Gaussian 09 GINC-KIMIK2080 CBGUSER 000287181 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.99909999999988 0 1 AuxInfo=1/0/N:7,10,8,11,6,4,9,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17BrOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s4;s5;s1s6;s8s9;s7;s2s3s11;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19377.inp" -scrdir="/scratch/" chk=000287181.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 000287181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 9 5 12 12 5 6 7 8 9 13 11 14 10 15 10 16 12 17 1.9047 1.3631 1.4472 1.1979 1.4113 1.4139 1.4481 1.4146 1.385 1.0926 1.3495 1.0938 1.3829 1.0909 1.4141 1.0939 1.455 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 2 2 4 4 4 9 4 4 11 5 5 10 1 1 6 8 8 9 7 7 12 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 4 8 8 9 13 13 11 14 14 10 15 15 6 10 10 9 16 16 12 17 17 3 11 11 120.8418 118.308 118.2347 123.4573 122.0729 115.8659 122.0612 119.3779 119.4009 121.2212 120.2063 118.1043 121.6895 118.5644 119.2322 122.2034 119.5089 118.6373 121.8537 119.8347 120.1807 119.9845 122.2669 122.8669 114.8662 111.8754 116.3775 131.7471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 13 13 4 4 14 14 5 5 15 15 1 1 6 6 7 7 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 4 8 3 11 2 8 2 8 9 13 9 13 11 14 11 14 10 15 10 15 1 10 1 10 12 17 12 17 9 16 9 16 8 16 8 16 2 3 2 3 -0.0023 179.9979 -179.9872 0.0032 179.9983 -0.0019 -0.0007 179.9991 0.0011 -179.999 180.0 -0.0001 0.0025 -179.9977 -179.9963 0.0034 -179.9986 0.0016 0.0016 -179.9982 -179.9997 0.0001 0.0004 -179.9999 -0.0015 179.9999 179.9988 0.0001 -0.0004 179.9995 179.9994 -0.0007 179.9993 -0.0006 -0.0004 179.9997 -0.0014 179.9867 179.9974 -0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3321 NPrTT= 17088 LenC2= 3189 LenP2D= 11641. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.73D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01275 0.01447 0.01741 0.01828 0.01952 0.02009 0.02029 0.02041 0.02072 0.02101 0.02106 0.02147 0.02198 0.02316 0.13994 0.16000 0.16001 0.16043 0.16158 0.18057 0.19782 0.22335 0.22987 0.23728 0.24756 0.24883 0.25010 0.28729 0.32291 0.34370 0.34399 0.34478 0.34565 0.34795 0.36906 0.38448 0.40130 0.40912 0.43027 0.44537 0.47024 0.48282 0.50010 0.54383 0.96850 RFO step: Lambda=-6.77412327D-06. 1 2 3 0.00082663 0.00000188 0.00000000 0.00000220 0.00000122 0.00000122 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 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 3.70239 2.63487 2.77560 2.34713 2.69706 2.69060 2.73835 2.66800 2.64742 2.06842 2.60066 2.07148 2.65896 2.06611 2.68148 2.06621 2.76576 2.06539 2.12487 2.07568 2.05748 2.15002 2.12017 2.04854 2.11448 2.08377 2.08842 2.11099 2.11432 2.07510 2.09376 2.08414 2.08288 2.11616 2.08677 2.07598 2.12044 2.08786 2.09739 2.09794 2.13846 2.12984 2.01489 2.03828 2.01106 2.23384 -0.00012 3.14144 3.14105 0.00035 3.14157 0.00000 -0.00010 3.14152 -0.00002 3.14157 -3.14153 0.00005 0.00006 -3.14145 3.14158 0.00007 -3.14156 0.00002 0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14157 0.00019 -3.14144 -3.14148 0.00007 -0.00001 3.14159 -3.14159 0.00001 -3.14158 0.00001 0.00000 3.14159 -0.00039 -3.14097 3.14124 0.00066 0.00012 0.00085 -0.00123 0.00055 -0.00023 0.00000 0.00022 -0.00010 0.00015 0.00000 -0.00002 -0.00002 0.00025 -0.00003 -0.00006 -0.00002 0.00013 -0.00004 0.00021 -0.00009 -0.00006 0.00015 -0.00017 