Gaussian 09 GINC-KIMIK2035 CBGUSER 000220967 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.0420999999999 0 1 AuxInfo=1/0/N:12,9,10,7,8,11,6,1,4,5,3,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:19BrSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s1s9s10;s3;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28631.inp" -scrdir="/scratch/" chk=000220967.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 6 7 7 8 8 9 9 10 10 12 12 12 11 3 4 5 6 12 7 8 9 13 10 14 11 15 11 16 17 18 19 1.9105 1.6901 1.4402 1.4402 1.7233 1.4335 1.399 1.399 1.3984 1.0973 1.3985 1.0973 1.3973 1.0917 1.3973 1.0917 1.0973 1.0973 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 3 3 3 17 17 18 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 12 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 17 18 19 18 19 19 106.4355 106.4458 98.5236 120.3492 111.2581 111.2512 115.7542 119.7856 119.7896 120.4247 120.0478 120.3246 119.6262 120.0475 120.327 119.6242 118.873 120.1229 121.0041 118.8733 120.1227 121.0041 119.1334 119.1333 121.7332 110.2401 110.2358 103.7103 111.7767 110.292 110.2971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 5 5 2 2 2 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 16 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 6 6 6 6 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 7 8 7 8 7 8 17 18 19 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 1 10 1 10 1 9 1 9 64.6689 -64.8507 179.9113 90.1048 -89.8648 -158.4698 21.5606 -21.3301 158.7003 61.9288 -61.9434 179.9907 -179.814 0.6111 0.1554 -179.4195 179.8135 -0.6144 -0.1559 179.4162 0.0129 -179.9841 179.5907 -0.4063 -0.0119 179.9844 -179.587 0.4093 179.9058 -0.1845 -0.0973 179.8124 -179.9063 0.184 0.0975 -179.8122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 4005 NPrTT= 19760 LenC2= 3798 LenP2D= 12839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 7.80D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01248 0.01384 0.01426 0.01833 0.02105 0.02106 0.02111 0.02111 0.02117 0.02120 0.02125 0.02614 0.09977 0.10810 0.10833 0.10878 0.13323 0.15403 0.15995 0.15997 0.16000 0.16000 0.16040 0.16124 0.16547 0.17897 0.19746 0.20334 0.22000 0.24126 0.24656 0.24995 0.24999 0.26429 0.28399 0.33829 0.33965 0.33984 0.33985 0.34096 0.34618 0.34704 0.40456 0.41920 0.42413 0.45567 0.45799 0.46039 0.47957 0.65821 1.00434 RFO step: Lambda=-9.21097216D-07. 1 2 0.00072285 0.00000028 0.00000081 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.69521 3.53200 3.06325 3.06325 3.53871 2.79455 2.65199 2.65200 2.67018 2.06778 2.67019 2.06778 2.66972 2.06567 2.66973 2.06568 2.08811 2.08811 2.08398 1.89580 1.89582 1.67522 2.10448 1.92167 1.92164 1.95633 2.05921 2.05925 2.16454 2.05705 2.10998 2.11601 2.05707 2.10997 2.11600 2.07862 2.09880 2.10576 2.07860 2.09879 2.10580 2.07635 2.07635 2.13046 1.94153 1.94155 1.80973 1.93265 1.91737 1.91738 1.15945 -1.15912 -3.14141 1.58134 -1.57964 -2.74099 0.38122 -0.37954 2.74266 1.08157 -1.08192 3.14140 3.12158 -0.00211 0.00064 -3.12305 -3.12159 0.00207 -0.00065 3.12301 0.00356 -3.13950 3.12718 -0.01588 -0.00353 3.13951 -3.12713 