Gaussian 09 GINC-KIMIK2068 CBGUSER 000086240 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.03753199999989 0 1 AuxInfo=1/0/N:11,12,13,14,15,1,2,3,4,5,6,7,8,9,10/E:(8,9)(10,11,12)(13,14,15)/rA:17FFFFFFFFFFCCCCCHH/rB:;;;;;;;;;s1;s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22344.inp" -scrdir="/scratch/" chk=000086240.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 000086240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 13 11 12 13 13 14 14 14 15 15 15 12 13 16 14 17 15 1.3677 1.3619 1.3576 1.3622 1.3504 1.3492 1.3514 1.3483 1.3499 1.3521 1.5246 1.5228 1.0953 1.5124 1.0924 1.5085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 4 4 11 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 16 13 16 16 11 14 17 14 17 17 4 11 15 11 15 15 6 7 12 7 12 12 9 10 13 10 13 13 107.9494 106.6755 106.6679 115.0955 110.3673 109.6729 108.8019 107.8127 107.7599 112.7713 111.4662 108.0481 106.364 109.5254 108.8691 107.8614 107.9275 115.8695 107.947 107.554 111.1472 107.7665 111.7276 110.5289 108.0103 107.3409 112.0422 107.6683 111.219 110.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1 1 1 13 13 13 16 16 16 1 1 1 12 12 12 16 16 16 2 2 2 11 11 11 17 17 17 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 14 17 2 14 17 2 14 17 3 4 15 3 4 15 3 4 15 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 -60.8995 58.6638 -179.5929 58.0991 177.6624 -60.5943 -177.1226 -57.5593 64.184 56.1176 -59.2448 179.7123 -63.5872 -178.9495 60.0076 171.2727 55.9103 -65.1326 -56.4435 -177.0942 62.9075 -176.5772 62.7721 -57.2262 59.7668 -60.884 179.1177 -56.5066 64.4926 -176.0691 58.5494 179.5487 -61.0131 179.5569 -59.4439 59.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 24192 LenC2= 3980 LenP2D= 13816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.62D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00442 0.00511 0.00670 0.04099 0.04383 0.05108 0.05246 0.05660 0.07451 0.07913 0.08338 0.09007 0.09127 0.09638 0.10037 0.13495 0.16995 0.17492 0.19379 0.21730 0.23787 0.24090 0.24827 0.25049 0.25136 0.25390 0.27159 0.27756 0.30395 0.30821 0.32672 0.34168 0.34377 0.35813 0.40205 0.47371 0.52058 0.53086 0.53588 0.53733 0.54887 0.55065 0.55339 0.61831 RFO step: Lambda=-6.15152040D-07. 1 2 3 0.00160646 0.00000147 0.00000000 0.00000118 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.72219 2.71599 2.66205 2.69157 2.65578 2.68765 2.62891 2.61830 2.65941 2.67337 2.90677 2.93301 2.08970 2.92340 2.08890 2.96155 1.91792 1.85669 1.88090 2.01451 1.90802 1.88097 1.93839 1.88472 1.88857 1.96439 1.92175 1.86287 1.87470 1.95879 1.88650 1.87132 1.85711 2.00833 1.87027 1.88281 1.92218 1.88657 1.90018 1.99747 1.89254 1.89616 1.95561 1.87262 1.93806 1.90656 -1.07409 1.04146 3.11754 1.02495 3.14050 -1.06661 -3.13499 -1.01944 1.05664 0.95198 -1.10258 3.11895 -1.18016 3.04847 0.98681 2.96530 0.91074 -1.15092 -1.20735 3.02998 0.91711 2.92992 0.88407 -1.22880 0.81977 -1.22608 2.94423 -1.16800 0.95125 3.01314 0.84100 2.96025 -1.26104 2.91062 -1.25331 0.80858 -0.00005 -0.00004 0.00008 0.00007 0.00025 -0.00016 0.00024 