Gaussian 09 GINC-KIMIK2019 CBGUSER 000170230 EM64L-G09RevD.01 6-Sep-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 245.13310959999984 0 1 AuxInfo=1/0/N:8,9,16,17,10,11,14,15,6,18,7,12,13,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27FFFOOC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s4;s1s2s3s6;s12;s12;s14;s15;s5s16s17;s8;s9;s10;s11;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21044.inp" -scrdir="/scratch/" chk=000170230.chk nprocshared=4 mem=7GB #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 000170230 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 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 16 17 17 13 13 13 7 12 18 27 8 9 13 10 11 10 19 11 20 21 22 14 15 16 23 17 24 18 25 18 26 1.3661 1.3661 1.3649 1.3611 1.3848 1.3611 0.9728 1.3948 1.3949 1.4911 1.395 1.3949 1.3948 1.0864 1.3949 1.0868 1.0866 1.0869 1.3832 1.3831 1.3948 1.0861 1.395 1.0858 1.3946 1.0867 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 18 8 8 9 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 14 1 1 1 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 5 5 16 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 27 9 13 13 10 11 11 10 19 19 11 20 20 8 21 21 9 22 22 14 15 15 2 3 6 3 6 6 16 23 23 17 24 24 18 25 25 18 26 26 16 17 17 117.7018 108.9045 120.0074 119.9939 119.9987 119.9772 120.0288 119.994 119.9912 121.0875 118.9212 119.9998 120.5217 119.4777 120.0095 120.3142 119.6763 119.9981 121.6107 118.3753 119.1293 119.1637 121.7071 105.0883 105.5394 113.6428 105.5448 113.6008 112.6438 119.1459 122.2636 118.5736 119.1397 120.9212 119.9391 120.0038 119.6684 120.3272 119.9969 119.2773 120.7258 120.0217 119.9716 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 7 7 27 27 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 11 11 4 4 10 10 6 6 19 19 6 6 20 20 4 4 15 15 4 4 14 14 12 12 23 23 12 12 24 24 14 14 25 25 15 15 26 26 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 12 12 18 18 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 11 14 15 16 17 10 19 10 19 11 20 11 20 1 2 3 1 2 3 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 5 17 5 17 5 16 5 16 134.9984 -45.01 -45.008 134.9954 179.9717 0.05 0.0086 -179.9877 -179.9923 0.0115 -0.0038 -179.6854 179.997 0.3155 0.0078 120.0981 -119.9589 -179.993 -59.9027 60.0403 179.9947 -0.0316 0.0031 179.9768 -179.99 -1.4631 0.0016 178.5285 -0.0083 -179.982 179.9881 0.0143 -0.0013 -178.5754 179.6836 1.1095 -179.9808 -1.4984 0.0157 178.4981 179.983 -0.0338 -0.0135 179.9697 -0.0146 179.6979 -178.5534 1.1591 0.0102 179.9778 -179.9731 -0.0055 -179.91 0.0117 0.3795 -179.6988 179.9122 -0.0095 -0.0549 -179.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6804 LenP2D= 22790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.28D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00180 0.01414 0.01615 0.01851 0.02046 0.02148 0.02155 0.02157 0.02160 0.02161 0.02170 0.02172 0.02184 0.02201 0.02209 0.02235 0.02267 0.02290 0.02362 0.02494 0.02573 0.10167 0.10945 0.14426 0.15090 0.15678 0.15849 0.15991 0.15998 0.16015 0.16226 0.16417 0.20024 0.21759 0.22018 0.22858 0.23067 0.23224 0.23600 0.23966 0.24517 0.24928 0.25113 0.26081 0.26970 0.28930 0.34499 0.35173 0.35196 0.35203 0.35214 0.35240 0.35305 0.35360 0.35865 0.40641 0.41591 0.42423 0.42549 0.43309 0.43887 0.44597 0.45585 0.46533 0.46809 0.46938 0.47305 0.47827 0.49701 0.49938 0.50792 0.51668 0.52894 0.53507 RFO step: Lambda=-1.40795621D-08. 1 2 0.00058762 0.00000023 0.00000022 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.67836 2.67984 2.70350 2.65673 2.69967 2.65392 1.86926 2.67847 2.67325 2.82652 2.67645 2.67715 2.65427 2.06760 2.66088 2.06805 2.06604 2.06591 2.67239 2.66020 2.66021 2.06864 2.66913 2.06674 2.67577 2.06644 2.67630 2.07344 2.09965 1.94090 2.09451 2.09557 2.09241 2.01133 2.16332 2.10782 2.09474 2.09468 2.09373 2.10120 2.09308 2.08881 2.08818 2.07566 2.11935 2.07988 2.10508 2.09816 2.11512 2.05059 2.11324 1.86268 1.83708 1.97141 1.83570 1.97062 1.97476 2.08520 2.09777 2.10015 2.08577 2.08435 2.11303 2.09070 2.11600 2.07644 2.08877 2.09004 2.10438 2.03268 2.14788 2.10261 2.94818 -0.23356 -1.09610 2.14327 -3.13200 0.00361 -0.00130 3.13103 3.10025 -0.05061 0.00185 -3.12439 -3.09977 0.05718 0.51763 2.63321 -1.56736 -2.66396 -0.54839 1.53423 3.11101 -0.02844 0.00817 -3.13128 -3.10693 0.02299 -0.00760 3.12232 -0.00366 3.13574 -3.13600 0.00340 0.00256 -3.12741 3.12883 -0.00114 -3.05460 0.07467 -0.01429 3.11498 3.05231 -0.08111 0.00838 -3.12504 0.00850 3.13860 -3.12075 0.00935 0.00322 -3.13886 3.13650 -0.00558 3.13873 0.00295 0.00837 -3.12740 3.13893 -0.00887 -0.00216 3.13321 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 -0.00002 0.00001 -0.00006 -0.00001 -0.00005 -0.00003 0.00001 -0.00010 0.00006 0.00007 -0.00006 0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 0.00002 0.00001 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00004 0.00010 -0.00006 -0.00001 0.00008 -0.00007 0.00003 -0.00007 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00012 -0.00010 0.00039 0.00047 -0.00005 0.00000 0.00009 0.00013 0.00006 0.00006 -0.00007 -0.00008 0.00059 0.00057 0.00060 0.00072 0.00070 0.00074 0.00006 0.00007 0.00005 0.00006 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 -0.00002 -0.00005 -0.00002 -0.00004 0.00005 0.00010 0.00003 0.00008 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00002 0.00006 -0.00005 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00010 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00006 0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00011 -0.00010 -0.00001 0.00001 0.00006 0.00002 -0.00003 -0.00010 0.00005 -0.00001 0.00005 -0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00020 0.00083 0.00090 0.00078 0.00087 0.00004 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00016 -0.00021 -0.00029 -0.00020 -0.00025 -0.00033 -0.00009 -0.00012 0.00001 -0.00002 0.00012 0.00004 0.00001 -0.00007 -0.00004 -0.00001 0.00001 0.00004 0.00000 0.00007 -0.00001 0.00007 0.00007 -0.00002 -0.00001 -0.00010 -0.00002 -0.00007 0.00005 0.00000 -0.00002 -0.00003 0.00007 0.00005 -0.00005 -0.00006 0.00000 -0.00001 0.00010 0.00001 0.00011 0.00002 -0.00007 0.00002 -0.00006 0.00003 -0.00004 0.00007 -0.00011 0.00000 -0.00009 -0.00001 0.00000 -0.00010 0.00006 0.00005 -0.00007 0.00007 0.00006 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00014 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00010 -0.00009 0.00002 -0.00007 0.00005 0.00010 -0.00007 -0.00003 -0.00001 0.00008 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00011 -0.00020 0.00071 0.00081 0.00117 0.00133 -0.00001 -0.00001 0.00008 0.00008 0.00004 0.00004 -0.00005 -0.00005 0.00042 0.00036 0.00032 0.00051 0.00045 0.00041 -0.00003 -0.00004 0.00006 0.00004 0.00007 0.00002 -0.00002 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00012 0.00008 0.00002 -0.00002 -0.00005 -0.00010 0.00004 -0.00002 -0.00003 -0.00005 0.00001 -0.00001 -0.00009 -0.00009 -0.00003 -0.00003 0.00014 -0.00002 0.00016 0.00000 -0.00009 0.00008 -0.00009 0.00008 2.67832 2.67991 2.70339 2.65674 2.69958 2.65391 1.86926 2.67837 2.67331 2.82656 2.67638 2.67722 2.65433 2.06760 2.66083 2.06804 2.06603 2.06592 2.67237 2.66024 2.66023 2.06865 2.66908 2.06674 2.67575 2.06644 2.67634 2.07344 2.09979 1.94090 2.09452 2.09558 2.09239 2.01135 2.16332 2.10782 2.09476 2.09473 2.09365 2.10117 2.09312 2.08880 2.08817 2.07576 2.11926 2.07990 2.10501 2.09821 2.11522 2.05052 2.11321 1.86267 1.83716 1.97141 1.83571 1.97056 1.97476 2.08522 2.09779 2.10011 2.08578 2.08430 2.11307 2.09070 2.11595 2.07648 2.08878 2.09006 2.10434 2.03271 2.14787 2.10259 2.94807 -0.23376 -1.09538 2.14407 -3.13083 0.00494 -0.00130 3.13102 3.10033 -0.05053 0.00189 -3.12435 -3.09982 0.05713 0.51805 2.63357 -1.56704 -2.66345 -0.54793 1.53464 3.11098 -0.02849 0.00823 -3.13124 -3.10686 0.02301 -0.00762 3.12226 -0.00370 3.13571 -3.13604 0.00338 0.00253 -3.12739 3.12881 -0.00111 -3.05448 0.07475 -0.01427 3.11496 3.05227 -0.08120 0.00842 -3.12505 0.00847 3.13856 -3.12074 0.00934 0.00313 -3.13895 3.13647 -0.00561 3.13887 0.00294 0.00853 -3.12741 3.13884 -0.00880 -0.00226 3.13329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002370 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.748119e-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 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 16 17 17 13 13 13 7 12 18 27 8 9 13 10 11 10 19 11 20 21 22 14 15 16 23 17 24 18 25 18 26 1.4173 1.4181 1.4306 1.4059 1.4286 1.4044 0.9892 1.4174 1.4146 1.4957 1.4163 1.4167 1.4046 1.0941 