Gaussian 09 GINC-KIMIK2075 CBGUSER 000078584 EM64L-G09RevD.01 13-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 213.15920959999988 0 1 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19112.inp" -scrdir="/scratch/" chk=000078584.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 2 2 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 1 1 2 3 4 5 5 6 6 7 7 7 7 8 8 9 12 12 13 13 14 8 10 9 11 11 10 12 10 13 8 9 15 16 17 18 11 14 19 14 20 21 1.8193 1.7657 1.3535 1.3497 1.3495 1.3541 1.3492 1.3541 1.349 1.529 1.5008 1.097 1.0973 1.0955 1.0961 1.3367 1.38 1.0847 1.38 1.0848 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 8 10 10 8 8 8 9 9 15 1 1 1 7 7 17 2 2 7 1 1 5 3 3 4 5 5 14 6 6 14 12 12 13 1 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 12 13 9 15 16 15 16 16 7 17 18 17 18 18 7 11 11 5 6 6 4 9 9 14 19 19 14 20 20 13 21 21 99.7309 115.5883 115.5756 113.3506 108.531 109.6019 107.8767 111.058 106.1202 112.6237 109.0732 108.6814 108.7379 109.9624 107.6362 117.8586 117.7613 124.3757 117.1583 117.1439 125.6977 119.6584 119.6723 120.6691 123.7417 115.2956 120.9627 123.7625 115.2927 120.9448 115.6343 122.1788 122.187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 10 10 10 8 8 12 12 10 10 13 13 10 10 9 9 9 15 15 15 16 16 16 8 8 15 15 16 16 2 2 7 7 5 5 19 19 6 6 20 20 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 10 10 10 10 12 12 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 7 17 18 5 6 1 6 14 19 1 5 14 20 1 17 18 1 17 18 1 17 18 2 11 2 11 2 11 3 4 3 4 13 21 13 21 12 21 12 21 -179.9989 59.1821 -57.9026 -60.0031 119.9082 179.9098 0.0069 0.0191 -179.991 -179.9205 -0.0176 0.0032 -179.9943 60.6767 -178.3125 -60.6933 -179.4985 -58.4878 59.1314 -64.0168 56.994 174.6132 60.0402 -120.7362 -60.1571 119.0666 -176.0572 3.1664 -0.3956 179.7089 -179.6199 0.4846 -0.0314 179.9914 179.9792 0.002 0.0195 179.9967 -179.9831 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4584 LenP2D= 15105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.84D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00364 0.00634 0.01215 0.01664 0.02301 0.02347 0.02359 0.02367 0.02396 0.02448 0.02928 0.03025 0.04048 0.04966 0.05173 0.05372 0.05476 0.09602 0.11213 0.12835 0.13691 0.15778 0.15984 0.16015 0.19206 0.21242 0.21814 0.22272 0.23109 0.24024 0.24789 0.24986 0.25135 0.25230 0.25707 0.26699 0.29372 0.32362 0.33934 0.34021 0.34120 0.34477 0.35422 0.35557 0.35765 0.36474 0.45835 0.46531 0.50089 0.50852 0.52254 0.54423 0.54665 0.55118 0.56281 0.61866 RFO step: Lambda=-3.81349533D-08. 1 2 3 0.00208011 0.00000283 0.00000000 0.00000138 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A32 A33 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 D40 3.58494 3.42730 2.66650 2.60078 2.61781 2.58366 2.58115 2.58712 2.57447 2.91794 2.83483 2.09531 2.08692 2.07922 2.07869 2.54992 2.66843 2.07029 2.67661 2.07007 2.06443 1.74732 2.02309 2.02391 1.98377 1.87404 1.93406 1.89335 1.90693 1.86743 1.90760 1.88075 1.88479 1.93687 1.95488 1.89679 2.00634 2.04803 2.22875 2.07861 1.99529 2.20929 1.94527 2.19135 2.14657 2.13698 2.02397 2.12224 2.13652 2.02336 2.12330 2.03658 2.12271 2.12390 3.12849 1.02207 -1.02397 -0.00282 3.13878 3.13783 -0.00378 0.00145 -3.13993 -3.13879 0.00281 0.00051 -3.14149 1.19000 -3.02136 -0.89802 -2.99911 -0.92728 1.19606 -0.96534 1.10648 -3.05336 1.01625 -2.13824 -1.06686 2.06183 -3.09688 0.03181 -0.00315 3.14043 -3.13157 0.01200 0.00141 -3.14056 -3.14041 0.00081 -0.00245 3.13952 3.13957 -0.00164 -0.00001 0.00004 -0.00001 0.00002 0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00003 0.00004 -0.00004 0.00003 