Gaussian 09 GINC-KIMIK2132 CBGUSER 000074476 EM64L-G09RevD.01 6-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 221.05242239999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,7,5,6,3,4,1,2,8/E:(8,9)(10,11)(12,13)/CRV:2.3,3.3/rA:17FFFFFFFOCCCC3C3CHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s8s10;s7s11s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22045.inp" -scrdir="/scratch/" chk=000074476.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 000074476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 19 16 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 8 9 9 10 11 12 14 14 14 9 9 10 10 11 11 13 12 14 10 11 12 13 13 15 16 17 1.3595 1.3415 1.3541 1.3482 1.3539 1.3478 1.3417 1.3605 1.4213 1.5205 1.5203 1.4908 1.4887 1.3377 1.0949 1.0942 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 12 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 8 8 10 7 7 11 8 8 8 15 15 16 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 2 10 11 10 11 11 4 9 12 9 12 12 6 9 13 9 13 13 10 13 13 11 12 12 15 16 17 16 17 17 111.5108 107.4377 109.1367 109.1343 113.2802 113.2772 104.4825 108.022 110.6647 111.1164 111.4171 115.3987 100.0815 108.0105 110.7041 111.0751 111.5094 115.1573 100.2615 121.9406 127.0001 111.0587 124.7021 124.4122 110.8853 111.0369 107.964 111.4012 107.8256 110.4427 108.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 14 14 12 12 12 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 4 4 9 9 5 5 6 6 9 9 8 8 10 10 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 10 13 15 16 17 3 4 12 3 4 12 3 4 12 5 6 13 5 6 13 5 6 13 8 13 8 13 8 13 7 12 7 12 7 12 7 11 7 11 59.6742 -120.0026 -70.4801 171.5189 53.0696 160.4414 40.2348 -82.292 40.7973 -79.4094 158.0639 -82.945 156.8483 34.3216 -160.4609 -40.1807 82.2107 -40.8203 79.4599 -158.1487 82.9239 -156.7959 -34.4045 -84.4942 95.2292 38.9076 -141.3691 158.5761 -21.7005 84.4724 -95.3041 -38.6938 141.5297 -158.4749 21.7486 -0.0917 179.6856 -179.7977 -0.0205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 102 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= 4095 NPrTT= 22039 LenC2= 3788 LenP2D= 13439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.59D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00319 0.00401 0.01283 0.01598 0.02030 0.04878 0.05345 0.07166 0.07723 0.09021 0.09176 0.10389 0.10851 0.11054 0.11306 0.12262 0.13224 0.14319 0.15484 0.16038 0.16293 0.17505 0.19855 0.24739 0.24987 0.25335 0.26946 0.29733 0.31357 0.32090 0.33840 0.34272 0.34340 0.36344 0.40344 0.47810 0.50013 0.51956 0.53642 0.54744 0.55212 0.56413 0.56770 0.59302 RFO step: Lambda=-1.39849267D-08. 1 2 0.00058459 0.00000034 0.00000066 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A31 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 D37 D38 D39 2.66867 2.65191 2.70606 2.69657 2.70587 2.68704 2.59946 2.56922 2.81797 2.97875 2.97990 2.85717 2.81641 2.59049 2.08173 2.07455 2.08333 2.08828 1.87676 1.91855 1.92303 1.95232 1.96167 1.83189 1.83621 1.93500 1.95131 1.94050 1.96290 1.84034 1.83516 1.92854 1.96948 1.94863 1.97645 1.80867 2.20541 2.16285 1.91445 2.09891 2.18413 1.99958 1.91857 1.81323 1.92838 1.93606 1.93321 1.93120 -0.04872 3.12959 -1.21156 2.99900 0.92732 2.31545 0.27924 -1.85280 0.23183 -1.80438 2.34677 -1.90005 2.34692 0.21488 -2.32205 -0.28616 1.84690 -0.22931 1.80657 -2.34355 1.89648 -2.35082 -0.21776 -1.13651 1.97272 0.92486 -2.24909 3.04240 -0.13156 1.17319 -1.93424 -0.90912 2.26664 -3.02355 0.15220 -0.00953 