Gaussian 09 GINC-KIMIK2064 CBGUSER 000293160 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 289.5130999999999 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,1,2,6,4,5,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23BrClSO1O1NC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s2s8;s9;s10;s1s12s13;s6;s8;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19480.inp" -scrdir="/scratch/" chk=000293160.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 (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 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 11 4 5 6 7 8 15 9 10 11 16 17 12 18 13 19 20 21 14 22 14 23 1.9111 1.7941 1.4499 1.4464 1.7212 1.7329 1.4848 1.0311 1.3981 1.3979 1.5268 1.1202 1.1166 1.3988 1.0972 1.3989 1.0961 1.1057 1.1079 1.397 1.0915 1.3971 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 8 3 3 9 6 6 6 11 11 16 7 7 12 7 7 13 2 2 2 8 8 20 9 9 14 10 10 14 1 1 12 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 6 7 7 8 15 15 9 10 10 11 16 17 16 17 17 12 18 18 13 19 19 8 20 21 20 21 21 14 22 22 14 23 23 12 13 13 121.2965 106.4923 109.2799 106.5359 108.7329 102.9189 117.6767 117.8237 111.4093 119.7668 119.8398 120.3916 109.4534 109.5565 111.959 109.5234 110.241 106.0383 120.0985 120.3072 119.5906 120.0981 120.3356 119.5626 109.3197 107.5052 107.3192 111.6446 112.002 108.8584 118.8396 120.1398 121.0203 118.84 120.1652 120.9945 119.1449 119.1268 121.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 15 15 15 3 3 10 10 3 3 9 9 6 6 6 16 16 16 17 17 17 7 7 18 18 7 7 19 19 9 9 22 22 10 10 23 23 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 8 15 8 15 9 10 9 10 9 10 11 16 17 11 16 17 12 18 12 18 13 19 13 19 2 20 21 2 20 21 2 20 21 14 22 14 22 14 23 14 23 1 13 1 13 1 12 1 12 10.1847 148.1623 -120.5858 17.3918 125.0953 -96.9271 -153.6561 25.8452 -19.2499 160.2513 93.464 -87.0348 -155.7923 -35.687 81.6583 63.695 -176.1997 -58.8544 -179.8304 0.8668 0.6712 -178.6316 179.8419 -0.8614 -0.66 178.6367 -72.2624 168.9187 46.5469 167.6121 48.7932 -73.5786 51.3055 -67.5134 170.1148 -0.1838 179.991 179.124 -0.7012 0.1619 179.959 -179.1403 0.6569 179.81 -0.319 -0.3664 179.5046 -179.7991 0.33 0.4055 -179.4654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 5995 NPrTT= 28984 LenC2= 5433 LenP2D= 17449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 7.76D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00277 0.00452 0.00902 0.01341 0.01794 0.02106 0.02110 0.02114 0.02115 0.02118 0.02121 0.02127 0.02335 0.04714 0.05519 0.05626 0.06003 0.08140 0.08763 0.10277 0.11371 0.12074 0.12426 0.12962 0.15877 0.15972 0.15997 0.15999 0.16089 0.16323 0.17638 0.18096 0.19618 0.21511 0.22012 0.22629 0.23118 0.23492 0.24114 0.24996 0.25190 0.25812 0.27646 0.30352 0.31634 0.32066 0.32904 0.33106 0.33991 0.34113 0.34647 0.34672 0.38042 0.41564 0.41903 0.42355 0.44070 0.45812 0.46002 0.46126 0.47869 0.95927 RFO step: Lambda=-2.37188227D-09. 1 2 3 0.00590434 0.00002238 0.00000000 0.00001936 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.69783 3.58897 3.07808 3.08113 3.53624 3.55956 2.81333 1.96321 2.65159 2.65267 2.88161 2.09115 2.09520 2.67167 2.06884 2.66942 2.06756 2.07837 2.07641 2.66796 2.06572 2.67076 2.06578 2.12942 1.82211 1.89820 1.94477 1.87235 1.76242 1.96783 1.86100 1.95822 2.05522 2.06726 2.16010 1.89039 1.87648 1.98560 1.90103 1.92375 1.88464 2.06028 2.10372 2.11889 2.05976 2.10953 2.11371 1.92285 1.83754 1.83931 1.94898 1.95669 1.95134 2.07769 2.09941 2.10608 2.07837 2.09969 2.10512 2.07696 2.07613 2.13005 0.62620 2.78267 -1.70415 0.45233 2.59547 -1.53124 -2.58732 0.51844 -0.25248 2.85328 1.78514 -1.39228 -2.93203 -0.88031 1.20566 1.24957 -2.98190 -0.89592 3.11727 0.00142 0.01358 -3.10227 -3.11538 0.00585 -0.01193 3.10930 -1.16570 3.08203 0.87670 3.08156 1.04610 -1.15923 1.01685 -1.01860 3.05925 -0.00248 -3.13975 3.11313 -0.02414 -0.00076 3.13934 -3.12193 0.01816 -3.14113 -0.00979 -0.00388 3.12746 -3.14038 0.01146 0.00271 -3.12863 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 0.00001 