Gaussian 09 GINC-KIMIK2120 CBGUSER 000011603 EM64L-G09RevD.01 17-Apr-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 79.0519032 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18651.inp" -scrdir="/scratch/" chk=000011603.chk nprocshared=8 mem=21GB #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 000011603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 5 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 1.3593 1.5303 1.5302 1.0971 1.0971 1.52 1.0956 1.0961 1.5208 1.0965 1.0966 1.0936 1.0939 1.0945 1.0944 1.0945 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 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 6 6 11 1 1 1 3 3 13 4 4 4 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 113.3386 109.2674 109.3343 109.0957 108.8732 106.7178 111.4705 109.9242 109.0108 109.578 109.0017 107.7733 113.534 109.3244 109.3076 108.747 108.8744 106.8355 109.2079 107.9082 108.1675 110.8571 111.7154 108.8727 110.878 110.3507 110.8687 108.1718 108.296 108.1787 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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 -178.644 59.6495 -58.2746 59.4679 -62.2386 179.8373 -56.993 -178.6995 63.3764 178.9588 57.3443 -59.2752 -59.0573 179.3282 62.7088 57.05 -64.5645 178.816 61.362 -179.8748 -58.2516 -176.7311 -57.9679 63.6553 -59.0127 59.7505 -178.6262 -60.2091 179.9574 60.1214 61.727 -58.1065 -177.9425 177.7839 57.9504 -61.8856 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= 1711 NPrTT= 8415 LenC2= 1669 LenP2D= 6230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.21D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00365 0.00485 0.00491 0.03415 0.03522 0.03561 0.04799 0.04845 0.04873 0.05179 0.05543 0.05599 0.05886 0.08331 0.08397 0.08528 0.12141 0.12238 0.12268 0.15742 0.15929 0.16000 0.16028 0.16191 0.20736 0.21776 0.21907 0.22189 0.28315 0.29405 0.29656 0.30636 0.33524 0.33844 0.34004 0.34024 0.34067 0.34137 0.34239 0.34298 0.34314 0.34482 0.35153 0.36767 RFO step: Lambda=-2.91837985D-07. 1 2 0.00107318 0.00000082 0.00000095 0.00000065 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 2.78193 2.91825 2.92051 2.09848 2.09280 2.88386 2.09932 2.09333 2.91753 2.09608 2.09695 2.08940 2.09155 2.09043 2.08907 2.09095 1.96836 1.90988 1.90261 1.90749 1.91338 1.85891 1.98502 1.91553 1.91769 1.87995 1.90025 1.86099 1.96875 1.90405 1.90858 1.91139 1.91259 1.85499 1.91067 1.85280 1.85512 1.95838 1.95511 1.92595 1.93600 1.94634 1.93746 1.88194 1.87792 1.88144 -3.11402 1.06201 -0.97903 1.04205 -1.06511 -3.10614 -0.98458 -3.09173 1.15042 -3.13467 1.02032 -1.00170 -1.00621 -3.13440 1.12676 1.02515 -1.10304 -3.12506 1.12687 -3.10396 -0.92636 -3.02931 -0.97696 1.20064 -1.01771 1.03464 -3.07095 -1.03975 -3.13767 1.04722 1.08431 -1.01361 -3.11191 3.11272 1.01480 -1.08350 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 -0.00005 -0.00009 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00012 -0.00002 0.00006 0.00012 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00015 0.00006 0.00004 0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00016 0.00001 -0.00001 -0.00015 -0.00012 0.00001 -0.00034 -0.00001 -0.00014 -0.00017 -0.00014 -0.00024 -0.00023 -0.00015 -0.00014 -0.00015 0.00028 0.00011 -0.00009 -0.00016 -0.00014 -0.00001 -0.00024 -0.00032 -0.00016 0.00084 -0.00006 -0.00004 0.00025 -0.00008 0.00008 -0.00015 -0.00015 0.00004 -0.00064 -0.00020 0.00001 0.00013 0.00066 -0.00003 0.00010 -0.00023 0.00014 -0.00006 0.00009 -0.00004 0.00042 -0.00027 0.00005 0.00035 -0.00034 -0.00001 0.00036 -0.00033 -0.00001 -0.00061 -0.00052 -0.00057 -0.00038 -0.00030 -0.00035 -0.00057 -0.00049 -0.00054 -0.00010 -0.00069 -0.00010 -0.00006 -0.00065 -0.00006 0.00031 -0.00028 0.00031 0.00029 0.00045 0.00056 0.00024 0.00041 0.00051 0.00012 0.00028 0.00039 -0.00003 0.00024 -0.00012 0.00009 0.00007 -0.00024 -0.00001 -0.00002 0.00001 0.00013 0.00008 0.00018 -0.00002 0.00005 0.00014 0.00004 -0.00019 -0.00018 0.00022 0.00007 -0.00002 0.00012 -0.00054 0.00019 0.00007 0.00069 -0.00072 0.00038 -0.00010 0.00016 -0.00001 0.00004 -0.00012 0.00004 -0.00035 0.00044 -0.00004 0.00023 -0.00022 -0.00005 0.00007 -0.00027 0.00017 0.00002 0.00001 0.00000 0.00032 -0.00034 -0.00095 0.00049 -0.00017 -0.00078 0.00032 -0.00033 -0.00095 -0.00021 -0.00031 -0.00044 -0.00052 -0.00062 -0.00075 -0.00035 -0.00045 -0.00058 -0.00068 -0.00022 -0.00027 -0.00029 0.00017 0.00012 0.00015 0.00061 0.00056 0.00035 0.00046 0.00053 0.00051 0.00062 0.00069 0.00052 0.00062 0.00069 0.00012 0.00026 -0.00013 -0.00006 -0.00005 -0.00023 -0.00036 -0.00003 -0.00012 -0.00003 -0.00006 -0.00005 -0.00025 -0.00010 0.00000 -0.00011 0.00008 -0.00006 0.00013 -0.00009 -0.00016 0.00010 -0.00078 -0.00013 -0.00009 0.00153 -0.00078 0.00034 0.00015 0.00008 0.00007 -0.00011 -0.00026 0.00008 -0.00099 0.00024 -0.00003 0.00036 0.00044 -0.00007 0.00017 -0.00050 0.00032 -0.00004 0.00010 -0.00004 0.00073 -0.00061 -0.00090 0.00084 -0.00051 -0.00080 0.00068 -0.00067 -0.00096 -0.00082 -0.00083 -0.00101 -0.00091 -0.00092 -0.00109 -0.00093 -0.00094 -0.00111 -0.00078 -0.00090 -0.00037 -0.00036 -0.00048 0.00005 0.00045 0.00033 0.00086 0.00064 0.00091 0.00108 0.00076 0.00103 0.00120 0.00064 0.00091 0.00108 2.78206 2.91850 2.92038 2.09842 2.09274 2.88364 2.09897 2.09330 2.91741 2.09605 2.09688 2.08935 2.09130 2.09033 2.08907 2.09084 1.96844 1.90982 1.90273 1.90740 1.91322 1.85901 1.98423 1.91541 1.91760 1.88149 1.89947 1.86134 1.96891 1.90413 1.90865 1.91127 1.91232 1.85506 1.90968 1.85304 1.85509 1.95874 1.95555 1.92588 1.93617 1.94583 1.93778 1.88190 1.87802 1.88140 -3.11329 1.06140 -0.97993 1.04289 -1.06561 -3.10694 -0.98390 -3.09240 1.14946 -3.13549 1.01949 -1.00271 -1.00711 -3.13532 1.12567 1.02423 -1.10398 -3.12617 1.12609 -3.10486 -0.92673 -3.02967 -0.97743 1.20069 -1.01726 1.03497 -3.07008 -1.03911 -3.13676 1.04830 1.08507 -1.01259 -3.11071 3.11336 1.01570 -1.08242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000036 0.005432 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.713235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 5 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 1.4721 1.5443 1.5455 1.1105 1.1075 1.5261 1.1109 1.1077 1.5439 1.1092 1.1097 1.1057 1.1068 1.1062 1.1055 1.1065 -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|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 6 6 11 1 1 1 3 3 13 4 4 4 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 112.7787 109.4283 109.0113 109.2912 109.6285 106.5077 113.733 109.752 109.8757 107.7134 108.876 106.6271 