Gaussian 09 GINC-KIMIK2068 CBGUSER 000074127 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 415.70159999999987 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18BrBrBrBrC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s2s5;s3s4s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28369.inp" -scrdir="/scratch/" chk=000074127.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 11 11 12 12 7 9 11 8 10 12 8 13 14 10 15 16 17 18 1.9488 1.9488 1.9488 1.9487 1.3948 1.3949 1.4911 1.3948 1.3948 1.4912 1.3949 1.0868 1.0868 1.3949 1.0868 1.0869 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 1 1 1 2 2 5 3 3 3 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 8 13 13 7 14 14 10 15 15 9 16 16 2 5 17 5 17 17 4 6 18 6 18 18 120.0028 120.0045 119.9927 119.9987 120.0007 120.0007 119.9966 120.8423 119.1611 120.0048 120.8423 119.1529 119.9924 121.4056 118.6019 120.0048 121.3994 118.5958 112.9252 110.925 104.9727 110.9288 104.9678 111.8462 112.9255 110.9214 104.9677 110.9321 104.9689 111.85 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 13 13 5 5 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 10 8 13 8 13 10 15 10 15 1 2 17 1 2 17 7 14 7 14 9 16 9 16 3 4 18 3 4 18 6 14 6 14 6 16 6 16 0.0095 -179.9884 179.9731 -0.0248 -0.0047 179.9916 -179.9683 0.028 -116.8174 116.8323 0.0093 63.1462 -63.2041 179.9729 0.0047 179.9976 179.9908 -0.0163 0.0 -179.9994 -179.9861 0.0145 -116.8213 116.8283 -0.0007 63.1648 -63.1857 179.9854 -0.0095 179.9975 179.9884 -0.0046 0.0 179.9994 -179.9965 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3240 NPrTT= 15088 LenC2= 3202 LenP2D= 11274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 7.36D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00882 0.00884 0.01605 0.01683 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.07552 0.07553 0.08907 0.09242 0.12276 0.16000 0.16000 0.16000 0.16009 0.16039 0.16059 0.16062 0.16064 0.18781 0.22000 0.22792 0.22970 0.23312 0.23312 0.24169 0.24363 0.25000 0.25222 0.32269 0.33324 0.34282 0.34388 0.35174 0.35184 0.35186 0.35294 0.42168 0.42636 0.46048 0.46488 0.46506 0.47622 RFO step: Lambda=-1.47358140D-06. 1 2 0.00057152 0.00000044 0.00000056 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.83805 3.83807 3.83808 3.83804 2.67672 2.68620 2.83383 2.67672 2.68621 2.83382 2.66832 2.07156 2.07156 2.65009 2.06925 2.06924 2.07331 2.07331 2.08287 2.06599 2.13433 2.08287 2.06599 2.13433 2.09923 2.09701 2.08694 2.09922 2.09701 2.08695 2.10110 2.08458 2.09751 2.10109 2.08458 2.09751 1.91372 1.95509 1.82725 1.95508 1.82724 1.97708 1.91372 1.95508 1.82723 1.95509 1.82726 1.97708 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 3.14158 -0.00002 -2.06220 2.06211 -0.00004 1.07941 -1.07947 3.14157 0.00001 -3.14158 -3.14157 0.00002 -0.00001 3.14158 3.14157 -0.00002 -2.06213 2.06218 0.00000 1.07947 -1.07941 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 -0.00009 -0.00038 0.00006 -0.00009 -0.00038 -0.00018 -0.00010 -0.00010 -0.00003 -0.00006 -0.00006 -0.00001 -0.00001 -0.00011 0.00020 -0.00008 -0.00011 0.00020 -0.00008 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00004 -0.00001 0.00006 -0.00004 -0.00001 -0.00003 0.00009 -0.00015 0.00009 -0.00015 0.00013 -0.00003 0.00009 -0.00015 0.00009 -0.00015 