Gaussian 09 GINC-KIMIK2022 CBGUSER 000074437 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.09700959999992 0 1 AuxInfo=1/0/N:14,9,10,11,12,13,7,8,15,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23FFFOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s4;s7;s7;s8s9;s8s10;s5s6;s13;s1s2s3s4;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8525.inp" -scrdir="/scratch/" chk=000074437.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 000074437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 8 15 13 7 13 20 9 10 11 12 11 16 12 17 18 19 14 21 22 23 1.3499 1.3524 1.35 1.3609 1.4233 1.2267 1.3952 1.4014 1.018 1.3949 1.3948 1.3949 1.3948 1.3949 1.081 1.3949 1.087 1.0866 1.0866 1.5081 1.0936 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 13 6 6 9 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 6 13 13 13 21 21 22 1 1 1 2 2 3 4 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 14 14 14 15 15 15 15 15 15 15 13 20 20 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 6 14 14 21 22 23 22 23 23 2 3 4 3 4 4 118.2713 128.1269 115.2507 116.6224 120.0127 119.9926 119.9946 119.9918 120.0064 120.0018 120.0016 124.2485 115.7497 120.0037 120.7942 119.2021 119.9982 120.7005 119.2998 120.0 120.3152 119.6848 127.4381 120.7995 111.7621 109.7366 109.8205 109.8407 108.9885 109.541 108.8934 107.9414 109.8877 111.0848 107.9328 108.7933 111.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 13 13 20 20 7 7 20 20 6 6 10 10 6 6 9 9 4 4 12 12 4 4 11 11 7 7 16 16 7 7 17 17 5 5 5 6 6 6 4 4 4 4 4 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 8 8 15 15 15 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 12 1 2 3 9 10 9 10 5 14 5 14 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 21 22 23 21 22 23 -60.0004 120.0565 -29.9913 -148.6731 92.6539 -0.0125 -179.9908 -179.9908 0.0308 0.201 -179.9992 -179.8209 -0.0211 -179.9799 0.1474 -0.0015 -179.8742 179.9799 -0.0101 0.0015 -179.9885 -179.9416 -0.4001 0.0015 179.543 179.9416 -0.0685 -0.0015 179.9884 0.0 -179.5479 179.8832 0.3352 0.0 -179.99 179.9901 0.0001 117.9986 -1.7876 -121.5215 -61.8164 178.3974 58.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 4972 LenP2D= 16917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00624 0.00659 0.01624 0.01685 0.01727 0.02050 0.02083 0.02150 0.02160 0.02162 0.02173 0.02249 0.02307 0.02517 0.03749 0.06715 0.06886 0.14323 0.15130 0.15589 0.15889 0.15969 0.16006 0.16078 0.16182 0.16305 0.16433 0.17180 0.20232 0.21907 0.23058 0.23735 0.24799 0.25135 0.25595 0.26484 0.27246 0.28979 0.31093 0.33794 0.34380 0.34423 0.34792 0.35186 0.35263 0.35536 0.35821 0.39810 0.42317 0.43268 0.43927 0.44775 0.46219 0.46411 0.46760 0.47222 0.50236 0.53808 0.53969 0.56640 0.63253 0.92201 RFO step: Lambda=-3.86659790D-08. 1 2 3 0.00153906 0.00000175 0.00000000 0.00000143 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.69956 2.63423 2.68163 2.74544 2.59502 2.39041 2.68822 2.64666 1.93179 2.68786 2.68793 2.65370 2.66009 2.66418 2.06135 2.65988 2.07303 2.06676 2.06534 2.88460 2.08587 2.08488 2.08611 2.07682 2.24328 2.01396 2.02593 2.14568 2.04864 2.08886 2.04470 2.10391 2.13147 2.08588 2.08349 2.11381 2.10926 2.09541 2.07849 2.08680 2.08957 2.10681 2.06390 2.10937 2.10991 2.15491 2.12828 1.99999 1.90061 1.90021 1.99243 1.86966 1.89775 1.89938 1.87197 1.84101 1.98403 1.88676 1.88913 1.98574 -2.00147 1.22286 -1.14899 3.05642 0.95892 0.00042 3.13845 3.13751 -0.00765 -0.00607 3.13207 3.14005 -0.00499 -3.13562 0.00291 0.00961 -3.13503 -3.14093 -0.00607 -0.00278 3.13207 -3.07243 0.06836 -0.01497 3.12582 3.07623 -0.06465 0.02157 -3.11931 -0.00100 3.14140 -3.13948 0.00292 -0.01245 3.12843 3.13582 -0.00649 1.05545 -0.97754 -3.10354 -2.08275 