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 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00007 0.00012 -0.00018 0.00003 -0.00011 -0.00003 -0.00001 0.00001 0.00001 0.00006 0.00004 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00058 -0.00052 0.00078 0.00102 0.00001 -0.00075 -0.00009 0.00049 0.00017 -0.00019 0.00015 0.00004 0.00018 -0.00018 0.00003 -0.00011 -0.00007 0.00013 -0.00002 -0.00006 0.00008 -0.00003 0.00010 -0.00006 -0.00004 -0.00001 -0.00005 0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00602 0.00651 0.00644 0.00693 0.00642 0.00691 0.00300 0.00300 0.00284 0.00285 0.00364 0.00365 0.00145 0.00132 0.00138 0.00076 0.00063 0.00069 0.00003 -0.00013 0.00002 -0.00014 -0.00002 0.00027 -0.00002 0.00028 0.00056 0.00056 0.00049 0.00073 0.00073 0.00066 0.00068 0.00068 0.00061 -0.00002 -0.00007 0.00014 0.00009 0.00002 0.00013 -0.00028 -0.00017 -0.00003 0.00002 0.00002 0.00007 0.00003 -0.00002 -0.00008 -0.00013 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00005 0.00004 -0.00001 -0.00007 0.00001 0.00009 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00007 -0.00003 0.00005 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00056 0.00067 0.00056 0.00068 0.00059 0.00071 -0.00004 0.00002 -0.00006 0.00001 -0.00005 0.00001 0.00080 0.00076 0.00077 0.00065 0.00061 0.00062 0.00004 0.00008 -0.00003 0.00001 -0.00008 -0.00004 -0.00001 0.00003 0.00029 0.00027 0.00033 0.00032 0.00030 0.00036 0.00024 0.00022 0.00028 0.00002 0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00005 -0.00011 0.00010 -0.00018 0.00001 -0.00016 -0.00004 0.00000 0.00001 -0.00002 0.00008 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00062 -0.00050 0.00082 0.00106 0.00001 -0.00082 -0.00008 0.00057 0.00021 -0.00019 0.00017 0.00003 0.00019 -0.00019 -0.00004 -0.00015 -0.00002 0.00019 0.00000 -0.00006 0.00007 -0.00003 0.00009 -0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00658 0.00718 0.00700 0.00761 0.00701 0.00762 0.00295 0.00303 0.00278 0.00285 0.00359 0.00367 0.00225 0.00207 0.00215 0.00141 0.00124 0.00132 0.00007 -0.00005 -0.00001 -0.00013 -0.00010 0.00023 -0.00003 0.00030 0.00084 0.00083 0.00082 0.00105 0.00103 0.00102 0.00092 0.00090 0.00090 0.00000 -0.00004 0.00013 0.00008 0.00007 0.00014 -0.00027 -0.00019 -0.00007 0.00004 -0.00003 0.00008 0.00004 -0.00007 -0.00004 -0.00015 3.69780 3.58902 3.07798 3.08123 3.53606 3.55957 2.81318 1.96317 2.65160 2.65268 2.88159 2.09122 2.09522 2.67167 2.06885 2.66942 2.06755 2.07838 2.07640 2.66795 2.06572 2.67078 2.06578 2.12880 1.82161 1.89903 1.94583 1.87236 1.76160 1.96775 1.86157 1.95842 2.05503 2.06743 2.16013 1.89058 1.87628 1.98557 1.90089 1.92373 1.88483 2.06027 2.10366 2.11896 2.05973 2.10962 2.11366 1.92286 1.83755 1.83928 1.94897 1.95670 1.95135 2.07768 2.09940 2.10610 2.07838 2.09970 2.10510 2.07695 2.07613 2.13006 0.63277 2.78985 -1.69715 0.45993 2.60248 -1.52362 -2.58437 0.52146 -0.24970 2.85613 1.78874 -1.38862 -2.92978 -0.87824 1.20781 1.25098 -2.98066 -0.89460 3.11734 0.00137 0.01357 -3.10240 -3.11548 0.00608 -0.01196 3.10960 -1.16486 3.08285 0.87752 3.08261 1.04713 -1.15820 1.01777 -1.01770 3.06015 -0.00248 -3.13979 3.11326 -0.02406 -0.00069 3.13948 -3.12220 0.01797 -3.14120 -0.00975 -0.00391 3.12754 -3.14035 0.01138 0.00267 -3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.023347 0.005905 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.793676e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 3 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 11 4 5 6 7 8 15 9 10 11 16 17 12 18 13 19 20 21 14 22 14 23 1.9568 1.8992 1.6289 1.6305 1.8713 1.8836 1.4888 1.0389 1.4032 1.4037 1.5249 1.1066 1.1087 1.4138 1.0948 1.4126 1.0941 1.0998 1.0988 1.4118 1.0931 1.4133 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 8 3 3 9 6 6 6 11 11 16 7 7 12 7 7 13 2 2 2 8 8 20 9 9 14 10 10 14 1 1 12 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 6 7 7 8 15 15 9 10 10 11 16 17 16 17 17 12 18 18 13 19 19 8 20 21 20 21 21 14 22 22 14 23 23 12 13 13 122.0067 104.3992 108.7591 111.427 107.278 100.9793 112.7481 106.6275 112.1976 117.7555 118.4454 123.7647 108.3111 107.5143 113.7667 108.921 110.2228 107.9822 118.0451 120.5345 121.4035 118.0158 120.8669 121.1068 110.1714 105.2831 105.3848 111.6683 112.1102 111.8035 119.0429 120.2872 120.6695 119.0819 120.3034 120.6147 119.001 118.9536 122.