3.09597 -3.11972 -0.01421 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00003 0.00005 0.00008 -0.00009 -0.00003 -0.00004 0.00017 -0.00011 -0.00010 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00006 0.00005 0.00006 0.00000 -0.00002 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00007 0.00002 -0.00001 -0.00004 0.00006 -0.00003 0.00001 0.00003 -0.00005 -0.00010 -0.00008 -0.00007 0.00005 0.00014 0.00005 -0.00089 -0.00059 -0.00074 -0.00070 -0.00068 0.00042 0.00043 0.00045 0.00044 0.00045 0.00046 0.00034 0.00034 0.00036 -0.00052 -0.00049 -0.00043 -0.00055 -0.00052 -0.00046 -0.00045 -0.00042 -0.00037 0.00011 -0.00016 0.00008 -0.00019 0.00005 -0.00022 0.00021 0.00031 0.00024 0.00034 0.00015 0.00025 -0.00018 -0.00029 0.00008 -0.00002 0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00001 0.00003 0.00005 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00006 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00033 -0.00037 0.00019 0.00022 0.00021 -0.00010 -0.00009 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 0.00001 -0.00001 0.00006 0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00006 0.00007 0.00011 0.00009 0.00012 0.00008 0.00011 0.00008 0.00008 0.00005 0.00004 0.00002 0.00002 -0.00005 -0.00005 -0.00009 -0.00008 0.00011 -0.00009 -0.00007 0.00007 0.00011 -0.00015 -0.00004 -0.00002 0.00021 -0.00007 -0.00007 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00008 0.00004 0.00006 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00008 0.00007 0.00009 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00011 -0.00008 -0.00003 0.00003 0.00013 0.00004 -0.00122 -0.00096 -0.00054 -0.00048 -0.00047 0.00033 0.00034 0.00036 0.00032 0.00034 0.00036 0.00022 0.00024 0.00026 -0.00051 -0.00050 -0.00037 -0.00054 -0.00053 -0.00040 -0.00045 -0.00044 -0.00031 0.00018 -0.00005 0.00016 -0.00007 0.00013 -0.00010 0.00030 0.00040 0.00029 0.00039 0.00017 0.00027 -0.00023 -0.00034 -0.00001 -0.00011 2.66878 2.65182 2.70599 2.69664 2.70597 2.68689 2.59941 2.56921 2.81819 2.97868 2.97982 2.85717 2.81644 2.59051 2.08171 2.07455 2.08330 2.08828 1.87675 1.91854 1.92295 1.95237 1.96174 1.83188 1.83620 1.93504 1.95133 1.94048 1.96290 1.84034 1.83517 1.92848 1.96940 1.94870 1.97654 1.80865 2.20541 2.16287 1.91442 2.09893 2.18414 1.99955 1.91846 1.81315 1.92835 1.93609 1.93334 1.93124 -0.04994 3.12864 -1.21210 2.99852 0.92685 2.31578 0.27958 -1.85244 0.23216 -1.80404 2.34713 -1.89983 2.34716 0.21514 -2.32256 -0.28666 1.84653 -0.22985 1.80605 -2.34395 1.89604 -2.35126 -0.21807 -1.13634 1.97266 0.92502 -2.24916 3.04253 -0.13166 1.17348 -1.93385 -0.90883 2.26703 -3.02338 0.15247 -0.00976 3.09564 -3.11972 -0.01432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.002134 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 8 9 9 10 11 12 14 14 14 9 9 10 10 11 11 13 12 14 10 11 12 13 13 15 16 17 1.4122 1.4033 1.432 1.427 1.4319 1.4219 1.3756 1.3596 1.4912 1.5763 1.5769 1.5119 1.4904 1.3708 1.1016 1.0978 1.1025 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A31 12 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 8 8 10 7 7 11 8 8 8 15 15 16 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 2 10 11 10 11 11 4 9 12 9 12 12 6 9 13 9 13 13 10 13 13 11 12 12 15 16 17 16 17 17 119.6497 107.5305 109.925 110.1815 111.8598 112.3957 104.9594 105.2073 110.8675 111.802 111.1824 112.4661 105.4439 105.1471 110.4971 112.8428 111.6483 113.2424 103.6289 126.3604 123.9223 109.6898 120.2586 125.1415 