Gaussian 09 GINC-KIMIK2063 CBGUSER 000278583 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.8923999999999 0 1 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15965.inp" -scrdir="/scratch/" chk=000278583.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 7 8 5 10 6 10 6 7 13 8 14 9 15 9 16 17 18 11 12 19 20 21 22 23 24 1.9742 1.9742 1.4372 1.4536 1.4372 1.4536 1.5551 1.5419 1.1074 1.542 1.1074 1.532 1.112 1.532 1.112 1.1167 1.1071 1.5133 1.5169 1.0972 1.097 1.0999 1.0973 1.0998 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 6 3 3 3 6 6 7 4 4 4 5 5 8 1 1 1 5 5 9 2 2 2 6 6 9 7 7 7 8 8 17 3 3 3 4 4 11 10 10 10 19 19 20 10 10 10 22 22 23 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 6 7 13 7 13 13 5 8 14 8 14 14 5 9 15 9 15 15 6 9 16 9 16 16 8 17 18 17 18 18 4 11 12 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 111.0801 111.0758 105.169 108.6237 104.8873 107.0909 115.5022 114.9448 105.168 108.6372 104.8802 107.0896 115.5013 114.9428 109.8733 111.3346 105.6766 106.6334 110.8135 112.5571 109.8768 111.333 105.6743 106.6414 110.8085 112.5544 106.9022 109.0575 113.1942 109.0619 113.1954 105.3401 105.0533 107.7696 109.9757 107.8091 109.9673 115.7033 111.337 111.4379 110.8287 108.5909 107.2234 107.2351 111.1056 111.6192 111.0858 107.3908 108.0596 107.3927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 10 5 5 5 10 10 10 6 6 6 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 4 4 4 5 5 5 14 14 14 1 1 1 5 5 5 15 15 15 2 2 2 6 6 6 16 16 16 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 10 10 10 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 7 13 4 11 12 5 8 14 3 11 12 4 8 14 4 8 14 4 8 14 1 9 15 1 9 15 1 9 15 2 9 16 2 9 16 2 9 16 8 17 18 8 17 18 8 17 18 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -9.6254 104.7483 -131.8781 15.4585 130.2156 -102.8367 9.7516 -104.6263 131.9994 -15.5108 -130.2404 102.7901 -0.0752 115.3765 -115.169 -115.5126 -0.0609 129.3937 115.0283 -129.5201 -0.0655 140.4498 -98.7708 24.0403 -106.4402 14.3392 137.1503 23.3361 144.1155 -93.0733 -140.3419 98.8739 -23.9361 106.5434 -14.2408 -137.0508 -23.229 -144.0132 93.1768 96.481 -145.7377 -28.8323 -23.3586 94.4227 -148.6719 -145.0713 -27.29 89.6154 -96.5269 145.6948 28.7858 23.3211 -94.4573 148.6338 145.0313 27.253 -89.656 61.4402 -177.1542 -57.8165 174.3578 -64.2366 55.101 -62.0909 59.3147 178.6523 -62.7511 57.0897 176.9195 -177.9703 -58.1295 61.7003 59.6164 179.4572 -60.713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4465 NPrTT= 21579 LenC2= 4391 LenP2D= 15614. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.71D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00438 0.00544 0.00572 0.00995 0.02142 0.02526 0.04011 0.04638 0.04751 0.04794 0.04964 0.05423 0.05615 0.05692 0.05742 0.05816 0.05831 0.05963 0.05995 0.06380 0.07185 0.07522 0.08034 0.08637 0.09037 0.09118 0.10263 0.10701 0.13162 0.13953 0.14860 0.15025 0.15379 0.15863 0.15976 0.16001 0.16013 0.16105 0.17839 0.18088 0.20557 0.21095 0.24638 0.26561 0.27906 0.28618 0.30435 0.30778 0.31741 0.32299 0.32400 0.32674 0.32882 0.32893 0.33050 0.33349 0.33884 0.33975 0.33987 0.34012 0.34051 0.35185 0.36408 0.37872 0.39545 RFO step: Lambda=-4.35219074D-07. 1 2 3 0.00222103 0.00000320 0.00000000 0.00000333 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.85848 3.85837 2.80378 2.80686 2.80418 2.80674 2.96995 2.92121 2.08275 2.92167 2.08274 2.91402 2.07649 2.91371 2.07649 2.09703 2.07834 2.90460 2.87823 2.08509 2.08494 2.08697 2.08403 2.08169 2.08407 1.87216 1.87238 1.83281 1.86127 1.92756 1.86544 1.98669 1.97998 1.83230 1.86212 1.92628 1.86534 1.98639 1.98128 1.92709 1.96135 1.79904 1.84938 1.93738 1.99154 1.92597 1.96161 1.79961 1.84924 1.93729 1.99201 1.85702 1.87546 1.98541 1.87470 1.98540 1.88026 1.81375 1.92849 1.89275 1.92922 1.89198 1.99808 1.92007 1.92023 1.93968 1.90212 1.89026 1.89067 1.92138 1.91721 1.92086 1.90287 1.89869 1.90251 0.35647 2.33222 -1.79232 -0.57863 1.49108 -2.58898 -0.35625 -2.33202 1.79114 0.57860 -1.49060 2.58949 -0.00016 1.97334 -2.10838 -1.97296 0.00053 2.20200 2.11015 -2.19954 0.00193 2.49535 -1.65968 0.51139 -1.83454 0.29363 2.46470 0.36955 2.49771 -1.61441 -2.49688 1.65855 -0.51294 1.83325 -0.29450 -2.46599 -0.37128 -2.49903 1.61266 1.62484 -2.65461 -0.57492 -0.48125 1.52249 -2.68101 -2.61821 -0.61448 1.46521 -1.62324 2.65569 0.57654 0.48154 -1.52272 2.68131 2.61858 0.61432 -1.46483 1.09837 -3.08906 -0.99504 3.09631 -1.09112 1.00290 -1.04448 1.05128 -3.13789 -1.11262 0.98299 3.07782 -3.07132 -0.97571 1.11912 1.04944 -3.13813 -1.04330 0.00007 0.00006 0.00002 -0.00002 0.00007 0.00003 -0.00009 -0.00011 -0.00001 -0.00011 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00004 -0.00003 0.00006 -0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00009 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00004 