0.00018 -0.00013 0.00034 0.00000 0.00007 0.00000 0.00009 0.00001 0.00009 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00007 0.00003 -0.00003 0.00004 0.00006 -0.00004 0.00000 -0.00002 -0.00003 0.00011 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00031 -0.00018 -0.00007 -0.00014 0.00014 -0.00053 0.00016 0.00011 -0.00039 0.00030 0.00015 0.00052 0.00006 0.00028 0.00006 0.00027 0.00036 -0.00005 0.00025 -0.00020 -0.00011 -0.00022 0.00022 0.00009 0.00025 -0.00020 -0.00021 -0.00014 0.00019 -0.00007 0.00005 0.00002 -0.00003 -0.00012 0.00020 0.00004 -0.00020 0.00017 0.00001 -0.00019 0.00013 0.00002 -0.00014 0.00014 0.00018 -0.00032 -0.00039 -0.00026 -0.00071 -0.00032 -0.00019 -0.00064 -0.00084 -0.00071 -0.00116 -0.00034 -0.00054 -0.00044 -0.00063 -0.00083 -0.00073 -0.00018 -0.00038 -0.00028 0.00048 0.00035 0.00024 0.00027 0.00014 0.00004 0.00074 0.00061 0.00051 0.00019 0.00039 0.00047 0.00041 0.00061 0.00070 0.00034 0.00054 0.00062 -0.00003 -0.00001 0.00007 0.00009 0.00038 -0.00022 0.00021 0.00015 -0.00032 0.00061 -0.00019 -0.00005 -0.00006 0.00017 -0.00002 0.00014 0.00012 0.00004 0.00004 -0.00016 -0.00001 -0.00001 0.00007 0.00001 -0.00010 0.00020 -0.00021 0.00003 -0.00013 -0.00005 0.00005 -0.00009 0.00008 0.00013 -0.00024 -0.00045 0.00005 -0.00003 0.00047 0.00017 -0.00006 -0.00023 0.00013 -0.00019 0.00046 -0.00013 -0.00129 -0.00109 -0.00107 -0.00126 -0.00106 -0.00104 -0.00140 -0.00120 -0.00118 -0.00058 -0.00033 -0.00044 -0.00066 -0.00042 -0.00053 -0.00052 -0.00028 -0.00039 -0.00061 -0.00063 -0.00104 -0.00084 -0.00085 -0.00127 -0.00071 -0.00073 -0.00115 -0.00159 -0.00125 -0.00129 -0.00168 -0.00134 -0.00138 -0.00166 -0.00133 -0.00136 -0.00034 -0.00019 0.00000 -0.00005 0.00053 -0.00074 0.00037 0.00026 -0.00071 0.00092 -0.00004 0.00048 -0.00001 0.00045 0.00004 0.00040 0.00048 -0.00001 0.00029 -0.00036 -0.00012 -0.00023 0.00029 0.00010 0.00015 0.00001 -0.00043 -0.00012 0.00006 -0.00013 0.00010 -0.00007 0.00005 0.00000 -0.00004 -0.00041 -0.00015 0.00014 0.00048 -0.00002 0.00007 -0.00021 -0.00001 -0.00005 0.00063 -0.00045 -0.00168 -0.00135 -0.00178 -0.00158 -0.00125 -0.00168 -0.00224 -0.00191 -0.00234 -0.00092 -0.00087 -0.00088 -0.00129 -0.00125 -0.00126 -0.00071 -0.00066 -0.00067 -0.00014 -0.00028 -0.00080 -0.00057 -0.00072 -0.00123 0.00003 -0.00012 -0.00063 -0.00140 -0.00087 -0.00082 -0.00126 -0.00073 -0.00068 -0.00132 -0.00078 -0.00074 2.72185 2.71581 2.66205 2.69152 2.65631 2.68691 2.62928 2.61856 2.65870 2.67428 2.90673 2.93349 2.08969 2.92385 2.08895 2.96195 1.91840 1.85667 1.88118 2.01415 1.90789 1.88074 1.93868 1.88481 1.88872 1.96440 1.92133 1.86276 1.87476 1.95867 1.88660 1.87125 1.85716 2.00833 1.87022 1.88240 1.92203 1.88671 1.90066 1.99745 1.89261 1.89594 1.95560 1.87257 1.93870 1.90611 -1.07577 1.04012 3.11576 1.02336 3.13925 -1.06829 -3.13723 -1.02135 1.05430 0.95106 -1.10345 3.11807 -1.18145 3.04723 0.98556 2.96459 0.91008 -1.15159 -1.20749 3.02970 0.91631 2.92935 0.88335 -1.23004 0.81980 -1.22620 2.94360 -1.16941 0.95038 3.01232 0.83974 2.95953 -1.26172 2.90930 -1.25410 