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 15 15 15 3 3 10 10 3 3 9 9 6 6 6 16 16 16 17 17 17 7 7 18 18 7 7 19 19 9 9 22 22 10 10 23 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 8 15 8 15 9 10 9 10 9 10 11 16 17 11 16 17 12 18 12 18 13 19 13 19 2 20 21 2 20 21 2 20 21 14 22 14 22 14 23 14 23 1 13 1 13 1 12 1 35.8784 159.4352 -97.6404 25.9163 148.7097 -87.7335 -148.2426 29.7043 -14.4661 163.4808 102.2813 -79.7719 -167.993 -50.4382 69.0794 71.5951 -170.8501 -51.3325 178.6063 0.0815 0.7779 -177.7469 -178.498 0.3352 -0.6836 178.1496 -66.7897 176.5872 50.2312 176.5602 59.9371 -66.4189 58.2613 -58.3617 175.2822 -0.1422 -179.8945 178.3691 -1.3831 -0.0433 179.871 -178.8735 1.0408 -179.9736 -0.561 -0.2223 179.1903 -179.9307 0.6565 0.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.5130999999999 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1.403164 5.190534 0.000000 4.238948 6.478708 2.835041 3.171356 4.105164 3.543051 1.403734 4.634757 2.475633 0.000000 9.136100 1.899200 4.147887 4.387666 5.096289 2.442974 5.196639 1.524883 6.146149 5.465562 0.000000 2.915676 7.564293 4.143393 5.214053 4.456765 4.956860 2.415174 6.390697 1.413786 2.849245 7.203271 0.000000 2.916190 7.523665 4.149185 4.548967 5.228616 4.781532 2.414268 5.948364 2.848282 1.412594 6.633016 2.471429 0.000000 1.956807 7.990592 4.642229 5.386432 5.347934 5.347757 2.758902 6.688109 2.435166 2.435903 7.392443 1.411826 1.413307 0.000000 7.391363 2.842387 2.386129 3.611702 2.866623 1.038886 3.263747 2.112892 3.779787 4.137867 2.777196 4.966495 5.243483 5.566550 0.000000 8.550222 3.800517 2.872432 2.454423 4.058311 2.105346 4.215522 1.106587 5.412475 4.416405 2.155027 6.562961 5.769712 6.689639 2.991010 0.000000 9.338703 2.979652 3.135038 3.341264 3.624228 2.185432 4.787607 1.108732 5.665155 5.434348 2.173339 6.968500 6.781793 7.425552 2.480958 1.792028 0.000000 5.108819 6.444091 2.927510 4.356145 2.564302 3.895308 2.174474 5.276150 1.094784 3.457631 6.292388 2.193246 3.942437 3.439376 3.672850 5.642023 5.554086 0.000000 5.104605 6.358825 2.950744 2.762144 4.449116 3.491553 2.177945 4.274698 3.459347 1.094106 5.071702 3.942972 2.188479 3.437714 4.298418 3.830491 5.136859 4.347720 0.000000 10.133279 2.432642 4.967813 4.943463 5.884474 3.417634 6.148949 2.184805 7.162297 6.349936 1.099827 8.241936 7.547784 8.388957 3.789068 2.512311 2.523325 7.298855 5.831820 0.000000 8.546849 2.433426 4.355164 4.593340 5.513758 2.642513 5.026340 2.189498 6.007779 5.064241 1.098788 6.899350 6.097090 6.916010 3.067539 2.560660 3.101622 6.319768 4.646004 1.820624 0.000000 3.018317 8.218950 5.004551 6.173757 5.041158 5.795487 3.413528 7.259116 2.180039 3.942309 8.048447 1.093129 3.459201 2.182343 5.655619 7.517902 7.765805 2.535657 5.036019 9.109288 7.774855 0.000000 3.017584 8.153258 5.013981 5.165260 6.213369 5.530304 3.413006 6.563687 3.941375 2.179167 7.132558 3.458632 1.093165 2.183126 6.080970 6.267541 7.469595 5.035503 2.529503 7.978974 6.486063 4.357452 0.000000 0.7382339 0.1352303 0.1254430 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5995 NPrTT= 28984 LenC2= 5360 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 9.08D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1385.40033279052 -1385.37206544281 0.028267347716 -1385.72899527674 -0.356929833931 -1385.77248981384 -0.043494537106 -1385.87925979633 -0.106769982484 -1385.88130074263 -0.002040946299 -1385.88188253234 -0.000581789710 -1385.88202168492 -0.000139152587 -1385.88202998288 -0.000008297961 -1385.88203024074 -0.000000257856 -1385.88203033817 -0.000000097427 -1385.88203034645 -0.000000008283 -1385.88203034691 -0.000000000456 -1385.88203034700 -0.000000000093 -1385.88203034699 0.000000000008 -1385.88203035 15 1.373850123415e+03 -5.436652689746e+03 1.590885765695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426071. IVT= 112571 IEndB= 112571 NGot= 402653184 MDV= 283952914 LenX= 283952914 LenY= 283921848 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.67640297e-01 -1.24516386e+00 -3.60370749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015908562 -0.005096117 -0.003572343 -0.017462610 0.010029080 -0.031971036 0.022484055 -0.077442790 -0.084180277 -0.040935852 -0.053063218 0.168261667 -0.016054409 0.179572053 -0.053066113 -0.034832074 -0.032152136 -0.019309422 0.052178571 -0.016423613 -0.010127161 0.003458050 -0.004335021 0.010885463 -0.005741965 0.012363636 -0.008435447 -0.006785265 -0.008842352 0.009694467 0.014823864 -0.016121881 0.024952666 0.001701097 0.006060981 -0.005436803 -0.000475601 -0.006326894 0.006135550 0.001706059 -0.000497281 -0.001155574 0.007982041 0.004894875 0.002820244 0.000181377 0.003593164 -0.008706272 0.002735525 -0.003284002 -0.001235315 -0.000371584 -0.000844853 0.001569443 -0.000215201 0.001213507 -0.000091851 0.000365229 0.003320679 -0.000216063 -0.002430485 0.003982580 0.003349626 0.000939567 0.000221378 -0.000550717 0.000841050 -0.000821779 0.000385268 0.179572053 0.036371894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1385.95486011766 -1385.95488418053 -0.000024062876 -1385.95488194013 0.000002240407 -1385.95488444227 -0.000002502143 -1385.95488447783 -0.000000035556 -1385.95488448840 -0.000000010579 -1385.95488449332 -0.000000004918 -1385.95488449356 -0.000000000237 -1385.95488449360 -0.000000000038 -1385.95488449361 -0.000000000009 -1385.95488449 10 1.372246413253e+03 -5.345604620600e+03 1.546748250953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426071. IVT= 112571 IEndB= 112571 NGot= 402653184 MDV= 283952914 LenX= 283952914 LenY= 283921848 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= 15400 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 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 -100.700775 -88.315812 -18.779545 -18.778762 -14.049129 -9.995819 -9.979373 -9.976650 -9.963315 -9.958090 -9.957246 -9.954706 -9.954428 -9.179423 -7.906803 -7.005067 -6.991810 -6.991278 -5.926525 -5.925149 -5.923960 -0.989845 -0.894599 -0.854159 -0.836740 -0.783026 -0.777429 -0.726650 -0.720925 -0.685906 -0.637874 -0.599308 -0.574098 -0.564714 -0.515165 -0.479283 -0.472635 -0.460163 -0.446784 -0.433071 -0.423864 -0.416318 -0.407293 -0.399532 -0.385093 -0.378500 -0.360698 -0.355650 -0.347057 -0.310330 -0.280146 -0.276109 -0.273007 -0.270780 -0.265623 -0.262892 -0.256404 -0.253165 -0.250702 -0.233095 -0.102398 -0.094961 -0.082547 -0.067645 -0.044333 -0.034284 -0.019627 0.000714 0.031803 0.039143 0.045485 0.056053 0.064952 0.088734 0.093442 0.100618 0.120291 0.128358 0.137599 0.144196 0.153574 0.164766 0.179634 0.181879 0.188733 0.199660 0.241005 0.253424 0.264456 0.267786 0.284324 0.295223 0.301762 0.306319 0.311134 0.322671 0.328634 0.332566 0.348519 0.357939 0.360166 0.364533 0.375851 0.380650 0.383634 0.393410 0.403111 0.441727 0.444639 0.457772 0.476456 0.496505 0.515421 0.539021 0.566139 0.571997 0.578450 0.589169 0.594783 0.619345 0.634470 0.683367 0.693361 0.697604 0.701370 0.711363 0.716135 0.762699 0.780699 0.797734 0.814461 0.823187 0.829916 0.879041 0.883769 0.921771 0.932107 0.942943 0.960602 0.980610 0.982829 1.010220 1.033180 1.085501 1.111474 1.145853 1.178325 1.199295 1.298722 1.313630 1.393199 1.413117 1.542416 5.038794 5.081125 5.148395 5.889812 5.899054 5.912186 7.228351 7.529787 8.629401 22.239102 22.456885 22.474751 22.525331 22.576809 22.586875 22.645654 22.731264 31.413709 41.417510 41.430989 191.600276 217.499682 137.017157 121.098251 29.118943 29.118762 22.047911 15.957612 15.953333 15.957931 15.958350 15.954741 15.954735 15.955038 15.955106 21.398307 18.407367 20.479943 20.497055 20.497893 17.469678 17.475735 17.476707 2.554434 2.842943 1.922357 1.437269 1.292084 2.198608 1.633852 1.694950 2.048701 2.343316 1.493188 1.633195 1.708287 1.372472 