0.01591 3.14116 -0.00795 0.00103 3.13512 -3.14117 0.00793 -0.00103 -3.13512 0.00007 0.00030 -0.00022 -0.00021 -0.00017 0.00008 0.00014 0.00014 -0.00009 0.00002 -0.00009 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00008 0.00008 -0.00004 -0.00005 -0.00003 -0.00003 0.00018 0.00010 0.00010 -0.00019 0.00010 -0.00009 -0.00001 0.00010 -0.00009 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00077 0.00079 -0.00019 -0.00018 -0.00121 0.00023 0.00052 0.00052 -0.00021 -0.00003 -0.00021 -0.00003 0.00007 0.00011 0.00007 0.00011 0.00031 0.00031 0.00004 0.00067 0.00065 0.00058 -0.00030 -0.00068 -0.00067 0.00040 0.00043 0.00043 -0.00086 0.00047 -0.00042 -0.00006 0.00047 -0.00042 -0.00006 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00014 0.00014 0.00038 -0.00054 -0.00002 -0.00002 0.00042 -0.00023 0.00009 -0.00013 0.00002 0.00068 0.00083 -0.00092 -0.00078 -0.00029 0.00021 -0.00004 -0.00001 0.00009 -0.00019 -0.00008 0.00001 -0.00009 0.00019 0.00008 0.00008 0.00000 -0.00003 -0.00011 -0.00008 0.00000 0.00003 0.00011 -0.00001 0.00002 0.00007 0.00010 0.00001 -0.00002 -0.00007 -0.00010 -0.00024 0.00059 -0.00015 -0.00015 -0.00056 -0.00011 -0.00005 -0.00005 -0.00008 0.00012 -0.00008 0.00012 -0.00008 -0.00012 -0.00008 -0.00012 -0.00014 -0.00014 -0.00008 -0.00002 -0.00006 -0.00034 -0.00011 0.00022 0.00024 0.00022 0.00015 0.00015 -0.00031 0.00024 -0.00027 0.00004 0.00024 -0.00027 0.00004 -0.00013 0.00006 0.00006 -0.00013 0.00006 0.00006 -0.00004 -0.00004 0.00009 0.00005 0.00005 -0.00060 0.00007 0.00019 0.00020 0.00007 0.00027 0.00016 -0.00001 -0.00016 -0.00012 -0.00028 0.00013 -0.00002 -0.00002 -0.00019 -0.00011 0.00009 -0.00046 0.00024 -0.00030 -0.00008 0.00047 -0.00024 0.00031 -0.00022 -0.00044 0.00033 0.00010 0.00021 0.00044 -0.00034 -0.00011 -0.00033 0.00021 -0.00010 0.00044 0.00033 -0.00021 0.00010 -0.00044 0.00052 0.00138 -0.00033 -0.00033 -0.00177 0.00012 0.00047 0.00047 -0.00029 0.00008 -0.00029 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 0.00017 -0.00004 0.00065 0.00060 0.00024 -0.00040 -0.00045 -0.00043 0.00061 0.00058 0.00058 -0.00116 0.00071 -0.00068 -0.00002 0.00071 -0.00069 -0.00001 -0.00016 0.00012 0.00004 -0.00016 0.00012 0.00004 -0.00003 -0.00003 0.00007 0.00019 0.00019 -0.00022 -0.00047 0.00017 0.00017 0.00048 0.00004 0.00026 -0.00014 -0.00015 0.00056 0.00055 -0.00079 -0.00080 -0.00032 0.00002 -0.00015 0.00007 -0.00037 0.00006 -0.00039 -0.00007 0.00038 -0.00006 0.00040 -0.00014 -0.00045 0.00030 -0.00001 0.00014 0.00045 -0.00031 0.00000 -0.00034 0.00023 -0.00003 0.00054 0.00034 -0.00023 0.00003 -0.00054 3.69574 3.53337 3.06292 3.06292 3.53694 2.79467 2.65246 2.65247 2.66989 2.06786 2.66990 2.06786 2.66971 2.06567 2.66971 2.06567 2.08828 2.08828 2.08395 1.89645 1.89642 1.67546 2.10407 1.92122 1.92121 1.95694 2.05980 2.05983 2.16338 2.05776 2.10930 2.11599 2.05778 2.10928 2.11599 2.07846 2.09892 2.10581 2.07843 2.09890 2.10584 2.07632 2.07632 2.13053 1.94171 1.94174 1.80951 1.93218 1.91754 1.91755 1.15993 -1.15908 -3.14116 1.58119 -1.57979 -2.74043 0.38177 -0.38033 2.74187 1.08126 -1.08190 3.14125 3.12165 -0.00248 0.00069 -3.12344 -3.12166 0.00245 -0.00071 3.12341 0.00342 -3.13995 3.12748 -0.01589 -0.00339 3.13996 -3.12744 0.01591 3.14081 -0.00772 0.00100 3.13566 -3.14083 0.00770 -0.00100 -3.13565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000073 0.002402 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023575e-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 1 2 2 2 2 3 6 6 7 7 8 8 9 9 10 10 12 12 12 11 3 4 5 6 12 7 8 9 13 10 14 11 15 11 16 17 18 19 1.9554 1.8691 1.621 1.621 1.8726 1.4788 1.4034 1.4034 1.413 1.0942 1.413 1.0942 1.4128 1.0931 1.4128 1.0931 1.105 1.105 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 3 3 3 4 4 5 2 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 3 3 3 17 17 18 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 12 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 17 18 19 18 19 19 108.6212 108.6226 95.9829 120.5776 110.1036 110.102 112.0892 117.9843 117.9863 124.0193 117.8603 120.8931 121.2385 117.8612 120.8925 121.2381 119.0962 120.2524 120.6513 119.0949 120.2516 120.6535 118.966 118.966 122.0666 111.2413 111.2427 103.6899 110.7327 109.8571 109.858 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 4 5 6 3 3 4 4 5 5 2 2 2 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 6 6 6 6 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 12 12 12 7 8 7 8 7 8 17 18 19 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 1 10 1 10 1 9 1 66.4318 -66.4126 -179.9897 90.6039 -90.5068 -157.0469 21.8424 -21.7462 157.1431 61.9696 -61.9896 179.9891 178.8532 -0.1208 0.0365 -178.9374 -178.854 0.1188 -0.0374 178.9354 0.2037 -179.8802 179.174 -0.91 -0.2021 179.8808 -179.1711 0.9118 179.975 -0.4552 0.0593 179.6291 -179.9758 0.4544 -0.0591 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.0420999999999 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21436 0.79165 0.94048 1.38336 1.34310 0.16100 0.52684 0.53007 0.00659 0.02421 0.01630 0.74093 1.22754 0.97496 1.00609 1.17351 0.32236 1.80073 1.80102 1.79771 0.20799 0.20700 0.20892 0.76202 0.76447 0.71718 0.49829 0.21660 0.44054 1.13243 0.85928 0.94378 0.93441 1.04391 1.34415 1.03157 0.29079 0.51537 0.34287 1.13252 0.85903 0.95875 1.01424 1.21372 1.02230 1.17877 0.44154 0.30441 0.41073 1.13252 0.85903 0.95876 1.01417 1.21361 1.02394 1.17724 0.44148 0.30560 0.40960 1.17418 0.81391 0.74940 0.52579 0.85549 0.95936 0.87292 -0.09772 -0.01543 0.23925 1.17438 0.81402 0.75770 0.53632 0.92315 0.94768 0.74433 -0.00146 0.13022 0.19318 1.17438 0.81402 0.75771 0.53614 0.92313 0.94786 0.74417 -0.00140 0.13047 0.19262 1.17436 0.81407 0.75677 0.50779 0.91638 0.93784 0.77471 -0.02730 0.08942 0.20601 1.17436 0.81407 0.75678 0.50777 0.91639 0.93773 0.77482 -0.02727 0.08895 0.20653 1.17450 0.81398 0.75415 0.65259 0.79027 0.95961 0.79873 -0.03912 0.05394 0.25945 1.17431 0.81439 0.75098 0.65967 0.69386 0.98906 0.97385 0.03877 0.18829 0.19773 0.50635 0.21112 0.50638 0.21118 0.51119 0.22249 0.51119 0.22250 0.51310 0.24291 0.51308 0.24287 0.51025 0.24399 1.6619 0.0070 -2.2032 2.7597 -83.6119 -83.2833 -92.0672 -0.0237 9.2857 0.0672 2.7089 3.0375 -5.7464 -0.0237 9.2857 0.0672 -99.3198 -0.0868 