2.16745 0.04144 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00013 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00013 -0.00014 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00017 0.00018 -0.00003 -0.00005 0.00020 -0.00016 -0.00003 0.00005 0.00000 -0.00010 0.00007 -0.00003 0.00005 0.00001 0.00221 0.00239 0.00008 0.00001 0.00000 0.00008 0.00007 0.00003 0.00001 -0.00002 -0.00015 0.00003 -0.00010 0.00013 0.00003 0.00015 0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00003 0.00005 -0.00021 -0.00014 0.00011 0.00004 0.00029 0.00022 -0.00001 -0.00008 0.00009 0.00002 -0.00014 -0.00007 -0.00015 -0.00007 0.00104 0.00128 0.00112 0.00117 0.00141 0.00125 0.00006 -0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00016 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00010 -0.00010 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00006 0.00002 -0.00008 -0.00008 0.00002 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00009 -0.00012 0.00005 -0.00002 0.00000 0.00073 0.00061 0.00022 0.00030 0.00024 0.00009 0.00010 0.00005 0.00006 -0.00015 0.00008 -0.00011 0.00012 -0.00005 0.00002 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00010 0.00014 0.00003 -0.00005 0.00003 -0.00018 -0.00010 -0.00001 0.00010 -0.00009 0.00002 0.00011 0.00003 0.00010 0.00002 -0.00162 -0.00158 -0.00162 -0.00185 -0.00181 -0.00184 0.00009 -0.00007 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00030 -0.00003 0.00005 -0.00001 -0.00004 0.00002 0.00003 0.00023 -0.00024 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00015 0.00010 -0.00011 -0.00004 0.00021 -0.00017 0.00002 0.00006 0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00001 0.00294 0.00299 0.00031 0.00030 0.00024 0.00017 0.00016 0.00008 0.00007 -0.00017 -0.00007 -0.00008 0.00002 0.00008 0.00005 0.00008 0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00002 -0.00005 -0.00008 -0.00011 0.00006 0.00007 0.00011 0.00011 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00058 -0.00030 -0.00049 -0.00068 -0.00039 -0.00059 2.69965 2.63415 2.68165 2.74543 2.59506 2.39037 2.68820 2.64665 1.93178 2.68788 2.68792 2.65371 2.66007 2.66415 2.06134 2.65990 2.07303 2.06676 2.06535 2.88454 2.08589 2.08490 2.08608 2.07653 2.24325 2.01401 2.02592 2.14564 2.04865 2.08889 2.04493 2.10368 2.13148 2.08586 2.08348 2.11384 2.10923 2.09542 2.07851 2.08681 2.08952 2.10686 2.06391 2.10935 2.10993 2.15497 2.12813 2.00008 1.90050 1.90018 1.99264 1.86949 1.89777 1.89944 1.87199 1.84099 1.98398 1.88679 1.88917 1.98574 -1.99852 1.22585 -1.14868 3.05672 0.95917 0.00059 3.13861 3.13759 -0.00758 -0.00624 3.13200 3.13997 -0.00497 -3.13555 0.00296 0.00970 -3.13497 -3.14098 -0.00611 -0.00284 3.13203 -3.07245 0.06831 -0.01505 3.12571 3.07629 -0.06458 0.02167 -3.11920 -0.00101 3.14142 -3.13947 0.00296 -0.01248 3.12838 3.13577 -0.00655 1.05487 -0.97784 -3.10403 -2.08342 2.16705 0.04086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.006919 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916239e-07 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 8 15 13 7 13 20 9 10 11 12 11 16 12 17 18 19 14 21 22 23 1.4285 1.394 1.4191 1.4528 1.3732 1.2649 1.4225 1.4006 1.0223 1.4224 1.4224 1.4043 1.4077 1.4098 1.0908 1.4075 1.097 1.0937 1.0929 1.5265 1.1038 1.1033 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 13 6 6 9 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 6 13 13 13 21 21 22 1 1 1 2 2 3 4 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 14 14 14 15 15 15 15 15 15 15 13 20 20 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 6 14 14 21 22 23 22 23 23 2 3 4 3 4 4 118.9933 128.5307 115.3915 116.0773 122.9384 117.3782 119.6831 117.1527 120.5454 122.1244 119.5121 119.375 121.1127 120.8518 120.0582 119.0889 119.5649 119.7236 120.7115 118.2528 120.8581 120.8891 123.4674 121.9415 114.5908 108.8968 108.8741 114.158 107.1234 108.733 108.8265 107.2562 105.4819 113.6767 108.1035 108.2393 113.