114.5677 109.9258 103.8902 110.4878 110.928 110.7646 110.6496 -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 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 D37 D38 14 14 12 12 12 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 4 4 9 9 5 5 6 6 9 9 8 8 10 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 13 15 16 17 3 4 12 3 4 12 3 4 12 5 6 13 5 6 13 5 6 13 8 13 8 13 8 13 7 12 7 12 7 12 7 11 7 -2.7914 179.3125 -69.4174 171.83 53.1313 132.6657 15.9992 -106.1577 13.2831 -103.3833 134.4598 -108.8651 134.4685 12.3116 -133.0434 -16.3959 105.8195 -13.1386 103.5089 -134.2757 108.6606 -134.6919 -12.4765 -65.1175 113.0284 52.9906 -128.8635 174.3164 -7.5377 67.2186 -110.8239 -52.0885 129.869 -173.2368 8.7207 -0.546 177.3862 -178.7467 -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|-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 0 221.05242239999995 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-0.00012 -0.00010 -0.00024 -0.00046 0.00001 -0.00002 -0.00017 -0.00001 -0.00024 -0.00035 0.00005 0.01643 -0.00687 -0.04268 -0.01311 0.09500 0.01852 -0.04494 0.04588 0.00883 -0.03583 0.02143 -0.00709 0.00115 -0.03467 0.11329 0.07710 -0.12055 -0.03854 0.04700 -0.00832 -0.03106 0.03459 0.00879 0.02624 -0.04939 0.00113 0.02167 -0.00116 0.00170 0.02119 -0.16988 -0.05977 -0.01784 -0.09631 -0.01046 0.00485 -0.00597 -0.00730 0.00845 -0.01773 -0.05446 0.01151 -0.00510 0.03470 -0.08511 0.02260 -0.10245 -0.05062 -0.02185 -0.07739 -0.02058 -0.00767 -0.02854 -0.03904 -0.02685 -0.02328 -0.01433 -0.00246 0.06270 0.02141 0.02585 0.04567 -0.02753 0.02496 -0.02593 0.09302 0.06106 -0.01564 0.11516 -0.04415 0.05390 -0.13344 -0.05927 -0.02438 -0.00370 0.02431 -0.13155 -0.05350 0.14776 0.07388 -0.23933 -0.04052 -0.42370 -0.13440 -0.10757 0.16995 -0.12316 -0.15923 -0.48625 0.13569 0.24266 0.94699 -0.41508 0.16004 -0.23032 0.30807 -0.26724 -0.14277 0.09778 -0.21788 0.06843 -0.26071 -0.21279 0.03357 0.01123 0.01265 0.02880 -0.03027 0.02282 -0.01417 0.04102 0.01098 -0.00215 -0.00226 -0.01286 0.01945 0.00642 0.00141 0.00106 -0.00036 -0.00034 0.00075 0.00213 -0.00153 -0.00267 0.00009 -0.00006 0.00001 0.00017 -0.00002 0.00004 -0.00007 -0.00077 0.00018 -0.00018 0.00026 0.00003 -0.00054 0.00427 0.00078 0.00119 0.00042 -0.00073 -0.00313 -0.00392 -0.00039 -0.00390 0.00411 0.00650 -0.00102 0.00491 0.00873 -0.01195 0.00373 0.00399 -0.01810 0.00881 0.00078 0.00306 -0.01660 0.04900 0.03640 -0.05828 -0.03702 0.03299 -0.00960 -0.02654 0.03006 0.00151 0.01633 -0.03194 0.01845 0.01662 -0.01000 -0.00747 0.03305 -0.14411 -0.04696 -0.00492 -0.14257 -0.07062 0.12360 -0.01017 -0.23041 0.00386 -0.51389 -1.26847 -0.09361 0.23034 0.33338 -1.02146 0.64159 -1.13808 -0.24342 -0.15615 -0.71875 -0.05999 -0.00190 -0.29559 -0.25560 -0.20144 -0.27189 -0.22550 0.09678 0.17033 0.22773 0.20120 0.01633 -0.10590 0.08869 -0.09371 0.30122 -0.03312 -0.06031 0.33471 -0.35275 -0.22822 -0.44852 0.06336 -0.10103 -0.21767 -0.17855 0.19651 0.06630 -0.46481 -0.68912 0.86849 0.99008 0.44154 -0.02593 0.79796 -0.56682 -0.20877 0.19544 0.76328 -0.31744 -0.62432 -1.63564 0.82106 -0.28109 0.13537 -0.44967 0.24410 0.41731 0.16521 -0.35628 0.41367 -0.20352 -0.09239 0.42543 -0.04406 0.06262 -0.06074 -0.26462 0.05192 0.04674 -0.01690 -0.00492 -0.02398 -0.00276 0.05960 -0.18268 0.00816 0.04863 -0.00058 -0.00856 0.00273 -0.01507 -0.00189 -0.01973 -0.00314 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 O 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 