 -2753.69879371568 0.000005120999 -2753.69879984297 -0.000006127299 -2753.69879998882 -0.000000145847 -2753.69879999081 -0.000000001991 -2753.69879999098 -0.000000000167 -2753.69879999092 0.000000000060 -2753.69879999091 0.000000000011 -2753.69879999 18 2.745695960656e+03 -1.188285905239e+04 3.693354713898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 939524096 MDV= 939331475 LenX= 939331475 LenY= 939237398 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. -3.41554596e-04 1.77913351e+00 5.93826666e-03 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 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016231704 0.047706116 -0.001439143 -0.016251538 0.047682984 0.001760997 0.023937547 -0.040111323 -0.012130832 -0.023927982 -0.040207761 0.011855176 -0.009645305 -0.040695842 0.056493192 0.009671033 -0.040298665 -0.056774454 -0.005189960 -0.004259399 0.000585763 0.005200679 -0.004235906 -0.000638277 -0.000003992 0.008322161 0.000025645 -0.010109132 -0.006767668 0.000307650 0.010098984 -0.006752622 -0.000356553 -0.007797088 0.014811673 0.001397911 0.007786698 0.014818658 -0.001293339 -0.008536583 -0.039089686 -0.000027543 0.008565600 -0.039071175 -0.000236144 0.002992884 -0.008758610 0.001009499 -0.002981828 -0.008754926 -0.001070708 0.012040558 0.009081142 -0.000686101 -0.012061020 0.009037549 0.000761884 -0.023152996 0.016774909 0.005334153 0.023162835 0.016835278 -0.005221044 0.002236681 0.045028045 -0.048164668 -0.002263504 0.044688429 0.048484025 0.019144667 -0.001702069 0.000375925 -0.019144050 -0.001714854 -0.000385105 -0.000253184 -0.000601512 -0.001352334 0.000251838 -0.000612365 0.001350601 0.000951859 -0.001983444 -0.000552432 -0.000952452 -0.001985614 0.000537166 0.004007772 0.000887528 0.000626975 -0.004009542 0.000891166 -0.000612884 -0.001710383 0.000114967 -0.004800475 -0.003051348 -0.000086873 0.000587102 -0.001890801 0.005501646 -0.000178778 0.001709563 0.000080747 0.004795646 0.003051587 -0.000081215 -0.000586889 0.001890199 0.005508531 0.000218390 0.056774454 0.017958486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2753.73171301833 -2753.73172551044 -0.000012492106 -2753.73172473674 0.000000773702 -2753.73172559895 -0.000000862211 -2753.73172560483 -0.000000005882 -2753.73172560586 -0.000000001028 -2753.73172560592 -0.000000000065 -2753.73172560595 -0.000000000033 -2753.73172561 8 2.744214586197e+03 -1.178433326895e+04 3.644730035907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 939524096 MDV= 939331475 LenX= 939331475 LenY= 939237398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731746 -100.731743 -100.714589 -100.714587 -18.745105 -18.745088 -14.051921 -14.051916 -10.017423 -10.017421 -9.994071 -9.994060 -9.990148 -9.990137 -9.989150 -9.989144 -9.950464 -9.950454 -9.949388 -9.949222 -9.941091 -9.940093 -9.940082 -9.911928 -9.911925 -9.210589 -9.210573 -9.193554 -9.193548 -7.036275 -7.036272 -7.022718 -7.022714 -7.022271 -7.022268 -7.019703 -7.019701 -7.005463 -7.005462 -7.004908 -7.004906 -0.961856 -0.961847 -0.884287 -0.882649 -0.847902 -0.824543 -0.810361 -0.809037 -0.797878 -0.761407 -0.739570 -0.718322 -0.705027 -0.684568 -0.682414 -0.661203 -0.645803 -0.611915 -0.576970 -0.575769 -0.554537 -0.537896 -0.533597 -0.512123 -0.500360 -0.491147 -0.465641 -0.442160 -0.437323 -0.434607 -0.432059 -0.424323 -0.422093 -0.409901 -0.407511 -0.406151 -0.400761 -0.392044 -0.379482 -0.373296 -0.373162 -0.365765 -0.365590 -0.352683 -0.352262 -0.347731 -0.343757 -0.334467 -0.331662 -0.328345 -0.325869 -0.315055 -0.299293 -0.297293 -0.283813 -0.277816 -0.277061 -0.270700 -0.261578 -0.237753 -0.235999 -0.233524 -0.215661 -0.213458 -0.210541 -0.098420 -0.073874 -0.060583 -0.056328 -0.051597 -0.048574 -0.032907 -0.019877 -0.010522 -0.004769 0.038740 0.046812 0.054462 0.082674 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6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97489 1.00966 1.09088 0.92426 1.80133 1.78367 1.80232 0.22725 0.22882 0.22772 0.90699 0.68005 0.91370 0.91197 0.60411 0.96960 0.74384 1.22401 0.97489 1.00966 1.09088 0.92426 1.80132 1.78369 1.80231 0.22725 0.22881 0.22772 0.90689 0.68025 0.91360 0.91182 0.60439 0.96947 0.74384 1.22400 0.97498 1.00950 1.09282 0.92715 1.79551 1.79001 1.80178 0.22764 0.22828 0.22762 0.83365 0.76174 0.90836 0.80220 0.70632 0.94897 0.74384 1.22400 0.97498 1.00950 1.09282 0.92715 1.79552 1.78996 1.80181 0.22764 0.22828 0.22761 0.83385 0.76107 0.90883 0.80247 0.70535 0.94968 1.13253 0.85916 0.97679 0.85746 1.30997 1.02710 1.03785 0.42687 0.32156 0.26778 1.13253 0.85916 0.97678 0.85745 1.30990 1.02697 1.03806 0.42682 0.32248 0.26690 1.15915 0.83111 0.82123 0.74322 0.94927 1.10492 1.06388 0.12017 0.38262 0.29936 1.15915 0.83111 0.82124 0.74319 0.94923 1.10617 1.06264 0.12029 0.38466 0.29734 1.17420 0.81414 0.72238 0.67780 0.84226 0.91732 0.94581 0.18439 0.14632 0.26354 1.17433 0.81372 0.75136 0.38015 0.90827 0.90583 0.79049 -0.19649 -0.14846 0.18853 1.17433 0.81372 0.75136 0.38014 0.90828 0.90583 0.79048 -0.19659 -0.14820 0.18838 1.17433 0.81371 0.75348 0.46428 0.90639 0.91742 0.79167 -0.05338 -0.21460 0.21433 1.17433 0.81371 0.75348 0.46427 0.90637 0.91750 0.79161 -0.05338 -0.21444 0.21416 1.17443 0.81373 0.72732 0.86799 0.94024 0.75497 0.85617 0.23635 0.00703 0.27090 1.17443 0.81373 0.72732 0.86797 0.94016 0.75503 0.85617 0.23622 0.00707 0.27093 1.17431 0.81398 0.74650 0.55096 0.89501 0.95455 0.78602 0.12011 0.17124 0.22109 1.17431 0.81398 0.74650 0.55096 0.89502 0.95459 0.78597 0.12018 0.17111 0.22116 1.17430 0.81402 0.75502 0.27756 0.83203 0.90892 0.84758 -0.08800 -0.46355 0.17589 1.17430 0.81402 0.75502 0.27764 0.83200 0.90893 0.84760 -0.08792 -0.46419 0.17650 1.17446 0.81381 0.73953 0.74035 0.87661 0.82701 0.83428 0.12143 -0.03758 0.24215 1.17446 0.81381 0.73953 0.74038 0.87673 0.82665 0.83452 0.12149 -0.03800 0.24249 1.17461 0.81416 0.79673 0.24909 0.88461 0.76874 0.80294 0.08402 0.11391 0.08900 1.17461 0.81416 0.79673 0.24906 0.88466 0.76793 0.80369 0.08399 0.11456 0.08833 1.17419 0.81432 0.72656 0.71296 0.87686 0.92281 0.93970 0.16149 0.20668 0.23451 1.17419 0.81432 0.72657 0.71292 0.87683 0.92304 0.93949 0.16145 0.20721 0.23398 0.50204 0.21975 0.50204 0.21975 0.51018 0.21831 0.51018 0.21830 0.49013 0.19744 0.49013 0.19744 0.50235 0.23880 0.50408 0.23523 0.50981 0.27446 0.50235 0.23875 0.50407 0.23529 0.50984 0.27446 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.025063 -0.025057 -0.004361 -0.004373 -0.217068 -0.217066 -0.474930 -0.475014 -0.688160 0.432277 0.432274 