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 13 13 20 20 7 7 20 20 6 6 10 10 6 6 9 9 4 4 12 12 4 4 11 11 7 7 16 16 7 7 17 17 5 5 5 6 6 4 4 4 4 4 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 8 8 15 15 15 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 11 12 1 2 3 9 10 9 10 5 14 5 14 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 21 22 23 21 22 -114.6755 70.0647 -65.8321 175.1197 54.9422 0.024 179.8197 179.766 -0.4383 -0.3477 179.4546 179.9118 -0.286 -179.658 0.167 0.5508 -179.6242 -179.9622 -0.348 -0.1595 179.4546 -176.0373 3.917 -0.8578 179.0964 176.2547 -3.7041 1.2356 -178.7233 -0.057 179.9892 -179.8788 0.1674 -0.7132 179.2457 179.669 -0.3721 60.473 -56.0089 -177.8198 -119.3326 124.1855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.09700959999992 AuxInfo=1/0/N:14,9,10,11,12,13,7,8,15,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23FFFOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s4;s7;s7;s8s9;s8s10;s5s6;s13;s1s2s3s4;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185376 0.000000 2.210124 2.185345 0.000000 2.287032 2.257209 2.287157 0.000000 6.672446 8.378853 7.116240 6.520925 0.000000 5.947538 7.503930 6.825726 5.545809 2.357695 0.000000 4.690335 6.134676 5.513101 4.150646 3.011003 1.395163 0.000000 2.632203 3.459049 3.111901 1.360874 5.268496 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5.236547 4.351958 0.000000 4.683379 4.380574 3.538360 2.633084 4.707094 4.673534 3.444984 2.165898 2.181439 3.914701 1.093680 3.442528 5.171748 6.695696 3.583596 2.532042 5.011648 0.000000 2.558113 4.253904 3.855061 2.725532 6.423840 4.610244 3.455543 2.180416 3.941525 2.180646 3.449171 1.092933 5.937106 7.032853 3.097014 5.032253 2.502056 4.339414 0.000000 6.835345 8.228490 6.962509 6.156132 3.222435 1.022258 2.077443 4.723768 3.379650 2.537823 4.524068 3.942920 2.065258 2.529166 6.906048 3.745906 2.302632 5.504999 4.637986 0.000000 9.559161 10.688892 9.080228 8.648992 2.767052 3.178113 4.487711 7.215065 5.098147 5.532260 6.485893 6.837490 2.154025 1.103794 9.382120 4.711870 5.522370 7.147191 7.690834 3.283330 0.000000 9.830696 10.842628 9.534554 8.667172 2.739490 3.207459 4.518220 7.250528 5.114942 5.573541 6.508564 6.877710 2.153345 1.103273 9.603892 4.712781 5.568065 7.162502 7.732908 3.327270 1.775579 0.000000 8.990106 10.324222 8.940060 8.224437 3.367005 2.575304 3.988916 6.775322 4.993387 4.714622 6.326041 6.112643 2.219912 1.103922 9.003518 4.930527 4.431796 7.171118 6.822818 2.186463 1.794344 1.794968 0.000000 1.9459831 0.2209589 0.2096858 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 4915 LenP2D= 16650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.32D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -851.182817416864 -851.140582995525 0.042234421339 -851.431750404110 -0.291167408585 -851.469390058082 -0.037639653972 -851.522285864467 -0.052895806385 -851.524667667592 -0.002381803125 -851.524972487886 -0.000304820294 -851.525030708248 -0.000058220362 -851.525034770508 -0.000004062260 -851.525107207905 -0.000072437398 -851.525107345448 -0.000000137542 -851.525107398000 -0.000000052552 -851.525107494071 -0.000000096072 -851.525107506782 -0.000000012710 -851.525107507320 -0.000000000538 -851.525107507357 -0.000000000037 -851.525107507368 -0.000000000011 -851.525107507 17 8.488541191731e+02 -3.991313088327e+03 1.296554263112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42990709e+00 -1.45795532e+00 -3.66588967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017553272 0.009242933 -0.042913608 0.033454321 -0.016838599 0.000682544 0.005221472 0.043968459 0.015827019 0.060225509 -0.003389508 0.004491731 0.021014952 0.046549754 0.011209808 -0.008913321 -0.001044793 -0.001394053 -0.008988519 0.009452627 -0.000034273 -0.039187050 0.003819532 -0.006863056 0.016254459 0.019877133 0.005913226 0.002955047 -0.010486420 0.000111879 -0.002906716 0.003791737 0.002382953 0.005413709 -0.011510065 -0.000267637 -0.018101582 -0.040023166 -0.009737413 -0.005533699 -0.002146823 -0.000671348 -0.022333008 -0.037484488 0.027346230 -0.011087985 0.000830207 -0.001527377 -0.003347695 -0.005502769 -0.001364935 0.003220346 0.004488703 0.001458820 0.004714127 -0.003419411 -0.000299565 -0.004421076 -0.001998447 -0.000930069 -0.003714459 -0.004516685 -0.006603756 -0.001325386 0.002899932 0.000225195 -0.005060173 -0.006559843 0.002957684 0.060225509 0.017124020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.547449028856 -851.547884372093 -0.000435343238 -851.547885776567 -0.000001404474 -851.547885725645 0.000000050922 -851.547973649030 -0.000087923385 -851.547973365532 0.000000283497 -851.547973864209 -0.000000498677 -851.547973920328 -0.000000056119 -851.547973940967 -0.000000020639 -851.547973941447 -0.000000000480 -851.547973941462 -0.000000000015 -851.547973941486 -0.000000000023 -851.547973941 12 8.477710568210e+02 -3.943968128021e+03 1.273648776804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -24.319397 -24.312990 -24.311913 -18.848338 -18.754392 -14.064431 -10.204018 -10.026916 -9.993386 -9.980113 -9.938569 -9.938155 -9.933754 -9.924938 -9.920699 -1.210653 -1.130187 -1.120201 -1.031235 -0.969562 -0.884185 -0.804276 -0.727148 -0.708428 -0.687719 -0.644524 -0.600822 -0.589837 -0.556484 -0.540635 -0.536858 -0.529750 -0.511789 -0.453584 -0.435446 -0.430146 -0.422460 -0.417479 -0.405458 -0.400375 -0.397865 -0.390877 -0.386970 -0.372916 -0.372001 -0.368588 -0.361916 -0.355287 -0.353677 -0.344761 -0.329899 -0.306994 -0.284884 -0.254255 -0.221571 -0.218115 -0.072895 -0.064616 -0.022609 0.012725 0.021481 0.031147 0.047597 0.066695 0.079826 0.084122 0.100377 0.113179 0.126960 0.132025 0.148360 0.148644 0.153087 0.171008 0.178385 0.189835 0.214078 0.230506 0.231869 0.239934 0.250847 0.257402 0.264428 0.268482 0.273702 0.288909 0.298801 0.311917 0.312869 0.327427 0.334256 0.349122 0.355347 0.363889 0.368871 0.376870 0.388603 0.395422 0.407353 0.420866 0.424132 0.461116 0.472823 0.488345 0.492853 0.538456 0.562697 0.588811 0.606953 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13104 0.86123 1.03177 0.91158 1.40820 1.15830 1.33848 0.50159 0.37444 0.45786 1.13104 0.86122 1.03543 0.89997 1.13868 1.40330 1.36847 0.33542 0.48998 0.46929 1.13105 0.86122 1.03336 0.90774 1.40290 1.25258 1.24914 0.49772 0.41904 0.40662 1.13229 0.85939 0.94516 0.89033 0.98758 1.34136 1.12722 0.16537 0.47211 0.33522 1.13252 0.85920 0.97344 0.86254 1.31542 1.03921 1.02447 0.44120 0.23981 0.36254 1.15916 0.83110 0.82626 0.74218 0.97073 1.00607 1.13880 0.13602 0.19405 0.44963 1.17440 0.81411 0.76653 0.31468 0.81237 0.93774 0.81807 -0.10209 -0.17963 0.14735 1.17444 0.81402 0.76861 0.34540 0.70438 0.95429 0.87470 -0.07020 -0.10964 0.18108 1.17435 0.81409 0.75301 0.55377 0.92623 0.91900 0.77786 0.05783 0.12967 0.20987 1.17434 0.81411 0.74697 0.55798 0.91216 0.90603 0.80899 0.12188 0.12752 0.25196 1.17438 0.81405 0.75321 0.56827 0.92092 0.91504 0.78404 0.05846 0.14239 0.22743 1.17436 0.81409 0.75336 0.53771 0.92616 0.91176 0.78759 0.06528 0.12243 0.21631 1.17459 0.81418 0.79553 0.24164 0.88681 0.83342 0.74611 0.07988 0.05732 0.14257 1.17419 0.81432 0.72646 0.71935 0.88041 0.92185 0.93697 