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 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 O 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 1.13098 0.86124 1.02911 0.90734 1.41049 1.41723 1.10626 0.47850 0.48493 0.29596 1.13096 0.86126 1.02930 0.90418 1.31442 1.26676 1.35884 0.41106 0.38461 0.45174 1.13096 0.86127 1.02653 0.91113 1.41030 1.39563 1.13352 0.47732 0.47324 0.31019 1.13096 0.86126 1.02857 0.90687 1.37331 1.24902 1.31586 0.45064 0.37746 0.42493 1.13097 0.86126 1.02820 0.90810 1.40621 1.42065 1.10999 0.48279 0.48349 0.29412 1.13096 0.86126 1.02919 0.90599 1.20337 1.37913 1.35521 0.34973 0.45551 0.45029 1.13097 0.86128 1.03157 0.90845 1.42851 1.10995 1.38838 0.47136 0.30812 0.47351 1.13224 0.85945 0.94264 0.89601 0.97369 1.33976 1.15252 0.13799 0.43342 0.34254 1.17443 0.81378 0.79542 0.31495 0.89790 0.86898 0.71709 0.08404 0.07823 0.06378 1.17439 0.81384 0.78986 0.32064 0.93426 0.85568 0.70708 0.10864 0.09390 0.03661 1.17440 0.81388 0.79288 0.31080 0.82358 0.94398 0.72683 0.08945 0.08889 0.05509 1.17424 0.81408 0.76614 0.25424 0.83221 0.91962 0.85783 -0.04566 0.05838 0.22078 1.17426 0.81406 0.76990 0.24580 0.94957 0.73365 0.89052 0.05683 0.01879 0.16778 1.17426 0.81429 0.74805 0.69043 0.88008 0.96862 0.82744 0.15437 0.17432 0.12134 0.51750 0.22872 0.51419 0.23184 0.51549 0.24979 -3.1345 0.4673 1.2174 3.3950 -71.2424 -81.8843 -80.0880 -0.0616 -4.5549 1.2135 6.4958 -4.1460 -2.3497 -0.0616 -4.5549 1.2135 -25.2855 -3.4431 -4.7300 7.3207 -0.6220 11.5402 4.3760 3.3331 1.1499 -2.9882 -1086.0293 -769.1595 -325.1009 -8.3070 -20.5931 8.2426 2.6320 8.7682 -2.6909 -337.8912 -266.0854 -180.1410 6.0199 0.4331 -0.8043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.05242239999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,5,6,3,4,1,2,8/E:(8,9)(10,11)(12,13)/CRV:2.3,3.3/rA:17FFFFFFFOCCCC3C3CHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s8s10;s7s11s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.271017 0.000000 3.543130 2.626935 0.000000 2.599624 3.332278 2.271306 0.000000 3.544633 2.630690 3.828012 4.710974 0.000000 2.616031 3.343716 4.716478 4.459699 2.266311 0.000000 4.475541 4.789335 4.566956 4.696898 3.072969 2.957064 0.000000 4.537582 4.839510 3.140541 3.065596 4.561249 4.703644 2.921365 0.000000 1.412200 1.403329 2.478577 2.479198 2.473490 2.482499 3.728969 3.783270 0.000000 2.448715 2.470074 1.431987 1.426965 3.406047 3.631611 3.692327 2.563554 1.576286 0.000000 2.453046 2.478339 3.412726 3.629873 1.431882 1.421921 2.485876 3.704514 1.576895 2.500906 0.000000 3.319022 3.568780 2.438196 2.443590 3.363005 3.495953 2.437655 1.359574 2.457634 1.511948 2.408172 0.000000 3.276457 3.531347 3.324830 3.447686 2.434835 2.432216 1.375573 2.409940 2.411513 2.358350 1.490382 1.370830 0.000000 5.145409 5.408233 3.201307 2.973835 5.709109 5.903962 4.409646 1.491207 4.505888 2.995297 4.855291 2.465367 3.756889 0.000000 4.897569 5.540646 3.550928 2.574370 6.138018 5.985794 4.871043 2.134695 4.556289 3.098167 5.096549 2.838288 4.125237 1.101605 0.000000 6.185758 6.431945 4.172435 4.057009 6.493066 6.727035 4.842520 2.053011 5.524085 4.047441 5.705365 3.304015 4.460143 1.097803 1.811808 0.000000 5.195629 5.048763 2.555442 2.938444 5.622587 6.151270 4.883718 2.142407 4.407046 2.847898 4.950588 2.738444 4.060310 1.102450 1.813851 1.809470 0.000000 0.8751217 0.6462551 0.4772151 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= 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 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 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= 4095 NPrTT= 22039 LenC2= 3745 LenP2D= 13197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 17 MxSgA2= 17. 