0.80784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000069 0.005603 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.977743e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 13 11 12 13 13 14 14 14 15 15 15 12 13 16 14 17 15 1.4405 1.4372 1.4087 1.4243 1.4054 1.4222 1.3912 1.3855 1.4073 1.4147 1.5382 1.5521 1.1058 1.547 1.1054 1.5672 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 4 4 11 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 16 13 16 16 11 14 17 14 17 17 4 11 15 11 15 15 6 7 12 7 12 12 9 10 13 10 13 13 109.8885 106.3804 107.7675 115.4229 109.3213 107.7718 111.0615 107.9864 108.207 112.5512 110.1084 106.7347 107.4122 112.2306 108.0883 107.2188 106.4047 115.0687 107.1584 107.8772 110.1331 108.0925 108.8725 114.4465 108.4347 108.6417 112.0484 107.2931 111.0428 109.2377 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 1 13 13 13 16 16 16 1 1 1 12 12 12 16 16 16 2 2 2 11 11 11 17 17 17 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 14 17 2 14 17 2 14 17 3 4 15 3 4 15 3 4 15 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 -61.5407 59.6714 178.6218 58.7251 179.9373 -61.1124 -179.6217 -58.4095 60.5408 54.5443 -63.1729 178.7026 -67.6181 174.6647 56.5402 169.8989 52.1817 -65.9428 -69.1762 173.6053 52.5467 167.8719 50.6535 -70.4052 46.9691 -70.2493 168.692 -66.9217 54.5023 172.6402 48.186 169.6101 -72.2521 166.7663 -71.8096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.03753199999989 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146 147 148 149 150 151 152 153 154 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S 1.13096 0.86131 1.02481 0.92257 1.37587 1.13350 1.42646 0.46425 0.32679 0.47145 1.13095 0.86132 1.02442 0.91914 1.42234 1.41541 1.10110 0.48913 0.46591 0.30650 1.13098 0.86123 1.03068 0.90720 1.42858 1.37432 1.12993 0.47471 0.46382 0.30168 1.13098 0.86124 1.02963 0.90886 1.34981 1.25657 1.32650 0.42903 0.38974 0.43675 1.13098 0.86124 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0.2609 -0.6645 0.5664 -8.0312 5.7750 -0.7064 -0.1192 -1.3310 2.3875 -1.6018 -3.4397 2.3771 -0.2280 -2147.5949 -538.1124 -371.2390 -12.3433 -1.5203 -1.7959 -5.7876 -0.1580 2.8932 -449.2568 -420.6043 -153.1812 -1.7834 -0.6402 -3.9085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.03753199999989 AuxInfo=1/0/N:11,12,13,14,15,1,2,3,4,5,6,7,8,9,10/E:(8,9)(10,11,12)(13,14,15)/rA:17FFFFFFFFFFCCCCCHH/rB:;;;;;;;;;s1;s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.894482 0.000000 2.779602 2.867105 0.000000 2.779940 4.346718 2.283403 0.000000 4.308743 2.907002 5.470731 6.149476 0.000000 3.341286 3.652805 5.215997 5.016854 2.275347 0.000000 2.841652 2.820292 4.856554 5.388608 2.260697 2.277497 0.000000 4.840402 4.827154 2.910013 2.715559 6.730737 6.197784 6.809425 0.000000 4.397705 3.170519 2.788398 3.639612 4.886655 4.993385 5.463124 2.265702 0.000000 4.242121 4.346093 3.637194 2.910373 5.280275 4.415001 5.646521 2.274677 2.272759 0.000000 1.440523 2.453705 2.459226 2.397175 3.780494 2.854671 3.126271 3.830841 3.162643 2.899709 0.000000 2.439005 1.437242 3.128564 3.805631 2.421766 