Gaussian 09 GINC-KIMIK2029 CBGUSER 000233972 EM64L-G09RevD.01 18-Dec-2017 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 255.45209999999992 0 1 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5656.inp" -scrdir="/scratch/" chk=000233972.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 12 9 5 7 6 8 6 9 14 15 16 8 10 11 17 18 12 19 13 20 13 21 1.9107 1.7804 1.4669 1.3833 1.4535 1.384 1.5329 1.5246 1.1145 1.1046 1.1071 1.4149 1.3971 1.3969 1.1097 1.1085 1.3979 1.0906 1.3995 1.0896 1.3973 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 6 6 9 4 4 4 5 5 15 3 3 8 4 4 7 2 2 2 5 5 17 7 7 12 8 8 13 1 1 10 11 11 12 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 6 9 14 9 14 14 5 15 16 15 16 16 8 10 10 7 11 11 5 17 18 17 18 18 12 19 19 13 20 20 10 13 13 12 21 21 113.9775 113.4142 110.0694 102.3052 106.611 113.1669 111.3984 112.6856 110.0787 107.9926 102.2223 112.6298 112.9708 110.3449 122.3668 116.8483 120.7761 122.0007 117.3767 120.5953 108.2519 108.9505 109.0099 111.1582 112.1394 107.2732 117.5991 120.0412 122.3594 118.876 119.8462 121.2778 118.5764 119.0952 122.3279 119.8155 119.4856 120.6983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 8 6 6 3 3 3 9 9 9 14 14 14 3 3 3 6 6 6 14 14 14 3 3 10 10 3 3 8 8 4 4 7 7 7 7 19 19 8 8 20 20 1 1 10 10 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 7 7 6 6 6 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 9 14 8 10 5 15 16 7 11 4 15 16 4 15 16 4 15 16 2 17 18 2 17 18 2 17 18 4 11 4 11 12 19 12 19 13 20 13 20 1 13 1 13 12 21 12 21 11 21 11 21 43.352 163.9083 -77.6016 -15.2198 165.8552 47.707 -75.6226 167.994 -19.4732 162.4152 -60.6791 59.8977 -174.242 -174.4533 -53.8765 71.9838 57.3585 177.9353 -56.2044 178.9239 59.2994 -60.7802 -62.6924 177.6831 57.6035 64.8252 -54.7993 -174.8789 1.9768 -179.9714 -179.1395 -1.0877 179.531 -0.6646 0.5878 -179.6079 178.7718 -1.3111 0.6323 -179.4506 -179.8989 0.3432 0.3016 -179.4563 0.2825 -179.9843 -179.6334 0.0999 179.4548 -0.2751 -0.7885 179.4815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 4753 NPrTT= 23501 LenC2= 4431 LenP2D= 15235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.42D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00827 0.01476 0.01891 0.01989 0.02020 0.02107 0.02115 0.02119 0.02121 0.02124 0.02160 0.04088 0.04769 0.04867 0.05169 0.05805 0.05993 0.08237 0.11199 0.11594 0.13772 0.15795 0.15999 0.16002 0.16009 0.16124 0.17586 0.18702 0.19820 0.21018 0.22621 0.23086 0.24555 0.24911 0.24992 0.25596 0.28315 0.30360 0.32227 0.32593 0.32787 0.32941 0.33226 0.34647 0.34777 0.34849 0.35648 0.36989 0.39509 0.41922 0.44164 0.45417 0.46046 0.46169 0.46897 0.47936 RFO step: Lambda=-4.50151126D-08. 1 2 0.00027427 0.00000007 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.71145 3.55487 2.81636 2.67290 2.79204 2.66859 2.90335 2.88665 2.09283 2.09459 2.07876 2.68588 2.66390 2.66184 2.07606 2.07830 2.65901 2.06510 2.66754 2.06722 2.66859 2.06500 1.98786 1.97416 1.90963 1.80969 1.89388 1.99702 1.91367 1.93511 1.91963 1.91093 1.84346 1.92245 1.94311 1.92267 2.13146 2.04966 2.10205 2.12922 2.06369 2.09025 1.91137 1.85845 1.86185 1.93461 1.95965 1.93360 2.07184 2.07977 2.13154 2.10201 2.07149 2.10964 2.07389 2.08287 2.12642 2.07352 2.10073 2.10890 0.76957 2.90724 -1.31780 -0.23523 2.90013 0.84149 -1.27325 2.94009 -0.29990 2.84926 -1.09095 1.01688 -3.12814 -3.11241 -1.00458 1.13358 0.98420 3.09203 -1.05299 3.00174 0.95632 -1.21659 -1.20280 3.03497 0.86206 0.97245 -1.07297 3.03730 -0.02293 3.11098 3.12507 -0.02420 -3.12290 0.00870 0.01257 -3.13901 -3.13388 -0.00141 0.01511 -3.13561 -3.13880 0.00823 0.01309 -3.12307 0.00518 3.13804 -3.12709 0.00578 3.12993 -0.00289 -0.01712 3.13324 -0.00001 -0.00002 -0.00003 -0.00009 -0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00003 -0.00006 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00005 0.00005 0.00003 0.00003 0.00007 0.00000 0.00003 -0.00001 0.00004 0.00001 0.00013 0.00011 -0.00006 0.00011 0.00000 -0.00007 0.00009 -0.00007 0.00000 0.00003 0.00000 0.00005 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 -0.00007 0.00005 0.00002 0.00006 0.00017 0.00009 -0.00007 -0.00002 -0.00022 0.00004 -0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00006 0.00003 -0.00009 0.00008 -0.00005 -0.00004 -0.00007 -0.00012 -0.00014 -0.00002 -0.00008 -0.00002 -0.00010 -0.00004 -0.00003 -0.00009 0.00016 0.00023 0.00017 0.00011 0.00018 0.00012 0.00019 0.00026 0.00020 0.00006 -0.00014 0.00020 0.00002 -0.00018 0.00016 0.00003 -0.00017 0.00017 0.00005 0.00010 0.00011 0.00016 -0.00004 0.00002 -0.00010 -0.00004 -0.00003 -0.00002 -0.00008 -0.00006 0.00006 -0.00005 0.00000 -0.00011 -0.00007 0.00004 -0.00008 0.00002 0.00002 -0.00008 0.00013 0.00003 -0.00015 -0.00009 -0.00011 -0.00018 -0.00017 -0.00008 0.00000 -0.00006 -0.00002 0.00004 -0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00007 -0.00006 0.00002 0.00000 0.00003 -0.00013 0.00014 -0.00006 0.00001 0.00004 -0.00004 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00008 0.00005 0.00000 -0.00004 0.00006 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00033 -0.00047 -0.00053 0.00042 0.00020 0.00019 0.00020 0.00014 -0.00010 -0.00019 0.00001 0.00005 0.00007 0.00007 0.00011 0.00013 0.00014 0.00017 0.00019 -0.00030 -0.00028 -0.00030 -0.00034 -0.00033 -0.00035 -0.00031 -0.00029 -0.00031 -0.00023 -0.00014 0.00000 0.00009 0.00021 0.00012 -0.00001 -0.00010 0.00009 0.00002 0.00000 -0.00006 0.00000 -0.00017 0.00010 -0.00008 -0.00018 -0.00008 -0.00010 -0.00001 0.00009 -0.00001 0.00026 0.00016 -0.00009 -0.00016 -0.00008 -0.00024 -0.00015 -0.00013 0.00002 -0.00008 0.00000 0.00004 -0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00020 0.00005 -0.00004 0.00011 0.00003 -0.00020 0.00023 -0.00013 0.00001 0.00007 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00009 0.00009 -0.00001 -0.00001 0.00021 0.00010 -0.00011 0.00004 -0.00020 0.00008 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00007 0.00002 -0.00009 0.00007 -0.00002 -0.00005 -0.00040 -0.00059 -0.00067 0.00040 0.00012 0.00017 0.00010 0.00010 -0.00014 -0.00028 0.00017 0.00028 0.00024 0.00018 0.00029 0.00025 0.00032 0.00043 0.00039 -0.00024 -0.00043 -0.00011 -0.00032 -0.00051 -0.00019 -0.00028 -0.00046 -0.00014 -0.00018 -0.00004 0.00011 0.00025 0.00017 0.00014 -0.00011 -0.00014 0.00006 0.00001 -0.00008 -0.00013 0.00006 -0.00022 0.00009 -0.00019 -0.00024 -0.00004 -0.00019 0.00001 0.00011 -0.00009 0.00039 0.00019 3.71136 3.55470 2.81627 2.67266 2.79189 2.66846 2.90337 2.88656 2.09283 2.09464 2.07874 2.68592 2.66392 2.66185 2.07608 2.07832 2.65902 2.06510 2.66753 2.06721 2.66860 2.06502 1.98806 1.97421 1.90959 1.80980 1.89391 1.99682 1.91389 1.93499 1.91964 1.91101 1.84342 1.92247 1.94307 1.92266 2.13145 2.04970 2.10201 2.12914 2.06378 2.09025 1.91135 1.85866 1.86194 1.93449 1.95969 1.93339 2.07191 2.07972 2.13151 2.10200 2.07149 2.10965 2.07396 2.08289 2.12633 2.07359 2.10071 2.10885 0.76917 2.90665 -1.31847 -0.23483 2.90025 0.84166 -1.27315 2.94019 -0.30003 2.84898 -1.09077 1.01716 -3.12790 -3.11222 -1.00429 1.13384 0.98453 3.09246 -1.05260 3.00150 0.95590 -1.21670 -1.20312 3.03446 0.86187 0.97217 -1.07343 3.03716 -0.02311 3.11095 3.12518 -0.02394 -3.12274 0.00884 0.01246 -3.13915 -3.13382 -0.00140 0.01503 -3.13574 -3.13874 0.00801 0.01318 -3.12326 0.00494 3.13800 -3.12727 0.00579 3.13005 -0.00297 -0.01673 3.13344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.001185 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.523420e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 12 9 5 7 6 8 6 9 14 15 16 8 10 11 17 18 12 19 13 20 13 21 1.964 1.8812 1.4904 1.4144 1.4775 1.4122 1.5364 1.5275 1.1075 1.1084 1.1 1.4213 1.4097 1.4086 1.0986 1.0998 1.4071 1.0928 1.4116 1.0939 1.4122 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 6 3 3 3 6 6 9 4 4 4 5 5 15 3 3 8 4 4 7 2 2 2 5 5 17 7 7 12 8 8 13 1 1 10 11 11 12 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 6 9 14 9 14 14 5 15 16 15 16 16 8 10 10 7 11 11 5 17 18 17 18 18 12 19 19 13 20 20 10 13 13 12 21 21 113.8959 113.1109 109.4137 103.6876 108.5113 114.4207 109.6451 110.8739 109.9866 109.4884 105.6224 110.1485 111.3323 110.1609 122.1236 117.437 120.4385 121.9954 118.2405 119.7627 109.5132 106.4811 106.676 110.8448 112.2797 110.7869 118.7074 119.162 122.128 120.4363 118.6879 120.8737 118.8249 119.3396 121.8348 118.8039 120.363 120.8312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 8 8 8 6 6 3 3 3 9 9 9 14 14 14 3 3 3 6 6 6 14 14 14 