Gaussian 09 GINC-KIMIK2019 CBGUSER 000222138 EM64L-G09RevD.01 1-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 474.78304959999986 0 1 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20364.inp" -scrdir="/scratch/" chk=000222138.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 000222138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 127 79 19 19 19 12 12 12 12 12 12 12 1 1 126.9004000 126.9004000 78.9183361 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 3 1 1 1 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 9 9 11 12 13 8 11 12 10 10 10 8 9 10 11 12 14 13 13 15 2.1092 2.1069 1.9011 1.3457 1.3407 1.3407 1.4051 1.4017 1.5122 1.3922 1.3987 1.0963 1.3992 1.3957 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 8 9 1 1 7 7 7 12 4 4 4 5 5 6 2 2 8 3 3 9 11 11 12 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 7 11 11 12 14 14 5 6 7 6 7 7 8 13 13 9 13 13 12 15 15 119.8876 121.1378 118.9746 120.1273 120.1237 119.749 119.4135 121.0769 119.5096 103.2515 103.2505 115.1183 105.073 114.3821 114.3838 123.6022 115.4444 120.9534 119.3925 119.4589 121.1487 118.8478 120.605 120.5472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 1 1 7 7 7 7 14 14 2 2 8 8 3 3 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 1 11 1 11 12 14 12 14 4 5 6 4 5 6 2 13 2 13 3 13 3 13 12 15 12 15 11 15 11 15 -179.9886 0.0065 0.0116 -179.9933 -0.0034 179.9972 179.9964 -0.003 179.9811 -60.6488 60.611 -0.0188 119.3513 -119.3888 -0.0128 179.99 179.992 -0.0051 179.999 -0.0011 -0.0016 179.9983 -179.9968 0.0037 0.0006 -179.999 -179.9975 0.002 0.0026 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3160 NPrTT= 15634 LenC2= 3056 LenP2D= 10924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.17D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00605 0.01480 0.02052 0.02086 0.02103 0.02113 0.02120 0.02129 0.02138 0.02158 0.10623 0.11117 0.13632 0.14039 0.15735 0.16006 0.18207 0.21660 0.23555 0.23896 0.24996 0.25000 0.25000 0.25000 0.25279 0.27100 0.33955 0.34048 0.37231 0.39055 0.42890 0.44045 0.45191 0.46246 0.47843 0.50675 0.52169 0.57040 0.57761 RFO step: Lambda=-8.91555709D-06. 1 2 3 0.00184027 0.00000172 0.00000000 0.00000164 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.04477 4.05578 3.68696 2.67711 2.67495 2.67493 2.69922 2.67116 2.86573 2.68858 2.65382 2.06307 2.67740 2.65607 2.06380 2.11035 2.14083 2.03200 2.11652 2.10586 2.06080 2.08606 2.08849 2.10864 1.84550 1.84551 1.95091 1.86363 1.97422 1.97419 2.15897 2.01081 2.11340 2.08456 2.08506 2.11357 2.08219 2.09799 2.10300 -3.14147 0.00007 0.00016 -3.14148 -0.00003 3.14158 3.14153 -0.00005 3.14138 -1.06103 1.06062 -0.00017 2.08059 -2.08093 -0.00014 3.14149 3.14150 -0.00006 3.14159 -0.00004 -0.00002 3.14154 -3.14156 0.00002 0.00000 3.14158 -3.14157 0.00003 0.00005 -3.14153 0.00006 0.00000 0.00006 -0.00037 -0.00029 -0.00028 0.00076 0.00069 0.00079 -0.00035 0.00012 -0.00023 -0.00010 -0.00001 -0.00001 -0.00062 0.00044 0.00018 0.00083 -0.00099 0.00015 0.00027 -0.00005 -0.00022 -0.00041 -0.00041 0.00070 -0.00010 0.00007 0.00007 -0.00063 0.00038 0.00025 0.00010 -0.00002 -0.00008 0.00002 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 0.00010 0.00035 -0.00045 -0.00055 -0.00055 0.00072 0.00004 0.00316 -0.00021 0.00053 -0.00004 