0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00006 -0.00002 0.00007 0.00003 0.00001 -0.00002 0.00004 0.00006 -0.00005 -0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00126 0.00125 0.00123 -0.00044 -0.00025 0.00003 -0.00019 0.00017 0.00017 -0.00015 0.00006 0.00010 0.00002 0.00003 0.00011 0.00008 0.00001 0.00009 0.00006 0.00001 0.00009 0.00006 -0.00047 -0.00043 -0.00043 -0.00039 -0.00042 -0.00038 -0.00005 0.00012 -0.00009 0.00008 -0.00003 -0.00001 -0.00003 -0.00002 -0.00012 -0.00013 -0.00003 -0.00004 -0.00007 0.00006 -0.00001 0.00001 0.00004 -0.00014 0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00002 -0.00004 0.00004 -0.00008 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00002 -0.00015 0.00002 -0.00006 -0.00012 -0.00003 0.00009 0.00018 -0.00005 -0.00007 0.00007 0.00013 -0.00006 -0.00016 -0.00004 0.00007 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00008 0.00001 -0.00008 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00005 0.00105 0.00112 0.00100 -0.00007 -0.00012 -0.00003 0.00003 -0.00006 -0.00024 0.00010 0.00005 -0.00011 0.00010 0.00052 0.00063 0.00057 0.00065 0.00076 0.00070 0.00060 0.00071 0.00065 -0.00098 -0.00143 -0.00099 -0.00144 -0.00098 -0.00144 0.00000 -0.00049 0.00046 -0.00003 0.00000 -0.00013 0.00019 0.00006 0.00008 0.00022 -0.00014 0.00000 -0.00011 0.00008 0.00003 0.00004 0.00008 -0.00017 0.00005 0.00008 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00007 -0.00003 -0.00008 -0.00001 0.00005 0.00000 -0.00002 -0.00010 0.00005 -0.00007 -0.00018 -0.00006 0.00016 0.00021 -0.00004 -0.00009 0.00012 0.00019 -0.00011 -0.00020 -0.00007 0.00008 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00006 -0.00008 -0.00005 -0.00002 0.00007 0.00004 0.00004 -0.00009 0.00000 0.00007 -0.00008 0.00231 0.00237 0.00223 -0.00051 -0.00037 0.00000 -0.00016 0.00011 -0.00006 -0.00004 0.00011 -0.00001 0.00012 0.00055 0.00073 0.00065 0.00066 0.00085 0.00076 0.00061 0.00079 0.00071 -0.00145 -0.00187 -0.00141 -0.00183 -0.00140 -0.00181 -0.00005 -0.00037 0.00037 0.00005 -0.00002 -0.00014 0.00016 0.00004 -0.00003 0.00009 -0.00017 -0.00005 3.58484 3.42738 2.66653 2.60082 2.61789 2.58349 2.58120 2.58720 2.57440 2.91795 2.83485 2.09532 2.08689 2.07926 2.07862 2.54989 2.66835 2.07028 2.67665 2.07007 2.06441 1.74722 2.02314 2.02383 1.98359 1.87398 1.93422 1.89356 1.90689 1.86734 1.90771 1.88094 1.88468 1.93666 1.95481 1.89687 2.00634 2.04805 2.22872 2.07862 1.99524 2.20932 1.94529 2.19141 2.14649 2.13693 2.02395 2.12231 2.13656 2.02341 2.12321 2.03658 2.12278 2.12382 3.13080 1.02444 -1.02174 -0.00334 3.13841 3.13783 -0.00394 0.00156 -3.13999 -3.13883 0.00293 0.00050 -3.14137 1.19055 -3.02063 -0.89737 -2.99844 -0.92643 1.19682 -0.96473 1.10728 -3.05265 1.01480 -2.14011 -1.06828 2.06000 -3.09828 0.03000 -0.00320 3.14006 -3.13121 0.01206 0.00138 -3.14070 -3.14025 0.00085 -0.00248 3.13961 3.13941 -0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.007898 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.382362e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 6 6 7 7 7 7 8 8 9 12 12 13 13 14 8 10 9 11 11 10 12 10 13 8 9 15 16 17 18 11 14 19 14 20 21 1.8971 1.8136 1.4111 1.3763 1.3853 1.3672 1.3659 1.369 1.3623 1.5441 1.5001 1.1088 1.1043 1.1003 1.1 1.3494 1.4121 1.0956 1.4164 1.0954 1.0925 -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|-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 A32 A33 8 10 10 8 8 8 9 9 15 1 1 1 7 7 17 2 2 7 1 1 5 3 3 4 5 5 14 6 6 14 12 12 13 1 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 12 13 9 15 16 15 16 16 7 17 18 17 18 18 7 11 11 5 6 6 4 9 9 14 19 