0.00009 -0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00003 -0.00001 -0.00003 -0.00005 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00004 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00003 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00015 0.00024 0.00020 0.00012 0.00024 0.00012 0.00017 -0.00012 0.00001 -0.00017 0.00001 0.00020 0.00001 0.00023 -0.00002 -0.00009 0.00000 0.00019 -0.00004 0.00003 0.00003 -0.00005 -0.00001 0.00005 0.00000 -0.00033 -0.00038 -0.00016 -0.00014 0.00018 0.00007 -0.00020 0.00022 -0.00016 -0.00018 0.00022 0.00008 -0.00018 0.00020 0.00008 0.00014 -0.00027 0.00005 0.00005 -0.00004 0.00013 0.00019 -0.00035 0.00003 0.00002 -0.00001 0.00009 -0.00021 0.00012 -0.00021 0.00017 0.00000 -0.00045 0.00029 0.00003 0.00026 -0.00009 -0.00009 -0.00014 -0.00015 0.00033 -0.00006 0.00003 -0.00001 0.00005 0.00001 -0.00003 -0.00007 0.00008 -0.00006 0.00113 0.00108 0.00137 -0.00204 -0.00184 -0.00174 -0.00146 -0.00140 -0.00165 0.00217 0.00195 0.00194 0.00020 -0.00004 0.00015 0.00040 0.00016 0.00034 0.00021 -0.00004 0.00015 -0.00048 -0.00023 -0.00023 -0.00069 -0.00044 -0.00044 -0.00075 -0.00050 -0.00050 0.00028 -0.00004 -0.00005 0.00052 0.00020 0.00018 0.00055 0.00023 0.00022 0.00079 0.00049 0.00042 0.00058 0.00028 0.00021 0.00051 0.00021 0.00014 -0.00077 -0.00047 -0.00042 -0.00048 -0.00019 -0.00014 -0.00045 -0.00015 -0.00010 -0.00037 -0.00063 -0.00053 -0.00059 -0.00085 -0.00075 -0.00057 -0.00083 -0.00073 -0.00025 -0.00029 -0.00037 0.00030 0.00026 0.00018 0.00009 0.00005 -0.00003 0.00024 0.00016 0.00000 0.00000 0.00012 0.00014 -0.00022 -0.00039 -0.00003 -0.00046 0.00002 -0.00003 0.00007 -0.00008 0.00008 0.00011 -0.00010 -0.00017 0.00007 -0.00003 0.00001 -0.00005 -0.00004 0.00010 -0.00001 0.00007 -0.00012 0.00012 0.00036 -0.00012 0.00001 -0.00033 0.00001 -0.00008 0.00025 0.00005 0.00005 -0.00042 0.00018 -0.00014 -0.00053 -0.00026 0.00036 0.00041 0.00014 -0.00022 -0.00049 -0.00037 0.00023 0.00063 0.00021 -0.00013 0.00032 -0.00039 0.00024 -0.00033 0.00036 -0.00011 -0.00032 0.00003 -0.00012 0.00006 0.00042 -0.00032 -0.00017 0.00011 0.00000 0.00024 0.00015 -0.00022 0.00057 -0.00025 -0.00015 0.00012 -0.00008 -0.00073 -0.00052 -0.00034 0.00018 -0.00018 0.00015 -0.00098 -0.00110 -0.00151 0.00052 0.00102 0.00052 0.00105 0.00132 0.00129 0.00059 0.00085 0.00082 0.00080 0.00106 0.00103 -0.00098 -0.00148 -0.00082 -0.00068 -0.00118 -0.00052 -0.00109 -0.00159 -0.00093 -0.00074 -0.00016 -0.00095 -0.00077 -0.00019 -0.00099 -0.00038 0.00020 -0.00060 0.00091 0.00127 0.00171 0.00116 0.00152 0.00195 0.00030 0.00066 0.00109 -0.00023 -0.00065 -0.00106 -0.00064 -0.00105 -0.00146 0.00045 0.00003 -0.00038 -0.00233 -0.00264 -0.00250 -0.00273 -0.00304 -0.00289 -0.00243 -0.00274 -0.00259 -0.00101 -0.00097 -0.00087 -0.00092 -0.00089 -0.00078 -0.00111 -0.00108 -0.00097 0.00038 0.00040 0.00020 0.00012 0.00035 0.00025 -0.00004 -0.00052 -0.00002 -0.00063 0.00003 0.00017 0.00008 0.00015 0.00007 0.00002 -0.00011 0.00003 0.00003 0.00000 0.00004 -0.00010 -0.00005 0.00015 -0.00001 -0.00028 -0.00052 -0.00004 0.00022 0.00006 0.00008 -0.00053 0.00023 -0.00025 0.00007 0.00027 0.00012 -0.00060 0.00038 -0.00006 -0.00039 -0.00053 0.00041 0.00046 0.00010 -0.00009 -0.00030 -0.00072 0.00025 0.00065 0.00020 -0.00004 0.00011 -0.00026 0.00002 -0.00016 0.00036 -0.00056 -0.00003 0.00005 0.00014 -0.00002 0.00033 -0.00046 -0.00032 0.00044 -0.00006 0.00027 0.00013 -0.00016 0.00059 -0.00028 -0.00022 0.00020 -0.00013 0.00040 0.00056 0.00102 -0.00186 -0.00203 -0.00159 -0.00243 -0.00249 -0.00316 0.00268 0.00296 0.00246 0.00126 0.00128 0.00144 0.00099 0.00101 0.00117 0.00100 0.00102 0.00118 -0.00146 -0.00171 -0.00104 -0.00137 -0.00162 -0.00095 -0.00184 -0.00209 -0.00142 -0.00045 -0.00020 -0.00101 -0.00025 0.00000 -0.00081 0.00017 0.00043 -0.00038 0.00170 0.00176 0.00212 0.00174 0.00180 0.00216 0.00081 0.00087 0.00123 -0.00100 -0.00112 -0.00148 -0.00112 -0.00124 -0.00160 0.00000 -0.00012 -0.00048 -0.00270 -0.00327 -0.00303 -0.00332 -0.00389 -0.00365 -0.00300 -0.00356 -0.00332 -0.00126 -0.00127 -0.00124 -0.00062 -0.00063 -0.00060 -0.00102 -0.00103 -0.00099 3.85887 3.85877 2.80399 2.80698 2.80453 2.80700 2.96990 2.92069 2.08273 2.92104 2.08276 2.91419 2.07656 2.91387 2.07656 2.09705 2.07824 2.90463 2.87826 2.08509 2.08498 2.08688 2.08398 2.08184 2.08406 1.87188 1.87186 1.83277 1.86150 1.92762 1.86551 1.98616 1.98021 1.83205 1.86219 1.92656 1.86547 1.98579 1.98166 1.92703 1.96096 1.79851 1.84979 1.93784 1.99164 1.92588 1.96132 1.79889 1.84949 1.93794 1.99221 1.85698 1.87557 1.98515 1.87472 1.98523 1.88062 1.81319 1.92846 1.89281 1.92936 1.89196 1.99840 1.91962 1.91990 1.94013 1.90206 1.89053 1.89081 1.92122 1.91780 1.92058 1.90266 1.89890 1.90238 0.35687 2.33278 -1.79129 -0.58049 1.48905 -2.59056 -0.35869 -2.33451 1.78798 0.58128 -1.48764 