0.00030 0.00019 -0.00001 -0.00097 0.00085 0.00012 0.00166 -0.00216 0.00051 0.00081 0.00009 -0.00091 -0.00077 -0.00078 0.00040 0.00094 0.00006 0.00006 -0.00064 0.00054 0.00010 0.00012 0.00022 -0.00035 -0.00010 0.00015 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00067 0.00067 -0.00001 -0.00068 0.00066 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00012 -0.00019 -0.00030 -0.00022 -0.00022 0.00049 0.00107 -0.00124 -0.00020 -0.00027 -0.00045 -0.00046 -0.00022 -0.00001 -0.00065 0.00014 0.00051 0.00021 -0.00024 0.00003 0.00028 -0.00012 -0.00016 0.00028 0.00028 0.00139 -0.00105 -0.00045 -0.00045 -0.00065 0.00035 0.00030 0.00026 -0.00017 -0.00010 0.00014 0.00013 -0.00027 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00107 -0.00102 0.00002 0.00106 -0.00102 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00058 0.00022 0.00016 -0.00075 -0.00077 -0.00077 0.00120 0.00111 0.00192 -0.00041 0.00026 -0.00049 -0.00016 -0.00004 -0.00002 -0.00162 0.00099 0.00063 0.00187 -0.00241 0.00054 0.00109 -0.00003 -0.00107 -0.00049 -0.00049 0.00180 -0.00012 -0.00039 -0.00039 -0.00129 0.00089 0.00041 0.00039 0.00006 -0.00045 0.00004 0.00028 -0.00032 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00039 -0.00035 0.00001 0.00039 -0.00036 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 4.04535 4.05600 3.68711 2.67637 2.67417 2.67416 2.70042 2.67227 2.86765 2.68817 2.65407 2.06258 2.67724 2.65603 2.06379 2.10872 2.14183 2.03263 2.11839 2.10346 2.06134 2.08715 2.08847 2.10757 1.84501 1.84502 1.95271 1.86351 1.97383 1.97380 2.15768 2.01170 2.11380 2.08495 2.08512 2.11312 2.08223 2.09827 2.10268 -3.14146 0.00007 0.00016 -3.14149 -0.00003 3.14157 3.14153 -0.00005 3.14140 -1.06064 1.06027 -0.00016 2.08098 -2.08130 -0.00014 3.14148 3.14151 -0.00005 3.14159 -0.00003 -0.00002 3.14155 -3.14157 0.00001 -0.00001 3.14158 -3.14157 0.00003 0.00005 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000987 0.000297 0.008878 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.670528e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 7 7 8 9 9 11 12 13 8 11 12 10 10 10 8 9 10 11 12 14 13 13 15 2.1404 2.1462 1.9511 1.4167 1.4155 1.4155 1.4284 1.4135 1.5165 1.4227 1.4043 1.0917 1.4168 1.4055 1.0921 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 8 9 1 1 7 7 7 12 4 4 4 5 5 6 2 2 8 3 3 9 11 11 12 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 7 11 11 12 14 14 5 6 7 6 7 7 8 13 13 9 13 13 12 15 15 120.914 122.6608 116.4253 121.2676 120.657 118.0754 119.5222 119.6618 120.816 105.7395 105.7401 111.7792 106.7781 113.1142 113.1126 123.7 115.2111 121.0889 119.4364 119.465 121.0986 119.3009 120.2059 120.4932 -DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 9 9 10 10 8 8 10 10 8 8 8 9 9 9 1 1 7 7 7 7 14 14 2 2 8 8 3 3 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 1 11 1 11 12 14 12 14 4 5 6 4 5 6 2 13 2 13 3 13 3 13 12 15 12 15 11 15 11 -179.993 0.0043 0.0092 -179.9935 -0.0017 179.9992 179.9963 -0.0029 179.988 -60.7928 60.7692 -0.0099 119.2093 -119.2287 -0.008 179.994 179.9947 -0.0034 179.9996 -0.002 -0.0013 179.9971 -179.9984 0.001 -0.0002 179.9992 -179.9987 0.0019 0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 474.78304959999986 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; 