19 14 20 20 13 21 21 100.1141 115.9147 115.9613 113.6619 107.3746 110.8133 108.4808 109.259 106.9961 109.2972 107.759 107.9904 110.9743 112.0062 108.6778 114.9547 117.3435 127.6979 119.0953 114.3218 126.5828 111.4555 125.5549 122.9895 122.44 115.9648 121.5952 122.4136 115.9303 121.6561 116.6872 121.6223 121.6906 -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 = 0.0|-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 D39 10 10 10 8 8 12 12 10 10 13 13 10 10 9 9 9 15 15 15 16 16 16 8 8 15 15 16 16 2 2 7 7 5 5 19 19 6 6 20 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 8 8 8 10 10 10 10 12 12 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 7 17 18 5 6 1 6 14 19 1 5 14 20 1 17 18 1 17 18 1 17 18 2 11 2 11 2 11 3 4 3 4 13 21 13 21 12 21 12 179.2493 58.5605 -58.6694 -0.1618 179.8387 179.7842 -0.2163 0.0831 -179.9048 -179.8393 0.1613 0.0292 -179.9941 68.1818 -173.1114 -51.4529 -171.8361 -53.1292 68.5293 -55.3101 63.3968 -174.9447 58.2271 -122.5123 -61.1268 118.1339 -177.438 1.8227 -0.1806 179.9331 -179.426 0.6877 0.0805 -179.9409 -179.9323 0.0463 -0.1401 179.8813 179.8844 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.15920959999988 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.810320 0.000000 4.755456 2.635428 0.000000 4.025971 3.551531 2.333552 0.000000 2.670946 5.864328 7.341485 6.482924 0.000000 2.670788 5.400767 6.722468 6.551949 2.409789 0.000000 2.790628 2.445965 3.735029 2.873487 4.574086 5.104512 0.000000 1.819275 3.037837 4.700578 3.994158 3.122437 3.750119 1.528980 0.000000 3.228829 1.353466 2.322682 2.334087 5.493799 5.388413 1.500818 2.531657 0.000000 1.765711 5.014220 6.356014 5.788077 1.354084 1.354136 4.153864 2.741057 4.740432 0.000000 3.817018 2.303038 1.349748 1.349462 6.336597 6.098783 2.510892 3.599885 1.336689 5.500941 0.000000 3.910942 6.942196 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213.15920959999988 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.952319 0.000000 4.925585 2.800965 0.000000 4.128719 3.661418 2.282077 0.000000 2.751383 5.284465 7.167858 6.685271 0.000000 2.684935 6.207166 7.246105 6.644659 2.444311 0.000000 2.814111 2.455113 3.837547 3.021090 4.432238 5.406898 0.000000 1.897071 3.017213 4.823827 4.171677 2.891022 4.129359 1.544110 0.000000 3.309846 1.411052 2.423763 2.403194 5.206001 5.876027 1.500128 2.548323 0.000000 1.813647 5.142946 6.533673 5.937987 1.367213 1.369045 4.236231 2.845453 4.846900 0.000000 3.908848 2.358169 1.376273 1.385285 6.208963 6.439284 2.558663 3.665543 1.349359 5.611424 0.000000 4.001853 6.509274 8.441245 8.023526 1.365884 2.783082 5.785842 4.241980 6.538137 2.316719 7.538035 0.000000 3.954419 7.265246 8.504159 7.987119 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8.654904 3.877767 2.088332 7.478052 6.140179 7.928122 3.296631 8.463461 3.421588 1.095436 2.198809 8.284493 7.638188 6.175486 6.177420 4.364681 0.000000 5.626159 8.445865 10.146214 9.747426 3.424016 3.424384 7.818728 6.292048 8.473069 3.813574 9.339176 2.192038 2.196675 1.092451 8.346997 8.191378 6.069743 6.070389 2.558838 2.565207 0.000000 1.4849249 0.2388101 0.2266487 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4548 LenP2D= 14941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.62D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1114.99473465359 -1114.99787756483 -0.003142911245 -1115.14531031428 -0.147432749452 -1115.14231766731 0.002992646977 -1115.16236718096 -0.020049513657 -1115.16432165190 -0.001954470936 -1115.16438721058 -0.000065558680 -1115.16439234133 -0.000005130753 -1115.16450127441 -0.000108933081 -1115.16450065866 