2.59195 0.00110 1.97461 -2.10694 -1.97197 0.00154 2.20317 2.11116 -2.19852 0.00311 2.49389 -1.66139 0.51035 -1.83590 0.29200 2.46374 0.36771 2.49562 -1.61583 -2.49733 1.65836 -0.51394 1.83300 -0.29450 -2.46680 -0.37111 -2.49860 1.61228 1.62654 -2.65285 -0.57280 -0.47951 1.52429 -2.67885 -2.61740 -0.61361 1.46644 -1.62423 2.65458 0.57506 0.48042 -1.52396 2.67971 2.61858 0.61421 -1.46531 1.09566 -3.09233 -0.99806 3.09298 -1.09501 0.99925 -1.04748 1.04771 -3.14121 -1.11389 0.98172 3.07659 -3.07194 -0.97634 1.11853 1.04842 -3.13916 -1.04429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000031 0.008377 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032782e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 7 8 5 10 6 10 6 7 13 8 14 9 15 9 16 17 18 11 12 19 20 21 22 23 24 2.0418 2.0418 1.4837 1.4853 1.4839 1.4853 1.5716 1.5458 1.1021 1.5461 1.1021 1.542 1.0988 1.5419 1.0988 1.1097 1.0998 1.537 1.5231 1.1034 1.1033 1.1044 1.1028 1.1016 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 6 3 3 3 6 6 7 4 4 4 5 5 8 1 1 1 5 5 9 2 2 2 6 6 9 7 7 7 8 8 17 3 3 3 4 4 11 10 10 10 19 19 20 10 10 10 22 22 23 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 6 7 13 7 13 13 5 8 14 8 14 14 5 9 15 9 15 15 6 9 16 9 16 16 8 17 18 17 18 18 4 11 12 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 107.2667 107.2795 105.0124 106.643 110.4408 106.8818 113.8288 113.4447 104.9831 106.6915 110.368 106.8761 113.8118 113.5191 110.414 112.3771 103.0774 105.9616 111.0036 114.1069 110.3502 112.392 103.1098 105.9534 110.9984 114.1335 106.3992 107.4562 113.7558 107.4124 113.7548 107.731 103.9204 110.4941 108.4467 110.536 108.4024 114.4813 110.0121 110.0209 111.1356 108.9836 108.304 108.3276 110.0872 109.8482 110.0571 109.0266 108.7872 109.006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 5 5 5 10 10 10 6 6 6 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 4 4 4 5 5 5 14 14 14 1 1 1 5 5 5 15 15 15 2 2 2 6 6 6 16 16 16 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 10 10 10 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 7 13 4 11 12 5 8 14 3 11 12 4 8 14 4 8 14 4 8 14 1 9 15 1 9 15 1 9 15 2 9 16 2 9 16 2 9 16 8 17 18 8 17 18 8 17 18 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 20.4242 133.6261 -102.6922 -33.1531 85.4323 -148.3374 -20.4119 -133.6149 102.625 33.1514 -85.4053 148.367 -0.0089 113.0638 -120.8012 -113.0423 0.0304 126.1654 120.9029 -126.0244 0.1106 142.9729 -95.0925 29.3006 -105.1111 16.8235 141.2166 21.1736 143.1082 -92.4987 -143.0605 95.0281 -29.3891 105.0375 -16.8738 -141.2911 -21.2726 -143.184 92.3988 93.0963 -152.098 -32.9408 -27.5733 87.2324 -153.6104 -150.0125 -35.2068 83.9504 -93.0045 152.16 33.0331 27.5902 -87.2453 153.6278 150.0335 35.1981 -83.9288 62.9319 -176.99 -57.0114 177.4053 -62.5166 57.462 -59.8444 60.2337 -179.7877 -63.7485 56.3211 176.3462 -175.9737 -55.9042 64.121 60.1286 -179.8018 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.863446 0.000000 4.042421 5.025362 0.000000 5.025080 4.041855 2.307261 0.000000 2.888679 3.789193 1.437246 2.377734 0.000000 3.787861 2.888779 2.377778 1.437208 1.555136 0.000000 1.974155 3.661830 2.420482 3.397440 1.541945 2.491082 0.000000 3.661264 1.974165 3.396203 2.420688 2.491093 1.541984 2.461434 0.000000 2.906004 2.905991 3.251200 3.252611 2.465141 2.465306 1.531979 1.531987 0.000000 5.133071 5.132334 1.453627 1.453574 2.383606 2.383470 3.316416 3.315283 3.536998 0.000000 6.352272 6.352562 2.397047 2.397607 3.505356 3.505905 4.669569 4.669369 5.033587 1.513308 0.000000 5.577774 5.575403 2.433253 2.433085 3.297665 3.296963 3.607329 3.604936 3.455413 1.516936 2.565627 0.000000 2.866101 4.232985 2.027245 3.145537 1.107362 2.264416 2.245906 3.349865 3.397238 3.156117 3.941999 4.262825 0.000000 4.229997 2.865721 3.146556 2.027123 2.264410 1.107367 3.349099 2.245921 3.396915 3.156655 3.943758 4.262431 2.508662 0.000000 2.513990 4.727855 2.467935 3.958942 2.198321 3.359638 1.111987 3.383838 2.211435 3.464195 4.745949 3.489649 2.824904 4.288404 0.000000 4.727424 2.513963 3.956524 2.467733 3.359062 2.198292 3.383638 1.111987 2.211408 3.461680 4.744921 3.484817 4.288528 2.825520 4.149275 0.000000 3.813239 3.813053 3.311586 3.313860 3.000559 3.001087 2.170493 2.170557 1.116662 3.325314 4.827939 2.780171 4.050571 4.050925 2.374682 2.374585 0.000000 2.890379 2.890118 4.296436 4.297652 3.404731 3.404729 2.215565 2.215586 1.107134 4.641363 6.140368 4.451279 4.195613 4.194900 2.794669 2.794922 1.768275 0.000000 6.708677 7.210181 2.675740 3.366135 4.012648 4.349107 5.043013 5.465820 5.578606 2.168492 1.097239 2.865708 4.372873 4.865114 4.885138 5.598857 5.280747 6.668490 0.000000 7.221236 6.735148 3.367808 2.700657 4.362662 4.038044 5.472289 5.061600 5.586003 2.169584 1.097023 2.846488 4.881441 4.408893 5.597010 4.901683 5.279973 6.675843 1.781822 