1.4081 1.0944 1.0933 1.0932 1.4142 1.4077 1.4077 1.0947 1.4124 1.0937 1.416 1.0935 1.4162 1.0972 -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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 18 8 8 9 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 14 1 1 1 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 5 5 16 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 27 9 13 13 10 11 11 10 19 19 11 20 20 8 21 21 9 22 22 14 15 15 2 3 6 3 6 6 16 23 23 17 24 24 18 25 25 18 26 26 16 17 17 120.301 111.2055 120.0068 120.0671 119.8864 115.2409 123.9493 120.7694 120.0199 120.0162 119.9617 120.3898 119.9246 119.6798 119.6439 118.9263 121.4297 119.1686 120.6123 120.2157 121.1875 117.4901 121.0796 106.7239 105.257 112.9532 105.1781 112.9083 113.1456 119.4731 120.1936 120.3295 119.506 119.4244 121.068 119.7881 121.2377 118.971 119.6775 119.7507 120.5719 116.4641 123.0646 120.4704 -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|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 7 7 27 27 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 11 11 4 4 10 10 6 6 19 19 6 6 20 20 4 4 15 15 4 4 14 14 12 12 23 23 12 12 24 24 14 14 25 25 15 15 26 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 12 12 18 18 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 11 14 15 16 17 10 19 10 19 11 20 11 20 1 2 3 1 2 3 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 5 17 5 17 5 16 5 168.918 -13.382 -62.8018 122.8003 -179.4504 0.2067 -0.0743 179.395 177.6311 -2.8996 0.1059 -179.0141 -177.6037 3.2762 29.6579 150.8716 -89.8032 -152.6339 -31.4202 87.905 178.2477 -1.6296 0.4682 -179.4091 -178.0138 1.3173 -0.4352 178.896 -0.2097 179.6644 -179.6794 0.1948 0.1466 -179.1873 179.2689 -0.065 -175.0159 4.2781 -0.819 178.475 174.8846 -4.647 0.4803 -179.0514 0.4873 179.8287 -178.8057 0.5357 0.1846 -179.8436 179.7083 -0.3198 179.836 0.1693 0.4797 -179.187 179.8476 -0.5085 -0.124 -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|-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 0 0 0 0 0 0 245.13310959999984 AuxInfo=1/0/N:8,9,16,17,10,11,14,15,6,18,7,12,13,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27FFFOOC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s4;s1s2s3s6;s12;s12;s14;s15;s5s16s17;s8;s9;s10;s11;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168910 0.000000 2.174481 2.174566 0.000000 6.314865 6.314181 6.294875 0.000000 10.517456 10.252541 9.473273 5.511755 0.000000 2.392360 2.391796 2.377702 4.150820 8.299479 0.000000 4.988239 4.987415 4.968712 1.361057 6.261231 2.789763 0.000000 2.736577 3.467748 3.454165 3.658493 8.354364 1.394846 2.416166 0.000000 3.679202 2.998721 2.981946 3.658822 7.289039 1.394874 2.416025 2.416058 0.000000 4.131297 4.647676 4.631172 2.386583 7.413252 2.415828 1.394979 1.394836 2.789671 0.000000 4.807962 4.309235 4.290644 2.387122 6.187913 2.416036 1.394885 2.789912 1.394927 2.416020 0.000000 7.206873 7.109865 6.819574 1.384769 4.126986 4.949161 2.349976 4.673794 4.202337 3.515421 2.858918 0.000000 1.366113 1.366123 1.364926 5.641900 9.546071 1.491081 4.280844 2.499672 2.499756 3.781351 3.781565 6.404490 0.000000 7.104754 7.179875 6.468623 2.386579 3.658527 4.959156 2.844949 4.774766 4.259040 3.814258 3.144735 1.383238 6.308354 0.000000 8.415717 8.101373 7.972042 2.386902 3.658508 6.095373 3.494733 5.900105 5.198821 4.726596 3.815378 1.383125 7.541015 2.416080 0.000000 8.269350 8.250298 7.384466 3.658378 2.386801 6.137376 4.188887 6.088936 5.310422 5.197583 4.259090 2.395469 7.403042 1.394835 2.789820 0.000000 9.419577 9.063594 8.731526 3.658638 2.386554 7.087130 4.654711 7.006278 6.090036 5.899762 4.775716 2.395406 8.477974 2.789697 1.394962 2.415902 0.000000 9.354313 9.130303 8.469009 4.150654 1.361101 7.105022 4.932702 7.086400 6.137793 6.094436 4.959544 2.765886 8.416733 2.415742 2.416122 1.394570 1.394979 0.000000 2.389901 3.718002 3.708598 4.526573 9.281856 2.165836 3.393288 1.086423 3.407770 2.142797 3.876195 5.592344 2.725237 5.652349 6.839716 6.968974 7.962365 8.018010 0.000000 4.055180 2.886919 2.876949 4.533105 7.519508 2.160231 3.397364 3.404400 1.086800 3.876430 2.149178 4.886748 2.715657 4.869693 5.742709 5.729538 6.487822 6.481799 4.313112 0.000000 4.755178 5.540125 5.524302 2.634551 7.742976 3.398414 2.158005 