Gaussian 09 GINC-KIMIK2030 CBGUSER 000255615 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1160063999999 0 1 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25381.inp" -scrdir="/scratch/" chk=000255615.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000255615 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 13 14 15 15 15 16 16 16 9 10 13 14 7 13 19 8 14 20 9 10 11 12 11 12 17 18 15 16 21 22 23 24 25 26 1.3328 1.3273 1.2132 1.2112 1.4269 1.4141 1.0168 1.4235 1.4222 1.0235 1.4125 1.4145 1.4062 1.4122 1.3911 1.3927 1.0998 1.0892 1.5018 1.5013 1.0981 1.1037 1.098 1.0985 1.1047 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 8 8 14 5 5 9 6 6 11 1 1 7 2 2 7 8 8 9 8 8 10 3 3 5 4 4 6 13 13 13 21 21 22 14 14 14 24 24 25 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 19 19 14 20 20 9 10 10 11 12 12 7 11 11 7 12 12 9 17 17 10 18 18 5 15 15 6 16 16 21 22 23 22 23 23 24 25 26 25 26 26 122.2517 116.4156 121.0381 126.1332 115.5532 118.3122 121.9761 122.6391 115.3846 122.5345 117.3455 120.12 118.721 117.5645 123.7098 119.2255 117.6979 123.0755 118.669 120.6547 120.673 119.0271 121.2271 119.7456 121.265 124.9632 113.7634 122.2616 124.3803 113.358 112.5579 109.6004 112.5438 106.8348 108.1197 106.8727 112.7756 109.695 112.6757 106.6555 108.0649 106.6197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 19 7 7 19 19 14 14 20 20 8 8 20 20 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 1 1 7 7 2 2 7 7 3 3 3 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 10 9 10 3 15 3 15 11 12 11 12 4 16 4 16 1 11 1 11 2 12 2 12 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 21 22 23 21 22 23 24 25 26 24 25 26 140.7452 -39.0472 -33.0768 147.1307 4.0236 -176.9801 177.5649 -3.4388 1.0861 -178.8493 -178.4791 1.5855 0.6247 -179.4797 -179.821 0.0746 0.3253 179.512 -179.8681 -0.6815 -0.9768 179.4202 179.2181 -0.3849 179.0683 -0.2751 -0.998 179.6586 179.9434 -0.2189 0.0064 179.844 -179.4334 -0.0901 1.3712 -179.2855 -178.8997 1.2602 0.709 -179.1311 118.9788 0.2402 -118.5371 -59.9744 -178.713 62.5097 118.8755 0.16 -118.4467 -61.0176 -179.733 61.6602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5939 LenP2D= 19768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.48D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00541 0.00749 0.01136 0.01383 0.01386 0.01399 0.01583 0.01766 0.01812 0.01976 0.02017 0.02059 0.02062 0.02122 0.02163 0.02890 0.03218 0.03970 0.06956 0.07183 0.07521 0.07784 0.14504 0.15488 0.15815 0.15975 0.16006 0.16023 0.16093 0.16238 0.16324 0.16660 0.17989 0.22802 0.23118 0.23597 0.24379 0.24551 0.24681 0.24987 0.25072 0.25258 0.25363 0.27600 0.31856 0.32283 0.33156 0.33254 0.33678 0.33812 0.33857 0.33925 0.34018 0.34934 0.36617 0.39200 0.40485 0.41366 0.41935 0.42266 0.43774 0.43937 0.44683 0.44966 0.46809 0.47715 0.53208 0.54374 0.58863 0.91099 0.98954 RFO step: Lambda=-3.47965278D-06. 1 2 3 0.00147346 0.00000321 0.00000000 0.00002464 0.00002444 0.00002444 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 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 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 2.66515 2.64118 2.37942 2.38800 2.67830 2.66236 1.93157 2.68164 2.65073 1.93269 2.67435 2.67534 2.68436 2.68430 2.64027 2.64569 2.06089 2.06905 2.88142 2.88656 2.08857 2.08190 2.08577 2.08978 2.07698 2.08960 2.16023 2.03963 2.06155 2.24165 2.01542 2.02611 2.11665 2.16433 2.00208 2.14157 2.05178 2.08978 2.03181 2.06593 2.18542 2.07846 2.05668 2.14725 2.05312 2.11131 2.11861 2.08738 2.12570 2.06987 2.13682 2.14953 1.99657 2.15219 2.14791 1.98309 1.89759 1.90046 1.98973 1.87356 1.88974 1.90932 1.94266 1.89443 1.94334 1.89711 1.88762 1.89773 2.27012 -0.88869 -0.64406 2.48031 -0.00063 3.11666 2.91090 -0.25500 0.00443 -3.12653 -3.13101 0.02120 0.00580 -3.13652 3.14121 -0.00111 0.01868 -3.13127 -3.10720 0.02603 -0.08018 3.10529 3.04521 -0.05250 3.11836 -0.00503 -0.03409 3.12571 3.14070 0.02258 0.00941 -3.10872 -3.13408 -0.01077 0.01602 3.13933 -3.06173 0.05714 0.03649 -3.12782 1.24849 -0.78763 -2.92481 -1.86859 2.37847 0.24129 2.07178 -0.01538 -2.10373 -1.06909 3.12693 1.03858 0.00007 -0.00006 -0.00008 0.00004 0.00008 0.00005 0.00009 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00007 0.00000 -0.00019 0.00018 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00008 0.00002 -0.00001 -0.00001 0.00018 0.00024 -0.00050 -0.00001 0.00015 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00003 0.00002 -0.00003 0.00030 -0.00008 0.00024 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00027 0.00005 0.00026 -0.00006 -0.00028 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 0.00015 0.00002 -0.00016 -0.00011 -0.00013 -0.00010 0.00002 0.00003 0.00000 0.00019 -0.00003 0.00012 -0.00010 -0.00014 0.00000 0.00003 -0.00005 0.00010 -0.00002 -0.00007 -0.00016 0.00004 -0.00001 0.00001 -0.00001 -0.00039 0.00016 0.00038 0.00008 -0.00009 0.00001 0.00027 -0.00006 -0.00020 -0.00007 0.00009 -0.00002 -0.00010 0.00009 0.00001 -0.00006 -0.00017 0.00025 0.00008 -0.00021 0.00013 -0.00012 0.00020 -0.00009 -0.00031 0.00016 0.00020 0.00006 -0.00007 0.00001 -0.00002 -0.00016 0.00053 0.00021 -0.00024 0.00001 0.00012 -0.00008 0.00008 0.00000 -0.00010 -0.00002 0.00057 0.00083 -0.00025 0.00001 -0.00153 -0.00274 -0.00073 -0.00194 0.00015 -0.00004 0.00011 -0.00008 -0.00007 -0.00021 -0.00003 -0.00017 0.00024 0.00038 0.00000 0.00014 -0.00010 -0.00053 0.00015 -0.00028 -0.00025 -0.00009 -0.00005 0.00010 0.00010 0.00013 -0.00008 -0.00005 0.00016 0.00000 0.00002 -0.00014 -0.00017 -0.00019 0.00026 0.00024 0.00069 0.00079 0.00091 0.00196 0.00206 0.00218 0.00011 0.00009 0.00011 0.00025 0.00023 0.00025 0.00013 -0.00015 -0.00001 0.00015 0.00013 0.00013 0.00009 -0.00001 -0.00002 0.00000 -0.00021 0.00004 -0.00012 0.00010 0.00014 0.00000 -0.00003 0.00004 -0.00015 0.00002 0.00008 0.00018 -0.00006 0.00001 -0.00001 0.00001 0.00032 -0.00013 -0.00033 -0.00007 0.00009 -0.00002 -0.00025 0.00004 0.00021 0.00007 -0.00010 0.00003 0.00010 -0.00009 -0.00002 0.00007 0.00016 -0.00024 -0.00008 0.00020 -0.00012 0.00011 -0.00020 0.00009 0.00033 -0.00022 -0.00008 -0.00005 0.00007 -0.00002 -0.00023 0.00027 -0.00014 -0.00028 0.00019 0.00018 -0.00012 0.00008 -0.00007 -0.00001 0.00010 0.00002 -0.00068 -0.00085 0.00012 -0.00006 0.00147 0.00237 0.00069 0.00158 -0.00013 0.00004 -0.00008 0.00009 0.00012 0.00021 0.00007 0.00016 -0.00017 -0.00029 -0.00001 -0.00013 0.00005 0.00044 -0.00012 0.00027 0.00022 0.00007 0.00004 -0.00010 -0.00008 -0.00012 0.00009 0.00004 -0.00013 0.00001 -0.00002 0.00013 0.00013 0.00017 -0.00026 -0.00022 -0.00586 -0.00554 -0.00588 -0.00677 -0.00645 -0.00679 -0.00024 -0.00021 -0.00024 -0.00033 -0.00030 -0.00033 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00009 0.00001 0.00000 -0.00001 -0.00026 -0.00002 0.00035 -0.00017 0.00001 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00002 -0.00013 -0.00004 -0.00004 -0.00038 -0.00003 -0.00037 0.00002 0.00000 0.00003 0.00001 0.00006 0.00001 0.00004 -0.00001 0.00006 0.00009 -0.00001 0.00001 -0.00005 -0.00009 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00509 -0.00473 -0.00504 -0.00475 -0.00439 -0.00469 -0.00014 -0.00013 -0.00013 -0.00009 -0.00008 -0.00008 2.66514 2.64117 2.37943 2.38799 2.67833 2.66236 1.93156 2.68165 2.65074 1.93268 2.67434 2.67536 2.68436 2.68430 2.64027 2.64569 2.06089 2.06905 2.88138 2.88656 2.08858 2.08192 2.08575 2.08978 2.07698 2.08960 2.16015 2.03966 2.06160 2.24166 2.01541 2.02610 2.11667 2.16431 2.00209 2.14157 2.05178 2.08979 2.03182 2.06593 2.18541 2.07847 2.05667 2.14725 2.05313 2.11129 2.11862 2.08737 2.12571 2.06988 2.13681 2.14944 1.99665 2.15219 2.14791 1.98308 1.89733 1.90044 1.99008 1.87339 1.88975 1.90938 1.94266 1.89443 1.94335 1.89710 1.88762 1.89773 2.27002 -0.88871 -0.64418 2.48027 -0.00067 3.11627 2.91087 -0.25537 0.00445 -3.12654 -3.13098 0.02122 0.00585 -3.13652 3.14125 -0.00112 0.01874 -3.13118 -3.10721 0.02605 -0.08024 3.10520 3.04523 -0.05252 3.11833 -0.00505 -0.03410 3.12571 3.14073 0.02258 0.00942 -3.10873 -3.13405 -0.01076 0.01602 3.13932 -3.06177 0.05713 0.03650 -3.12779 1.24340 -0.79236 -2.92984 -1.87335 2.37409 0.23660 2.07165 -0.01551 -2.10386 -1.06917 3.12686 1.03850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000087 0.008231 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591517e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 13 14 15 15 15 16 16 16 9 10 13 14 7 13 19 8 14 20 9 10 11 12 11 12 17 18 15 16 21 22 23 24 25 26 1.4103 1.3977 1.2591 1.2637 1.4173 1.4089 1.0221 1.4191 1.4027 1.0227 1.4152 1.4157 1.4205 1.4205 1.3972 1.4 1.0906 1.0949 1.5248 1.5275 1.1052 1.1017 1.1037 1.1059 1.0991 1.1058 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 7 7 13 8 8 14 5 5 9 6 6 11 1 1 7 2 2 7 8 8 9 8 8 10 3 3 5 4 4 6 13 13 13 21 21 22 14 14 14 24 24 25 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 19 19 14 20 20 9 10 10 11 12 12 7 11 11 7 12 12 9 17 17 10 18 18 5 15 15 6 16 16 21 22 23 22 23 23 24 25 26 25 26 26 123.7718 116.8625 118.118 128.4369 115.475 116.0873 121.2753 124.0072 114.7109 122.703 117.5585 119.7358 116.4142 118.3689 125.2152 119.0871 117.839 123.0282 117.6351 120.969 121.3875 119.598 121.7938 118.5949 122.4306 123.159 114.3949 123.3111 123.0661 113.6228 108.7238 108.8883 114.0032 107.3472 108.2741 109.3963 111.3062 108.5427 111.3454 108.6963 108.1529 108.7319 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 13 13 19 19 7 7 19 19 14 14 20 20 8 8 