0.232365 0.232393 -0.649112 -0.649028 -0.433759 -0.433772 0.766232 0.766105 -0.332054 -0.332052 0.222191 0.222277 -0.770067 -0.769991 0.278207 0.278206 0.271512 0.271513 0.312426 0.312430 0.258853 0.260695 0.215732 0.258899 0.260644 0.215697 0.00000 -6.59878615e-04 1.59728400e+00 4.68967441e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 4.0599 0.0119 4.0599 -153.3818 -170.8292 -177.8813 0.1048 -32.1730 0.0086 13.9823 -3.4651 -10.5172 0.1048 -32.1730 0.0086 -0.1215 -14.1141 0.3698 0.0798 152.8743 0.4900 0.1432 15.5140 -0.0654 9.7506 -14496.4558 -3049.0917 -514.2031 0.6605 -652.1010 -2.9412 -3.6423 302.8708 -3.9001 -3416.2163 -3074.9373 -608.4948 -1.4028 80.3190 -1.3163 0 -2753.7317256 7.356E-9 1.021E-5 10.3954725,-2.5761981,-7.8192744,0.0778885,-23.919871,0.0063572 C01 [X(C17H12Cl4N2O2)] -0.0006599 1.597284 0.0046897 @ 0.000002949 0.000010720 -0.000001290 -0.000002218 0.000009518 0.000000983 -0.000008388 0.000003436 -0.000003668 0.000000849 0.000006385 -0.000003174 0.000005661 0.000017041 -0.000017381 -0.000003260 0.000006229 0.000024236 -0.000019919 -0.000007634 -0.000006028 0.000015721 -0.000012957 0.000009835 0.000000043 -0.000001229 0.000000299 0.000005420 0.000012393 -0.000000329 -0.000003676 0.000011949 -0.000000086 0.000000971 -0.000004478 0.000002089 -0.000000627 -0.000002960 -0.000002529 -0.000017007 -0.000020780 -0.000007605 0.000015234 -0.000020032 0.000003916 0.000001324 0.000001211 -0.000000933 -0.000001788 0.000000168 0.000001163 0.000023234 0.000006506 -0.000004329 -0.000019984 0.000005371 0.000004498 0.000003488 -0.000007359 0.000002735 -0.000001069 -0.000001618 0.000001712 0.000014046 -0.000020280 0.000013111 -0.000009207 -0.000006287 -0.000022972 -0.000014621 0.000033518 0.000020643 0.000013228 0.000030199 -0.000020262 -0.000001219 -0.000000595 0.000000276 0.000000926 -0.000000866 -0.000000427 0.000000501 0.000000836 0.000000144 -0.000000188 0.000000814 -0.000000182 -0.000005955 0.000006663 0.000008606 0.000004720 0.000004032 -0.000005871 0.000000777 -0.000013383 -0.000006974 0.000005582 -0.000005705 -0.000009527 0.000001380 -0.000009769 -0.000004592 -0.000001342 -0.000012886 0.000009743 -0.000004308 -0.000008204 0.000009508 -0.000001277 -0.000009965 0.000004662 406.0060999999998 AuxInfo=1/0/N:24,25,9,16,17,22,23,12,13,10,11,20,21,14,15,18,19,3,4,1,2,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:37ClClClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s10;s2s11;s12;s13;s7s14;s8s15;s3s16s18;s4s17s19;s5s7;s6s8;s22;s23;s9;s9;s16;s17;s7;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000248615 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H12Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.0060999999998 0 1 AuxInfo=1/0/N:24,25,9,16,17,22,23,12,13,10,11,20,21,14,15,18,19,3,4,1,2,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:37ClClClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s10;s2s11;s12;s13;s7s14;s8s15;s3s16s18;s4s17s19;s5s7;s6s8;s22;s23;s9;s9;s16;s17;s7;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24075.inp" -scrdir="/scratch/" chk=000248615-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 000248615 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000054 0.000017 0.033861 