0.00000 0.00016 0.00008 -0.00001 -0.00008 -0.00007 -0.00007 0.00013 -0.00005 0.00006 -0.00001 -0.00009 0.00016 -0.00007 -0.00004 -0.00005 0.00009 0.00007 0.00003 -0.00010 0.00052 0.00003 -0.00054 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00048 0.00134 -0.00191 0.00113 0.00014 -0.00018 -0.00041 -0.00095 0.00016 -0.00020 0.00017 -0.00009 0.00067 -0.00007 -0.00104 -0.00013 -0.00084 -0.00017 -0.00101 -0.00029 0.00020 0.00010 -0.00007 -0.00021 0.00028 -0.00022 0.00033 -0.00011 -0.00013 0.00093 -0.00080 0.00016 0.00075 -0.00092 -0.00057 -0.00006 0.00063 -0.00056 -0.00005 0.00061 -0.00058 -0.00008 0.00066 -0.00084 0.00160 -0.00075 -0.00003 -0.00004 -0.00018 0.00009 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00020 -0.00009 0.00021 0.00041 0.00150 -0.00313 0.00050 -0.00028 -0.00012 0.00069 -0.00013 0.00035 0.00013 -0.00011 0.00003 0.00036 0.00002 0.00028 0.00000 0.00082 -0.00003 0.00086 -0.00042 0.00002 0.00041 -0.00056 -0.00018 0.00074 0.00024 0.00002 -0.00026 -0.00045 -0.00056 0.00101 -0.00041 0.00035 0.00007 -0.00046 0.00061 -0.00015 0.00000 -0.00056 0.00056 0.00032 0.00020 -0.00052 0.00233 -0.00018 -0.00214 0.00049 0.00062 0.00253 -0.00149 0.00011 -0.00002 0.00043 0.00030 0.00007 0.00011 -0.00027 -0.00023 -0.00026 -0.00062 0.00008 -0.00028 -0.00017 -0.00010 -0.00004 0.00002 0.00000 -0.00006 -0.00004 -0.00010 -0.00085 -0.00069 -0.00049 -0.00033 0.00005 0.00002 -0.00001 -0.00004 -0.00006 -0.00003 0.00000 0.00003 0.00168 -0.00288 0.00153 -0.00303 0.00089 0.00284 -0.00505 0.00163 -0.00015 -0.00030 0.00028 -0.00108 0.00051 -0.00007 0.00006 -0.00005 0.00103 -0.00004 -0.00076 -0.00013 -0.00003 -0.00020 -0.00015 -0.00072 0.00021 0.00051 -0.00064 -0.00039 0.00102 0.00002 0.00035 -0.00037 -0.00058 0.00037 0.00021 -0.00025 0.00110 -0.00085 -0.00103 0.00055 0.00048 -0.00056 -0.00061 0.00117 -0.00026 0.00012 0.00014 0.00148 0.00142 -0.00290 0.00047 0.00058 0.00236 -0.00140 0.00010 -0.00002 0.00040 0.00028 0.00007 0.00010 -0.00025 -0.00022 -0.00024 -0.00058 0.00007 -0.00026 -0.00016 -0.00010 -0.00004 0.00002 0.00000 -0.00006 -0.00004 -0.00009 -0.00080 -0.00064 -0.00046 -0.00031 0.00005 0.00002 -0.00001 -0.00004 -0.00006 -0.00003 0.00000 0.00003 0.00158 -0.00268 0.00143 -0.00282 3.70329 2.63771 2.77055 2.34876 2.69691 2.69030 2.73863 2.66691 2.64793 2.06836 2.60072 2.07143 2.65998 2.06607 2.68072 2.06608 2.76573 2.06519 2.12472 2.07496 2.05769 2.15053 2.11953 2.04815 2.11550 2.08379 2.08877 2.11062 2.11375 2.07547 2.09397 2.08389 2.08398 2.11531 2.08573 2.07653 2.12092 2.08730 2.09677 2.09911 2.13820 2.12996 2.01503 2.03976 2.01248 2.23094 0.00035 -3.14116 -3.13978 -0.00105 -3.14151 -0.00001 0.00031 -3.14138 0.00005 -3.14152 3.14140 -0.00016 -0.00018 3.14116 -3.14154 -0.00020 3.14147 -0.00008 -0.00003 -3.14158 -3.14159 -0.00004 -0.00003 3.14152 -0.00060 3.14110 3.14125 -0.00023 0.00004 -3.14157 3.14159 -0.00003 3.14155 -0.00002 0.00000 -3.14157 0.00119 3.13954 -3.14051 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001229 0.000204 0.002841 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.874671e-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 2 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 9 5 12 12 5 6 7 8 9 13 11 14 10 15 10 16 12 17 1.9592 1.3943 1.4688 1.242 1.4272 1.4238 1.4491 1.4118 1.401 1.0946 1.3762 1.0962 1.4071 1.0933 1.419 1.0934 1.4636 1.093 -DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0012|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 