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 0.00071 0.00071 0.00072 0.00003 -0.00008 -0.00100 0.00002 -0.00008 -0.00100 -0.00018 -0.00009 -0.00009 -0.00042 -0.00006 -0.00006 -0.00018 -0.00018 0.00003 -0.00024 0.00021 0.00003 -0.00024 0.00021 -0.00005 -0.00010 0.00015 -0.00005 -0.00010 0.00015 0.00003 -0.00044 0.00042 0.00002 -0.00044 0.00042 -0.00056 0.00037 -0.00038 0.00037 -0.00038 0.00047 -0.00056 0.00037 -0.00038 0.00037 -0.00039 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00009 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00061 -0.00062 -0.00062 -0.00060 0.00019 -0.00005 -0.00045 0.00019 -0.00006 -0.00045 -0.00025 -0.00020 -0.00020 0.00027 -0.00011 -0.00011 0.00012 0.00012 -0.00053 0.00096 -0.00044 -0.00053 0.00096 -0.00043 0.00029 -0.00032 0.00003 0.00029 -0.00032 0.00002 0.00023 0.00004 -0.00028 0.00024 0.00004 -0.00028 0.00048 0.00024 -0.00082 0.00024 -0.00082 0.00058 0.00048 0.00023 -0.00082 0.00023 -0.00082 0.00058 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00050 -0.00048 0.00001 0.00050 -0.00049 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00048 -0.00050 0.00000 0.00048 -0.00050 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00010 0.00009 0.00011 0.00022 -0.00013 -0.00145 0.00022 -0.00014 -0.00145 -0.00042 -0.00029 -0.00029 -0.00015 -0.00017 -0.00017 -0.00006 -0.00006 -0.00050 0.00072 -0.00022 -0.00050 0.00072 -0.00022 0.00024 -0.00042 0.00017 0.00024 -0.00042 0.00017 0.00026 -0.00040 0.00014 0.00026 -0.00040 0.00014 -0.00008 0.00060 -0.00121 0.00061 -0.00121 0.00105 -0.00008 0.00061 -0.00120 0.00060 -0.00121 0.00105 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00042 -0.00039 0.00001 0.00041 -0.00040 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00040 -0.00041 0.00000 0.00039 -0.00042 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.83816 3.83817 3.83818 3.83815 2.67694 2.68607 2.83238 2.67694 2.68607 2.83238 2.66790 2.07127 2.07127 2.64995 2.06908 2.06908 2.07325 2.07325 2.08236 2.06671 2.13411 2.08236 2.06671 2.13411 2.09947 2.09660 2.08712 2.09947 2.09660 2.08712 2.10135 2.08418 2.09765 2.10135 2.08418 2.09765 1.91364 1.95570 1.82604 1.95569 1.82603 1.97813 1.91364 1.95569 1.82603 1.95569 1.82604 1.97813 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -2.06179 2.06172 -0.00003 1.07981 -1.07987 3.14158 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 -2.06174 2.06177 0.00000 1.07986 -1.07982 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000091 0.002138 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627419e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 11 11 12 12 7 9 11 8 10 12 8 13 14 10 15 16 17 18 2.031 2.031 2.031 2.031 1.4165 1.4215 1.4996 1.4165 1.4215 1.4996 1.412 1.0962 1.0962 1.4024 1.095 1.095 1.0971 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 1 1 1 2 2 5 3 3 3 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 8 13 13 7 14 14 10 15 15 9 16 16 2 5 17 5 17 17 4 6 18 6 18 18 119.3395 118.3723 122.2882 119.3395 118.3724 122.2881 120.2768 120.1501 119.5731 120.2767 120.1501 119.5732 120.384 119.4376 120.1784 120.3836 119.4378 120.1786 109.6479 112.0184 104.6935 112.0179 104.693 113.2785 109.6479 112.018 104.6924 112.0186 104.694 113.2784 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 