Gaussian 09 GINC-KIMIK2019 CBGUSER 000222139 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:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19985.inp" -scrdir="/scratch/" chk=000222139.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 000222139 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 11 12 8 13 12 10 10 10 8 9 10 11 12 14 13 15 13 2.1077 2.1069 1.9001 1.3448 1.341 1.341 1.4004 1.401 1.5111 1.3944 1.4029 1.0968 1.3991 1.0989 1.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 3 3 9 2 2 11 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 13 15 15 9 13 13 11 12 12 119.2669 121.0143 119.7187 122.7817 116.4955 120.7228 120.0783 120.6887 119.233 103.4037 103.4016 115.3284 104.9286 114.2153 114.2087 119.8143 120.202 119.9836 117.4113 122.4337 120.1549 116.2604 123.7768 119.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 15 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 13 15 13 15 3 13 3 13 2 12 2 12 2 11 2 11 -179.9826 0.0111 0.0189 -179.9874 -0.0061 179.9934 179.9924 -0.0081 179.9726 -60.4189 60.3722 -0.0259 119.5826 -119.6263 179.988 -0.0113 -0.006 179.9946 179.9946 -0.0037 -0.005 179.9967 179.9932 -0.004 -0.0075 179.9954 0.0136 -179.9894 -179.9881 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3059 LenP2D= 10894. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 5.83D-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) 0.00618 0.01489 0.02062 0.02074 0.02104 0.02107 0.02117 0.02130 0.02134 0.02146 0.10573 0.11699 0.13834 0.14058 0.15612 0.16002 0.18414 0.20478 0.23659 0.24125 0.24941 0.25000 0.25000 0.25000 0.25326 0.25628 0.31937 0.33797 0.34081 0.38223 0.42769 0.42960 0.44935 0.46187 0.47074 0.48324 0.50205 0.56977 0.57554 RFO step: Lambda=-1.60814583D-06. 1 2 0.00098498 0.00000046 0.00000041 0.00000006 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 4.05150 4.03558 3.67636 2.67579 2.67581 2.67581 2.68536 2.67129 2.85460 2.66851 2.66262 2.06423 2.67682 2.06407 2.67471 2.07957 2.14948 2.05414 2.16407 2.03199 2.08713 2.11587 2.07910 2.08821 1.85041 1.85041 1.95526 1.85737 1.97056 1.97055 2.11243 2.08923 2.08153 2.04952 2.14389 2.08978 2.05539 2.14620 2.08159 -3.14149 0.00005 0.00010 -3.14154 -0.00001 3.14159 3.14158 0.00000 3.14133 -1.05420 1.05368 -0.00027 2.08739 -2.08792 3.14149 -0.00009 -0.00005 3.14156 3.14155 -0.00003 -0.00005 3.14155 -3.14154 0.00001 0.00004 3.14159 0.00000 -3.14155 3.14158 0.00003 0.00011 0.00003 0.00004 -0.00039 -0.00001 -0.00001 0.00037 0.00025 0.00027 0.00005 0.00000 -0.00004 -0.00007 0.00000 -0.00005 -0.00022 0.00032 -0.00010 0.00027 -0.00024 -0.00004 0.00013 -0.00008 -0.00005 -0.00025 -0.00025 0.00019 -0.00003 0.00015 0.00015 0.00013 -0.00008 -0.00005 0.00004 -0.00004 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 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00019 0.00026 -0.00023 -0.00029 -0.00029 0.00023 -0.00027 0.00144 0.00015 0.00017 0.00005 0.00020 -0.00007 -0.00007 -0.00008 0.00022 -0.00014 0.00040 -0.00038 -0.00001 0.00021 0.00008 -0.00029 -0.00037 -0.00037 -0.00017 0.00051 0.00018 0.00018 -0.00005 0.00002 0.00004 0.00017 -0.00005 -0.00012 -0.00001 -0.00004 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00048 0.00046 -0.00001 -0.00048 0.00046 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00010 -0.00002 -0.00012 -0.00033 0.00027 0.00027 0.00041 0.00081 -0.00100 -0.00007 -0.00019 -0.00018 -0.00037 0.00008 -0.00002 -0.00055 0.00068 -0.00013 0.00037 -0.00032 -0.00005 0.00026 -0.00040 0.00014 -0.00048 -0.00048 0.00054 -0.00022 0.00026 0.00026 0.00048 -0.00031 -0.00017 -0.00005 0.00000 0.00005 0.00005 0.00014 -0.00019 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00008 0.00003 -0.00002 0.00008 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00057 0.00018 0.00014 -0.00056 -0.00002 -0.00002 0.00064 0.00055 0.00044 0.00007 -0.00002 -0.00013 -0.00018 0.00001 -0.00009 -0.00063 0.00090 -0.00027 0.00077 -0.00070 -0.00007 0.00047 -0.00032 -0.00015 -0.00085 -0.00084 0.00036 0.00029 0.00044 0.00044 0.00043 -0.00030 -0.00013 0.00012 -0.00006 -0.00006 0.00004 0.00010 -0.00014 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00050 0.00054 0.00002 -0.00050 0.00054 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 4.05206 4.03575 3.67650 2.67523 2.67580 2.67579 2.68600 2.67184 2.85503 2.66858 2.66260 2.06410 2.67664 2.06407 2.67462 2.07894 2.15038 2.05387 2.16483 2.03129 2.08707 2.11634 2.07878 2.08807 1.84956 1.84957 1.95562 1.85766 1.97100 1.97099 2.11286 2.08893 2.08139 2.04964 2.14383 2.08971 2.05543 2.14631 2.08145 -3.14150 0.00004 0.00008 -3.14155 -0.00001 3.14159 3.14159 0.00000 3.14135 -1.05470 1.05422 -0.00024 2.08689 -2.08737 3.14150 -0.00008 -0.00005 3.14156 3.14156 -0.00002 -0.00004 3.14156 -3.14153 0.00002 0.00005 -3.14159 -0.00001 -3.14156 3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000122 0.004297 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.303792e-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 11 12 8 13 12 10 10 10 8 9 10 11 12 14 13 15 13 2.144 2.1355 1.9454 1.416 1.416 1.416 1.421 1.4136 1.5106 1.4121 1.409 1.0923 1.4165 1.0923 1.4154 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 3 3 9 2 2 11 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 13 15 15 9 13 13 11 12 12 119.1507 123.1559 117.6935 123.9918 116.4242 119.584 121.2306 119.1235 119.6459 106.0207 106.021 112.0283 106.4193 112.9047 112.904 121.0331 119.7042 119.2627 117.4289 122.8358 119.7353 117.7652 122.9684 119.2664 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 8 8 15 15 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 13 15 13 15 3 13 3 13 2 12 2 12 2 11 2 -179.994 0.003 0.0059 -179.9971 -0.0007 179.9999 179.9995 0.0 179.9849 -60.4014 60.3714 -0.0152 119.5985 -119.6288 179.9941 -0.0049 -0.0031 179.9978 179.9975 -0.0017 -0.003 179.9978 -179.997 0.0008 0.0021 -180.0002 0.0001 -179.9975 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.78304959999986 AuxInfo=1/0/N:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; 0.000000 5.930244 0.000000 6.794201 3.587730 0.000000 4.698185 7.117096 5.327267 0.000000 3.278436 7.069152 6.225733 2.107783 0.000000 