0.000000615753 -1115.16450149237 -0.000000833713 -1115.16450155289 -0.000000060513 -1115.16450156166 -0.000000008779 -1115.16450156250 -0.000000000837 -1115.16450156256 -0.000000000062 -1115.16450156252 0.000000000041 -1115.16450156 16 1.111894191498e+03 -4.553994385242e+03 1.366048500890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66286070e+00 9.04642699e-01 8.38437689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.025009887 -0.016203225 -0.031033309 0.007236966 -0.022189851 0.031473608 -0.021800900 -0.016190115 -0.015850969 -0.014119318 0.006035066 -0.026314731 -0.004170847 0.009363880 0.000143735 -0.008768702 -0.007300214 -0.003513499 -0.001676010 -0.004797649 -0.000379319 0.001635222 0.016710741 0.024620562 0.004829880 0.031761856 -0.021951221 0.006675785 -0.000100014 0.004936513 0.017749093 0.001169954 0.024641818 0.004164837 0.029582057 0.003003536 0.000902923 -0.028803577 -0.002759803 0.016509873 -0.001687285 0.003553155 0.001142576 0.004211951 0.007094401 -0.003530847 -0.000820611 -0.004371139 0.003498610 0.004308230 -0.000084884 0.000608106 -0.003770297 0.003541757 0.004350424 0.006975495 0.001051564 0.002883160 -0.007649577 0.000449612 0.006889056 -0.000606815 0.001748612 0.031761856 0.013419580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1115.19048030943 -1115.19056049937 -0.000080189950 -1115.19056066925 -0.000000169870 -1115.19056127583 -0.000000606581 -1115.19063151293 -0.000070237101 -1115.19063154610 -0.000000033169 -1115.19063152498 0.000000021120 -1115.19063166445 -0.000000139472 -1115.19063166912 -0.000000004670 -1115.19063166923 -0.000000000107 -1115.19063166929 -0.000000000068 -1115.19063166929 -0.000000000001 -1115.19063167 12 1.110964427056e+03 -4.515983769192e+03 1.347602161720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105329 -24.321628 -24.319522 -24.296423 -14.026965 -14.025347 -10.079925 -10.018048 -10.007245 -9.971577 -9.970625 -9.946698 -9.943807 -9.938563 -7.706653 -5.729821 -5.724385 -5.716434 -1.180040 -1.131075 -1.122218 -0.930215 -0.836808 -0.778500 -0.754987 -0.719857 -0.676577 -0.618658 -0.606037 -0.573953 -0.553705 -0.520779 -0.505365 -0.484039 -0.483859 -0.463847 -0.447719 -0.436196 -0.412808 -0.405860 -0.398743 -0.390928 -0.388069 -0.383789 -0.380364 -0.366574 -0.363277 -0.352741 -0.335170 -0.301713 -0.300117 -0.290979 -0.265491 -0.234528 -0.215743 -0.212006 -0.093515 -0.075397 -0.040278 -0.017426 -0.008269 0.017469 0.026198 0.051098 0.088236 0.104679 0.107109 0.113877 0.119852 0.132622 0.149379 0.156677 0.169894 0.178412 0.183059 0.197311 0.220085 0.222744 0.229422 0.240011 0.250423 0.262714 0.275920 0.307223 0.309881 0.312515 0.318895 0.321279 0.327698 0.338764 0.354485 0.368587 0.376791 0.380995 0.386210 0.391889 0.396120 0.415588 0.433347 0.440765 0.452561 0.490291 0.515944 0.521290 0.541641 0.562498 0.581044 0.597188 0.617109 0.634594 0.650835 0.663397 0.714278 0.753699 0.765406 0.784029 0.790419 0.799213 0.833873 0.857793 0.863000 0.874743 0.897750 0.905174 0.917712 0.944619 0.971227 0.990342 0.992217 1.024892 1.051706 1.075145 1.095784 1.115106 1.124307 1.175029 1.205336 1.261717 1.285423 1.400864 1.439530 1.793119 1.843127 1.926619 5.120867 5.134322 5.254923 7.414612 22.256156 22.345061 22.413100 22.495411 22.507720 22.578053 22.614534 22.635849 31.476269 31.509858 52.894520 52.922773 52.967188 191.667636 121.095996 37.167736 37.167561 37.168142 22.045624 22.045773 15.959586 15.958208 15.956510 15.955786 15.955888 15.956704 15.957070 15.954997 18.392281 17.452084 17.460896 17.472113 3.492228 3.831842 3.733380 1.824228 2.108523 1.726219 1.853648 1.903034 