0.000000 3.617364 0.000000 6.799004 5.804760 0.000000 4.632827 6.796173 5.352520 0.000000 3.211575 5.956790 6.246309 2.106085 0.000000 3.211173 5.956339 6.246640 2.106072 2.128398 0.000000 3.065608 4.409869 4.171366 2.413541 2.399627 2.399651 0.000000 2.109164 3.102218 4.689852 3.709156 3.048699 3.048452 1.405118 0.000000 4.386164 4.898395 2.860129 2.762443 3.463561 3.463829 1.401709 2.429407 0.000000 3.288679 5.638645 5.362267 1.345687 1.340737 1.340740 1.512184 2.541360 2.510994 0.000000 3.055147 2.106918 4.163361 4.832613 4.354813 4.354589 2.419449 1.392155 2.794387 3.814058 0.000000 4.897931 4.316604 1.901075 4.161098 4.655036 4.655213 2.417998 2.788778 1.398666 3.796969 2.406257 0.000000 4.381449 2.988306 2.858628 5.030156 5.030997 5.030961 2.809112 2.428913 2.433854 4.321151 1.399197 1.395675 0.000000 5.245040 5.993627 2.956317 2.413322 3.696015 3.696466 2.180144 3.430800 1.096278 2.727294 3.890531 2.160702 3.419774 0.000000 5.226759 3.019132 2.974396 6.098799 6.102251 6.102198 3.906494 3.423844 3.428458 5.418512 2.173810 2.170025 1.097383 4.323036 0.000000 0.2726089 0.1961597 0.1163352 -9.99609 -9.99436 -9.98033 -9.96225 -9.96167 -1.25520 -1.14706 -1.14618 -0.86096 -0.80355 -0.76785 -0.73154 -0.68210 -0.66591 -0.64993 -0.60487 -0.57678 -0.54685 -0.54409 -0.53112 -0.48229 -0.47951 -0.41888 -0.41861 -0.41217 -0.40499 -0.40417 -0.38954 -0.37315 -0.37149 -0.35448 -0.35392 -0.34530 -0.33265 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0.00000 0.00000 0.02402 0.00003 0.05557 0.00003 0.00001 0.03123 -0.02667 -0.00660 0.00000 -0.01949 0.00000 -0.00001 0.01858 0.00000 -0.00104 0.01068 0.00000 -0.00739 -0.07803 0.00000 0.11479 -0.06955 0.03582 0.00133 0.05580 -0.10054 0.04773 -0.00001 -0.01009 0.05524 0.00000 0.10339 -0.00002 0.00006 0.10855 0.03843 -0.04480 0.00001 -0.05253 0.00320 -0.02001 -0.01064 -0.08093 0.00000 0.00000 0.06330 -0.12165 0.00004 -0.04059 0.05523 0.09499 0.04197 -0.02116 -0.07155 -0.00007 -0.01692 -0.03342 0.00003 -0.00004 -0.02619 0.04116 0.00011 0.16712 0.29962 0.16671 -0.00733 0.40242 0.14098 0.14563 0.01583 -0.00004 -0.01839 0.73165 0.38627 0.73986 -0.71885 0.69267 -0.00001 0.02673 0.01211 0.09715 0.03512 -0.02763 0.02091 -0.00828 0.00437 -0.01104 -0.00367 0.00084 -0.02405 0.00000 0.00008 0.00023 0.00000 -0.00014 -0.00001 0.00004 -0.00109 0.00268 0.00372 -0.00122 0.00130 -0.00096 0.00197 0.00000 0.00392 0.01470 -0.02010 -0.00346 0.00693 -0.01970 0.01219 0.00304 0.02322 -0.00078 0.00000 0.00160 0.01231 -0.07432 0.02348 0.01576 0.00018 0.01307 0.09924 0.00002 -0.11740 0.00000 0.00339 0.11179 -0.00001 0.00771 0.00000 0.00001 -0.03970 -0.01968 -0.00002 0.00001 0.02488 0.00003 0.10062 0.00007 0.00003 0.11534 -0.08442 -0.25245 0.00007 -0.00085 0.00004 -0.12429 0.07141 -0.00006 0.06157 0.02795 0.00003 -0.09952 -0.39204 0.00005 0.56241 -0.24341 0.44265 -0.10244 0.79093 -1.05562 0.65325 -0.00002 -0.27098 1.13631 0.00000 2.18187 -0.00056 0.00110 1.54593 -0.06332 -0.00750 0.00031 -0.98895 -0.54126 -0.01573 -0.38599 -0.91547 0.00022 0.00005 -0.88502 -1.41728 0.00029 -0.07517 0.79727 1.50333 2.57556 -2.00680 -0.18099 -0.00002 0.50948 -0.25065 0.00014 -0.00021 -0.21484 -0.17895 -0.00073 0.38196 -0.17897 -1.46874 0.02778 -1.52234 0.39075 -1.51446 -0.39578 0.00003 -0.31119 -2.27676 -2.01275 -2.04283 2.59033 -1.88096 0.00026 -0.13458 -0.16505 -0.78422 0.05130 0.33683 -0.05929 0.07206 -0.05783 0.18427 0.03174 -0.01330 0.13030 0.00002 -0.00553 0.01246 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 1.03868 0.96917 0.96989 0.80050 1.06062 0.64407 0.41917 0.82784 0.00576 0.01108 0.02059 1.03797 0.96765 0.97237 0.79722 1.06001 0.67324 0.40489 0.83998 0.01007 0.01007 0.02296 1.21453 0.79577 1.24066 1.06645 1.36079 0.40550 0.26082 0.53863 0.01799 0.01187 0.01576 1.13095 0.86127 1.02871 0.89299 1.36793 1.16420 1.41580 0.46268 0.31498 0.49680 1.13096 0.86127 1.02866 0.89873 1.34222 1.37166 1.23245 0.43966 0.45623 0.35821 1.13096 0.86127 1.02865 0.89873 1.34262 1.37157 1.23213 0.43993 0.45616 0.35802 1.17426 0.81399 0.75623 0.37356 0.87452 0.92527 0.83989 -0.00162 -0.32268 0.20170 1.17442 0.81386 0.73292 0.75104 0.89464 0.85363 0.81901 0.07753 0.05098 0.27055 1.17434 0.81397 0.75286 0.55792 0.91299 0.95229 0.76506 0.00438 0.17276 0.20379 1.17462 0.81378 0.82044 0.25807 0.93333 0.72214 0.72807 0.11401 0.11026 0.08370 1.17446 0.81393 0.74334 0.66527 0.90383 0.84228 0.81514 -0.04280 0.06701 0.26644 1.17444 0.81400 0.74760 0.64724 0.90530 0.84249 0.82066 0.01056 -0.04291 0.27445 1.17438 0.81398 0.75984 0.49675 0.96153 0.89230 0.76783 0.22735 -0.15396 0.18200 0.50528 0.20609 0.50699 0.20547 -2.5197 -0.2891 0.0022 2.5362 -112.2217 -104.0749 -114.4843 -0.1516 -0.0007 0.0005 -1.9614 6.1854 -4.2240 -0.1516 -0.0007 0.0005 119.8648 136.1207 -0.0977 46.3360 39.3532 0.0000 53.0943 57.9156 -0.0253 0.0115 -2831.4032 -2876.3636 -221.8367 29.8432 0.9875 19.0487 -0.0742 1.1214 -0.1029 -907.9528 -538.6102 -574.8674 -0.0208 0.2859 10.4884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.78304959999986 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; 0.000000 3.705364 0.000000 6.930781 5.896488 0.000000 4.819213 6.902398 5.248255 0.000000 3.332975 6.092813 6.313758 2.258006 0.000000 3.332712 6.092440 6.313896 2.258010 2.272481 0.000000 3.129730 4.480363 4.235791 2.429170 2.447199 2.447172 0.000000 2.140401 3.165269 4.790397 3.775352 3.113799 3.113585 1.428364 0.000000 4.463030 4.966487 2.910653 2.671627 3.493170 3.493286 1.413515 2.472406 0.000000 3.402903 5.748538 5.387777 1.416668 1.415520 1.415515 1.516481 2.584155 2.491113 0.000000 3.116248 2.146227 4.238514 4.866538 4.433397 4.433174 2.444838 1.422737 2.824467 3.862145 0.000000 4.979730 4.375687 1.951054 4.073536 4.694555 4.694598 2.434442 2.839344 1.404338 3.793048 2.435578 0.000000 4.457026 3.033837 2.912030 4.994391 5.089293 5.089182 2.826962 2.472509 2.446775 4.341458 1.416819 1.405530 0.000000 5.300353 6.057837 3.020074 2.232777 3.680793 3.681034 2.171928 3.456887 1.091730 2.660353 3.916179 2.175973 3.437773 0.000000 5.295617 3.048444 3.016123 6.047891 6.154258 6.154120 3.919078 3.459797 3.435767 5.433338 2.181067 2.173952 1.092117 4.340040 0.000000 0.2635656 0.1885427 0.1123113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3160 NPrTT= 15634 LenC2= 3046 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.96D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -602.891055289586 -602.903878991108 -0.012823701521 -603.036147860402 -0.132268869294 -603.036673641565 -0.000525781163 -603.044714051686 -0.008040410121 -603.045023771797 -0.000309720111 -603.045049339467 -0.000025567670 -603.045051190550 -0.000001851083 -603.045051763782 -0.000000573232 -603.045051811679 -0.000000047896 -603.045051822346 -0.000000010667 -603.045051822496 -0.000000000150 -603.045051822528 -0.000000000032 -603.045051822517 0.000000000011 -603.045051823 14 5.765532064891e+02 -2.814812535418e+03 9.298939304578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074829. IVT= 76531 IEndB= 76531 NGot= 939524096 MDV= 894763235 LenX= 894763235 LenY= 894744025 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.91308253e-01 -1.13727870e-01 8.70763657e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 53 35 9 9 9 6 6 6 6 6 6 6 1 1 0.006264951 -0.013562103 -0.000002896 -0.008258364 -0.010778938 0.000006471 -0.010665579 0.015909013 0.000009822 0.001949619 0.071093819 -0.000020009 0.018026308 -0.033819452 0.061986708 0.017914513 -0.033853531 -0.061994156 0.004047174 0.008223367 -0.000006079 0.014261897 -0.011309592 -0.000011811 0.005628740 0.011217804 -0.000006584 -0.032389231 0.003218482 0.000026443 -0.012992039 -0.004428804 0.000009866 0.003800668 -0.003100114 -0.000001201 -0.012927871 0.003849531 0.000010494 0.001714258 -0.003194947 -0.000003266 0.003624956 0.000535466 -0.000003801 0.071093819 0.020279773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.065414332736 -603.065440823436 -0.000026490701 -603.065431568371 0.000009255066 -603.065451529323 -0.000019960952 -603.065452080132 -0.000000550809 -603.065452163451 -0.000000083319 -603.065452170473 -0.000000007023 -603.065452171109 -0.000000000636 -603.065452171212 -0.000000000103 -603.065452171227 -0.000000000016 -603.065452171228 -0.000000000001 -603.065452171 11 5.756475673703e+02 -2.785377102473e+03 9.158501382539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074829. IVT= 76531 IEndB= 76531 NGot= 939524096 MDV= 894763235 LenX= 894763235 LenY= 894744025 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= 9453 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 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 -24.321069 -24.315952 -24.315946 -10.173222 -10.006201 -10.002408 -10.002068 -9.987557 -9.967201 -9.964674 -1.204366 -1.127847 -1.124506 -0.853285 -0.794167 -0.764214 -0.728876 -0.682096 -0.664731 -0.650470 -0.593779 -0.576823 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0.00001 0.07334 -0.04110 0.00000 -0.12508 0.00005 -0.00724 0.00000 0.09910 0.00496 0.00000 0.00001 -0.03445 -0.01792 -0.00001 0.00000 0.02106 0.00000 0.09499 0.00004 0.00002 0.09694 -0.07732 0.00158 -0.20509 0.09465 0.07002 0.00000 0.13623 -0.13790 0.03571 0.00003 0.02061 -0.00002 -0.10269 0.00000 -0.55370 0.56757 -0.10022 0.20034 0.57143 -1.11087 -0.80278 -0.00008 -0.53090 1.01323 0.00001 2.15273 -0.00004 1.23874 -0.00023 0.02443 -0.12511 -1.21157 0.00027 -0.17711 0.38655 -0.03853 0.92812 0.00024 0.00027 -0.71445 -1.42565 -0.00016 -0.13049 1.17932 1.29431 2.59742 -2.06526 -0.11995 0.00003 0.57504 -0.22967 0.00017 0.00026 -0.28854 -0.23391 -0.00035 0.41256 0.21814 -1.48765 0.00090 -1.39326 0.81852 -1.06712 0.00004 0.21841 -0.25508 -2.28473 -0.71641 -0.75918 3.87958 -1.91822 0.00019 -0.14677 -0.12464 -0.79043 0.03778 0.33047 -0.06626 0.07577 -0.04344 0.19490 0.02482 -0.01407 0.13088 0.00001 -0.00332 0.01173 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 1.03925 0.96945 0.96972 0.78827 1.06203 0.65469 0.42015 0.83102 0.00676 0.01036 0.02025 1.03874 0.96510 0.96027 0.79861 1.06129 0.66781 0.42471 0.84440 0.01012 0.01021 0.02298 1.21593 0.79026 1.24043 1.05323 1.36126 0.41810 0.26710 0.54563 0.01786 0.01160 0.01655 1.13103 0.86123 1.03115 0.91007 1.39304 1.10890 1.40885 0.48332 0.33101 0.50274 1.13104 0.86122 1.03192 0.91455 1.34794 1.35954 1.19793 0.45458 0.46851 0.37762 1.13104 0.86122 1.03192 0.91455 1.34838 1.35947 1.19756 0.45483 0.46847 0.37741 1.17430 0.81403 0.75646 0.39450 0.86354 0.91617 0.83939 -0.05036 -0.30301 0.21396 1.17450 0.81391 0.73329 0.76648 0.87865 0.83826 0.80795 0.09378 0.05699 0.26696 1.17436 0.81398 0.75461 0.56374 0.91256 0.95000 0.75925 -0.01250 0.16258 0.20596 1.17488 0.81372 0.81138 0.36687 0.89812 0.68767 0.69629 0.10622 0.10357 0.07966 1.17454 0.81397 0.74474 0.67475 0.88462 0.82740 0.80694 -0.02103 0.07504 0.26719 1.17450 0.81401 0.74710 0.66317 0.89690 0.82438 0.81474 0.00560 -0.02717 0.26869 1.17441 0.81401 0.76137 0.50601 0.96218 0.88384 0.76347 0.22179 -0.15998 0.18951 0.50581 0.19808 0.50864 0.20289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I I Br F F F C C C C C C C H H 0.228048 0.195750 0.062048 -0.161334 -0.144858 -0.144856 0.381016 -0.430782 -0.284540 0.261616 -0.248166 -0.181901 -0.116618 0.296107 0.288469 0.00000 -1.00530693e+00 -2.11277943e-01 8.61766899e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5552 -0.5370 0.0022 2.6111 -112.2888 -103.9374 -115.0965 -0.1306 -0.0013 0.0003 -1.8479 6.5035 -4.6556 -0.1306 -0.0013 0.0003 121.3981 136.0033 -0.1005 47.5277 38.9656 -0.0008 54.1746 59.0996 -0.0275 0.0139 -2887.8344 -2995.3915 -232.1669 27.3646 0.9998 4.6397 -0.0442 1.1508 -0.0698 -931.2778 -552.7299 -600.6072 -0.0199 0.2796 6.8309 0 -603.0654522 3.432E-9 2.163E-4 -1.373846,4.835188,-3.461342,-0.0970754,-0.00093,0.0002317 C01 [X(C7H2Br1F3I2)] -1.0053069 -0.2112779 0.0008618 @ -0.000351310 -0.000304456 0.000000668 0.000200159 -0.000124208 0.000000569 -0.000053346 0.000042237 -0.000000231 0.000327199 -0.000477422 -0.000000478 -0.000018735 0.000220594 -0.000232466 -0.000017825 0.000220499 0.000231422 0.000443771 -0.000129188 -0.000000789 -0.000463982 -0.000243699 0.000000274 -0.000413670 0.000269275 0.000000196 0.000454855 0.000411148 0.000000741 0.000047050 0.000108500 0.000000053 -0.000129361 0.000235638 -0.000000037 0.000137006 -0.000122316 -0.000000174 -0.000166623 -0.000169489 0.000000045 0.000004812 0.000062888 0.000000208 474.78304959999986 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222138 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H2BrF3I2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 474.78304959999986 0 1 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4528.inp" -scrdir="/scratch/" chk=000222138-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 000222138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 127 79 19 19 19 12 12 12 12 12 12 12 1 1 126.9004000 126.9004000 78.9183361 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 3 1 1 1 0 0 0 0 0 0 0 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 (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| 0.000567 0.000239 