1.4122 1.6141 0.0251 -33.7894 -23.9381 -0.1195 -5.3580 0.1159 -3596.1854 -416.0467 -340.0428 -1.5424 182.0865 -1.5066 0.0331 118.8142 -0.7443 -724.8704 -708.3829 -150.7742 -0.0314 46.6213 -0.4389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.0420999999999 AuxInfo=1/0/N:12,9,10,7,8,11,6,1,4,5,3,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:19BrSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s1s9s10;s3;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.583663 0.000000 7.049361 1.869052 0.000000 7.295051 1.621004 2.838285 0.000000 7.295006 1.621004 2.838308 2.815796 0.000000 4.711244 1.872604 2.780219 2.867232 2.867202 0.000000 4.237843 2.818214 3.531350 4.106671 3.144163 1.403372 0.000000 4.237839 2.818250 3.530275 3.144628 4.106974 1.403381 2.478437 0.000000 2.914669 4.133206 4.717497 5.248066 4.536643 2.412337 1.413001 2.850142 0.000000 2.914670 4.133242 4.716698 4.536987 5.248306 2.412360 2.850168 1.413004 2.472045 0.000000 1.955422 4.628282 5.184817 5.399499 5.399461 2.755822 2.435957 2.435946 1.412755 1.412758 0.000000 8.528167 2.785502 1.478811 3.348723 3.348557 4.161291 4.892690 4.891878 6.144730 6.144087 6.658465 0.000000 5.104958 2.932293 3.596587 4.418022 2.695351 2.177991 1.094222 3.461664 2.190331 3.944060 3.438633 4.775181 0.000000 5.104958 2.932341 3.594739 2.696224 4.418533 2.177992 3.461658 1.094221 3.944033 2.190330 3.438623 4.773722 4.351846 0.000000 3.017053 4.997004 5.514026 6.219741 5.139411 3.411156 2.178943 3.943196 1.093108 3.459493 2.182971 6.891156 2.531244 5.037114 0.000000 3.017096 4.997036 5.512801 5.139899 6.220096 3.411172 3.943224 2.178938 3.459510 1.093110 2.182998 6.890122 5.037143 2.531228 4.358037 0.000000 8.988623 3.008378 2.142869 3.752016 2.992707 4.533254 5.058952 5.485743 6.392661 6.734607 7.099049 1.104980 4.707580 5.483014 7.031789 7.573583 0.000000 8.988888 3.008583 2.142886 2.993120 3.752027 4.533498 5.486551 5.058580 6.735315 6.392428 7.099308 1.104980 5.484228 4.706636 7.574568 7.031231 1.818362 0.000000 8.851886 3.718233 2.043274 4.313701 4.313466 4.817514 5.458721 5.457647 6.598527 6.597640 7.075922 1.102797 5.360152 5.358242 7.297084 7.295649 1.806924 1.806935 0.000000 1.8123960 0.2090825 0.2059657 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= 142 142 142 142 142 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4005 NPrTT= 19760 LenC2= 3761 LenP2D= 12562. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 9.19D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -906.631929488940 -906.628339326838 0.003590162102 -906.949921063599 -0.321581736761 -906.888690745062 0.061230318538 -907.070943067009 -0.182252321947 -907.100800969278 -0.029857902269 -907.103038230599 -0.002237261320 -907.103230419512 -0.000192188913 -907.103233739113 -0.000003319601 -907.103235299411 -0.000001560299 -907.103235401045 -0.000000101633 -907.103235410018 -0.000000008973 -907.103235411559 -0.000000001542 -907.103235411766 -0.000000000206 -907.103235411789 -0.000000000024 -907.103235411781 0.000000000008 -907.103235412 16 8.966242175014e+02 -3.729868236416e+03 