6 2 2 4 4 4 9 4 4 11 5 5 10 1 1 6 8 8 9 7 7 12 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 4 8 8 9 13 13 11 14 14 10 15 15 6 10 10 9 16 16 12 17 17 3 11 11 121.7461 118.9276 117.8851 123.1873 121.4768 117.3724 121.1507 119.3913 119.6579 120.9508 121.1418 118.8946 119.9636 119.4126 119.3404 121.247 119.5629 118.9446 121.4925 119.6253 120.1713 120.2033 122.5248 122.0307 115.4445 116.7851 115.2254 127.9896 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005 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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 13 13 4 4 14 14 5 5 15 15 1 1 6 6 7 7 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 4 8 3 11 2 8 2 8 9 13 9 13 11 14 11 14 10 15 10 15 1 10 1 10 12 17 12 17 9 16 9 16 8 16 8 16 2 3 2 -0.007 -180.0085 -180.0311 0.0202 -180.0013 0.0002 -0.0055 -180.004 -0.0009 -180.0014 180.0035 0.003 0.0035 180.0082 -180.0008 0.0038 180.0021 0.0013 0.0006 -180.0002 -179.9999 0.0008 0.0005 180.0013 0.0111 180.0089 180.0064 0.0041 -0.0007 -180.0003 180.0001 0.0005 180.0008 0.0004 0.0 -180.0004 -0.0223 180.0358 -180.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.99909999999988 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.21318 0.79289 0.95921 1.35233 1.36003 0.17808 0.50726 0.54804 0.00921 0.02572 0.01882 1.13237 0.85923 0.95546 0.88948 1.00575 1.20869 1.22520 0.12343 0.37544 0.45230 1.13246 0.85918 0.97819 0.82838 1.13430 1.25777 1.01636 0.23269 0.36297 0.34951 1.17425 0.81397 0.75364 0.38855 0.92680 0.90664 0.81750 -0.14538 -0.23862 0.23063 1.17436 0.81380 0.77434 0.32663 0.79838 0.95626 0.80969 -0.00314 -0.00128 0.18675 1.17433 0.81398 0.75218 0.54177 0.91104 0.95017 0.77425 -0.00742 0.18340 0.21624 1.17442 0.81398 0.76339 0.50664 0.93797 0.95219 0.72019 0.00154 0.14413 0.21714 1.17433 0.81407 0.75361 0.52875 0.91726 0.94575 0.77742 0.01857 0.17057 0.23284 1.17442 0.81401 0.74276 0.68045 0.79613 0.93925 0.83565 -0.04417 0.05663 0.27607 1.17439 0.81406 0.75780 0.52099 0.94535 0.91826 0.75606 0.03452 0.01030 0.21273 1.17431 0.81415 0.75304 0.51915 0.96051 0.89419 0.79392 0.05413 0.10339 0.23968 1.17454 0.81390 0.80437 0.22687 0.82295 0.89179 0.77466 0.06770 0.16560 0.15832 0.51224 0.22806 0.51353 0.23361 0.50952 0.21339 0.51150 0.23015 0.50803 0.23472 2.3383 -2.4429 0.0005 3.3817 -93.4922 -67.9252 -79.8317 10.6837 -0.0015 -0.0007 -13.0758 12.4912 0.5846 10.6837 -0.0015 -0.0007 -76.9579 10.7217 -0.0068 -33.4106 -16.5605 0.0024 -48.5864 7.6413 -0.0004 -0.0002 -3402.8861 -527.2968 -90.1170 151.4635 0.0181 86.5004 0.0047 0.0454 0.0133 -609.0195 -559.7881 -126.9141 0.0026 0.0106 12.5675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.99909999999988 AuxInfo=1/0/N:7,10,8,11,6,4,9,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17BrOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s4;s5;s1s6;s8s9;s7;s2s3s11;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.154434 0.000000 8.269509 2.311759 0.000000 4.251330 2.461555 4.150438 0.000000 4.760970 1.394315 3.590830 1.427223 0.000000 2.917131 3.744176 5.572157 1.423804 2.455613 0.000000 5.441126 2.834485 3.658624 1.449072 2.464006 2.526998 0.000000 4.243797 2.397413 4.708498 2.472846 1.411843 2.846508 3.772851 0.000000 1.959221 4.195617 6.326973 2.438803 2.801850 1.400955 3.789132 2.442795 0.000000 2.922837 3.687798 5.982471 2.841137 2.433985 2.460306 