0.008533 0.002285 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.591593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.8139959788 137 305 137 46 46 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.78304959999986 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; 0.000000 3.705364 0.000000 6.930780 5.896488 0.000000 4.819213 6.902398 5.248255 0.000000 3.332975 6.092813 6.313757 2.258005 0.000000 3.332712 6.092440 6.313896 2.258010 2.272481 0.000000 3.129729 4.480364 4.235791 2.429170 2.447198 2.447171 0.000000 2.140401 3.165269 4.790396 3.775351 3.113799 3.113585 1.428364 0.000000 4.463029 4.966486 2.910653 2.671627 3.493170 3.493286 1.413515 2.472405 0.000000 3.402903 5.748538 5.387777 1.416667 1.415520 1.415514 1.516481 2.584156 2.491113 0.000000 3.116248 2.146228 4.238514 4.866538 4.433397 4.433173 2.444838 1.422736 2.824467 3.862145 0.000000 4.979730 4.375687 1.951053 4.073536 4.694555 4.694598 2.434442 2.839344 1.404338 3.793048 2.435578 0.000000 4.457025 3.033836 2.912030 4.994391 5.089293 5.089182 2.826962 2.472509 2.446775 4.341459 1.416819 1.405531 0.000000 5.300352 6.057837 3.020073 2.232777 3.680792 3.681034 2.171928 3.456886 1.091730 2.660353 3.916178 2.175973 3.437773 0.000000 5.295617 3.048444 3.016123 6.047891 6.154259 6.154120 3.919079 3.459797 3.435767 5.433339 2.181067 2.173952 1.092117 4.340040 0.000000 C7H2BrF3I2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.78304959999986 AuxInfo=1/0/N:9,13,12,7,11,8,10,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s2s8;s3s9;s11s12;s9;s13;/rC:;;;;;;;;;;;;;;; 0.2635656 0.1885428 0.1123113 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= 3160 NPrTT= 15634 LenC2= 3046 LenP2D= 10860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.96D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -602.905526488887 -602.897713772765 0.007812716122 -603.056696463775 -0.158982691009 -603.056782320682 -0.000085856908 -603.065059700967 -0.008277380285 -603.065475942039 -0.000416241071 -603.065497653531 -0.000021711492 -603.065500983647 -0.000003330116 -603.065502328559 -0.000001344912 -603.065502346462 -0.000000017903 -603.065502353200 -0.000000006738 -603.065502353372 -0.000000000171 -603.065502353400 -0.000000000028 -603.065502353402 -0.000000000002 -603.065502353 14 5.756472654708e+02 -2.785376662259e+03 9.158498984557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075045. IVT= 76747 IEndB= 76747 NGot= 939524096 MDV= 894763019 LenX= 894763019 LenY= 894743809 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523805 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46003169. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.72D-15 2.08D-09 XBig12= 4.62D+02 1.08D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.72D-15 2.08D-09 XBig12= 6.93D+01 1.90D+00. 45 vectors produced by pass 2 Test12= 8.72D-15 2.08D-09 XBig12= 1.36D+00 2.49D-01. 45 vectors produced by pass 3 Test12= 8.72D-15 2.08D-09 XBig12= 3.12D-03 7.54D-03. 45 vectors produced by pass 4 Test12= 8.72D-15 2.08D-09 XBig12= 1.02D-06 1.11D-04. 15 vectors produced by pass 5 Test12= 8.72D-15 2.08D-09 XBig12= 2.91D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 8.72D-15 2.08D-09 XBig12= 9.63D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.311 3.067 152.008 0.000 -0.002 50.705 401.768 11.352 273.023 0.001 -0.005 76.