112.8014 109.0942 109.3538 109.5143 109.5833 106.2828 109.4733 106.1575 106.2906 112.2068 112.0195 110.3488 110.9244 111.517 111.0085 107.827 107.5971 107.7987 -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 = 0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 -178.4203 60.8485 -56.0942 59.7051 -61.0261 -177.9688 -56.4122 -177.1434 65.9139 -179.6034 58.4599 -57.3932 -57.6514 -179.5881 64.5589 58.737 -63.1996 -179.0527 64.5651 -177.8438 -53.0765 -173.5665 -55.9754 68.7918 -58.3107 59.2804 -175.9524 -59.5731 -179.7754 60.001 62.1264 -58.0759 -178.2995 178.3458 58.1435 -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 79.0519032 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.882836 0.000000 2.348922 1.530306 0.000000 4.287957 1.530167 2.557066 0.000000 1.359292 2.520888 1.519966 3.898672 0.000000 5.255710 2.552018 3.919694 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-0.16896 0.16041 0.41453 0.15817 -0.03448 -0.25258 0.58296 -0.54194 -0.52924 0.45390 -0.48025 0.43522 -0.48178 0.04187 -0.56309 -1.12524 -0.03353 -0.88833 -0.17110 0.60557 0.06703 -0.99203 -1.27719 -0.04173 1.45238 0.66229 0.00540 0.04432 0.21770 0.19907 0.21683 0.03188 -0.05782 0.05706 -0.10950 -0.08940 -0.02681 -0.00231 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13090 0.86146 1.01672 0.91605 1.41128 1.17742 1.36391 0.49731 0.35645 0.47053 1.17426 0.81427 0.72636 0.59242 0.86331 0.90259 0.91068 0.03731 0.15336 0.16661 1.17425 0.81422 0.72904 0.59452 0.86500 0.90329 0.92044 0.04252 0.16508 0.20330 1.17426 0.81427 0.72670 0.58691 0.86387 0.89618 0.91440 0.05085 0.14520 0.18084 1.17438 0.81416 0.76258 0.55854 0.94885 0.71709 0.92230 0.12555 0.05585 0.14404 1.17422 0.81435 0.72679 0.67019 0.89744 0.90546 0.92052 0.17260 0.19073 0.22116 0.51863 0.29553 0.51607 0.26702 0.51555 0.28948 0.51608 0.26651 0.51902 0.28199 0.51952 0.28795 0.52396 0.28215 0.52217 0.29504 0.51518 0.27087 0.51584 0.26656 0.51546 0.27429 0.6059 -1.7097 0.6629 1.9312 -40.3398 -39.2769 -37.2861 3.8277 -1.7686 0.0776 -1.3722 -0.3093 1.6815 3.8277 -1.7686 0.0776 -16.1508 3.3699 -1.3327 -4.0658 -9.7785 1.9627 -6.8283 1.4042 -0.5276 -1.4022 -955.0589 -146.4667 -79.2314 -1.9022 -7.5029 -15.8920 -7.1533 4.0331 -1.6317 -190.1255 -169.3709 -39.9357 1.0450 0.4520 -5.9279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.0519032 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.033221 0.000000 2.448259 1.544269 0.000000 4.427186 1.545467 2.573189 0.000000 1.472136 2.571123 1.526074 3.944875 0.000000 5.426882 2.573213 3.952534 1.543891 5.144148 0.000000 3.439980 1.110470 2.181452 2.180727 2.821763 2.798423 0.000000 2.670156 1.107460 2.173811 2.182847 2.788565 2.811056 1.777214 0.000000 3.392716 2.185964 1.110914 2.830689 2.143517 4.260825 2.523678 3.094638 0.000000 2.671745 2.185186 1.107742 2.793950 2.156344 4.241056 3.099643 2.548951 1.779179 0.000000 4.531196 2.177227 2.801016 1.109199 4.218585 2.181285 3.093673 2.529958 3.168203 2.564227 0.000000 5.019783 2.180933 2.796870 1.109657 4.233688 2.182517 2.539803 3.096819 2.598425 3.098370 1.775347 0.000000 2.072577 3.538394 2.197007 4.765865 1.105663 6.084702 3.827413 3.818850 2.482499 2.520132 4.917411 4.913277 0.000000 2.075162 2.806287 2.195552 4.266680 1.106802 5.278554 