20 20 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 1 1 7 7 2 2 7 7 3 3 3 5 5 5 4 4 4 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 9 10 9 10 3 15 3 15 11 12 11 12 4 16 4 16 1 11 1 11 2 12 2 12 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 21 22 23 21 22 23 24 25 26 24 25 130.0684 -50.9182 -36.9019 142.1115 -0.0359 178.5713 166.7822 -14.6106 0.2539 -179.1373 -179.3939 1.215 0.332 -179.7094 179.978 -0.0634 1.0702 -179.4086 -178.0294 1.4917 -4.5942 177.9201 174.4776 -3.0082 178.6686 -0.2883 -1.953 179.0901 179.949 1.2936 0.5391 -178.1164 -179.5693 -0.617 0.9181 179.8704 -175.4245 3.274 2.0908 -179.2107 71.5332 -45.1277 -167.5791 -107.0626 136.2765 13.8251 118.7045 -0.8813 -120.5348 -61.2542 179.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 0 218.1160063999999 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722246 0.000000 4.729919 2.328973 0.000000 4.656049 6.510198 7.700643 0.000000 2.808949 2.832603 2.291833 6.567934 0.000000 4.810151 4.750114 6.328653 2.308401 5.699670 0.000000 2.362410 2.365607 2.811474 5.248498 1.426915 4.272785 0.000000 3.609597 3.615235 5.046622 2.910837 4.277228 1.423468 2.850362 0.000000 1.332830 3.611831 4.086453 4.133581 2.483135 3.730879 1.412505 2.406094 0.000000 3.613769 1.327307 2.843115 5.255383 2.492850 3.698474 1.414547 2.417121 2.389396 0.000000 2.329694 4.120516 5.056002 2.793806 3.774924 2.481242 2.472098 1.406169 1.391080 2.793591 0.000000 4.114945 2.328030 4.083756 4.304488 3.778668 2.422263 2.467946 1.412195 2.782278 1.392683 2.442251 0.000000 4.070623 2.833190 1.213217 7.660199 1.414132 6.558304 2.487863 5.175660 3.696958 3.050642 4.893159 4.408480 0.000000 5.214463 6.089851 7.520619 1.211209 6.670226 1.422213 5.267722 2.537021 4.406686 4.948411 3.018652 3.774483 7.645636 0.000000 4.902194 4.202052 2.411577 8.944195 2.442731 7.994157 3.793558 6.590657 4.854856 4.504334 6.160467 5.878475 1.501845 9.026415 0.000000 6.715363 7.157716 8.729182 2.403042 8.061976 2.443303 6.641731 3.814672 5.876710 6.141563 4.497587 4.840404 8.965687 1.501313 10.386600 0.000000 2.579662 5.220237 6.058298 2.079733 4.652013 2.744239 3.461790 2.182609 2.169214 3.893314 1.099772 3.443410 5.825537 2.720270 7.007512 4.208875 0.000000 5.204010 2.560439 4.550476 4.845027 4.644032 2.651735 3.443573 2.185278 3.871278 2.151994 3.436320 1.089179 5.073762 4.073495 6.546843 4.847331 4.354523 0.000000 2.587017 3.750409 3.199179 6.804230 1.016808 6.223729 2.088284 4.812985 2.709051 3.324384 4.075156 4.517013 2.125195 7.057347 2.593737 8.499643 4.795773 5.444329 0.000000 5.662340 4.753152 6.515671 3.198484 6.182147 1.023474 4.777919 2.081012 4.486809 3.923515 3.364098 2.535520 6.896548 2.109715 8.371245 2.547947 3.750424 2.318598 6.804812 0.000000 5.214302 4.481658 3.138390 9.304496 2.757650 8.361552 4.136869 6.953375 5.201121 4.838487 6.517437 6.225742 2.174082 9.395516 1.098090 10.760693 7.359713 6.881417 2.668663 8.736410 0.000000 5.891166 4.593729 2.567716 9.766311 3.377805 8.673098 4.617339 7.305197 5.755352 5.115793 7.002178 6.469833 2.141414 9.770512 1.103657 11.079021 7.888933 7.016734 3.669557 8.962476 1.768002 0.000000 4.702006 4.996464 3.135966 9.012090 2.775783 8.316874 4.123565 6.909071 4.930130 5.068224 6.282205 6.388981 2.173815 9.226426 1.097967 10.636953 7.005707 7.161504 2.664955 8.797086 1.777994 1.768337 0.000000 7.221197 7.241791 9.030411 3.133356 8.370089 2.766123 6.951827 4.138073 6.307143 6.326424 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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 -24.29613 -24.27990 -18.75578 -18.73807 -14.05025 -14.04080 -10.02195 -10.00673 -9.99992 -9.99983 -9.97071 -9.96310 -9.91910 -9.91293 -9.90916 -9.90241 -1.15389 -1.14252 -0.99638 -0.97966 -0.87609 -0.86480 -0.79155 -0.71639 -0.69615 -0.69074 -0.66365 -0.59936 -0.58873 -0.55682 -0.53285 -0.51967 -0.50621 -0.47398 -0.46341 -0.44856 -0.44008 -0.43139 -0.42792 -0.42307 -0.41768 -0.40906 -0.40534 -0.37721 -0.36399 -0.36235 -0.36052 -0.35914 -0.34706 -0.34113 -0.33188 -0.32644 -0.32124 -0.28558 -0.24660 -0.22572 -0.22425 -0.20786 -0.19405 -0.05959 -0.04027 -0.02361 -0.00185 0.03153 0.03865 0.07444 0.08901 0.09900 0.10527 0.11383 0.12380 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O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.13091 0.86137 1.02355 0.90625 1.41824 1.13841 1.39277 0.48178 0.31903 0.49281 1.13094 0.86130 1.02729 0.90729 1.28644 1.27202 1.38640 0.39108 0.39454 0.47945 1.13245 0.85922 0.97441 0.83923 1.31783 1.05832 1.03510 0.41655 0.22950 0.33180 1.13242 0.85927 0.97101 0.83781 1.33013 1.07427 1.01602 0.42962 0.19404 0.36997 1.15915 0.83113 0.82058 0.74625 0.94603 1.03560 1.13751 0.12586 0.23866 0.42213 1.15916 0.83112 0.82245 