2.416474 2.471801 4.511230 3.008817 3.417303 1.538195 0.000000 2.396899 3.035726 1.408698 1.424316 5.024757 4.324439 4.554516 2.450723 2.453648 2.432776 1.552084 2.612434 0.000000 2.965481 2.414954 4.530176 4.958892 1.405376 1.422244 1.391159 5.973275 4.469133 4.565784 2.566013 1.546997 3.979861 0.000000 3.837284 3.662190 2.410684 2.396990 5.360699 4.853843 5.514527 1.385543 1.407297 1.414684 2.631781 3.169296 1.567185 4.608237 0.000000 2.066435 3.397975 3.373709 2.558272 4.009973 2.499939 3.497193 4.071051 3.640578 2.630918 1.105822 2.171282 2.163225 2.793738 2.902816 0.000000 3.394650 2.068906 3.550737 4.124710 2.544256 2.715888 3.363360 4.213229 2.442384 2.885471 2.181073 1.105399 2.883819 2.144735 2.850309 2.513591 0.000000 0.9678746 0.3673584 0.3429229 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 24192 LenC2= 3945 LenP2D= 13636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.90D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1188.78371802109 -1188.77117054407 0.012547477026 -1188.99278441262 -0.221613868554 -1188.99461362833 -0.001829215707 -1188.99710487867 -0.002491250346 -1188.99721718546 -0.000112306781 -1188.99721938590 -0.000002200446 -1188.99736411798 -0.000144732078 -1188.99736429513 -0.000000177154 -1188.99736436335 -0.000000068216 -1188.99736439300 -0.000000029654 -1188.99736439578 -0.000000002779 -1188.99736439587 -0.000000000090 -1188.99736439591 -0.000000000036 -1188.99736440 14 1.185940576287e+03 -5.383264106231e+03 1.727816396708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46319117e-01 8.09591871e-01 -7.10048548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 1 1 0.013177055 -0.054254262 0.007542241 0.001583905 -0.011674344 0.059152949 -0.004605179 -0.011592717 0.047928051 -0.024493159 -0.030528981 -0.031064302 0.024274113 0.031381619 0.025817612 -0.000324174 0.015947547 -0.052112975 0.023688611 -0.042136518 0.004612390 -0.039051533 -0.007401853 0.015663871 0.021682806 0.035978673 0.029244544 0.002736188 0.013411072 -0.049187899 0.001954770 0.035499851 -0.020039488 -0.013090418 0.020463972 -0.032891042 0.022257401 0.009073100 -0.004351576 -0.019746509 -0.009329287 0.013021547 -0.005129195 -0.009713470 0.000454787 -0.003388180 0.007146674 -0.007647573 -0.001526503 0.007728925 -0.006143137 0.059152949 0.024775271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.03265570026 -1189.03269665333 -0.000040953070 -1189.03269411903 0.000002534302 -1189.03269809857 -0.000003979542 -1189.03269811332 -0.000000014742 -1189.03269812077 -0.000000007459 -1189.03269812096 -0.000000000187 -1189.03269812099 -0.000000000033 -1189.03269812 8 1.184234252512e+03 -5.299876744974e+03 1.687435333904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.367602 -24.366998 -24.366153 -24.347824 -24.345418 -24.344379 -24.344374 -24.342754 -24.318695 -24.316753 -10.218247 -10.198915 -10.156491 -10.074738 -10.074297 -1.258987 -1.235447 -1.205014 -1.180787 -1.178160 -1.158747 -1.156107 -1.151096 -1.149390 -1.138468 -0.825502 -0.773968 -0.712577 -0.652904 -0.628257 -0.589367 -0.586716 -0.585953 -0.567709 -0.563416 -0.562012 -0.536188 -0.525929 -0.517040 -0.493977 -0.475236 -0.451326 -0.447978 -0.443464 -0.429653 -0.428890 -0.426517 -0.422368 -0.413405 -0.411575 -0.405774 -0.401665 -0.399576 -0.397022 -0.390437 -0.386088 -0.381137 -0.376966 -0.355217 -0.351004 -0.343595 -0.081716 -0.071360 -0.057340 -0.023909 -0.006406 0.005073 0.006789 0.042388 0.045053 0.057285 0.082898 0.090753 0.104244 0.128812 0.157745 0.164877 0.205698 0.220092 0.240405 0.263694 0.270828 0.276626 0.288135 0.307884 0.322886 0.324696 0.345914 0.367769 0.405316 0.416372 0.442064 0.492336 0.644984 0.677817 0.689045 0.707554 0.718446 0.731374 0.736861 0.754334 0.778072 0.783247 0.818907 0.829210 0.850699 0.862522 0.872292 0.898190 0.909205 0.924860 0.946930 0.962794 0.973306 0.993352 0.999252 1.015487 1.029380 1.037588 1.053867 1.068884 1.083996 1.097810 1.117495 1.121712 1.170661 1.189759 1.248865 1.290636 1.779314 1.796075 1.813144 1.831738 1.882053 1.914583 1.934506 2.027797 2.070609 2.119656 22.140452 22.249157 22.360208 22.426801 22.493756 52.865455 52.868133 52.877787 52.887496 52.917952 52.926082 52.956407 52.965428 52.986549 53.006797 37.166586 37.166394 37.166066 37.166843 37.166192 37.166485 37.166503 37.166741 37.168035 37.168006 15.964456 15.965011 15.960838 15.957669 15.957594 3.255945 3.278608 3.433276 3.851688 3.849949 3.837776 3.851161 3.849780 3.641923 3.741444 2.047869 2.301619 2.431423 2.888340 2.538182 2.409238 2.609508 2.403468 2.514141 2.127181 2.739597 2.673737 2.347952 2.412965 2.464619 2.484760 3.097682 3.139707 3.078415 3.137691 3.137065 3.259424 3.300731 3.150774 3.196603 3.474919 3.346310 3.361181 3.370809 3.435057 3.406260 3.411676 3.247735 3.051619 2.950867 3.103034 3.018553 3.203793 3.228020 3.491480 3.805988 4.011787 3.397529 3.058422 3.418440 3.264141 2.435139 2.547654 2.572831 2.663604 2.564998 2.950879 1.793181 1.666043 2.101922 1.922616 1.871140 2.109091 1.935556 1.945025 2.005893 2.118584 2.087447 1.703382 1.877255 1.954291 1.949438 2.397282 2.869778 3.130939 3.209776 3.351962 3.070627 3.254588 3.193950 3.208096 3.230172 3.153616 3.375372 3.283231 3.332303 3.112979 3.327055 3.311308 3.223465 3.435025 3.246859 3.457191 3.253616 3.401041 3.359650 3.299070 3.408021 3.377586 3.478902 3.464334 3.460054 3.454079 3.547788 3.545668 3.455890 3.536028 3.489387 3.183841 6.276940 6.259214 6.348459 6.355775 6.440835 6.327884 6.411816 6.521836 6.479144 6.456478 57.405309 57.393305 57.394890 57.393954 57.377104 135.439724 135.440484 135.440277 135.437374 135.436067 135.433447 135.433562 135.430927 135.435055 135.433106 1.184234252512D+03 PT706.200S 2017-06-13T20:43:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F F F F F C C C C C H H -0.137966 -0.136231 -0.103140 -0.119112 -0.119210 -0.133872 -0.110759 -0.101217 -0.122817 -0.122217 -0.113087 -0.141325 0.199961 0.366483 0.339877 0.283263 0.271367 0.00000 -24.34438 -24.34437 -24.34275 -24.31869 -24.31675 -10.21825 -10.19892 -10.15649 -10.07474 -10.07430 -1.25899 -1.23545 -1.20501 -1.18079 -1.17816 -1.15875 -1.15611 -1.15110 -1.14939 -1.13847 -0.82550 -0.77397 -0.71258 -0.65290 -0.62826 -0.58937 -0.58672 -0.58595 -0.56771 -0.56342 -0.56201 -0.53619 -0.52593 -0.51704 -0.49398 -0.47524 -0.45133 -0.44798 -0.44346 -0.42965 -0.42889 -0.42652 -0.42237 -0.41341 -0.41157 -0.40577 -0.40167 -0.39958 -0.39702 -0.39044 -0.38609 -0.38114 -0.37697 -0.35522 -0.35100 -0.34360 -0.08172 -0.07136 -0.05734 -0.02391 -0.00641 0.00507 0.00679 0.04239 0.04505 0.05729 0.08290 0.09075 0.10424 0.12881 0.15775 0.16488 0.20570 0.22009 0.24041 0.26369 0.27083 0.27663 0.28814 0.30788 0.32289 0.32470 0.34591 0.36777 0.40532 0.41637 0.44206 0.49234 0.64498 0.67782 0.68904 0.70755 0.71845 0.73137 0.73686 0.75433 0.77807 0.78325 0.81891 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S 1.13103 0.86128 1.02820 0.93200 1.37424 1.10193 1.42555 0.47958 0.34860 0.48152 1.13103 0.86128 1.02841 0.92932 1.41951 1.41767 1.06525 0.49755 0.47975 0.33122 1.13104 0.86120 1.03372 0.91671 1.42033 1.36458 1.11870 0.48023 0.46423 0.32912 1.13104 0.86121 1.03220 0.91951 1.34061 1.27788 1.28389 0.44166 0.42206 0.43300 1.13104 0.86121 1.03420 0.90909 1.32984 1.20936 1.36772 0.44057 0.38509 0.46987 1.13104 0.86122 1.03221 0.91283 1.41338 1.40667 1.08471 0.50050 0.50160 0.31900 1.13105 0.86119 1.03619 0.90560 1.33090 1.18562 1.39021 0.43577 0.36020 0.47771 1.13105 0.86117 1.03683 0.90767 1.08243 1.41649 1.40712 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6796 1.9448 -1.6401 2.6332 -89.9296 -85.6754 -84.4141 -0.1399 -0.4210 0.4052 -3.2566 0.9976 2.2589 -0.1399 -0.4210 0.4052 -9.6703 5.0774 -1.0978 -0.2265 -1.7546 3.9367 -2.4353 -3.4352 2.2932 0.1536 -2213.3839 -588.1586 -404.0189 -16.2384 12.2998 -4.1282 -8.0764 16.8686 -0.4047 -471.2310 -435.5945 -167.3161 -2.5073 3.2164 -2.3013 0 -1189.0326981 9.153E-9 1.272E-4 -2.4211724,0.7417255,1.6794469,-0.1039797,-0.3130185,0.3012895 C01 [X(C5H2F10)] -0.2673746 0.7651279 -0.6452664 @ -0.000053346 0.000034735 -0.000022393 0.000006191 0.000037685 -0.000038506 -0.000010116 -0.000024591 0.000079477 -0.000044853 -0.000049340 -0.000033527 0.000163066 0.000170155 0.000097461 0.000024869 -0.000010973 0.000153496 0.000165974 -0.000163564 0.000071406 -0.000180663 -0.000017199 0.000008711 -0.000082869 -0.000046971 -0.000106448 0.000066228 0.000139092 -0.000308055 0.000137947 -0.000047159 -0.000014145 -0.000091026 -0.000046182 0.000083996 0.000026433 -0.000000412 -0.000056685 -0.000274788 0.000003442 -0.000366573 0.000157378 0.000011758 0.000454611 -0.000010937 0.000002807 0.000006369 0.000000511 0.000006716 -0.000009195 250.03753199999989 AuxInfo=1/0/N:11,12,13,14,15,1,2,3,4,5,6,7,8,9,10/E:(8,9)(10,11,12)(13,14,15)/rA:17FFFFFFFFFFCCCCCHH/rB:;;;;;;;;;s1;s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000086240 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H2F10)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.03753199999989 0 1 AuxInfo=1/0/N:11,12,13,14,15,1,2,3,4,5,6,7,8,9,10/E:(8,9)(10,11,12)(13,14,15)/rA:17FFFFFFFFFFCCCCCHH/rB:;;;;;;;;;s1;s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22819.inp" -scrdir="/scratch/" chk=000086240-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 