Gaussian 09 GINC-KIMIK2029 CBGUSER 000178946 EM64L-G09RevD.01 12-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 334.14629999999977 0 1 AuxInfo=1/0/N:20,18,17,14,11,15,13,6,19,8,16,9,7,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s2s5;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s2;s3s4;s19;s6;s6;s11;s13;s14;s15;s17;s4;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7897.inp" -scrdir="/scratch/" chk=000178946.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 000178946 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 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 20 20 20 16 10 18 19 12 19 28 6 7 10 8 21 22 9 11 9 13 14 12 15 23 15 16 24 17 25 26 17 27 29 30 31 20 32 33 34 1.8923 1.7866 1.8143 1.2266 1.3997 1.3889 1.0177 1.5145 1.4131 1.3838 1.5146 1.094 1.0939 1.4472 1.3848 1.413 1.3839 1.3848 1.396 1.3983 1.0851 1.4055 1.396 1.0851 1.3983 1.0849 1.0791 1.4055 1.0878 1.0932 1.0931 1.0932 1.5083 1.0938 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 12 19 6 6 7 5 5 5 8 8 21 5 5 9 6 6 9 7 7 8 2 2 5 7 7 15 4 4 10 8 8 16 9 9 17 11 11 12 1 1 13 14 14 16 2 2 2 29 29 30 3 3 4 19 19 19 32 32 33 2 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 18 19 28 28 7 10 10 8 21 22 21 22 22 9 11 11 9 13 13 8 14 14 5 12 12 15 23 23 10 15 15 16 24 24 17 25 25 12 26 26 13 17 17 16 27 27 29 30 31 30 31 31 4 20 20 32 33 34 33 34 34 101.5992 127.0415 115.3552 117.6033 110.4954 128.0091 121.4954 101.7509 111.0923 111.169 110.311 110.2269 111.857 108.6255 120.5275 130.8469 110.4985 128.0001 121.5013 108.6296 130.8434 120.527 120.4275 121.6117 117.9607 118.2651 121.5244 120.2105 121.5136 117.6765 120.8099 117.9548 120.402 121.6432 118.2644 121.6332 120.1024 120.9413 113.7628 125.2959 119.6225 119.5672 120.8103 120.9422 118.6654 120.3924 110.3233 109.2733 110.4126 108.7428 109.3058 108.7453 128.2242 120.7428 111.033 109.8499 109.7862 109.8646 108.8899 109.552 108.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 19 19 28 28 12 12 28 28 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 21 21 22 22 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 2 2 5 5 7 7 23 23 4 4 10 10 8 8 24 24 9 9 25 25 1 1 13 13 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 10 10 18 18 18 12 12 12 12 19 19 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 5 12 29 30 31 10 15 10 15 3 20 3 20 8 21 22 8 21 22 9 11 9 11 2 12 2 12 9 13 9 13 9 13 8 14 8 14 15 23 15 23 7 14 7 14 16 24 16 24 17 25 17 25 4 15 4 15 12 26 12 26 11 26 11 26 1 17 1 17 16 27 16 27 14 27 14 27 32 33 34 32 33 34 -89.9975 89.9563 -60.573 179.9216 60.3585 179.993 0.0092 -0.0119 -179.9957 0.0711 179.9953 -179.9238 0.0003 0.0222 117.4248 -117.3165 -179.9602 -62.5576 62.7011 -0.0208 -179.9807 179.9629 0.003 -0.0764 179.9681 179.943 -0.0125 -0.016 179.9637 -117.9814 61.9984 118.0014 -62.0189 0.01 -179.9765 179.9643 -0.0221 0.0105 179.9864 -179.9393 0.0367 0.0046 179.9927 -179.9766 0.0115 -179.9829 -0.0015 -0.0052 179.9762 179.9877 -0.0089 0.0026 -179.994 0.0703 -179.9464 -179.9748 0.0085 -0.0145 179.982 -179.9907 0.0057 179.9889 -0.0071 0.005 -179.991 179.9455 -0.015 -0.0356 -179.9961 -0.0228 -179.9871 179.9739 0.0096 -179.931 0.0327 0.0295 179.9932 119.5536 -0.1603 -119.8664 -60.3771 179.909 60.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 11476 NPrTT= 57399 LenC2= 10091 LenP2D= 32236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 1.99D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00548 0.00720 0.00892 0.01367 0.01543 0.01606 0.01751 0.01837 0.01855 0.01884 0.01932 0.01971 0.02039 0.02056 0.02066 0.02089 0.02095 0.02199 0.02206 0.02213 0.02219 0.02228 0.03142 0.03750 0.04883 0.06537 0.07162 0.07452 0.08477 0.09247 0.09783 0.10250 0.12315 0.14138 0.15972 0.15998 0.16000 0.16000 0.16000 0.16001 0.16036 0.16102 0.16176 0.16380 0.18627 0.20699 0.22293 0.22584 0.22818 0.23190 0.23933 0.24383 0.24633 0.24709 0.24924 0.24999 0.25000 0.25004 0.25164 0.25628 0.26595 0.29841 0.30238 0.31514 0.34247 0.34303 0.34362 0.34383 0.34403 0.34446 0.34449 0.34516 0.35076 0.35373 0.35376 0.35412 0.35923 0.37331 0.37735 0.39953 0.41064 0.42796 0.43323 0.43622 0.44346 0.44672 0.45279 0.45993 0.46709 0.47075 0.47513 0.47898 0.48776 0.58296 0.89446 RFO step: Lambda=-1.28684657D-07. 1 2 3 0.00155467 0.00000276 0.00000000 0.00000266 0.00000074 0.00000074 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 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 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 3.71756 3.50352 3.58954 2.39253 2.67615 2.64205 1.94811 2.87992 2.70045 2.65046 2.88062 2.09133 2.09254 2.78216 2.66644 2.69967 2.65518 2.66864 2.71278 2.66197 2.07021 2.69346 2.67195 2.06743 2.67297 2.06958 2.06248 2.66995 2.06652 2.07901 2.08094 2.07839 2.88871 2.08973 2.07725 2.08954 1.73419 2.25403 1.97538 2.05325 1.92125 2.25753 2.10440 1.79317 1.94713 1.95791 1.96197 1.95455 1.85214 1.89443 2.09377 2.29498 1.92123 2.25006 2.11190 1.89468 2.28962 2.09888 2.09962 2.09796 2.08535 2.09403 2.10895 2.08019 2.05450 2.14232 2.08634 2.05436 2.12251 2.10631 2.08201 2.11611 2.08506 2.10226 2.11863 2.06230 2.07373 