Gaussian 09 GINC-KIMIK2029 CBGUSER 000154006 EM64L-G09RevD.01 1-Sep-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 340.1309999999998 0 1 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24982.inp" -scrdir="/scratch/" chk=000154006.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 000154006 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 79 32 16 16 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 78.9183361 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 7 7 7 8 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 10 6 6 8 12 21 10 8 9 11 10 13 14 22 16 17 15 23 15 24 25 18 26 19 27 20 28 20 29 1.8899 1.7242 1.7045 1.2624 1.2624 1.3565 1.4454 1.0203 1.4045 1.4353 1.3983 1.4159 1.3746 1.4088 1.3974 1.0842 1.3776 1.3778 1.3962 1.0864 1.3875 1.0864 1.0867 1.3949 1.0858 1.395 1.0855 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 12 3 3 4 8 8 9 5 5 7 2 2 7 2 2 6 7 7 14 5 5 16 9 9 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 21 21 4 10 10 9 11 11 7 10 10 7 13 13 6 8 8 14 22 22 16 17 17 15 23 23 15 24 24 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 18 19 19 92.4847 134.2034 117.0189 108.5711 120.8047 119.5949 119.6004 111.2093 130.5783 118.2124 123.5805 123.5114 112.9082 111.3679 127.1121 121.52 118.5874 112.0299 129.3827 120.4059 122.463 116.9935 118.7401 118.7349 122.525 118.899 120.9732 120.1278 120.3273 119.7381 119.928 120.6353 119.5627 119.8015 118.7342 121.594 119.6717 118.7385 122.5508 118.6652 120.0073 119.0815 120.9111 119.999 119.074 120.9252 120.058 119.9461 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 12 12 21 21 8 8 21 21 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 2 2 7 7 7 7 22 22 5 5 17 17 5 5 16 16 9 9 23 23 11 11 24 24 12 12 26 26 12 12 27 27 16 16 28 28 17 17 29 29 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 10 10 8 8 8 8 12 12 12 12 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 13 6 8 7 10 7 10 16 17 16 17 2 8 2 8 5 10 5 10 2 13 2 13 14 22 14 22 2 6 2 6 15 23 15 23 15 24 15 24 18 26 18 26 19 27 19 27 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 1 19 1 19 1 18 1 18 -0.0164 179.9885 -179.9633 0.0011 -29.9465 150.0666 155.9818 -24.0051 149.9567 -30.0874 -35.6135 144.3424 179.9512 -0.0061 -0.0702 179.9726 179.9853 -0.0266 -0.0137 179.9744 0.0269 -179.9777 -179.974 0.0214 179.9986 -4.3951 -0.0004 175.6059 -179.9976 -0.038 0.0143 179.9738 179.9883 0.033 -0.0064 -179.9617 -0.036 179.0292 -175.8761 3.1892 179.9681 -0.1257 0.014 179.9202 -179.9573 -2.4447 -0.0032 177.5094 -0.0306 -179.771 179.9251 0.1846 0.0518 179.7916 -179.0116 0.7282 -0.0177 179.9551 -179.9257 0.0471 -0.004 179.5163 -177.6145 1.9058 179.9328 0.011 -0.0395 -179.9613 -179.922 0.0 0.5668 -179.5112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 10011 NPrTT= 50834 LenC2= 8945 LenP2D= 29092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 5.89D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.01478 0.01682 0.01796 0.01854 0.01925 0.01933 0.01994 0.02014 0.02048 0.02090 0.02144 0.02156 0.02157 0.02158 0.02175 0.02179 0.02194 0.02205 0.02264 0.02279 0.02289 0.02365 0.03610 0.04964 0.09894 0.14052 0.15794 0.15908 0.15993 0.15998 0.15999 0.16000 0.16006 0.16024 0.18611 0.21404 0.21719 0.22021 0.22157 0.23151 0.23617 0.23771 0.24249 0.24478 0.24903 0.24957 0.25003 0.26111 0.28354 0.33158 0.34600 0.35155 0.35173 0.35203 0.35227 0.35272 0.35354 0.35389 0.35679 0.38385 0.38964 0.40070 0.40627 0.41738 0.42510 0.43350 0.43985 0.45162 0.45612 0.46157 0.46367 0.46766 0.47707 0.48977 0.49720 0.50170 0.54855 0.68029 0.75916 0.82361 RFO step: Lambda=-9.50889843D-08. 1 2 3 0.00097149 0.00000114 0.00000000 0.00000028 0.00000009 0.00000009 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 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 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 3.70422 3.42904 3.42394 2.51390 2.45153 2.60564 2.69010 1.97413 2.66244 2.77125 2.70687 2.69151 2.67975 2.66351 2.65563 2.06424 2.68227 2.68354 2.66338 2.06833 2.68686 2.06849 2.06933 2.66513 2.06950 2.66451 2.06754 2.66611 2.06635 2.66711 2.06669 1.53454 2.25811 1.93902 2.06043 2.14288 2.05985 2.08043 1.96015 2.25477 2.06590 2.23983 2.10592 1.93585 1.98341 2.16951 2.12934 2.06712 2.00925 2.20669 2.09071 2.10167 2.09076 2.06020 2.13623 2.08345 2.06765 2.10992 2.10551 2.10807 2.08619 2.08892 2.10369 2.08719 2.09218 2.10415 2.08816 2.09084 2.09972 2.09903 2.08410 2.08051 2.09743 2.10522 2.08464 2.09477 2.10356 2.08548 2.08415 2.11351 0.00617 -3.08992 3.12077 -0.03698 -0.46031 2.74762 2.93149 -0.14377 2.64615 -0.58334 -0.76029 2.29340 -3.05925 0.10052 0.07366 -3.04975 -3.13156 -0.05104 -0.06622 3.01429 0.02424 3.12150 -3.05020 0.04706 -3.09792 0.03350 -0.03650 3.09491 -3.14000 -0.01607 0.05728 -3.10197 3.07138 -0.05562 -0.02105 3.13513 0.00150 3.13874 -3.12997 0.00727 3.07514 -0.07614 0.01870 -3.13257 -3.08235 0.03146 -0.02978 3.08403 -0.01545 -3.14023 3.11159 -0.01318 0.02537 -3.13309 -3.11186 0.01287 0.00447 3.13857 -3.12743 0.00668 0.01754 3.13722 -3.09652 0.02317 3.13441 -0.01708 0.00034 3.13204 3.13782 0.00612 0.01825 -3.11345 0.00000 0.00001 0.00000 -0.00020 0.00010 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00013 -0.00005 0.00005 -0.00001 -0.00006 0.00000 0.00009 -0.00008 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00005 0.00000 -0.00003 -0.00001 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00005 -0.00004 -0.00002 -0.00004 0.00000 0.00007 -0.00004 0.00013 