0.75753 0.96275 0.98052 1.16864 0.11989 0.18773 0.49058 1.17421 0.81416 0.74822 0.33266 0.82902 0.91832 0.88144 -0.03908 0.07967 0.22863 1.17436 0.81410 0.76554 0.28365 0.82692 0.94392 0.81215 -0.11807 -0.34431 0.19052 1.17437 0.81385 0.77732 0.27805 0.97380 0.71045 0.85779 -0.05828 0.01437 0.19086 1.17438 0.81390 0.78254 0.23411 0.85386 0.83588 0.84872 -0.06630 -0.02150 0.17194 1.17423 0.81409 0.74093 0.58704 0.92900 0.92830 0.81594 0.11920 0.19098 0.24678 1.17421 0.81412 0.73801 0.58011 0.90314 0.93190 0.84278 0.24406 0.18585 0.27378 1.17451 0.81416 0.79541 0.21410 0.89388 0.84250 0.76550 0.06959 0.06458 0.13528 1.17452 0.81414 0.79648 0.21649 0.88861 0.87201 0.73896 0.06279 0.04711 0.14824 1.17415 0.81429 0.72511 0.71624 0.88712 0.93454 0.93595 0.17034 0.23297 0.22012 1.17415 0.81429 0.72484 0.72160 0.89421 0.93275 0.93203 0.17932 0.23736 0.20753 0.49295 0.17307 0.51181 0.23481 0.49437 0.18858 0.49653 0.18950 0.50754 0.25169 0.50373 0.23311 0.50767 0.24891 0.50699 0.24866 0.50295 0.23015 0.50673 0.24778 -1.4392 -1.0451 -1.7034 2.4627 -73.6775 -92.3542 -93.3890 28.0985 -4.2108 0.1636 12.7961 -5.8806 -6.9154 28.0985 -4.2108 0.1636 7.9596 -20.1998 -1.3033 -6.9771 -14.5699 -15.7330 1.5352 2.6528 -5.7883 3.8521 -4397.9389 -827.1010 -156.9157 271.4887 -49.3193 -44.6441 -17.8371 -19.6679 -16.3500 -996.2229 -874.0170 -163.7237 1.9959 -10.9314 -22.7387 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 0 218.1160063999999 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821930 0.000000 4.607475 2.822530 0.000000 4.831694 6.666055 7.750830 0.000000 2.778972 2.889845 2.339434 6.660405 0.000000 4.901532 4.822743 6.410509 2.347635 5.708610 0.000000 2.401594 2.425194 2.874279 5.358449 1.417297 4.291668 0.000000 3.698515 3.698970 5.135065 2.979386 4.290671 1.419064 2.874017 0.000000 1.410337 3.672780 4.045679 4.235952 2.468629 3.735244 1.415206 2.410615 0.000000 3.665611 1.397650 3.083730 5.350860 2.501500 3.713790 1.415731 2.437692 2.383743 0.000000 2.411154 4.211389 5.055987 2.882394 3.778559 2.491941 2.497056 1.420505 1.397170 2.816607 0.000000 4.183689 2.396061 4.275658 4.378872 3.787404 2.428303 2.474890 1.420470 2.773443 1.400040 2.457074 0.000000 3.944714 3.068955 1.259133 7.716145 1.408860 6.592362 2.492705 5.213152 3.643270 3.157473 4.874798 4.495042 0.000000 5.352162 6.162620 7.555815 1.263673 6.700793 1.402708 5.310287 2.540899 4.450170 4.969638 3.060066 3.775204 7.666824 0.000000 4.818359 4.342250 2.451656 9.042981 2.466651 8.046518 3.817909 6.646268 4.850150 4.584596 6.179509 5.956122 1.524784 9.081341 0.000000 6.878506 7.217365 8.786580 2.456920 8.103051 2.453164 6.693069 3.833758 5.937888 6.163599 4.561337 4.842664 9.005865 1.527501 10.456921 0.000000 2.653477 5.301423 6.000809 2.182771 4.643146 2.760566 3.477314 2.191235 2.174538 3.907049 1.090576 3.452267 5.769667 2.789895 6.997603 4.308168 0.000000 5.277741 2.592090 4.800046 4.921908 4.651019 2.674102 3.447008 2.203486 3.867723 2.150869 3.461530 1.094895 5.187870 4.074563 6.637744 4.839284 4.377647 0.000000 2.555627 3.771683 3.223518 6.913315 1.022142 6.237091 2.088703 4.829751 2.713445 3.321442 4.087359 4.519432 2.094523 7.104526 2.582724 8.559296 4.800227 5.440017 0.000000 5.749310 4.813395 6.645623 3.222321 6.190377 1.022733 4.791343 2.075621 4.486082 3.934336 3.374405 2.538583 6.956429 2.067673 8.438457 2.511026 3.765232 2.338744 6.812862 0.000000 5.679482 4.348599 2.846713 9.719930 3.096588 8.531518 4.376765 7.151975 5.561063 4.897330 6.843646 6.291526 2.151378 9.655260 1.105224 10.976350 7.733697 6.840212 3.270827 8.823338 0.000000 5.359359 5.087913 2.693103 9.583674 3.276257 8.648522 4.540219 7.274036 5.477138 5.305050 6.780903 6.624256 2.150886 9.649923 1.101694 11.019152 7.551496 7.295723 3.430936 9.045812 1.778017 0.000000 4.533876 4.923199 3.360420 9.060417 2.584932 8.284586 3.998876 6.865966 4.830175 4.983362 6.216965 6.333686 2.216399 9.223472 1.103740 10.657041 6.935188 7.113553 2.249228 8.771725 1.790191 1.799896 0.000000 7.346452 7.255489 9.126675 3.176332 8.381602 2.765256 6.970967 4.132728 6.332431 6.316259 5.000194 4.967450 9.317425 2.187177 10.755662 1.105862 4.862297 4.814837 8.832979 2.575102 11.185235 11.397667 10.950899 0.000000 7.334388 8.190218 9.630696 2.566599 8.844690 3.371173 7.456839 4.664700 6.554406 7.066861 5.157550 5.798242 9.796794 2.146870 11.218545 1.099088 4.687835 5.885752 9.225295 3.579852 11.797274 11.759551 11.355384 1.791689 0.000000 7.328455 7.270091 8.740055 3.186232 8.350705 2.753089 6.947440 4.119983 6.313566 6.305153 4.990676 4.956651 9.109912 2.187600 10.602729 1.105771 4.858160 4.814291 8.910496 2.552869 11.108823 11.093507 10.906776 1.790981 1.792014 0.000000 1.2234897 0.2473576 0.2140369 