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.100S Fri Dec 1 02:01:05 2017 -24.32107 -24.31594 -24.31594 -10.17322 -10.00621 -10.00242 -10.00208 -9.98757 -9.96721 -9.96469 -1.20436 -1.12784 -1.12449 -0.85329 -0.79417 -0.76422 -0.72888 -0.68210 -0.66475 -0.65047 -0.59378 -0.57683 -0.53116 -0.53037 -0.51853 -0.48063 -0.47407 -0.41825 -0.40639 -0.40409 -0.40027 -0.39904 -0.38472 -0.37169 -0.37163 -0.35712 -0.35412 -0.34632 -0.32801 -0.30094 -0.28309 -0.27643 -0.27301 -0.25133 -0.24083 -0.23803 -0.11753 -0.10803 -0.09247 -0.08239 -0.06345 0.01018 0.01035 0.01250 0.02804 0.03002 0.03564 0.04099 0.04296 0.04839 0.05639 0.06037 0.06533 0.08837 0.12683 0.12887 0.14563 0.15635 0.19794 0.21080 0.23138 0.25101 0.25881 0.26949 0.28006 0.31525 0.32987 0.33788 0.34498 0.35578 0.36541 0.37184 0.37456 0.37517 0.39462 0.40029 0.40601 0.41844 0.44162 0.44828 0.46319 0.47381 0.48985 0.52215 0.57761 0.59544 0.63300 0.69373 0.69973 0.71234 0.75435 0.76972 0.77842 0.78484 0.86945 0.87772 0.90185 0.92142 0.92516 0.95160 0.97399 1.03581 1.04789 1.07598 1.08230 1.12451 1.15424 1.19298 1.23884 1.25972 1.38055 1.76296 1.83697 2.16269 7.52887 12.76220 14.13955 22.18626 22.37582 22.47887 22.51809 22.61368 22.63450 22.74000 52.88724 52.91915 53.04748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I I Br F F F C C C C C C C H H 0.227996 0.195820 0.062025 -0.161342 -0.144883 -0.144880 0.380954 -0.430622 -0.284645 0.261695 -0.248394 -0.181802 -0.116573 0.296168 0.288483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I I Br F F F C C C C C C C 0.227996 0.195820 0.062025 -0.161342 -0.144883 -0.144880 0.380954 -0.430622 0.011523 0.261695 -0.248394 -0.181802 0.171909 0.00000 1.85349188e-01 -1.01085673e+00 -5.89118714e-05 2.17310670e+02 3.06738221e+00 1.52008242e+02 4.80733789e-04 -2.24005295e-03 5.07047958e+01 -2.0871 -0.0006 -0.0006 -0.0005 6.2161 6.9995 29.2348 58.9859 97.8090 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 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 29.2256 58.9698 97.8081 98.1838 110.6022 128.1019 152.5694 169.3895 207.6913 247.9445 269.7169 326.1314 360.1730 419.3762 421.3720 453.8550 524.4209 547.5276 586.5690 615.2248 704.5815 705.8333 762.0973 892.9076 909.8419 969.5873 1003.5914 1013.3082 1049.4638 1134.0231 1162.2900 1256.3532 1334.0538 1370.5930 1387.5204 1535.1786 1562.8273 3183.4838 3192.1930 38.1607 19.4801 12.2764 65.8899 45.7490 25.2064 5.5901 49.4701 31.0818 7.7147 17.3699 8.4371 8.5879 9.5356 11.3515 10.4673 5.6091 9.9368 6.0533 13.9781 5.3254 10.4163 11.9032 1.4479 1.3798 8.9309 11.3092 9.6768 10.3022 2.0033 2.9145 2.1504 9.2309 2.7762 3.0672 7.9123 6.8178 1.0935 1.0927 0.0192 0.0399 0.0692 0.3742 0.3297 0.2437 0.0767 0.8363 0.7899 0.2794 0.7445 0.5287 0.6564 0.9881 1.1875 1.2703 0.9089 1.7551 1.2271 3.1172 1.5576 3.0575 4.0732 0.6801 0.6730 4.9467 6.7111 5.8542 6.6852 1.5179 2.3198 1.9999 9.6792 3.0727 3.4791 10.9867 9.8110 6.5293 6.5607 0.1158 0.1820 0.0147 0.1545 0.0315 1.0260 0.3897 0.1561 0.0749 0.8186 1.2777 2.3565 4.6977 0.5536 16.9872 5.7530 6.4695 9.4514 6.9049 27.2223 2.8994 44.3749 22.8779 37.3919 16.0165 55.4641 216.7953 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