1 Closed 1 0 1 -1003.32143411707 -1003.28783864393 0.033595473139 -1003.46221640603 -0.174377762101 -1003.46858559903 -0.006369193003 -1003.47528025010 -0.006694651065 -1003.47634471053 -0.001064460434 -1003.47641472961 -0.000070019078 -1003.47641951929 -0.000004789681 -1003.47636514356 0.000054375728 -1003.47636535149 -0.000000207929 -1003.47636534085 0.000000010641 -1003.47636539568 -0.000000054825 -1003.47636539619 -0.000000000515 -1003.47636539625 -0.000000000063 -1003.47636539626 -0.000000000009 -1003.47636539627 -0.000000000003 -1003.47636540 16 1.001020417799e+03 -4.583064379697e+03 1.475112347847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 4160749568 MDV= 4103082447 LenX= 4103082447 LenY= 4103060690 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23322389e+00 1.83869611e-01 4.78973438e-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 8 6 6 6 6 6 6 1 1 1 0.007932733 -0.002776173 -0.048676379 0.031309150 -0.036616716 0.028000311 -0.009013852 -0.020698738 0.058104772 -0.024317197 -0.035028422 -0.029831422 0.013298607 0.001324438 0.058464510 0.042982665 0.021907192 -0.023335087 0.003525072 0.026586450 -0.000110076 0.013029146 0.018352409 -0.022586818 -0.006865173 0.002501645 0.010692263 0.016979532 0.034934746 -0.017579994 -0.029926735 0.005164315 -0.022869645 -0.024971481 -0.001767678 -0.009378429 -0.000760626 -0.000598319 -0.005712878 -0.032444673 -0.009086621 0.019480183 -0.000212381 -0.007183409 0.003141202 -0.002836262 0.002148946 -0.003866603 0.002291476 0.000835935 0.006064090 0.058464510 0.022652290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.51693230492 -1003.51695347496 -0.000021170035 -1003.51695335775 0.000000117214 -1003.51695355179 -0.000000194046 -1003.51695355220 -0.000000000404 -1003.51695355864 -0.000000006441 -1003.51695355867 -0.000000000029 -1003.51695355867 -0.000000000005 -1003.51695356 8 9.994672954088e+02 -4.497397522825e+03 1.433646459624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 4160749568 MDV= 4103082447 LenX= 4103082447 LenY= 4103060690 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 O 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 1.13104 0.86121 1.03216 0.91897 1.40647 1.35783 1.13970 0.47974 0.45802 0.34915 1.13104 0.86121 1.03248 0.91742 1.32701 1.31341 1.26555 0.43460 0.43100 0.41617 1.13104 0.86123 1.03026 0.92229 1.40131 1.36842 1.13191 0.48200 0.46875 0.35346 1.13103 0.86124 1.02953 0.92300 1.33597 1.28452 1.28388 0.44993 0.42431 0.43219 1.13105 0.86123 1.03119 0.92008 1.30794 1.40257 1.18995 0.43920 0.48216 0.38572 1.13104 0.86123 1.03150 0.91864 1.29070 1.39914 1.21320 0.42689 0.47983 0.39450 1.13101 0.86126 1.03270 0.91376 1.43331 1.08479 1.39272 0.47706 0.31699 0.48324 1.13232 0.85936 0.94936 0.89170 0.96248 1.18064 1.28787 0.14438 0.35373 0.45298 1.17467 0.81380 0.79076 0.39360 0.86826 0.84417 0.67558 0.09016 0.08455 0.05768 1.17468 0.81379 0.78763 0.43435 0.88520 0.83142 0.67343 0.08069 0.08088 0.06645 1.17464 0.81389 0.78736 0.39858 0.80949 0.91309 0.68105 0.07664 0.09165 0.06843 1.17432 0.81418 0.77462 0.22952 0.82342 0.90125 0.85188 -0.04546 0.05799 0.21052 1.17431 0.81414 0.76657 0.29281 0.93091 0.70715 0.90601 0.02043 0.01099 0.20371 1.17437 0.81427 0.75390 0.70357 0.77720 0.86273 0.98794 0.10417 