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00005 0.00017 -0.00012 -0.00004 0.00005 -0.00003 -0.00002 -0.00008 0.00003 0.00005 0.00006 0.00001 -0.00007 0.00012 -0.00012 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00009 0.00001 -0.00010 0.00015 0.00137 0.00116 0.00058 0.00037 -0.00141 -0.00136 -0.00059 -0.00055 -0.00011 -0.00039 -0.00014 -0.00042 -0.00010 0.00010 -0.00009 0.00010 0.00002 -0.00008 0.00001 -0.00009 -0.00002 0.00023 -0.00001 0.00024 0.00002 0.00029 -0.00017 0.00010 -0.00003 -0.00010 0.00008 0.00001 0.00012 0.00003 -0.00013 -0.00022 0.00003 -0.00008 -0.00001 -0.00011 -0.00003 0.00012 0.00001 0.00017 0.00004 -0.00009 0.00010 -0.00003 -0.00014 -0.00001 -0.00005 0.00008 -0.00003 0.00002 0.00007 0.00012 0.00002 -0.00001 -0.00013 -0.00017 0.00007 0.00007 0.00002 0.00002 -0.00007 -0.00007 -0.00003 -0.00003 0.00006 0.00004 0.00001 -0.00030 0.00016 0.00005 -0.00008 -0.00002 0.00008 0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00002 -0.00001 0.00006 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00010 0.00009 0.00003 0.00007 -0.00010 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00007 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00000 0.00000 -0.00005 0.00004 0.00032 0.00001 -0.00032 -0.00022 0.00070 0.00052 -0.00008 -0.00025 -0.00057 -0.00071 0.00025 0.00010 -0.00022 -0.00034 -0.00014 -0.00026 0.00001 0.00017 -0.00020 -0.00004 -0.00034 -0.00005 -0.00016 0.00014 0.00051 0.00002 0.00029 -0.00021 0.00022 0.00033 0.00008 0.00019 -0.00005 0.00009 -0.00038 -0.00024 -0.00048 -0.00036 0.00002 0.00013 -0.00011 -0.00010 0.00003 0.00004 0.00012 -0.00001 -0.00002 -0.00015 0.00019 0.00025 0.00005 0.00011 0.00024 0.00017 0.00013 0.00006 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00013 0.00011 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00005 0.00002 0.00006 -0.00009 -0.00004 -0.00025 0.00014 -0.00001 -0.00008 0.00007 0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 0.00006 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00007 0.00001 -0.00007 -0.00003 0.00000 -0.00003 -0.00004 0.00003 0.00006 0.00022 0.00003 0.00007 -0.00010 -0.00005 0.00009 -0.00005 0.00018 -0.00012 -0.00004 0.00007 -0.00004 -0.00002 -0.00012 0.00006 0.00006 0.00006 0.00000 -0.00007 0.00018 -0.00017 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00013 0.00010 -0.00006 0.00001 0.00005 -0.00006 0.00006 0.00000 0.00000 -0.00008 0.00008 0.00022 0.00002 -0.00042 -0.00007 0.00207 0.00168 0.00051 0.00012 -0.00198 -0.00208 -0.00034 -0.00045 -0.00033 -0.00072 -0.00028 -0.00068 -0.00008 0.00027 -0.00029 0.00006 -0.00033 -0.00013 -0.00015 0.00005 0.00050 0.00025 0.00028 0.00003 0.00024 0.00062 -0.00010 0.00029 -0.00008 0.00000 -0.00030 -0.00023 -0.00035 -0.00033 -0.00011 -0.00009 -0.00008 -0.00018 0.00003 -0.00007 0.00009 0.00012 -0.00001 0.00002 0.00022 0.00016 0.00015 0.00009 0.00010 0.00016 0.00008 0.00014 -0.00007 -0.00001 0.00003 0.00008 0.00003 -0.00003 0.00000 -0.00005 0.00006 0.00008 0.00000 0.00003 -0.00004 -0.00007 0.00002 -0.00001 3.70429 3.42895 3.42390 2.51365 2.45168 2.60562 2.69002 1.97420 2.66245 2.77130 2.70689 2.69149 2.67972 2.66350 2.65562 2.06423 2.68221 2.68360 2.66335 2.06833 2.68682 2.06846 2.06931 2.66516 2.06950 2.66444 2.06755 2.66604 2.06632 2.66712 2.06667 1.53450 2.25815 1.93908 2.06065 2.14291 2.05991 2.08033 1.96011 2.25485 2.06585 2.24000 2.10580 1.93581 1.98348 2.16947 2.12932 2.06700 2.00931 2.20675 2.09078 2.10167 2.09069 2.06038 2.13607 2.08342 2.06772 2.10989 2.10549 2.10806 2.08617 2.08896 2.10366 2.08720 2.09221 2.10417 2.08814 2.09083 2.09975 2.09890 2.08420 2.08045 2.09744 2.10527 2.08458 2.09483 2.10356 2.08548 2.08407 2.11359 0.00639 -3.08990 3.12034 -0.03705 -0.45824 2.74930 2.93200 -0.14365 2.64417 -0.58542 -0.76064 2.29296 -3.05958 0.09980 0.07338 -3.05043 -3.13164 -0.05078 -0.06652 3.01435 0.02391 3.12137 -3.05035 0.04711 -3.09742 0.03374 -0.03623 3.09493 -3.13976 -0.01545 0.05719 -3.10168 3.07131 -0.05563 -0.02135 3.13491 0.00115 3.13841 -3.13008 0.00718 3.07506 -0.07631 0.01873 -3.13264 -3.08226 0.03158 -0.02979 3.08405 -0.01523 -3.14007 3.11174 -0.01310 0.02547 -3.13292 -3.11178 0.01301 0.00441 3.13856 -3.12739 0.00676 0.01756 3.13719 -3.09651 0.02311 3.13446 -0.01700 0.00034 3.13207 3.13778 0.00605 0.01827 -3.11347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000021 0.003713 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211237e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 7 7 7 8 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 10 6 6 8 12 21 10 8 9 11 10 13 14 22 16 17 15 23 15 24 25 18 26 19 27 20 28 20 29 1.9602 1.8146 1.8119 1.3303 1.2973 1.3788 1.4235 1.0447 1.4089 1.4665 1.4324 1.4243 1.4181 1.4095 1.4053 1.0923 1.4194 1.4201 1.4094 1.0945 1.4218 1.0946 1.095 1.4103 1.0951 1.41 1.0941 1.4108 1.0935 1.4114 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 8 8 12 3 3 4 8 8 9 5 5 7 2 2 7 2 2 6 7 7 14 5 5 16 9 9 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 21 21 4 10 10 9 11 11 7 10 10 7 13 13 6 8 8 14 22 22 16 17 17 15 23 23 15 24 24 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 18 19 19 87.9226 129.3804 111.0976 118.0539 122.7778 118.0204 119.1998 112.3086 129.1886 118.3671 128.3326 120.6603 110.916 113.6411 124.3037 122.0023 118.4374 115.1214 126.4338 119.7891 120.4169 119.7914 118.0408 122.3972 119.3727 118.4679 120.8898 120.637 120.7834 119.5297 119.6864 120.5327 119.5873 119.873 120.559 119.6426 119.796 120.3053 120.2657 119.4101 119.2043 120.1741 120.6202 119.441 120.0216 120.5254 119.4895 119.4129 121.