2.07373 2.13573 2.08349 2.10294 2.09676 1.91952 1.85666 1.91291 1.92588 1.92551 1.92221 2.16285 2.14094 1.97940 1.94282 1.89591 1.94106 1.89964 1.88374 1.89989 -1.57152 1.59435 -1.01660 -3.10230 1.10313 -3.10675 0.04228 0.07099 -3.06317 0.02315 -3.11851 3.12723 -0.01443 -0.00345 2.10214 -2.10561 3.14109 -1.03651 1.03892 0.00404 -3.13578 -3.14019 0.00317 0.00216 3.11965 -3.13623 -0.01873 0.00160 -3.13962 -2.09375 1.04821 2.10608 -1.03514 -0.00296 3.13971 3.13659 -0.00393 0.00855 -3.13919 -3.13081 0.00464 0.00072 3.14138 -3.14121 -0.00055 3.14098 -0.00139 -0.00020 3.14061 3.14136 -0.00041 0.00095 -3.14083 0.00580 3.14020 -3.11172 0.02268 -0.00439 3.13651 -3.13994 0.00096 3.12281 -0.01810 -0.01121 3.13106 -3.14154 0.00057 0.00082 -3.14025 -0.00058 3.14118 3.14118 -0.00024 -3.14125 0.00017 -0.00018 3.14124 2.09189 0.00056 -2.09001 -1.04963 -3.14097 1.05165 -0.00001 -0.00001 0.00008 -0.00003 0.00007 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -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 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00012 -0.00009 0.00024 0.00000 -0.00001 -0.00005 0.00000 0.00002 0.00006 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00002 -0.00013 0.00004 0.00001 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00020 0.00003 -0.00007 0.00003 0.00003 0.00005 -0.00008 -0.00004 0.00004 -0.00005 -0.00004 0.00005 0.00004 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 -0.00009 0.00000 0.00009 0.00003 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00007 -0.00010 0.00017 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00009 -0.00003 -0.00012 0.00006 0.00007 0.00010 0.00002 -0.00001 0.00001 0.00009 -0.00004 0.00007 -0.00002 -0.00006 -0.00004 0.00064 0.00073 0.00127 0.00127 0.00123 0.00053 0.00061 0.00065 0.00073 0.00022 0.00002 0.00009 -0.00010 -0.00012 -0.00018 -0.00014 -0.00015 -0.00020 -0.00016 0.00013 -0.00008 0.00015 -0.00005 -0.00005 -0.00014 -0.00008 -0.00017 0.00007 0.00007 0.00007 0.00006 0.00002 0.00001 -0.00008 -0.00008 0.00016 0.00015 0.00018 0.00010 -0.00008 -0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00026 0.00018 0.00035 0.00027 -0.00008 -0.00012 -0.00001 -0.00005 -0.00023 -0.00019 -0.00014 -0.00010 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00010 0.00013 0.00029 0.00029 0.00033 0.00000 0.00001 0.00033 -0.00003 0.00021 0.00008 0.00003 0.00005 -0.00008 0.00009 0.00006 -0.00003 -0.00003 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00016 0.00007 0.00001 -0.00006 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00007 -0.00001 0.00007 -0.00001 -0.00008 0.00014 0.00001 -0.00014 0.00000 -0.00009 0.00009 0.00001 -0.00009 0.00000 -0.00020 0.00014 0.00013 0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00004 0.00006 -0.00010 -0.00015 0.00025 -0.00009 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00008 -0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00009 0.00007 0.00009 0.00009 -0.00017 0.00011 -0.00004 -0.00007 -0.00021 0.00014 -0.00005 0.00001 0.00000 0.00011 0.00013 -0.00004 -0.00008 0.00005 0.00001 -0.00017 0.00009 0.00002 0.00000 -0.00137 -0.00193 -0.00054 -0.00053 -0.00071 0.00146 0.00180 0.00118 0.00152 -0.00009 0.00005 0.00020 0.00035 0.00042 0.00014 0.00024 -0.00019 -0.00047 -0.00036 -0.00051 -0.00047 0.00003 0.00008 0.00016 0.00073 -0.00050 0.00006 -0.00017 -0.00023 0.00003 -0.00003 -0.00009 -0.00015 0.00040 0.00034 0.00035 0.00029 -0.00021 -0.00005 -0.00016 0.00001 -0.00013 -0.00008 -0.00007 -0.00002 0.00011 0.00009 0.00004 0.00002 0.00006 0.00005 -0.00001 -0.00001 0.00082 0.00050 0.00026 -0.00007 0.00021 0.00022 0.00005 0.00005 -0.00042 -0.00042 -0.00007 -0.00008 0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00194 0.00179 0.00189 0.00180 0.00165 0.00175 -0.00013 -0.00008 0.00057 -0.00003 0.00020 0.00003 0.00003 0.00006 -0.00001 0.00010 0.00010 -0.00003 -0.00004 0.00006 0.00002 0.00000 0.00000 0.00003 0.00002 0.00011 0.00002 -0.00009 0.00004 0.00005 0.00000 0.00001 -0.00004 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00008 0.00003 0.00006 0.00003 -0.00028 0.00017 -0.00006 -0.00011 0.00003 -0.00004 0.00001 -0.00003 -0.00004 -0.00004 -0.00025 0.00019 0.00016 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00013 0.00019 -0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00005 0.00008 0.00011 -0.00007 -0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00019 0.00024 0.00010 0.00008 -0.00018 0.00011 -0.00006 -0.00005 -0.00029 0.00011 -0.00017 0.00007 0.00006 0.00022 0.00014 -0.00006 -0.00008 0.00015 -0.00003 -0.00010 0.00006 -0.00004 -0.00004 -0.00072 -0.00120 0.00073 0.00074 0.00051 0.00199 0.00241 0.00183 0.00225 0.00013 0.00007 0.00030 0.00024 0.00029 -0.00004 0.00011 -0.00034 -0.00067 -0.00053 -0.00039 -0.00055 0.00018 0.00002 0.00011 0.00058 -0.00058 -0.00011 -0.00009 -0.00016 0.00010 0.00003 -0.00007 -0.00014 0.00032 0.00026 0.00051 0.00044 -0.00003 0.00006 -0.00023 -0.00015 -0.00013 -0.00008 -0.00007 -0.00001 0.00010 0.00011 0.00002 0.00003 0.00006 0.00007 -0.00001 0.00000 0.00108 0.00067 0.00061 0.00020 0.00013 0.00009 0.00004 0.00000 -0.00064 -0.00061 -0.00021 -0.00018 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00204 0.00189 0.00202 0.00209 0.00194 0.00207 3.71743 3.50344 3.59012 2.39250 2.67635 2.64207 1.94814 2.87998 2.70044 2.65057 2.88072 2.09131 2.09250 2.78222 2.66646 2.69967 2.65518 2.66867 2.71280 2.66208 2.07023 2.69337 2.67200 2.06748 2.67298 2.06958 2.06244 2.66999 2.06655 2.07904 2.08096 2.07838 2.88879 2.08976 2.07731 2.08957 1.73391 2.25420 1.97533 2.05314 1.92128 2.25750 2.10440 1.79314 1.94708 1.95787 1.96172 1.95474 1.85230 1.89442 2.09376 2.29500 1.92123 2.25005 2.11191 1.89470 2.28966 2.09882 2.09949 2.09815 2.08530 2.09405 2.10896 2.08017 2.05447 2.14227 2.08642 2.05447 2.12244 2.10628 2.08202 2.11614 2.08503 2.10221 2.11843 2.06254 2.07383 2.07381 2.13555 2.08361 2.10288 2.09670 1.91923 1.85677 1.91274 1.92595 1.92557 1.92243 2.16299 2.14088 1.97932 1.94297 1.89588 1.94096 1.89970 1.88370 1.89985 -1.57224 1.59315 -1.01587 -3.10155 1.10364 -3.10477 0.04469 0.07281 -3.06092 0.02328 -3.11843 3.12753 -0.01418 -0.00315 2.10210 -2.10550 3.14074 -1.03719 1.03840 0.00366 -3.13633 -3.14001 0.00320 0.00226 3.12024 -3.13681 -0.01884 0.00151 -3.13978 -2.09365 1.04824 2.10601 -1.03528 -0.00263 3.13997 3.13710 -0.00349 0.00851 -3.13913 -3.13104 0.00450 0.00059 3.14130 -3.14128 -0.00057 3.14109 -0.00128 -0.00018 3.14064 3.14142 -0.00034 0.00094 -3.14083 0.00688 3.14088 -3.11111 0.02288 -0.00426 3.13660 -3.13990 0.00096 3.12217 -0.01871 -0.01142 3.13088 -3.14152 0.00056 0.00083 -3.14027 -0.00057 3.14117 3.14119 -0.00026 -3.14129 0.00016 -0.00019 3.14126 2.09393 0.00245 -2.08799 -1.04754 -3.13902 1.05372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.008305 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 20 20 20 16 10 18 19 12 19 28 6 7 10 8 21 22 9 11 9 13 14 12 15 23 15 16 24 17 25 26 17 27 29 30 31 20 32 33 34 1.9672 1.854 1.8995 1.2661 1.4162 1.3981 1.0309 1.524 1.429 1.4026 1.5244 1.1067 1.1073 1.4723 1.411 1.4286 1.4051 1.4122 1.4355 1.4087 1.0955 1.4253 1.4139 1.094 1.4145 1.0952 1.0914 1.4129 1.0936 1.1002 1.1012 1.0998 1.5286 1.1058 1.0992 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 12 19 6 6 7 5 5 5 8 8 21 5 5 9 6 6 9 7 7 8 2 2 5 7 7 15 4 4 10 8 8 16 9 9 17 11 11 12 1 1 13 14 14 16 2 2 2 29 29 30 3 3 4 19 19 19 32 32 33 2 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 18 19 28 28 7 10 10 8 21 22 21 22 22 9 11 11 9 13 13 8 14 14 5 12 12 15 23 23 10 15 15 16 24 24 17 25 25 12 26 26 13 17 17 16 27 27 29 30 31 30 31 31 4 20 20 32 33 34 33 34 34 99.362 129.1464 113.1811 117.6423 110.0798 129.347 120.573 102.7411 111.5621 112.18 112.4124 111.9874 106.1196 108.5429 119.9643 131.4927 110.0784 128.9188 121.0028 108.5574 131.1855 120.2571 120.2995 120.204 119.482 119.9789 120.8339 119.1863 117.7141 122.746 119.5385 117.706 121.6111 120.6829 119.2905 121.2442 119.4653 120.4508 121.3883 118.1608 118.8161 118.8158 122.3681 119.3754 120.4893 120.1353 109.9807 106.3786 109.6017 110.3448 110.3234 110.1346 123.922 122.667 113.411 111.3153 108.6274 111.2147 108.8412 107.9304 108.8557 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 19 19 28 28 12 12 28 28 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 21 21 22 22 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 2 2 5 5 7 7 23 23 4 4 10 10 8 8 24 24 9 9 25 25 1 1 13 13 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 10 10 18 18 18 12 12 12 12 19 19 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 5 12 29 30 31 10 15 10 15 3 20 3 20 8 21 22 8 21 22 9 11 9 11 2 12 2 12 9 13 9 13 9 13 8 14 8 14 15 23 15 23 7 14 7 14 16 24 16 24 17 25 17 25 4 15 4 15 12 26 12 26 11 26 11 26 1 17 1 17 16 27 16 27 14 27 14 27 32 33 34 32 33 -90.0414 91.3493 -58.2469 -177.7484 63.2047 -178.0039 2.4223 4.0672 -175.5066 1.3265 -178.6774 179.1772 -0.8266 -0.1975 120.4437 -120.6425 179.9709 -59.3879 59.5259 0.2317 -179.6669 -179.9196 0.1818 0.1236 178.743 -179.6927 -1.0733 0.0918 -179.887 -119.963 60.0582 120.6695 -59.3093 -0.1694 179.8921 179.7133 -0.2252 0.4896 -179.8624 -179.382 0.266 0.0412 179.9876 -179.978 -0.0316 179.9651 -0.0795 -0.0117 179.9438 179.9867 -0.0237 0.0542 -179.9562 0.3323 179.9203 -178.2884 1.2996 -0.2515 179.7087 -179.9052 0.0549 178.9241 -1.0373 -0.6422 179.3964 -179.9973 0.0329 0.0468 -179.923 -0.0335 179.9763 179.9766 -0.0135 -179.9803 0.0099 -0.0105 179.9797 119.8566 0.0321 -119.7488 -60.1396 -179.