0.007001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.890459e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2641.6570045031 306 696 306 106 106 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 37 37 37 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 0 406.0060999999998 AuxInfo=1/0/N:24,25,9,16,17,22,23,12,13,10,11,20,21,14,15,18,19,3,4,1,2,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:37ClClClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s10;s2s11;s12;s13;s7s14;s8s15;s3s16s18;s4s17s19;s5s7;s6s8;s22;s23;s9;s9;s16;s17;s7;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257687 0.000000 5.596390 9.153290 0.000000 9.153268 5.596416 8.396215 0.000000 4.712160 9.503289 3.166115 9.972959 0.000000 9.502786 4.711817 9.972717 3.166682 11.581439 0.000000 3.046615 8.409789 3.109822 9.591269 2.341708 10.597527 0.000000 8.409778 3.046588 9.591311 3.109920 10.598004 2.341695 9.818755 0.000000 3.296274 3.296281 6.119585 6.119582 6.331202 6.330755 5.114787 5.114784 0.000000 2.785658 4.748189 4.620127 6.416077 4.969770 7.092646 3.758832 6.109691 1.518881 0.000000 4.748179 2.785657 6.416100 4.620132 7.093065 4.969417 6.109690 3.758834 1.518877 2.362896 0.000000 4.115528 5.113689 4.071450 5.378235 5.114282 6.489590 4.264314 5.713072 2.425647 1.427921 2.348974 0.000000 5.113685 4.115523 5.378271 4.071428 6.489915 5.114017 5.713068 4.264317 2.425645 2.348972 1.427921 1.472225 0.000000 1.825779 5.939240 4.105451 7.723835 3.973512 8.440950 2.470625 7.498129 2.645126 1.395116 3.742605 2.431089 3.663985 0.000000 5.939233 1.825781 7.723856 4.105468 8.441394 3.973213 7.498127 2.470621 2.645127 3.742604 1.395113 3.663980 2.431078 5.104338 0.000000 4.654079 6.510638 2.761102 5.951753 4.364700 7.405452 3.789188 6.847058 3.761970 2.469231 3.731648 1.408689 2.619492 2.828303 4.990804 0.000000 6.510628 4.654073 5.951794 2.761078 7.405725 4.364622 6.847044 3.789206 3.761963 3.731638 2.469231 2.619480 1.408682 4.990801 2.828294 3.313031 0.000000 2.803494 7.207412 2.803660 8.181577 2.886039 9.213970 1.419587 8.437498 3.928286 2.469015 4.768961 2.844837 4.297115 1.424968 6.163787 2.484118 5.432244 0.000000 7.207408 2.803490 8.181611 2.803695 9.214390 2.885933 8.437496 1.419596 3.928289 4.768962 2.469019 4.297112 2.844832 6.163791 1.424968 5.432250 2.484117 7.045335 0.000000 4.113445 7.405966 1.810163 7.358181 3.198532 8.702719 2.494325 8.107665 4.317501 2.813557 4.715906 2.418615 3.843715 2.427645 6.069026 1.407523 4.697341 1.424637 6.688359 0.000000 7.405965 4.113449 7.358220 1.810163 8.703059 3.198579 8.107658 2.494354 4.317507 4.715907 2.813568 3.843710 2.418614 6.069032 2.427649 4.697343 1.407522 6.688359 1.424646 6.062094 0.000000 4.069496 9.445758 3.290871 10.356821 1.258046 11.656020 1.410940 10.769659 6.177909 4.819735 7.114290 5.188239 6.631869 3.600571 8.496433 4.536977 7.675691 2.500375 9.381150 3.208096 8.968846 0.000000 9.445505 4.069290 10.356732 3.291217 11.656296 1.258054 10.769430 1.410931 6.177685 7.114088 4.819560 6.631718 5.188116 8.496220 3.600411 7.675573 4.536955 9.380951 2.500325 8.968690 3.208141 11.781996 0.000000 4.860438 10.693018 4.415673 11.846247 2.453406 13.033286 2.462999 12.181742 7.426979 6.135109 8.476562 6.617842 8.069340 4.816002 9.856804 5.976954 9.145675 3.819505 10.801972 4.603388 