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 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| 0.000468 0.000131 0.016758 0.006557 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.557033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.1744571089 154 368 154 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.03753199999989 AuxInfo=1/0/N:11,12,13,14,15,1,2,3,4,5,6,7,8,9,10/E:(8,9)(10,11,12)(13,14,15)/rA:17FFFFFFFFFFCCCCCHH/rB:;;;;;;;;;s1;s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.894482 0.000000 2.779602 2.867104 0.000000 2.779940 4.346717 2.283403 0.000000 4.308742 2.907003 5.470731 6.149475 0.000000 3.341287 3.652805 5.215997 5.016854 2.275346 0.000000 2.841651 2.820292 4.856553 5.388608 2.260696 2.277497 0.000000 4.840403 4.827153 2.910013 2.715560 6.730737 6.197785 6.809424 0.000000 4.397706 3.170519 2.788399 3.639612 4.886654 4.993385 5.463123 2.265702 0.000000 4.242122 4.346093 3.637194 2.910373 5.280275 4.415001 5.646520 2.274677 2.272759 0.000000 1.440524 2.453705 2.459226 2.397174 3.780494 2.854671 3.126271 3.830841 3.162643 2.899709 0.000000 2.439005 1.437242 3.128563 3.805631 2.421766 2.416475 2.471800 4.511230 3.008817 3.417303 1.538195 0.000000 2.396900 3.035726 1.408698 1.424316 5.024757 4.324440 4.554516 2.450723 2.453648 2.432776 1.552083 2.612434 0.000000 2.965481 2.414954 4.530176 4.958892 1.405376 1.422243 1.391158 5.973275 4.469133 4.565784 2.566013 1.546997 3.979861 0.000000 3.837285 3.662190 2.410684 2.396991 5.360699 4.853843 5.514527 1.385543 1.407298 1.414684 2.631781 3.169296 1.567184 4.608238 0.000000 2.066435 3.397975 3.373709 2.558272 4.009972 2.499939 3.497192 4.071052 3.640578 2.630919 1.105822 2.171282 2.163225 2.793737 2.902816 0.000000 3.394651 2.068906 3.550738 4.124710 2.544255 2.715888 3.363360 4.213229 2.442383 2.885471 2.181074 1.105399 2.883819 2.144735 2.850309 2.513591 0.000000 C5H2F10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.03753199999989 AuxInfo=1/0/N:11,12,13,14,15,1,2,3,4,5,6,7,8,9,10/E:(8,9)(10,11,12)(13,14,15)/rA:17FFFFFFFFFFCCCCCHH/rB:;;;;;;;;;s1;s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.9678745 0.3673585 0.3429229 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= 4465 NPrTT= 24192 LenC2= 3945 LenP2D= 13636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.90D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1188.77444759565 -1188.68862473153 0.085822864121 -1189.02443521334 -0.335810481806 -1189.02868564794 -0.004250434609 -1189.03254340299 -0.003857755044 -1189.03274524397 -0.000201840982 -1189.03274988734 -0.000004643371 -1189.03269844833 0.000051439014 -1189.03269841447 0.000000033857 -1189.03269881706 -0.000000402588 -1189.03269884818 -0.000000031117 -1189.03269885448 -0.000000006306 -1189.03269885541 -0.000000000930 -1189.03269885544 -0.000000000028 -1189.03269885542 0.000000000017 -1189.03269886 15 1.184234205388e+03 -5.299876651826e+03 1.687435290474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 402653184 MDV= 331333277 LenX= 331333277 LenY= 331309120 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= 11935 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095358. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.05D-14 1.85D-09 XBig12= 5.72D+01 1.64D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.05D-14 1.85D-09 XBig12= 2.19D+01 7.51D-01. 51 vectors produced by pass 2 Test12= 1.05D-14 1.85D-09 XBig12= 1.53D-01 4.56D-02. 51 vectors produced by pass 3 Test12= 1.05D-14 1.85D-09 XBig12= 2.74D-04 2.85D-03. 50 vectors produced by pass 4 Test12= 1.05D-14 1.85D-09 XBig12= 9.33D-08 3.26D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.85D-09 XBig12= 1.58D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.85D-09 XBig12= 6.75D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.529 1.759 55.313 -1.263 -0.514 56.179 87.697 3.798 92.823 -4.514 -0.186 106.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.200S 2017-06-13T20:46:25.000+02:00 -24.36761 -24.36700 -24.36615 -24.34783 -24.34542 -24.34438 -24.34437 -24.34275 -24.31869 -24.31675 -10.21825 -10.19892 -10.15649 -10.07474 -10.07430 -1.25899 -1.23545 -1.20501 -1.18079 -1.17816 -1.15875 -1.15611 -1.15110 -1.14939 -1.13847 -0.82550 -0.77397 -0.71258 -0.65290 -0.62826 -0.58937 -0.58672 -0.58595 -0.56771 -0.56342 -0.56201 -0.53619 -0.52593 -0.51704 -0.49398 -0.47524 -0.45133 -0.44798 -0.44347 -0.42965 -0.42889 -0.42652 -0.42237 -0.41341 -0.41157 -0.40577 -0.40167 -0.39958 -0.39702 -0.39044 -0.38609 -0.38114 -0.37697 -0.35522 -0.35100 -0.34360 -0.08172 -0.07136 -0.05734 -0.02391 -0.00641 0.00507 0.00679 0.04239 0.04505 0.05728 0.08290 0.09075 0.10424 0.12881 0.15774 0.16487 0.20570 0.22009 0.24040 0.26368 0.27083 0.27661 0.28812 0.30786 0.32288 0.32469 0.34591 0.36777 0.40531 0.41636 0.44207 0.49232 0.64498 0.67782 0.68905 0.70756 0.71844 0.73137 0.73686 0.75433 0.77807 0.78324 0.81890 0.82921 0.85070 0.86251 0.87229 0.89819 0.90921 0.92486 0.94693 0.96280 0.97331 0.99335 0.99925 1.01549 1.02938 1.03758 1.05387 1.06888 1.08399 1.09781 1.11750 1.12171 1.17065 1.18976 1.24888 1.29064 1.77931 1.79607 1.81314 1.83173 1.88205 1.91458 1.93450 2.02780 2.07060 2.11964 22.14045 22.24915 22.36021 22.42680 22.49376 52.86545 52.86813 52.87779 52.88749 52.91795 52.92608 52.95641 52.96543 52.98655 53.00680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F F F F F C C C C C H H -0.163916 -0.160965 -0.119878 -0.143064 -0.137988 -0.163159 -0.114409 -0.108649 -0.137015 -0.153072 -0.069466 -0.106118 0.244803 0.400724 0.371197 0.286126 0.274851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F F F F C C C C C -0.163916 -0.160965 -0.119878 -0.143064 -0.137988 -0.163159 -0.114409 -0.108649 -0.137015 -0.153072 0.216660 0.168732 0.244803 0.400724 0.371197 0.00000 2.57504008e-01 -7.45872547e-01 -6.71302970e-01 6.35289494e+01 1.75915955e+00 5.53126955e+01 -1.26279271e+00 -5.13954736e-01 5.61793586e+01 -5.8781 -2.2281 -0.0002 0.0010 0.0011 5.5025 26.1124 36.2852 63.8003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9465 36.2573 63.7915 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