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.14629999999977 AuxInfo=1/0/N:20,18,17,14,11,15,13,6,19,8,16,9,7,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s2s5;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s2;s3s4;s19;s6;s6;s11;s13;s14;s15;s17;s4;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.691620 0.000000 11.242397 5.403952 0.000000 10.111983 3.081674 2.354116 0.000000 6.479181 2.758794 5.276163 3.680140 0.000000 5.459031 3.239886 6.778292 5.039351 1.514546 0.000000 6.092549 4.086534 5.166389 4.175187 1.413148 2.406159 0.000000 4.135622 4.691123 7.393241 6.015543 2.349905 1.514555 2.323242 0.000000 4.668945 5.056171 6.573459 5.601524 2.323286 2.406109 1.447185 1.413021 0.000000 7.847271 1.786627 4.380606 2.439444 1.383753 2.605706 2.440272 3.711728 3.641439 0.000000 7.207182 4.626002 4.090040 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5.748209 2.862012 5.355210 3.672271 6.431211 7.092740 4.868782 7.639663 7.943552 0.000000 11.443439 4.397298 1.266073 1.398110 4.983348 6.408324 5.269462 7.309761 6.741581 3.787419 4.478028 2.541673 8.713834 7.754174 3.072279 9.493176 9.094115 4.957131 0.000000 12.738097 4.925331 2.455388 2.447402 6.167148 7.483181 6.649238 8.541618 8.112052 4.843628 5.966883 3.829056 9.932118 9.195275 4.571432 10.811321 10.505584 5.394009 1.528639 0.000000 5.841380 3.285406 7.298901 5.359071 2.187909 1.106686 3.181730 2.198824 3.186863 3.008478 4.442539 4.331621 3.021342 4.455178 4.900801 4.319268 4.913373 4.310293 6.711507 7.668669 0.000000 5.829505 3.297068 7.308022 5.391605 2.196100 1.107324 3.189577 2.194036 3.187808 3.019247 4.454582 4.353719 3.010834 4.454378 4.919860 4.310098 4.908134 3.467624 6.738230 7.712345 1.769577 0.000000 7.405311 5.796624 4.687894 4.655508 3.458698 4.605569 2.185335 4.281816 2.952384 3.942663 1.095508 3.446486 5.416714 3.178664 2.165532 5.507379 4.585494 6.392653 5.146468 6.670160 5.313658 5.324058 0.000000 3.023504 6.107802 9.673559 8.010948 4.324054 2.947124 4.541021 2.186903 3.466554 5.582714 5.927775 6.775368 1.094036 3.957873 6.906114 2.185144 3.464130 6.518668 9.304011 10.424964 3.075982 3.062762 6.411456 0.000000 5.096363 7.104327 7.330173 6.917056 4.285333 4.610572 2.954705 3.464211 2.190446 5.411594 3.184479 5.540209 3.959056 1.095173 4.584211 3.431571 2.173509 7.630507 7.656228 9.150749 5.325083 5.326560 2.673836 5.052932 0.000000 9.541422 5.025228 2.177693 2.716160 3.919749 5.427802 3.439969 5.782069 4.796386 3.449902 2.185634 2.165884 7.131601 5.484249 1.091416 7.580503 6.891407 5.640909 2.755256 4.275305 5.974777 5.995600 2.511451 7.956358 5.157135 0.000000 3.012268 8.538360 9.732544 9.026137 5.778118 5.425591 4.791111 3.917428 3.435540 7.122224 5.483193 7.611494 3.460022 2.183173 6.885569 2.177948 1.093556 8.988871 9.930079 11.377368 5.990964 5.985643 5.152187 4.356309 2.508060 7.581514 0.000000 10.503505 2.422181 3.244685 1.030897 3.908573 5.071063 4.730424 6.273236 6.104259 2.511668 4.512375 2.053680 7.623724 7.356610 3.365063 8.636635 8.543053 3.236089 2.086828 2.531602 5.207010 5.263703 5.480750 8.014707 7.557434 3.722147 9.512415 0.000000 9.823872 2.499327 5.180577 3.306664 3.943877 4.615603 4.949759 5.852741 6.004047 3.010926 5.182420 3.393955 7.019735 7.283196 4.518050 8.121583 8.255751 1.100164 4.299513 4.728029 5.068771 4.186793 6.163242 7.238993 7.680755 5.133915 9.257121 2.907881 0.000000 9.981618 2.449569 6.664116 4.522469 4.616384 4.796424 5.892547 6.210126 6.736269 3.825310 6.429899 4.627075 7.189912 8.095045 5.894412 8.462200 8.875905 1.101188 5.624443 5.798497 4.949360 4.180113 7.478229 7.140343 8.679543 6.628147 9.934740 3.804707 1.807034 0.000000 8.409047 2.493889 6.489361 4.469911 3.397259 3.472223 4.547137 4.711181 5.220148 3.052245 5.247682 4.043711 5.674102 6.515908 5.039741 6.868333 7.247153 1.099837 5.690024 6.306494 3.949222 2.731519 6.234689 5.726455 7.131099 5.905189 8.282240 4.095047 1.805689 1.804456 0.000000 12.892552 4.768000 3.181726 2.751731 6.310195 7.534580 6.927037 8.679771 8.362992 4.949764 6.372668 4.121984 10.047268 9.507030 5.019717 10.995464 10.776683 4.891724 2.188279 1.105840 7.757634 7.603977 7.142875 10.471195 9.535508 4.848953 11.683757 2.582916 4.150737 5.169397 5.850297 0.000000 13.584925 6.010004 2.563232 3.366677 7.077389 8.449785 7.418130 9.429630 8.890165 5.804819 6.583284 4.665166 10.830433 9.886881 5.175283 11.638191 11.236570 6.417983 2.149066 1.099232 8.670942 8.708739 7.158439 11.376891 9.739727 4.666387 12.056658 3.601250 5.678978 6.825634 7.305553 1.793411 0.000000 12.855553 4.816899 3.179943 2.750989 6.299903 7.528346 6.894583 8.656234 8.326340 4.958463 6.328412 4.110000 10.022109 9.458618 4.979878 10.958596 10.729406 5.581501 2.186936 1.105738 7.553056 7.810569 7.086810 10.454270 9.478708 4.797301 11.630069 2.573916 5.103292 5.886870 6.548858 1.788415 1.793491 0.000000 0.6968658 0.0867708 0.0782963 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11476 NPrTT= 57399 LenC2= 10026 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 2.19D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1158.09065494805 -1158.08044890987 0.010206038179 -1158.33218694243 -0.251738032557 -1158.34182809254 -0.009641150115 -1158.46356897824 -0.121740885697 -1158.46519065887 -0.001621680632 -1158.46553138605 -0.000340727179 -1158.46566845214 -0.000137066085 -1158.46567296633 -0.000004514191 -1158.46567324994 -0.000000283615 -1158.46567334289 -0.000000092953 -1158.46567335300 -0.000000010102 -1158.46567335371 -0.000000000712 -1158.46567335390 -0.000000000190 -1158.46567335388 0.000000000020 -1158.46567335 15 1.146101193753e+03 -5.777178431617e+03 1.939024600489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=404649192. IVT= 189969 IEndB= 189969 NGot= 939524096 MDV= 541615422 LenX= 541615422 LenY= 541558812 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.78766631e-01 