Gaussian 09 GINC-KIMIK2125 CBGUSER 000067945 EM64L-G09RevD.01 1-Jun-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 210.0760191999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2181.inp" -scrdir="/scratch/" chk=000067945.chk nprocshared=8 mem=31GB #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 000067945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 9 11 13 10 12 14 10 15 16 12 17 18 1.366 1.3659 1.365 1.366 1.3658 1.3649 1.3948 1.395 1.4912 1.395 1.395 1.4914 1.3948 1.0865 1.0866 1.3949 1.0869 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 13 13 12 14 14 10 15 15 9 16 16 12 17 17 11 18 18 2 3 7 3 7 7 5 6 8 6 8 8 120.0028 119.9953 120.0019 119.9942 120.0226 119.9833 119.9956 121.0727 118.9317 120.0108 121.0565 118.9327 120.0057 120.5306 119.4637 119.9909 120.5356 119.4735 105.0975 105.5424 113.6337 105.5518 113.6032 112.6335 105.1036 105.5476 113.6354 105.5579 113.5946 112.625 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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 7 7 15 15 7 7 17 17 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 10 15 10 15 12 17 12 17 1 2 3 1 2 3 9 16 9 16 11 18 11 18 4 5 6 4 5 6 8 16 8 16 8 18 8 18 0.0 179.9891 -179.9553 0.0338 0.0047 -179.9878 179.9601 -0.0325 -0.003 120.0944 -119.9594 -179.9584 -59.861 60.0853 0.0047 -179.9938 -179.9953 0.0062 0.0 179.9939 180.0 -0.0061 -0.0046 120.0957 -119.9627 179.9954 -59.9043 60.0373 -0.0047 179.9939 -179.9941 0.0045 -0.0047 -179.9987 179.9879 -0.0061 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 94 108 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 18 18 18 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= 4278 NPrTT= 22884 LenC2= 3826 LenP2D= 13424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.96D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.00882 0.01617 0.01692 0.02155 0.02156 0.02156 0.02156 0.02156 0.02158 0.02158 0.10535 0.10537 0.10692 0.10774 0.14998 0.16000 0.16000 0.16014 0.22000 0.22987 0.23000 0.24949 0.25000 0.25000 0.25000 0.25000 0.25000 0.25614 0.26913 0.33307 0.35118 0.35181 0.35193 0.35213 0.37847 0.42341 0.42519 0.43810 0.46469 0.46489 0.46807 0.48308 0.51756 0.51783 0.51874 0.51961 0.52091 RFO step: Lambda=-2.99426549D-06. 1 2 0.00102890 0.00000083 0.00000076 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 2.66801 2.68328 2.68359 2.66801 2.68328 2.68358 2.66620 2.67697 2.84630 2.66620 2.67696 2.84629 2.66499 2.06599 2.06599 2.65731 2.06767 2.06767 2.10820 2.10622 2.06877 2.10820 2.10622 2.06877 2.08781 2.09616 2.09922 2.08781 2.09616 2.09921 2.08718 2.10058 2.09543 2.08717 2.10059 2.09542 1.86100 1.86067 1.97172 1.84294 1.95928 1.95949 1.86099 1.86068 1.97172 1.84294 1.95928 1.95949 0.00019 3.14159 -3.14159 -0.00019 -0.00014 3.14157 -3.14155 0.00016 0.00099 2.10616 -2.10391 -3.14079 -1.03562 1.03750 0.00018 3.14158 -3.14154 -0.00014 -0.00013 3.14157 3.14158 0.00010 0.00062 2.10578 -2.10429 -3.14110 -1.03594 1.03718 -0.00020 3.14158 3.14158 0.00018 0.00011 -3.14159 3.14159 -0.00011 -0.00063 0.00010 0.00004 -0.00063 0.00011 0.00004 0.00000 0.00006 -0.00037 0.00000 0.00007 -0.00037 