4.288731 1.407059 1.418980 0.000000 6.681222 2.476222 2.433631 2.460980 2.829538 3.776074 1.376209 4.241027 4.899167 5.100641 0.000000 7.072111 1.468782 1.242049 2.912528 2.501302 4.335792 2.490366 3.767664 5.146239 4.934175 1.463576 0.000000 3.028847 4.637906 6.226643 2.183479 3.448842 1.094562 2.770975 3.941070 2.176703 3.454657 4.139391 4.987839 0.000000 5.526316 3.930578 4.569248 2.199202 3.454925 2.767831 1.096180 4.663385 4.158312 4.943429 2.145338 3.480794 2.560255 0.000000 5.107002 2.604298 4.783202 3.455779 2.168278 3.939713 4.631912 1.093338 3.443872 2.184311 4.855622 4.072557 5.034262 5.600129 0.000000 3.017014 4.567988 6.879739 3.934473 3.428314 3.445641 5.382101 2.172957 2.184040 1.093391 6.167054 5.900699 4.351840 6.021648 2.523750 0.000000 7.602769 3.451283 2.697667 3.466072 3.921694 4.686127 2.164259 5.332707 5.895338 6.178074 1.092957 2.170513 4.876144 2.503479 5.919931 7.250550 0.000000 2.5839974 0.2798343 0.2524908 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3321 NPrTT= 17088 LenC2= 3183 LenP2D= 11574. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.20D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -508.948437820792 -508.848954523743 0.099483297049 -509.062918416153 -0.213963892410 -509.080341164037 -0.017422747884 -509.129055986444 -0.048714822407 -509.142245142228 -0.013189155784 -509.142968731954 -0.000723589726 -509.143028818430 -0.000060086476 -509.143036233517 -0.000007415086 -509.143036889295 -0.000000655779 -509.143036951100 -0.000000061805 -509.143036973446 -0.000000022346 -509.143036976457 -0.000000003011 -509.143036976938 -0.000000000481 -509.143036976994 -0.000000000055 -509.143036976984 0.000000000010 -509.143036977 16 4.985231940150e+02 -2.392124234117e+03 7.795502917084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602538. IVT= 71639 IEndB= 71639 NGot= 402653184 MDV= 365200565 LenX= 365200565 LenY= 365182963 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.19962158e-01 -9.61126678e-01 1.91543532e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020503056 -0.005122464 -0.000001019 0.001384425 0.002017891 0.000006157 -0.077427424 0.016663994 -0.000002247 0.000284446 -0.005640620 -0.000000798 0.014436452 0.011857614 0.000002141 -0.003733603 -0.009678350 0.000001834 0.024382267 -0.005345005 0.000000044 -0.012747714 -0.000845406 0.000001018 -0.001778058 0.005980703 -0.000000533 0.015415698 0.003745284 -0.000000690 -0.026954570 -0.000475579 0.000010066 0.046356177 -0.010262835 -0.000013289 0.001001727 -0.001228028 0.000000159 -0.001219142 -0.001719125 -0.000001413 -0.000614920 0.001099783 -0.000000744 0.000403862 -0.000487388 0.000000124 0.000307320 -0.000560470 -0.000000810 0.077427424 0.014872695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -509.152407072932 -509.152419659068 -0.000012586137 -509.152345361645 0.000074297423 -509.152440769249 -0.000095407604 -509.152444726907 -0.000003957658 -509.152444807643 -0.000000080736 -509.152444813346 -0.000000005704 -509.152444813554 -0.000000000208 -509.152444813634 -0.000000000080 -509.152444813638 -0.000000000004 -509.152444813641 -0.000000000003 -509.152444814 11 4.979139365447e+02 -2.374529148499e+03 7.711130322923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602538. IVT= 71639 IEndB= 71639 NGot= 402653184 MDV= 365200565 LenX= 365200565 LenY= 365182963 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= 8646 