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 12 12 21 21 8 8 21 21 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 2 2 7 7 7 7 22 22 5 5 17 17 5 5 16 16 9 9 23 23 11 11 24 24 12 12 26 26 12 12 27 27 16 16 28 28 17 17 29 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 10 10 8 8 8 8 12 12 12 12 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 13 6 8 7 10 7 10 16 17 16 17 2 8 2 8 5 10 5 10 2 13 2 13 14 22 14 22 2 6 2 6 15 23 15 23 15 24 15 24 18 26 18 26 19 27 19 27 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 1 19 1 19 1 18 1 0.3534 -177.0393 178.8067 -2.1189 -26.3736 157.4269 167.9622 -8.2372 151.6133 -33.4229 -43.5615 131.4023 -175.2821 5.7595 4.2205 -174.7379 -179.4252 -2.9247 -3.7942 172.7063 1.3886 178.8489 -174.7638 2.6965 -177.4975 1.9192 -2.0915 177.3251 -179.9089 -0.9205 3.282 -177.7296 175.9774 -3.1868 -1.2059 179.6299 0.0862 179.8368 -179.3341 0.4164 176.1924 -4.3623 1.0716 -179.4831 -176.6057 1.8028 -1.7065 176.7019 -0.8853 -179.9217 178.2811 -0.7553 1.4537 -179.5126 -178.2964 0.7373 0.2562 179.827 -179.1883 0.3825 1.0047 179.7494 -177.4173 1.3274 179.5883 -0.9787 0.0195 179.4525 179.7838 0.3504 1.0456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.1309999999998 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.503726 0.000000 8.355500 3.849238 0.000000 10.142991 2.871526 2.195341 0.000000 6.090119 3.870895 2.801189 4.266714 0.000000 8.914075 2.677492 1.262383 1.262404 3.015080 0.000000 7.235573 2.585579 4.299314 4.622007 2.460491 3.711404 0.000000 7.102585 2.559827 2.900364 3.616322 1.356529 2.512427 1.435284 0.000000 8.563159 1.724246 4.760153 4.406742 3.628638 3.840081 1.398305 2.338256 0.000000 8.337372 1.704503 2.305965 2.306048 2.406009 1.404497 2.342156 1.374645 2.476527 0.000000 6.509033 3.925523 5.474506 6.019169 3.107086 5.046748 1.415885 2.590097 2.414932 3.720655 0.000000 4.644697 5.113956 3.980029 5.620433 1.445421 4.368008 3.214070 2.581380 4.553428 3.768326 3.271936 0.000000 9.198325 2.808743 6.166159 5.656380 4.882623 5.210257 2.449424 3.672953 1.408790 3.873121 2.804553 5.617084 0.000000 7.311669 4.499692 6.720333 6.976501 4.492195 6.142397 2.441383 3.822639 2.784322 4.753338 1.397425 4.622393 2.418415 0.000000 8.622462 4.062633 7.007964 6.822091 5.213047 6.207008 2.814722 4.236414 2.415619 4.810607 2.415759 5.626716 1.396207 1.387466 0.000000 4.162065 6.266524 4.609120 6.494566 2.429396 5.236728 4.376949 3.709833 5.737567 4.829621 4.286467 1.377610 6.777820 5.586714 6.695411 0.000000 4.160929 5.383653 4.844747 6.242920 2.429452 5.059560 3.336977 3.113903 4.603953 4.300577 3.117053 1.377752 5.472441 4.280872 5.321454 2.415988 0.000000 2.856293 7.473797 5.896245 7.804049 3.705098 6.547576 5.394050 4.922155 6.784789 6.103425 5.020070 2.385618 7.693740 6.178213 7.414156 1.394896 2.789651 0.000000 2.854662 6.750841 6.082226 7.595954 3.705250 6.406812 4.590795 4.490259 5.857671 5.694094 4.067616 2.385844 6.573071 5.028676 6.201786 2.789840 1.394955 2.415933 0.000000 1.889910 7.681858 6.529981 8.286326 4.200209 7.048628 5.482308 5.237190 6.836002 6.465388 4.928302 2.754788 7.604499 5.933795 7.196401 2.416133 2.416009 1.394911 1.394826 0.000000 6.487747 4.265492 2.176825 3.996011 1.020278 2.752784 3.327741 2.034363 4.353825 2.624418 4.071495 2.017314 5.676297 5.447464 6.114559 2.532452 3.195575 3.891667 4.352471 4.627182 0.000000 5.534825 4.782033 5.636577 6.540730 2.960399 5.445649 2.197305 2.937702 3.416492 4.248563 1.084195 2.690995 3.885769 2.122177 3.374050 3.500943 2.558474 4.074290 3.300148 3.989752 3.897503 0.000000 10.256949 3.040772 6.741803 5.887940 5.797133 5.665650 3.434124 4.514922 2.177197 4.441962 3.890909 6.624882 1.086376 3.400898 2.156912 7.802623 6.483568 8.753094 7.601019 8.664041 6.524196 4.971762 0.000000 7.067994 5.584873 7.624392 8.017510 5.206322 7.133695 3.423860 4.730314 3.870665 5.763115 2.153901 5.081035 3.400933 1.086428 2.146972 5.892611 4.631139 6.268464 5.101099 5.911381 6.167025 2.429125 4.294556 0.000000 9.331792 4.953801 8.073292 7.778623 6.290357 7.233706 3.901399 5.321722 3.402178 5.848145 3.398884 6.643373 2.151140 2.145837 1.086682 7.679356 6.260918 8.318264 7.030198 8.026270 7.196023 4.260343 2.477642 2.469603 0.000000 5.006557 6.410972 4.402002 6.358420 2.663602 5.137648 4.760764 3.940257 6.053747 4.904494 4.829630 2.155051 7.160744 6.144925 7.180956 1.085849 3.402220 2.150440 3.875675 3.397886 2.403215 4.124888 8.147148 6.507084 8.182364 0.000000 4.993445 4.796229 4.832902 5.899116 2.680357 4.818786 2.932547 2.903456 4.004859 3.948446 2.856541 2.164661 4.810748 3.891223 4.747347 3.407823 1.085471 3.874396 2.139351 3.390176 3.550618 2.658866 5.761803 4.365068 5.671952 4.311309 0.000000 2.983966 8.390430 6.574841 8.571625 4.572328 7.324994 6.342471 5.831319 7.734504 6.974311 5.950006 3.367773 8.643675 7.076912 8.337434 2.145098 3.876604 1.087052 3.407116 2.164572 4.601517 4.970067 9.705546 7.103080 9.222188 2.460798 4.961370 0.000000 2.981495 7.213690 6.868296 8.229007 4.572361 7.097441 5.091665 5.171856 6.238069 6.325316 4.470048 3.367933 6.797019 5.208504 6.331398 3.876776 2.145077 3.407216 1.087060 2.164649 5.286683 3.813571 7.783991 5.178349 7.057564 4.962624 2.444096 4.315976 0.000000 0.4658648 0.1146673 0.0949870 -9.99400 -9.98139 -9.97575 -9.97129 -9.96074 -9.94613 -9.93636 -9.93579 -9.93506 -9.93387 -9.93302 -9.93116 -9.93033 -9.92640 -7.74109 -5.76331 -5.75748 -5.75108 -1.13481 -0.96318 -0.91731 -0.86861 -0.82833 -0.80467 -0.77795 -0.74874 -0.73301 -0.71734 -0.70001 -0.67593 -0.65491 -0.60039 -0.58777 -0.56897 -0.55869 -0.54648 -0.51841 -0.49659 -0.48561 -0.48146 -0.46712 -0.45355 -0.44385 -0.43254 -0.42799 -0.42090 -0.41642 -0.41568 -0.40828 -0.39763 -0.38073 -0.35988 -0.35116 -0.34817 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21260 0.79309 0.97746 1.33589 1.36106 0.18767 0.51280 0.52284 0.01041 0.02070 0.02461 0.74103 1.22735 0.97783 1.00576 1.09984 0.80027 1.79989 1.79031 1.80806 0.20955 0.21149 0.20860 0.73445 0.60425 0.83332 0.46647 0.25195 0.80751 1.13264 0.85894 0.97925 0.92874 1.06994 1.17159 1.08866 0.28394 0.35093 0.38645 1.13269 0.85888 0.98518 0.92717 0.95007 1.30363 1.06226 0.21557 0.41162 0.36908 1.15901 0.83119 0.81216 0.75563 0.95181 1.04548 1.15200 0.09821 0.23547 0.43578 1.15948 0.83058 0.89065 0.57490 0.96793 1.00439 1.00504 0.03933 0.14194 0.28389 1.17422 0.81379 0.75280 0.37603 0.91496 0.90850 0.83906 -0.31248 -0.04416 0.18227 1.17425 0.81389 0.76548 0.19908 0.87169 0.93596 0.82335 -0.05298 -0.00040 0.14884 1.17425 0.81375 0.74062 0.72067 0.90912 0.92484 0.82169 0.02745 -0.00126 0.27250 1.17402 0.81395 0.73480 0.62638 0.92576 0.81880 0.95885 0.06561 -0.00310 0.28400 1.17435 0.81397 0.75517 0.52351 0.94381 0.91871 0.76375 0.16943 0.00992 0.22322 1.17435 0.81402 0.76698 0.28392 0.81799 0.87139 0.91145 -0.09741 0.09614 -0.12756 1.17433 0.81409 0.75077 0.52931 0.94748 0.90275 0.78285 0.16772 -0.01870 0.21406 1.17435 0.81410 0.75414 0.51988 0.92593 0.93589 0.77221 0.04919 0.08542 0.23414 1.17438 0.81411 0.75875 0.51603 0.91924 0.94786 0.75713 -0.01581 0.13406 0.22000 1.17428 0.81405 0.75023 0.53737 0.92188 0.85076 0.88756 0.08037 0.23159 0.19025 1.17429 0.81399 0.75293 0.51127 0.93805 0.83783 0.88246 0.12193 0.18080 0.15633 1.17436 0.81406 0.75637 0.50672 0.93594 0.81982 0.87459 0.04558 0.12473 0.09186 1.17436 0.81403 0.75582 0.51301 0.91161 0.83166 0.88689 -0.08787 0.20629 0.15703 1.17441 0.81403 0.74417 0.66751 0.80385 0.86558 0.91046 -0.04850 0.19909 0.14894 0.48550 0.17806 0.51852 0.20779 0.51717 0.22707 0.51857 0.23617 0.51843 0.23702 0.51600 0.22086 0.51630 0.19191 0.51548 0.22841 0.51579 0.22751 -2.1281 -5.5251 1.2014 6.0415 -142.9097 -136.7388 -128.2578 -19.4312 -2.4351 6.7134 -6.9410 -0.7700 7.7109 -19.4312 -2.4351 6.7134 109.5267 -98.2500 18.6850 5.3519 -51.3420 22.9777 21.1417 18.9983 20.4278 -4.8586 -8050.3492 -2667.9223 -366.8480 -333.2845 -104.4576 -331.9556 -2.8725 -60.8566 3.2012 -1812.0465 -1353.8023 -504.4291 85.0421 -24.4494 -10.9962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1309999999998 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.799425 0.000000 8.359578 4.004703 0.000000 10.260429 2.942594 2.306792 0.000000 6.201620 4.042770 2.650802 4.248191 0.000000 9.010770 2.774727 1.330297 1.297296 2.958466 0.000000 7.395501 2.725635 4.309113 4.690887 2.561257 3.739464 0.000000 7.198777 2.734110 2.878583 3.670761 1.378843 2.523690 1.466484 0.000000 8.766426 1.814572 4.825541 4.492488 3.742076 3.893248 1.432414 2.407726 0.000000 8.489933 1.811871 2.348552 2.334814 2.430289 1.408902 2.376193 1.418065 2.517377 0.000000 6.708445 4.065744 5.458947 6.089328 3.222535 5.071433 1.424283 2.611271 2.453371 3.758531 0.000000 4.780568 5.248453 3.860673 5.603923 1.423542 4.322740 3.232986 2.533455 4.601591 3.769419 3.325204 0.000000 9.439406 2.856936 6.231297 5.746165 5.009278 5.265130 2.485621 3.741377 1.409471 3.913184 2.857241 5.685437 0.000000 7.553589 4.610679 6.719518 7.053788 4.613383 6.173462 2.447901 3.853062 2.803678 4.789328 1.405300 4.691915 2.458476 0.000000 8.884666 4.137818 7.049553 6.912665 5.350403 6.257223 2.840616 4.294254 2.422150 4.853897 2.457984 5.709723 1.409398 1.421828 0.000000 4.244422 6.445798 4.430047 6.470926 2.437395 5.184964 4.469087 3.721500 5.854001 4.860907 4.407865 1.419395 6.918781 5.727669 6.854391 0.000000 4.245441 5.593072 4.873297 6.337344 2.491841 5.131843 3.384982 3.130378 4.695156 4.393806 3.190209 1.420068 5.579617 4.370568 5.430683 2.451238 0.000000 2.924991 7.685279 5.753193 7.806048 3.737666 6.526485 5.508408 4.953804 6.929871 6.163720 5.174305 2.457487 7.872106 6.363583 7.616680 1.410324 2.833154 0.000000 2.924321 6.981107 6.104236 7.697097 3.771563 6.485370 4.663356 4.522284 5.975034 5.800278 4.173063 2.454676 6.715292 5.161731 6.353028 2.828065 1.409999 2.457489 0.000000 1.960191 7.901553 6.464610 8.333212 4.241664 7.072734 5.571978 5.261577 6.965657 6.543987 5.058439 2.820389 7.767534 6.099663 7.379727 2.433351 2.436471 1.410845 1.411375 0.000000 6.712013 4.284541 1.782944 3.756431 1.044663 2.482067 3.400797 2.007365 4.391442 2.495037 4.216474 2.125226 5.740083 5.589517 6.231363 2.722649 3.302897 4.078880 4.488462 4.784541 0.000000 5.708072 4.912095 5.551815 6.566456 3.028845 5.423690 2.190247 2.910681 3.451439 4.253839 1.092347 2.709635 3.949326 2.166443 3.444696 3.599088 2.570800 4.209680 3.358699 4.090616 4.051344 0.000000 10.506888 3.046613 6.827018 5.982258 5.920743 5.728190 3.477816 4.590841 2.183702 4.482504 3.951663 6.694413 1.094512 3.453353 2.180957 7.942807 6.598529 8.932699 7.752176 8.832992 6.563644 5.043641 0.000000 7.337559 5.704046 7.617533 8.099617 5.335850 7.168512 3.438701 4.763987 3.898096 5.806927 2.165485 5.169510 3.444979 1.094596 2.182037 6.051295 4.730062 6.479000 5.250277 6.103003 6.345023 2.487539 4.351816 0.000000 9.612472 5.023340 8.126756 7.881618 6.436330 