3.277918 7.068723 6.226053 2.107780 2.126790 0.000000 3.098379 4.909775 4.157363 2.414680 2.396713 2.396651 0.000000 2.107703 4.330519 4.687711 3.704143 3.038221 3.037781 1.400432 0.000000 4.401754 4.413920 2.834228 2.780961 3.469751 3.469983 1.400958 2.417065 0.000000 3.354326 6.420703 5.340219 1.344765 1.341005 1.341038 1.511148 2.534875 2.518984 0.000000 3.001518 3.000788 4.196876 4.843730 4.350603 4.350129 2.429170 1.394407 2.797811 3.818312 0.000000 4.894377 3.106351 1.900060 4.183876 4.666020 4.666082 2.429196 2.788735 1.402931 3.810982 2.418693 0.000000 4.335233 2.106870 2.897598 5.034779 5.020962 5.020695 2.805494 2.416963 2.424376 4.316605 1.399078 1.394312 0.000000 5.274166 5.268204 2.906378 2.434438 3.705289 3.705821 2.175793 3.418276 1.096792 2.734906 3.894496 2.161962 3.411980 0.000000 3.035603 3.029189 5.065868 5.823835 5.090181 5.089555 3.424552 2.166437 3.896665 4.700153 1.098854 3.414450 2.168299 4.993344 0.000000 0.3693202 0.1415579 0.1041462 -9.99582 -9.99419 -9.97715 -9.96544 -9.96140 -1.25468 -1.14627 -1.14626 -0.86173 -0.80379 -0.76675 -0.73107 -0.69257 -0.66201 -0.63928 -0.60687 -0.58521 -0.54796 -0.54629 -0.53050 -0.48017 -0.45989 -0.44281 -0.41804 -0.41289 -0.40598 -0.40453 -0.37730 -0.37361 -0.37161 -0.35804 -0.35361 -0.34561 -0.32978 -0.30468 -0.29041 -0.27472 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-0.05009 0.00008 0.05137 0.00281 0.07209 -0.20534 -0.00004 -0.02501 0.05800 -0.00001 -0.01599 0.00005 0.04009 0.15425 0.00004 0.00495 -0.00002 0.00001 -0.00788 -0.00001 -0.02477 0.01841 0.00000 0.00001 -0.06499 -0.00009 0.00002 -0.01130 -0.01096 -0.01161 0.00000 0.01999 -0.00019 -0.00493 0.02228 -0.02577 -0.00001 -0.03554 -0.00003 0.02174 0.01860 0.00003 -0.02020 -0.06310 0.13779 0.01929 -0.09426 -0.05920 0.01503 0.00000 -0.03229 -0.02510 0.00004 0.15564 -0.00001 0.05499 0.02553 0.00000 0.00450 0.00002 0.00093 -0.00624 0.01417 -0.03675 0.00665 0.00005 0.05049 -0.00002 0.00049 -0.17642 0.00172 -0.02492 0.03542 -0.02303 -0.12428 0.02300 0.00002 0.03884 -0.01162 0.00001 0.00001 0.02041 0.00069 0.09323 0.28932 0.11834 -0.39883 0.00002 0.27378 0.01559 -0.07106 -0.00039 -0.05607 -0.07243 -0.57005 0.20655 -0.67909 0.97587 -0.66915 -0.00003 0.01356 0.05535 0.00443 0.06261 0.01043 0.01834 -0.00690 0.00299 0.01382 0.00342 0.00455 -0.02523 0.00000 0.00102 -0.00360 -0.00041 -0.00009 -0.00007 0.00013 -0.00186 0.00338 0.00279 -0.00211 -0.00118 0.00097 0.00502 -0.00133 -0.00087 0.02374 0.01489 -0.00529 -0.00679 -0.00608 0.00866 0.01042 -0.00696 -0.02088 0.00581 -0.00001 0.00839 -0.00479 0.04965 -0.12580 -0.00002 -0.02349 0.03210 0.00000 -0.01208 0.00006 0.03932 0.12985 0.00003 -0.00489 -0.00001 0.00000 -0.04835 0.00001 0.00482 0.01306 -0.00001 0.00000 -0.11998 -0.00019 0.00003 -0.03297 0.00091 -0.20710 0.00000 -0.04532 0.00038 -0.08409 0.20328 -0.10033 -0.00003 -0.11554 -0.00012 0.13482 0.19518 0.00026 -0.17359 -0.43952 0.82907 0.09208 -0.76693 -0.52825 0.67751 -0.00008 -0.57859 -0.75108 0.00081 2.71752 0.00009 1.07560 -0.02189 -0.00036 -0.15196 -0.00047 0.84155 -0.32388 -0.21808 -1.39266 0.90320 