2.605097 3.075305 2.565367 3.095870 4.782713 4.491785 1.816200 0.000000 5.277149 2.836757 4.276287 2.197081 5.299325 1.106206 3.155501 2.623000 4.824413 4.475444 2.546419 3.108117 6.295173 5.468598 0.000000 6.404359 3.537177 4.771147 2.204017 6.080598 1.105486 3.816702 3.825464 4.955811 4.922424 2.528916 2.530634 6.955034 6.276726 1.787332 0.000000 5.706750 2.841514 4.275913 2.198358 5.313906 1.106485 2.613156 3.177672 4.471233 4.805516 3.108058 2.548791 6.294549 5.216990 1.785520 1.787236 0.000000 8.7841875 1.3103074 1.2198319 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= 82 82 82 82 82 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 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= 1711 NPrTT= 8415 LenC2= 1663 LenP2D= 6198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.54D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -296.428885091604 -296.483242985442 -0.054357893837 -296.593287918773 -0.110044933332 -296.593301444896 -0.000013526123 -296.593979211491 -0.000677766594 -296.594003476440 -0.000024264949 -296.594004940251 -0.000001463811 -296.594063921596 -0.000058981345 -296.594063947562 -0.000000025966 -296.594063951385 -0.000000003823 -296.594063954080 -0.000000002694 -296.594063954102 -0.000000000022 -296.594063954101 0.000000000001 -296.594063954 13 2.955247238540e+02 -1.189704618964e+03 3.499337417023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6735245. IVT= 39904 IEndB= 39904 NGot= 2818572288 MDV= 2812740479 LenX= 2812740479 LenY= 2812733314 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38376175e-01 -6.72653503e-01 2.60798864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014817651 0.067173740 -0.030175232 0.003344181 0.000126011 -0.001393324 0.002497555 0.002675527 0.003191393 -0.002800079 -0.002524826 -0.000572350 0.009873476 -0.054697053 0.019621779 0.002378304 0.001180548 0.000424059 0.000234487 0.001321255 0.008523752 -0.002016866 0.006213568 -0.001725962 0.000306359 -0.007819269 0.002551411 -0.001298740 -0.002295554 -0.007420240 -0.001256780 -0.002221292 -0.007997027 0.000683603 -0.008357725 0.001739754 -0.007356497 -0.007821657 -0.001136963 0.001493565 -0.001108401 0.010696186 -0.000093785 0.007227296 -0.002004802 0.007372345 -0.000932217 -0.001640926 0.001456523 0.001860049 0.007318495 0.067173740 0.013986434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -296.603210484096 -296.603225620037 -0.000015135941 -296.603224755132 0.000000864904 -296.603226479848 -0.000001724716 -296.603226504291 -0.000000024443 -296.603226506250 -0.000000001960 -296.603226506283 -0.000000000032 -296.603226506285 -0.000000000002 -296.603226506 8 2.950303820478e+02 -1.178586856504e+03 3.447500851635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6735054. IVT= 39904 IEndB= 39904 NGot= 2818572288 MDV= 2812740479 LenX= 2812740479 LenY= 2812733314 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= 3403 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 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 -24.231566 -9.965651 -9.901064 -9.891221 -9.890198 -9.880448 -1.047717 -0.727847 -0.680353 -0.609541 -0.541521 -0.517018 -0.433888 -0.420936 -0.402179 -0.389122 -0.366306 -0.356037 -0.330599 -0.305596 -0.297735 -0.289977 -0.278722 -0.270275 -0.266231 0.039206 0.081731 0.094874 0.107189 0.133357 0.141211 0.148034 0.151208 0.155721 0.180312 0.183991 0.189635 0.201937 0.213665 0.240059 0.242788 0.260300 0.277872 0.286116 0.297448 0.308327 0.314316 0.343104 0.365277 0.377967 0.406272 0.431983 0.440598 0.478840 0.503896 0.567597 0.749883 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PT183.400S 2017-04-17T01:31:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F C C C C C H H H H H H H H H H H -0.202017 -0.341173 -0.411657 -0.353487 -0.223337 -0.693457 0.185838 0.216909 0.194971 0.217407 0.198986 0.192532 0.193889 0.182791 0.213950 0.217605 0.210251 0.00000 -9.88045 -1.04772 -0.72785 -0.68035 -0.60954 -0.54152 -0.51702 -0.43389 -0.42094 -0.40218 -0.38912 -0.36631 -0.35604 -0.33060 -0.30560 -0.29773 -0.28998 -0.27872 -0.27027 -0.26623 0.03921 0.08173 0.09487 0.10719 0.13336 0.14121 0.14803 0.15121 0.15572 0.18031 0.18399 0.18964 0.20194 0.21367 0.24006 0.24279 0.26030 0.27787 0.28612 0.29745 0.30833 0.31432 0.34310 0.36528 0.37797 0.40627 0.43198 0.44060 0.47884 0.50390 0.56760 0.74988 0.83033 0.85642 0.91673 0.94556 0.96050 0.97578 0.99665 1.00153 1.02995 1.08141 1.09232 1.10715 1.13378 1.14958 1.18459 1.19128 1.25948 1.42051 1.85236 22.44877 22.54401 22.60732 22.64961 22.66806 52.95265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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-0.54194 -0.38143 0.05442 0.07213 -0.31475 -0.06290 0.11241 0.25113 0.37107 0.39531 -0.20914 -0.81502 0.53158 -0.40117 0.42526 -0.44687 -0.08599 -0.74282 -1.09766 -0.19924 -0.70964 -0.24483 0.30334 0.46561 -0.92679 -1.44404 0.23627 1.33130 0.59782 -0.03600 0.12830 0.17935 0.24162 0.18151 0.02817 -0.05486 0.05672 -0.11171 -0.08877 -0.01735 -0.00315 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13100 0.86141 1.01928 0.93407 1.39769 1.16583 1.34445 0.51044 0.40186 0.48627 1.17430 0.81429 0.72556 0.60624 0.85446 0.89667 0.90385 0.03829 0.15405 0.16358 1.17428 0.81425 0.72823 0.60512 0.85787 0.89381 0.91776 0.03334 0.16043 0.20386 1.17431 0.81430 0.72511 0.60586 0.85392 0.88893 0.90649 0.05184 0.14469 0.17722 1.17455 0.81413 0.76163 0.60828 0.93087 0.69827 0.89196 0.12323 0.06871 0.14434 1.17426 0.81437 0.72499 0.68479 0.88910 0.89803 0.91252 0.17527 0.19498 0.22177 0.51304 0.30593 0.51141 0.27200 0.50892 0.30098 0.51063 0.26975 0.51369 0.28963 0.51403 0.29779 0.51622 0.28358 0.51470 0.29412 0.51055 0.27623 0.51129 0.27283 0.51076 0.28065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F C C C C C H H H H H H H H H H H -0.252310 -0.331282 -0.388950 -0.342665 -0.215958 -0.690090 0.181032 0.216594 0.190103 0.219615 0.196676 0.188181 0.200197 0.191172 0.213217 0.215878 0.208591 0.00000 3.50913547e-01 -7.85659428e-01 3.47948650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8919 -1.9969 0.8844 2.3591 -41.2645 -39.1675 -37.3937 4.8063 -2.3353 0.2695 -1.9893 0.1078 1.8815 4.8063 -2.3353 0.2695 -10.9746 2.8113 -0.0406 -3.6710 -12.0312 3.9490 -6.3979 1.1683 -0.1541 -1.6121 -1000.3972 -149.1079 -81.7995 8.9789 -14.5288 -13.4373 -5.7605 0.4145 -0.0963 -196.5886 -176.9029 -41.1559 2.3590 -0.7756 -5.3549 0 -296.6032265 7.764E-9 4.914E-5 -1.4789938,0.0801187,1.398875,3.5733343,-1.736229,0.2003953 C01 [X(C5H11F1)] 0.3509135 -0.7856594 0.3479486 @ 0.000073583 -0.000008136 -0.000015405 0.000015117 0.000074723 0.000024382 -0.000100146 -0.000240428 0.000039437 -0.000018039 0.000011497 -0.000006857 0.000007271 0.000062329 0.000030117 -0.000048503 0.000029688 0.000044158 0.000000024 -0.000017093 -0.000011677 0.000022094 -0.000008055 0.000000996 0.000074489 0.000089442 -0.000055704 -0.000048999 0.000050760 0.000003272 0.000010613 -0.000000530 0.000002541 0.000013234 0.000020847 0.000010149 -0.000002804 -0.000001422 0.000026844 -0.000022174 -0.000016461 -0.000057543 0.000013172 -0.000020826 0.000011436 -0.000009738 -0.000021648 -0.000018376 0.000020807 -0.000004685 -0.000027771 79.0519032 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000011603 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H11F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 79.0519032 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15919.inp" -scrdir="/scratch/" chk=000011603-Freq.chk nprocshared=12 mem=21GB #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 000011603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 1 1 1 1 1 1 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 (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| 0.000246 0.000050 0.003940 0.001353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.383634e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 242.2031456138 82 188 82 25 25 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 79.0519032 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.033221 0.000000 2.448260 1.544269 0.000000 4.427186 1.545468 2.573190 0.000000 1.472137 2.571123 1.526075 3.944876 0.000000 5.426882 2.573213 3.952534 1.543890 5.144148 0.000000 3.439980 1.110469 2.181452 2.180727 2.821763 2.798423 0.000000 2.670156 1.107460 2.173812 2.182847 2.788566 2.811055 1.777214 0.000000 3.392716 2.185964 1.110913 2.830690 2.143516 4.260825 2.523678 3.094638 0.000000 2.671745 2.185186 1.107741 2.793950 2.156344 4.241056 3.099642 2.548951 1.779178 0.000000 4.531197 2.177228 2.801016 1.109199 4.218586 2.181285 3.093673 2.529958 3.168203 2.564227 0.000000 5.019784 2.180933 2.796869 1.109656 4.233689 2.182516 2.539804 3.096819 2.598425 3.098370 1.775347 0.000000 2.072577 3.538394 2.197008 4.765866 1.105662 6.084702 3.827412 3.818850 2.482499 2.520132 4.917411 4.913277 0.000000 2.075162 2.806287 2.195553 4.266681 1.106803 5.278554 2.605097 3.075306 2.565367 3.095870 4.782714 4.491785 1.816200 0.000000 5.277149 2.836757 4.276287 2.197081 5.299325 1.106206 3.155501 2.622999 4.824413 4.475444 2.546419 3.108116 6.295173 5.468598 0.000000 6.404360 3.537177 4.771147 2.204016 6.080598 1.105486 3.816703 3.825463 4.955811 4.922424 2.528916 2.530633 6.955033 6.276726 1.787332 0.000000 5.706750 2.841514 4.275913 2.198358 5.313906 1.106486 2.613156 3.177671 4.471233 4.805516 3.108058 2.548791 6.294549 5.216990 1.785521 1.787236 0.000000 C5H11F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.0519032 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17FCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 8.7841851 1.3103073 1.2198318 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= 1711 NPrTT= 8415 LenC2= 1663 LenP2D= 