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2.691549 2.735901 2.749398 3.680502 3.816534 3.989549 4.638783 13.845366 13.873875 13.832753 16.520065 16.535767 16.551202 18.360475 14.747281 34.749810 57.401508 57.408056 57.401879 57.407344 57.380507 57.393660 57.395080 57.382994 80.074745 105.855611 105.853423 495.384195 561.687501 1.372246413253D+03 PT2646.300S 2018-04-24T05:03:41.000+02:00 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 Br Cl S O O N C C C C C C C C H H H H H H H H H 0.055211 -0.014473 1.123328 -0.560193 -0.547982 -0.624635 -0.053451 -0.284395 -0.236904 -0.219571 -0.595191 -0.151343 -0.153523 -0.222418 0.341028 0.256503 0.255074 0.285754 0.273279 0.267073 0.278097 0.265001 0.263731 0.00000 -9.99582 -9.97937 -9.97665 -9.96332 -9.95809 -9.95725 -9.95471 -9.95443 -9.17942 -7.90680 -7.00507 -6.99181 -6.99128 -5.92653 -5.92515 -5.92396 -0.98984 -0.89460 -0.85416 -0.83674 -0.78303 -0.77743 -0.72665 -0.72092 -0.68591 -0.63787 -0.59931 -0.57410 -0.56471 -0.51516 -0.47928 -0.47264 -0.46016 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0.11583 -0.72803 -0.84137 0.92792 1.15615 -0.06677 0.27597 1.38151 -0.23249 0.42039 -0.91995 2.23742 -2.04012 -0.29172 -2.27234 0.17129 -1.68100 1.94606 -0.63630 0.01321 -0.12177 -0.03796 -0.01537 0.00459 -0.00530 -0.54639 -0.50430 -0.01540 -0.05868 0.02634 -0.09907 -0.12023 -0.00634 -0.02954 -0.02050 0.07847 0.00711 -0.03023 0.02806 -0.01756 -0.00337 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21540 0.78636 0.95812 1.34906 1.34890 0.19551 0.52075 0.52910 0.00720 0.02160 0.01996 0.74383 1.22404 0.97392 1.01260 1.08093 0.93104 1.80184 1.80090 1.78462 0.22793 0.22794 0.22917 0.90576 0.89439 0.68788 0.96650 0.95216 0.62286 0.74106 1.22734 0.97810 1.00481 1.14617 0.58925 1.79782 1.79592 1.79661 0.20965 0.20874 0.20877 0.70380 0.69118 0.69813 0.53167 0.37215 0.36567 1.13287 0.85890 0.97973 1.01956 1.22337 1.18373 0.85361 0.49958 0.48200 0.30092 1.13288 0.85888 0.98137 1.01068 1.23388 0.85853 1.16525 0.50186 0.29938 0.47802 1.15976 0.83055 0.85772 0.87492 0.99573 1.01950 0.90877 0.27862 0.38777 0.18762 1.17445 0.81392 0.75200 0.56158 0.78580 0.90669 0.88034 -0.04330 0.03250 0.14579 1.17431 0.81432 0.73544 0.60605 0.81137 0.90145 0.92682 0.04753 0.13432 0.15300 1.17439 0.81406 0.75723 0.54408 0.89870 0.89500 0.81806 0.00699 0.19395 0.14814 1.17440 0.81406 0.75861 0.53343 0.90648 0.86383 0.83988 0.04217 0.09464 0.19373 1.17447 0.81410 0.73487 0.77049 0.96396 0.90735 0.70864 0.24823 0.14692 0.08636 1.17440 0.81410 0.75768 0.51966 0.90198 0.86737 0.84145 0.00802 0.07911 0.19081 1.17440 0.81410 0.75804 0.51824 0.89535 0.88705 0.82826 -0.02345 0.17466 0.13118 1.17456 0.81401 0.75302 0.65678 0.77104 0.89007 0.85495 0.00824 0.11470 0.17173 0.48705 0.19756 0.50329 0.22332 0.50886 0.23819 0.50466 0.19866 0.50660 0.20972 0.50852 0.22035 0.50704 0.21028 0.51015 0.22401 0.51022 0.22533 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 Br Cl S O O N C C C C C C C C H H H H H H H H H 0.048052 -0.068299 0.933155 -0.534279 -0.520728 -0.500951 -0.009768 -0.304600 -0.250616 -0.221241 -0.555399 -0.154571 -0.157827 -0.209108 0.315387 0.273383 0.252945 0.296680 0.283676 0.271132 0.282684 0.265837 0.264454 0.00000 4.51308814e-01 -1.14291618e+00 -2.97253008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1471 -2.9050 -0.7555 3.2134 -103.4622 -107.4515 -114.8129 7.1158 -4.4611 -10.5253 5.1134 1.1240 -6.2373 7.1158 -4.4611 -10.5253 -85.5120 33.5521 88.3689 -12.4800 7.5682 59.0964 6.0491 30.5473 36.8578 3.6977 -6335.5200 -975.1721 -1001.7622 -176.8409 -342.4187 -129.8707 -193.1941 -165.6720 -208.8072 -1178.2088 -1310.0668 -321.9094 -151.6070 -72.7097 -90.1285 0 -1385.9548845 4.885E-9 4.812E-6 3.8016603,0.8356508,-4.6373111,5.2904101,-3.3167176,-7.8253132 C01 [X(C8H9Br1Cl1N1O2S1)] 0.4513088 -1.1429162 -0.297253 @ -0.000001184 0.000006103 -0.000003212 0.000000979 0.000000595 -0.000000805 0.000014172 -0.000010395 0.000019134 0.000002166 -0.000003303 -0.000003159 -0.000007589 0.000006057 0.000003270 -0.000009505 -0.000001752 -0.000010592 -0.000008743 -0.000002036 0.000004367 -0.000004598 -0.000005556 -0.000004018 -0.000001194 0.000000559 -0.000001585 0.000003250 0.000002215 0.000001422 0.000001377 -0.000000291 0.000000630 -0.000003897 0.000006097 0.000000196 0.000001288 0.000002007 -0.000005575 0.000002111 0.000001936 0.000000868 0.000005044 0.000003541 0.000001654 0.000003167 -0.000005921 0.000002922 0.000001944 -0.000004159 -0.000000890 -0.000001044 0.000003814 0.000003647 0.000000423 -0.000002098 -0.000002538 0.000001282 -0.000003415 -0.000001542 0.000001329 -0.000000749 -0.000001325 -0.000002485 0.000006039 0.000001688 0.000001706 0.000000710 -0.000004559 289.5130999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,1,2,6,4,5,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23BrClSO1O1NC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s2s8;s9;s10;s1s12s13;s6;s8;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000293160 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9BrClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.5130999999999 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,1,2,6,4,5,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23BrClSO1O1NC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s2s8;s9;s10;s1s12s13;s6;s8;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20307.inp" -scrdir="/scratch/" chk=000293160-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 (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| 0.000080 0.000030 0.057561 0.020607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.219329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.6550569177 175 391 175 60 60 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 23 23 23 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 0 289.5130999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,1,2,6,4,5,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23BrClSO1O1NC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s2s8;s9;s10;s1s12s13;s6;s8;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.663362 0.000000 6.598985 4.978846 0.000000 7.281510 5.695612 1.628852 0.000000 7.240392 5.475005 1.630461 2.850752 0.000000 7.221625 3.193589 1.871295 2.769632 2.896438 0.000000 4.715709 5.933425 1.883637 2.859130 2.833873 2.896978 0.000000 8.558795 2.815942 2.805820 2.999655 3.741674 1.488751 4.185146 0.000000 4.239217 6.526199 2.824657 4.067755 3.057854 3.776147 1.403164 5.190534 0.000000 4.238948 6.478709 2.835041 3.171357 4.105164 3.543052 1.403733 4.634758 2.475633 0.000000 9.136100 1.899201 4.147887 4.387665 5.096289 2.442973 5.196639 1.524883 6.146149 5.465562 0.000000 2.915676 7.564293 4.143393 5.214054 4.456766 4.956861 2.415174 6.390697 1.413785 2.849244 7.203271 0.000000 2.916191 7.523665 4.149185 4.548968 5.228616 4.781532 2.414267 5.948364 2.848282 1.412593 6.633015 2.471430 0.000000 1.956807 7.990592 4.642229 5.386432 5.347934 5.347757 2.758902 6.688109 2.435166 2.435902 7.392443 1.411826 1.413307 0.000000 7.391363 2.842387 2.386128 3.611702 2.866622 1.038887 3.263748 2.112892 3.779788 4.137868 2.777196 4.966496 5.243483 5.566551 0.000000 8.550221 3.800518 2.872431 2.454422 4.058311 2.105345 4.215521 1.106587 5.412475 4.416405 2.155027 6.562960 5.769711 6.689639 2.991009 0.000000 9.338704 2.979652 3.135039 3.341264 3.624228 2.185432 4.787607 1.108731 5.665156 5.434348 2.173338 6.968501 6.781793 7.425552 2.480958 1.792028 0.000000 5.108819 6.444092 2.927510 4.356146 2.564303 3.895308 2.174475 5.276150 1.094785 3.457631 6.292388 2.193247 3.942438 3.439376 3.672851 5.642023 5.554087 0.000000 5.104605 6.358826 2.950744 2.762145 4.449116 3.491553 2.177944 4.274699 3.459348 1.094107 5.071702 3.942972 2.188478 3.437714 4.298418 3.830491 5.136860 4.347721 0.000000 10.133278 2.432642 4.967813 4.943463 5.884473 3.417633 6.148949 2.184805 7.162298 6.349937 1.099827 8.241936 7.547784 8.388957 3.789068 2.512311 2.523325 7.298855 5.831820 0.000000 8.546849 2.433426 4.355164 4.593339 5.513758 2.642512 5.026339 2.189498 