10.434579 1.524555 13.180137 0.000000 10.692801 4.860226 11.846256 4.416155 13.033769 2.453349 12.181595 2.463089 7.426814 8.476436 6.135017 8.069288 6.617826 9.856659 4.815920 9.145665 5.977056 10.801857 3.819558 10.434522 4.603554 13.180281 1.524556 14.577755 0.000000 3.263051 3.282282 6.702066 6.654081 6.411090 6.951242 5.404022 5.420921 1.106727 2.191102 2.191436 3.190884 3.191346 3.018959 3.029558 4.460346 4.454902 4.349880 4.360789 4.898622 4.890324 6.323198 6.614223 7.535117 7.731941 0.000000 3.282316 3.263077 6.654082 6.702056 6.951630 6.410500 5.420903 5.403968 1.106725 2.191442 2.191085 3.191342 3.190868 3.029568 3.018950 4.454902 4.460324 4.360783 4.349857 4.890310 4.898606 6.614401 6.322864 7.732023 7.534771 1.769114 0.000000 5.746862 7.048076 2.866823 5.529710 4.952460 7.281055 4.661256 6.917501 4.616843 3.469591 4.281053 2.192090 2.953608 3.921120 5.381262 1.093076 3.164697 3.464485 5.545283 2.168509 4.565262 5.263376 7.639323 6.684229 9.114172 5.338397 5.323813 0.000000 7.048067 5.746854 5.529762 2.866771 7.281242 4.952464 6.917485 4.661273 4.616837 4.281043 3.469590 2.953597 2.192087 5.381261 3.921109 3.164697 1.093074 5.545280 3.464480 4.565264 2.168498 7.639398 5.263394 9.114130 6.684380 5.323814 5.338377 2.663178 0.000000 2.799941 8.559928 3.913873 10.176866 3.220041 10.912640 1.022878 10.184556 5.313796 4.103128 6.447854 4.813916 6.211796 2.749286 7.807614 4.504915 7.417091 2.092789 8.836384 3.287125 8.621405 2.090052 11.100243 2.567118 12.498042 5.605620 5.418908 5.419300 7.572318 0.000000 8.560048 2.800055 10.176953 3.913831 10.913249 3.220045 10.184671 1.022873 5.313919 6.447959 4.103224 6.211865 4.813967 7.807726 2.749380 7.417154 4.504924 8.836482 2.092810 8.621478 3.287112 11.100603 2.090063 12.498368 2.567260 5.419049 5.605724 7.572354 5.419285 10.534832 0.000000 5.723691 11.420025 4.259454 12.194784 2.919633 13.440907 3.021442 12.741824 8.127009 6.754548 9.081935 7.073310 8.543832 5.485435 10.475400 6.256915 9.529107 4.321778 11.340631 4.854918 10.866953 2.155500 13.675001 1.105351 15.111005 8.342788 8.422608 6.834627 9.389563 3.147467 13.128088 0.000000 5.406031 11.218507 5.173406 12.435045 2.652678 13.743315 3.315837 12.750890 8.008621 6.775929 9.072358 7.282108 8.701106 5.482977 10.431032 6.675958 9.771952 4.579071 11.387172 5.353767 11.038821 2.150568 13.815903 1.100984 15.179301 7.984657 8.380013 7.369221 9.745659 3.487193 13.006265 1.782082 0.000000 4.496162 10.586806 5.039823 12.180427 3.340000 13.111066 2.595937 12.283299 7.360515 6.174722 8.532688 6.840620 8.270549 4.792652 9.894283 6.358049 9.435874 4.005716 10.930069 5.006688 10.677837 2.209894 13.260185 1.104336 14.642826 7.466248 7.515116 7.160117 9.502418 2.252448 12.580253 1.789718 1.799215 0.000000 11.421689 5.725705 12.195806 4.260583 13.443444 2.917818 12.743224 3.023492 8.128727 9.083484 6.756235 8.545210 7.074737 10.476935 5.487271 9.530306 6.258163 11.342027 4.323523 10.868174 4.856294 13.676964 2.155391 15.112775 1.105337 8.424967 8.343935 9.390576 6.835648 13.129176 3.150613 15.617966 15.691924 15.247630 0.000000 11.215758 5.402635 12.434594 5.175609 13.742545 2.653607 12.749115 3.314910 8.006177 9.070460 6.774086 8.699995 7.281185 10.429000 5.480966 9.771319 6.676023 11.385582 4.578186 