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 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 -18.836020 -18.772645 -10.046678 -10.005032 -9.985724 -9.962260 -9.960475 -9.950539 -9.950264 -9.949059 -9.943022 -1.026984 -0.963005 -0.829503 -0.783958 -0.764023 -0.713906 -0.698846 -0.621189 -0.602436 -0.588620 -0.527339 -0.495276 -0.472738 -0.440647 -0.430188 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15.957323 15.954647 15.957131 15.954602 15.953293 15.953843 15.955254 15.954491 15.954168 2.506843 2.738235 1.476014 1.350466 1.193257 1.666254 1.607900 1.616897 1.782072 1.541945 1.507387 1.270478 1.521075 1.316840 1.322134 1.389306 1.436831 1.402646 2.250821 1.181769 1.598273 1.422995 1.559705 1.132807 2.102989 1.198706 0.757272 1.245841 2.451443 1.581381 1.685228 1.587592 1.447469 1.696435 1.852768 0.461786 2.013940 0.330878 0.640415 1.855918 1.245049 1.846404 1.718953 1.287688 1.427377 1.207419 1.467452 1.247670 1.078878 1.244832 2.217800 1.229758 1.550154 1.671279 1.295628 1.361894 1.626755 1.374001 1.916411 1.328341 2.009468 1.805139 1.410400 1.851188 1.704140 2.250873 1.453431 1.802610 1.819769 1.454903 1.853304 1.381370 1.950630 1.197105 2.230560 1.815214 2.844338 1.472445 2.756738 2.452989 1.973682 3.350960 2.495407 2.506096 2.136864 2.237585 2.669327 2.114645 2.142766 2.696599 2.522776 2.703023 2.893168 2.909885 2.800503 2.887838 2.935430 3.007816 2.909217 2.941727 2.658691 2.567332 3.174741 2.695309 2.775505 2.918456 5.189654 5.393852 3.375584 57.403788 57.405295 57.401107 57.398792 57.402995 57.398852 57.398285 57.391435 57.381720 105.846706 105.840894 4.979139365447D+02 PT393.500S 2018-04-15T16:33:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C C C H H H H H 0.035229 -0.227363 -0.151809 0.372011 0.164208 -0.309925 -0.231586 -0.333164 -0.271216 -0.144464 -0.306465 0.099303 0.259694 0.252854 0.277093 0.258347 0.257251 0.00000 -9.96226 -9.96048 -9.95054 -9.95026 -9.94906 -9.94302 -1.02698 -0.96300 -0.82950 -0.78396 -0.76402 -0.71391 -0.69885 -0.62119 -0.60244 -0.58862 -0.52734 -0.49528 -0.47274 -0.44065 -0.43019 -0.42850 -0.42351 -0.39974 -0.38516 -0.37382 -0.36546 -0.35431 -0.33239 -0.31814 -0.31689 -0.27538 -0.27145 -0.25024 -0.24545 -0.22562 -0.12191 -0.06984 -0.06342 -0.05983 0.01035 0.03151 0.03802 0.04298 0.04864 0.08675 0.08780 0.09970 0.11235 0.12834 0.13773 0.15077 0.17575 0.18095 0.19208 0.21167 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-0.03372 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.21481 0.78731 0.94962 1.34775 1.36030 0.19028 0.51346 0.55449 0.00914 0.02574 0.01945 1.13240 0.85924 0.95460 0.89961 0.98489 1.20719 1.22430 0.14049 0.38317 0.45719 1.13255 0.85910 0.98162 0.85372 1.07839 1.27262 1.01780 0.23188 0.39212 0.36460 1.17428 0.81397 0.75414 0.40495 0.92168 0.90301 0.80965 -0.14424 -0.24405 0.23089 1.17442 0.81383 0.77257 0.34942 0.78237 0.94867 0.80951 -0.00734 -0.00562 0.19046 1.17436 0.81400 0.75282 0.55499 0.90264 0.94827 0.76986 -0.00987 0.18349 0.22032 1.17444 0.81401 0.76285 0.52181 0.92897 0.94925 0.71685 0.00111 0.14427 0.22312 1.17435 0.81409 0.75330 0.53874 0.90673 0.94654 0.77492 0.01932 0.16356 0.23609 1.17450 0.81402 0.74399 0.68503 0.77547 0.93108 0.82609 -0.01411 0.04175 0.27110 1.17441 0.81409 0.75827 0.53319 0.93554 0.91647 0.75297 0.03624 0.01457 0.21711 1.17436 0.81416 0.75506 0.52880 0.95033 0.89283 0.78157 0.05965 0.09405 0.24380 1.17463 0.81395 