1.25196143e+00 4.27546233e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025918080 0.004706924 -0.000319807 -0.009580466 0.017113768 -0.034851777 0.012426535 -0.051600396 0.008061732 0.004343842 0.001488356 0.001481623 0.009182903 0.006059479 -0.001556383 0.001985364 -0.013229216 0.001368759 0.007632909 0.005173577 -0.001080905 -0.005621556 0.004884886 -0.000512835 -0.005288247 0.006178351 -0.000987376 0.007367480 0.001495082 0.004302799 -0.005905054 -0.001455851 0.000241806 -0.021199246 -0.022756870 0.002254468 0.002187201 0.010643364 -0.001546874 0.005353341 -0.008519001 0.001387663 0.019566631 -0.022100887 0.003335358 -0.010764691 -0.009994215 0.001359418 0.010295452 -0.009022781 0.001502070 -0.000491161 0.003056017 0.023239241 -0.020717270 0.042227486 -0.006746381 -0.007285240 0.001332524 -0.000515676 -0.001421825 0.009545464 -0.002944856 -0.000501743 0.010423394 0.000392488 0.001254303 -0.006375773 0.001012002 0.003874036 0.005570822 -0.000817239 -0.001356948 -0.006545250 0.000954396 -0.014989165 0.003404660 -0.000831015 0.005082751 -0.001868640 0.000363657 -0.001929182 0.007227260 -0.003217058 -0.003063278 -0.002071207 0.005027273 -0.001501489 0.005050790 -0.002811633 0.004227438 0.000174496 0.003961637 -0.003717026 0.006957156 0.003706662 -0.001960368 -0.002673680 0.000400751 -0.003404309 0.005499914 -0.005613988 0.051600396 0.010900685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.48741764263 -1158.48744560365 -0.000027961018 -1158.48744552662 0.000000077033 -1158.48744584768 -0.000000321062 -1158.48744593662 -0.000000088940 -1158.48744594630 -0.000000009682 -1158.48744594752 -0.000000001221 -1158.48744594762 -0.000000000099 -1158.48744594761 0.000000000015 -1158.48744594762 -0.000000000012 -1158.48744595 10 1.144754887650e+03 -5.724617954691e+03 1.913512897236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=404649192. IVT= 189969 IEndB= 189969 NGot= 939524096 MDV= 541615422 LenX= 541615422 LenY= 541558812 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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 -88.105132 -18.745137 -14.046164 -10.015212 -9.969201 -9.965230 -9.948813 -9.936834 -9.931159 -9.928571 -9.924531 -9.923813 -9.923567 -9.923279 -9.921504 -9.921225 -9.917708 -9.909711 -9.909661 -7.705846 -5.729107 -5.724371 -5.714848 -0.957919 -0.872551 -0.824331 -0.792626 -0.761131 -0.738401 -0.729371 -0.703852 -0.686235 -0.680205 -0.647055 -0.641870 -0.606634 -0.584659 -0.569165 -0.543156 -0.522830 -0.512407 -0.488864 -0.467877 -0.448262 -0.427475 -0.419250 -0.417286 -0.412132 -0.408558 -0.402403 -0.401525 -0.393979 -0.382392 -0.378788 -0.372434 -0.366063 -0.358962 -0.351814 -0.344981 -0.343960 -0.332657 -0.326157 -0.320656 -0.311270 -0.296843 -0.290562 -0.267812 -0.255039 -0.240305 -0.232558 -0.230454 -0.222404 -0.210056 -0.190736 -0.078011 -0.061427 -0.047403 -0.046424 -0.037934 -0.007159 0.004416 0.008039 0.042218 0.051055 0.052792 0.056509 0.072796 0.084578 0.091621 0.097863 0.100604 0.115784 0.123702 0.125438 0.127526 0.131496 0.141372 0.151703 0.156961 0.160985 0.166734 0.172672 0.173515 0.177201 0.193997 0.197366 0.199826 0.205849 0.217990 0.221860 0.226316 0.242130 0.246807 0.252467 0.256720 0.260583 0.263388 0.269561 0.278823 0.280294 0.289555 0.296331 0.302818 0.306468 0.311756 0.318562 0.323803 0.330593 0.346288 0.350279 0.353769 0.363379 0.369052 0.374943 0.379019 0.387332 0.391009 0.395704 0.396654 0.397932 0.405083 0.410153 0.419150 0.422321 0.428086 0.439652 0.447353 0.460149 0.462106 0.469774 0.473980 0.484067 0.500213 0.504930 0.515934 0.519593 0.526126 0.536938 0.559301 0.565330 0.587264 0.593829 0.599387 0.613675 0.631024 0.640283 0.653308 0.655933 0.660507 0.685699 0.704577 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21397 0.78368 0.95172 1.35254 1.35578 0.19439 0.52714 0.55936 0.01056 0.02897 0.02199 0.74105 1.22734 0.97827 1.00700 1.07117 0.88577 1.80999 1.79212 1.79293 0.20930 0.21217 0.21211 0.84474 0.61482 0.62434 0.88146 0.43008 0.50672 1.13252 0.85920 0.97349 0.86272 1.32974 1.03405 1.01391 0.44430 0.22653 0.37978 1.15915 0.83110 0.82396 0.74732 0.96435 1.01340 1.14454 0.09934 0.18406 0.46413 1.17438 0.81365 0.75318 0.42101 0.91459 0.90197 0.76656 -0.12973 -0.17206 0.18670 1.17421 0.81411 0.72168 0.67962 0.85122 0.91386 0.93630 0.19343 0.15695 0.25174 1.17432 0.81372 0.75145 0.45622 0.90865 0.91428 0.79691 -0.06830 -0.17458 0.21083 1.17438 0.81374 0.75421 0.43084 0.91562 0.89933 0.76871 -0.09182 -0.14606 0.20137 1.17434 0.81373 0.75348 0.45365 0.91210 0.91743 0.78303 -0.06981 -0.15010 0.21031 1.17433 0.81377 0.71791 0.77870 0.92316 0.82077 0.84820 0.34312 0.06067 0.27045 1.17436 0.81398 0.74849 0.57564 0.92094 0.93776 0.75949 0.09836 0.14672 0.24032 1.17438 0.81396 0.76334 0.32052 0.81970 0.94035 0.80760 -0.06882 -0.34269 0.18298 1.17433 0.81397 0.74837 0.56896 0.91289 0.93453 0.78556 0.00434 0.20561 0.22316 1.17436 0.81403 0.75033 0.54820 0.90963 0.93797 0.77114 0.05593 0.17974 0.24082 1.17434 0.81402 0.75002 0.56269 0.94180 0.91401 0.77038 0.07488 0.13160 0.23371 1.17454 0.81399 0.74904 0.66002 0.75663 0.93461 0.82783 -0.01223 0.04760 0.26699 1.17439 0.81408 0.75470 0.52250 0.92910 0.90878 0.77529 0.03402 0.05568 0.22329 1.17430 0.81434 0.72379 0.81281 0.95522 0.93184 0.79326 0.25691 0.22741 0.14088 1.17458 0.81417 0.79356 0.24975 0.88502 0.84906 0.73432 0.08162 0.05213 0.15889 1.17419 0.81430 0.72481 0.72602 0.88303 0.93093 0.92547 0.17713 0.23633 0.20528 0.50354 0.22976 0.50550 0.24712 0.51524 0.24137 0.51271 0.22446 0.51484 0.23760 0.50387 0.18354 0.51244 0.23799 0.48374 0.20032 0.50722 0.22294 0.50612 0.23562 0.50774 0.22253 0.50520 0.25932 0.50507 0.22838 0.50479 0.25469 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 Br S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.000102 0.158639 -0.256239 -0.431341 0.369757 -0.693109 0.216496 0.279677 0.201828 -0.751087 -0.416057 0.588677 -0.371720 -0.382152 -0.367451 -0.219016 -0.191838 -0.830747 0.206917 -0.797492 0.266698 0.247386 0.243391 0.262824 0.247558 0.312590 0.249574 0.315938 0.269841 0.258260 0.269735 0.235480 0.266557 0.240527 0.00000 -8.69897730e-01 1.34330169e+00 3.13949083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2111 3.4143 0.7980 4.1453 -141.4059 -125.9104 -136.4151 -18.3454 0.9616 3.5810 -6.8288 8.6668 -1.8380 -18.3454 0.9616 3.5810 -275.7759 -62.9354 3.1753 3.9725 38.6931 -8.2865 -53.5840 -18.1078 19.9743 -20.1760 -11279.5057 -1838.3834 -297.1141 -287.1443 113.8898 -49.1349 59.3174 23.5172 20.5116 -2238.3647 -1967.4152 -379.3179 25.7477 -10.2896 29.1765 0 -1158.4874459 3.427E-9 2.459E-5 -5.0770398,6.443523,-1.3664832,-13.6393806,0.7149245,2.6623928 C01 [X(C16H14Br1N1O1S1)] -0.8698977 1.3433017 0.3139491 @ -0.000007451 -0.000004395 0.000000570 0.000016771 -0.000028438 -0.000052648 -0.000028188 0.000032432 -0.000009116 -0.000029311 0.000030796 0.000005921 0.000021167 -0.000047049 -0.000031818 -0.000002901 0.000052418 0.000031196 -0.000017723 0.000008432 -0.000002318 0.000023988 -0.000023539 -0.000004537 -0.000004841 0.000008934 -0.000003070 -0.000049888 0.000053517 0.000002789 0.000023304 0.000004235 -0.000005902 0.000085331 -0.000058152 0.000056695 -0.000027705 -0.000023755 0.000004395 0.000010002 -0.000002245 -0.000003043 -0.000048923 0.000020866 -0.000014022 0.000051193 0.000009276 -0.000004127 -0.000036234 0.000008261 -0.000005199 0.000019959 0.000040850 0.000073635 0.000005648 -0.000052322 -0.000010310 -0.000012736 0.000028974 0.000020791 0.000011002 -0.000017881 0.000004037 -0.000012904 -0.000009785 -0.000002993 -0.000001456 -0.000001527 -0.000004888 0.000002289 0.000002752 0.000001861 0.000001917 -0.000000839 -0.000004196 0.000020934 0.000004361 -0.000001948 0.000000509 -0.000003381 -0.000002718 -0.000005109 -0.000005499 -0.000048273 -0.000000089 -0.000008499 0.000006062 -0.000006578 0.000001063 0.000009031 -0.000003141 -0.000010524 -0.000001724 0.000002539 0.000010329 -0.000008838 -0.000010188 -0.000006774 0.000006846 0.000008815 -0.000012889 -0.000002140 334.14629999999977 AuxInfo=1/0/N:20,18,17,14,11,15,13,6,19,8,16,9,7,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s2s5;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s2;s3s4;s19;s6;s6;s11;s13;s14;s15;s17;s4;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000178946 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14BrNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.14629999999977 0 1 AuxInfo=1/0/N:20,18,17,14,11,15,13,6,19,8,16,9,7,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s2s5;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s2;s3s4;s19;s6;s6;s11;s13;s14;s15;s17;s4;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9120.inp" -scrdir="/scratch/" chk=000178946-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 000178946 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 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000086 0.000025 0.022500 0.006055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.8626877426 237 543 237 74 74 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 34 34 34 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 0 334.14629999999977 AuxInfo=1/0/N:20,18,17,14,11,15,13,6,19,8,16,9,7,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s2s5;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s2;s3s4;s19;s6;s6;s11;s13;s14;s15;s17;s4;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.889706 0.000000 11.544218 5.383055 0.000000 10.292224 3.046860 2.352301 0.000000 6.605629 2.833423 5.387757 3.724973 0.000000 5.567768 3.331033 6.892215 5.084154 1.523986 0.000000 6.214628 4.172277 5.336640 4.251407 1.429015 2.420748 0.000000 4.230768 4.796113 7.570008 6.095722 2.381367 1.524361 2.355251 0.000000 4.765621 5.163731 6.779596 5.698143 2.355366 2.420710 1.472257 1.428606 0.000000 7.995085 1.853984 4.411511 2.440729 1.402565 2.645775 2.459304 3.764536 3.686870 0.000000 7.357117 4.701163 4.268876 3.771751 2.459115 3.755265 1.411017 3.742142 2.628903 2.847199 0.000000 8.925758 2.859353 2.999166 1.416155 2.451489 3.918267 2.836076 4.769117 4.288317 1.435541 2.459863 0.000000 2.924158 5.968850 8.965655 7.488851 3.765564 2.643658 3.691777 1.405060 2.466359 5.125182 5.029011 6.172670 0.000000 