7.295297 3.935587 5.388465 3.417052 5.900535 3.445146 6.737326 2.170155 2.184420 1.095041 7.850798 6.377162 8.537037 7.191683 8.225467 7.324454 4.341536 2.507887 2.509377 0.000000 5.098109 6.559114 4.134248 6.279315 2.649133 5.029112 4.852259 3.945408 6.161495 4.901385 4.945949 2.179817 7.292357 6.279414 7.333226 1.095132 3.443208 2.173313 3.923185 3.427126 2.602708 4.226200 8.274917 6.660160 8.348203 0.000000 5.091737 4.998531 4.934996 6.031619 2.746474 4.931878 2.940539 2.913962 4.065313 4.054901 2.883932 2.186274 4.881672 3.934753 4.811294 3.445785 1.094097 3.926540 2.168001 3.425567 3.602170 2.616541 5.845668 4.415485 5.742079 4.351681 0.000000 3.030921 8.608116 6.402696 8.558136 4.611467 7.291321 6.476918 5.876792 7.897698 7.036124 6.124239 3.448070 8.843519 7.286388 8.565347 2.175989 3.926605 1.093464 3.448597 2.181212 4.810608 5.131771 9.905753 7.340939 9.469225 2.504132 5.019872 0.000000 3.027952 7.473624 6.951537 8.379534 4.660956 7.224544 5.176560 5.227241 6.374390 6.466898 4.585767 3.445373 6.960028 5.356860 6.499889 3.921599 2.174215 3.447926 1.093647 2.180835 5.416791 3.875451 7.960476 5.340731 7.236498 5.016730 2.494548 4.351894 0.000000 0.4539115 0.1101738 0.0912918 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= 221 221 221 222 222 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10011 NPrTT= 50834 LenC2= 8911 LenP2D= 28817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.65D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1208.61342959765 -1208.29669837898 0.316731218672 -1208.74197843198 -0.445280053009 -1208.88646140060 -0.144482968616 -1208.96910622526 -0.082644824663 -1209.00741741498 -0.038311189711 -1209.05812916148 -0.050711746508 -1209.06700875496 -0.008879593481 -1209.06821789530 -0.001209140333 -1209.06833797137 -0.000120076069 -1209.06835485451 -0.000016883149 -1209.06835655882 -0.000001704308 -1209.06835670153 -0.000000142703 -1209.06835671729 -0.000000015763 -1209.06835671791 -0.000000000623 -1209.06835671820 -0.000000000293 -1209.06835671819 0.000000000010 -1209.06835672 17 1.196901734819e+03 -5.918012892337e+03 1.968289891190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950362. IVT= 175919 IEndB= 175919 NGot= 939524096 MDV= 604499797 LenX= 604499797 LenY= 604447827 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.37276908e-01 -2.17375907e+00 4.72650078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 8 8 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 -0.024875669 -0.006747962 -0.003947236 0.083849189 -0.001907997 -0.015236187 -0.053470140 0.026750671 0.013438000 0.047963546 0.004800797 -0.012006681 -0.040499891 0.026211947 0.017051961 0.000799533 -0.016135179 0.000076589 -0.017063298 -0.012512345 -0.000791856 -0.036936829 -0.004770977 -0.001529518 0.000414124 -0.028350045 -0.002135279 -0.007443227 0.016734797 0.005805061 -0.007663792 -0.002937311 0.009048427 0.062168290 -0.004370339 0.003810846 0.008073793 0.003870236 -0.001523583 -0.020121311 0.006149649 0.004804206 0.021038038 -0.008865196 -0.005324213 -0.015280385 0.009895013 0.013515714 -0.011665377 -0.013824066 -0.021927908 -0.008980704 0.007937503 0.009614933 0.000069193 -0.008635942 -0.012124381 0.007588027 0.001398731 0.002175275 0.012620796 0.008384330 -0.003338634 -0.005191704 0.005400618 -0.000974486 0.005764704 -0.000508649 -0.001037438 -0.004330686 -0.003262218 0.001079057 0.002742131 -0.005248140 -0.000594189 0.002459733 0.002690794 0.004780422 0.005278884 -0.000549560 -0.001214124 -0.004486891 0.000938801 0.002140769 -0.002820076 -0.002537963 -0.003635547 0.083849189 0.017801816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.10360885996 -1209.10363752253 -0.000028662576 -1209.10363561634 0.000001906189 -1209.10363784212 -0.000002225775 -1209.10363776769 0.000000074434 -1209.10363791112 -0.000000143439 -1209.10363791947 -0.000000008341 -1209.10363791958 -0.000000000119 -1209.10363791963 -0.000000000048 -1209.10363791965 -0.000000000017 -1209.10363792 10 1.195380772486e+03 -5.861362364144e+03 1.940922533269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950362. IVT= 175919 IEndB= 175919 NGot= 939524096 MDV= 604499797 LenX= 604499797 LenY= 604447827 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= 25878 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 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 -88.142166 -18.790715 -18.790402 -14.204863 -14.062807 -10.005620 -9.992440 -9.983371 -9.980765 -9.972359 -9.958459 -9.943134 -9.942586 -9.941956 -9.940681 -9.940320 -9.940292 -9.940290 -9.935090 -7.743071 -5.765700 -5.761110 -5.752892 -1.093403 -0.939767 -0.910789 -0.844985 -0.817084 -0.794351 -0.764958 -0.737815 -0.730340 -0.713169 -0.699517 -0.673089 -0.648044 -0.595383 -0.588751 -0.567059 -0.554154 -0.544013 -0.518081 -0.490587 -0.481513 -0.465051 -0.460073 -0.448669 -0.445815 -0.431346 -0.428105 -0.423219 -0.411356 -0.409929 -0.405841 -0.392575 -0.374428 -0.361812 -0.350768 -0.349932 -0.344479 -0.335934 -0.327475 -0.309626 -0.293785 -0.267823 -0.265126 -0.259946 -0.257151 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0.910018 0.920535 0.935143 0.945735 0.952581 0.975972 0.989565 0.997733 1.025607 1.031885 1.104982 1.109073 1.125364 1.136935 1.153750 1.189763 1.196423 1.219827 1.290857 1.328866 1.398592 1.429715 1.445886 1.528638 1.568069 1.737189 5.073025 5.110892 5.222127 7.464440 7.515907 22.241955 22.301894 22.464546 22.488903 22.532552 22.545606 22.559627 22.594651 22.619291 