0.000000 6.339187 6.325787 2.640152 2.619508 3.499823 3.489999 4.887817 4.876147 5.400793 2.164164 1.099907 3.507147 3.650343 3.636196 5.104071 5.084570 5.408668 6.494464 1.768736 1.768695 0.000000 5.966084 6.510579 2.726783 3.392704 3.843181 4.184749 4.043489 4.547303 4.137361 2.168861 2.844633 1.097313 4.702975 5.152335 3.624197 4.519468 3.393424 5.075931 2.708399 3.212661 3.849000 0.000000 4.958805 4.962942 2.691515 2.699268 3.145913 3.149465 3.009805 3.014245 2.577402 2.177168 3.513055 1.099819 4.216906 4.221382 2.919716 2.926878 1.738351 3.476000 3.860664 3.852262 4.330907 1.770626 0.000000 6.503831 5.947223 3.392384 2.717984 4.179007 3.831705 4.541455 4.026090 4.124874 2.168642 2.852484 1.097351 5.147694 4.692114 4.519334 3.602226 3.382103 5.062571 3.256952 2.695663 3.843141 1.776191 1.770679 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1.07795 1.08760 1.09044 1.12312 1.13682 1.18890 1.20860 1.25086 1.27429 1.30708 1.37100 1.41401 1.81796 1.81901 6.64150 6.96987 22.38201 22.45380 22.54186 22.56973 22.62196 22.63364 22.63932 22.65159 41.55928 41.56487 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 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 -18.78379 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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 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21307 0.76911 1.03068 1.29101 1.34221 0.24644 0.47392 0.52019 0.02263 0.02603 0.02875 1.21307 0.76911 1.03742 1.33721 1.28929 0.25176 0.51483 0.47394 0.02291 0.02561 0.02892 1.13233 0.85934 0.94224 0.91495 0.97926 1.11859 1.34127 0.18209 0.34071 0.45039 1.13233 0.85934 0.94226 0.91474 0.98133 1.17092 1.28691 0.18491 0.38907 0.39915 1.17447 0.81392 0.75154 0.54410 0.73455 0.91639 0.90310 0.02627 0.13921 0.11089 1.17447 0.81392 0.75154 0.54409 0.73160 0.86332 0.95909 0.02555 0.02292 0.22798 1.17451 0.81395 0.72695 0.76838 0.76163 0.89060 0.90246 0.11653 0.16096 0.18790 1.17451 0.81395 0.72698 0.76837 0.76533 0.92977 0.85960 0.12005 0.23816 0.10689 1.17429 0.81414 0.72660 0.61733 0.94803 0.83577 0.88486 0.33956 0.01591 0.10017 1.17465 0.81384 0.78053 0.37187 0.84927 0.68394 0.90745 -0.02621 0.04140 0.05694 1.17419 0.81425 0.72944 0.67701 0.88990 0.93600 0.91339 0.15263 0.21094 0.19859 1.17419 0.81423 0.72844 0.67733 0.93270 0.93496 0.87285 0.20664 0.22124 0.12325 0.51253 0.18791 0.51251 0.18796 0.50536 0.16200 0.50535 0.16212 0.50975 0.25872 0.50421 0.17931 0.50960 0.26575 0.50988 0.26659 0.50860 0.24989 0.50976 0.25797 0.51728 0.27035 0.50972 0.25773 -2.8523 -0.4119 -1.5818 3.2874 -95.5178 -98.0414 -86.5521 -0.0541 0.5762 3.4500 -2.1474 -4.6710 6.8183 -0.0541 0.5762 3.4500 -184.7470 -21.3577 -7.3235 -57.0975 -5.5174 -1.9505 -49.2837 -2.8557 -5.4609 2.3222 -2540.7639 -1063.8806 -478.1062 6.7351 35.2025 16.1267 93.7711 15.0451 83.7435 -625.6266 -511.3414 -252.6997 35.3986 17.3165 -7.3988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834956 0.000000 4.150222 5.117904 0.000000 5.119106 4.150833 2.339589 0.000000 2.959814 3.844131 1.483699 2.424434 0.000000 3.846048 2.958832 2.424746 1.483908 1.571628 0.000000 2.041820 3.692567 2.429970 3.418019 1.545836 2.504127 0.000000 3.693587 2.041760 3.418588 2.431098 2.504230 1.546079 2.469367 0.000000 2.990689 2.990761 3.213750 3.213821 2.465462 2.465392 1.542034 1.541871 0.000000 5.323898 5.323598 1.485329 1.485265 2.390777 2.391091 3.564886 3.565810 3.878038 0.000000 6.015725 6.015261 2.483413 2.483991 3.134650 3.135295 4.589142 4.590287 5.119918 1.537049 0.000000 6.423532 6.423553 2.440839 2.440107 3.657399 3.657365 4.483757 4.484446 4.580589 1.523093 2.573439 0.000000 2.889102 4.215751 2.135011 3.212214 1.102144 2.254848 2.227115 3.322609 3.379162 3.009287 3.249832 4.393422 0.000000 4.219606 2.889361 3.211637 2.134276 2.254634 1.102138 3.323232 2.228237 3.379997 3.008238 3.248925 4.392064 2.461870 0.000000 2.528194 4.754749 2.474103 4.001831 2.194240 3.385323 1.098829 3.413216 2.229226 3.813065 4.900602 4.467238 2.796600 4.270206 0.000000 4.755655 2.528630 4.003244 2.475863 3.385752 2.194392 3.413515 1.098833 2.229404 3.814855 4.902588 4.468870 4.270050 2.796994 4.229275 0.000000 3.905448 3.905354 3.137417 3.136744 2.909924 2.909392 2.153126 2.152403 1.109703 3.671182 5.099706 4.005051 3.958421 3.958316 2.406500 2.405985 0.000000 3.003152 3.003879 4.255997 4.256271 3.422209 3.422249 2.225724 2.225566 1.099813 4.977661 6.204666 5.628488 4.202815 4.204099 2.780341 2.780391 1.784491 0.000000 6.426663 6.940638 2.761432 3.438456 3.674513 4.040325 5.052433 5.474151 5.785878 2.177326 1.103383 2.834360 3.656476 4.216143 5.158637 5.849474 5.704626 6.865781 0.000000 6.938179 6.421159 3.437912 2.758895 4.036914 3.670506 5.470881 5.049586 5.783332 2.177378 1.103303 2.837445 4.213696 3.649216 5.846604 5.156884 5.703005 6.863136 1.796314 0.000000 5.521767 