6198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.54D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -296.449540229452 -296.497964038969 -0.048423809517 -296.601666186504 -0.103702147535 -296.601485154154 0.000181032350 -296.603132983147 -0.001647828993 -296.603189003268 -0.000056020121 -296.603190497257 -0.000001493990 -296.603227877398 -0.000037380141 -296.603227903701 -0.000000026303 -296.603227912158 -0.000000008457 -296.603227915222 -0.000000003064 -296.603227915333 -0.000000000111 -296.603227915333 0.000000000000 -296.603227915331 0.000000000002 -296.603227915 14 2.950303785427e+02 -1.178586817529e+03 3.447500654569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6735522. IVT= 40372 IEndB= 40372 NGot= 2818572288 MDV= 2812740011 LenX= 2812740011 LenY= 2812732846 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= 3403 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6729989. 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= 3403 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= 2.64D-15 1.85D-09 XBig12= 4.27D+01 1.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.64D-15 1.85D-09 XBig12= 2.30D+00 2.69D-01. 51 vectors produced by pass 2 Test12= 2.64D-15 1.85D-09 XBig12= 9.85D-03 1.25D-02. 49 vectors produced by pass 3 Test12= 2.64D-15 1.85D-09 XBig12= 1.18D-06 1.26D-04. 14 vectors produced by pass 4 Test12= 2.64D-15 1.85D-09 XBig12= 3.18D-11 1.06D-06. 3 vectors produced by pass 5 Test12= 2.64D-15 1.85D-09 XBig12= 1.40D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 219 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.699 1.701 51.240 0.487 -0.119 48.958 80.120 -1.501 82.648 -0.669 2.748 79.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT189.100S 2017-04-17T02:41:47.000+02:00 -24.23157 -9.96565 -9.90106 -9.89122 -9.89020 -9.88045 -1.04772 -0.72785 -0.68035 -0.60954 -0.54152 -0.51702 -0.43389 -0.42094 -0.40218 -0.38912 -0.36631 -0.35604 -0.33060 -0.30560 -0.29773 -0.28998 -0.27872 -0.27027 -0.26623 0.03921 0.08173 0.09487 0.10719 0.13336 0.14121 0.14803 0.15121 0.15572 0.18031 0.18399 0.18963 0.20194 0.21366 0.24006 0.24279 0.26030 0.27787 0.28611 0.29745 0.30833 0.31431 0.34310 0.36528 0.37796 0.40627 0.43198 0.44060 0.47884 0.50389 0.56760 0.74988 0.83033 0.85642 0.91673 0.94556 0.96050 0.97578 0.99666 1.00153 1.02995 1.08141 1.09232 1.10715 1.13378 1.14958 1.18459 1.19128 1.25947 1.42051 1.85236 22.44877 22.54401 22.60732 22.64961 22.66806 52.95265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F C C C C C H H H H H H H H H H H -0.252308 -0.331280 -0.388979 -0.342672 -0.215945 -0.690100 0.181036 0.216596 0.190108 0.219623 0.196679 0.188185 0.200195 0.191169 0.213220 0.215882 0.208594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 F C C C C C -0.252308 0.066352 0.020752 0.042191 0.175418 -0.052405 0.00000 -3.49768131e-01 7.92904925e-01 3.32320131e-01 6.36993055e+01 1.70092710e+00 5.12400329e+01 4.87044128e-01 -1.18660787e-01 4.89578869e+01 0.0007 0.0007 0.0013 8.5291 11.1907 19.8199 73.5596 82.6945 131.8552 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 73.5195 82.6582 131.8491 185.3695 227.4283 301.2150 386.4666 477.3064 731.7620 771.5648 853.5361 863.3966 921.9808 951.5031 1020.8783 1056.9192 1088.1883 1120.2477 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