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 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 13 13 5 5 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 8 13 8 13 10 15 10 15 1 2 17 1 2 17 7 14 7 14 9 16 9 16 3 4 18 3 4 18 6 14 6 14 6 16 6 -0.0004 179.9994 180.0004 0.0002 0.0004 -180.0 -180.0005 -0.0009 -118.1555 118.1502 -0.0021 61.8454 -61.8489 179.9987 0.0007 -179.9993 -179.9988 0.0012 -0.0007 179.9995 179.9988 -0.0011 -118.1515 118.1541 0.0001 61.849 -61.8454 -179.9994 -0.0001 179.9999 -179.9999 0.0001 0.0002 180.0 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 415.70159999999987 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0.46328 0.13340 0.00008 -0.21217 -0.00012 -0.06646 0.02432 -0.09832 0.08298 0.15431 0.09366 0.09180 0.01722 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21656 0.76933 1.32384 1.03633 1.29299 0.49292 0.23830 0.45893 0.02034 0.02051 0.02378 1.21656 0.76932 1.32364 1.03659 1.29294 0.49275 0.23850 0.45888 0.02035 0.02051 0.02378 1.21656 0.76932 1.32377 1.03654 1.29284 0.49288 0.23850 0.45883 0.02035 0.02051 0.02378 1.21656 0.76933 1.32368 1.03638 1.29311 0.49277 0.23831 0.45901 0.02035 0.02050 0.02378 1.17435 0.81398 0.75941 0.31054 0.87915 0.79427 0.94064 -0.28041 0.22596 -0.22968 1.17435 0.81398 0.75941 0.31052 0.87914 0.79430 0.94067 -0.28039 0.22594 -0.22973 1.17435 0.81401 0.75450 0.54106 0.92974 0.76621 0.93795 0.11936 0.22523 0.14995 1.17435 0.81401 0.75450 0.54106 0.92974 0.76620 0.93796 0.11931 0.22524 0.14994 1.17435 0.81397 0.75557 0.53070 0.93446 0.75220 0.94508 0.02753 0.21024 0.13117 1.17435 0.81397 0.75556 0.53073 0.93448 0.75222 0.94509 0.02750 0.21022 0.13109 1.17450 0.81391 0.70766 1.06710 0.90184 0.73930 0.90911 0.15967 0.16032 0.38948 1.17450 0.81391 0.70767 1.06708 0.90180 0.73930 0.90911 0.15971 0.16032 0.38947 0.51861 0.23743 0.51861 0.23744 0.51635 0.21194 0.51629 0.21207 0.51159 0.11773 0.51159 0.11771 0.0000 0.0001 -2.2386 2.2386 -118.3797 -112.0771 -98.2769 0.0019 0.0001 0.0040 -8.8018 -2.4992 11.3010 0.0019 0.0001 0.0040 0.0039 -0.0125 -66.2315 0.0010 -0.0088 -41.5139 -0.0021 -0.0148 -8.8239 0.0045 -5940.9176 -1043.8925 -482.8892 0.0892 0.0108 0.0291 0.0505 0.0100 0.0689 -1104.2185 -991.5502 -268.6154 0.0185 0.0023 -0.0107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.70159999999987 AuxInfo=1/0/N:7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18BrBrBrBrC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s2s5;s3s4s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.320245 0.000000 8.128001 7.418910 0.000000 7.418901 8.127973 3.320242 0.000000 2.942360 2.942360 5.452486 5.452457 0.000000 5.452481 5.452462 2.942365 2.942354 2.840307 0.000000 3.990270 3.990223 5.137867 5.137863 1.416460 2.452939 0.000000 5.137889 5.137842 3.990240 3.990253 2.452939 1.416461 1.412013 0.000000 3.460716 3.460745 4.730845 4.730802 1.421477 2.450256 2.449507 2.824934 0.000000 4.730819 4.730828 3.460750 3.460711 2.450257 1.421481 2.824937 2.449513 1.402368 0.000000 2.031010 2.031019 6.887352 6.887324 1.499597 4.339361 2.504778 3.810121 2.558661 3.838432 0.000000 6.887342 6.887331 2.031025 2.031002 4.339360 1.499595 3.810120 2.504778 3.838429 2.558661 5.837842 0.000000 4.213851 4.213779 6.021578 6.021587 2.183545 3.442640 