5.523690 2.732151 2.736376 2.866073 2.869076 4.409842 4.413184 5.055612 2.192330 1.104377 3.524878 2.673005 2.676193 4.880001 4.885203 5.272739 6.083807 1.789552 1.789753 0.000000 6.817412 7.305237 2.718958 3.404622 4.139120 4.467143 4.950724 5.380778 5.297170 2.165596 2.834055 1.102820 4.726549 5.171886 4.732737 5.478396 4.717787 6.331116 2.648559 3.204031 3.837818 0.000000 6.235955 6.233896 2.653846 2.649623 3.754685 3.752915 4.207572 4.205860 4.071255 2.161626 3.514355 1.101583 4.667945 4.664781 4.105621 4.103173 3.293482 5.032441 3.832753 3.833250 4.340973 1.794936 0.000000 7.307040 6.821140 3.405152 2.720797 4.467809 4.140973 5.382163 4.955229 5.300985 2.165232 2.830882 1.102844 5.172747 4.726080 5.478530 4.739181 4.721989 6.335361 3.194700 2.648499 3.837200 1.793283 1.794725 0.000000 0.6201704 0.3529637 0.2528732 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4465 NPrTT= 21579 LenC2= 4387 LenP2D= 15411. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.44D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -488.432255869288 -488.479665779906 -0.047409910618 -488.626404007844 -0.146738227938 -488.635321342891 -0.008917335046 -488.638992997930 -0.003671655039 -488.639106149709 -0.000113151779 -488.639127835353 -0.000021685643 -488.639128312237 -0.000000476884 -488.639128379549 -0.000000067312 -488.639128381744 -0.000000002195 -488.639128381994 -0.000000000250 -488.639128382012 -0.000000000018 -488.639128382005 0.000000000007 -488.639128382 13 4.691300099971e+02 -2.592808030107e+03 9.032898543744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255032. IVT= 84298 IEndB= 84298 NGot= 402653184 MDV= 344986341 LenX= 344986341 LenY= 344964584 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.12217654e+00 -1.62038304e-01 -6.22325383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017495292 0.010157182 0.002869344 0.017257305 -0.007525548 0.007924301 -0.014788073 0.019167557 -0.003963846 -0.015305475 -0.018209301 0.006680915 0.008584925 0.008719063 0.007147781 0.008429042 -0.003715627 0.010546342 -0.007841245 0.002423403 -0.008494853 -0.007791273 -0.006436652 -0.006001917 0.002897094 -0.004833132 -0.016873626 -0.009197747 -0.000039500 -0.000788196 -0.010259101 0.001576142 0.004683695 -0.006309172 -0.002962803 -0.010771543 0.006976129 -0.005280137 -0.003612858 0.007054709 0.002415245 -0.005819661 0.003613990 -0.002464693 0.007289483 0.003774262 0.005851347 0.004980048 0.005751679 0.001187476 0.004396007 -0.002922543 0.000937216 0.003071309 -0.001729843 0.002446348 -0.003883230 -0.001993386 -0.004143799 -0.002023457 0.003840238 0.000157206 0.000788051 -0.002821124 0.003719432 -0.000617473 -0.001844915 0.000324055 0.001017186 -0.002870767 -0.003470482 0.001456197 0.019167557 0.007386782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.652944419140 -488.654104589960 -0.001160170821 -488.654086005309 0.000018584652 -488.654127592011 -0.000041586703 -488.654129166101 -0.000001574090 -488.654129373403 -0.000000207302 -488.654129380879 -0.000000007476 -488.654129381593 -0.000000000714 -488.654129381635 -0.000000000043 -488.654129381641 -0.000000000005 -488.654129382 10 4.685927902356e+02 -2.561641702733e+03 8.881408783629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255032. IVT= 84298 IEndB= 84298 NGot= 402653184 MDV= 344986341 LenX= 344986341 LenY= 344964584 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= 10731 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 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 -18.787902 -18.787867 -10.020921 -9.980080 -9.980014 -9.972997 -9.972927 -9.931962 -9.903105 -9.901176 -1.002268 -0.915490 -0.808861 -0.747181 -0.733303 -0.702992 -0.660194 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1.128235 1.156969 1.181321 1.232814 1.247229 1.271687 1.355347 1.374209 1.782632 1.795805 6.443145 6.780547 22.388963 22.448913 22.543716 22.575928 22.613761 22.613842 22.627467 22.636182 41.544672 41.552672 29.116608 29.116612 15.962304 15.958902 15.957434 15.958661 15.958746 15.956504 15.955373 15.954852 2.231640 2.747977 1.273023 0.774208 1.213386 1.055754 1.546913 1.398406 1.411364 1.569030 1.468575 1.565902 1.029134 1.445006 1.245934 1.268970 1.230022 1.216680 1.325717 1.088881 1.238496 1.312163 1.099824 1.339076 1.194974 1.189227 1.516668 1.423802 2.345625 0.702637 0.784692 0.892488 2.190471 2.204994 0.858742 1.411585 1.451259 1.514188 0.278879 0.601840 0.521163 0.852854 1.634510 0.808211 0.412643 1.423254 1.438204 0.958155 1.119219 1.567801 1.470372 1.248500 1.107693 1.483484 2.005306 1.192171 1.319520 1.257641 1.118636 1.360490 1.148276 1.471594 1.502786 1.336874 1.555532 1.775341 1.556407 1.959722 1.383088 1.475855 1.081814 1.460582 1.313715 1.479212 2.009185 2.524700 2.117172 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-0.12693 -0.18820 -0.16161 0.24618 -0.09813 -0.07894 0.16330 -0.23087 -0.68463 -0.07042 -0.27387 0.25553 0.49077 0.02628 -0.23874 0.35714 -0.01976 -0.18085 -0.88956 0.58296 1.62508 0.98311 0.03685 -0.33675 0.10609 -0.26503 0.17998 -0.02232 0.51041 0.39272 -0.02730 0.31594 0.02123 0.26149 0.17142 -0.10943 0.03347 0.02858 0.32914 -0.10052 0.16829 -0.07896 0.03952 0.22234 0.21633 0.19541 -0.17714 0.09238 0.15621 -0.03582 0.00492 -0.30299 -0.07915 -0.00916 -0.04289 0.09198 0.75602 0.15031 0.40199 -0.51988 -0.16778 -0.31549 -1.05004 0.44374 0.44817 0.20744 0.74903 -0.38409 -0.27269 0.88174 -0.61910 -1.32012 -0.74524 -1.06138 -0.47859 0.95482 0.02771 -0.30110 0.24274 -0.11197 0.23119 0.13255 -0.28126 0.08188 -0.00212 -0.11933 -0.05660 -0.05329 -0.03137 0.00122 0.02838 -0.00619 -0.04837 -0.11700 0.04988 -0.00591 -0.00841 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 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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 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 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 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21426 0.76768 1.11474 1.26552 1.27210 0.34543 0.47102 0.46951 0.02564 0.02606 0.02835 1.21426 0.76769 1.12069 1.35080 1.18074 0.34972 0.53897 0.39721 0.02589 0.02742 0.02673 1.13245 0.85924 0.94917 0.93464 0.99296 1.17451 1.22638 0.22604 0.38059 0.40114 1.13245 0.85924 0.94916 0.93460 0.99676 1.10788 1.28920 0.22997 0.36251 0.41549 1.17450 0.81393 0.74952 0.55512 0.75638 0.91090 0.86794 -0.00194 0.12192 0.12405 1.17450 0.81393 0.74951 0.55538 0.75409 0.84361 0.93728 -0.00121 0.02412 0.22101 1.17457 0.81393 0.72904 0.78710 0.76740 0.88400 0.87388 0.10810 0.16279 0.20008 1.17457 0.81394 0.72902 0.78715 0.77025 0.94890 0.80610 0.11008 0.24033 0.12066 1.17430 0.81417 0.73012 0.61499 0.95227 0.82808 0.88575 0.29383 0.02551 0.10703 1.17472 0.81384 0.77623 0.41366 0.80249 0.67859 0.92596 -0.02488 0.05568 0.06652 1.17422 0.81433 0.72842 0.67791 0.91038 0.93225 0.88258 0.18581 0.20705 0.15543 1.17420 0.81426 0.72794 0.69100 0.91775 0.93216 0.88105 0.19479 0.20464 0.15287 0.51514 0.19738 0.51514 0.19720 0.50964 0.15896 0.50964 0.15899 0.50580 0.24493 0.50715 0.18779 0.50724 0.26208 0.50726 0.26198 0.51147 0.25781 0.50683 0.26898 0.50758 0.25590 0.50684 0.26910 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br O O C C C C C C C C H H H H H H H H H H H H -0.000304 -0.000111 -0.277135 -0.277261 -0.072334 -0.072235 -0.500896 -0.500993 -0.426049 0.317201 -0.668374 -0.690669 0.287480 0.287665 0.331405 0.331366 0.249263 0.305057 0.230678 0.230759 0.230720 0.224187 0.236522 0.224057 0.00000 -1.27323094e+00 -1.17858853e-01 -4.66877502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2362 -0.2996 -1.1867 3.4599 -93.6964 -98.1462 -87.0688 -1.5443 -4.4694 3.4067 -0.7260 -5.1757 5.9017 -1.5443 -4.4694 3.4067 -198.6186 -28.0051 -35.9810 -58.6891 -9.7329 -17.5831 -49.7993 -6.7485 -13.4838 2.4890 -2741.5337 -1064.2650 -546.9219 -46.5564 -153.0353 -50.2669 86.9903 -172.4258 71.9890 -661.0202 -539.7884 -263.1881 36.6130 -58.9845 -14.7677 0 -488.6541294 7.785E-9 8.266E-5 -0.5397397,-3.8480303,4.38777,-1.1481675,-3.3228913,2.5328324 C01 [X(C8H12Br2O2)] -1.2732309 -0.1178589 -0.4668775 @ 0.000058493 0.000043254 0.000014800 0.000044913 -0.000055312 0.000010174 0.000018301 -0.000037332 0.000007585 0.000039667 -0.000013434 -0.000101424 0.000107148 -0.000050383 -0.000025797 0.000180599 0.000016711 -0.000022746 -0.000277839 -0.000143034 0.000044801 -0.000300834 0.000142176 -0.000069300 0.000163312 -0.000000190 -0.000025814 -0.000283172 0.000055594 0.000097027 0.000107767 0.000060771 0.000131352 0.000010579 -0.000015236 -0.000064679 0.000011403 -0.000049326 0.000035863 -0.000002391 0.000053555 0.000014631 0.000059000 0.000070214 0.000003499 0.000082181 -0.000066213 0.000013385 -0.000041745 0.000013852 -0.000015228 -0.000022659 0.000032166 0.000059446 0.000027423 -0.000019319 -0.000019085 -0.000014994 -0.000012477 -0.000036640 -0.000003654 -0.000050066 -0.000016759 0.000030612 0.000009427 0.000021867 -0.000023879 0.000013146 -0.000062481 0.000029769 0.000001456 0.000005523 287.8923999999999 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278583 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.8923999999999 0 1 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16619.inp" -scrdir="/scratch/" chk=000278583-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 000278583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000319 0.000085 0.019812 0.006639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.325383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.2538881218 146 326 146 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834956 0.000000 4.150222 5.117904 0.000000 5.119105 4.150833 2.339589 0.000000 2.959813 