22.655565 22.663092 22.698150 22.740644 22.755737 31.358378 31.522944 41.459575 41.556979 191.792510 121.095788 29.117582 29.117295 22.047036 22.044146 15.955335 15.952317 15.956758 15.957463 15.953061 15.953313 15.954888 15.955022 15.954752 15.954259 15.954305 15.955468 15.955277 15.955682 18.393063 17.454177 17.460127 17.473075 2.446029 2.675738 1.974107 1.680343 1.418005 1.670959 1.056169 1.965805 1.675943 1.623889 1.596455 2.031393 1.765903 1.470192 1.562302 1.572579 1.630989 1.793968 1.347442 1.697295 1.805062 1.586152 1.638020 1.429354 1.703910 1.502791 1.750524 1.324394 1.201991 1.500399 1.705482 1.212020 1.054431 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2.408086 2.160521 2.239939 2.319270 2.473343 2.437431 2.643396 2.572731 2.832990 2.909511 2.728439 3.051072 2.919837 2.947704 2.905999 2.872137 2.745708 2.917473 2.948280 2.946688 2.862616 2.909361 2.921566 2.815301 2.783087 2.707144 2.738509 2.934972 2.766198 2.828785 3.917778 2.955606 2.971395 4.024302 4.926053 5.356500 13.835077 13.879645 13.864337 4.308645 28.901669 57.406171 57.407350 57.408694 57.403677 57.407124 57.404480 57.408293 57.391783 57.403244 57.399373 57.398139 57.392146 57.381772 57.381398 80.065349 80.070540 105.851545 105.838879 495.410984 1.195380772486D+03 PT3802.200S Fri Sep 1 07:01:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br S O O 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 0.040856 0.422079 -0.251067 -0.216160 -0.476727 0.101863 0.395020 0.320852 -0.403646 -0.399062 -0.295843 0.488737 -0.264661 -0.265265 -0.225753 -0.438351 -0.369884 -0.144032 -0.162837 -0.279548 0.336431 0.273684 0.255760 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21457 0.78516 0.96020 1.33859 1.35910 0.19742 0.52693 0.53652 0.00981 0.02178 0.02456 0.74110 1.22724 0.97929 1.00512 1.10535 0.84434 1.79632 1.78900 1.80884 0.21061 0.21196 0.20895 0.68094 0.58255 0.83594 0.47975 0.29647 0.85130 1.13273 0.85891 0.98148 0.94648 1.00035 1.18908 1.10317 0.26442 0.39836 0.41222 1.13277 0.85882 0.99083 0.93745 0.92900 1.28727 1.06580 0.22993 0.41310 0.37605 1.15909 0.83109 0.81780 0.77000 0.94674 1.03835 1.14044 0.09097 0.22220 0.44612 1.15959 0.83055 0.88508 0.63811 0.94787 0.98780 0.99250 0.04374 0.13318 0.28649 1.17430 0.81386 0.75128 0.41413 0.90118 0.89388 0.83021 -0.32458 -0.06162 0.18555 1.17435 0.81395 0.76376 0.27374 0.86069 0.92119 0.79764 -0.11216 -0.01176 0.16074 1.17440 0.81378 0.73736 0.75119 0.88072 0.89984 0.80305 0.02018 0.02084 0.26989 1.17420 0.81398 0.72762 0.70011 0.88306 0.78986 0.93876 0.06957 -0.01772 0.28098 1.17438 0.81399 0.75522 0.53708 0.93939 0.91352 0.76118 0.16896 0.01433 0.22092 1.17437 0.81412 0.76125 0.33814 0.82305 0.86446 0.89009 -0.07836 0.09152 -0.08265 1.17435 0.81410 0.75130 0.54166 0.94208 0.90106 0.78008 0.16206 -0.02404 0.21769 1.17440 0.81414 0.75394 0.53466 0.91123 0.92947 0.76855 0.04910 0.08393 0.23576 1.17444 0.81414 0.75874 0.53378 0.90361 0.94082 0.75111 -0.00416 0.13358 0.22178 1.17437 0.81407 0.75170 0.56147 0.90791 0.84100 0.87035 0.06862 0.22886 0.19750 1.17436 0.81404 0.75317 0.53113 0.92788 0.83406 0.86067 0.10724 0.18524 0.15128 1.17440 0.81409 0.75678 0.52261 0.93049 0.82100 0.86123 0.04048 0.12622 0.10272 1.17439 0.81408 0.75585 0.52711 0.90143 0.83457 0.87696 -0.07632 0.20280 0.15935 1.17452 0.81403 0.74697 0.67523 0.77153 0.85859 0.89508 -0.00977 0.18049 0.13337 0.45961 0.18877 0.51399 0.21350 0.51301 0.23361 0.51452 0.24555 0.51425 0.24503 0.51198 0.22682 0.51300 0.20729 0.51146 0.23260 0.51151 0.23233 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 Br S O O 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 0.025372 0.344933 -0.287206 -0.221017 -0.462809 0.095081 0.421809 0.357854 -0.371245 -0.360424 -0.298972 0.404014 -0.260351 -0.255193 -0.227839 -0.415846 -0.339063 -0.150025 -0.170221 -0.240046 0.351624 0.272510 0.253387 0.239934 0.240724 0.261197 0.279708 0.255949 0.256163 0.00000 -7.10274175e-01 -2.35140128e+00 2.45398565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8053 -5.9767 0.6237 6.2745 -142.1134 -136.7502 -130.2259 -20.4031 -3.1053 4.9679 -5.7502 -0.3870 6.1372 -20.4031 -3.1053 4.9679 132.1453 -106.4401 14.3711 7.7834 -52.6214 18.2166 21.6160 16.2193 13.9116 -8.1432 -8370.8757 -2734.4629 -366.2003 -291.1052 -126.2663 -299.8783 -51.0888 -63.0974 -22.5413 -1868.3868 -1419.0232 -521.1600 81.0932 -37.3462 6.5340 0 -1209.1036379 5.886E-9 4.195E-5 -4.2751312,-0.2877487,4.56288,-15.1692092,-2.3086909,3.6935419 C01 [X(C14H9Br1N2O2S1)] -0.7102742 -2.3514013 0.2453986 @ -0.000003653 -0.000001120 -0.000002298 0.000015867 0.000016649 -0.000012256 0.000157744 -0.000109592 -0.000050077 0.000091348 0.000025138 -0.000021915 -0.000060411 -0.000006939 -0.000056012 -0.000240803 0.000067177 0.000088725 0.000006800 0.000003501 -0.000034934 0.000066455 -0.000016347 0.000040617 -0.000027310 -0.000012511 0.000020777 -0.000051317 -0.000013723 0.000003296 0.000009093 -0.000005347 -0.000015500 0.000038246 0.000028722 0.000060895 -0.000008883 0.000005448 -0.000000897 0.000009080 -0.000004260 -0.000000131 -0.000009436 -0.000002388 0.000003506 -0.000004301 -0.000017068 -0.000022192 -0.000038964 -0.000015019 -0.000012584 -0.000026202 -0.000011267 0.000002810 0.000010573 -0.000005228 -0.000004604 0.000039322 0.000026867 0.000018038 0.000009924 0.000027831 0.000001511 -0.000000808 -0.000002185 -0.000007143 -0.000005535 -0.000001397 -0.000008364 0.000004109 0.000007094 0.000004032 -0.000003738 0.000006635 -0.000005725 0.000005362 -0.000003555 0.000001866 0.000007806 0.000005690 0.000004639 0.000010328 -0.000001171 -0.000003113 -0.000000695 0.000008367 0.000007033 340.1309999999998 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000154006 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9BrN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1309999999998 0 1 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25683.inp" -scrdir="/scratch/" chk=000154006-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 000154006 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 79 32 16 16 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 78.9183361 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000048 0.018019 0.005562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.440587e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.9554374267 227 523 227 73 73 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 29 29 29 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 0 340.1309999999998 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.799426 0.000000 8.359578 4.004703 0.000000 10.260428 2.942594 2.306792 0.000000 6.201620 4.042770 2.650802 4.248191 0.000000 9.010771 2.774726 1.330297 1.297295 2.958466 0.000000 7.395501 2.725635 4.309113 4.690886 2.561257 3.739464 0.000000 7.198777 2.734110 2.878583 3.670760 1.378843 2.523690 1.466484 0.000000 8.766426 1.814573 4.825542 4.492487 3.742076 3.893249 1.432414 2.407727 0.000000 8.489932 1.811871 2.348552 2.334814 2.430289 1.408903 2.376193 1.418064 2.517377 0.000000 6.708445 4.065744 5.458947 6.089328 3.222536 5.071434 1.424283 2.611271 2.453371 3.758531 0.000000 4.780568 5.248453 3.860673 5.603922 1.423541 4.322740 3.232986 2.533454 4.601591 3.769418 3.325205 0.000000 9.439406 2.856937 6.231297 5.746165 5.009278 5.265131 2.485620 3.741377 1.409470 3.913185 2.857240 5.685437 0.000000 7.553590 4.610679 6.719518 7.053787 4.613383 6.173462 2.447901 3.853063 2.803677 4.789328 1.405300 4.691916 2.458475 0.000000 8.884667 4.137818 7.049553 6.912664 5.350403 6.257223 2.840616 4.294254 2.422150 4.853897 2.457984 5.709724 1.409397 1.421828 0.000000 4.244422 6.445798 4.430047 6.470925 2.437395 5.184965 4.469087 3.721500 5.854001 4.860907 4.407866 1.419396 6.918780 5.727670 6.854391 0.000000 4.245441 5.593073 4.873297 6.337344 2.491841 5.131843 3.384982 3.130378 4.695156 4.393806 3.190209 1.420068 5.579616 4.370568 5.430684 2.451238 0.000000 2.924991 7.685279 5.753194 7.806047 3.737666 6.526486 5.508408 4.953804 6.929871 6.163720 5.174305 2.457487 7.872106 6.363583 7.616680 1.410324 2.833154 0.000000 2.924321 6.981107 6.104235 7.697097 3.771563 6.485371 4.663356 4.522284 5.975034 5.800278 4.173064 2.454676 6.715292 5.161732 6.353029 2.828065 1.409999 2.457489 0.000000 1.960192 7.901553 6.464610 8.333211 4.241664 7.072734 5.571978 5.261576 6.965657 6.543986 5.058439 2.820389 7.767534 6.099663 7.379727 2.433351 2.436471 1.410845 1.411375 0.000000 6.712013 4.284541 1.782945 3.756431 1.044663 2.482068 3.400798 2.007365 4.391443 2.495037 4.216475 2.125225 5.740083 5.589517 6.231364 2.722649 3.302897 4.078880 4.488462 4.784540 0.000000 5.708072 4.912095 5.551815 6.566455 3.028844 5.423690 2.190247 2.910680 3.451438 4.253839 1.092348 2.709635 3.949325 2.166444 3.444696 3.599088 2.570800 4.209679 3.358699 4.090615 4.051344 0.000000 10.506887 3.046613 6.827018 5.982257 5.920743 5.728190 3.477816 4.590841 2.183701 4.482504 3.951662 6.694412 1.094512 3.453352 2.180957 7.942807 6.598529 8.932699 7.752176 8.832991 6.563644 5.043641 0.000000 7.337559 5.704046 7.617533 8.099616 5.335850 7.168513 3.438701 4.763987 3.898096 5.806927 2.165485 5.169511 3.444979 1.094597 2.182038 6.051295 4.730063 6.479000 5.250278 6.103003 6.345023 2.487540 4.351816 0.000000 9.612471 5.023340 8.126756 7.881617 6.436330 7.295296 3.935586 5.388464 3.417051 5.900535 3.445145 6.737325 2.170154 2.184419 1.095041 7.850797 6.377161 8.537037 7.191682 8.225466 7.324454 4.341536 2.507887 2.509377 0.000000 5.098110 6.559115 4.134249 6.279315 2.649133 5.029113 4.852260 3.945408 6.161496 4.901385 4.945950 2.179817 7.292358 6.279415 7.333227 1.095133 3.443208 2.173313 3.923185 3.427127 2.602708 4.226200 8.274917 6.660161 8.348203 0.000000 5.091737 4.998531 4.934995 6.031618 2.746474 4.931878 2.940539 2.913961 4.065313 4.054900 2.883931 2.186274 4.881671 3.934753 4.811294 3.445786 1.094098 3.926540 2.168002 3.425567 3.602170 2.616540 5.845668 4.415484 5.742078 4.351681 0.000000 3.030921 8.608116 6.402697 8.558135 4.611468 7.291322 6.476919 5.876792 7.897698 7.036124 6.124240 3.448071 8.843519 7.286389 8.565348 2.175989 3.926606 1.093465 3.448597 2.181213 4.810607 5.131772 9.905753 7.340940 9.469226 2.504132 5.019873 0.000000 3.027952 7.473624 6.951536 8.379533 4.660956 7.224544 5.176559 5.227241 6.374390 6.466898 4.585767 3.445373 6.960027 5.356860 6.499889 3.921599 2.174214 3.447926 1.093647 2.180834 5.416790 3.875450 7.960476 5.340731 7.236497 5.016730 2.494548 4.351894 0.000000 C14H9BrN2O2S 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 0 340.1309999999998 AuxInfo=1/0/N:14,15,11,13,18,19,16,17,20,12,7,9,8,10,1,5,6,3,4,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:29BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5s7;s2s7;s2s6s8;s7;s5;s9;s11;s13s14;s12;s12;s16;s17;s1s18s19;s5;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4539115 0.1101738 0.0912918 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= 10011 