1.982237 1.687076 1.822853 2.345605 2.190066 2.667109 2.304689 1.245769 1.574830 1.967965 1.983123 1.493406 1.691687 1.375521 1.807802 2.612607 1.885898 2.353083 3.089930 2.763788 1.947910 1.865606 2.616422 1.461705 1.851088 1.242365 1.998781 2.272912 1.906934 1.877392 1.712938 1.691008 2.226353 2.866110 2.127837 3.127597 2.910192 2.028227 1.772811 1.285076 1.380045 1.302433 1.258887 1.841669 1.389179 1.482053 1.533111 1.360214 1.347595 1.768730 1.515357 1.396940 1.743329 1.244099 1.329212 1.499669 1.301764 1.744219 1.493042 1.393124 1.681427 1.557885 1.783963 1.860050 2.117976 2.433996 2.210707 1.939959 1.957213 2.007296 1.707335 2.345116 2.278569 2.348350 2.379472 3.260768 2.595386 2.374410 2.870725 2.153308 2.336017 2.489298 2.621682 2.153002 2.155532 2.240100 2.470686 2.792859 2.987456 2.918546 2.880801 3.106511 2.859504 3.003883 2.919777 2.935910 2.992786 3.025198 2.662778 3.052797 3.074880 3.141908 3.239379 3.102134 3.194985 3.203285 2.633666 2.747060 2.869469 2.694483 2.805394 3.212516 2.731867 3.768433 3.776023 6.197220 6.351263 6.471017 13.841792 13.875750 13.881647 29.764571 57.390138 57.403472 57.402077 57.399303 57.410272 57.400405 57.378649 57.387794 80.072509 80.069574 135.445611 135.437320 135.433562 495.232977 1.110964427056D+03 PT979.500S 2017-06-13T09:11:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F N N C C C C C C C C H H H H H H H 0.326831 -0.155408 -0.148348 -0.149161 0.071197 0.086637 -0.506820 -0.663065 0.187909 -0.456154 0.263775 -0.280556 -0.291708 -0.149952 0.247490 0.264532 0.298035 0.281127 0.260090 0.263423 0.250125 0.00000 -14.02535 -10.07993 -10.01805 -10.00724 -9.97158 -9.97063 -9.94670 -9.94381 -9.93856 -7.70665 -5.72982 -5.72439 -5.71643 -1.18004 -1.13108 -1.12222 -0.93021 -0.83681 -0.77850 -0.75499 -0.71986 -0.67658 -0.61866 -0.60604 -0.57395 -0.55371 -0.52078 -0.50536 -0.48404 -0.48386 -0.46385 -0.44772 -0.43620 -0.41281 -0.40586 -0.39874 -0.39093 -0.38807 -0.38379 -0.38036 -0.36657 -0.36328 -0.35274 -0.33517 -0.30171 -0.30012 -0.29098 -0.26549 -0.23453 -0.21574 -0.21201 -0.09352 -0.07540 -0.04028 -0.01743 -0.00827 0.01747 0.02620 0.05110 0.08824 0.10468 0.10711 0.11388 0.11985 0.13262 0.14938 0.15668 0.16989 0.17841 0.18306 0.19731 0.22008 0.22274 0.22942 0.24001 0.25042 0.26271 0.27592 0.30722 0.30988 0.31252 0.31889 0.32128 0.32770 0.33876 0.35448 0.36859 0.37679 0.38099 0.38621 0.39189 0.39612 0.41559 0.43335 0.44076 0.45256 0.49029 0.51594 0.52129 0.54164 0.56250 0.58104 0.59719 0.61711 0.63459 0.65084 0.66340 0.71428 0.75370 0.76541 0.78403 0.79042 0.79921 0.83387 0.85779 0.86300 0.87474 0.89775 0.90517 0.91771 0.94462 0.97123 0.99034 0.99222 1.02489 1.05171 1.07515 1.09578 1.11511 1.12431 1.17503 1.20534 1.26172 1.28542 1.40086 1.43953 1.79312 1.84313 1.92662 5.12087 5.13432 5.25492 7.41461 22.25616 22.34506 22.41310 22.49541 22.50772 22.57805 22.61453 22.63585 31.47627 31.50986 52.89452 52.92277 52.96719 191.66764 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 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0.52248 0.59440 -0.16798 1.38230 2.25327 -0.04168 2.28208 2.24757 0.06492 0.07747 0.07396 0.00578 0.01972 0.08989 -0.08390 0.00477 -0.05044 0.14158 -0.00256 0.00631 -0.00437 -0.00109 0.02510 0.11078 0.01931 0.00328 0.00374 0.00478 -0.01735 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22729 0.97841 1.00724 1.08982 0.84761 1.79094 1.80129 1.80247 0.21161 0.21034 0.21025 0.60838 0.73753 0.75150 0.35491 0.65054 0.69815 1.13101 0.86131 1.02761 0.92174 1.40921 1.39823 1.10225 0.49782 0.48353 0.34840 1.13102 0.86127 1.03200 0.91290 1.30578 1.22234 1.38236 0.43676 0.39112 