2.151093 3.876304 1.086645 3.402883 3.813849 4.649316 4.170986 4.978284 5.550828 6.180475 6.419537 2.458245 4.963071 0.000000 5.767839 5.007544 4.999432 2.657862 5.529670 3.389646 2.171692 3.876279 2.137320 3.411460 1.086867 2.694095 4.636056 3.050602 3.330306 3.906371 4.128478 4.373485 4.962636 2.446344 4.316229 0.000000 6.334861 6.653836 5.740459 2.653265 4.522844 4.370435 2.682638 4.124330 3.903833 3.325356 3.047557 2.167226 5.643293 1.086091 3.409469 2.138759 3.875355 3.390002 4.915111 4.590044 3.696462 3.273560 0.000000 8.717815 8.300965 8.443117 2.630583 4.536393 6.416659 3.788588 6.176715 5.548649 4.974062 4.168576 2.153003 7.867105 3.400498 1.085800 3.875619 2.153309 3.399677 7.093065 6.103471 5.163160 3.698636 4.310686 0.000000 8.460256 8.555149 7.428982 4.534311 2.635271 6.483664 4.878798 6.489261 5.731372 5.743960 4.871405 3.380181 7.626795 2.151016 3.876454 1.086655 3.402856 2.157783 7.307466 6.080556 6.107717 4.592943 2.452264 4.962254 0.000000 10.379883 9.908285 9.684974 4.530761 2.641529 8.021602 5.576346 7.965641 6.972670 6.842949 5.656172 3.377465 9.407500 3.876280 2.146929 3.405425 1.086644 2.162347 8.930918 7.308012 7.100714 4.921639 4.961971 2.468280 4.307868 0.000000 11.184374 10.811433 10.176310 5.898945 0.972763 8.904954 6.751875 8.959681 7.840131 7.963712 6.679203 4.536223 10.183286 4.327783 3.779168 3.187992 2.390587 1.912280 9.911417 8.050437 8.275147 5.939843 5.280468 4.481668 3.579168 2.217560 0.000000 1.1525163 0.1614554 0.1530154 -10.14694 -9.98667 -9.97689 -9.97182 -9.93914 -9.93284 -9.93158 -9.92480 -9.92371 -9.92132 -9.92062 -9.91931 -9.91598 -1.22043 -1.12636 -1.12359 -1.02546 -1.00431 -0.81985 -0.80208 -0.73811 -0.71036 -0.70540 -0.69338 -0.64158 -0.60271 -0.59007 -0.58173 -0.55951 -0.52723 -0.52641 -0.52507 -0.52064 -0.51875 -0.45559 -0.45270 -0.42389 -0.41964 -0.41686 -0.40361 -0.40059 -0.39747 -0.39506 -0.38812 -0.38314 -0.37391 -0.36209 -0.36019 -0.35403 -0.34837 -0.34181 -0.33619 -0.33001 -0.31977 -0.30943 -0.28427 -0.25649 -0.24786 -0.23509 -0.19746 -0.06660 -0.06444 -0.04958 -0.02865 0.02635 0.05817 0.06309 0.06931 0.07815 0.09632 0.10884 0.10996 0.12810 0.13320 0.13557 0.14271 0.14371 0.15244 0.16038 0.17005 0.17431 0.18189 0.19202 0.21298 0.22943 0.24713 0.24943 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|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 -24.30242 -24.29894 -24.29866 -18.81209 -18.80378 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3.704083 2.931871 0.000000 1.417327 1.418111 1.430633 5.711861 10.147086 1.495729 4.309266 2.523988 2.519320 3.812403 3.815002 6.612275 0.000000 7.893654 7.389127 7.221423 2.476518 3.695826 5.490398 3.135738 5.408568 4.568010 4.374923 3.273455 1.414166 6.870385 0.000000 8.419255 8.024458 8.369050 2.424699 3.752928 6.165039 3.527950 5.919245 5.305428 4.721595 3.920171 1.407715 7.622840 2.457007 0.000000 9.163501 8.452555 8.385787 3.752708 2.397837 6.738785 4.477393 6.771464 5.680467 5.763964 4.423967 2.437317 8.069623 1.407723 2.833614 0.000000 9.626730 9.020794 9.398819 3.722020 2.479587 7.305505 4.765398 7.191540 6.295702 6.036035 4.928211 2.436226 8.726128 2.833472 1.412441 2.458547 0.000000 9.954773 9.207415 9.400111 4.232241 1.404396 7.548306 5.142821 7.552641 6.450296 6.467794 5.129986 2.806973 8.918377 2.442767 2.445719 1.415957 1.416240 0.000000 2.518168 4.029426 3.392847 4.551450 9.923410 2.181204 3.431899 1.094124 3.443790 2.169089 3.929895 5.841685 2.736774 6.383738 6.851421 7.768308 8.162344 8.557938 0.000000 4.031218 2.523106 3.359303 4.652213 7.866936 2.177926 3.429026 3.443799 1.094363 3.921842 2.169404 5.009108 2.728917 5.090329 5.892825 6.024499 6.723668 6.774479 4.347238 0.000000 4.892001 5.809321 5.361524 2.564215 8.165846 3.445132 2.167759 2.183951 3.920551 1.093299 3.443132 3.978082 4.705078 4.747038 4.901552 6.130096 6.254098 6.770022 2.521155 5.014802 0.000000 5.807616 4.876301 5.331012 2.767814 5.516033 3.440416 2.186212 3.928972 2.174217 3.454668 1.093234 2.643982 4.691905 2.810459 3.470854 3.711500 4.240324 4.333178 5.023028 2.500137 4.344434 0.000000 7.410635 6.977661 6.522836 2.719721 4.572658 5.050904 3.023046 4.984731 4.241636 4.086943 3.133481 2.180661 6.355492 1.094676 3.445738 2.176309 3.927968 3.438187 5.916375 4.783674 4.508075 2.894485 