0.00125 0.76392 0.00006 0.00384 -1.18654 0.28689 0.65045 1.43568 -0.36126 -2.65890 0.43117 -0.00052 -1.03036 0.63599 -0.00045 -0.00018 -0.72635 -0.00144 -0.15294 -0.12170 0.66688 1.00648 0.00160 -2.08888 -1.36114 0.75439 -0.00306 -0.61207 0.82459 1.67588 -0.83050 2.34796 -3.07087 2.38059 0.00017 0.33726 -0.22869 0.20519 -0.21938 -0.03368 -0.03587 0.02884 -0.01043 -0.19649 -0.02855 -0.04169 0.16249 0.00001 0.03096 0.03346 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 1.03734 0.96465 0.93355 0.83901 1.06429 0.59441 0.47502 0.83259 0.01765 0.01547 0.02157 1.03757 0.96808 0.72896 1.04157 1.05911 0.30976 0.76676 0.83674 0.00707 0.01965 0.02202 1.21516 0.79814 1.19154 1.11161 1.35865 0.35726 0.30255 0.53518 0.01214 0.00249 0.01527 1.13095 0.86127 1.02857 0.89305 1.39838 1.13444 1.41554 0.48177 0.29666 0.49659 1.13096 0.86127 1.02877 0.89777 1.32567 1.38753 1.23323 0.42741 0.46960 0.35973 1.13096 0.86127 1.02877 0.89777 1.32614 1.38734 1.23295 0.42773 0.46946 0.35958 1.17424 0.81400 0.75439 0.39034 0.88028 0.92215 0.84435 -0.04005 -0.31253 0.20322 1.17445 0.81388 0.73958 0.71826 0.88771 0.86668 0.80605 0.14240 0.04146 0.28525 1.17436 0.81394 0.75410 0.55280 0.90071 0.96121 0.76193 -0.01683 0.20357 0.20202 1.17462 0.81379 0.82125 0.25508 0.92418 0.73234 0.72775 0.11197 0.11363 0.08392 1.17438 0.81398 0.76004 0.48424 0.89719 0.95356 0.77355 -0.16759 0.20955 0.18339 1.17441 0.81397 0.73972 0.69361 0.88141 0.85923 0.83444 -0.01665 -0.09401 0.25736 1.17448 0.81393 0.74323 0.68201 0.82565 0.92086 0.80901 0.07563 -0.00225 0.26671 0.50471 0.20288 0.50739 0.20357 2.2888 -0.9211 -0.0026 2.4672 -113.1419 -104.0591 -114.4991 0.5652 0.0016 0.0022 -2.5752 6.5076 -3.9324 0.5652 0.0016 0.0022 -154.0504 95.3133 0.2086 -65.8101 15.0299 0.0216 -69.1145 39.5474 0.0520 0.0137 -4120.8268 -1916.5074 -221.7213 -202.9574 1.3115 -96.3960 -0.1468 1.5983 -0.1407 -982.4857 -794.4821 -388.5514 -0.0072 0.4768 -61.0325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.78304959999986 AuxInfo=1/0/N:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.034040 0.000000 6.922465 3.635784 0.000000 4.898687 7.109928 5.215086 0.000000 3.415679 7.173753 6.290617 2.262001 0.000000 3.415239 7.173732 6.290926 2.262003 2.267920 0.000000 3.165832 4.978074 4.224578 2.427204 2.439638 2.439625 0.000000 2.143959 4.411728 4.780350 3.769257 3.105309 3.105067 1.421033 0.000000 4.474082 4.452582 2.880179 2.699307 3.503091 3.503294 1.413588 2.444285 0.000000 3.483804 6.488013 5.361239 1.415968 1.415979 1.415976 1.510587 2.578611 2.502973 0.000000 3.047164 3.063563 4.271054 4.868954 4.420775 4.420579 2.448424 1.412116 2.806770 3.857802 0.000000 4.977378 3.139035 1.945447 4.105015 4.715197 4.715349 2.459448 2.836559 1.408999 3.816313 2.443390 0.000000 4.405494 2.135535 2.962141 5.016781 5.094103 5.094080 2.844021 2.462315 2.442732 4.353138 1.416512 1.415397 0.000000 5.332445 5.307187 2.949760 2.267437 3.698736 3.699080 2.166674 3.431513 1.092343 2.674864 3.899110 2.168201 3.431465 0.000000 3.065378 3.090652 5.132606 5.863186 5.163692 5.163402 3.438117 2.171562 