3.844131 1.483699 2.424434 0.000000 3.846047 2.958832 2.424746 1.483908 1.571628 0.000000 2.041820 3.692567 2.429970 3.418018 1.545836 2.504127 0.000000 3.693586 2.041759 3.418588 2.431098 2.504231 1.546079 2.469367 0.000000 2.990689 2.990762 3.213750 3.213821 2.465462 2.465392 1.542034 1.541871 0.000000 5.323898 5.323598 1.485329 1.485265 2.390777 2.391091 3.564886 3.565810 3.878039 0.000000 6.015724 6.015261 2.483413 2.483991 3.134650 3.135295 4.589142 4.590287 5.119919 1.537049 0.000000 6.423532 6.423553 2.440839 2.440107 3.657400 3.657366 4.483758 4.484447 4.580589 1.523093 2.573440 0.000000 2.889101 4.215751 2.135011 3.212214 1.102143 2.254847 2.227115 3.322609 3.379162 3.009287 3.249832 4.393423 0.000000 4.219606 2.889361 3.211637 2.134276 2.254634 1.102138 3.323232 2.228237 3.379997 3.008238 3.248924 4.392064 2.461870 0.000000 2.528194 4.754750 2.474103 4.001831 2.194240 3.385323 1.098829 3.413216 2.229226 3.813065 4.900602 4.467238 2.796600 4.270206 0.000000 4.755655 2.528630 4.003244 2.475863 3.385753 2.194392 3.413515 1.098833 2.229404 3.814856 4.902588 4.468871 4.270051 2.796995 4.229276 0.000000 3.905448 3.905354 3.137417 3.136744 2.909925 2.909393 2.153126 2.152404 1.109703 3.671182 5.099706 4.005051 3.958422 3.958316 2.406500 2.405985 0.000000 3.003152 3.003879 4.255997 4.256270 3.422210 3.422248 2.225723 2.225566 1.099812 4.977661 6.204665 5.628488 4.202815 4.204099 2.780341 2.780391 1.784491 0.000000 6.426662 6.940638 2.761432 3.438456 3.674513 4.040325 5.052432 5.474151 5.785878 2.177325 1.103383 2.834360 3.656475 4.216143 5.158637 5.849475 5.704626 6.865780 0.000000 6.938178 6.421159 3.437912 2.758895 4.036914 3.670506 5.470881 5.049586 5.783332 2.177378 1.103303 2.837445 4.213696 3.649216 5.846604 5.156884 5.703005 6.863136 1.796315 0.000000 5.521767 5.523690 2.732151 2.736376 2.866073 2.869076 4.409842 4.413184 5.055613 2.192330 1.104376 3.524878 2.673005 2.676193 4.880002 4.885204 5.272739 6.083807 1.789552 1.789753 0.000000 6.817411 7.305237 2.718958 3.404622 4.139120 4.467143 4.950724 5.380779 5.297171 2.165596 2.834056 1.102819 4.726549 5.171886 4.732737 5.478396 4.717787 6.331115 2.648559 3.204031 3.837818 0.000000 6.235955 6.233896 2.653846 2.649623 3.754686 3.752916 4.207572 4.205860 4.071256 2.161626 3.514356 1.101583 4.667945 4.664781 4.105621 4.103173 3.293482 5.032441 3.832753 3.833250 4.340973 1.794936 0.000000 7.307039 6.821140 3.405151 2.720797 4.467809 4.140973 5.382163 4.955229 5.300985 2.165232 2.830882 1.102844 5.172747 4.726079 5.478529 4.739181 4.721988 6.335361 3.194700 2.648499 3.837200 1.793283 1.794724 0.000000 C8H12Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:11,12,9,7,8,5,6,10,1,2,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:24BrBrOOCCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7s8;s3s4;s10;s10;s5;s6;s7;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6201703 0.3529638 0.2528732 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= 4465 NPrTT= 21579 LenC2= 4387 LenP2D= 15411. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.44D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -488.454984812039 -488.495729067705 -0.040744255667 -488.638712936384 -0.142983868679 -488.650021975341 -0.011309038956 -488.654115099237 -0.004093123896 -488.654216130011 -0.000101030774 -488.654242307128 -0.000026177117 -488.654242710843 -0.000000403714 -488.654242776433 -0.000000065590 -488.654242778625 -0.000000002192 -488.654242778932 -0.000000000307 -488.654242778943 -0.000000000011 -488.654242778948 -0.000000000005 -488.654242779 13 4.685921999816e+02 -2.561640830849e+03 8.881404999666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255272. IVT= 84538 IEndB= 84538 NGot= 402653184 MDV= 344986101 LenX= 344986101 LenY= 344964344 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652794 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177988. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 6.06D-15 1.33D-09 XBig12= 1.85D+02 5.93D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.06D-15 1.33D-09 XBig12= 3.09D+01 1.15D+00. 72 vectors produced by pass 2 Test12= 6.06D-15 1.33D-09 XBig12= 2.10D-01 5.44D-02. 72 vectors produced by pass 3 Test12= 6.06D-15 1.33D-09 XBig12= 7.39D-05 9.24D-04. 47 vectors produced by pass 4 Test12= 6.06D-15 1.33D-09 XBig12= 1.06D-08 9.22D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.33D-09 XBig12= 1.21D-12 1.66D-07. 1 vectors produced by pass 6 Test12= 6.06D-15 1.33D-09 XBig12= 3.40D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.890 -0.007 103.462 -12.556 -0.003 95.636 250.959 -0.016 161.602 -42.559 -0.006 157.