6.007779 5.064240 1.098788 6.899350 6.097090 6.916010 3.067539 2.560659 3.101621 6.319767 4.646003 1.820623 0.000000 3.018318 8.218950 5.004551 6.173758 5.041158 5.795488 3.413528 7.259116 2.180039 3.942309 8.048447 1.093130 3.459202 2.182344 5.655620 7.517902 7.765806 2.535657 5.036020 9.109288 7.774855 0.000000 3.017584 8.153259 5.013981 5.165260 6.213369 5.530303 3.413005 6.563687 3.941375 2.179167 7.132558 3.458632 1.093164 2.183126 6.080970 6.267541 7.469595 5.035503 2.529503 7.978974 6.486063 4.357452 0.000000 C8H9BrClNO2S 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 0 289.5130999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,1,2,6,4,5,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:23BrClSO1O1NC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s2s8;s9;s10;s1s12s13;s6;s8;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7382338 0.1352303 0.1254430 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= 5995 NPrTT= 28984 LenC2= 5360 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 9.08D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 167 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1385.42352608760 -1384.97930129602 0.444224791581 -1385.40584725373 -0.426545957712 -1385.63956092408 -0.233713670348 -1385.92920354748 -0.289642623407 -1385.92976057518 -0.000557027697 -1385.94703019796 -0.017269622775 -1385.95440116770 -0.007370969746 -1385.95473226698 -0.000331099281 -1385.95478809840 -0.000055831420 -1385.95479166787 -0.000003569464 -1385.95479222053 -0.000000552664 -1385.95479224240 -0.000000021869 -1385.95479224658 -0.000000004179 -1385.95479224728 -0.000000000699 -1385.95479224739 -0.000000000111 -1385.95479224738 0.000000000007 -1385.95479225 17 1.372246630591e+03 -5.345604785404e+03 1.546748305647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426355. IVT= 112855 IEndB= 112855 NGot= 402653184 MDV= 283952630 LenX= 283952630 LenY= 283921564 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121320659. 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.58D-15 1.39D-09 XBig12= 3.44D+02 7.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.58D-15 1.39D-09 XBig12= 2.11D+02 4.33D+00. 69 vectors produced by pass 2 Test12= 9.58D-15 1.39D-09 XBig12= 6.61D-01 2.04D-01. 69 vectors produced by pass 3 Test12= 9.58D-15 1.39D-09 XBig12= 9.94D-04 5.43D-03. 62 vectors produced by pass 4 Test12= 9.58D-15 1.39D-09 XBig12= 2.62D-07 8.43D-05. 8 vectors produced by pass 5 Test12= 9.58D-15 1.39D-09 XBig12= 2.98D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 9.58D-15 1.39D-09 XBig12= 4.33D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.742 -18.161 106.368 -3.236 -2.551 133.276 329.585 -45.162 208.240 -7.324 -9.685 334.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.500S 2018-04-24T05:07:58.000+02:00 -100.70078 -88.31581 -18.77954 -18.77876 -14.04913 -9.99582 -9.97937 -9.97664 -9.96331 -9.95809 -9.95725 -9.95471 -9.95443 -9.17942 -7.90680 -7.00507 -6.99181 -6.99128 -5.92652 -5.92515 -5.92396 -0.98984 -0.89460 -0.85416 -0.83674 -0.78303 -0.77743 -0.72665 -0.72093 -0.68591 -0.63788 -0.59931 -0.57410 -0.56471 -0.51516 -0.47928 -0.47263 -0.46017 -0.44678 -0.43307 -0.42387 -0.41632 -0.40729 -0.39953 -0.38509 -0.37850 -0.36070 -0.35565 -0.34706 -0.31033 -0.28014 -0.27610 -0.27301 -0.27077 -0.26563 -0.26289 -0.25640 -0.25316 -0.25070 -0.23310 -0.10240 -0.09496 -0.08255 -0.06765 -0.04433 -0.03428 -0.01962 0.00072 0.03179 0.03910 0.04542 0.05604 0.06495 0.08873 0.09344 0.10062 0.12029 0.12836 0.13759 0.14421 0.15357 0.16477 0.17962 0.18187 0.18874 0.19967 0.24102 0.25341 0.26446 0.26778 0.28432 0.29525 0.30176 0.30633 0.31110 0.32271 0.32866 0.33257 0.34850 0.35793 0.36018 0.36455 0.37584 0.38072 0.38363 0.39343 0.40311 0.44173 0.44463 0.45781 0.47648 0.49649 0.51541 0.53905 0.56609 0.57200 0.57847 0.58918 0.59478 0.61937 0.63450 0.68338 0.69337 0.69763 0.70139 0.71137 0.71614 0.76270 0.78071 0.79776 0.81446 0.82319 0.82992 0.87905 0.88377 0.92176 0.93209 0.94293 0.96061 0.98058 0.98286 1.01024 