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5916 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -845.379451090581 -845.233786112561 0.145664978020 -845.617577095740 -0.383790983178 -845.676995650968 -0.059418555228 -845.716080536046 -0.039084885079 -845.719569088090 -0.003488552044 -845.719909778016 -0.000340689926 -845.719947833979 -0.000038055963 -845.719956476455 -0.000008642476 -845.719973366463 -0.000016890007 -845.719973274058 0.000000092404 -845.719973651198 -0.000000377139 -845.719973733349 -0.000000082151 -845.719973758623 -0.000000025274 -845.719973759424 -0.000000000802 -845.719973759537 -0.000000000112 -845.719973759557 -0.000000000020 -845.719973759565 -0.000000000009 -845.719973760 18 8.427806718251e+02 -4.148987197917e+03 1.378319929551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66243284e-01 -4.11156074e-01 -6.70166461e-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 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017878243 0.057022801 0.004646178 0.027245792 -0.043113987 -0.022273168 -0.000048060 -0.049776127 0.042789682 -0.001562790 0.074818650 0.006047362 -0.011625280 -0.003608888 0.001198604 -0.002115656 0.005259222 0.000763705 0.006693121 0.001321541 0.000104505 -0.010301581 -0.008632552 -0.000245930 -0.009804389 -0.049576691 -0.006329506 -0.026959402 0.028081032 0.007392873 -0.009485173 0.009909006 0.001544393 -0.005695641 0.003243215 0.002661578 0.003016169 0.049944554 -0.028719103 0.013987558 -0.071912394 -0.007049062 0.018632885 0.000214506 0.001453424 -0.020081890 -0.001720959 0.001673180 0.005895310 -0.004174104 -0.000788489 0.001042931 -0.003830591 -0.000740181 0.003561910 0.004713849 0.000820419 -0.002184895 0.001730553 0.000267645 -0.000819201 0.001818879 -0.005217879 -0.003048330 -0.000725546 -0.000073102 -0.002284622 0.005069737 0.001323378 0.002010003 -0.003211653 -0.003938695 0.003503127 0.000762903 -0.000241371 0.002549860 -0.003626959 0.002929560 0.074818650 0.020003351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.743832006596 -845.743970546042 -0.000138539446 -845.743977679055 -0.000007133013 -845.743972300837 0.000005378218 -845.743978359549 -0.000006058712 -845.743978475198 -0.000000115649 -845.743978499493 -0.000000024295 -845.743978501225 -0.000000001732 -845.743978501405 -0.000000000179 -845.743978501442 -0.000000000038 -845.743978501443 -0.000000000001 -845.743978501 11 8.419002527743e+02 -4.115340576873e+03 1.361899665530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -24.291432 -24.284795 -18.757129 -18.740393 -14.064135 -14.050054 -10.027537 -10.012858 -10.011152 -10.009185 -9.985403 -9.975688 -9.934135 -9.924643 -9.919735 -9.908801 -1.119954 -1.116687 -0.971384 -0.956740 -0.886206 -0.870887 -0.801222 -0.723182 -0.705458 -0.691174 -0.666434 -0.607989 -0.592520 -0.561702 -0.537090 -0.520198 -0.513296 -0.471100 -0.459184 -0.447306 -0.436211 -0.431650 -0.425868 -0.417712 -0.413338 -0.403073 -0.392542 -0.377052 -0.369032 -0.367364 -0.365642 -0.362914 -0.348035 -0.340371 -0.331786 -0.329337 -0.319917 -0.286575 -0.250256 -0.237918 -0.222984 -0.210424 -0.204942 -0.074199 -0.054051 -0.035828 -0.013240 0.004655 0.026535 0.055912 0.072858 0.085652 0.090200 0.104073 0.108910 0.117935 0.132605 0.142974 0.143739 0.159149 0.163962 0.165067 0.174812 0.190387 0.196799 0.208757 0.212763 0.235701 0.244165 0.247413 0.253391 0.253588 0.264287 0.271420 0.278783 0.283767 0.288224 0.299948 0.308387 0.314034 0.322592 0.340281 0.354309 0.359109 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1.714331 1.791216 1.688565 1.886280 1.997393 1.562534 1.895622 2.103167 2.061741 1.529492 1.738545 1.173692 1.611830 1.683579 1.244555 2.554613 1.456717 1.457984 1.376039 1.435599 2.083713 2.202646 2.700901 1.995581 2.883037 1.721689 2.003928 1.926732 1.739795 2.393385 2.334838 1.860495 1.878763 1.760018 2.143184 2.113632 2.635359 1.370387 1.575287 2.245208 1.940838 1.601273 1.439154 1.417230 1.433472 1.203819 1.665129 1.278976 1.429072 1.090868 1.194890 1.688313 1.717276 2.226116 2.105010 1.905564 1.198862 1.317968 1.735490 1.494288 1.562020 1.154162 1.403082 1.159438 1.465066 1.666521 1.563300 1.433054 1.756402 1.646746 2.193133 1.952093 2.593094 1.778336 1.885298 2.566735 1.783058 2.825929 2.461431 1.782689 1.805069 1.603361 2.829777 2.439973 2.376432 2.298250 2.384904 2.492358 2.306314 2.166063 2.971475 2.623758 2.437640 2.227461 2.182803 2.592995 2.294755 2.127001 2.443073 2.621798 2.587568 2.624618 2.697335 2.961956 2.893238 2.712891 2.945064 2.944298 2.835881 3.175638 3.047408 3.023873 2.954725 2.960123 2.983024 3.003190 3.092758 2.539654 2.947028 2.620256 2.679486 2.939730 2.889260 2.852827 3.065503 2.935673 3.125124 2.554775 2.804517 2.743236 