0.47793 1.13102 0.86129 1.03106 0.91208 1.40225 1.40247 1.10648 0.49185 0.49412 0.32988 1.15975 0.83032 0.88847 0.73439 1.00297 0.98768 0.93810 0.02778 0.24281 0.15934 1.15978 0.83030 0.89280 0.73670 0.96150 0.96098 0.99676 -0.04233 0.20094 0.27132 1.17422 0.81425 0.72192 0.66862 0.85631 0.88496 0.95209 0.07302 0.14243 0.21965 1.17435 0.81419 0.72251 0.76595 0.86441 0.87051 0.90014 0.07138 0.21279 0.21458 1.17442 0.81421 0.76431 0.30992 0.91433 0.90650 0.68287 0.12039 0.09924 0.00206 1.17444 0.81428 0.77505 0.52257 0.88379 0.83020 0.82877 0.05380 0.22771 0.22494 1.17442 0.81423 0.77513 0.23687 0.89759 0.82772 0.71831 0.13287 0.10932 0.05333 1.17447 0.81416 0.77682 0.46918 0.86456 0.85243 0.85162 0.08880 0.18494 0.18380 1.17448 0.81416 0.77700 0.47828 0.87076 0.85430 0.84080 0.10361 0.18452 0.17968 1.17437 0.81425 0.75801 0.47189 0.93989 0.84305 0.84314 0.16369 0.07329 0.08798 0.50479 0.24552 0.50526 0.23396 0.50777 0.20314 0.50633 0.19549 0.51497 0.23248 0.51445 0.22954 0.51028 0.24944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F N N C C C C C C C C H H H H H H H 0.280631 -0.181119 -0.153470 -0.162500 0.028393 0.031242 -0.507475 -0.610796 0.211760 -0.335559 0.260210 -0.260785 -0.277571 -0.169547 0.249694 0.260773 0.289094 0.298183 0.252551 0.256004 0.240285 0.00000 1.52366323e+00 1.12688173e+00 3.89688611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8728 2.8642 0.9905 4.9177 -71.7351 -84.4564 -92.3229 -7.9456 4.0689 0.9904 11.1030 -1.6183 -9.4847 -7.9456 4.0689 0.9904 127.5048 11.3023 -14.3510 -10.4184 6.2609 4.4070 2.7849 5.2033 -3.4105 2.5971 -4112.1437 -444.0409 -489.0870 -89.7549 109.3871 45.6609 -68.2643 90.1061 -73.7370 -823.3684 -868.3933 -151.2296 28.2725 17.5926 27.4084 0 -1115.1906317 4.488E-9 2.333E-5 8.2548317,-1.2031591,-7.0516727,-5.9073705,3.0251529,0.7363743 C01 [X(C8H7F3N2S1)] 1.5236632 1.1268817 0.3896886 @ -0.000046699 -0.000003241 -0.000015784 0.000001919 -0.000000264 -0.000006568 -0.000009613 -0.000006460 0.000014882 0.000001676 0.000020125 -0.000017879 -0.000040337 -0.000039558 -0.000054840 -0.000008525 0.000007591 -0.000004474 -0.000005656 0.000028628 -0.000011330 0.000025377 -0.000041810 0.000048736 0.000020565 -0.000027873 0.000001484 0.000087813 0.000035403 0.000061796 0.000002473 0.000004469 0.000017496 0.000025594 -0.000017558 0.000000780 -0.000003954 0.000000951 0.000004937 -0.000019361 0.000011096 0.000010629 0.000005140 0.000015467 -0.000009532 -0.000002968 -0.000006514 0.000013750 -0.000014101 0.000025160 -0.000005828 -0.000010169 -0.000005152 -0.000028337 -0.000001900 -0.000001058 -0.000008411 -0.000000599 0.000003393 0.000000910 -0.000006674 -0.000002795 -0.000012418 213.15920959999988 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078584 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7F3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.15920959999988 0 1 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20105.inp" -scrdir="/scratch/" chk=000078584-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 000078584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 2 2 0 0 0 0 0 0 0 0 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 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| 0.000095 0.000033 0.041775 0.014037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.2265925883 162 376 162 56 56 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.15920959999988 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.952319 0.000000 4.925585 2.800965 0.000000 4.128719 3.661418 2.282076 0.000000 2.751383 5.284464 7.167858 6.685272 0.000000 2.684934 6.207165 