0.80253 0.25776 0.81445 0.86988 0.76009 0.05021 0.16806 0.16748 0.51060 0.22913 0.51254 0.23722 0.50818 0.21741 0.51085 0.22902 0.50786 0.23418 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C C C H H H H H 0.027646 -0.243088 -0.184400 0.375711 0.171712 -0.310873 -0.236675 -0.327638 -0.248915 -0.152858 -0.294594 0.120955 0.260267 0.250247 0.274409 0.260134 0.257962 0.00000 1.05720654e+00 -9.25186815e-01 -1.93427493e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6872 -2.3516 -0.0005 3.5708 -95.1842 -67.7072 -80.3407 10.7738 0.0023 -0.0019 -14.1068 13.3702 0.7367 10.7738 0.0023 -0.0019 -69.5047 11.7688 -0.0088 -33.7753 -15.8545 -0.0118 -49.0389 7.9235 -0.0001 0.0038 -3574.2771 -528.4976 -91.2318 157.1919 0.0587 94.8943 -0.0001 0.0249 0.0112 -628.8901 -584.9579 -127.9755 -0.0118 0.0033 14.7352 0 -509.1524448 3.719E-9 4.501E-4 -10.4880793,9.9403838,0.5476955,8.0100496,0.001714,-0.001386 C01 [X(C9H5Br1O2)] 1.0572065 -0.9251868 -0.0001934 @ 0.000098531 -0.000079783 -0.000000249 -0.001627506 -0.000883985 -0.000021597 -0.000680270 -0.000225163 -0.000044647 -0.000001157 0.000162517 -0.000001323 0.001183856 -0.000311363 -0.000011575 -0.000139571 0.000038133 0.000000188 -0.000342564 -0.000210788 0.000001380 -0.000422950 0.000099302 0.000000018 0.000067807 0.000242589 0.000000449 0.000268005 -0.000175485 0.000001514 -0.000040000 -0.000174015 -0.000036279 0.001543575 0.001361814 0.000112632 0.000039124 0.000019149 -0.000000388 0.000100161 0.000038635 0.000004280 0.000027289 -0.000014537 -0.000000225 -0.000068667 0.000049898 -0.000000081 -0.000005661 0.000063081 -0.000004099 219.99909999999988 AuxInfo=1/0/N:7,10,8,11,6,4,9,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17BrOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s4;s5;s1s6;s8s9;s7;s2s3s11;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000287181 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.99909999999988 0 1 AuxInfo=1/0/N:7,10,8,11,6,4,9,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17BrOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s4;s5;s1s6;s8s9;s7;s2s3s11;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19719.inp" -scrdir="/scratch/" chk=000287181-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 000287181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001689 0.000463 0.006109 0.001901 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.421335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.3497134347 131 303 131 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.99909999999988 AuxInfo=1/0/N:7,10,8,11,6,4,9,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17BrOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s4;s5;s1s6;s8s9;s7;s2s3s11;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.154435 0.000000 8.269510 2.311758 0.000000 4.251330 2.461555 4.150438 0.000000 4.760971 1.394316 3.590830 1.427223 0.000000 2.917131 3.744177 5.572158 1.423804 2.455613 0.000000 5.441127 2.834485 3.658624 1.449073 2.464006 2.526999 0.000000 4.243797 2.397413 4.708498 2.472845 1.411842 2.846507 3.772851 0.000000 1.959221 4.195618 6.326973 2.438803 2.801850 1.400954 3.789133 2.442795 0.000000 2.922837 3.687798 5.982471 2.841136 2.433985 2.460306 4.288732 1.407059 1.418979 0.000000 6.681222 2.476222 2.433632 2.460980 2.829538 3.776075 1.376209 4.241026 4.899167 5.100641 0.000000 7.072112 1.468782 1.242049 2.912527 2.501302 