1.03318 1.08550 1.11147 1.14584 1.17832 1.19930 1.29871 1.31363 1.39321 1.41313 1.54243 5.03879 5.08113 5.14840 5.88983 5.89907 5.91220 7.22835 7.52979 8.62940 22.23910 22.45689 22.47475 22.52533 22.57682 22.58688 22.64565 22.73126 31.41371 41.41752 41.43100 191.60028 217.49968 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 Br Cl S O O N C C C C C C C C H H H H H H H H H 0.048017 -0.068339 0.933228 -0.534295 -0.520799 -0.501088 -0.009537 -0.304391 -0.250744 -0.221343 -0.555340 -0.154603 -0.157845 -0.209081 0.315387 0.273336 0.252908 0.296710 0.283734 0.271112 0.282655 0.265853 0.264465 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 Br Cl S O O N C C C C C C C C 0.048017 -0.068339 0.933228 -0.534295 -0.520799 -0.185702 -0.009537 0.221853 0.045966 0.062391 -0.001573 0.111250 0.106620 -0.209081 0.00000 4.03068576e-01 -1.04908786e+00 5.78767355e-01 2.17741679e+02 -1.81610202e+01 1.06368439e+02 -3.23592720e+00 -2.55070944e+00 1.33275541e+02 -12.7894 -7.5701 -4.6552 -0.0022 -0.0005 0.0011 11.8887 24.6904 28.6290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4813 24.5615 28.4989 48.8346 78.9511 112.0893 139.0074 175.4459 188.6441 214.5555 235.1408 253.0133 297.8043 331.9906 345.4345 367.2502 406.3222 408.7915 487.7467 510.5121 521.7525 595.4166 610.4180 686.7598 705.7494 784.4698 806.7919 829.7272 841.0521 854.6831 929.0396 962.4368 978.1940 979.2034 985.8651 1014.1701 1047.9444 1054.1425 1081.7964 1106.5186 1152.7661 1178.3401 1195.3816 1282.4255 1285.4280 1335.9963 1362.8792 1374.7871 1377.2059 1430.0123 1446.5115 1467.0896 1563.1010 1591.5262 2978.3799 3046.4979 3068.7117 3156.6006 3158.1599 3161.1807 3178.9742 3181.7092 3366.7566 5.2854 6.0856 4.3358 7.4477 8.4516 9.7080 7.3307 8.3002 11.8227 7.5268 5.0628 2.7122 5.5983 5.3012 9.4324 5.4466 3.3331 5.6332 3.6288 4.9283 4.3405 4.8255 7.1036 6.8271 4.0765 1.6943 4.5915 1.3210 1.3596 1.8471 5.9510 1.3437 2.2699 2.4020 2.0733 1.7996 6.9658 1.8252 3.4285 1.3476 1.1097 1.1267 1.2477 1.2291 1.2133 1.1744 1.2835 2.7946 10.8195 1.1018 2.0938 1.0754 6.1151 8.1604 1.0604 1.0980 1.0596 1.0900 1.1117 1.0893 1.0963 1.0975 1.0745 0.0003 0.0022 0.0021 0.0105 0.0310 0.0719 0.0835 0.1505 0.2479 0.2041 0.1649 0.1023 0.2925 0.3442 0.6631 0.4328 0.3242 0.5546 0.5086 0.7568 0.6962 1.0079 1.5595 1.8971 1.1963 0.6143 1.7609 0.5358 0.5666 0.7950 3.0263 0.7333 1.2797 1.3570 1.1873 1.0906 4.5071 1.1950 2.3640 0.9721 0.8688 0.9217 1.0504 1.1910 1.1812 1.2350 1.4046 3.1120 12.0908 1.3275 2.5812 1.3638 8.8029 12.1783 5.5420 6.0041 5.8789 6.3988 6.5328 6.4134 6.5276 6.5462 7.1761 1.3118 0.1539 0.6759 4.0325 4.7371 3.5317 2.1278 2.4909 7.7716 6.1068 4.8882 14.9083 0.4773 12.4668 37.1551 3.6917 0.9901 4.5419 13.8417 42.2576 148.4437 21.9966 0.4872 33.0991 4.6332 164.9967 66.5081 16.8617 30.1317 9.7490 78.7064 0.0559 23.5788 30.6329 13.3675 24.0923 74.5303 2.4199 17.0996 3.6779 1.2456 10.8669 56.5296 1.5703 22.1822 1.3532 4.2488 19.2437 3.4274 10.5269 56.2636 23.6667 35.1710 1.0336 46.7814 4.6551 20.3672 4.1714 8.7734 1.4198 0.3833 3.3903 28.8651 35 17 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.03 0.04 0.02 -0.18 0.16 -0.07 0.00 -0.05 -0.01 0.02 -0.05 -0.01 -0.02 -0.08 -0.02 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.09 -0.11 0.16 -0.03 -0.15 -0.03 0.06 0.12 0.02 0.07 -0.14 0.01 -0.02 -0.13 -0.02 0.06 0.13 0.02 0.02 0.01 0.01 -0.14 0.06 -0.05 0.22 -0.28 0.22 0.05 0.00 0.36 -0.06 -0.25 -0.05 0.09 0.21 0.03 0.15 -0.20 0.14 0.11 -0.25 -0.20 -0.05 -0.22 -0.03 0.10 0.24 0.04 0.08 0.09 -0.01 -0.13 0.07 0.01 0.02 -0.10 0.01 0.04 -0.02 -0.03 0.01 -0.15 -0.02 -0.03 -0.07 0.11 0.01 -0.12 0.00 -0.10 0.09 -0.05 0.04 0.00 0.02 -0.01 -0.21 -0.02 -0.25 0.16 -0.01 0.06 0.06 0.01 0.01 -0.16 -0.02 0.05 -0.02 0.00 0.05 -0.19 0.14 -0.17 0.15 -0.07 0.02 0.10 -0.19 0.05 0.06 0.03 -0.04 -0.31 -0.02 -0.31 0.29 -0.12 -0.36 0.13 0.13 0.09 0.16 0.03 -0.01 -0.22 -0.03 0.00 0.00 0.03 -0.11 0.00 0.09 0.01 0.02 -0.06 -0.02 -0.04 -0.04 0.05 0.07 -0.04 -0.02 0.03 -0.16 0.00 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