3 3 10 10 3 3 8 8 4 4 7 7 7 7 19 19 8 8 20 20 1 1 10 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 5 5 5 7 7 6 6 6 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 9 14 8 10 5 15 16 7 11 4 15 16 4 15 16 4 15 16 2 17 18 2 17 18 2 17 18 4 11 4 11 12 19 12 19 13 20 13 20 1 13 1 13 12 21 12 21 11 21 11 44.093 166.5727 -75.5046 -13.4777 166.1654 48.2138 -72.952 168.4549 -17.1828 163.2507 -62.5066 58.2628 -179.2292 -178.3279 -57.5584 64.9496 56.3907 177.1602 -60.3318 171.9871 54.7934 -69.7055 -68.9153 173.891 49.3921 55.7173 -61.4764 174.0247 -1.3138 178.2463 179.0536 -1.3863 -178.9293 0.4987 0.7202 -179.8518 -179.558 -0.0809 0.8655 -179.6574 -179.84 0.4714 0.7499 -178.9387 0.2966 179.7964 -179.1689 0.3309 179.332 -0.1654 -0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.45209999999992 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.134813 0.000000 5.220451 3.936233 0.000000 6.062700 4.477216 2.889175 0.000000 6.498065 2.682270 1.466896 2.447875 0.000000 6.806110 3.141566 2.458616 1.453458 1.532894 0.000000 4.154446 5.049860 1.383318 2.448029 2.390520 2.748164 0.000000 4.679457 5.269477 2.451795 1.383955 2.761178 2.372029 1.414947 0.000000 7.539766 1.780378 2.330148 3.816172 1.524641 2.552095 3.602188 4.179009 0.000000 2.856555 6.279666 2.368788 3.719361 3.661222 4.134912 1.397107 2.444793 4.695301 0.000000 4.177302 6.632478 3.719908 2.375868 4.150580 3.640380 2.442445 1.396931 5.574318 2.840915 0.000000 1.910658 7.439328 3.638948 4.152270 4.770332 4.939488 2.390741 2.768863 5.950322 1.397903 2.419827 0.000000 2.863462 7.606286 4.175761 3.655566 4.981854 4.764572 2.792977 2.407942 6.330311 2.448596 1.399491 1.397287 0.000000 6.666173 2.957613 2.080500 2.712641 1.114457 2.199628 2.769447 3.037481 2.208435 3.943642 4.314590 4.970595 5.135960 0.000000 6.888348 3.505581 2.754391 2.079528 2.207450 1.104570 3.031921 2.747930 2.803775 4.300058 3.907235 5.085692 4.948644 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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 -100.71228 -18.81576 -18.80894 -9.99535 -9.97983 -9.97674 -9.97480 -9.97375 -9.95910 -9.92177 -9.91914 -9.91821 -9.19285 -7.01846 -7.00464 -7.00434 -1.02396 -0.98827 -0.82699 -0.81061 -0.76347 -0.72596 -0.70300 -0.66492 -0.64304 -0.58997 -0.57745 -0.53332 -0.51568 -0.48506 -0.47272 -0.44282 -0.42696 -0.41939 -0.41198 -0.40667 -0.39518 -0.38400 -0.37470 -0.35176 -0.34802 -0.33968 -0.31723 -0.31120 -0.28390 -0.27556 -0.27152 -0.25658 -0.25506 -0.22295 -0.19583 -0.05021 -0.03627 -0.03413 -0.01761 0.01907 0.04386 0.05078 0.05882 0.07083 0.08190 0.09243 0.09741 0.11139 0.11452 0.13372 0.13908 0.14509 0.15191 0.16962 0.18211 0.19883 0.20941 0.21822 0.22957 0.23617 0.24534 0.25794 0.27406 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1.32168 0.26175 0.04192 -0.65065 -2.80065 1.73368 -0.96584 0.63688 -1.18578 -2.86467 -0.44554 -0.32546 0.01064 0.00064 -0.02749 -0.87414 0.00518 -0.07818 -0.01881 -0.14603 -0.07236 -0.03274 -0.01771 -0.00778 0.01372 0.06878 -0.02921 -0.05957 -0.00778 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.21246 0.79023 1.09820 1.22701 1.34739 0.29949 0.41104 0.54164 0.01665 0.02149 0.02088 0.74381 1.22406 0.97371 1.01203 1.08291 0.92155 1.78985 1.79823 1.80055 0.22827 0.22763 0.22754 0.76035 0.86660 0.89527 0.69233 0.85248 0.90514 1.13231 0.85934 0.94414 0.91097 0.97523 1.19271 1.27418 0.16831 0.39076 0.42606 1.13231 0.85935 0.94616 0.89892 0.97818 1.19530 1.27089 0.14948 0.38360 0.42634 1.17444 0.81403 0.74816 0.53494 0.77607 0.85125 0.92719 -0.00198 0.03419 0.14567 1.17436 0.81413 0.74731 0.62154 0.76979 0.89741 0.94181 0.07632 0.10840 0.18191 1.17431 0.81400 0.77134 0.23380 0.80877 0.91025 0.86668 -0.05277 -0.00333 0.20518 1.17430 0.81401 0.76884 0.24530 0.86217 0.86448 0.86171 -0.08338 0.05270 0.21002 1.17432 0.81409 0.72761 0.81251 0.77588 0.92446 0.94410 0.07094 0.21161 0.22879 1.17429 0.81403 0.74819 0.55309 0.89792 0.94026 0.81312 -0.02566 0.19181 0.22124 1.17432 0.81408 0.75054 0.55220 0.90572 0.93919 0.79609 0.02945 0.16838 0.23686 1.17443 0.81402 0.74458 0.66227 0.83709 0.88614 0.84393 -0.01931 0.02448 0.25995 1.17434 0.81411 0.75223 0.50940 0.94800 0.89184 0.79527 0.13808 -0.05878 0.20495 0.50871 0.21763 0.51163 0.26304 