11.037865 5.354077 13.814541 2.150592 15.177601 1.101007 8.377382 7.981664 9.745617 7.369894 13.004054 3.485581 15.688396 15.827711 15.189608 1.781996 0.000000 10.587487 4.497251 12.180095 5.038138 13.111129 3.340568 12.283476 2.595334 7.361018 8.532917 6.174883 8.270378 6.840325 9.894595 4.792881 9.435512 6.357282 10.930160 4.005285 10.677632 5.005742 13.260330 2.210008 14.643062 1.104322 7.515496 7.467245 9.501796 7.159101 12.580590 2.251612 15.246177 15.191624 14.682745 1.789736 1.799229 0.000000 C17H12Cl4N2O2 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 0 406.0060999999998 AuxInfo=1/0/N:24,25,9,16,17,22,23,12,13,10,11,20,21,14,15,18,19,3,4,1,2,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:37ClClClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11s12;s1s10;s2s11;s12;s13;s7s14;s8s15;s3s16s18;s4s17s19;s5s7;s6s8;s22;s23;s9;s9;s16;s17;s7;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530314 0.0724165 0.0619704 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89810 LenC2= 13596 LenP2D= 40751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 277 278 278 278 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2753.22535789738 -2751.89198880350 1.333369093885 -2752.97368196996 -1.081693166459 -2753.63492691189 -0.661244941936 -2753.67398821765 -0.039061305755 -2753.72331704875 -0.049328831105 -2753.72965812168 -0.006341072924 -2753.73116507410 -0.001506952422 -2753.73142157669 -0.000256502595 -2753.73144273044 -0.000021153745 -2753.73145378169 -0.000011051248 -2753.73169656956 -0.000242787871 -2753.73170666973 -0.000010100177 -2753.73170366949 0.000003000241 -2753.73170746891 -0.000003799416 -2753.73170756767 -0.000000098766 -2753.73170757289 -0.000000005211 -2753.73170757332 -0.000000000437 -2753.73170757342 -0.000000000100 -2753.73170757341 0.000000000008 -2753.73170757 20 2.744214616602e+03 -1.178433334569e+04 3.644730017015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303700 IEndB= 303700 NGot= 939524096 MDV= 939330979 LenX= 939330979 LenY= 939236902 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523416 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= 640000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 9.59D+02 2.04D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.62D+02 2.50D+00. 111 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.09D+00 1.07D-01. 111 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.58D-03 2.95D-03. 101 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 5.32D-07 5.85D-05. 24 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 6.93D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.24D-14 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.835 0.001 258.783 -5.794 0.003 126.575 681.113 0.004 550.861 -19.898 0.009 238.