7.246104 6.644659 2.444310 0.000000 2.814111 2.455112 3.837546 3.021090 4.432238 5.406898 0.000000 1.897071 3.017213 4.823827 4.171677 2.891022 4.129360 1.544109 0.000000 3.309846 1.411052 2.423762 2.403193 5.206000 5.876026 1.500128 2.548323 0.000000 1.813647 5.142945 6.533672 5.937987 1.367213 1.369045 4.236231 2.845453 4.846900 0.000000 3.908848 2.358169 1.376272 1.385284 6.208963 6.439284 2.558664 3.665543 1.349359 5.611424 0.000000 4.001853 6.509274 8.441245 8.023527 1.365884 2.783082 5.785842 4.241981 6.538137 2.316719 7.538036 0.000000 3.954419 7.265245 8.504159 7.987119 2.783171 1.362350 6.548787 5.151026 7.072771 2.315868 7.723210 2.407625 0.000000 4.533828 7.450471 9.094938 8.655832 2.434909 2.435336 6.766778 5.253226 7.415364 2.721125 8.263530 1.412070 1.416401 0.000000 3.786461 2.725934 4.420914 3.748349 4.924022 6.254321 1.108789 2.153185 2.129391 4.993591 3.235669 6.218820 7.299593 7.340668 0.000000 2.956144 3.382095 4.064923 2.599667 4.901065 5.568634 1.104350 2.194467 2.136080 4.524438 2.689844 6.250134 6.775552 7.125121 1.779003 0.000000 2.466335 3.988175 5.825450 4.927594 2.728031 4.281048 2.193437 1.100279 3.492556 2.973650 4.594435 3.980573 5.152034 5.084023 2.453421 2.569402 0.000000 2.469392 2.693128 4.972808 4.810061 2.734351 4.284197 2.206164 1.099997 2.779693 2.978157 4.017912 3.983912 5.154305 5.085749 2.569436 3.117598 1.787679 0.000000 4.843184 6.896533 9.067950 8.715109 2.091931 3.877818 6.233292 4.713547 7.046492 3.297487 8.154460 1.095552 3.421985 2.194349 6.491463 6.777043 4.328854 4.331960 0.000000 4.772475 8.151750 9.174694 8.654904 3.877767 2.088332 7.478052 6.140180 7.928121 3.296631 8.463461 3.421588 1.095435 2.198809 8.284492 7.638188 6.175486 6.177419 4.364681 0.000000 5.626158 8.445864 10.146214 9.747426 3.424016 3.424384 7.818728 6.292048 8.473069 3.813574 9.339176 2.192038 2.196674 1.092450 8.346996 8.191378 6.069743 6.070389 2.558839 2.565207 0.000000 C8H7F3N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.15920959999988 AuxInfo=1/0/N:14,7,12,13,8,9,11,10,2,3,4,5,6,1/E:(3,4)(10,11)(12,13)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,12.2,13.2/rA:21SFFFN2N2CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s7;s2s7;s1s5s6;s3s4s9;s5;s6;s12s13;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4849252 0.2388101 0.2266487 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= 5253 NPrTT= 26879 LenC2= 4548 LenP2D= 14941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.62D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1115.01193842085 -1114.99312677891 0.018811641945 -1115.17371520305 -0.180588424139 -1115.16925810826 0.004457094788 -1115.18761796885 -0.018359860591 -1115.19041998935 -0.002802020497 -1115.19055165288 -0.000131663535 -1115.19056462250 -0.000012969615 -1115.19056791335 -0.000003290849 -1115.19065015419 -0.000082240843 -1115.19065029098 -0.000000136794 -1115.19065026519 0.000000025793 -1115.19065031926 -0.000000054072 -1115.19065032164 -0.000000002381 -1115.19065032186 -0.000000000214 -1115.19065032189 -0.000000000037 -1115.19065032190 -0.000000000001 -1115.19065032 17 1.110964371199e+03 -4.515983801099e+03 1.347602186990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 4160749568 MDV= 4073483507 LenX= 4073483507 LenY= 4073456822 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338005. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 3.35D+02 1.30D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 1.08D+02 2.30D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 6.77D-01 9.28D-02. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 8.46D-04 3.32D-03. 