Gaussian 09 GINC-KIMIK2075 CBGUSER 000035360 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.97610959999992 0 1 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14280.inp" -scrdir="/scratch/" chk=000035360.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 19 19 19 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 0 0 0 0 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 (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 6 6 7 8 8 10 11 11 12 7 10 9 9 9 7 8 9 11 10 13 12 12 14 15 1.7259 1.7211 1.3647 1.3647 1.3636 1.3949 1.3949 1.4946 1.3948 1.3949 1.0873 1.3948 1.3949 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 6 6 6 10 3 3 3 4 4 5 2 2 8 7 7 12 10 10 11 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 6 11 11 10 13 13 4 5 6 5 6 6 8 12 12 12 14 14 11 15 15 119.9997 121.6677 118.3325 121.285 118.7173 119.9977 119.9965 120.5594 119.4441 105.2441 105.6901 113.5018 105.6992 113.4751 112.502 120.0252 119.9704 120.0044 120.0084 120.8944 119.0972 119.9934 120.806 119.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 6 6 6 6 13 13 2 2 8 8 7 7 14 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 1 11 1 11 10 13 10 13 3 4 5 3 4 5 12 14 12 14 2 12 2 12 11 15 11 15 10 15 10 15 179.9732 0.0047 -0.1175 179.914 -0.0095 179.9886 -179.9218 0.0763 -179.9138 -59.8184 60.1301 -0.0031 120.0923 -119.9591 -179.9598 0.0125 0.0095 179.9818 -179.971 0.0 0.0309 -179.9981 179.9853 -0.0236 0.0142 -179.9946 -0.019 179.9897 -179.9918 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3741 NPrTT= 18787 LenC2= 3357 LenP2D= 11429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.71D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01622 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.10743 0.11206 0.14926 0.16001 0.16035 0.16770 0.22401 0.24027 0.24997 0.25000 0.25000 0.25011 0.25339 0.27540 0.32262 0.33151 0.35026 0.35148 0.35172 0.37383 0.42656 0.42774 0.45902 0.46487 0.47030 0.48584 0.51304 0.52114 0.53885 RFO step: Lambda=-1.74497164D-05 EMin= 8.36669950D-03 1 2 3 0.00146476 0.00000130 0.00000000 0.00000105 0.00000018 0.00000018 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 3.42376 3.42708 2.67547 2.67822 2.67857 2.68071 2.67297 2.85446 2.66263 2.65607 2.06565 2.66187 2.66583 2.06650 2.06655 2.08022 2.13224 2.07072 2.12584 2.05207 2.10528 2.08656 2.08891 2.10771 1.85135 1.85091 1.95203 1.85941 1.97038 1.97078 2.07738 2.08401 2.12180 2.09752 2.08803 2.09763 2.07498 2.10759 2.10062 3.14107 -0.00036 0.00016 -3.14127 0.00042 -3.14148 3.14136 -0.00055 -3.14132 -1.05489 1.05572 0.00095 2.08738 -2.08520 -3.14131 0.00025 0.00013 -3.14150 3.14139 -0.00026 0.00012 -3.14153 3.14155 0.00005 0.00002 -3.14149 0.00005 3.14155 -3.14151 -0.00001 -0.00040 0.00013 -0.00048 -0.00125 -0.00133 -0.00058 0.00097 -0.00020 -0.00011 -0.00027 -0.00043 -0.00050 0.00029 -0.00022 -0.00020 -0.00048 0.00006 0.00041 -0.00044 -0.00009 0.00053 -0.00006 0.00018 -0.00013 -0.00010 -0.00003 0.00047 -0.00017 -0.00004 -0.00015 -0.00002 -0.00027 0.00029 -0.00020 0.00019 0.00002 -0.00009 -0.00002 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00018 -0.00018 0.00000 0.00017 -0.00019 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 -0.00031 -0.00040 -0.00006 -0.00009 -0.00009 0.00008 0.00003 0.00040 0.00010 0.00014 0.00000 0.00009 -0.00001 0.00002 0.00004 0.00001 -0.00016 0.00014 0.00001 0.00014 -0.00015 0.00018 -0.00001 -0.00017 0.00000 0.00001 0.00031 -0.00012 -0.00010 -0.00011 0.00014 0.00012 -0.00026 0.00011 0.00001 -0.00011 0.00012 -0.00002 -0.00009 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00018 -0.00013 0.00003 0.00018 -0.00013 0.00000 0.00000 -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 -0.00043 0.00133 -0.00073 -0.00205 -0.00219 -0.00123 0.00203 -0.00159 -0.00039 -0.00084 -0.00116 -0.00123 0.00069 -0.00065 -0.00066 -0.00171 0.00082 0.00089 -0.00155 -0.00077 0.00232 -0.00051 0.00100 -0.00049 0.00037 0.00069 0.00108 -0.00099 -0.00036 -0.00076 -0.00036 -0.00128 0.00164 -0.00111 0.00092 0.00019 -0.00064 -0.00016 0.00080 0.00040 0.00025 -0.00018 -0.00033 -0.00034 -0.00009 0.00021 0.00046 0.00003 0.00103 -0.00110 -0.00053 0.00046 -0.00167 -0.00017 -0.00017 -0.00003 -0.00003 0.00019 0.00023 -0.00006 -0.00003 0.00003 -0.00007 -0.00001 -0.00011 -0.00009 0.00001 -0.00009 0.00001 -0.00074 0.00093 -0.00079 -0.00214 -0.00227 -0.00115 0.00205 -0.00119 -0.00029 -0.00070 -0.00116 -0.00114 0.00068 -0.00063 -0.00062 -0.00169 0.00067 0.00103 -0.00154 -0.00063 0.00217 -0.00032 0.00099 -0.00066 0.00037 0.00070 0.00139 -0.00110 -0.00047 -0.00086 -0.00021 -0.00116 0.00138 -0.00101 0.00093 0.00008 -0.00052 -0.00018 0.00070 0.00040 0.00026 -0.00016 -0.00031 -0.00036 -0.00010 0.00019 0.00045 0.00006 0.00121 -0.00123 -0.00050 0.00064 -0.00180 -0.00017 -0.00018 -0.00003 -0.00004 0.00019 0.00024 -0.00006 -0.00002 0.00003 -0.00007 -0.00001 -0.00011 -0.00009 0.00001 -0.00009 0.00001 3.42303 3.42801 2.67467 2.67609 2.67630 2.67955 2.67503 2.85328 2.66234 2.65537 2.06449 2.66073 2.66651 2.06587 2.06593 2.07853 2.13291 2.07175 2.12430 2.05144 2.10745 2.08624 2.08990 2.10704 1.85172 1.85161 1.95341 1.85831 1.96991 1.96992 2.07716 2.08284 2.12318 2.09652 2.08896 2.09771 2.07446 2.10741 2.10132 3.14148 -0.00010 0.00000 -3.14158 0.00007 -3.14158 3.14155 -0.00010 -3.14126 -1.05369 1.05449 0.00044 2.08802 -2.08699 -3.14149 0.00007 0.00009 -3.14154 3.14159 -0.00002 0.00005 -3.14156 3.14159 -0.00002 0.00001 3.14159 -0.00005 3.14156 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001328 0.000327 0.005553 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.830649e-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 6 6 7 8 8 10 11 11 12 7 10 9 9 9 7 8 9 11 10 13 12 12 14 15 1.8118 1.8135 1.4158 1.4173 1.4174 1.4186 1.4145 1.5105 1.409 1.4055 1.0931 1.4086 1.4107 1.0935 1.0936 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 1 1 6 6 6 10 3 3 3 4 4 5 2 2 8 7 7 12 10 10 11 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 6 11 11 10 13 13 4 5 6 5 6 6 8 12 12 12 14 14 11 15 15 119.188 122.1685 118.6435 121.8015 117.575 120.6235 119.5513 119.6859 120.7628 106.0745 106.0492 111.8429 106.5364 112.8943 112.9175 119.0249 119.4048 121.5703 120.1793 119.6352 120.1856 118.8876 120.7559 120.3565 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 6 6 6 6 13 13 2 2 8 8 7 7 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 1 11 1 11 10 13 10 13 3 4 5 