0.000000 8.356464 8.109088 8.598552 2.624902 4.659376 6.263392 3.695947 5.908603 5.540979 4.707115 4.233720 2.165754 7.710039 3.440549 1.093673 3.927072 2.187569 3.445123 6.765092 6.187843 4.780507 3.950893 4.337829 0.000000 9.683561 8.881283 8.670420 4.654577 2.588992 7.273144 5.240863 7.392091 6.199144 6.479659 5.068855 3.438635 8.516554 2.184959 3.926874 1.093512 3.440382 2.168100 8.377433 6.440680 6.880477 4.347005 2.527622 5.020400 0.000000 10.429020 9.803190 10.329245 4.598128 2.750346 8.166683 5.657375 8.045414 7.158483 6.887061 5.820046 3.430194 9.575690 3.930672 2.176448 3.454877 1.097216 2.188681 8.996993 7.552145 7.058328 5.120740 5.025119 2.521358 4.346695 0.000000 11.790577 10.905952 11.264649 6.093019 0.989168 9.402100 7.039987 9.458160 8.237847 8.372693 6.956466 4.691223 10.743103 4.425837 3.949006 3.243823 2.548655 1.988908 10.470890 8.448365 8.646396 6.070569 5.384409 4.690361 3.562629 2.397879 0.000000 1.2314136 0.1460520 0.1391506 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6720 LenP2D= 22349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -949.362598281909 -949.436814237302 -0.074215955392 -949.624242428251 -0.187428190950 -949.632465182657 -0.008222754406 -949.638469859024 -0.006004676367 -949.639909604020 -0.001439744996 -949.639975341383 -0.000065737363 -949.639984205287 -0.000008863904 -949.639855491536 0.000128713751 -949.639855514354 -0.000000022818 -949.639855803406 -0.000000289052 -949.639855891825 -0.000000088418 -949.639855904058 -0.000000012234 -949.639855904289 -0.000000000231 -949.639855904360 -0.000000000071 -949.639855904371 -0.000000000010 -949.639855904 16 9.466473362037e+02 -4.722967660730e+03 1.580088095625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81256660e+00 3.78287395e-01 -4.27745685e-01 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 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022432305 0.023016668 0.028814994 -0.015047172 0.001901086 -0.044594357 0.004836977 -0.046746582 0.011888836 0.007721733 0.038348034 0.001522142 0.014429752 -0.025882917 0.012518703 -0.011119775 0.000339281 0.004009525 -0.014655872 -0.008240480 0.000672423 -0.002782478 0.007794161 0.005126410 0.003434075 -0.006581999 -0.007907946 -0.001191678 0.011889944 0.007854252 -0.004293443 -0.013924821 -0.012817011 -0.002943265 0.000762557 -0.003371468 0.023579725 0.014623077 0.003143711 0.004870230 -0.016431951 0.014513728 0.009502691 0.008983720 -0.011709370 -0.003684946 -0.009994728 0.011166252 0.000640318 0.009680463 -0.006358661 -0.008499571 0.009038311 -0.003243589 -0.004633753 0.000485794 0.002315356 -0.001455434 -0.004181339 -0.003470873 0.003507299 0.003689909 0.002238140 0.005860918 -0.000308198 -0.000892358 -0.005663029 0.000986803 0.001405179 -0.002623921 0.004600075 -0.002672648 0.002385105 -0.004342424 0.002460222 0.006374875 0.000831018 -0.004497533 0.013882945 -0.000335464 -0.008114060 0.046746582 0.012625547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.661995068152 -949.662020930520 -0.000025862368 -949.662020561172 0.000000369349 -949.662021188606 -0.000000627434 -949.662021194563 -0.000000005957 -949.662021202825 -0.000000008262 -949.662021203006 -0.000000000181 -949.662021203022 -0.000000000016 -949.662021203053 -0.000000000031 -949.662021203 9 9.452897541223e+02 -4.655985563569e+03 1.547570245958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13103 0.86124 1.03022 0.91209 1.27307 1.23273 1.40442 0.41557 0.40491 0.50389 1.13103 0.86124 1.03010 0.91263 1.40974 1.31997 1.18032 0.49689 0.45110 0.37690 1.13104 0.86124 1.03106 0.91320 1.38385 1.28474 1.23537 0.48287 0.43634 0.41094 1.13227 0.85940 0.93979 0.91110 0.96387 1.19108 1.29348 0.16452 0.38251 0.46098 1.13231 0.85944 0.94877 0.89951 1.03870 1.20093 1.21484 0.27396 0.43875 0.42168 1.17425 0.81412 0.75195 0.39997 0.86595 0.90339 0.87399 -0.12448 -0.07346 0.12566 1.17450 0.81401 0.78057 0.31137 0.78085 0.89982 0.83851 -0.06563 0.01616 0.11136 1.17440 0.81405 0.75499 0.55425 0.94375 0.87372 0.79122 0.11995 0.10304 0.18547 1.17440 0.81402 0.75369 0.56783 0.91118 0.89291 0.80315 0.02517 0.18589 0.20082 1.17433 0.81409 0.74960 0.55033 0.90633 0.90092 0.82420 0.02443 0.19698 0.22100 1.17432 0.81411 0.74945 0.52066 0.93796 0.87895 0.82100 0.10165 0.12880 0.20602 