3.516101 3.301304 3.968249 5.037039 5.108329 6.375929 6.466465 57.407416 57.405761 57.406209 57.405812 57.406848 57.386588 57.387934 57.394736 57.400019 57.384696 80.073171 80.071495 105.846446 105.846239 135.436139 135.431934 8.419002527743D+02 PT2883.400S 2018-02-13T05:42:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F O O N N C C C C C C C C C C H H H H H H H H H H -0.165122 -0.136766 -0.194412 -0.214555 -0.462911 -0.480364 0.032747 0.651215 0.267420 0.372482 -0.546488 -0.687954 0.230486 0.240644 -0.810820 -0.818082 0.333981 0.253388 0.317051 0.313969 0.240768 0.263162 0.243422 0.244354 0.266894 0.245493 0.00000 -14.05005 -10.02754 -10.01286 -10.01115 -10.00919 -9.98540 -9.97569 -9.93413 -9.92464 -9.91973 -9.90880 -1.11995 -1.11669 -0.97138 -0.95674 -0.88621 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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 -24.29143 -24.28480 -18.75713 -18.74039 -14.06414 -14.05005 -10.02754 -10.01286 -10.01115 -10.00919 -9.98540 -9.97569 -9.93413 -9.92464 -9.91973 -9.90880 -1.11995 -1.11669 -0.97138 -0.95674 -0.88621 -0.87089 -0.80122 -0.72318 -0.70546 -0.69117 -0.66643 -0.60799 -0.59252 -0.56170 -0.53709 -0.52020 -0.51330 -0.47110 -0.45918 -0.44731 -0.43621 -0.43165 -0.42587 -0.41771 -0.41334 -0.40307 -0.39254 -0.37705 -0.36903 -0.36736 -0.36564 -0.36291 -0.34803 -0.34037 -0.33179 -0.32934 -0.31992 -0.28658 -0.25026 -0.23792 -0.22298 -0.21042 -0.20494 -0.07420 -0.05405 -0.03583 -0.01324 0.00465 0.02653 0.05591 0.07286 0.08565 0.09020 0.10407 0.10891 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.13099 0.86132 1.02604 0.91725 1.40156 1.12424 1.38984 0.48739 0.35684 0.50258 1.13099 0.86129 1.02815 0.91742 1.28209 1.26330 1.36943 0.42110 0.41595 0.48462 1.13253 0.85917 0.97610 0.85928 1.30659 1.03650 1.03197 0.43336 0.26734 0.32380 1.13252 0.85919 0.97429 0.86350 1.32616 1.03543 1.01559 0.44427 0.21896 0.37967 1.15915 0.83112 0.82278 0.73874 0.95229 1.03747 1.12788 0.12813 0.25298 0.40232 1.15914 0.83113 0.82414 0.74582 0.96857 0.99175 1.16038 0.10603 0.19541 0.47004 1.17421 0.81415 0.74963 0.33405 0.83416 0.91433 0.87713 -0.05707 0.04509 0.20719 1.17437 0.81412 0.76496 0.29684 0.82320 0.93435 0.81751 -0.11692 -0.31485 0.17833 1.17449 0.81382 0.77539 0.34673 0.95792 0.69140 0.84565 -0.07126 0.01302 0.19362 1.17448 0.81388 0.77843 0.30366 0.84377 0.81753 0.83429 -0.05676 -0.02089 0.16549 1.17425 0.81409 0.74390 0.58360 0.92487 0.92317 0.81257 0.12936 0.18366 0.23764 1.17424 0.81413 0.73904 0.58374 0.89670 0.92889 0.83921 0.24294 0.17528 0.26770 1.17461 0.81418 0.79646 0.24430 0.88250 0.81622 0.76081 0.08678 0.07181 0.12428 1.17458 0.81418 0.79523 0.24594 0.87617 0.85848 0.73114 0.07881 0.04303 0.15816 1.17419 0.81433 0.72689 0.71333 0.87886 0.91764 0.94238 0.16359 0.20085 0.23863 1.17418 0.81430 0.72470 0.72796 0.88839 0.92497 0.92831 0.18073 0.22941 0.20415 0.49578 0.16505 0.50825 0.23857 0.49041 0.19069 0.49658 0.18239 0.50238 0.23902 0.50401 0.23754 0.51049 0.27390 0.50448 0.25557 0.50440 0.22294 0.50454 0.25528 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 F F O O N N C C C C C C C C C C H H H H H H H H H H -0.198034 -0.174355 -0.226637 -0.249580 -0.452846 -0.452416 0.107142 0.628079 0.259223 0.346129 -0.527114 -0.661863 0.228053 0.224275 -0.770692 -0.797095 0.339165 0.253188 0.318900 0.321027 0.258600 0.258450 0.215614 0.239952 0.272657 0.240178 0.00000 -6.88261736e-01 -5.36487806e-01 -9.87746042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7494 -1.3636 -2.5106 3.3501 -74.9927 -93.1628 -95.3521 29.0074 -3.5948 0.0423 12.8432 -5.3269 -7.5163 29.0074 -3.5948 0.0423 18.4553 -23.4960 -5.2123 -7.2503 -21.0379 -26.6499 -2.4165 2.4471 -9.8778 5.7340 -4485.1518 -829.8450 -214.4191 274.4256 -34.0457 -61.4054 -51.2696 -6.9922 -42.6639 -1008.0849 -912.4081 -175.0785 -4.3187 -9.2555 -20.6473 0 -845.7439785 5.753E-9 1.389E-4 9.5485993,-3.9604359,-5.5881634,21.5663174,-2.6726425,0.0314381 C01 [X(C10H10F2N2O2)] -0.6882617 -0.5364878 -0.987746 @ 0.000019296 0.000064274 0.000020609 -0.000030525 0.000038482 0.000040064 -0.000040648 0.000270289 0.000227221 -0.000013848 0.000041283 -0.000000017 -0.000039796 0.000002284 0.000038541 -0.000034421 -0.000010677 -0.000000639 -0.000133137 0.000147730 0.000185679 0.000016359 0.000055688 0.000002040 0.000024574 -0.000122744 -0.000021280 0.000055694 -0.000068947 -0.000050258 -0.000043269 -0.000013396 -0.000005052 0.000027552 0.000008693 -0.000002537 -0.000014577 -0.000467931 -0.000748313 0.000019222 -0.000053937 0.000016325 0.000333046 -0.000366629 0.000020686 0.000003309 0.000000297 -0.000006875 0.000001511 -0.000000213 -0.000000984 -0.000009397 0.000004226 -0.000000871 0.000082708 0.000049873 -0.000071723 0.000000297 