0.13713 0.18929 0.50938 0.23385 0.51101 0.23181 0.51002 0.23365 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 O C C C C C C H H H -0.134303 -0.129875 -0.150677 -0.155600 -0.151088 -0.146679 -0.126823 -0.214833 0.206771 0.171482 0.185180 0.207761 0.172975 -0.504571 0.256770 0.257179 0.256332 0.00000 -1.91735029e+00 -9.57681066e-02 1.09278107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8734 -0.2434 0.2778 4.8874 -68.7413 -85.1128 -79.7725 0.5063 -1.4398 0.3972 9.1342 -7.2373 -1.8969 0.5063 -1.4398 0.3972 -59.5008 -18.7998 -21.9642 5.1243 -9.7381 -1.3396 -3.5792 -1.0797 -6.3266 -0.1455 -1173.4473 -847.0583 -316.2721 -24.4213 20.8910 -10.0222 19.8301 48.6251 18.8398 -382.7710 -286.4876 -193.8873 8.6906 15.1948 -5.1308 0 -1003.5169536 6.152E-9 2.219E-5 6.7910653,-5.3807382,-1.410327,0.3763846,-1.0704885,0.2952748 C01 [X(C6H3F7O1)] -1.9173503 -0.0957681 0.1092781 @ 0.000005195 -0.000012180 -0.000023865 -0.000017109 0.000011281 -0.000018484 -0.000000014 0.000006504 -0.000021532 -0.000007268 -0.000006552 -0.000008460 0.000009463 0.000001766 0.000024108 -0.000022066 -0.000016740 0.000040762 0.000002620 -0.000017175 0.000000958 0.000039321 0.000040187 -0.000002366 0.000002794 -0.000003702 0.000054462 0.000005851 0.000004192 0.000031961 0.000020420 -0.000007735 -0.000074851 -0.000000289 -0.000005341 -0.000002689 0.000002461 0.000020836 0.000005296 -0.000048073 -0.000052952 0.000006511 0.000000671 0.000014805 -0.000002873 0.000003597 0.000009539 -0.000005147 0.000002425 0.000013267 -0.000003790 221.05242239999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,5,6,3,4,1,2,8/E:(8,9)(10,11)(12,13)/CRV:2.3,3.3/rA:17FFFFFFFOCCCC3C3CHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s8s10;s7s11s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074476 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H3F7O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 221.05242239999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,7,5,6,3,4,1,2,8/E:(8,9)(10,11)(12,13)/CRV:2.3,3.3/rA:17FFFFFFFOCCCC3C3CHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s8s10;s7s11s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23683.inp" -scrdir="/scratch/" chk=000074476-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 000074476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 19 16 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000054 0.024416 0.009085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.7667742228 146 348 146 55 55 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 0 221.05242239999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,5,6,3,4,1,2,8/E:(8,9)(10,11)(12,13)/CRV:2.3,3.3/rA:17FFFFFFFOCCCC3C3CHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s8s10;s7s11s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.271018 0.000000 3.543130 2.626936 0.000000 2.599623 3.332278 2.271306 0.000000 3.544633 2.630691 3.828013 4.710974 0.000000 2.616030 3.343716 4.716479 4.459698 2.266311 0.000000 4.475541 4.789335 4.566957 4.696897 3.072969 2.957064 0.000000 4.537582 4.839511 3.140542 3.065595 4.561249 4.703644 2.921365 0.000000 1.412200 1.403330 2.478578 2.479198 2.473489 2.482498 3.728969 3.783270 0.000000 2.448715 2.470075 1.431988 1.426965 3.406047 3.631610 3.692327 2.563554 1.576286 0.000000 2.453046 2.478339 3.412727 3.629873 1.431883 1.421921 2.485876 3.704514 1.576894 2.500906 0.000000 3.319022 3.568780 2.438197 2.443589 3.363005 3.495953 2.437656 1.359574 2.457634 1.511947 