0.00013 -0.00014 -0.00014 -0.00003 -0.00010 -0.00011 -0.00014 0.00010 0.00005 -0.00014 0.00010 0.00005 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00008 -0.00019 0.00011 0.00008 -0.00019 0.00011 -0.00005 -0.00001 0.00029 -0.00004 -0.00008 -0.00013 -0.00005 -0.00001 0.00029 -0.00004 -0.00008 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00001 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00001 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00018 0.00017 0.00002 0.00018 0.00017 -0.00010 -0.00002 -0.00044 -0.00010 -0.00002 -0.00044 -0.00008 -0.00001 -0.00001 -0.00008 -0.00004 -0.00004 0.00018 -0.00010 -0.00008 0.00018 -0.00010 -0.00008 -0.00008 -0.00005 0.00013 -0.00008 -0.00004 0.00013 -0.00010 -0.00003 0.00013 -0.00010 -0.00003 0.00013 0.00003 0.00002 -0.00008 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00008 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00117 0.00031 0.00019 -0.00117 0.00031 0.00019 0.00003 0.00018 -0.00108 0.00003 0.00019 -0.00107 0.00032 -0.00039 -0.00039 -0.00005 -0.00029 -0.00030 -0.00062 0.00044 0.00018 -0.00062 0.00044 0.00018 0.00029 -0.00048 0.00019 0.00029 -0.00048 0.00020 0.00033 -0.00114 0.00081 0.00033 -0.00114 0.00081 0.00006 0.00027 0.00160 -0.00084 -0.00049 -0.00067 0.00006 0.00026 0.00160 -0.00085 -0.00050 -0.00067 -0.00020 -0.00001 -0.00013 0.00007 0.00016 0.00007 0.00008 0.00000 0.00014 0.00101 -0.00088 0.00021 0.00108 -0.00081 -0.00018 0.00002 -0.00014 0.00006 0.00014 0.00004 0.00009 0.00000 0.00013 0.00101 -0.00089 0.00017 0.00105 -0.00084 0.00021 0.00001 0.00002 -0.00018 -0.00012 -0.00003 -0.00004 0.00006 -0.00116 0.00049 0.00036 -0.00116 0.00049 0.00036 -0.00007 0.00017 -0.00151 -0.00007 0.00017 -0.00151 0.00024 -0.00040 -0.00040 -0.00013 -0.00033 -0.00033 -0.00043 0.00034 0.00010 -0.00044 0.00034 0.00010 0.00021 -0.00052 0.00032 0.00020 -0.00053 0.00032 0.00023 -0.00117 0.00094 0.00023 -0.00117 0.00094 0.00009 0.00028 0.00152 -0.00083 -0.00048 -0.00066 0.00009 0.00028 0.00152 -0.00083 -0.00049 -0.00065 -0.00019 0.00000 -0.00010 0.00008 0.00015 0.00007 0.00006 -0.00001 0.00013 0.00100 -0.00086 0.00022 0.00108 -0.00077 -0.00017 0.00002 -0.00011 0.00008 0.00013 0.00004 0.00007 -0.00002 0.00013 0.00099 -0.00087 0.00018 0.00105 -0.00081 0.00019 0.00000 0.00001 -0.00018 -0.00012 -0.00003 -0.00004 0.00005 2.66685 2.68377 2.68394 2.66685 2.68377 2.68394 2.66613 2.67713 2.84479 2.66613 2.67713 2.84479 2.66523 2.06559 2.06559 2.65718 2.06734 2.06734 2.10777 2.10656 2.06886 2.10776 2.10656 2.06886 2.08801 2.09563 2.09954 2.08801 2.09564 2.09953 2.08741 2.09941 2.09637 2.08741 2.09941 2.09636 1.86109 1.86095 1.97324 1.84211 1.95879 1.95883 1.86108 1.86096 1.97324 1.84211 1.95880 1.95883 0.00000 3.14158 3.14149 -0.00011 0.00000 -3.14155 -3.14149 0.00014 0.00112 2.10715 -2.10477 -3.14057 -1.03454 1.03672 0.00001 -3.14158 3.14154 -0.00005 0.00000 -3.14158 -3.14153 0.00008 0.00074 2.10677 -2.10516 -3.14091 -1.03489 1.03637 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14157 3.14155 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000630 0.000141 0.002675 