1.096225 2.173328 3.446418 3.921150 2.705300 4.677457 0.000000 6.021615 6.021550 4.213796 4.213835 3.442640 2.183545 2.173329 1.096224 3.921147 3.446423 4.677456 2.705302 2.494063 0.000000 3.262884 3.262960 5.405416 5.405357 2.179359 3.443787 3.439642 3.919923 1.095000 2.170144 2.778506 4.725864 4.349507 5.016128 0.000000 5.405372 5.405395 3.262952 3.262899 3.443785 2.179362 3.919923 3.439645 2.170144 1.094997 4.725864 2.778508 5.016128 4.349511 2.503269 0.000000 2.541486 2.541488 7.463435 7.463404 2.180127 4.858567 2.617179 4.027649 3.483039 4.630323 1.097147 6.320822 2.348087 4.697661 3.846938 5.604869 0.000000 7.463429 7.463406 2.541484 2.541486 4.858565 2.180124 4.027647 2.617177 4.630319 3.483040 6.320821 1.097148 4.697660 2.348087 5.604868 3.846940 6.637565 0.000000 0.4962488 0.1053483 0.0915738 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 15088 LenC2= 3198 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 8.08D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -361.376406112392 -361.411733874822 -0.035327762430 -361.509708131147 -0.097974256326 -361.512466752514 -0.002758621367 -361.517806396238 -0.005339643724 -361.517851081269 -0.000044685031 -361.517885135228 -0.000034053959 -361.517886123552 -0.000000988324 -361.517886231159 -0.000000107607 -361.517886237305 -0.000000006146 -361.517886237384 -0.000000000079 -361.517886237432 -0.000000000048 -361.517886237430 0.000000000002 -361.517886237 13 3.249067256037e+02 -1.908827390627e+03 6.771926508133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759900. IVT= 75706 IEndB= 75706 NGot= 402653184 MDV= 359178893 LenX= 359178893 LenY= 359159956 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.76353200e-06 3.88467321e-05 -8.80728649e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.011611766 0.020337143 0.011646896 -0.011622979 -0.020337248 0.011663796 0.011608257 -0.020316734 0.011653268 0.011620567 0.020357753 0.011660213 -0.012997439 0.000042829 0.000405600 0.013087374 -0.000014441 0.000255220 -0.003304690 -0.000012127 -0.009904661 0.003316168 0.000004177 -0.009958304 0.010975682 -0.000006254 0.013287917 -0.010972433 0.000003753 0.013541552 0.008262041 -0.000017453 -0.023022191 -0.008311242 -0.000035349 -0.023008163 -0.004305533 -0.000003897 -0.004777741 0.004314359 -0.000003001 -0.004777040 -0.005234349 -0.000000125 0.003180816 0.005188961 0.000000965 0.003106630 -0.000211737 0.000005299 -0.002475575 0.000198760 -0.000005290 -0.002478236 0.023022191 0.009873268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -361.529312668012 -361.529367419182 -0.000054751170 -361.529364040840 0.000003378342 -361.529370222580 -0.000006181740 -361.529370394978 -0.000000172398 -361.529370452026 -0.000000057048 -361.529370452470 -0.000000000444 -361.529370452618 -0.000000000148 -361.529370452633 -0.000000000015 -361.529370452637 -0.000000000004 -361.529370453 10 3.242540478432e+02 -1.885707052086e+03 6.659880115628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759900. IVT= 75706 IEndB= 75706 NGot= 402653184 MDV= 359178893 LenX= 359178893 LenY= 359159956 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= 9316 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 O O O O O O O O O O O O O O O O O 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 -10.026145 -10.026137 -9.960774 -9.960750 -9.946356 -9.946046 -9.940164 -9.939826 -0.832155 -0.808044 -0.781404 -0.737843 -0.737835 -0.724378 -0.713432 -0.653908 -0.603970 -0.582165 -0.550247 -0.492034 -0.459565 -0.452396 -0.420455 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0.00019 0.17928 -0.00004 0.96307 -0.45435 -0.18032 -0.08787 0.00007 0.00000 -0.00015 -0.37115 0.00092 0.00003 -1.03125 -0.00002 -0.29771 -0.64905 0.00007 0.11333 0.66849 0.00864 -0.31085 0.08424 0.03120 0.37687 -0.92680 -0.23453 -0.24625 -1.63367 0.92749 -1.77388 -1.03580 1.74108 -0.27925 1.42516 0.58989 -0.49594 -0.05403 -0.00006 -0.22962 0.00003 -0.07220 -0.03303 -0.09283 0.07573 -0.13780 0.08676 -0.09320 -0.01068 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21834 0.76878 1.30582 1.04415 1.28746 0.49655 0.27189 0.47432 0.02081 0.01906 0.02442 1.21834 0.76878 1.30578 1.04434 1.28730 0.49652 0.27205 0.47419 0.02081 0.01906 0.02441 1.21834 0.76877 1.30582 1.04431 1.28730 0.49655 0.27203 0.47419 0.02081 0.01906 0.02441 1.21834 0.76878 1.30578 1.04418 1.28747 0.49652 0.27191 0.47433 0.02081 0.01906 0.02442 1.17440 0.81403 0.75953 0.34961 0.87206 0.78607 0.92939 -0.26752 0.22063 -0.23692 1.17440 0.81403 0.75953 0.34961 0.87206 0.78607 0.92939 -0.26752 0.22064 -0.23692 1.17440 0.81404 0.75515 0.55659 0.92051 0.75740 0.92994 0.11700 0.23050 0.13489 1.17440 0.81404 0.75515 0.55659 0.92051 0.75740 0.92994 0.11700 0.23050 0.13490 1.17439 0.81401 0.75589 0.55154 0.92787 0.74563 0.93656 0.02976 0.21288 0.12558 1.17439 0.81401 0.75589 0.55154 0.92787 0.74563 0.93656 0.02976 0.21288 0.12558 1.17466 0.81391 0.71540 1.05277 0.87994 0.70386 0.89365 0.14643 0.19284 0.35795 1.17466 0.81391 0.71540 1.05277 0.87994 0.70386 0.89365 0.14643 0.19284 0.35795 0.51397 0.24620 0.51397 0.24620 0.51157 0.22305 0.51157 0.22305 0.50949 0.13531 0.50949 0.13531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br C C C C C C C C H H H H H H 0.068407 0.068401 0.068396 0.068412 0.598715 0.598714 -0.390416 -0.390417 -0.274108 -0.274110 -0.931407 -0.931410 0.239830 0.239830 0.265382 0.265384 0.355199 0.355199 0.00000 -4.52483136e-06 -2.07799429e-04 -9.60704997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0005 -2.4419 2.4419 -121.3062 -113.3174 -98.0342 0.0007 0.0001 0.0046 -10.4203 -2.4315 12.8517 0.0007 0.0001 0.0046 0.0053 -0.0070 -68.3739 0.0018 -0.0095 -42.6577 0.0016 -0.0138 -9.0731 0.0024 -6368.4163 -1096.3927 -490.5064 0.1866 0.0128 0.1598 0.0671 0.0098 0.0926 -1174.8039 -1051.0835 -278.5016 0.0343 0.0030 0.0495 0 -361.5293705 3.794E-9 1.739E-4 -7.7472181,-1.8077324,9.5549504,0.0004968,0.0001009,0.0034154 C01 [X(C8H6Br4)] -0.0000045 -0.0002078 -0.960705 @ -0.000027408 -0.000025892 -0.000074268 -0.000027198 0.000026506 -0.000074618 0.000026869 0.000026908 -0.000074582 0.000027797 -0.000024814 -0.000073878 -0.000542532 -0.000000563 -0.000045229 0.000540763 0.000000731 -0.000042751 0.000332139 -0.000000152 -0.000076920 -0.000332146 0.000000266 -0.000075071 0.000006766 0.000000056 -0.000037272 -0.000007159 -0.000000128 -0.000042967 0.000559304 -0.000000168 0.000201102 -0.000558454 -0.000003151 0.000199985 0.000018176 -0.000000044 0.000107166 -0.000017949 0.000000162 0.000106751 0.000019158 -0.000000286 -0.000063234 -0.000018175 