0.16418 0.20371 0.23705 1.17483 0.81420 0.82640 0.19106 0.77694 0.74111 0.75605 0.09447 0.09779 0.12260 0.50289 0.17828 0.51419 0.25779 0.50937 0.22815 0.50932 0.22456 0.49655 0.19715 0.50288 0.23501 0.50302 0.23432 0.51097 0.27508 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 F F F O O N C C C C C C C C C H H H H H H H H -0.174492 -0.132812 -0.161365 -0.256016 -0.250343 -0.454001 0.496475 0.362924 -0.315692 -0.421931 -0.358189 -0.309055 0.227958 -0.778487 0.404540 0.318835 0.228027 0.262488 0.266123 0.306295 0.262108 0.262658 0.213952 0.00000 -1.79503559e+00 -1.42449337e+00 -3.91581191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5625 -3.6207 -0.9953 5.9090 -85.8495 -82.6391 -88.7141 13.4696 6.8862 2.2636 -0.1152 3.0952 -2.9799 13.4696 6.8862 2.2636 -96.9251 -0.8933 -2.9593 21.0098 -43.4364 -22.5417 3.4415 7.5360 -3.0540 1.9924 -4744.3375 -487.5938 -250.0405 280.8462 116.0878 157.5905 -32.8975 26.8269 -49.8872 -972.4632 -876.5809 -126.4907 -35.2485 37.4273 34.6799 0 -851.5479739 4.698E-9 1.303E-5 -0.0856819,2.3011688,-2.2154869,10.0143461,5.1197573,1.6829235 C01 [X(C9H8F3N1O2)] -1.7950356 -1.4244934 -0.3915812 @ -0.000002276 0.000017337 0.000006968 -0.000019399 -0.000003811 -0.000010824 -0.000002919 -0.000001127 -0.000013594 0.000024940 -0.000039782 0.000029061 -0.000003939 0.000008797 -0.000004302 -0.000008944 0.000003780 0.000013820 0.000004103 -0.000000491 0.000001961 -0.000028879 0.000036555 -0.000009542 0.000003202 -0.000001648 0.000000230 0.000000453 -0.000000989 0.000000287 -0.000002540 0.000005875 -0.000020318 -0.000002247 -0.000013025 0.000017932 0.000009890 -0.000011101 -0.000018877 0.000009254 -0.000014300 0.000002554 0.000035003 0.000018861 -0.000026154 -0.000001226 0.000003129 -0.000009876 0.000001063 -0.000002000 0.000010690 -0.000002184 0.000006558 -0.000010726 -0.000001539 -0.000001811 0.000009003 -0.000002503 -0.000004349 0.000011015 -0.000004120 -0.000002158 0.000007379 -0.000002063 -0.000001752 0.000009066 -0.000003129 -0.000002548 0.000004246 211.09700959999992 AuxInfo=1/0/N:14,9,10,11,12,13,7,8,15,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23FFFOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s4;s7;s7;s8s9;s8s10;s5s6;s13;s1s2s3s4;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000074437 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.09700959999992 0 1 AuxInfo=1/0/N:14,9,10,11,12,13,7,8,15,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23FFFOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s4;s7;s7;s8s9;s8s10;s5s6;s13;s1s2s3s4;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17504.inp" -scrdir="/scratch/" chk=000074437-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 000074437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000083 0.000031 0.128519 0.034840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.583034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.0003119734 166 392 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 211.09700959999992 AuxInfo=1/0/N:14,9,10,11,12,13,7,8,15,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23FFFOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s4;s7;s7;s8s9;s8s10;s5s6;s13;s1s2s3s4;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272739 0.000000 2.266431 2.277329 0.000000 2.345641 2.242135 2.338940 0.000000 8.059005 8.714544 7.316916 6.633793 0.000000 6.636593 7.794935 6.489262 5.675326 2.348537 0.000000 5.335166 6.383303 5.175980 4.253862 2.984838 1.422541 0.000000 2.998901 3.610951 2.902631 1.452824 5.303185 4.224576 2.803418 0.000000 5.292077 5.842129 4.646887 3.737826 2.896495 2.499414 1.422356 2.431725 0.000000 4.369388 5.770246 4.765651 3.756041 4.385198 2.430596 1.422390 