1.17441 0.81405 0.76801 0.33698 0.79089 0.86215 0.89004 0.00281 0.01765 0.02074 1.17490 0.81371 0.81605 0.35777 0.88592 0.70355 0.68915 0.10907 0.10004 0.09084 1.17436 0.81410 0.75197 0.52891 0.90491 0.87213 0.84573 0.12822 0.10120 0.20921 1.17438 0.81410 0.75305 0.54400 0.88056 0.90259 0.83588 0.06572 0.19525 0.18032 1.17435 0.81414 0.75065 0.54040 0.87881 0.90333 0.84384 0.05987 0.18498 0.17174 1.17433 0.81418 0.74562 0.53061 0.90253 0.87218 0.85782 0.16748 0.08118 0.20362 1.17447 0.81408 0.77615 0.31915 0.78846 0.86156 0.87547 0.01648 0.02262 0.06986 0.51168 0.22401 0.51165 0.22710 0.51026 0.22453 0.51089 0.21612 0.51167 0.22056 0.51088 0.22960 0.51002 0.23071 0.51234 0.26047 0.48394 0.15879 Mulliken charges: 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 F F F O O C C C C C C C C C C C C C H H H H H H H H H -0.169162 -0.169926 -0.170663 -0.299009 -0.428881 0.288663 0.338474 -0.314831 -0.329046 -0.362211 -0.332921 0.322269 0.259000 -0.330732 -0.345837 -0.322098 -0.349558 0.281702 0.264310 0.261251 0.265206 0.272985 0.267773 0.259514 0.259273 0.227186 0.357267 0.00000 2.16101324e+00 4.27515631e-01 -4.07526370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4927 1.0866 -1.0358 5.6942 -107.3471 -101.6808 -100.5556 -1.4666 -13.3104 0.2664 -4.1526 1.5137 2.6390 -1.4666 -13.3104 0.2664 222.9841 6.9224 3.8081 -20.3632 46.4422 -58.9484 12.7091 -1.5866 4.6707 -15.3219 -7179.9035 -753.6606 -403.0452 173.7610 -548.8345 150.4649 -36.9735 -52.5027 -45.0509 -1471.1728 -1260.5333 -173.2539 8.8445 -24.2044 21.8270 0 -949.6620212 3.467E-9 1.512E-5 -3.0873657,1.1253702,1.9619955,-1.0904136,-9.895951,0.1980661 C01 [X(C13H9F3O2)] 2.1610132 0.4275156 -0.4075264 @ 0.000005781 -0.000008495 -0.000000959 0.000003879 -0.000014227 -0.000030091 0.000009010 0.000002422 -0.000030593 0.000022145 -0.000014618 -0.000000911 -0.000013100 -0.000009743 -0.000030780 -0.000000064 0.000020035 0.000002035 -0.000017959 0.000013871 0.000019123 -0.000025412 -0.000033004 -0.000005200 0.000027111 -0.000003761 -0.000008727 0.000032030 -0.000003628 0.000003737 -0.000020946 -0.000018631 -0.000011021 -0.000029139 0.000004790 0.000015858 -0.000018145 0.000008272 0.000058659 0.000002984 0.000002109 -0.000010888 0.000021337 0.000004618 -0.000000678 0.000012191 0.000001630 -0.000006412 -0.000016688 0.000015359 -0.000007314 0.000004981 0.000004192 0.000015071 0.000002052 -0.000003951 0.000010754 -0.000001741 0.000004892 -0.000008046 -0.000010332 -0.000008576 0.000013427 0.000004853 0.000007789 -0.000001946 -0.000001215 -0.000009531 -0.000003035 -0.000005701 0.000008111 0.000011540 0.000000040 -0.000001939 -0.000008172 0.000001015 0.000009664 0.000003993 0.000011034 0.000022350 0.000010577 245.13310959999984 AuxInfo=1/0/N:8,9,16,17,10,11,14,15,6,18,7,12,13,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27FFFOOC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s4;s1s2s3s6;s12;s12;s14;s15;s5s16s17;s8;s9;s10;s11;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000170230 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.13310959999984 0 1 AuxInfo=1/0/N:8,9,16,17,10,11,14,15,6,18,7,12,13,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27FFFOOC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s4;s1s2s3s6;s12;s12;s14;s15;s5s16s17;s8;s9;s10;s11;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19208.inp" -scrdir="/scratch/" chk=000170230-Freq.chk nprocshared=4 mem=7GB #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 000170230 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 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000197 0.000049 0.087018 0.032376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.862090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.4635188914 198 468 198 65 65 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 27 27 27 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 0 0 0 0 0 0 245.13310959999984 AuxInfo=1/0/N:8,9,16,17,10,11,14,15,6,18,7,12,13,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27FFFOOC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s4;s1s2s3s6;s12;s12;s14;s15;s5s16s17;s8;s9;s10;s11;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275215 0.000000 2.263335 2.262766 0.000000 6.392488 6.427749 6.386939 0.000000 11.239555 