0.000000161 -0.000061714 -0.000128408 -0.000000092 0.000063668 0.000128456 0.000000500 0.000063832 415.70159999999987 AuxInfo=1/0/N:7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18BrBrBrBrC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s2s5;s3s4s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000074127 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Br4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 415.70159999999987 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18BrBrBrBrC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s2s5;s3s4s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28736.inp" -scrdir="/scratch/" chk=000074127-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 000074127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000559 0.000174 0.002678 0.000914 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.903857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.9356277421 136 292 136 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.70159999999987 AuxInfo=1/0/N:7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18BrBrBrBrC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s2s5;s3s4s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.320244 0.000000 8.128001 7.418910 0.000000 7.418901 8.127973 3.320242 0.000000 2.942360 2.942359 5.452486 5.452457 0.000000 5.452481 5.452462 2.942365 2.942354 2.840307 0.000000 3.990270 3.990222 5.137866 5.137863 1.416461 2.452939 0.000000 5.137890 5.137842 3.990240 3.990253 2.452940 1.416461 1.412013 0.000000 3.460716 3.460745 4.730844 4.730801 1.421477 2.450256 2.449507 2.824934 0.000000 4.730818 4.730828 3.460751 3.460711 2.450258 1.421482 2.824937 2.449513 1.402367 0.000000 2.031009 2.031020 6.887352 6.887323 1.499596 4.339361 2.504777 3.810121 2.558661 3.838431 0.000000 6.887342 6.887331 2.031025 2.031001 4.339360 1.499595 3.810120 2.504778 3.838428 2.558661 5.837842 0.000000 4.213852 4.213780 6.021578 6.021586 2.183545 3.442640 1.096225 2.173328 3.446418 3.921151 2.705300 4.677456 0.000000 6.021615 6.021549 4.213796 4.213835 3.442640 2.183545 2.173328 1.096223 3.921146 3.446423 4.677455 2.705302 2.494062 0.000000 3.262884 3.262959 5.405416 5.405357 2.179359 3.443787 3.439642 3.919923 1.095000 2.170144 2.778506 4.725864 4.349508 5.016127 0.000000 5.405372 5.405395 3.262952 3.262900 3.443786 2.179363 3.919923 3.439646 2.170144 1.094997 4.725864 2.778509 5.016128 4.349511 2.503269 0.000000 2.541486 2.541488 7.463435 7.463404 2.180127 4.858567 2.617179 4.027649 3.483039 4.630323 1.097147 6.320822 2.348087 4.697660 3.846938 5.604869 0.000000 7.463428 7.463406 2.541484 2.541486 4.858565 2.180124 4.027647 2.617177 4.630318 3.483040 6.320820 1.097147 4.697659 2.348086 5.604868 3.846941 6.637564 0.000000 C8H6Br4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.70159999999987 AuxInfo=1/0/N:7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18BrBrBrBrC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s2s5;s3s4s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.4962489 0.1053483 0.0915738 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= 3240 NPrTT= 15088 LenC2= 3198 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 8.08D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -361.407967488260 -361.432930357456 -0.024962869197 -361.519687907559 -0.086757550103 -361.522014207068 -0.002326299509 -361.529304537462 -0.007290330394 -361.529341580766 -0.000037043304 -361.529368755895 -0.000027175129 -361.529370319848 -0.000001563953 -361.529370442823 -0.000000122975 -361.529370452668 -0.000000009845 -361.529370452820 -0.000000000152 -361.529370452820 0.000000000000 -361.529370453 12 3.242540488343e+02 -1.885707065257e+03 6.659880182278e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689812. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 6.83D-15 1.75D-09 XBig12= 4.58D+02 1.54D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.83D-15 1.75D-09 XBig12= 9.60D+01 2.89D+00. 54 vectors produced by pass 2 Test12= 6.83D-15 1.75D-09 XBig12= 4.76D-01 1.36D-01. 54 vectors produced by pass 3 Test12= 6.83D-15 1.75D-09 XBig12= 3.57D-04 2.94D-03. 49 vectors produced by pass 4 Test12= 6.83D-15 1.75D-09 XBig12= 7.01D-08 3.44D-05. 6 vectors produced by pass 5 Test12= 6.83D-15 1.75D-09 XBig12= 6.45D-12 3.61D-07. 3 vectors produced by pass 6 Test12= 6.83D-15 1.75D-09 XBig12= 1.20D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.320 0.004 154.588 0.000 -0.011 111.271 345.394 0.002 289.223 0.000 -0.002 228.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT662.300S Tue Jun 6 20:19:01 2017 -10.02615 -10.02614 -9.96077 -9.96075 -9.94636 -9.94605 -9.94016 -9.93983 -0.83216 -0.80804 -0.78140 -0.73784 -0.73784 -0.72438 -0.71343 -0.65391 -0.60397 -0.58217 -0.55025 -0.49203 -0.45957 -0.45240 -0.42046 -0.41072 -0.40647 -0.39700 -0.39669 -0.38132 -0.35679 -0.34406 -0.33573 -0.27799 -0.27661 -0.27546 -0.27144 -0.26306 -0.26159 -0.25803 -0.25620 -0.25307 -0.24154 -0.11547 -0.10153 -0.09933 -0.07435 -0.05919 -0.01243 0.01421 0.02325 0.02701 0.03048 0.03324 0.04894 0.05376 0.05651 0.06006 0.06489 0.06610 0.07794 0.08718 0.09315 0.10769 0.11854 0.12398 0.13690 0.15185 0.16602 0.17217 0.19057 0.22339 0.23548 0.27333 0.28548 0.29802 0.31024 0.31809 0.32450 0.32642 0.32799 0.34077 0.35008 0.35039 0.36255 0.37914 0.38278 0.38911 0.38943 0.40328 0.40351 0.41364 0.41595 0.41977 0.43930 0.44629 0.44860 0.44867 0.47253 0.48089 0.48128 0.48481 0.48824 0.51929 0.52551 0.55639 0.56592 0.59363 0.63180 0.64021 0.68793 0.70044 0.74485 0.90042 0.90552 0.94064 0.95407 0.95594 1.02761 1.05311 1.06064 1.14048 1.14962 1.22508 1.33126 1.44329 5.94354 6.52900 6.58098 6.79751 22.26655 22.45725 22.50802 22.54390 22.57479 22.61904 22.68117 22.74759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br C C C C C C C C H H H H H H 0.068407 0.068401 0.068396 0.068413 0.598715 0.598714 -0.390416 -0.390417 -0.274108 -0.274110 -0.931408 -0.931410 0.239829 0.239831 0.265382 0.265384 0.355199 0.355199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br C C C C C C C C 0.068407 0.068401 0.068396 0.068413 0.598715 0.598714 -0.150586 -0.150587 -0.008726 -0.008726 -0.576209 -0.576211 0.00000 -2.68076230e-06 4.99185329e-05 9.60706136e-01 2.19320175e+02 4.29508632e-03 1.54588259e+02 -4.06100071e-04 -1.05145289e-02 1.11270835e+02 -4.4062 -0.0003 -0.0002 0.0002 4.0814 4.9726 13.5517 29.7094 53.4689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5456 29.6686 53.4593 69.7069 74.5808 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