0.000003515 -0.000001235 -0.000077469 0.000165806 0.000079613 0.000138886 0.000180385 0.000123639 -0.000278305 0.000069990 0.000156268 -0.000003145 0.000000923 -0.000001716 -0.000004552 0.000000769 0.000000553 0.000000634 -0.000000030 0.000000263 218.1160063999999 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000255615 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10F2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1160063999999 0 1 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26269.inp" -scrdir="/scratch/" chk=000255615-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 000255615 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000730 0.000145 0.139712 0.031943 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.575954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.7966506362 180 424 180 59 59 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 26 26 26 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 0 218.1160063999999 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821931 0.000000 4.607475 2.822531 0.000000 4.831694 6.666056 7.750830 0.000000 2.778973 2.889845 2.339434 6.660406 0.000000 4.901533 4.822743 6.410509 2.347635 5.708611 0.000000 2.401594 2.425194 2.874279 5.358449 1.417298 4.291669 0.000000 3.698515 3.698970 5.135065 2.979387 4.290672 1.419065 2.874017 0.000000 1.410337 3.672780 4.045679 4.235953 2.468628 3.735245 1.415205 2.410615 0.000000 3.665612 1.397650 3.083730 5.350861 2.501500 3.713791 1.415732 2.437693 2.383743 0.000000 2.411154 4.211389 5.055987 2.882394 3.778560 2.491942 2.497056 1.420505 1.397170 2.816608 0.000000 4.183690 2.396061 4.275658 4.378872 3.787405 2.428303 2.474890 1.420469 2.773443 1.400040 2.457074 0.000000 3.944714 3.068955 1.259133 7.716145 1.408859 6.592362 2.492705 5.213152 3.643270 3.157473 4.874798 4.495042 0.000000 5.352162 6.162621 7.555815 1.263673 6.700794 1.402708 5.310288 2.540900 4.450170 4.969639 3.060066 3.775204 7.666823 0.000000 4.818358 4.342249 2.451656 9.042980 2.466650 8.046518 3.817909 6.646268 4.850149 4.584596 6.179509 5.956122 1.524784 9.081341 0.000000 6.878506 7.217366 8.786581 2.456920 8.103052 2.453164 6.693069 3.833758 5.937889 6.163600 4.561337 4.842664 9.005866 1.527501 10.456921 0.000000 2.653478 5.301423 6.000809 2.182770 4.643146 2.760567 3.477314 2.191235 2.174539 3.907050 1.090576 3.452266 5.769667 2.789895 6.997603 4.308167 0.000000 5.277741 2.592090 4.800046 4.921908 4.651019 2.674102 3.447008 2.203486 3.867723 2.150868 3.461530 1.094894 5.187870 4.074563 6.637744 4.839285 4.377646 0.000000 2.555627 3.771683 3.223518 6.913315 1.022142 6.237092 2.088703 4.829751 2.713445 3.321443 4.087359 4.519432 2.094523 7.104526 2.582723 8.559296 4.800228 5.440017 0.000000 5.749309 4.813395 6.645622 3.222321 6.190377 1.022732 4.791342 2.075620 4.486081 3.934336 3.374405 2.538583 6.956429 2.067673 8.438457 2.511027 3.765231 2.338744 6.812862 0.000000 5.679482 4.348599 2.846713 9.719930 3.096588 8.531519 4.376765 7.151976 5.561063 4.897330 6.843647 6.291527 2.151379 9.655260 1.105226 10.976351 7.733698 6.840213 3.270828 8.823338 0.000000 5.359359 5.087912 2.693103 9.583673 3.276257 8.648523 4.540219 7.274036 5.477137 5.305049 6.780903 6.624256 2.150886 9.649923 1.101694 11.019152 7.551496 7.295723 3.430936 9.045812 1.778017 0.000000 4.533876 4.923199 3.360420 9.060417 2.584932 8.284587 3.998876 6.865967 4.830175 4.983362 6.216966 6.333686 2.216399 9.223473 1.103739 10.657042 6.935189 7.113553 2.249228 8.771725 1.790191 1.799896 0.000000 7.346451 7.255489 9.126674 3.176332 8.381602 2.765255 6.970967 4.132727 6.332431 6.316259 5.000194 4.967449 9.317425 2.187176 10.755661 1.105862 4.862296 4.814837 8.832978 2.575101 11.185235 11.397666 10.950899 0.000000 7.334388 8.190219 9.630697 2.566599 8.844691 3.371173 7.456839 4.664700 6.554407 7.066862 5.157551 5.798243 9.796794 2.146870 11.218545 1.099088 4.687835 5.885752 9.225295 3.579853 11.797275 11.759552 11.355385 1.791689 0.000000 7.328454 7.270091 8.740055 3.186232 8.350705 2.753089 6.947440 4.119982 6.313566 6.305153 4.990676 4.956651 9.109912 2.187600 10.602728 1.105771 4.858159 4.814291 8.910496 2.552869 11.108824 11.093507 10.906776 1.790981 1.792014 0.000000 C10H10F2N2O2 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 0 218.1160063999999 AuxInfo=1/0/N:16,15,11,12,14,13,8,9,10,7,1,2,6,5,4,3/E:(3,4)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26FFO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s7;s8s9;s8s10;s3s5;s4s6;s13;s14;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2234895 0.2473576 0.2140369 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= 6786 NPrTT= 35346 LenC2= 5916 