3 4 5 12 14 12 14 2 12 2 12 11 15 11 15 10 15 10 179.9701 -0.0207 0.0091 -179.9817 0.0242 -179.9936 179.9865 -0.0313 -179.9846 -60.441 60.4882 0.0543 119.5978 -119.4729 -179.984 0.0141 0.0072 -179.9947 179.9886 -0.0146 0.0066 -179.9967 179.9977 0.0028 0.001 180.0061 0.0027 179.9977 180.0047 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 0 211.97610959999992 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.236375 0.000000 4.444414 5.145891 0.000000 3.083780 6.077107 2.168890 0.000000 3.072656 6.062266 2.174514 2.174599 0.000000 2.724822 4.000422 2.392332 2.391920 2.377723 0.000000 1.725888 4.510807 3.691420 3.026222 3.010463 1.394873 0.000000 4.016166 2.703826 2.700963 3.450609 3.437148 1.394877 2.415991 0.000000 3.082479 5.179603 1.364715 1.364657 1.363642 1.494648 2.523628 2.481642 0.000000 4.515311 1.721115 4.095222 4.639969 4.624208 2.415990 2.789692 1.394918 3.770668 0.000000 2.690218 3.999811 4.806301 4.333505 4.316397 2.415857 1.394751 2.789632 3.798282 2.415842 0.000000 3.992826 2.702970 4.967280 4.996651 4.979180 2.789762 2.416005 2.415997 4.283997 1.394774 1.394893 0.000000 4.885463 2.843027 2.323524 3.675929 3.666276 2.161084 3.405126 1.087344 2.683993 2.149258 3.876939 3.397589 0.000000 2.842190 4.848325 5.792388 5.077775 5.060890 3.407056 2.164354 3.876710 4.684854 3.394924 1.087174 2.145366 4.963969 0.000000 4.836545 2.865979 6.025887 6.054875 6.036994 3.876725 3.395623 3.406470 5.371032 2.163335 2.146370 1.087041 4.301321 2.453912 0.000000 1.0873341 0.4867167 0.3575889 -10.16398 -9.99806 -9.99135 -9.96872 -9.95312 -9.95071 -9.95003 -9.21346 -9.21310 -7.03915 -7.03860 -7.02529 -7.02494 -7.02442 -7.02426 -1.23373 -1.14006 -1.13543 -0.87374 -0.84738 -0.79317 -0.75408 -0.69346 -0.65847 -0.60508 -0.58708 -0.54174 -0.53847 -0.52649 -0.48351 -0.47471 -0.44283 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-0.06839 0.05863 -0.12524 -0.10993 -0.04924 0.01119 -0.05510 0.00037 -0.00704 0.02588 -0.06333 0.00592 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 0.74383 1.22402 0.97473 1.00926 1.09425 0.92016 1.79158 1.79470 1.80228 0.22748 0.22734 0.22721 0.78974 0.82827 0.91880 0.68111 0.74863 0.94064 0.74382 1.22404 0.97448 1.00973 1.09073 0.92337 1.79074 1.79568 1.80236 0.22766 0.22729 0.22746 0.77785 0.84034 0.91730 0.67337 0.77702 0.95527 1.13097 0.86126 1.02895 0.90049 1.41895 1.10614 1.41169 0.49397 0.29745 0.49782 1.13098 0.86126 1.02975 0.90323 1.31546 1.39519 1.22226 0.42442 0.48362 0.37129 1.13098 0.86126 1.02972 0.90301 1.32184 1.39288 1.21868 0.42737 0.48272 0.36868 1.17421 0.81397 0.75538 0.35160 0.89289 0.91914 0.84902 -0.09519 -0.28086 0.22018 1.17432 0.81387 0.74580 0.67460 0.87861 0.89352 0.83757 0.06332 0.00189 0.24733 1.17432 0.81398 0.75088 0.55436 0.90568 0.96836 0.76605 -0.03340 0.21873 0.20898 1.17468 0.81380 0.82074 0.25342 0.89689 0.74381 0.71967 0.10909 0.10234 0.08138 1.17434 0.81399 0.75215 0.60004 0.86813 0.90408 0.83747 -0.02672 -0.02165 0.25137 1.17435 0.81406 0.75646 0.49014 0.90199 0.95977 0.77082 -0.08335 0.17009 0.21829 1.17437 0.81406 0.75763 0.50389 0.95741 0.90869 0.76104 0.15207 -0.05666 0.21323 0.50944 0.19659 0.51283 0.21788 0.51362 0.21835 -3.0631 -1.4575 0.0059 