0.50808 0.23839 0.50491 0.20168 0.50469 0.21770 0.50887 0.21481 0.51170 0.22479 0.51348 0.23471 -1.7669 0.5758 -0.3280 1.8871 -98.6139 -90.1694 -92.6332 5.3383 3.3593 -0.4699 -4.8084 3.6361 1.1723 5.3383 3.3593 -0.4699 41.0560 2.3610 20.1622 2.2080 15.2747 5.0501 -8.5017 1.4132 4.8641 3.3669 -5155.6492 -832.1264 -193.3313 356.9493 168.3096 321.6855 -87.0243 146.2321 -100.4419 -894.8148 -850.9707 -177.6516 -10.1713 47.3925 103.5439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.45209999999992 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.364833 0.000000 5.321598 4.076574 0.000000 6.181234 4.633562 2.921793 0.000000 6.619436 2.791384 1.490352 2.468848 0.000000 6.919592 3.332634 2.470587 1.477487 1.536385 0.000000 4.234617 5.219113 1.414438 2.478154 2.435076 2.775923 0.000000 4.769637 5.439598 2.481682 1.412159 2.794678 2.411445 1.421308 0.000000 7.686970 1.881155 2.373174 3.855891 1.527548 2.575744 3.672643 4.241137 0.000000 2.915828 6.456094 2.413562 3.760054 3.721442 4.173712 1.409674 2.457107 4.785502 0.000000 4.245854 6.810754 3.756390 2.420894 4.194026 3.699213 2.447832 1.408585 5.648269 2.834864 0.000000 1.964015 7.632887 3.699955 4.217353 4.845574 5.005999 2.423346 2.805659 6.055098 1.407088 2.430576 0.000000 2.927368 7.806729 4.243001 3.721782 5.056958 4.841961 2.829334 2.447704 6.436874 2.463794 1.411601 1.412156 0.000000 6.799762 2.941565 2.120311 2.690461 1.107478 2.175100 2.815532 3.037839 2.182997 4.018831 4.321094 5.046444 5.189362 0.000000 6.959163 3.763653 2.710172 2.122321 2.182254 1.108412 3.014408 2.783975 2.822347 4.287550 3.977067 5.118630 5.018782 3.095987 0.000000 7.950504 2.964958 3.438062 2.066013 2.190930 1.100035 3.819513 3.305326 2.893561 5.227371 4.478035 6.014747 5.729883 2.531942 1.810836 0.000000 7.659538 2.432754 2.568014 4.640229 2.175924 3.519741 3.963551 4.792555 1.098604 4.850055 6.164269 6.201635 6.777967 2.541770 3.799324 3.906446 0.000000 7.851171 2.436319 2.717940 4.164624 2.194721 2.791825 3.952168 4.527510 1.099790 5.003614 5.904326 6.262536 6.665187 3.110094 2.590363 3.170981 1.809436 0.000000 3.041035 6.623656 2.611340 4.638503 4.066462 4.796245 2.163957 3.440718 4.849454 1.092803 3.927486 2.193085 3.462081 4.391862 4.851630 5.850697 4.693024 5.034990 0.000000 5.112228 7.225342 4.635861 2.617408 4.812953 4.045562 3.431755 2.158739 6.280826 3.928596 1.093925 3.431688 2.184967 4.877401 4.352008 4.618699 6.904068 6.535079 5.021098 0.000000 3.034842 8.846995 5.335594 4.597875 6.120049 5.816886 3.922074 3.438495 7.518140 3.452650 2.178567 2.184043 1.092753 6.209474 5.977139 6.648180 7.867657 7.736507 4.367010 2.525315 0.000000 1.5883689 0.1758458 0.1597532 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 23501 LenC2= 4411 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.79D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -970.743660240537 -970.778904567417 -0.035244326880 -970.868199420850 -0.089294853433 -970.870240113642 -0.002040692792 -970.891987939727 -0.021747826085 -970.892509930433 -0.000521990707 -970.892548772263 -0.000038841830 -970.892556286012 -0.000007513749 -970.892556595725 -0.000000309714 -970.892556705457 -0.000000109731 -970.892556713847 -0.000000008390 -970.892556714624 -0.000000000778 -970.892556714643 -0.000000000019 -970.892556714645 -0.000000000002 -970.892556715 14 9.589328098494e+02 -3.938842657194e+03 1.179496415049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.95157665e-01 2.26537242e-01 -1.29035627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016335966 -0.011751492 -0.003462861 -0.035742824 0.015198095 0.011821048 -0.006891254 -0.008555410 -0.004832904 -0.000583195 0.011403719 0.006835440 -0.004200055 -0.005661726 -0.002263585 -0.008122258 0.011941160 0.006906311 0.009215548 0.001957365 -0.002035041 0.005766525 -0.001786385 0.001914808 0.019135597 -0.021506397 -0.010927453 0.002611809 -0.001042399 -0.000746358 0.002229842 -0.000898217 0.000321307 -0.003132737 -0.001814622 -0.000323174 0.011226770 0.009227849 0.002432464 -0.004986598 0.004727469 -0.003646746 -0.004070350 -0.004194633 -0.002920659 -0.003003873 -0.007083125 -0.005298027 0.001665798 0.006164524 0.001028589 0.002465821 0.002775541 0.005075062 -0.000848390 -0.000914330 -0.000209746 -0.000774541 0.002271763 0.000602311 0.001702400 -0.000458750 -0.000270786 0.035742824 0.008267342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.902412904468 -970.902422538041 -0.000009633573 -970.902422393031 0.000000145010 -970.902422648985 -0.000000255954 -970.902422655390 -0.000000006405 -970.902422659467 -0.000000004078 -970.902422659682 -0.000000000215 -970.902422659678 0.000000000004 -970.902422659690 -0.000000000012 -970.902422660 9 9.583532814085e+02 -3.909702060181e+03 1.165289498035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 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 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 -100.711334 -18.818500 -18.813001 -9.997285 -9.986135 -9.981262 -9.980924 -9.979465 -9.967841 -9.928405 -9.926011 -9.925697 -9.189939 -7.015931 -7.002018 -7.001671 -1.009374 -0.975104 -0.813512 -0.797674 -0.756897 -0.724990 -0.700820 -0.668523 -0.645124 -0.589546 -0.576645 -0.534792 -0.510897 -0.483989 -0.469478 -0.442998 -0.424860 -0.416438 -0.412625 -0.405617 -0.389888 -0.377816 -0.372311 -0.349876 -0.348562 -0.341927 -0.314728 -0.309446 -0.285116 -0.276213 -0.272875 -0.257666 -0.256727 -0.225489 -0.200837 -0.058030 -0.054734 -0.046715 -0.042888 0.008687 0.043589 0.050311 0.055341 0.065575 0.073587 0.086012 0.094188 0.105354 0.110711 0.131256 0.137796 0.139250 0.145811 0.160577 0.174370 0.196113 0.201068 0.213556 0.222482 0.229382 0.245752 0.257332 0.268138 0.280210 0.290569 0.302565 0.319097 0.332296 0.334299 0.337823 0.344283 0.351588 0.356661 0.369019 0.381397 0.386600 0.395565 0.398701 0.410050 0.415544 0.422792 0.433217 0.446638 0.457277 0.478467 0.486811 0.514094 0.532689 0.586894 0.596992 0.608381 0.621069 0.652202 0.690600 0.704098 0.706966 0.743693 0.792258 0.806765 0.837442 0.850399 0.878771 0.897680 0.913417 0.937404 0.944793 0.964223 0.981967 1.002923 1.028638 1.052937 1.083007 1.108631 1.141616 1.162961 1.191865 1.197523 1.284852 1.312539 1.410386 1.752015 1.761696 5.883013 5.890968 5.905317 7.489586 8.645794 22.258684 22.440442 22.497241 22.541565 22.555356 22.584525 22.607209 22.665826 22.754991 41.535396 41.540259 217.517524 137.017137 29.116294 29.116364 15.958659 15.955591 15.955325 15.956830 15.957573 15.957520 15.953661 15.954630 15.955212 21.398398 20.479575 20.497549 20.498076 2.359672 2.668917 1.608068 2.044815 1.187667 1.875053 1.615514 1.902549 1.767753 1.765453 1.534042 1.397596 1.634669 1.417458 1.419942 1.184369 1.295068 1.386046 1.421293 1.331656 1.467592 1.908303 1.241106 1.626484 2.058670 1.453385 1.248346 1.755187 2.089202 2.317350 2.282328 1.168967 0.765309 1.503699 1.744721 2.311729 1.473949 1.734133 1.700462 2.155944 0.291448 0.353925 0.533560 1.774057 1.610897 1.543222 1.437302 1.611014 1.519726 1.602973 1.349554 1.644338 1.429762 1.921393 1.493782 1.415839 1.684498 1.449294 1.669318 1.492371 1.358616 1.291859 1.538350 1.361735 1.393100 1.653395 1.535980 1.466718 1.549532 1.804699 1.969958 1.733488 1.582018 1.726137 1.850784 1.605137 1.924352 2.076062 1.959154 2.057123 1.719277 2.068937 1.460160 1.649799 1.444941 2.046050 1.803850 2.123152 3.177174 3.249564 2.460262 2.151017 2.186553 3.177531 3.186509 2.322284 1.970586 2.777574 2.799453 2.761531 2.863610 2.759125 2.889023 2.987105 3.034443 3.060580 2.927148 3.066036 2.894541 2.745905 3.012752 2.682131 2.839962 2.793801 2.731433 2.938204 2.708599 2.794684 2.771576 2.885652 5.446217 5.449022 16.519332 16.540461 16.545976 3.413738 34.718446 57.401127 57.414559 57.401183 57.396959 57.398275 57.383014 57.393604 57.397075 57.382831 105.842846 105.840076 561.718603 9.583532814085D+02 PT768.700S 2017-12-18T23:26:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O O C C C C C C C C C H H H H H H H H 0.013513 -0.002330 -0.274017 -0.240523 -0.003937 -0.332992 0.271767 0.229841 -0.684326 -0.328298 -0.366823 -0.227596 -0.169448 0.273658 0.225326 0.253531 0.293411 0.277609 0.276314 0.263506 0.251815 0.00000 -9.98126 -9.98092 -9.97947 -9.96784 -9.92840 -9.92601 -9.92570 -9.18994 -7.01593 -7.00202 -7.00167 -1.00937 -0.97510 -0.81351 -0.79767 -0.75690 -0.72499 -0.70082 -0.66852 -0.64512 -0.58955 -0.57665 -0.53479 -0.51090 -0.48399 -0.46948 -0.44300 -0.42486 -0.41644 -0.41263 -0.40562 -0.38989 -0.37782 -0.37231 -0.34988 -0.34856 -0.34193 -0.31473 -0.30945 -0.28512 -0.27621 -0.27288 -0.25767 -0.25673 -0.22549 -0.20084 -0.05803 -0.05473 -0.04672 -0.04289 0.00869 0.04359 0.05031 0.05534 0.06557 0.07359 0.08601 0.09419 0.10535 0.11071 0.13126 0.13780 0.13925 0.14581 0.16058 0.17437 0.19611 0.20107 0.21356 0.22248 0.22938 0.24575 0.25733 0.26814 0.28021 0.29057 0.30257 0.31910 0.33230 0.33430 0.33782 0.34428 0.35159 0.35666 0.36902 0.38140 0.38660 0.39556 0.39870 0.41005 0.41554 0.42279 0.43322 0.44664 0.45728 0.47847 0.48681 0.51409 0.53269 0.58689 0.59699 0.60838 0.62107 0.65220 0.69060 0.70410 0.70697 0.74369 0.79226 0.80676 0.83744 0.85040 0.87877 0.89768 0.91342 0.93740 0.94479 0.96422 0.98197 1.00292 1.02864 1.05294 1.08301 1.10863 1.14162 1.16296 1.19187 1.19752 1.28485 1.31254 1.41039 1.75201 1.76170 5.88301 5.89097 5.90532 7.48959 8.64579 22.25868 22.44044 22.49724 22.54156 22.55536 22.58452 22.60721 22.66583 22.75499 41.53540 41.54026 217.51752 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 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 -100.71133 -18.81850 -18.81300 -9.99728 -9.98614 -9.98126 -9.98092 -9.97947 -9.96784 -9.92840 -9.92601 -9.92570 -9.18994 -7.01593 -7.00202 -7.00167 -1.00937 -0.97510 -0.81351 -0.79767 -0.75690 -0.72499 -0.70082 -0.66852 -0.64512 -0.58955 -0.57665 -0.53479 -0.51090 -0.48399 -0.46948 -0.44300 -0.42486 -0.41644 -0.41263 -0.40562 -0.38989 -0.37782 -0.37231 -0.34988 -0.34856 -0.34193 -0.31473 -0.30945 -0.28512 -0.27621 -0.27288 -0.25767 -0.25673 -0.22549 -0.20084 -0.05803 -0.05473 -0.04672 -0.04289 0.00869 0.04359 0.05031 0.05534 0.06557 0.07359 0.08601 0.09419 0.10535 0.11071 0.13126 0.13780 0.13925 0.14581 0.16058 0.17437 0.19611 0.20107 0.21356 0.22248 0.22938 0.24575 0.25733 0.26814 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-0.70185 0.99843 -1.12240 -2.94813 -0.42874 -0.24896 0.00669 -0.00098 -0.02407 -0.85288 0.00244 -0.07785 -0.01190 -0.14542 -0.07084 -0.03967 -0.02105 -0.00600 0.00177 0.07998 -0.02666 -0.05593 -0.00516 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.21403 0.78523 1.09143 1.22030 1.34734 0.31011 0.41837 0.54737 0.01646 0.02150 0.02158 0.74383 1.22403 0.97404 1.01222 1.08404 0.92797 1.78875 1.79954 1.79899 0.22879 0.22790 0.22797 0.74078 0.87882 0.87175 0.71627 0.90516 0.89492 1.13238 0.85930 0.94678 0.92137 0.95877 1.18393 1.27238 0.18651 0.39596 0.43251 1.13237 0.85930 0.94907 0.91078 0.96831 1.18224 1.26691 0.16920 0.38625 0.42783 1.17445 0.81404 0.74830 0.53052 0.76964 0.84465 0.93272 -0.00857 0.03165 0.16342 1.17438 0.81414 0.74646 0.62356 0.77515 0.89187 0.93187 0.07792 0.10817 0.16651 1.17437 0.81402 0.76977 0.26830 0.79639 0.90146 0.86027 -0.04827 -0.01078 0.20624 1.17435 0.81404 0.76732 0.27284 0.85234 0.85566 0.85634 -0.08315 0.04420 0.21011 1.17442 0.81406 0.73049 0.81702 0.75010 0.92901 0.91881 0.07852 0.21944 0.20726 1.17431 0.81405 0.74869 0.56002 0.89006 0.93726 0.81216 -0.03387 0.18749 0.22400 1.17434 0.81410 0.75025 0.56131 0.89724 0.93443 0.79605 0.02562 0.16711 0.23897 1.17451 0.81403 0.74521 0.66979 0.82154 0.87008 0.83745 -0.00686 0.03295 0.25315 1.17437 0.81413 0.75316 0.52221 0.94426 0.88298 0.79224 0.13313 -0.04116 0.20618 0.51058 0.21963 0.50999 0.27098 0.51017 0.23853 0.50745 0.19712 0.50820 0.21962 0.50752 0.21878 0.50972 0.23110 0.51186 0.23431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O O C C C C C C C C C H H H H H H H H 0.006297 -0.045787 -0.289887 -0.252258 -0.000843 -0.310039 0.268223 0.235944 -0.639136 -0.314185 -0.359421 -0.211867 -0.181501 0.269791 0.219036 0.251301 0.295433 0.272185 0.273698 0.259178 0.253838 0.00000 -6.13488869e-01 2.62596076e-01 -2.15150887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5593 0.6675 -0.5469 1.7822 -99.2122 -90.6940 -93.0470 5.1280 4.7400 -0.3483 -4.8945 3.6237 1.2708 5.1280 4.7400 -0.3483 45.1049 5.4711 13.6766 2.3167 19.7761 -1.2014 -8.8204 3.4720 2.8100 4.4666 -5407.8642 -848.1134 -208.9993 347.7955 229.5588 323.0759 -87.8339 185.3378 -102.6495 -934.8240 -891.5107 -182.1665 -9.0258 61.4277 102.8470 0 -970.9024227 3.383E-9 2.769E-5 -3.6389278,2.6941349,0.9447929,3.8125709,3.5240947,-0.2589347 C01 [X(C9H8Br1Cl1O2)] -0.6134889 0.2625961 -0.2151509 @ -0.000006017 0.000010777 -0.000008216 0.000024717 -0.000007054 -0.000003875 0.000061327 0.000069132 0.000045825 -0.000027469 -0.000054393 -0.000018618 0.000018019 -0.000041010 0.000008226 0.000037245 0.000025828 0.000001423 -0.000094637 -0.000061504 -0.000052639 -0.000017594 0.000055802 0.000031818 -0.000026380 0.000043645 0.000028151 0.000009468 0.000026268 -0.000004041 0.000001787 -0.000010949 0.000002372 0.000024203 -0.000033504 0.000011752 -0.000011999 0.000013907 -0.000020137 -0.000014408 -0.000022397 0.000000655 -0.000005988 0.000003196 -0.000011668 0.000008556 -0.000009509 0.000008249 0.000018474 -0.000002377 -0.000009319 0.000001777 -0.000006730 -0.000000541 -0.000002278 0.000001087 -0.000007894 -0.000000767 -0.000000308 0.000003381 0.000001964 0.000000092 -0.000004905 255.45209999999992 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000233972 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.45209999999992 0 1 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6086.inp" -scrdir="/scratch/" chk=000233972-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 000233972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000228 0.000060 0.010270 0.004299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.1568578844 155 351 155 51 51 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 21 21 21 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 0 255.45209999999992 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.364834 0.000000 5.321597 4.076574 0.000000 6.181234 4.633562 2.921793 0.000000 6.619437 2.791384 1.490353 2.468848 0.000000 6.919592 3.332635 2.470586 1.477486 1.536384 0.000000 4.234617 5.219112 1.414437 2.478155 2.435076 2.775922 0.000000 4.769637 5.439599 2.481682 1.412159 2.794677 2.411445 1.421308 0.000000 7.686970 1.881156 2.373174 3.855891 1.527547 2.575743 3.672643 4.241136 0.000000 2.915828 6.456095 2.413562 3.760055 3.721443 4.173712 1.409675 2.457107 4.785502 0.000000 4.245854 6.810754 3.756390 2.420894 4.194026 3.699213 2.447832 1.408585 5.648268 2.834864 0.000000 1.964016 7.632887 3.699954 4.217353 4.845574 5.005998 2.423347 2.805658 6.055097 1.407088 2.430575 0.000000 2.927368 7.806729 4.243001 3.721783 5.056958 4.841960 2.829334 2.447704 6.436873 2.463794 1.411601 1.412156 0.000000 6.799762 2.941565 2.120311 2.690460 1.107478 2.175099 2.815532 3.037838 2.182997 4.018831 4.321094 5.046443 5.189362 0.000000 6.959163 3.763653 2.710173 2.122322 2.182254 1.108412 3.014408 2.783976 2.822346 4.287550 3.977068 5.118630 5.018783 3.095987 0.000000 7.950504 2.964958 3.438063 2.066013 2.190929 1.100035 3.819513 3.305326 2.893560 5.227371 4.478035 6.014747 5.729883 2.531942 1.810837 0.000000 7.659538 2.432754 2.568014 4.640229 2.175924 3.519740 3.963550 4.792555 1.098605 4.850055 6.164269 6.201634 6.777967 2.541770 3.799324 3.906446 0.000000 7.851171 2.436320 2.717940 4.164625 2.194722 2.791825 3.952168 4.527511 1.099790 5.003615 5.904326 6.262536 6.665187 3.110095 2.590363 3.170981 1.809436 0.000000 3.041035 6.623656 2.611339 4.638503 4.066462 4.796244 2.163956 3.440718 4.849453 1.092803 3.927486 2.193085 3.462081 4.391861 4.851630 5.850697 4.693024 5.034990 0.000000 5.112228 7.225341 4.635861 2.617408 4.812953 4.045562 3.431755 2.158739 6.280825 3.928596 1.093925 3.431688 2.184967 4.877400 4.352008 4.618699 6.904067 6.535079 5.021098 0.000000 3.034842 8.846995 5.335593 4.597875 6.120049 5.816886 3.922074 3.438494 7.518139 3.452650 2.178566 2.184043 1.092753 6.209473 5.977139 6.648180 7.867656 7.736506 4.367010 2.525315 0.000000 C9H8BrClO2 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 0 255.45209999999992 AuxInfo=1/0/N:13,11,10,9,6,12,5,8,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:21BrClOOCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s2s5;s7;s8;s1s10;s11s12;s5;s6;s6;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5883689 0.1758458 0.1597532 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= 4753 NPrTT= 23501 LenC2= 4411 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.79D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -970.761852802608 -970.790543023021 -0.028690220413 -970.877507203182 -0.086964180161 -970.880187539683 -0.002680336501 -970.901765012877 -0.021577473194 -970.902408024512 -0.000643011635 -970.902450049962 -0.000042025449 -970.902460412852 -0.000010362890 -970.902460838385 -0.000000425533 -970.902460941164 -0.000000102779 -970.902460953593 -0.000000012429 -970.902460954869 -0.000000001276 -970.902460954882 -0.000000000013 -970.902460954882 0.000000000000 -970.902460955 14 9.583533377502e+02 -3.909702253318e+03 1.165289596728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 939524096 MDV= 866341223 LenX= 866341223 LenY= 866316757 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994762. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.42D+02 1.01D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 8.43D+01 1.75D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 6.43D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 6.94D-04 2.89D-03. 52 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 1.26D-07 3.70D-05. 6 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 1.06D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 1.94D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.294 10.096 114.030 -0.084 -3.468 60.663 336.130 27.742 230.291 -2.603 -12.933 94.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.800S 2017-12-18T23:30:17.000+01:00 -100.71132 -18.81850 -18.81300 -9.99728 -9.98614 -9.98127 -9.98092 -9.97946 -9.96784 -9.92840 -9.92601 -9.92570 -9.18993 -7.01592 -7.00201 -7.00166 -1.00937 -0.97510 -0.81351 -0.79767 -0.75689 -0.72499 -0.70082 -0.66852 -0.64512 -0.58955 -0.57665 -0.53479 -0.51090 -0.48399 -0.46948 -0.44300 -0.42486 -0.41644 -0.41263 -0.40562 -0.38989 -0.37781 -0.37231 -0.34987 -0.34856 -0.34193 -0.31473 -0.30945 -0.28511 -0.27621 -0.27287 -0.25766 -0.25675 -0.22549 -0.20084 -0.05802 -0.05474 -0.04671 -0.04289 0.00869 0.04361 0.05030 0.05536 0.06558 0.07359 0.08601 0.09419 0.10536 0.11072 0.13126 0.13780 0.13925 0.14581 0.16058 0.17437 0.19612 0.20107 0.21356 0.22248 0.22937 0.24574 0.25733 0.26812 0.28023 0.29061 0.30257 0.31909 0.33235 0.33429 0.33785 0.34429 0.35159 0.35666 0.36902 0.38141 0.38661 0.39558 0.39871 0.41008 0.41556 0.42281 0.43326 0.44667 0.45727 0.47849 0.48680 0.51406 0.53277 0.58690 0.59702 0.60838 0.62107 0.65221 0.69065 0.70418 0.70699 0.74368 0.79225 0.80676 0.83745 0.85041 0.87876 0.89768 0.91342 0.93741 0.94480 0.96424 0.98198 1.00292 1.02863 1.05293 1.08300 1.10862 1.14163 1.16297 1.19188 1.19750 1.28484 1.31253 1.41039 1.75201 1.76169 5.88304 5.89101 5.90532 7.48955 8.64581 22.25868 22.44044 22.49724 22.54156 22.55535 22.58453 22.60721 22.66582 22.75499 41.53540 41.54026 217.51753 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 Br Cl O O C C C C C C C C C H H H H H H H H 0.006279 -0.045750 -0.289871 -0.252221 -0.000890 -0.309953 0.268282 0.235858 -0.639184 -0.314263 -0.359357 -0.211864 -0.181467 0.269820 0.219018 0.251271 0.295435 0.272188 0.273688 0.259157 0.253825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl O O C C C C C C C C C 0.006279 -0.045750 -0.289871 -0.252221 0.268930 0.160336 0.268282 0.235858 -0.071562 -0.040575 -0.100200 -0.211864 0.072358 0.00000 6.32251218e-01 7.62874778e-02 2.93748149e-01 2.08294428e+02 1.00960463e+01 1.14030488e+02 -8.42533108e-02 -3.46773463e+00 6.06632511e+01 -6.1304 0.0013 0.0015 0.0024 5.4031 8.0960 35.0355 74.3116 93.5891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9695 74.3035 93.5707 124.4591 156.6264 184.8323 232.5518 247.6792 274.1857 337.1751 400.5633 403.4975 447.0663 480.4057 515.7288 567.5131 589.2749 652.3963 699.6244 703.4662 734.6071 806.3823 825.7560 842.4866 869.5943 897.9381 939.5503 979.7796 1020.0562 1039.7884 1057.4095 1094.8571 1136.2193 1160.8650 1166.2219 1216.8106 1237.3571 1252.6172 1262.5809 1316.0227 1323.2020 1367.2789 1380.1880 1404.2828 1455.4760 1456.8267 1467.4179 1580.1263 1602.7400 2993.2091 3019.5161 3069.7791 3118.6864 3156.5602 3162.5832 3179.5059 3184.5315 9.7399 8.0639 5.3233 4.2879 9.8216 3.8853 4.5352 7.1398 10.3602 6.6884 4.6449 2.8867 3.1731 5.3752 6.8318 4.8361 7.1040 4.2848 4.2621 6.3046 5.7726 1.4053 4.6407 2.1638 1.4213 2.7674 1.3306 6.7485 1.9688 1.9718 1.8996 2.6984 2.1402 1.4046 1.8819 1.4144 1.9452 1.4618 1.2189 1.2495 1.3439 2.0260 3.7086 3.4822 1.2029 1.1686 2.1187 8.8294 7.6320 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