2.408173 0.000000 3.276457 3.531348 3.324831 3.447686 2.434835 2.432215 1.375573 2.409940 2.411513 2.358350 1.490383 1.370831 0.000000 5.145409 5.408234 3.201307 2.973835 5.709109 5.903961 4.409646 1.491207 4.505889 2.995297 4.855292 2.465367 3.756889 0.000000 4.897569 5.540646 3.550928 2.574370 6.138018 5.985794 4.871043 2.134695 4.556289 3.098167 5.096549 2.838287 4.125237 1.101605 0.000000 6.185758 6.431946 4.172435 4.057009 6.493067 6.727035 4.842521 2.053012 5.524086 4.047442 5.705365 3.304015 4.460143 1.097803 1.811808 0.000000 5.195628 5.048763 2.555441 2.938444 5.622586 6.151269 4.883718 2.142407 4.407046 2.847898 4.950588 2.738444 4.060310 1.102450 1.813851 1.809470 0.000000 C6H3F7O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.05242239999995 AuxInfo=1/0/N:14,13,12,11,10,9,7,5,6,3,4,1,2,8/E:(8,9)(10,11)(12,13)/CRV:2.3,3.3/rA:17FFFFFFFOCCCC3C3CHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s8s10;s7s11s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.8751216 0.6462550 0.4772151 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= 4095 NPrTT= 22039 LenC2= 3745 LenP2D= 13197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 17 MxSgA2= 17. 1 Closed 1 0 1 -1003.33063670064 -1003.22172365578 0.108913044864 -1003.49595022964 -0.274226573858 -1003.49863479381 -0.002684564176 -1003.51476433323 -0.016129539411 -1003.51686203732 -0.002097704090 -1003.51701680927 -0.000154771951 -1003.51702640371 -0.000009594448 -1003.51701921035 0.000007193365 -1003.51701928687 -0.000000076521 -1003.51701936815 -0.000000081276 -1003.51701939108 -0.000000022933 -1003.51701939660 -0.000000005517 -1003.51701939669 -0.000000000088 -1003.51701939671 -0.000000000023 -1003.51701939672 -0.000000000013 -1003.51701940 16 9.994669875043e+02 -4.497396824421e+03 1.433646043297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255546. IVT= 84812 IEndB= 84812 NGot= 4160749568 MDV= 4103082211 LenX= 4103082211 LenY= 4103060454 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= 10731 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176115. 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= 10731 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= 9.27D-15 1.85D-09 XBig12= 1.84D+02 1.11D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.27D-15 1.85D-09 XBig12= 9.92D+01 2.63D+00. 51 vectors produced by pass 2 Test12= 9.27D-15 1.85D-09 XBig12= 3.29D-01 9.27D-02. 51 vectors produced by pass 3 Test12= 9.27D-15 1.85D-09 XBig12= 1.97D-04 2.50D-03. 49 vectors produced by pass 4 Test12= 9.27D-15 1.85D-09 XBig12= 1.37D-07 4.96D-05. 8 vectors produced by pass 5 Test12= 9.27D-15 1.85D-09 XBig12= 3.98D-11 6.84D-07. 3 vectors produced by pass 6 Test12= 9.27D-15 1.85D-09 XBig12= 1.35D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.445 3.969 69.399 0.844 -0.928 54.254 172.822 22.257 125.280 2.092 -3.251 101.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT433.200S Tue Jun 6 16:10:05 2017 -24.33501 -24.33274 -24.33115 -24.33070 -24.33017 -24.31672 -24.31400 -18.86323 -10.13885 -10.13666 -10.12796 -10.05131 -10.04869 -9.99179 -1.20295 -1.18399 -1.17472 -1.16397 -1.14342 -1.13211 -1.11750 -1.04224 -0.86501 -0.73797 -0.71881 -0.68220 -0.61540 -0.60256 -0.56616 -0.55481 -0.53526 -0.53253 -0.51994 -0.51213 -0.51051 -0.50406 -0.46405 -0.43825 -0.43614 -0.41387 -0.40886 -0.40854 -0.40507 -0.39307 -0.39159 -0.39026 -0.38815 -0.37266 -0.37095 -0.36767 -0.36245 -0.35915 -0.33689 -0.32491 -0.26228 -0.11479 -0.06897 -0.06207 -0.01031 0.00112 0.03335 0.04727 0.06508 0.06929 0.09694 0.11823 0.12958 0.13219 0.13944 0.15738 0.18763 0.19665 0.20426 0.22974 0.23569 0.24530 0.25450 0.26991 0.29857 0.32452 0.33760 0.35070 0.36049 0.37507 0.40014 0.41371 0.42210 0.44346 0.46365 0.47689 0.48304 0.53607 0.68059 0.69510 0.70678 0.72505 0.73623 0.75299 0.77695 0.78018 0.81761 0.82822 0.83807 0.87827 0.90939 0.93617 0.95794 0.96574 0.97906 0.99417 1.00152 1.01026 1.04572 1.06233 1.08445 1.11390 1.13066 1.13751 1.15178 1.17360 1.18273 1.20431 1.23133 1.26666 1.68960 1.70731 1.86798 1.89100 1.91831 1.93519 2.01881 2.12698 22.13418 22.35213 22.40227 22.47053 22.48340 22.58988 41.48424 52.85455 52.91558 52.92578 52.95763 52.96032 52.97361 53.02721 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 O C C C C C C H H H -0.134279 -0.129864 -0.150604 -0.155531 -0.151065 -0.146663 -0.126814 -0.214837 0.206787 0.170958 0.185125 0.208097 0.172950 -0.504580 0.256775 0.257177 0.256366 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 F O C C C C C C -0.134279 -0.129864 -0.150604 -0.155531 -0.151065 -0.146663 -0.126814 -0.214837 0.206787 0.170958 0.185125 0.208097 0.172950 0.265739 0.00000 -1.91939181e+00 9.91185933e-02 -5.84155965e-02 9.54453652e+01 3.96942325e+00 6.93986417e+01 8.43658511e-01 -9.27962386e-01 5.42540216e+01 0.0009 0.0009 0.0010 3.9216 8.5142 11.4060 28.6231 64.0709 85.4220 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 28.5938 64.0643 85.4033 153.1188 173.2641 178.5930 212.5546 222.1459 245.9595 247.8442 286.5366 288.2038 306.1578 329.6730 384.8418 389.3821 439.3573 455.8693 530.6531 555.7549 567.5340 589.8212 651.1909 796.0479 853.4658 905.4623 954.1482 959.8800 981.5181 1041.5250 1051.3181 1082.9528 1113.0687 1150.1971 1168.8171 1189.7042 1318.9220 1337.2273 1445.6894 1464.6851 1468.9018 1685.0611 3013.3262 3125.0598 3161.8735 18.1563 3.0571 4.8040 2.0807 4.8033 2.5164 14.9931 17.4291 16.2007 16.8995 16.7253 15.6663 16.8308 6.1721 15.6166 14.4169 8.5135 14.2038 14.7328 15.0290 16.7742 15.9422 12.7512 10.4305 11.0479 11.2609 12.3859 12.9278 13.0253 12.7779 13.0507 10.0544 1.2382 1.8616 5.2841 5.9044 8.3604 8.8529 1.2108 1.0510 1.0548 11.3033 1.0294 1.1066 1.1051 0.0087 0.0074 0.0206 0.0287 0.0850 0.0473 0.3991 0.5068 0.5774 0.6116 0.8091 0.7667 0.9295 0.3952 1.3627 1.2879 0.9683 1.7391 2.4443 2.7349 3.1833 3.2677 3.1858 3.8943 4.7413 5.4396 6.6437 7.0179 7.3932 8.1668 8.4987 6.9474 0.9038 1.4511 4.2532 4.9238 8.5687 9.3271 1.4909 1.3285 1.3409 18.9099 5.5074 6.3675 6.5093 0.0600 4.9893 1.2074 0.7154 3.9153 5.6999 2.5829 0.2249 0.7074 0.2216 3.8564 1.7660 0.5174 15.6954 2.5178 5.5088 2.0543 0.7655 13.8958 6.3774 6.1141 3.6906 2.2130 4.1379 55.4237 221.0716 226.2339 1.8921 296.3126 23.5982 99.8398 135.4683 0.4123 34.4861 85.6830 42.4491 368.8976 19.4932 23.6210 25.1308 22.9683 138.4927 30.1312 14.3200 8.1922 9 9 9 9 9 9 9 8 6 6 6 6 6 6 1 1 1 0.18 -0.27 0.25 -0.11 0.17 0.35 -0.20 -0.19 -0.25 0.10 0.16 -0.31 0.24 0.11 -0.23 -0.18 -0.03 -0.29 -0.02 0.01 0.21 0.00 0.01 0.19 0.01 -0.01 0.10 -0.02 0.00 -0.09 0.01 0.02 -0.08 0.00 0.01 0.08 -0.01 0.01 0.09 -0.01 0.02 0.08 0.03 0.08 0.03 -0.01 0.01 0.09 -0.05 -0.04 0.03 -0.04 0.00 0.00 0.02 0.00 -0.01 0.03 0.03 0.07 -0.02 -0.03 0.08 0.08 -0.01 -0.05 -0.06 0.01 -0.07 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.32 0.07 0.35 -0.52 -0.01 -0.05 -0.12 -0.06 -0.31 -0.58 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.11 0.04 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