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -845.399635230211 -845.129360147374 0.270275082837 -845.630236645035 -0.500876497661 -845.694883806515 -0.064647161480 -845.737271422053 -0.042387615538 -845.743105473781 -0.005834051728 -845.743860368704 -0.000754894923 -845.743932323471 -0.000071954767 -845.743947310165 -0.000014986694 -845.743949650310 -0.000002340146 -845.743974898805 -0.000025248494 -845.743974893206 0.000000005599 -845.743975049896 -0.000000156690 -845.743975085654 -0.000000035759 -845.743975107657 -0.000000022002 -845.743975108399 -0.000000000742 -845.743975108436 -0.000000000037 -845.743975108423 0.000000000013 -845.743975108 18 8.419001022986e+02 -4.115340069567e+03 1.361899341524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662861. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 4.39D+02 1.61D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.14D+02 2.43D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 6.92D-01 8.04D-02. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 3.81D-04 1.93D-03. 61 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 8.94D-08 4.09D-05. 14 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 1.46D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 3.16D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.883 1.667 125.876 -2.595 -3.243 72.018 349.202 -13.986 285.587 -7.526 -13.684 123.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.500S 2018-02-13T05:47:24.000+01:00 -24.29144 -24.28480 -18.75714 -18.74040 -14.06413 -14.05007 -10.02754 -10.01287 -10.01115 -10.00919 -9.98541 -9.97569 -9.93414 -9.92465 -9.91974 -9.90881 -1.11996 -1.11669 -0.97138 -0.95675 -0.88621 -0.87089 -0.80122 -0.72318 -0.70546 -0.69117 -0.66644 -0.60799 -0.59252 -0.56170 -0.53709 -0.52020 -0.51330 -0.47110 -0.45919 -0.44731 -0.43621 -0.43165 -0.42587 -0.41771 -0.41334 -0.40308 -0.39254 -0.37705 -0.36903 -0.36737 -0.36564 -0.36291 -0.34804 -0.34037 -0.33179 -0.32934 -0.31992 -0.28658 -0.25026 -0.23792 -0.22299 -0.21043 -0.20495 -0.07420 -0.05405 -0.03583 -0.01324 0.00466 0.02654 0.05591 0.07285 0.08565 0.09020 0.10407 0.10891 0.11794 0.13261 0.14296 0.14373 0.15914 0.16394 0.16508 0.17481 0.19038 0.19679 0.20874 0.21275 0.23570 0.24413 0.24737 0.25338 0.25357 0.26427 0.27140 0.27875 0.28380 0.28823 0.29994 0.30838 0.31405 0.32259 0.34028 0.35430 0.35911 0.37097 0.37158 0.37939 0.38116 0.39237 0.40209 0.40672 0.43051 0.43810 0.47992 0.48518 0.48643 0.49783 0.50780 0.51766 0.53852 0.54475 0.56155 0.58838 0.59294 0.61446 0.63174 0.64879 0.65894 0.71178 0.74224 0.74740 0.77099 0.77863 0.79046 0.81159 0.81182 0.82554 0.87688 0.88089 0.89838 0.90545 0.91956 0.93129 0.95354 0.96897 0.97714 0.98272 1.00512 1.03580 1.04179 1.06168 1.06652 1.08024 1.09255 1.11861 1.13087 1.16256 1.17374 1.20978 1.23870 1.29840 1.33470 1.39708 1.48425 1.65660 1.67748 1.89971 1.97906 22.23981 22.39183 22.40489 22.51827 22.53220 22.59530 22.59757 22.61229 22.66650 22.74605 31.45987 31.50047 41.52492 41.54673 52.96511 53.00219 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 F F O O N N C C C C C C C C C C H H H H H H H H H H -0.198033 -0.174359 -0.226624 -0.249580 -0.452888 -0.452420 0.107202 0.628040 0.259141 0.346216 -0.527124 -0.661953 0.228047 0.224292 -0.770728 -0.797042 0.339211 0.253206 0.318915 0.321025 0.258618 0.258471 0.215622 0.239940 0.272638 0.240164 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 F F O O N N C C C C C C C C C C -0.198033 -0.174359 -0.226624 -0.249580 -0.133973 -0.131395 0.107202 0.628040 0.259141 0.346216 -0.187912 -0.408746 0.228047 0.224292 -0.038017 -0.044300 0.00000 -7.14563456e-01 -6.43213789e-01 -9.01580890e-01 2.23882626e+02 1.66699906e+00 1.25876467e+02 -2.59450913e+00 -3.24296589e+00 7.20178869e+01 -79.7168 -5.5134 -2.2037 -0.0008 -0.0007 -0.0006 6.8241 38.4371 53.9469 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 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 -79.6849 38.3787 53.9105 62.1875 73.8835 89.1355 95.9852 138.9653 167.3270 235.9468 247.3278 251.3415 271.2725 282.1981 291.7051 363.6816 394.9006 479.1933 494.8668 532.8512 551.4842 555.0093 568.9111 572.5777 586.0446 611.2343 628.0757 653.9937 710.8906 717.9775 819.5680 849.9534 902.7799 912.0162 921.5688 959.6727 982.0969 1000.4138 1015.9266 1032.6091 1039.4972 1131.8683 1199.4079 1215.4254 1232.0488 1251.2484 1339.5190 1364.4824 1378.5513 1386.9942 1423.5159 1446.4826 1449.7397 1458.0958 1467.6270 1468.4095 1512.0659 1517.8240 1595.7126 1636.3357 1638.1213 1648.9359 2989.2618 2996.7443 3074.3261 3088.4742 3115.7895 3138.4849 3158.0811 3201.7219 3529.3775 3541.7934 1.0372 4.8418 1.4151 5.9393 2.7711 4.1548 4.4275 6.0993 10.0233 6.5203 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