1.126222703850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.53845804e-01 2.74916753e-03 -8.66801001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016434128 0.000019599 -0.002694057 0.065417778 0.000384513 -0.089965978 0.014718007 0.000279582 -0.055525539 -0.055481255 -0.168593461 0.080244920 -0.055585491 0.167886497 0.081632598 0.055884099 0.000071812 -0.009166518 -0.007908657 0.013972663 0.000342038 -0.007885133 -0.013975194 0.000177405 0.000836371 0.008888283 0.000685360 0.000833083 -0.008904255 0.000575004 0.001725345 0.000014793 -0.000732905 -0.015359041 0.000001050 -0.008238276 -0.000277302 -0.001745965 0.000242478 -0.000279730 0.001731049 0.000268330 0.000773559 0.000485498 -0.000143185 0.000773287 -0.000486237 -0.000149703 -0.005573585 0.002950887 0.001625866 -0.005564479 -0.002975916 0.001588402 -0.003480983 -0.000005200 -0.000766242 0.168593461 0.041066282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.178867928511 -907.178881426892 -0.000013498381 -907.178876768409 0.000004658483 -907.178883154174 -0.000006385765 -907.178883269729 -0.000000115555 -907.178883284805 -0.000000015076 -907.178883297122 -0.000000012317 -907.178883297283 -0.000000000161 -907.178883297290 -0.000000000008 -907.178883297329 -0.000000000039 -907.178883297 10 8.949113892325e+02 -3.651328759215e+03 1.088461095938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.320112 -18.810628 -18.789223 -18.789218 -9.998230 -9.984163 -9.960735 -9.960709 -9.956685 -9.956668 -9.954371 -7.911064 -5.930734 -5.929456 -5.928283 -1.004954 -0.924174 -0.903457 -0.839778 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2.144993 1.824553 2.815342 2.301676 3.391861 2.484801 2.440244 2.537432 1.997232 2.539595 2.593010 2.324388 2.331070 2.502507 2.663720 2.795935 2.961378 2.619132 2.523740 2.681831 2.881559 2.930575 3.082449 3.063349 2.948940 3.064608 2.998998 2.535065 2.746482 2.552328 2.668044 2.697095 4.890583 3.011110 4.762768 5.022582 13.835428 13.878702 13.821867 20.082645 13.007419 57.401466 57.401073 57.391844 57.407308 57.393548 57.394938 57.382907 105.855165 105.855666 105.849929 495.332523 8.949113892325D+02 PT759.700S Tue Dec 5 06:02:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S O O O C C C C C C C H H H H H H H 0.062038 1.132112 -0.438576 -0.536021 -0.535971 -0.077160 -0.219527 -0.219110 -0.150062 -0.150121 -0.218097 -0.480907 0.282530 0.282438 0.266322 0.266311 0.243995 0.244051 0.245756 0.00000 -9.98416 -9.96074 -9.96071 -9.95669 -9.95667 -9.95437 -7.91106 -5.93073 -5.92946 -5.92828 -1.00495 -0.92417 -0.90346 -0.83978 -0.78518 -0.72935 -0.72533 -0.66252 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21555 0.78676 0.92985 1.38082 1.34519 0.17002 0.53392 0.53770 0.00615 0.02443 0.01707 0.74108 1.22731 0.97837 1.00450 1.16311 0.54840 1.79789 1.79637 1.79551 0.20937 0.20771 0.20998 0.70682 0.70740 0.66916 0.52527 0.25452 0.46868 1.13273 0.85903 0.97046 0.94618 1.01932 1.34409 0.93594 0.29910 0.52654 0.36081 1.13289 0.85886 0.98374 1.01426 1.21091 0.90644 1.13726 0.48801 0.33024 0.44407 1.13289 0.85886 0.98374 1.01426 1.21063 0.90953 1.13446 0.48788 0.33187 0.44259 1.17443 