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009S 2018-03-25T09:13:04.000+02:00 -18.78792 -18.78788 -10.02094 -9.98009 -9.98002 -9.97300 -9.97294 -9.93197 -9.90311 -9.90118 -1.00227 -0.91550 -0.80887 -0.74718 -0.73331 -0.70300 -0.66020 -0.64649 -0.64353 -0.54238 -0.54203 -0.53340 -0.48001 -0.45221 -0.44155 -0.43238 -0.42072 -0.39625 -0.37929 -0.37042 -0.36255 -0.35696 -0.35624 -0.34644 -0.33721 -0.33630 -0.31582 -0.30515 -0.29736 -0.25739 -0.24658 -0.24623 -0.23654 -0.23342 -0.22948 -0.06816 -0.06089 0.01731 0.02786 0.03255 0.04158 0.04891 0.05557 0.05891 0.06807 0.08629 0.09417 0.10103 0.10736 0.10954 0.11070 0.12658 0.13335 0.13812 0.15326 0.15416 0.16701 0.17393 0.17996 0.18828 0.19345 0.21422 0.21583 0.21847 0.22552 0.24343 0.24415 0.27126 0.28562 0.29206 0.30922 0.31191 0.32745 0.32821 0.35033 0.36414 0.36690 0.38756 0.38948 0.39423 0.39831 0.40705 0.41223 0.42790 0.44182 0.44370 0.44372 0.45316 0.47759 0.47774 0.48402 0.49947 0.53062 0.55396 0.59515 0.61142 0.66527 0.76890 0.79117 0.87025 0.87886 0.88080 0.92444 0.94907 0.97925 0.97997 1.01382 1.01717 1.02711 1.05651 1.06237 1.08096 1.08604 1.10478 1.12823 1.15696 1.18131 1.23283 1.24723 1.27166 1.35535 1.37418 1.78262 1.79574 6.44312 6.78052 22.38895 22.44890 22.54371 22.57593 22.61376 22.61384 22.62747 22.63618 41.54466 41.55266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br O O C C C C C C C C H H H H H H H H H H H H -0.000247 -0.000147 -0.276939 -0.277044 -0.072534 -0.072360 -0.500941 -0.500869 -0.426079 0.316761 -0.668449 -0.690696 0.287515 0.287663 0.331448 0.331375 0.249265 0.305092 0.230723 0.230801 0.230763 0.224214 0.236601 0.224087 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 O O C C C C C C C C -0.000247 -0.000147 -0.276939 -0.277044 0.214981 0.215302 -0.169493 -0.169494 0.128278 0.316761 0.023838 -0.005795 0.00000 -1.33913899e+00 8.04544420e-04 2.45423818e-01 1.59890486e+02 -6.97323965e-03 1.03461943e+02 -1.25560214e+01 -3.20775104e-03 9.56363295e+01 -0.0003 0.0004 0.0004 6.8461 13.5366 13.7348 43.5636 63.0043 77.0648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4460 62.9765 77.0605 137.2657 152.7695 158.4073 195.5953 217.2989 244.0203 254.0969 294.4699 315.4810 358.4680 413.6876 481.6379 566.2832 600.4428 607.2595 607.9622 732.4253 760.0752 782.0904 798.8808 839.8471 900.1066 917.7220 926.7239 937.7533 964.0206 969.4850 976.9087 990.7582 1086.6670 1087.3932 1139.3567 1147.5954 1184.9237 1187.9492 1195.6386 1201.7377 1211.3310 1268.5704 1276.9935 1277.4050 1293.5348 1309.0440 1324.7403 1381.9741 1393.9743 1433.3853 1453.2393 1453.4685 1472.0584 1473.5826 2987.0530 2995.2175 3009.6787 3049.4036 3064.3376 3093.6518 3103.4813 3106.5668 3113.3111 3113.7505 3116.4728 3120.8866 4.6130 26.2749 4.0334 4.8369 2.9560 1.3582 6.7257 1.0802 3.8277 3.8337 3.4272 2.5384 2.9080 2.9530 3.8081 2.8202 4.5085 4.7027 6.2436 5.8799 7.5465 3.7721 6.5523 3.5798 2.6606 1.9752 3.1592 2.0480 2.0139 3.2442 2.6536 1.5770 1.5152 1.9057 1.8096 1.0930 1.2616 1.5373 1.9845 1.9944 1.4432 1.9206 1.7006 1.3089 1.3027 1.5896 1.5544 1.2930 1.2266 1.0726 1.0497 1.0468 1.0672 1.0463 1.0680 1.0355 1.0356 1.0874 1.0892 1.0997 1.1005 1.0941 1.0894 1.0976 1.0898 1.1007 0.0049 0.0614 0.0141 0.0537 0.0406 0.0201 0.1516 0.0301 0.1343 0.1458 0.1751 0.1489 0.2202 0.2978 0.5205 0.5328 0.9577 1.0218 1.3597 1.8584 2.5687 1.3594 2.4638 1.4877 1.2700 0.9801 1.5985 1.0611 1.1027 1.7966 1.4921 0.9121 1.0542 1.3276 1.3841 0.8481 1.0437 1.2782 1.6715 1.6970 1.2477 1.8210 1.6339 1.2584 1.2842 1.6049 1.6072 1.4549 1.4044 1.2984 1.3062 1.3030 1.3625 1.3386 5.6142 5.4735 5.5268 5.9576 6.0258 6.2012 6.2451 6.2213 6.2211 6.2698 6.2365 6.3166 1.9398 0.0633 0.3961 0.0004 0.0172 0.0761 5.6820 0.9607 5.6004 4.0248 7.9036 4.1583 2.3539 0.3377 13.8894 26.1775 14.7848 5.5205 0.5388 2.5957 13.6884 63.1680 1.7540 20.2364 57.6232 0.1808 1.2606 13.6915 51.5330 148.2596 11.0787 2.3283 3.1195 0.9218 56.7459 0.1481 62.2637 19.1388 66.7660 44.2172 3.0748 14.0867 29.2373 2.4449 2.3267 15.2415 1.7814 48.9524 27.2702 26.9510 8.3901 0.1999 0.4071 15.4459 6.9928 9.8813 10.6999 5.2164 22.3965 30.5189 4.2507 2.4990 1.0059 23.8234 1.4984 23.1056 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.07 -0.01 -0.02 -0.07 0.02 -0.03 -0.20 -0.02 -0.03 0.20 0.04 0.09 -0.06 -0.04 0.09 0.07 -0.01 0.05 -0.03 0.01 0.05 0.03 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.14 0.18 -0.09 -0.14 0.18 0.09 -0.07 0.06 -0.05 0.07 0.06 0.05 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.25 -0.16 -0.01 0.25 0.16 0.00 0.37 0.00 0.05 -0.25 -0.14 0.00 -0.36 0.00 -0.05 -0.25 0.14 0.08 0.38 0.00 0.08 -0.38 0.00 -0.06 0.00 -0.02 -0.06 0.00 -0.02 -0.07 0.00 -0.03 -0.07 0.00 -0.03 -0.07 0.02 -0.02 -0.07 -0.02 -0.02 -0.26 0.00 0.05 -0.07 0.00 0.02 -0.14 0.00 0.05 -0.02 0.00 0.07 -0.07 -0.01 -0.03 -0.07 0.01 -0.03 0.03 -0.07 -0.11 0.03 0.07 -0.11 -0.44 0.00 -0.12 -0.36 0.00 0.26 -0.15 0.00 0.08 -0.15 0.00 0.08 -0.18 0.00 0.01 -0.02 0.00 0.10 0.03 0.00 0.05 -0.02 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