10.352918 10.574040 5.635159 0.000000 2.428884 2.428901 2.442565 4.216854 8.823713 0.000000 5.048555 5.045762 5.018423 1.405881 6.516040 2.814223 0.000000 2.834680 3.690022 3.299547 3.682059 8.905688 1.417387 2.438576 0.000000 3.692100 2.837802 3.278824 3.752185 7.658918 1.414621 2.436011 2.452675 0.000000 4.221064 4.836562 4.527399 2.383406 7.853377 2.444146 1.416315 1.404577 2.827568 0.000000 4.846153 4.225431 4.517269 2.491601 6.396528 2.449314 1.416690 2.835806 1.408076 2.462910 0.000000 7.471195 7.146036 7.214277 1.428604 4.209836 5.144238 2.458476 4.888210 4.335155 3.704083 2.931872 0.000000 1.417326 1.418111 1.430634 5.711861 10.147086 1.495729 4.309266 2.523988 2.519320 3.812403 3.815002 6.612275 0.000000 7.893653 7.389127 7.221423 2.476518 3.695826 5.490398 3.135737 5.408568 4.568010 4.374923 3.273455 1.414166 6.870385 0.000000 8.419255 8.024459 8.369051 2.424700 3.752928 6.165039 3.527951 5.919246 5.305429 4.721595 3.920172 1.407715 7.622840 2.457008 0.000000 9.163501 8.452555 8.385787 3.752709 2.397836 6.738786 4.477393 6.771465 5.680468 5.763964 4.423968 2.437317 8.069623 1.407723 2.833614 0.000000 9.626729 9.020794 9.398819 3.722020 2.479587 7.305506 4.765398 7.191541 6.295703 6.036035 4.928211 2.436226 8.726128 2.833472 1.412440 2.458547 0.000000 9.954772 9.207415 9.400111 4.232241 1.404396 7.548306 5.142820 7.552641 6.450296 6.467794 5.129985 2.806972 8.918377 2.442766 2.445719 1.415957 1.416240 0.000000 2.518168 4.029426 3.392847 4.551450 9.923410 2.181204 3.431899 1.094124 3.443790 2.169089 3.929895 5.841686 2.736774 6.383739 6.851422 7.768308 8.162344 8.557938 0.000000 4.031218 2.523106 3.359303 4.652213 7.866936 2.177927 3.429026 3.443799 1.094364 3.921842 2.169404 5.009109 2.728918 5.090329 5.892825 6.024499 6.723669 6.774479 4.347239 0.000000 4.892001 5.809322 5.361524 2.564215 8.165846 3.445132 2.167759 2.183951 3.920551 1.093299 3.443132 3.978082 4.705078 4.747038 4.901552 6.130096 6.254098 6.770022 2.521155 5.014802 0.000000 5.807616 4.876301 5.331011 2.767815 5.516033 3.440416 2.186212 3.928972 2.174217 3.454668 1.093234 2.643982 4.691904 2.810459 3.470855 3.711500 4.240325 4.333178 5.023028 2.500137 4.344434 0.000000 7.410635 6.977661 6.522835 2.719721 4.572658 5.050904 3.023046 4.984731 4.241637 4.086944 3.133481 2.180661 6.355492 1.094676 3.445738 2.176310 3.927968 3.438187 5.916376 4.783674 4.508075 2.894485 0.000000 8.356464 8.109089 8.598552 2.624903 4.659376 6.263392 3.695947 5.908604 5.540980 4.707115 4.233720 2.165755 7.710039 3.440550 1.093673 3.927072 2.187568 3.445123 6.765093 6.187844 4.780507 3.950894 4.337830 0.000000 9.683561 8.881284 8.670420 4.654577 2.588992 7.273144 5.240863 7.392092 6.199145 6.479660 5.068855 3.438636 8.516554 2.184960 3.926875 1.093512 3.440382 2.168100 8.377434 6.440681 6.880477 4.347006 2.527622 5.020401 0.000000 10.429019 9.803190 10.329245 4.598128 2.750346 8.166682 5.657375 8.045414 7.158483 6.887061 5.820046 3.430194 9.575690 3.930672 2.176448 3.454877 1.097216 2.188681 8.996993 7.552145 7.058328 5.120740 5.025120 2.521357 4.346696 0.000000 11.790577 10.905953 11.264649 6.093019 0.989168 9.402100 7.039987 9.458160 8.237847 8.372693 6.956467 4.691224 10.743103 4.425837 3.949006 3.243823 2.548655 1.988908 10.470891 8.448365 8.646396 6.070570 5.384409 4.690361 3.562629 2.397879 0.000000 C13H9F3O2 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 0 0 0 0 0 0 245.13310959999984 AuxInfo=1/0/N:8,9,16,17,10,11,14,15,6,18,7,12,13,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27FFFOOC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s4;s1s2s3s6;s12;s12;s14;s15;s5s16s17;s8;s9;s10;s11;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2314135 0.1460520 0.1391506 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= 8001 NPrTT= 42021 LenC2= 6720 LenP2D= 22349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -949.388423537567 -949.433767021576 -0.045343484009 -949.641608112535 -0.207841090959 -949.654243013810 -0.012634901274 -949.660005624583 -0.005762610774 -949.661854198313 -0.001848573730 -949.661961023008 -0.000106824695 -949.661972388501 -0.000011365492 -949.662004630165 -0.000032241664 -949.662004499836 0.000000130329 -949.662005014961 -0.000000515125 -949.662005065812 -0.000000050851 -949.662005087551 -0.000000021739 -949.662005088434 -0.000000000882 -949.662005088459 -0.000000000025 -949.662005088497 -0.000000000038 -949.662005088 16 9.452897736513e+02 -4.655985219743e+03 1.547569922112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022985. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 4.51D+02 1.11D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 9.17D+01 1.78D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 5.33D-01 7.81D-02. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 3.57D-04 2.76D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 8.69D-08 2.54D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 9.71D-12 3.59D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 1.63D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.507 -14.490 125.985 -14.728 -4.410 96.703 387.449 -31.580 268.801 -33.925 -12.158 183.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1436.800S Wed Sep 6 22:31:36 2017 -24.30047 -24.30010 -24.29174 -18.82022 -18.80886 -10.14772 -9.99415 -9.98767 -9.98023 -9.94474 -9.93845 -9.93734 -9.93217 -9.93126 -9.93119 -9.93055 -9.92834 -9.92616 -1.18116 -1.10877 -1.09911 -1.00154 -0.98702 -0.81223 -0.79652 -0.73347 -0.70777 -0.70434 -0.69064 -0.63793 -0.59643 -0.58840 -0.57461 -0.55335 -0.51805 -0.51463 -0.51209 -0.50779 -0.50672 -0.45095 -0.44445 -0.42342 -0.42135 -0.40911 -0.40325 -0.40185 -0.38663 -0.38340 -0.38228 -0.37891 -0.37358 -0.35704 -0.35561 -0.35125 -0.34645 -0.33744 -0.33559 -0.32826 -0.31951 -0.30812 -0.29353 -0.25525 -0.25067 -0.23036 -0.20627 -0.07185 -0.06759 -0.05726 -0.04360 0.01652 0.03482 0.04338 0.04554 0.05168 0.07275 0.08172 0.09682 0.11097 0.12388 0.13023 0.13444 0.13575 0.13966 0.14785 0.15642 0.16439 0.16984 0.19399 0.20091 0.21172 0.23004 0.24206 0.24429 0.25782 0.26557 0.27283 0.29015 0.29143 0.29737 0.30355 0.30836 0.31744 0.32209 0.32864 0.33523 0.34265 0.34976 0.35551 0.35821 0.36478 0.37334 0.38194 0.38416 0.39350 0.39599 0.39818 0.40265 0.40840 0.41588 0.42054 0.43273 0.44534 0.45602 0.46363 0.48576 0.49190 0.50458 0.52351 0.56680 0.59381 0.59795 0.60550 0.62308 0.62893 0.64281 0.64963 0.66309 0.68162 0.69174 0.72062 0.72764 0.75570 0.77059 0.78068 0.79069 0.82453 0.85177 0.87014 0.88416 0.89560 0.90701 0.91936 0.93264 0.94066 0.95244 0.95780 0.98331 1.00143 1.02282 1.02497 1.04445 1.04721 1.06535 1.08895 1.12007 1.13472 1.15493 1.15950 1.18285 1.22749 1.23688 1.30432 1.37405 1.43294 1.46012 1.69554 1.78660 1.80847 1.84581 2.17423 22.20467 22.26684 22.39761 22.48297 22.51225 22.55026 22.55401 22.59556 22.60946 22.65997 22.69548 22.74504 22.75239 41.50106 41.56142 52.91357 52.93317 53.06226 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 22 23 24 25 26 27 F F F O O C C C C C C C C C C C C C H H H H H H H H H -0.169162 -0.169927 -0.170666 -0.298987 -0.428881 0.288510 0.338416 -0.314892 -0.328860 -0.362197 -0.333020 0.322220 0.259047 -0.330560 -0.345904 -0.322088 -0.349538 0.281716 0.264363 0.261206 0.265222 0.273080 0.267730 0.259496 0.259255 0.227150 0.357270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C C C C C C C C -0.169162 -0.169927 -0.170666 -0.298987 -0.071611 0.288510 0.338416 -0.050528 -0.067655 -0.096975 -0.059940 0.322220 0.259047 -0.062830 -0.086408 -0.062833 -0.122388 0.281716 0.00000 2.14194671e+00 3.84501366e-01 -5.32087437e-01 2.32506791e+02 -1.44898812e+01 1.25984931e+02 -1.47283219e+01 -4.40950719e+00 9.67026417e+01 -9.3521 -2.3818 -0.0010 -0.0008 -0.0005 5.0641 14.3642 19.2566 41.6343 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7739 18.7467 41.4946 58.1796 85.8705 135.1005 171.6154 207.8176 242.1550 302.9637 331.9057 355.5616 366.6954 370.5386 371.5975 411.3077 415.7492 419.4838 466.9173 490.8484 515.7271 537.8026 558.6307 590.1169 625.1587 631.2648 665.9756 708.9881 725.3267 738.6192 799.8309 803.1467 827.4129 835.2279 843.3701 854.9778 925.9581 952.9079 959.3848 973.5868 974.1654 989.6179 998.4917 1018.8201 1022.9686 1094.8654 1128.3063 1141.3179 1151.3446 1171.4728 1183.0555 1224.8032 1255.2970 1285.7121 1297.6829 1305.1686 1377.9779 1389.8916 1423.5923 1426.3663 1489.5893 1500.9620 1586.5518 1597.1282 1617.9664 1628.5300 3125.5364 3153.9241 3157.1599 3160.1051 3172.2243 3176.5940 3178.8728 3181.3014 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