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4898.900S 2018-01-27T08:42:43.000+01:00 -100.73175 -100.73174 -100.71459 -100.71459 -18.74510 -18.74509 -14.05192 -14.05192 -10.01742 -10.01742 -9.99408 -9.99407 -9.99015 -9.99014 -9.98915 -9.98915 -9.95047 -9.95046 -9.94939 -9.94922 -9.94109 -9.94010 -9.94008 -9.91193 -9.91192 -9.21059 -9.21057 -9.19356 -9.19355 -7.03627 -7.03627 -7.02272 -7.02271 -7.02227 -7.02227 -7.01970 -7.01970 -7.00546 -7.00546 -7.00491 -7.00491 -0.96186 -0.96185 -0.88429 -0.88265 -0.84790 -0.82454 -0.81036 -0.80904 -0.79788 -0.76141 -0.73957 -0.71832 -0.70503 -0.68457 -0.68241 -0.66120 -0.64580 -0.61192 -0.57697 -0.57577 -0.55454 -0.53790 -0.53360 -0.51212 -0.50036 -0.49115 -0.46564 -0.44216 -0.43732 -0.43461 -0.43206 -0.42432 -0.42209 -0.40990 -0.40751 -0.40615 -0.40076 -0.39204 -0.37948 -0.37330 -0.37316 -0.36576 -0.36559 -0.35268 -0.35226 -0.34773 -0.34376 -0.33447 -0.33166 -0.32834 -0.32587 -0.31505 -0.29929 -0.29729 -0.28381 -0.27782 -0.27706 -0.27070 -0.26158 -0.23775 -0.23600 -0.23352 -0.21566 -0.21346 -0.21054 -0.09842 -0.07387 -0.06059 -0.05633 -0.05160 -0.04858 -0.03291 -0.01988 -0.01052 -0.00477 0.03874 0.04681 0.05446 0.08268 0.09304 0.09679 0.10029 0.10620 0.10879 0.12155 0.13221 0.13995 0.14011 0.14782 0.14934 0.15959 0.15989 0.16192 0.17917 0.18329 0.18498 0.19070 0.19379 0.20235 0.20918 0.21438 0.23462 0.23536 0.23894 0.24080 0.24614 0.25303 0.25498 0.25894 0.26832 0.27091 0.28372 0.28840 0.28928 0.29760 0.30115 0.30865 0.31507 0.32208 0.32580 0.32775 0.33651 0.34002 0.34694 0.34906 0.35429 0.36160 0.36281 0.37430 0.38172 0.38298 0.39216 0.39354 0.39626 0.40234 0.40670 0.41487 0.42295 0.43653 0.43843 0.45003 0.45176 0.46607 0.48624 0.48853 0.49817 0.50097 0.51564 0.52082 0.52689 0.53273 0.53303 0.53502 0.54198 0.54857 0.57221 0.57355 0.59035 0.59749 0.62110 0.62641 0.63051 0.64196 0.64615 0.66014 0.66296 0.66398 0.67796 0.68109 0.68817 0.69096 0.70365 0.72299 0.73488 0.75232 0.76900 0.78096 0.79238 0.79260 0.79840 0.79869 0.82381 0.83248 0.83604 0.84187 0.86253 0.87282 0.88780 0.90366 0.91212 0.91313 0.93159 0.94757 0.95012 0.95464 0.97207 0.99359 1.01168 1.03735 1.03782 1.04633 1.05709 1.06382 1.06844 1.08129 1.08709 1.11191 1.11755 1.12952 1.14311 1.16792 1.18261 1.19425 1.20821 1.22736 1.25125 1.28659 1.30118 1.39245 1.42283 1.46804 1.47601 1.67938 1.69008 5.85533 5.86276 5.88186 5.88214 5.88598 5.89227 5.90258 5.90440 5.90912 5.92036 5.92895 5.93321 8.79316 8.84609 8.86077 8.89356 22.23474 22.40083 22.40155 22.41368 22.52095 22.54387 22.55686 22.59562 22.59723 22.61178 22.62478 22.65225 22.69437 22.70653 22.72751 22.77804 22.81297 31.48859 31.49482 41.54421 41.54692 217.69489 217.75356 217.77190 217.81262 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.025048 -0.025043 -0.004380 -0.004391 -0.217087 -0.217086 -0.474927 -0.475013 -0.688131 0.432256 0.432248 0.232399 0.232426 -0.649096 -0.649014 -0.433766 -0.433778 0.766100 0.765970 -0.331989 -0.331985 0.222252 0.222339 -0.770055 -0.769981 0.278203 0.278202 0.271517 0.271518 0.312429 0.312434 0.258845 0.260690 0.215724 0.258892 0.260639 0.215688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C -0.025048 -0.025043 -0.004380 -0.004391 -0.217087 -0.217086 -0.162498 -0.162579 -0.131726 0.432256 0.432248 0.232399 0.232426 -0.649096 -0.649014 -0.162249 -0.162260 0.766100 0.765970 -0.331989 -0.331985 0.222252 0.222339 -0.034796 -0.034762 0.00000 1.57273554e-04 1.59739919e+00 1.75889951e-04 4.44834919e+02 5.59921296e-04 2.58782709e+02 -5.79370872e+00 3.15165443e-03 1.26575122e+02 -5.6398 -0.0022 -0.0013 0.0004 0.8169 2.4491 26.4799 34.7746 44.7774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4685 34.7742 44.7757 52.2940 56.5761 60.8463 68.9249 73.4595 