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.923683e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 9 11 13 10 12 14 10 15 16 12 17 18 1.4119 1.4199 1.4201 1.4119 1.4199 1.4201 1.4109 1.4166 1.5062 1.4109 1.4166 1.5062 1.4103 1.0933 1.0933 1.4062 1.0942 1.0942 -DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 13 13 12 14 14 10 15 15 9 16 16 12 17 17 11 18 18 2 3 7 3 7 7 5 6 8 6 8 8 120.791 120.6774 118.5316 120.7911 120.6774 118.5315 119.6226 120.101 120.2764 119.6227 120.1014 120.2759 119.5863 120.3547 120.059 119.5863 120.3548 120.0589 106.6273 106.6084 112.9714 105.5925 112.2584 112.2707 106.6266 106.609 112.9713 105.5927 112.2587 112.2703 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 7 7 15 15 7 7 17 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 10 15 10 15 12 17 12 17 1 2 3 1 2 3 9 16 9 16 11 18 11 18 4 5 6 4 5 6 8 16 8 16 8 18 8 0.0108 179.9997 180.0001 -0.0111 -0.0082 -180.0015 -179.9976 0.0091 0.0564 120.6738 -120.5453 -179.9541 -59.3367 59.4442 0.0101 -180.0008 180.0031 -0.0077 -0.0074 -180.0013 -180.0006 0.0056 0.0353 120.652 -120.5669 -179.9715 -59.3548 59.4263 -0.0117 179.9992 179.9995 0.0104 0.0064 180.0002 179.9997 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.0760191999999 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 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2.262054 0.000000 6.966581 7.280549 7.280190 0.000000 7.280513 7.230384 6.868084 2.270852 0.000000 7.280229 6.868158 7.231700 2.270721 2.262053 0.000000 2.433474 2.430029 2.430335 5.046105 5.016925 5.017215 0.000000 5.046110 5.016947 5.017201 2.433470 2.430030 2.430326 2.805023 0.000000 2.778391 3.530643 3.530057 4.188563 4.706329 4.706243 1.410894 2.438527 0.000000 4.188570 4.706451 4.706129 2.778384 3.530494 3.530194 2.438527 1.410892 1.410254 0.000000 3.734700 3.001614 3.002811 4.872807 4.320638 4.321377 1.416589 2.439488 2.458374 2.833138 0.000000 4.872813 4.320548 4.321477 3.734694 3.001762 3.002652 2.439491 1.416587 2.833140 2.458372 1.406187 0.000000 1.411852 1.419932 1.420094 6.520523 6.478072 6.478409 1.506195 4.311052 2.535290 3.825050 2.512689 3.807002 0.000000 6.520525 6.478106 6.478378 1.411851 1.419931 1.420092 4.311050 1.506193 3.825047 2.535286 3.806997 2.512684 5.816901 0.000000 2.405284 3.782179 3.781059 4.825963 5.617786 5.617475 2.175562 3.432362 1.093275 2.176862 3.447212 3.926388 2.749975 4.709370 0.000000 4.825963 5.617955 5.617306 2.405283 3.781953 3.781284 3.432358 2.175564 2.176855 1.093273 3.926385 3.447211 4.709368 2.749977 2.512643 0.000000 4.101322 2.864629 2.866621 5.852629 5.039165 5.040095 2.184144 3.433581 3.448879 3.927293 1.094163 2.171611 2.715542 4.682923 4.349541 5.020545 0.000000 5.852637 5.039020 5.040253 4.101319 2.864924 2.866319 3.433586 2.184145 3.927297 3.448880 2.171612 1.094165 4.682930 2.715540 5.020551 4.349543 2.502301 0.000000 1.7605069 0.2913224 0.2765541 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22884 LenC2= 3812 LenP2D= 13317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.82D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -905.158327052363 -905.190859034166 -0.032531981803 -905.381971148607 -0.191112114441 -905.385860198337 -0.003889049730 -905.387862603062 -0.002002404725 -905.387881787178 -0.000019184116 -905.387895809283 -0.000014022105 -905.387803779437 0.000092029846 -905.387803969692 -0.000000190254 -905.387804031427 -0.000000061736 -905.387804081188 -0.000000049761 -905.387804086003 -0.000000004816 -905.387804086150 -0.000000000146 -905.387804086177 -0.000000000027 -905.387804086 14 9.025402931095e+02 -3.990533802986e+03 1.257039872976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 4160749568 MDV= 4099871348 LenX= 4099871348 LenY= 4099849003 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14392252e-04 1.24368152e-02 2.86944324e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1 -0.009619462 0.041152778 0.000509639 -0.010700979 -0.023842077 -0.037283135 -0.012122758 -0.023578985 0.038107222 0.009631920 0.041176017 -0.000529579 0.010748946 -0.023843738 0.037306738 0.012111745 -0.023600934 -0.038115226 -0.003291917 0.005705486 -0.001209181 0.003253052 0.005799829 0.001164525 -0.001938639 0.010660409 -0.000138373 0.002152423 0.010583253 0.000148848 -0.001889299 -0.012891064 -0.000065159 0.001824816 -0.012738402 0.000073333 0.019068550 0.004214063 -0.000100689 -0.019248489 0.004267239 0.000126217 -0.004134508 0.002887761 -0.000030446 0.004121964 0.002876629 0.000032783 -0.002848601 -0.004376876 -0.000008572 0.002881236 -0.004451387 0.000011054 0.041176017 0.015853104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -905.403174853964 -905.403208242329 -0.000033388365 -905.403205896973 0.000002345356 -905.403215141900 -0.000009244927 -905.403172894493 0.000042247407 -905.403173122224 -0.000000227731 -905.403173072521 0.000000049703 -905.403173149610 -0.000000077089 -905.403173151794 -0.000000002184 -905.403173151853 -0.000000000059 -905.403173151872 -0.000000000019 -905.403173152 11 9.014765544893e+02 -3.955416661503e+03 1.240276569749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 4160749568 MDV= 4099871348 LenX= 4099871348 LenY= 4099849003 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 V V -24.323783 -24.323783 -24.317331 -24.317330 -24.317274 -24.317272 -10.171021 -10.171005 -9.978321 -9.978297 -9.962878 -9.962553 -9.962068 -9.961756 -1.204694 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0.00000 0.00000 0.00346 0.00256 -0.00607 0.00254 -0.00019 -0.00035 -0.00005 -0.00001 0.00000 -0.00005 -0.00085 0.00141 -0.00235 0.00076 0.00196 0.00036 -0.00196 -0.00020 0.00253 0.00240 0.00934 0.00198 -0.00001 0.00005 0.00299 0.00034 0.01370 -0.00770 0.00153 0.00384 -0.00040 0.00678 0.01868 0.00001 -0.00005 0.00324 0.00031 0.00964 0.07736 -0.12423 -0.03058 -0.00003 0.00002 -0.00128 -0.02835 -0.00003 0.00004 0.01305 -0.03014 0.03971 0.00008 -0.00009 0.00054 -0.12519 0.07093 -0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.10833 0.06371 0.16680 -0.02778 -0.41098 0.00033 -0.00006 0.93138 0.20796 -0.28266 -0.40845 0.10207 0.45337 0.70260 0.00077 0.30178 0.27459 -0.00094 1.10177 0.63688 0.00017 0.70308 -1.70387 -0.01071 1.10256 1.70515 -0.47226 -0.00116 -0.51247 1.17652 -1.39663 0.00134 -0.56987 0.00142 -0.14076 