0.81392 0.75207 0.57286 0.77538 0.95262 0.85059 -0.05345 -0.04309 0.24024 1.17440 0.81406 0.75854 0.53959 0.91420 0.94524 0.75089 0.00726 0.12126 0.19999 1.17440 0.81406 0.75854 0.53954 0.91412 0.94549 0.75072 0.00698 0.12189 0.19952 1.17440 0.81410 0.75811 0.51818 0.90671 0.93459 0.76948 -0.02487 0.09303 0.21049 1.17440 0.81410 0.75811 0.51818 0.90678 0.93442 0.76958 -0.02458 0.09229 0.21097 1.17456 0.81401 0.75344 0.65610 0.77046 0.94735 0.79788 -0.00913 0.04440 0.25849 1.17437 0.81442 0.75087 0.66914 0.68958 0.97905 0.96346 0.04091 0.20131 0.19955 0.50542 0.20392 0.50542 0.20395 0.50996 0.22340 0.50996 0.22341 0.50977 0.24621 0.50978 0.24621 0.50722 0.24398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S O O O C C C C C C C H H H H H H H 0.052550 0.988555 -0.394191 -0.506693 -0.506719 -0.035557 -0.225420 -0.225245 -0.154221 -0.154247 -0.207557 -0.482646 0.290668 0.290625 0.266641 0.266638 0.244015 0.244009 0.248796 0.00000 5.99368356e-01 4.93257584e-03 -9.52806536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5234 0.0125 -2.4218 2.8611 -83.0709 -83.6647 -93.2058 -0.0469 10.3532 0.0605 3.5762 2.9824 -6.5587 -0.0469 10.3532 0.0605 -112.4514 0.0426 -5.2480 2.3600 0.0923 -40.2652 -25.4782 -0.0803 -7.1893 0.1238 -3777.1865 -450.7268 -391.7893 -2.0516 213.7806 -2.0081 0.3016 136.3257 -0.5267 -768.9861 -752.8032 -167.2863 -0.0106 50.8896 -0.5911 0 -907.1788833 9.458E-9 1.3E-4 2.6588423,2.2173681,-4.8762104,-0.0348449,7.6973853,0.0449767 C01 [X(C7H7Br1O3S1)] 0.5993684 0.0049326 -0.9528065 @ 0.000072124 0.000001417 -0.000019009 0.000093519 -0.000004790 0.000270075 -0.000020088 -0.000001667 -0.000225354 0.000087550 0.000215142 -0.000015941 0.000083014 -0.000213470 -0.000017125 -0.000609484 -0.000001089 0.000086710 0.000357643 -0.000023817 -0.000015909 0.000359534 0.000024779 -0.000012798 -0.000057504 0.000076655 -0.000002835 -0.000056604 -0.000075168 -0.000003734 -0.000142316 -0.000000005 0.000052865 -0.000048255 0.000003023 -0.000157174 -0.000045154 -0.000001509 -0.000006643 -0.000044982 0.000001799 -0.000006965 0.000001488 -0.000002924 -0.000015380 0.000002514 0.000004460 -0.000015519 -0.000032243 0.000012099 0.000048217 -0.000031707 -0.000014777 0.000046742 0.000030950 -0.000000159 0.000009780 244.0420999999999 AuxInfo=1/0/N:12,9,10,7,8,11,6,1,4,5,3,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:19BrSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s1s9s10;s3;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000220967 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.0420999999999 0 1 AuxInfo=1/0/N:12,9,10,7,8,11,6,1,4,5,3,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:19BrSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s1s9s10;s3;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8876.inp" -scrdir="/scratch/" chk=000220967-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000638 0.000142 0.006037 0.002005 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.836674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.7773851584 143 323 143 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.0420999999999 