3.3922 -83.9944 -76.9139 -83.2158 3.3992 -0.0086 -0.0148 -2.6197 4.4608 -1.8411 3.3992 -0.0086 -0.0148 38.8649 12.2642 -0.0085 6.9395 -9.8073 -0.0485 18.2526 9.2069 -0.0152 -0.0067 -2061.3345 -1049.7037 -151.2848 197.4201 -0.2701 177.3036 0.0399 0.0284 0.1276 -505.3332 -386.8557 -211.6908 -0.0821 -0.0703 55.5133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.97610959999992 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.423872 0.000000 4.599335 5.210906 0.000000 3.186046 6.212428 2.263683 0.000000 3.187436 6.211759 2.263455 2.271850 0.000000 2.829078 4.102425 2.424359 2.440481 2.440961 0.000000 1.811778 4.613063 3.758096 3.088036 3.088937 1.418570 0.000000 4.132991 2.781708 2.716299 3.514793 3.514358 1.414477 2.443392 0.000000 3.188266 5.290328 1.415796 1.417256 1.417441 1.510517 2.564308 2.516107 0.000000 4.610437 1.813532 4.120991 4.702667 4.702371 2.436665 2.799538 1.405534 3.809596 0.000000 2.762475 4.099748 4.876891 4.406323 4.406939 2.456413 1.409006 2.826207 3.853882 2.427782 0.000000 4.089770 2.789533 5.031940 5.082888 5.083022 2.840784 2.444134 2.456164 4.350954 1.408600 1.410694 0.000000 5.002553 2.917079 2.306731 3.729887 3.729077 2.174179 3.434766 1.093094 2.706159 2.177625 3.919300 3.446509 0.000000 2.864430 4.965902 5.862730 5.134852 5.135663 3.443207 2.169084 3.919717 4.731226 3.423626 1.093545 2.176512 5.012810 0.000000 4.940472 2.929040 6.090721 6.147802 6.147889 3.934348 3.436663 3.446431 5.444452 2.180714 2.178357 1.093569 4.349377 2.513199 0.000000 1.0289357 0.4653231 0.3416588 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= 138 138 138 138 138 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 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= 3741 NPrTT= 18787 LenC2= 3333 LenP2D= 11313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1487.19090482313 -1487.21440237327 -0.023497550134 -1487.37606378029 -0.161661407022 -1487.36825856186 0.007805218423 -1487.38899096623 -0.020732404367 -1487.39169806747 -0.002707101241 -1487.39176303992 -0.000064972448 -1487.39176811837 -0.000005078449 -1487.39176869792 -0.000000579546 -1487.39196957367 -0.000200875751 -1487.39196978611 -0.000000212446 -1487.39196975650 0.000000029610 -1487.39196980056 -0.000000044057 -1487.39196980130 -0.000000000739 -1487.39196980154 -0.000000000240 -1487.39196980151 0.000000000028 -1487.39196980153 -0.000000000021 -1487.39196980 17 1.483263327664e+03 -5.320584872857e+03 1.450946957789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 402653184 MDV= 351025628 LenX= 351025628 LenY= 351005023 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20510622e+00 -5.73438690e-01 2.32764930e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 9 9 9 6 6 6 6 6 6 6 1 1 1 0.029659750 -0.028265432 0.000076178 -0.033269357 0.026763168 -0.000014032 -0.007289236 0.042001949 -0.000514449 0.019485159 -0.014468411 0.038119130 0.020733222 -0.013660623 -0.039035361 0.003005519 0.010401039 0.001256511 -0.016569487 0.006653438 -0.000001871 -0.004294542 0.010345327 0.000057486 -0.018126267 -0.008432982 0.000127310 0.021939732 -0.016536809 -0.000108647 -0.004932886 -0.006559247 -0.000067218 -0.009187673 -0.006830230 0.000054713 