NPrTT= 50834 LenC2= 8911 LenP2D= 28817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.65D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1208.67282766219 -1208.49040847936 0.182419182822 -1209.00898081896 -0.518572339593 -1208.94734664976 0.061634169192 -1208.98092129401 -0.033574644247 -1209.09369695021 -0.112775656199 -1209.10069896385 -0.007002013637 -1209.10331545815 -0.002616494297 -1209.10360047574 -0.000285017599 -1209.10364173524 -0.000041259492 -1209.10364525694 -0.000003521707 -1209.10364570156 -0.000000444612 -1209.10364576174 -0.000000060188 -1209.10364577395 -0.000000012210 -1209.10364577451 -0.000000000555 -1209.10364577453 -0.000000000020 -1209.10364577457 -0.000000000046 -1209.10364577 17 1.195380689048e+03 -5.861362511684e+03 1.940922739434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950730. IVT= 176287 IEndB= 176287 NGot= 939524096 MDV= 604499429 LenX= 604499429 LenY= 604447459 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523575 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340783438. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.25D-14 1.11D-09 XBig12= 1.70D+03 3.26D+01. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.25D-14 1.11D-09 XBig12= 1.22D+03 1.28D+01. 87 vectors produced by pass 2 Test12= 1.25D-14 1.11D-09 XBig12= 4.88D+00 4.22D-01. 87 vectors produced by pass 3 Test12= 1.25D-14 1.11D-09 XBig12= 8.72D-03 8.83D-03. 81 vectors produced by pass 4 Test12= 1.25D-14 1.11D-09 XBig12= 3.02D-06 1.69D-04. 21 vectors produced by pass 5 Test12= 1.25D-14 1.11D-09 XBig12= 2.75D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.11D-09 XBig12= 6.08D-14 4.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 456 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.563 23.220 244.906 21.507 -9.764 102.923 827.515 145.282 577.367 96.234 -22.244 197.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2409.700S Fri Sep 1 07:11:23 2017 -88.14216 -18.79072 -18.79040 -14.20486 -14.06281 -10.00562 -9.99244 -9.98337 -9.98076 -9.97236 -9.95846 -9.94313 -9.94259 -9.94195 -9.94068 -9.94032 -9.94029 -9.94029 -9.93509 -7.74307 -5.76569 -5.76110 -5.75288 -1.09340 -0.93977 -0.91079 -0.84499 -0.81709 -0.79435 -0.76496 -0.73781 -0.73034 -0.71317 -0.69952 -0.67309 -0.64804 -0.59538 -0.58875 -0.56706 -0.55415 -0.54401 -0.51808 -0.49059 -0.48152 -0.46505 -0.46007 -0.44867 -0.44581 -0.43134 -0.42810 -0.42322 -0.41135 -0.40993 -0.40584 -0.39257 -0.37443 -0.36181 -0.35077 -0.34993 -0.34448 -0.33593 -0.32747 -0.30962 -0.29378 -0.26782 -0.26512 -0.25994 -0.25715 -0.25533 -0.24559 -0.23815 -0.23120 -0.20179 -0.13542 -0.07506 -0.06845 -0.06483 -0.06139 -0.05865 -0.03740 -0.00406 0.01960 0.03469 0.04105 0.04824 0.06471 0.06774 0.07841 0.08166 0.08833 0.09652 0.10890 0.11933 0.12338 0.13303 0.13441 0.13598 0.15426 0.16140 0.16972 0.17288 0.18584 0.19654 0.20820 0.22028 0.22859 0.23061 0.24397 0.25060 0.25803 0.26719 0.27141 0.27843 0.28599 0.29133 0.30061 0.31500 0.31942 0.32425 0.32808 0.32894 0.33380 0.33747 0.34487 0.35298 0.35625 0.35706 0.36307 0.36483 0.37373 0.37846 0.38237 0.39320 0.39603 0.40181 0.40675 0.40984 0.41901 0.42430 0.42779 0.43904 0.44905 0.45432 0.46777 0.47995 0.48398 0.50395 0.51173 0.51677 0.52727 0.52974 0.54375 0.55621 0.57256 0.58215 0.59100 0.59391 0.60068 0.60939 0.62085 0.62710 0.64523 0.65399 0.67875 0.69029 0.69240 0.71332 0.72516 0.73223 0.74598 0.76696 0.83160 0.83520 0.87140 0.87264 0.89137 0.89950 0.91002 0.92054 0.93515 0.94574 0.95259 0.97597 0.98956 0.99772 1.02561 1.03190 1.10494 1.10906 1.12537 1.13692 1.15374 1.18976 1.19642 1.21985 1.29087 1.32887 1.39858 1.42971 1.44589 1.52863 1.56806 1.73719 5.07303 5.11091 5.22212 7.46443 7.51590 22.24196 22.30189 22.46455 22.48890 22.53255 22.54561 22.55963 22.59465 22.61929 22.65557 22.66309 22.69815 22.74065 22.75574 31.35838 31.52295 41.45957 41.55698 191.79252 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 Br S O O 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 0.025373 0.344911 -0.287203 -0.221020 -0.462738 0.095101 0.421789 0.357758 -0.371162 -0.360446 -0.298951 0.403979 -0.260360 -0.255231 -0.227852 -0.415829 -0.338998 -0.150000 -0.170200 -0.240065 0.351617 0.272500 0.253394 0.239947 0.240722 0.261176 0.279693 0.255940 0.256157 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 Br S O O N N C C C C C C C C C C C C C C 0.025373 0.344911 -0.287203 -0.221020 -0.111121 0.095101 0.421789 0.357758 -0.371162 -0.360446 -0.026452 0.403979 -0.006966 -0.015284 0.012870 -0.154654 -0.059305 0.105939 0.085957 -0.240065 0.00000 8.05207077e-01 2.30565107e+00 3.59431159e-01 3.71563470e+02 2.32198697e+01 2.44905680e+02 2.15070409e+01 -9.76393541e+00 1.02923205e+02 -3.2564 -0.0004 0.0013 0.0014 4.1486 4.3334 29.3437 36.0664 52.7278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3380 36.0627 52.7249 82.1181 100.6096 131.6038 141.7146 147.5412 206.5041 209.2444 238.6337 271.1000 281.5871 324.0903 353.2183 357.4767 382.1263 410.4307 426.8303 457.5727 484.8240 492.7090 498.0633 562.9328 609.3699 623.0415 628.5260 662.6733 674.7204 685.5266 703.6913 734.4685 744.3036 770.7146 783.2912 802.5000 825.1481 833.2809 870.3079 914.0357 953.0393 959.6103 968.0960 992.1057 994.9083 1018.1983 1031.0289 1051.2830 1062.0063 1110.1214 1120.1163 1147.3057 1179.8752 1186.8641 1220.4426 1254.7662 1286.2223 1293.4912 1306.6336 1354.3195 1385.0054 1394.1771 1406.6512 1434.9541 1445.4360 1475.0737 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