3.899020 4.745427 1.092258 3.430411 2.170741 4.991362 0.000000 0.3518554 0.1379310 0.1010232 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= 3051 LenP2D= 10829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.52D-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 -602.896357618336 -602.911082957695 -0.014725339360 -603.038949743242 -0.127866785547 -603.038722682507 0.000227060735 -603.047909482034 -0.009186799526 -603.048201479557 -0.000291997523 -603.048237316249 -0.000035836692 -603.048240911098 -0.000003594849 -603.048241876354 -0.000000965256 -603.048241901372 -0.000000025018 -603.048241912573 -0.000000011201 -603.048241912763 -0.000000000190 -603.048241912758 0.000000000005 -603.048241912759 -0.000000000002 -603.048241913 14 5.765357610807e+02 -2.809472990858e+03 9.272266223988e+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. 9.00496853e-01 -3.62386861e-01 -1.01629987e-03 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 -0.006686111 -0.013454212 -0.000000356 0.010948893 -0.001683909 -0.000010726 0.011668999 0.014155919 -0.000006298 0.008678165 0.070863142 0.000039065 -0.023024814 -0.031240625 -0.061809000 -0.022910904 -0.031321426 0.061785737 -0.008217313 0.008866487 0.000006192 -0.005710477 -0.009434427 -0.000000139 -0.002717697 0.008242276 0.000003936 0.034395283 -0.002291210 -0.000008721 0.002790574 -0.012741226 -0.000005685 -0.005474748 0.006702509 0.000005390 0.009027407 -0.008379101 -0.000004617 -0.001357397 -0.002952768 0.000003090 -0.001409858 0.004668571 0.000002134 0.070863142 0.020217819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.068224774798 -603.068236290888 -0.000011516091 -603.068233884220 0.000002406668 -603.068239636464 -0.000005752243 -603.068239812917 -0.000000176453 -603.068239826593 -0.000000013676 -603.068239828960 -0.000000002367 -603.068239829195 -0.000000000235 -603.068239829218 -0.000000000023 -603.068239829209 0.000000000009 -603.068239829 10 5.756518954772e+02 -2.780639069915e+03 9.134760721808e+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 -24.320976 -24.315087 -24.315082 -10.172104 -10.006316 -10.002811 -10.002356 -9.984053 -9.967837 -9.966191 -1.203532 -1.127715 -1.123280 -0.853964 -0.795557 -0.763526 -0.728384 -0.691888 -0.662006 -0.639361 -0.602774 -0.577443 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0.00855 0.00797 0.03128 -0.13563 -0.00003 0.03118 -0.02356 0.00000 0.02771 0.04966 0.00002 0.12031 0.00008 0.00223 0.00000 0.00000 -0.04467 0.00000 0.00663 0.00790 0.00001 0.00000 -0.11403 0.00000 0.00000 -0.01884 -0.00372 -0.15284 -0.00025 0.19074 -0.00001 -0.00424 -0.04817 -0.16051 0.13667 -0.00473 0.05099 -0.00002 0.06173 0.00001 -0.27957 0.36870 0.91661 0.03869 -0.85085 -0.30036 0.70924 0.00002 -0.11056 -0.83061 0.00031 2.62687 0.00042 0.97445 0.12734 -0.72219 -0.00023 -0.00026 -0.49067 0.57952 -0.11692 -1.47298 0.65411 0.00009 0.93965 0.00010 0.70470 0.00166 -0.60883 1.09147 1.62001 -0.25472 -2.57807 0.55515 -0.00026 -0.90114 0.60877 -0.00058 -0.00026 -0.83647 -0.00072 -0.21045 -0.22868 0.57284 1.15525 0.00010 -2.20494 -0.65469 0.34284 0.00004 -0.38057 1.36918 -0.73802 0.82433 -2.05588 -3.69967 2.25540 0.00012 0.34263 -0.30130 0.15323 -0.24657 -0.07367 -0.04898 0.02089 -0.01306 -0.20045 -0.02120 0.06308 0.15530 0.00001 0.02721 0.03665 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 1.03810 0.96373 0.93719 0.82327 1.06505 0.61256 0.47173 0.83661 0.01805 0.01451 0.02142 1.03823 0.96718 0.71320 1.04901 1.05962 0.30594 0.78004 0.83878 0.00664 0.01974 0.02164 1.21649 0.79264 1.19444 1.09580 1.35946 0.37194 0.30363 0.54128 0.01195 0.00254 0.01591 1.13103 0.86123 1.03110 0.91015 1.41287 1.08939 1.40846 0.49488 0.32040 0.50237 1.13104 0.86123 1.03200 0.91384 1.33055 1.37524 1.19972 0.44387 0.48001 0.37938 1.13104 0.86123 1.03200 0.91384 1.33096 1.37506 1.19949 0.44410 0.47990 0.37925 1.17428 0.81403 0.75464 0.40949 0.87195 0.91329 0.84382 -0.09007 -0.28336 0.21380 1.17452 0.81391 0.73988 0.72790 0.87605 0.85018 0.79716 0.13770 0.05356 0.27835 1.17438 0.81395 0.75558 0.55587 0.89727 0.96141 0.75690 -0.04137 0.19788 0.20565 1.17487 0.81373 0.81191 0.36450 0.88616 0.70177 0.69674 0.10396 0.10710 0.08024 1.17441 0.81401 0.76086 0.49590 0.88795 0.95147 0.77070 -0.17389 0.20196 0.19307 1.17448 0.81399 0.74008 0.70319 0.87154 0.84087 0.82626 -0.01444 -0.07390 0.25501 1.17454 0.81396 0.74411 0.69654 0.81337 0.90893 0.80010 0.08282 0.01498 0.26706 0.50567 0.19692 0.50984 0.20405 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 0.197775 0.199975 0.093924 -0.161888 -0.146885 -0.146885 0.378128 -0.449229 -0.277508 0.259012 -0.076447 -0.137089 -0.316410 0.297406 0.286118 0.00000 9.45938577e-01 -4.57894752e-01 -9.20662902e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4043 -1.1639 -0.0023 2.6712 -112.8500 -103.9444 -115.0688 0.7047 -0.0014 0.0029 -2.2289 6.6767 -4.4478 0.7047 -0.0014 0.0029 -150.6172 92.6729 0.2117 -67.7740 14.8669 0.0135 -69.6286 39.6785 0.0576 0.0186 -4164.4103 -2006.5046 -231.7503 -223.2457 1.3303 -102.3811 -0.1656 1.7143 -0.1541 -1009.3143 -810.2943 -408.8253 0.0095 0.5022 -67.1579 0 -603.0682398 5.284E-9 1.07E-4 -1.6571463,4.9639423,-3.306796,0.5239612,-0.0010303,0.0021741 C01 [X(C7H2Br1F3I2)] 0.9459386 -0.4578948 -0.0009207 @ 0.000020555 -0.000157350 0.000000051 0.000023361 -0.000020746 -0.000000595 0.000049748 0.000009778 0.000000404 -0.000125381 -0.000399689 -0.000000076 -0.000056295 0.000176823 -0.000025784 -0.000055438 0.000177432 0.000024606 -0.000222010 0.000053424 0.000000123 0.000100395 -0.000155681 -0.000000827 0.000252705 0.000055670 0.000000335 0.000021110 0.000264436 0.000002213 0.000060691 0.000086862 -0.000000262 -0.000027522 0.000005914 -0.000000002 -0.000024055 -0.000046285 0.000000050 0.000006220 -0.000044097 0.000000071 -0.000024085 -0.000006490 -0.000000307 474.78304959999986 AuxInfo=1/0/N:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000222139 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:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9902.inp" -scrdir="/scratch/" chk=000222139-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 000222139 