76.3920 84.6880 99.1186 131.2557 142.3401 154.5108 160.4267 184.4075 193.9724 201.7620 235.0077 271.6368 276.7617 281.0859 289.7218 306.8380 324.5875 334.9431 380.1501 386.2215 396.8178 441.3630 441.9393 517.5919 518.2514 527.1896 529.0694 532.9654 543.7635 562.7660 576.8334 582.7145 632.5624 660.1654 667.2643 680.5742 708.9249 728.4917 737.7466 739.1732 784.8216 794.5351 847.5166 881.2181 886.8568 906.1216 918.3429 937.0993 974.5150 978.2737 1010.3142 1020.1994 1037.2590 1037.4327 1061.3925 1129.3798 1158.8831 1180.9078 1203.4270 1214.0442 1226.9574 1237.7401 1267.6052 1305.6711 1336.6645 1358.0438 1384.5534 1384.6602 1408.2688 1412.2291 1428.4580 1437.9809 1440.2670 1445.3102 1450.7077 1465.7272 1468.5913 1469.6367 1477.8465 1560.8778 1570.9321 1615.3726 1617.9267 1647.0482 1647.5451 2994.8770 2994.9415 2996.7861 3040.3883 3084.7351 3084.8623 3121.7759 3121.9545 3168.1184 3170.2653 3526.2538 3526.3287 5.5414 7.6067 4.9752 1.2844 1.6750 2.6179 3.4342 4.8012 4.5198 6.4989 9.5410 15.0584 9.1295 3.9256 23.0654 13.8587 8.4152 16.0514 4.7126 5.6440 4.8358 5.3764 2.6505 5.7070 13.2008 8.3995 10.2907 5.6504 6.8196 4.2895 3.8282 1.8082 1.3682 3.1342 4.9080 3.7631 4.6454 4.2874 3.4207 3.6848 5.4164 6.5990 8.3221 7.1244 5.4799 6.8130 7.2836 3.9417 5.7222 6.0789 7.5603 1.4283 1.6450 4.0105 5.1884 2.3115 2.6139 2.4141 2.0145 2.7736 1.6735 1.6770 9.3374 1.1352 5.5581 2.0679 2.2581 3.5119 1.6502 2.1115 2.5361 5.4801 7.2165 5.1105 1.2259 1.2252 4.3796 1.5372 4.0481 3.6950 1.5307 1.2158 1.3286 1.6075 1.0929 1.1850 2.6691 8.1394 7.8301 9.3241 10.2299 7.0004 7.0154 1.0373 1.0373 1.0614 1.0989 1.0987 1.0987 1.0989 1.0989 1.0932 1.0931 1.0766 1.0766 0.0023 0.0054 0.0059 0.0021 0.0032 0.0057 0.0096 0.0153 0.0155 0.0275 0.0552 0.1529 0.1090 0.0552 0.3498 0.2777 0.1865 0.3850 0.1533 0.2454 0.2182 0.2503 0.1311 0.3166 0.8194 0.5552 0.8762 0.4966 0.6327 0.4923 0.4405 0.2854 0.2165 0.5132 0.8094 0.6298 0.8093 0.8000 0.6706 0.7372 1.2769 1.6945 2.1831 1.9442 1.6226 2.1303 2.3357 1.2689 2.0766 2.2610 3.1995 0.6535 0.7623 1.9401 2.5780 1.1960 1.4626 1.3612 1.2115 1.7008 1.0608 1.0634 6.1976 0.8531 4.3980 1.6991 1.9268 3.0497 1.4637 1.9059 2.4010 5.5044 7.5966 5.5531 1.3846 1.3840 5.1175 1.8063 4.8668 4.5017 1.8708 1.4964 1.6474 2.0347 1.3888 1.5079 3.4346 11.6837 11.3849 14.3352 15.7776 11.1889 11.2196 5.4815 5.4817 5.6161 5.9851 6.1599 6.1604 6.3097 6.3104 6.4648 6.4728 7.8875 7.8878 1.3871 2.0430 0.0734 1.3983 0.1221 2.2732 9.6081 7.0047 2.8889 0.0995 0.5221 0.5495 12.8610 0.9645 0.0175 2.8008 0.0330 0.2036 0.2900 0.4967 1.8062 1.3308 12.1253 5.8345 0.0015 2.4141 5.3745 20.6919 0.1173 8.3615 0.0014 97.6240 24.7015 39.1984 0.7121 45.2286 13.4069 1.9824 0.0084 6.5589 12.3162 21.2050 9.0077 22.7775 15.3308 76.6444 9.7270 9.6469 2.8544 4.5528 48.1169 36.4373 0.1134 3.6743 5.8876 5.2923 48.1716 0.3553 15.1043 5.5230 40.9327 8.4391 72.1107 0.0100 13.8145 0.8877 7.2716 263.7295 39.8078 3.1676 144.0775 15.7888 213.4216 69.8369 123.3418 3.7143 59.5564 0.0127 21.1674 387.6179 2.0384 111.2883 7.2946 408.1045 38.4893 95.1678 1.7104 0.6412 78.0838 0.0347 32.7133 224.5269 56.9142 10.7709 9.4847 1.5576 1.3897 13.2679 14.2753 9.2796 9.2763 0.6755 0.1280 24.8080 22.9201 17 17 17 17 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