4.335793 2.490366 3.767663 5.146239 4.934175 1.463577 0.000000 3.028848 4.637907 6.226644 2.183480 3.448843 1.094563 2.770976 3.941070 2.176703 3.454657 4.139391 4.987840 0.000000 5.526316 3.930579 4.569248 2.199203 3.454925 2.767832 1.096179 4.663384 4.158313 4.943429 2.145338 3.480794 2.560255 0.000000 5.107002 2.604297 4.783202 3.455778 2.168277 3.939713 4.631912 1.093338 3.443872 2.184311 4.855622 4.072557 5.034262 5.600129 0.000000 3.017014 4.567988 6.879739 3.934472 3.428313 3.445641 5.382101 2.172957 2.184040 1.093391 6.167053 5.900699 4.351840 6.021648 2.523750 0.000000 7.602769 3.451283 2.697667 3.466071 3.921694 4.686127 2.164258 5.332706 5.895338 6.178074 1.092957 2.170513 4.876144 2.503478 5.919930 7.250549 0.000000 C9H5BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.99909999999988 AuxInfo=1/0/N:7,10,8,11,6,4,9,5,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:17BrOO1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s4;s4;s4;s5;s1s6;s8s9;s7;s2s3s11;s6;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 2.5839975 0.2798343 0.2524908 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= 3321 NPrTT= 17088 LenC2= 3183 LenP2D= 11574. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.20D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -508.963287484120 -508.795076684255 0.168210799865 -509.044844180279 -0.249767496024 -509.138716862302 -0.093872682024 -509.141945312757 -0.003228450455 -509.152240469969 -0.010295157212 -509.152430622704 -0.000190152735 -509.152445232859 -0.000014610155 -509.152449530892 -0.000004298033 -509.152449981188 -0.000000450296 -509.152450042443 -0.000000061255 -509.152450062280 -0.000000019837 -509.152450065272 -0.000000002992 -509.152450065632 -0.000000000360 -509.152450065671 -0.000000000038 -509.152450065670 0.000000000001 -509.152450066 16 4.979141090221e+02 -2.374529369540e+03 7.711130970172e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602750. IVT= 71851 IEndB= 71851 NGot= 402653184 MDV= 365200353 LenX= 365200353 LenY= 365182751 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652879 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38536252. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.83D-15 1.85D-09 XBig12= 6.91D+02 1.53D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.83D-15 1.85D-09 XBig12= 2.08D+02 3.12D+00. 51 vectors produced by pass 2 Test12= 6.83D-15 1.85D-09 XBig12= 2.59D+00 3.57D-01. 51 vectors produced by pass 3 Test12= 6.83D-15 1.85D-09 XBig12= 4.63D-03 9.51D-03. 47 vectors produced by pass 4 Test12= 6.83D-15 1.85D-09 XBig12= 9.48D-07 9.69D-05. 11 vectors produced by pass 5 Test12= 6.83D-15 1.85D-09 XBig12= 5.66D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 6.83D-15 1.85D-09 XBig12= 5.41D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.489 6.012 108.874 -0.006 -0.003 42.420 469.763 6.377 229.774 -0.022 -0.004 60.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532S 2018-04-15T16:35:26.000+02:00 -18.83602 -18.77265 -10.04668 -10.00503 -9.98572 -9.96225 -9.96047 -9.95053 -9.95026 -9.94905 -9.94301 -1.02698 -0.96300 -0.82949 -0.78395 -0.76402 -0.71391 -0.69885 -0.62119 -0.60244 -0.58862 -0.52734 -0.49527 -0.47274 -0.44065 -0.43019 -0.42850 -0.42351 -0.39974 -0.38516 -0.37381 -0.36546 -0.35431 -0.33239 -0.31814 -0.31689 -0.27538 -0.27147 -0.25024 -0.24545 -0.22562 -0.12191 -0.06984 -0.06341 -0.05983 0.01035 0.03153 0.03802 