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| 0.000412 0.000116 0.004569 0.001444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.847058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.4428533591 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:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.034041 0.000000 6.922465 3.635784 0.000000 4.898686 7.109929 5.215087 0.000000 3.415679 7.173753 6.290617 2.262001 0.000000 3.415239 7.173733 6.290926 2.262002 2.267920 0.000000 3.165832 4.978075 4.224578 2.427204 2.439638 2.439625 0.000000 2.143959 4.411729 4.780350 3.769256 3.105309 3.105067 1.421033 0.000000 4.474082 4.452582 2.880179 2.699308 3.503092 3.503295 1.413589 2.444285 0.000000 3.483804 6.488013 5.361239 1.415967 1.415979 1.415976 1.510587 2.578611 2.502974 0.000000 3.047164 3.063563 4.271054 4.868955 4.420775 4.420579 2.448424 1.412116 2.806770 3.857803 0.000000 4.977378 3.139035 1.945448 4.105016 4.715197 4.715349 2.459448 2.836559 1.408998 3.816313 2.443390 0.000000 4.405495 2.135535 2.962141 5.016781 5.094103 5.094080 2.844022 2.462316 2.442731 4.353138 1.416513 1.415396 0.000000 5.332445 5.307187 2.949760 2.267438 3.698737 3.699080 2.166675 3.431514 1.092344 2.674864 3.899111 2.168201 3.431465 0.000000 3.065379 3.090652 5.132606 5.863186 5.163693 5.163402 3.438117 2.171562 3.899019 4.745428 1.092257 3.430411 2.170741 4.991362 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:9,11,7,12,8,13,10,3,4,5,6,1,2/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIBrFFFC3C3C3CC3C3C3HH/rB:;;;;;;s1s7;s7;s4s5s6s7;s8;s3s9;s2s11s12;s9;s11;/rC:;;;;;;;;;;;;;;; 0.3518555 0.1379310 0.1010231 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= 3051 LenP2D= 10829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.52D-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 -602.910709137630 -602.906467496976 0.004241640654 -603.059412456892 -0.152944959916 -603.057544587049 0.001867869843 -603.067575956255 -0.010031369207 -603.068238453410 -0.000662497155 -603.068273649677 -0.000035196267 -603.068279704464 -0.000006054787 -603.068281071752 -0.000001367288 -603.068281095611 -0.000000023858 -603.068281098411 -0.000000002801 -603.068281098651 -0.000000000240 -603.068281098668 -0.000000000018 -603.068281098672 -0.000000000004 -603.068281099 14 5.756520300557e+02 -2.780639398796e+03 9.134762342824e+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=46003162. 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= 4.67D+02 1.16D+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= 6.65D+01 1.62D+00. 45 vectors produced by pass 2 Test12= 8.72D-15 2.08D-09 XBig12= 9.64D-01 1.88D-01. 45 vectors produced by pass 3 Test12= 8.72D-15 2.08D-09 XBig12= 2.39D-03 7.07D-03. 45 vectors produced by pass 4 Test12= 8.72D-15 2.08D-09 XBig12= 1.12D-06 1.09D-04. 15 vectors produced by pass 5 Test12= 8.72D-15 2.08D-09 XBig12= 2.07D-10 1.67D-06. 3 vectors produced by pass 6 Test12= 8.72D-15 2.08D-09 XBig12= 4.71D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.081 -12.965 149.918 0.001 0.001 49.867 398.980 -26.713 279.906 0.000 0.002 75.