4.251120 6.566369 7.604765 6.845403 3.742346 3.758298 2.626779 2.463391 1.412183 5.022254 3.337018 5.431835 2.863939 0.000000 8.631601 4.184446 2.916695 2.494127 2.828709 4.336831 2.441649 4.746783 3.866006 2.471800 1.408657 1.425317 6.118539 4.726021 0.000000 1.967246 7.198290 9.577093 8.369926 4.729629 3.881225 4.249949 2.412624 2.798428 6.131117 5.398516 6.988343 1.413938 2.440819 6.664393 0.000000 2.923297 7.471625 8.997652 8.115051 4.743830 4.332777 3.864030 2.824047 2.439162 6.111355 4.729750 6.700065 2.476778 1.414477 6.101393 1.412877 0.000000 9.257886 1.899504 5.893124 3.776422 3.636307 3.994620 4.848731 5.353323 5.748210 2.862013 5.355211 3.672271 6.431211 7.092741 4.868782 7.639663 7.943553 0.000000 11.443438 4.397298 1.266074 1.398110 4.983348 6.408324 5.269462 7.309761 6.741581 3.787418 4.478029 2.541672 8.713834 7.754173 3.072278 9.493176 9.094115 4.957131 0.000000 12.738096 4.925330 2.455389 2.447402 6.167148 7.483180 6.649238 8.541618 8.112052 4.843627 5.966883 3.829055 9.932117 9.195275 4.571432 10.811321 10.505583 5.394009 1.528639 0.000000 5.841380 3.285407 7.298901 5.359070 2.187909 1.106686 3.181730 2.198824 3.186863 3.008478 4.442539 4.331621 3.021342 4.455178 4.900801 4.319268 4.913373 4.310294 6.711507 7.668668 0.000000 5.829505 3.297069 7.308022 5.391605 2.196101 1.107323 3.189577 2.194036 3.187809 3.019248 4.454583 4.353719 3.010834 4.454378 4.919860 4.310098 4.908134 3.467625 6.738230 7.712345 1.769577 0.000000 7.405311 5.796625 4.687893 4.655507 3.458698 4.605569 2.185335 4.281816 2.952384 3.942663 1.095508 3.446486 5.416714 3.178664 2.165531 5.507379 4.585494 6.392653 5.146468 6.670159 5.313657 5.324058 0.000000 3.023504 6.107802 9.673559 8.010947 4.324054 2.947124 4.541021 2.186903 3.466553 5.582714 5.927775 6.775369 1.094036 3.957873 6.906114 2.185144 3.464131 6.518669 9.304011 10.424964 3.075982 3.062762 6.411457 0.000000 5.096363 7.104328 7.330172 6.917056 4.285333 4.610573 2.954706 3.464212 2.190446 5.411595 3.184479 5.540209 3.959057 1.095173 4.584211 3.431571 2.173509 7.630508 7.656228 9.150748 5.325083 5.326561 2.673836 5.052933 0.000000 9.541422 5.025228 2.177692 2.716159 3.919749 5.427803 3.439969 5.782069 4.796387 3.449902 2.185635 2.165885 7.131601 5.484250 1.091416 7.580503 6.891407 5.640909 2.755256 4.275305 5.974777 5.995601 2.511451 7.956358 5.157135 0.000000 3.012268 8.538360 9.732543 9.026137 5.778118 5.425591 4.791111 3.917428 3.435539 7.122224 5.483192 7.611494 3.460022 2.183172 6.885569 2.177948 1.093555 8.988871 9.930078 11.377368 5.990964 5.985643 5.152187 4.356309 2.508059 7.581514 0.000000 10.503505 2.422181 3.244685 1.030896 3.908573 5.071062 4.730424 6.273236 6.104259 2.511667 4.512375 2.053679 7.623723 7.356610 3.365062 8.636634 8.543053 3.236089 2.086828 2.531602 5.207010 5.263703 5.480749 8.014707 7.557434 3.722147 9.512414 0.000000 9.823872 2.499327 5.180577 3.306664 3.943877 4.615602 4.949758 5.852741 6.004048 3.010926 5.182421 3.393955 7.019735 7.283196 4.518050 8.121583 8.255751 1.100164 4.299514 4.728029 5.068771 4.186794 6.163243 7.238993 7.680755 5.133915 9.257121 2.907880 0.000000 9.981618 2.449568 6.664116 4.522469 4.616384 4.796423 5.892546 6.210126 6.736269 3.825310 6.429899 4.627075 7.189911 8.095045 5.894412 8.462200 8.875905 1.101188 5.624443 5.798496 4.949360 4.180112 7.478229 7.140343 8.679543 6.628146 9.934739 3.804707 1.807033 0.000000 8.409047 2.493889 6.489361 4.469910 3.397259 3.472222 4.547136 4.711181 5.220148 3.052245 5.247682 4.043710 5.674102 6.515908 5.039741 6.868333 7.247153 1.099837 5.690024 6.306494 3.949222 2.731519 6.234690 5.726455 7.131100 5.905189 8.282240 4.095047 1.805689 1.804456 0.000000 12.892551 4.767999 3.181726 2.751731 6.310195 7.534580 6.927036 8.679771 8.362993 4.949763 6.372669 4.121983 10.047267 9.507030 5.019716 10.995464 10.776683 4.891724 2.188279 1.105840 7.757633 7.603977 7.142875 10.471195 9.535507 4.848952 11.683756 2.582916 4.150737 5.169396 5.850297 0.000000 13.584925 6.010005 2.563233 3.366677 7.077389 8.449786 7.418130 9.429630 8.890166 5.804819 6.583284 4.665166 10.830433 9.886881 5.175283 11.638192 11.236571 6.417984 2.149067 1.099233 8.670943 8.708740 7.158439 11.376892 9.739727 4.666387 12.056657 3.601251 5.678979 6.825634 7.305554 1.793411 0.000000 12.855553 4.816899 3.179944 2.750989 6.299904 7.528346 6.894583 8.656234 8.326341 4.958462 6.328413 4.110000 10.022108 9.458618 4.979877 10.958596 10.729406 5.581501 2.186936 1.105737 7.553056 7.810569 7.086809 10.454270 9.478709 4.797301 11.630068 2.573916 5.103292 5.886870 6.548858 1.788415 1.793492 0.000000 C16H14BrNOS 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 0 334.14629999999977 AuxInfo=1/0/N:20,18,17,14,11,15,13,6,19,8,16,9,7,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s2s5;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s2;s3s4;s19;s6;s6;s11;s13;s14;s15;s17;s4;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6968657 0.0867708 0.0782963 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= 11476 NPrTT= 57399 LenC2= 10026 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 