56 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 2.40D-07 8.23D-05. 10 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 1.22D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 1.66D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.884 6.114 111.358 14.239 -4.633 70.005 299.032 30.912 249.642 31.727 -7.103 117.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535.600S 2017-06-13T09:12:54.000+02:00 -88.10532 -24.32163 -24.31952 -24.29643 -14.02696 -14.02534 -10.07993 -10.01806 -10.00724 -9.97158 -9.97062 -9.94670 -9.94381 -9.93856 -7.70665 -5.72981 -5.72438 -5.71643 -1.18004 -1.13108 -1.12222 -0.93021 -0.83680 -0.77850 -0.75499 -0.71986 -0.67658 -0.61865 -0.60604 -0.57395 -0.55371 -0.52078 -0.50537 -0.48404 -0.48386 -0.46385 -0.44772 -0.43620 -0.41281 -0.40586 -0.39874 -0.39093 -0.38807 -0.38379 -0.38037 -0.36658 -0.36328 -0.35274 -0.33518 -0.30171 -0.30012 -0.29098 -0.26549 -0.23453 -0.21574 -0.21200 -0.09351 -0.07539 -0.04028 -0.01744 -0.00827 0.01747 0.02620 0.05110 0.08823 0.10468 0.10711 0.11388 0.11986 0.13262 0.14938 0.15668 0.16989 0.17841 0.18307 0.19730 0.22008 0.22275 0.22942 0.24000 0.25043 0.26273 0.27592 0.30722 0.30986 0.31251 0.31890 0.32127 0.32766 0.33875 0.35446 0.36859 0.37679 0.38099 0.38621 0.39189 0.39613 0.41558 0.43334 0.44075 0.45254 0.49028 0.51595 0.52129 0.54164 0.56250 0.58108 0.59720 0.61712 0.63460 0.65081 0.66340 0.71426 0.75369 0.76541 0.78404 0.79043 0.79921 0.83387 0.85780 0.86300 0.87475 0.89776 0.90517 0.91772 0.94460 0.97123 0.99034 0.99221 1.02489 1.05173 1.07514 1.09577 1.11510 1.12431 1.17504 1.20534 1.26171 1.28544 1.40086 1.43955 1.79313 1.84312 1.92660 5.12086 5.13431 5.25494 7.41462 22.25615 22.34506 22.41310 22.49541 22.50772 22.57805 22.61454 22.63585 31.47627 31.50986 52.89452 52.92277 52.96718 191.66764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F N N C C C C C C C C H H H H H H H 0.280755 -0.181091 -0.153469 -0.162488 0.028419 0.031266 -0.507446 -0.610793 0.211651 -0.335677 0.260196 -0.260803 -0.277524 -0.169594 0.249712 0.260776 0.289091 0.298187 0.252561 0.255986 0.240286 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 S F F F N N C C C C C C C C 0.280755 -0.181091 -0.153469 -0.162488 0.028419 0.031266 0.003042 -0.023514 0.211651 -0.335677 0.260196 -0.008242 -0.021538 0.070692 0.00000 1.49755168e+00 1.06147080e+00 -6.10578432e-01 1.76883675e+02 6.11385972e+00 1.11357528e+02 1.42393767e+01 -4.63275034e+00 7.00046997e+01 -7.2732 0.0010 0.0015 0.0017 2.3184 8.4746 15.2154 27.6062 39.8762 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 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|A|A|A|A|A|A|A|A|A 15.0995 27.5172 39.7581 77.0757 101.3489 141.5322 148.3286 178.0333 222.5923 298.6528 313.3833 332.1601 396.4174 405.4681 452.7004 467.5171 478.1248 502.2209 569.4518 610.4414 635.1027 691.2619 725.3196 779.5691 801.2122 879.3427 930.9185 934.9463 958.1931 979.1227 988.3284 1050.3185 1056.6177 1074.0858 1143.0215 1168.6574 1172.4239 1209.9791 1218.9623 1224.2751 1247.1919 1297.9057 1342.9558 1375.8985 1391.9573 1438.4928 1445.0704 1511.5567 1535.9844 1772.4801 2988.1036 3056.7514 3069.3925 3135.4304 3140.0232 3144.3185 3187.3204 8.8418 12.9852 7.4144 8.4330 7.2673 9.1314 6.8716 4.1820 3.9611 5.9628 7.8052 3.7205 4.1351 7.1303 7.8693 3.0077 9.5802 8.4410 5.6029 7.3686 5.1284 4.3089 7.9724 7.6449 1.2060 2.0883 5.3646 2.2149 1.3784 1.4473 3.9763 2.8921 2.4304 1.7077 1.4505 6.9066 6.0831 1.4646 2.9477 1.9532 2.9526 1.2447 1.5327 1.9532 1.5307 1.0847 1.0911 5.4131 4.5752 10.7288 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