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.900S Fri Dec 1 01:57:52 2017 -24.32097 -24.31508 -24.31508 -10.17210 -10.00631 -10.00281 -10.00235 -9.98405 -9.96784 -9.96619 -1.20353 -1.12771 -1.12328 -0.85396 -0.79555 -0.76353 -0.72838 -0.69189 -0.66201 -0.63936 -0.60277 -0.57744 -0.53459 -0.52950 -0.52138 -0.47463 -0.45430 -0.44291 -0.40569 -0.40386 -0.40090 -0.39913 -0.37286 -0.37258 -0.37174 -0.35772 -0.35643 -0.34688 -0.32609 -0.30303 -0.28985 -0.27504 -0.25780 -0.25525 -0.25025 -0.23920 -0.11323 -0.10718 -0.09293 -0.09085 -0.05818 0.00862 0.00964 0.01126 0.03003 0.03058 0.03197 0.03672 0.04898 0.04900 0.05369 0.05610 0.06635 0.09170 0.12175 0.13771 0.15475 0.16402 0.19063 0.21098 0.23507 0.25071 0.26109 0.26519 0.28000 0.31649 0.32913 0.33140 0.34574 0.35475 0.35596 0.36488 0.37593 0.38656 0.39394 0.39861 0.41588 0.42054 0.43910 0.44871 0.47318 0.47430 0.48363 0.49062 0.57113 0.60659 0.63181 0.69968 0.70965 0.73236 0.75237 0.75894 0.77103 0.80046 0.87639 0.88034 0.89268 0.93877 0.94760 0.95008 0.97476 1.00547 1.03522 1.07639 1.08551 1.12559 1.13532 1.15092 1.22096 1.28152 1.38327 1.76226 1.83979 2.15844 7.84198 12.84096 13.69843 22.18672 22.37320 22.48291 22.52864 22.61204 22.63308 22.74476 52.88760 52.92028 53.04619 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 0.197813 0.199971 0.093917 -0.161887 -0.146898 -0.146898 0.378096 -0.449450 -0.277294 0.259077 -0.076300 -0.137054 -0.316529 0.297356 0.286080 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 0.197813 0.199971 0.093917 -0.161887 -0.146898 -0.146898 0.378096 -0.449450 0.020062 0.259077 0.209780 -0.137054 -0.316529 0.00000 -7.52823724e-01 -7.33454834e-01 1.36440464e-05 2.25081480e+02 -1.29647266e+01 1.49918203e+02 5.13589592e-04 7.27604470e-04 4.98674793e+01 -6.8863 -0.0004 0.0003 0.0004 4.5762 6.2744 30.4590 44.6253 90.4892 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 30.2919 44.5917 90.4796 91.6901 114.6678 120.6521 161.2681 175.0770 193.7256 242.5968 263.5913 363.8034 374.1975 418.2784 433.8989 456.6398 492.4721 546.1853 615.5970 625.6878 662.2803 705.6900 769.6938 888.2839 911.2147 970.7824 1002.8407 1017.5077 1053.9429 1116.9127 1234.9636 1272.8829 1310.6065 1347.7457 1430.5800 1522.4362 1563.5150 3178.3989 3185.9209 37.2595 19.4370 11.5646 54.5440 51.4214 25.0149 6.1742 51.2008 25.3461 9.6094 17.5783 11.6714 11.4999 9.5256 3.9048 10.6028 9.0030 9.7266 10.1380 12.3091 8.7489 4.5457 12.1103 1.3934 1.4129 10.0932 10.9879 10.6310 7.9363 2.3954 4.2138 1.1911 6.9756 11.5731 2.5327 10.3268 7.0111 1.0928 1.0920 0.0201 0.0228 0.0558 0.2702 0.3984 0.2145 0.0946 0.9247 0.5604 0.3332 0.7196 0.9101 0.9487 0.9819 0.4331 1.3026 1.2865 1.7096 2.2636 2.8392 2.2609 1.3338 4.2271 0.6478 0.6912 5.6043 6.5107 6.4849 5.1940 1.7606 3.7864 1.1370 7.0596 12.3855 3.0540 14.1025 10.0981 6.5046 6.5307 0.0932 0.2018 0.0379 0.0626 0.3080 0.7426 0.6629 0.1236 0.2151 0.0776 1.7027 2.1770 4.0346 1.9378 8.7786 33.3547 9.0210 14.0632 0.0005 2.2592 0.7801 0.8122 4.8332 3.1384 59.0167 213.0234 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