0.002315382 0.003683534 0.000035115 0.001550293 -0.004506505 0.000009478 -0.005019608 -0.000588217 0.000005657 0.042001949 0.015975574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.40656310434 -1487.40674666258 -0.000183558241 -1487.40672173253 0.000024930052 -1487.40676057310 -0.000038840575 -1487.40676135635 -0.000000783245 -1487.40697226822 -0.000210911870 -1487.40697242068 -0.000000152465 -1487.40697229468 0.000000126004 -1487.40697248362 -0.000000188940 -1487.40697248807 -0.000000004448 -1487.40697248824 -0.000000000175 -1487.40697248827 -0.000000000030 -1487.40697248826 0.000000000008 -1487.40697249 13 1.482294868026e+03 -5.275314904915e+03 1.428965863975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 402653184 MDV= 351025628 LenX= 351025628 LenY= 351005023 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 -100.733440 -100.731024 -24.319227 -24.312685 -24.312632 -10.170472 -10.010796 -10.003460 -9.982901 -9.964186 -9.962289 -9.960757 -9.212360 -9.209986 -7.038592 -7.035998 -7.024271 -7.023616 -7.021918 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0.20477 1.20187 -1.18922 -0.00083 -0.73014 0.00179 -0.43475 -1.43826 1.74202 -1.92761 0.63877 -1.84827 -0.00505 -0.00028 -0.09463 -0.48980 1.28482 0.06975 -0.00101 -0.08382 0.47908 0.41205 0.00004 1.11087 0.46710 0.01973 0.40111 -0.12342 -1.95202 -0.98301 -0.00055 -0.14934 1.54758 -1.16180 -0.23278 -2.10676 -2.32143 2.79788 0.00057 0.31388 -0.16901 -0.00003 -0.00003 -0.02882 -0.07393 0.06883 -0.06293 -0.22783 -0.18453 -0.05316 0.01152 0.07331 -0.12901 -0.08195 0.03735 0.08898 0.00003 0.02075 0.02476 -0.04825 -0.03700 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00014 0.00004 -0.00043 -0.00019 -0.00007 -0.00010 -0.00033 -0.00010 -0.00041 0.00000 -0.00010 0.00000 0.00005 0.00000 0.00002 0.00018 -0.00019 0.00000 0.02549 0.01966 -0.00710 0.05688 -0.00074 0.08081 -0.05001 -0.06918 -0.00211 0.00000 0.02623 -0.18601 0.00886 -0.00996 -0.00145 -0.00003 -0.05981 0.00011 -0.19243 0.01293 -0.00097 -0.03433 0.07647 0.00006 -0.00002 -0.00001 -0.01776 0.02554 -0.00001 0.00001 0.00000 0.00000 -0.06091 -0.03226 0.01585 0.00004 -0.00899 0.00005 -0.06121 0.05392 0.06046 0.08996 -0.06301 -0.07013 -0.05025 0.00004 -0.06080 0.07004 0.00118 -0.04736 -0.00003 -0.01849 0.15880 0.03278 0.00007 0.07703 0.00178 0.00001 -0.07296 -0.02909 -0.10140 -0.00032 -0.09726 0.00020 0.04602 -0.04237 0.09949 0.09585 0.05323 -0.01665 -0.00002 0.00001 0.01963 0.01770 0.04420 -0.01794 -0.00013 -0.02905 0.00317 -0.09001 0.00007 0.33508 0.08041 -0.00351 -0.07569 0.17250 0.10942 0.28466 0.00089 0.32104 -0.57302 0.21103 0.82143 0.38303 -0.50216 0.84793 0.00005 0.02491 0.00832 0.00000 0.00000 -0.00364 -0.01764 0.00950 -0.00614 0.03286 -0.01242 0.02309 -0.00931 0.00971 0.00663 0.00135 0.00170 0.01642 0.00000 0.00029 -0.00028 0.00618 -0.00196 0.00006 0.00014 -0.00001 -0.00016 -0.00015 0.00037 -0.00073 0.00293 -0.00111 -0.00069 0.00193 0.00184 0.00180 0.00381 0.00051 0.00009 0.00000 0.00017 0.00000 0.00080 0.00035 0.00058 -0.00001 0.00128 -0.01526 0.00173 -0.00713 -0.00093 -0.01115 0.00701 0.00109 0.00423 -0.00002 0.01255 -0.09391 -0.00023 -0.01411 0.02079 -0.00006 -0.02861 0.00006 -0.16608 0.00026 -0.00031 -0.01015 0.07768 0.00006 -0.00002 -0.00002 -0.04407 0.02660 -0.00001 0.00001 -0.00002 0.00000 -0.19150 -0.15332 0.08297 0.00030 -0.05302 0.00056 -0.81771 0.10989 0.38015 0.26557 -0.96785 -0.71552 -0.12698 0.00029 -0.34292 0.64857 0.01105 -0.30634 0.00004 0.57347 2.98289 -0.15066 -0.00065 0.05217 -0.56318 0.00220 -0.48139 -0.29825 0.45775 -0.00590 -0.94730 0.00137 0.59235 -0.68003 0.37936 3.40618 0.70557 0.44782 0.00071 0.00057 0.18018 -0.30662 1.38452 -0.35685 0.00071 0.24978 -0.69755 0.35053 0.00052 -1.36308 -0.30579 0.02236 0.50072 0.62072 -0.83990 -1.53576 -0.00147 -0.20068 1.23506 -0.79109 -2.49475 -1.62435 1.85429 -2.63500 0.00011 -0.09929 -0.20332 0.00003 0.00002 -0.04105 -0.03325 -0.12609 -0.00146 -0.29670 0.03972 -0.07120 0.06330 -0.10731 -0.11254 -0.05553 0.00886 -0.06291 0.00001 -0.00700 0.01974 -0.06232 0.00456 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 0.74385 1.22399 0.97503 1.00958 1.09618 0.92336 1.79122 1.79344 1.80247 0.22790 0.22780 0.22746 0.77991 0.80769 0.91816 0.71682 0.76172 0.95632 0.74384 1.22401 0.97478 1.01009 1.09191 0.92800 1.78993 1.79488 1.80253 0.22815 0.22774 0.22772 0.76196 0.82515 0.91625 0.70431 0.79905 0.97152 1.13103 0.86123 1.03104 0.91062 1.41727 1.08523 1.40820 0.49842 0.31829 0.50254 1.13105 0.86122 1.03238 0.91343 1.31719 1.38876 1.19863 0.43684 0.48928 0.38292 1.13105 0.86122 1.03238 0.91343 1.31772 1.38875 1.19805 0.43722 0.48929 0.38266 1.17427 0.81403 0.75481 0.38773 0.87979 0.90667 0.84413 -0.11339 -0.27733 0.23038 1.17446 0.81390 0.74288 0.71091 0.85173 0.86586 0.82298 0.06214 -0.01480 0.24426 1.17436 0.81400 0.75259 0.56539 0.89482 0.96606 0.75967 -0.03539 0.21200 0.21096 1.17488 0.81376 0.81420 0.34381 0.86800 0.71827 0.69693 0.10381 0.10123 0.07738 1.17447 0.81401 0.74931 0.63723 0.83820 0.87963 0.82631 -0.03420 -0.04014 0.24958 1.17439 0.81409 0.75736 0.50587 0.89167 0.95698 0.76589 -0.08576 0.16737 0.22257 1.17440 0.81409 0.75845 0.52276 0.95376 0.89961 0.75525 0.15157 -0.04715 0.21574 0.50494 0.19799 0.50884 0.22110 0.50905 0.22059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F C C C C C C C H H H 0.017105 -0.021806 -0.163871 -0.151687 -0.151774 0.398896 -0.274325 -0.314465 0.287751 -0.094399 -0.170429 -0.198476 0.297067 0.270057 0.270355 0.00000 -1.24541341e+00 -6.29026470e-01 1.87286998e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1655 -1.5988 0.0048 3.5464 -84.9818 -77.3007 -83.8276 4.1405 -0.0002 -0.0078 -2.9451 4.7360 -1.7909 4.1405 -0.0002 -0.0078 39.4872 11.9900 -0.0254 6.6040 -12.0476 0.0254 18.4913 9.4192 0.0115 0.0300 -2147.8929 -1111.7732 -158.5579 219.8131 0.5432 194.0004 0.2475 0.6606 0.3275 -529.2824 -403.5349 -224.6646 0.0522 0.1720 61.4702 0 -1487.4069725 6.474E-9 5.394E-4 -2.1895854,3.5210684,-1.331483,3.0783453,-0.0001754,-0.0058235 C01 [X(C7H3Cl2F3)] -1.2454134 -0.6290265 0.0018729 @ -0.000240890 0.000340873 0.000003882 -0.000144072 0.000024443 -0.000001186 0.000216377 -0.000471458 0.000025918 -0.000584052 0.000221437 -0.001099388 -0.000654923 0.000185445 0.001156952 0.001628491 -0.001152320 -0.000078090 -0.000467425 0.000636725 0.000003422 -0.000987105 0.000793929 0.000034534 0.000778426 0.000136319 -0.000039078 0.000582674 -0.000538941 -0.000004386 0.000513578 -0.000728239 0.000003299 -0.000545714 0.000598175 -0.000001598 -0.000209726 -0.000402640 -0.000004939 -0.000054070 0.000225208 -0.000001750 0.000168431 0.000131044 0.000002408 211.97610959999992 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035360 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3Cl2F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.97610959999992 0 1 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16516.inp" -scrdir="/scratch/" chk=000035360-Freq.chk nprocshared=8 mem=31GB #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 000035360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 19 19 19 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 0 0 0 0 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 (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| 0.001642 0.000542 0.004633 0.001686 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.115277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.6472114466 142 324 142 53 53 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 0 211.97610959999992 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.423872 0.000000 4.599335 5.210906 0.000000 3.186046 6.212427 2.263683 0.000000 3.187436 6.211758 2.263455 2.271850 0.000000 2.829079 4.102425 2.424359 2.440481 2.440961 0.000000 1.811778 4.613063 3.758096 3.088036 3.088937 1.418570 0.000000 4.132991 2.781708 2.716300 3.514793 3.514358 1.414477 2.443393 0.000000 3.188266 5.290328 1.415796 1.417255 1.417441 1.510517 2.564308 2.516107 0.000000 4.610436 1.813532 4.120992 4.702667 4.702371 2.436665 2.799538 1.405534 3.809596 0.000000 2.762476 4.099747 4.876891 4.406323 4.406939 2.456413 1.409006 2.826206 3.853882 2.427781 0.000000 4.089770 2.789533 5.031940 5.082888 5.083023 2.840784 2.444135 2.456164 4.350955 1.408599 1.410694 0.000000 5.002553 2.917079 2.306731 3.729887 3.729076 2.174178 3.434766 1.093094 2.706159 2.177625 3.919300 3.446509 0.000000 2.864430 4.965902 5.862731 5.134852 5.135663 3.443207 2.169084 3.919717 4.731227 3.423625 1.093545 2.176512 5.012810 0.000000 4.940471 2.929040 6.090721 6.147801 6.147889 3.934348 3.436662 3.446431 5.444452 2.180713 2.178357 1.093569 4.349376 2.513199 0.000000 C7H3Cl2F3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.97610959999992 AuxInfo=1/0/N:12,11,8,10,6,7,9,2,1,3,4,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s1s6;s6;s3s4s5s6;s2s8;s7;s10s11;s8;s11;s12;/rC:;;;;;;;;;;;;;;; 1.0289356 0.4653231 0.3416588 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= 3741 NPrTT= 18787 LenC2= 3333 LenP2D= 11313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1487.20925866482 -1487.20524969042 0.004008974397 -1487.38714253311 -0.181892842686 -1487.37744356143 0.009698971678 -1487.40347365416 -0.026030092728 -1487.40661399745 -0.003140343293 -1487.40671165568 -0.000097658226 -1487.40671972939 -0.000008073709 -1487.40672066670 -0.000000937311 -1487.40700091342 -0.000280246717 -1487.40700117071 -0.000000257288 -1487.40700111889 0.000000051820 -1487.40700120132 -0.000000082436 -1487.40700120467 -0.000000003343 -1487.40700120514 -0.000000000471 -1487.40700120513 0.000000000008 -1487.40700120512 0.000000000012 -1487.40700121 17 1.482294658485e+03 -5.275314316223e+03 1.428965445086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090101. IVT= 81288 IEndB= 81288 NGot= 4160749568 MDV= 4109121500 LenX= 4109121500 LenY= 4109100895 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 4160749272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013632. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.83D-15 2.08D-09 XBig12= 2.74D+02 1.05D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.83D-15 2.08D-09 XBig12= 4.63D+01 1.16D+00. 45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 6.09D-01 2.09D-01. 45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 1.59D-03 6.09D-03. 44 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 4.01D-07 7.29D-05. 11 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 5.87D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 1.75D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.321 13.419 97.061 0.001 -0.001 42.265 261.873 32.484 191.192 -0.004 0.000 65.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.600S Fri May 5 16:14:15 2017 -100.73345 -100.73103 -24.31922 -24.31268 -24.31263 -10.17047 -10.01080 -10.00346 -9.98292 -9.96420 -9.96230 -9.96076 -9.21237 -9.21000 -7.03860 -7.03601 -7.02428 -7.02362 -7.02193 -7.02148 -1.20070 -1.12537 -1.12040 -0.86064 -0.82429 -0.78314 -0.75452 -0.69769 -0.66167 -0.60263 -0.58379 -0.53194 -0.52707 -0.52077 -0.48254 -0.47094 -0.44211 -0.42271 -0.40501 -0.39904 -0.39770 -0.38860 -0.37058 -0.36877 -0.36845 -0.35681 -0.35417 -0.34346 -0.29856 -0.29648 -0.29335 -0.28307 -0.24700 -0.10335 -0.08555 -0.04818 -0.03973 0.01475 0.02174 0.03559 0.09289 0.09843 0.11858 0.12751 0.14591 0.16598 0.20083 0.20535 0.23112 0.23746 0.26800 0.26825 0.29288 0.30775 0.31313 0.32803 0.34237 0.34876 0.35335 0.35893 0.36390 0.37333 0.39817 0.41616 0.42218 0.42604 0.47297 0.49414 0.50756 0.57045 0.57277 0.60439 0.64179 0.65682 0.66750 0.69265 0.71570 0.72629 0.74963 0.76762 0.77664 0.81417 0.83208 0.87286 0.90816 0.93354 0.94644 0.94688 0.97474 1.00616 1.03728 1.07748 1.08019 1.11347 1.12852 1.17558 1.18579 1.28714 1.38875 1.76698 1.84738 2.17451 5.84890 5.85852 5.87680 5.88128 5.88634 5.90092 8.77454 8.82865 22.16694 22.37604 22.47723 22.52810 22.61049 22.62932 22.72963 52.89082 52.92275 53.05012 217.67743 217.73485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F C C C C C C C H H H 0.017083 -0.021798 -0.163846 -0.151699 -0.151787 0.398713 -0.274378 -0.314320 0.287812 -0.094365 -0.170374 -0.198482 0.297044 0.270044 0.270352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F F C C C C C C C 0.017083 -0.021798 -0.163846 -0.151699 -0.151787 0.398713 -0.274378 -0.017276 0.287812 -0.094365 0.099670 0.071870 0.00000 -1.00418106e+00 9.68877909e-01 -3.05454368e-04 1.38321384e+02 1.34193726e+01 9.70610272e+01 5.98344284e-04 -5.86303405e-04 4.22648157e+01 0.0022 0.0029 0.0029 5.0514 7.3183 9.7092 49.5952 91.0100 122.7397 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 49.5637 91.0092 122.7381 141.1704 182.6903 260.5854 277.8427 309.6477 326.3162 335.7004 405.1993 429.7268 481.6763 486.7777 566.8279 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