0.04302 0.04866 0.08675 0.08781 0.09971 0.11235 0.12835 0.13773 0.15078 0.17574 0.18096 0.19209 0.21168 0.21431 0.22975 0.25281 0.26736 0.27591 0.28913 0.29488 0.30565 0.32495 0.32961 0.33446 0.33735 0.34634 0.35814 0.36427 0.37563 0.37959 0.38058 0.38443 0.38843 0.39756 0.43004 0.43894 0.45545 0.46406 0.47329 0.49117 0.49416 0.52277 0.56039 0.57138 0.59039 0.61722 0.64282 0.68182 0.72569 0.72611 0.76060 0.77251 0.80512 0.82578 0.85296 0.87643 0.90830 0.93019 0.94261 0.94959 0.98985 1.01490 1.09425 1.14297 1.15012 1.19524 1.26689 1.35240 1.39838 1.65127 1.71905 7.52847 22.21990 22.40323 22.46838 22.50500 22.54828 22.60981 22.66010 22.68460 22.74094 41.49624 41.53833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C C C C C H H H H H 0.027624 -0.243088 -0.184393 0.375887 0.171593 -0.310883 -0.236648 -0.327637 -0.248954 -0.152834 -0.294537 0.120914 0.260252 0.250236 0.274401 0.260120 0.257948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C C C C C C 0.027624 -0.243088 -0.184393 0.375887 0.171593 -0.050631 0.013587 -0.053236 -0.248954 0.107286 -0.036589 0.120914 0.00000 1.12016185e+00 -8.47755811e-01 -1.93537228e-04 2.20489063e+02 6.01157673e+00 1.08873903e+02 -5.55343480e-03 -2.78298626e-03 4.24201961e+01 -1.9209 -1.3037 -0.0008 -0.0007 -0.0005 14.2732 60.8091 147.0845 154.1140 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 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 60.8088 147.0786 154.1133 160.3180 238.6553 322.3082 336.3656 373.5877 451.7822 460.8783 479.2050 519.2185 553.3221 612.7037 669.6571 706.3447 744.5947 773.8117 804.2584 827.8450 829.9371 889.2142 894.2255 961.4548 991.8186 1033.6266 1066.7054 1119.7760 1171.1674 1231.5534 1238.0264 1263.3387 1358.0706 1394.0369 1416.6929 1464.5590 1546.2430 1596.2047 1617.5996 1696.1044 3139.2317 3158.6189 3166.0929 3184.8067 3186.8693 11.3454 7.9422 9.5469 4.7024 21.1061 6.8222 6.3006 3.7211 3.0513 6.9636 8.0025 6.8996 3.2919 8.4188 3.9861 8.0367 4.0873 7.6630 5.9225 1.4640 1.4760 7.0321 1.5094 1.3413 1.3188 3.0545 2.3690 1.8153 1.3925 1.8266 2.0586 1.4857 2.1651 10.3629 2.5191 3.2485 7.1208 7.6230 7.1641 11.0493 1.0907 1.0929 1.0889 1.0978 1.0959 0.0247 0.1012 0.1336 0.0712 0.7083 0.4176 0.4200 0.3060 0.3669 0.8715 1.0827 1.0959 0.5938 1.8621 1.0532 2.3624 1.3351 2.7034 2.2571 0.5911 0.5990 3.2760 0.7111 0.7305 0.7644 1.9227 1.5882 1.3411 1.1254 1.6323 1.8590 1.3971 2.3527 11.8654 2.9788 4.1053 10.0308 11.4433 11.0446 18.7279 6.3330 6.4244 6.4312 6.5603 6.5576 3.1893 1.3148 1.1539 5.5312 0.7956 0.8743 2.2102 0.4508 7.8808 2.4826 6.0974 12.4513 6.4208 7.6867 0.4750 46.9192 7.1473 5.5744 94.2467 45.3327 38.5735 8.6010 35.0846 1.6491 0.3012 67.2323 11.3912 31.5234 27.6742 31.8181 56.9900 2.0213 8.4229 0.1398 57.1537 27.0859 70.8130 18.7014 15.6308 573.6095 7.7550 1.4506 0.3512 1.0459 1.6702 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.54 0.00 0.00 -0.26 0.00 0.00 -0.21 0.00 0.00 -0.23 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.37 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.32 0.00 0.00 0.28 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 0.38 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.00 0.14 0.00 0.00 -0.27 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 -0.42 0.07 0.16 0.00 0.06 -0.04 0.00 0.00 0.29 0.00 -0.06 -0.21 0.00 0.02 -0.18 0.00 -0.04 -0.27 0.00 -0.21 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