2.19D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1158.13009205446 -1158.06001017897 0.070081875489 -1158.33921544355 -0.279205264585 -1158.40933937083 -0.070123927279 -1158.48536906772 -0.076029696891 -1158.48704638934 -0.001677321613 -1158.48727527294 -0.000228883607 -1158.48743969294 -0.000164420001 -1158.48744731375 -0.000007620807 -1158.48744762431 -0.000000310560 -1158.48744774057 -0.000000116256 -1158.48744775393 -0.000000013363 -1158.48744775477 -0.000000000840 -1158.48744775487 -0.000000000103 -1158.48744775486 0.000000000014 -1158.48744775485 0.000000000005 -1158.48744775 16 1.144754829018e+03 -5.724617754896e+03 1.913512790381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=404649580. IVT= 190357 IEndB= 190357 NGot= 939524096 MDV= 541615034 LenX= 541615034 LenY= 541558424 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523515 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=404469595. 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.00D+03 2.61D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.55D+02 2.34D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D+00 1.97D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.21D-03 4.70D-03. 85 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.79D-07 6.36D-05. 18 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.17D-11 3.52D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.58D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.740 4.376 216.959 0.119 -5.725 104.528 678.302 24.795 463.530 1.593 -30.835 176.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2934.700S 2017-09-12T18:42:40.000+02:00 -88.10513 -18.74514 -14.04616 -10.01521 -9.96920 -9.96523 -9.94882 -9.93683 -9.93116 -9.92857 -9.92453 -9.92382 -9.92357 -9.92328 -9.92150 -9.92123 -9.91771 -9.90971 -9.90966 -7.70585 -5.72911 -5.72437 -5.71485 -0.95792 -0.87255 -0.82433 -0.79263 -0.76113 -0.73840 -0.72937 -0.70385 -0.68624 -0.68021 -0.64706 -0.64187 -0.60663 -0.58466 -0.56917 -0.54316 -0.52283 -0.51241 -0.48886 -0.46788 -0.44826 -0.42748 -0.41925 -0.41729 -0.41213 -0.40856 -0.40240 -0.40152 -0.39398 -0.38239 -0.37879 -0.37243 -0.36606 -0.35896 -0.35181 -0.34498 -0.34396 -0.33266 -0.32616 -0.32066 -0.31127 -0.29684 -0.29056 -0.26781 -0.25504 -0.24031 -0.23256 -0.23045 -0.22240 -0.21006 -0.19074 -0.07801 -0.06143 -0.04740 -0.04642 -0.03793 -0.00716 0.00441 0.00804 0.04222 0.05106 0.05280 0.05651 0.07280 0.08458 0.09162 0.09786 0.10060 0.11578 0.12370 0.12544 0.12752 0.13150 0.14137 0.15170 0.15696 0.16098 0.16673 0.17267 0.17351 0.17720 0.19399 0.19736 0.19982 0.20585 0.21799 0.22185 0.22631 0.24213 0.24681 0.25247 0.25672 0.26057 0.26339 0.26955 0.27882 0.28029 0.28955 0.29633 0.30282 0.30646 0.31174 0.31856 0.32379 0.33059 0.34628 0.35028 0.35377 0.36337 0.36906 0.37494 0.37901 0.38733 0.39100 0.39570 0.39665 0.39793 0.40508 0.41015 0.41914 0.42231 0.42808 0.43965 0.44735 0.46014 0.46210 0.46977 0.47398 0.48406 0.50021 0.50492 0.51593 0.51959 0.52612 0.53694 0.55930 0.56533 0.58726 0.59383 0.59939 0.61368 0.63102 0.64028 0.65331 0.65594 0.66050 0.68570 0.70458 0.73748 0.75109 0.76436 0.76722 0.78894 0.82642 0.83294 0.83643 0.85395 0.87781 0.90724 0.91496 0.92764 0.94133 0.95123 0.96768 0.97385 0.98856 0.99760 1.01549 1.04222 1.04700 1.06081 1.06439 1.07265 1.08107 1.10181 1.13218 1.15998 1.17582 1.19466 1.20339 1.22465 1.23072 1.26724 1.31010 1.34284 1.38512 1.43368 1.46213 1.46858 1.67851 5.13217 5.18941 5.20207 7.48355 7.64823 22.26684 22.40668 22.43316 22.52406 22.53569 22.56659 22.58894 22.60577 22.62216 22.63823 22.67091 22.70587 22.72779 22.75347 22.78959 22.83359 31.49440 41.53785 191.78662 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 Br S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.000098 0.158653 -0.256228 -0.431337 0.369735 -0.693104 0.216493 0.279613 0.201843 -0.751101 -0.416045 0.588652 -0.371703 -0.382143 -0.367417 -0.219011 -0.191843 -0.830745 0.206909 -0.797500 0.266699 0.247393 0.243396 0.262824 0.247557 0.312595 0.249577 0.315932 0.269845 0.258258 0.269731 0.235482 0.266559 0.240529 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 N C C C C C C C C C C C C C C C C -0.000098 0.158653 -0.256228 -0.115406 0.369735 -0.179012 0.216493 0.279613 0.201843 -0.751101 -0.172649 0.588652 -0.108879 -0.134586 -0.054823 -0.219011 0.057734 -0.032910 0.206909 -0.054930 0.00000 -8.86368263e-01 1.32712654e+00 3.35813034e-01 4.13739743e+02 4.37616171e+00 2.16959493e+02 1.19493013e-01 -5.72517491e+00 1.04528203e+02 -85.0877 -7.4234 -4.2150 -0.0009 -0.0007 0.0006 3.2789 27.9001 32.6304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -85.0787 27.8926 32.6041 67.9517 74.5323 74.9226 82.7410 123.7565 134.8521 142.5609 160.1641 188.2852 201.7090 209.6964 243.7573 262.2234 303.7381 316.5475 339.7084 379.4464 417.4900 428.2453 477.1618 511.9597 522.5697 528.1072 559.1688 579.9590 582.4766 619.6198 633.4793 667.6721 688.0480 716.9032 759.6554 763.3386 786.6750 797.9706 826.6540 845.8063 863.3581 874.5285 887.9010 946.2980 959.0013 963.6399 965.2210 984.9221 993.7095 1007.3062 1016.1186 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