AuxInfo=1/0/N:12,9,10,7,8,11,6,1,4,5,3,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:19BrSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s1s9s10;s3;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.583664 0.000000 7.049362 1.869052 0.000000 7.295052 1.621004 2.838285 0.000000 7.295006 1.621004 2.838308 2.815795 0.000000 4.711244 1.872604 2.780219 2.867233 2.867203 0.000000 4.237843 2.818214 3.531351 4.106672 3.144164 1.403372 0.000000 4.237838 2.818251 3.530276 3.144628 4.106975 1.403381 2.478438 0.000000 2.914669 4.133206 4.717497 5.248066 4.536643 2.412337 1.413000 2.850142 0.000000 2.914670 4.133242 4.716699 4.536987 5.248306 2.412359 2.850168 1.413004 2.472044 0.000000 1.955422 4.628282 5.184818 5.399500 5.399461 2.755822 2.435957 2.435946 1.412755 1.412758 0.000000 8.528168 2.785502 1.478810 3.348723 3.348557 4.161291 4.892691 4.891878 6.144730 6.144087 6.658466 0.000000 5.104958 2.932294 3.596587 4.418022 2.695352 2.177991 1.094222 3.461665 2.190331 3.944059 3.438633 4.775181 0.000000 5.104958 2.932340 3.594739 2.696224 4.418533 2.177993 3.461658 1.094221 3.944033 2.190330 3.438624 4.773722 4.351846 0.000000 3.017054 4.997004 5.514026 6.219741 5.139411 3.411156 2.178942 3.943196 1.093108 3.459492 2.182970 6.891156 2.531244 5.037114 0.000000 3.017096 4.997036 5.512802 5.139899 6.220097 3.411172 3.943224 2.178938 3.459510 1.093111 2.182998 6.890123 5.037143 2.531228 4.358037 0.000000 8.988624 3.008379 2.142869 3.752016 2.992707 4.533254 5.058953 5.485744 6.392661 6.734607 7.099049 1.104980 4.707581 5.483014 7.031789 7.573584 0.000000 8.988888 3.008582 2.142886 2.993119 3.752026 4.533498 5.486551 5.058580 6.735314 6.392427 7.099307 1.104980 5.484228 4.706636 7.574567 7.031231 1.818361 0.000000 8.851886 3.718233 2.043273 4.313700 4.313465 4.817513 5.458721 5.457647 6.598527 6.597640 7.075922 1.102796 5.360152 5.358241 7.297083 7.295649 1.806924 1.806934 0.000000 C7H7BrO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.0420999999999 AuxInfo=1/0/N:12,9,10,7,8,11,6,1,4,5,3,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:19BrSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s1s9s10;s3;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.8123961 0.2090824 0.2059657 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= 4005 NPrTT= 19760 LenC2= 3761 LenP2D= 12562. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 9.19D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -906.659782059056 -906.318434496105 0.341347562950 -906.516110991283 -0.197676495178 -906.331835806823 0.184275184460 -907.173112037339 -0.841276230516 -907.170678092640 0.002433944699 -907.178104640565 -0.007426547925 -907.178767162810 -0.000662522245 -907.178799682833 -0.000032520023 -907.178845208709 -0.000045525876 -907.178848556186 -0.000003347477 -907.178848849947 -0.000000293761 -907.178848875467 -0.000000025520 -907.178848880306 -0.000000004839 -907.178848881767 -0.000000001460 -907.178848881820 -0.000000000053 -907.178848881845 -0.000000000025 -907.178848882 17 8.949114193227e+02 -3.651328853365e+03 1.088461200002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583759. IVT= 81883 IEndB= 81883 NGot= 939524096 MDV= 886433258 LenX= 886433258 LenY= 886412368 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507821. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.60D-15 1.67D-09 XBig12= 3.62D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.60D-15 1.67D-09 XBig12= 2.51D+02 5.09D+00. 57 vectors produced by pass 2 Test12= 7.60D-15 1.67D-09 XBig12= 8.97D-01 2.34D-01. 57 vectors produced by pass 3 Test12= 7.60D-15 1.67D-09 XBig12= 1.56D-03 6.76D-03. 48 vectors produced by pass 4 Test12= 7.60D-15 1.67D-09 XBig12= 8.24D-07 1.65D-04. 12 vectors produced by pass 5 Test12= 7.60D-15 1.67D-09 XBig12= 6.68D-11 1.90D-06. 3 vectors produced by pass 6 Test12= 7.60D-15 1.67D-09 XBig12= 9.38D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.41D-15 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.888 -0.003 110.657 -0.119 0.033 75.542 326.666 0.026 289.625 -20.348 0.136 168.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.300S Tue Dec 5 06:05:54 2017 -88.32011 -18.81063 -18.78922 -18.78921 -9.99823 -9.98416 -9.96073 -9.96071 -9.95668 -9.95667 -9.95438 -7.91106 -5.93073 -5.92945 -5.92828 -1.00495 -0.92418 -0.90345 -0.83978 -0.78518 -0.72935 -0.72533 -0.66252 -0.61213 -0.60206 -0.56493 -0.51159 -0.47232 -0.46463 -0.45061 -0.43601 -0.42702 -0.41994 -0.40174 -0.39796 -0.38091 -0.36328 -0.35847 -0.34625 -0.31216 -0.27767 -0.27629 -0.27378 -0.26884 -0.26795 -0.26248 -0.25125 -0.24425 -0.12642 -0.09855 -0.08450 -0.06902 -0.04791 -0.01177 0.00485 0.03126 0.03820 0.04511 0.05604 0.06192 0.08783 0.11538 0.12236 0.13358 0.15166 0.16251 0.17176 0.18197 0.18205 0.19299 0.23567 0.23918 0.25518 0.26635 0.29394 0.29679 0.29871 0.31065 0.32529 0.32578 0.34689 0.35276 0.36018 0.36753 0.37512 0.37780 0.38512 0.39993 0.44182 0.44474 0.45851 0.46300 0.49583 0.52509 0.54805 0.56957 0.57758 0.58992 0.61202 0.62604 0.65149 0.69433 0.69591 0.70133 0.75659 0.76044 0.77876 0.82174 0.83588 0.83744 0.85287 0.90198 0.94210 0.94348 0.94817 0.97346 1.00830 1.01514 1.05835 1.08073 1.13692 1.17793 1.29301 1.37942 1.40268 1.42238 1.61878 5.02710 5.08078 5.11918 7.19315 7.52204 22.23714 22.46663 22.48390 22.52262 22.58287 22.64263 22.72860 41.39103 41.40383 41.46033 191.54916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S O O O C C C C C C C H H H H H H H 0.052560 0.988622 -0.394226 -0.506732 -0.506764 -0.035369 -0.225496 -0.225332 -0.154208 -0.154239 -0.207596 -0.482720 0.290691 0.290653 0.266635 0.266635 0.244037 0.244031 0.248815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S O O O C C C C C C C 0.052560 0.988622 -0.394226 -0.506732 -0.506764 -0.035369 0.065196 0.065322 0.112427 0.112396 -0.207596 0.254164 0.00000 -6.62787862e-01 -1.55759242e-03 9.09701383e-01 2.01887516e+02 -3.30571309e-03 1.10656947e+02 -1.18937792e-01 3.26108180e-02 7.55415143e+01 -8.1407 -1.2603 -0.0019 -0.0015 -0.0010 12.0045 26.5865 47.6521 49.6222 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 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 26.5378 47.6498 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