0.00116 0.61762 -1.49260 -0.45570 -2.07034 -2.36153 -1.00144 0.95172 -0.00025 0.05774 0.01386 -0.00428 -0.14177 0.85218 -0.00059 0.00035 0.09777 0.90138 -0.25692 0.00167 -0.00012 -0.08862 -0.35618 0.76081 -2.08138 -1.13818 -0.00049 -0.73267 0.00144 0.83134 -0.40209 -1.08482 -2.49448 1.17456 1.02953 -1.71303 -2.84707 0.00032 -0.00075 0.10122 -0.52583 -0.26427 -0.06967 -0.05929 0.06954 -0.03529 0.06051 -0.13480 -0.02888 0.00344 -0.08147 0.00006 -0.00006 0.02877 -0.01353 0.02566 0.00579 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13102 0.86123 1.03126 0.91000 1.36109 1.14293 1.40678 0.46381 0.35131 0.50141 1.13104 0.86123 1.03141 0.91420 1.37147 1.32977 1.20439 0.46978 0.45974 0.38713 1.13104 0.86123 1.03141 0.91421 1.37174 1.33029 1.20354 0.46999 0.46006 0.38671 1.13102 0.86123 1.03126 0.91000 1.36111 1.14291 1.40678 0.46382 0.35130 0.50141 1.13104 0.86123 1.03141 0.91420 1.37147 1.32986 1.20430 0.46978 0.45978 0.38708 1.13104 0.86123 1.03141 0.91422 1.37173 1.33022 1.20362 0.46998 0.46002 0.38675 1.17432 0.81407 0.75998 0.39578 0.86538 0.94227 0.81409 -0.11515 -0.19460 0.23028 1.17432 0.81407 0.75998 0.39577 0.86538 0.94227 0.81409 -0.11516 -0.19459 0.23028 1.17438 0.81403 0.75370 0.57350 0.92809 0.94293 0.74196 0.06816 0.13420 0.22192 1.17438 0.81403 0.75370 0.57350 0.92809 0.94294 0.74196 0.06815 0.13421 0.22192 1.17438 0.81403 0.75597 0.54854 0.92760 0.93912 0.74523 0.06137 0.11491 0.21667 1.17438 0.81403 0.75597 0.54854 0.92760 0.93912 0.74523 0.06138 0.11489 0.21667 1.17489 0.81371 0.81647 0.34887 0.90900 0.68385 0.69091 0.10874 0.10400 0.07882 1.17489 0.81371 0.81647 0.34887 0.90900 0.68385 0.69092 0.10874 0.10400 0.07882 0.50971 0.21376 0.50971 0.21376 0.51059 0.21835 0.51059 0.21835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F C C C C C C C C H H H H -0.160854 -0.160154 -0.160227 -0.160854 -0.160150 -0.160229 0.313588 0.313590 -0.352886 -0.352887 -0.297807 -0.297807 0.270750 0.270750 0.276530 0.276531 0.271058 0.271058 0.00000 1.34563949e-06 8.82987184e-02 -4.45699132e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.2244 -0.0001 0.2244 -99.0282 -69.5115 -81.6929 -0.0010 0.0213 0.0002 -15.6174 13.8994 1.7180 -0.0010 0.0213 0.0002 0.0034 -1.4848 -0.0162 0.0010 2.1562 -0.0067 0.0008 3.5966 -0.0030 0.0003 -3378.1862 -421.0090 -223.4678 -0.0506 1.5618 -0.0451 -0.0012 1.4192 -0.0016 -606.2550 -582.8299 -122.4850 -0.0007 0.4203 -0.0148 0 -905.4031732 5.266E-9 2.826E-4 -11.6111282,10.3338503,1.2772779,-0.0007389,0.0158438,0.0001434 C01 [X(C8H4F6)] 0.0000013 0.0882987 -0.0000446 @ 0.000143988 -0.000625153 -0.000017031 -0.000028481 -0.000113254 -0.000049014 0.000022097 -0.000101453 0.000002337 -0.000143317 -0.000624421 0.000016642 0.000028995 -0.000114595 0.000050781 -0.000021507 -0.000101474 -0.000001953 -0.000671500 -0.000134776 0.000027117 0.000671937 -0.000133605 -0.000024418 -0.000032993 0.000069315 -0.000017314 0.000030810 0.000070310 0.000016897 0.000282898 -0.000133929 -0.000011814 -0.000283575 -0.000136604 0.000011362 0.000227852 0.001017646 0.000049208 -0.000227673 0.001018379 -0.000052085 0.000030120 -0.000142377 0.000002819 -0.000028849 -0.000141878 -0.000003067 -0.000072751 0.000163266 -0.000000365 0.000071949 0.000164605 -0.000000102 210.0760191999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000067945 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4F6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.0760191999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2768.inp" -scrdir="/scratch/" chk=000067945-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 000067945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001018 0.000283 0.005112 0.001875 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.633079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.2604025491 148 352 148 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.0760191999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.270863 0.000000 2.270715 2.262054 0.000000 6.966580 7.280549 7.280190 0.000000 7.280512 7.230383 6.868084 2.270851 0.000000 7.280228 6.868157 7.231699 2.270721 2.262053 0.000000 2.433474 2.430029 2.430336 5.046105 5.016925 5.017215 0.000000 5.046110 5.016947 5.017201 2.433469 2.430029 2.430326 2.805023 0.000000 2.778391 3.530642 3.530057 4.188563 4.706328 4.706242 1.410893 2.438528 0.000000 4.188570 4.706451 4.706129 2.778384 3.530493 3.530194 2.438527 1.410893 1.410255 0.000000 3.734700 3.001614 3.002812 4.872806 4.320637 4.321376 1.416590 2.439488 2.458374 2.833139 0.000000 4.872813 4.320548 4.321477 3.734693 3.001762 3.002651 2.439491 1.416587 2.833140 2.458372 1.406187 0.000000 1.411851 1.419932 1.420094 6.520522 6.478072 6.478409 1.506196 4.311053 2.535290 3.825050 2.512690 3.807002 0.000000 6.520525 6.478106 6.478378 1.411850 1.419930 1.420092 4.311050 1.506193 3.825047 2.535287 3.806997 2.512684 5.816901 0.000000 2.405284 3.782179 3.781059 4.825962 5.617786 5.617474 2.175562 3.432362 1.093275 2.176862 3.447213 3.926388 2.749976 4.709371 0.000000 4.825963 5.617955 5.617306 2.405282 3.781951 3.781283 3.432358 2.175563 2.176856 1.093273 3.926385 3.447210 4.709369 2.749976 2.512643 0.000000 4.101322 2.864628 2.866621 5.852629 5.039165 5.040095 2.184144 3.433582 3.448879 3.927293 1.094163 2.171612 2.715542 4.682924 4.349541 5.020545 0.000000 5.852637 5.039019 5.040253 4.101319 2.864925 2.866319 3.433586 2.184145 3.927297 3.448880 2.171611 1.094165 4.682929 2.715541 5.020551 4.349543 2.502301 0.000000 C8H4F6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.0760191999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.7605070 0.2913224 0.2765541 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= 4278 NPrTT= 22884 LenC2= 3812 LenP2D= 13317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.82D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -905.158526257696 -905.157105548204 0.001420709491 -905.394669381946 -0.237563833742 -905.400700054862 -0.006030672916 -905.403175247660 -0.002475192798 -905.403203849931 -0.000028602271 -905.403214557125 -0.000010707194 -905.403172778011 0.000041779115 -905.403172332286 0.000000445724 -905.403173126970 -0.000000794684 -905.403173143289 -0.000000016319 -905.403173149657 -0.000000006368 -905.403173149782 -0.000000000126 -905.403173149753 0.000000000029 -905.403173150 14 9.014765596091e+02 -3.955416739648e+03 1.240276604340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532361. IVT= 86610 IEndB= 86610 NGot= 4160749568 MDV= 4099871108 LenX= 4099871108 LenY= 4099848763 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451385. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.83D-15 1.75D-09 XBig12= 2.04D+02 1.04D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 5.26D+01 2.46D+00. 54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 3.09D-01 1.25D-01. 54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 3.79D-04 3.94D-03. 53 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 8.81D-08 4.44D-05. 12 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 1.22D-11 6.46D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 5.26D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.015 0.000 89.766 -0.004 0.000 48.557 200.534 0.000 190.879 -0.008 0.000 81.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT432.300S Thu Jun 1 17:42:19 2017 -24.32378 -24.32378 -24.31733 -24.31733 -24.31727 -24.31727 -10.17102 -10.17101 -9.97832 -9.97830 -9.96288 -9.96255 -9.96207 -9.96176 -1.20469 -1.20469 -1.13074 -1.13057 -1.12394 -1.12392 -0.84357 -0.77573 -0.73291 -0.69648 -0.63804 -0.61017 -0.59036 -0.54378 -0.53757 -0.53112 -0.53072 -0.52955 -0.52533 -0.45693 -0.44832 -0.42973 -0.42104 -0.40651 -0.40550 -0.40324 -0.40310 -0.39145 -0.37733 -0.37635 -0.37246 -0.36618 -0.36239 -0.35893 -0.35888 -0.35753 -0.34987 -0.28598 -0.28016 -0.11595 -0.08865 -0.00281 0.01065 0.02080 0.02406 0.02953 0.06422 0.06626 0.09728 0.11631 0.11755 0.13186 0.14386 0.15310 0.17101 0.19639 0.22347 0.23728 0.23990 0.25012 0.26696 0.27070 0.29244 0.30661 0.31572 0.31803 0.31836 0.34267 0.35015 0.35320 0.36778 0.37095 0.37791 0.39455 0.42026 0.42805 0.44361 0.46491 0.47828 0.57549 0.59701 0.60545 0.62122 0.66214 0.70328 0.73430 0.74219 0.75774 0.76323 0.76333 0.80935 0.83717 0.87610 0.87854 0.90026 0.91153 0.93018 0.94684 0.94977 0.96325 0.96863 1.01579 1.02437 1.05802 1.07082 1.07974 1.08701 1.11452 1.13606 1.15421 1.17909 1.23733 1.35602 1.42005 1.72753 1.77013 1.84320 1.84692 2.14042 2.21197 22.15806 22.34768 22.39405 22.50297 22.52514 22.59035 22.67364 22.72881 52.87232 52.88849 52.91953 52.91954 53.03319 53.05952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F C C C C C C C C H H H H -0.160854 -0.160154 -0.160227 -0.160854 -0.160150 -0.160230 0.313588 0.313589 -0.352886 -0.352887 -0.297807 -0.297806 0.270750 0.270750 0.276530 0.276531 0.271058 0.271057 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 F F F F F F C C C C C C C C -0.160854 -0.160154 -0.160227 -0.160854 -0.160150 -0.160230 0.313588 0.313589 -0.076356 -0.076356 -0.026749 -0.026749 0.270750 0.270750 0.00000 6.00415478e-06 8.83007135e-02 -4.79880722e-05 1.15014583e+02 -4.44166659e-05 8.97662884e+01 -4.41602092e-03 -5.10081384e-05 4.85568515e+01 -22.1388 -13.5986 -3.2741 -3.0925 -0.0012 -0.0005 0.0008 13.8762 61.6327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4071 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