2.416298 2.459679 0.000000 4.265510 4.494948 3.517111 2.438199 4.254344 3.770163 2.446695 1.404278 1.409822 2.821254 0.000000 3.064375 4.413827 3.690327 2.484132 5.385809 3.733584 2.461261 1.407660 2.848697 1.407550 2.460855 0.000000 7.828724 8.791244 7.396925 6.667776 1.264950 1.400554 2.543104 5.244671 3.069950 3.776316 4.475693 4.993076 0.000000 9.066021 10.196838 8.764984 8.077452 2.444033 2.463932 3.845993 6.634265 4.573644 4.857384 5.969337 6.193912 1.526466 0.000000 1.428543 1.393973 1.419056 1.373225 7.547460 6.501229 5.109673 2.435258 4.692001 4.470364 3.445410 3.154375 7.537588 8.907846 0.000000 6.285807 6.646827 5.390905 4.619015 2.175083 2.741734 2.176029 3.428552 1.090818 3.444571 2.183296 3.939418 2.773752 4.289060 5.570991 0.000000 4.870403 6.531333 5.570496 4.643418 4.898792 2.644711 2.188542 3.410472 3.455000 1.097003 3.918246 2.164711 4.042629 4.821558 5.236546 4.351958 0.000000 4.683379 4.380575 3.538360 2.633085 4.707094 4.673534 3.444984 2.165898 2.181439 3.914701 1.093681 3.442529 5.171749 6.695696 3.583596 2.532042 5.011648 0.000000 2.558114 4.253904 3.855062 2.725532 6.423840 4.610243 3.455543 2.180417 3.941526 2.180646 3.449171 1.092932 5.937106 7.032853 3.097014 5.032254 2.502056 4.339415 0.000000 6.835346 8.228491 6.962509 6.156133 3.222436 1.022258 2.077442 4.723768 3.379651 2.537824 4.524068 3.942920 2.065258 2.529166 6.906048 3.745906 2.302633 5.504999 4.637986 0.000000 9.559161 10.688892 9.080228 8.648991 2.767052 3.178113 4.487710 7.215065 5.098147 5.532260 6.485893 6.837490 2.154024 1.103793 9.382120 4.711869 5.522369 7.147191 7.690834 3.283329 0.000000 9.830696 10.842628 9.534554 8.667172 2.739490 3.207459 4.518220 7.250528 5.114942 5.573541 6.508564 6.877709 2.153344 1.103272 9.603892 4.712781 5.568065 7.162502 7.732908 3.327269 1.775578 0.000000 8.990106 10.324221 8.940059 8.224437 3.367005 2.575305 3.988915 6.775322 4.993387 4.714622 6.326040 6.112643 2.219912 1.103922 9.003517 4.930527 4.431795 7.171117 6.822817 2.186463 1.794344 1.794968 0.000000 C9H8F3NO2 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 0 211.09700959999992 AuxInfo=1/0/N:14,9,10,11,12,13,7,8,15,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23FFFOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s4;s7;s7;s8s9;s8s10;s5s6;s13;s1s2s3s4;s9;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9459831 0.2209589 0.2096858 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= 5671 NPrTT= 29742 LenC2= 4915 LenP2D= 16650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.32D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -851.206921676279 -850.364764300271 0.842157376007 -851.075261248049 -0.710496947778 -851.523251192059 -0.447989944010 -851.541239960133 -0.017988768074 -851.546054883879 -0.004814923745 -851.547525330958 -0.001470447079 -851.547829960663 -0.000304629705 -851.547959154232 -0.000129193569 -851.547963200802 -0.000004046570 -851.547965023845 -0.000001823043 -851.547957326471 0.000007697374 -851.547957491031 -0.000000164560 -851.547957438641 0.000000052390 -851.547957581208 -0.000000142567 -851.547957589848 -0.000000008640 -851.547957589996 -0.000000000147 -851.547957590014 -0.000000000019 -851.547957590008 0.000000000006 -851.547957590 19 8.477711187796e+02 -3.943968281395e+03 1.273648893052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406280. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 3.23D+02 1.38D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 8.34D+01 2.00D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 3.55D-01 6.77D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 3.10D-04 2.07D-03. 58 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 5.01D-08 2.14D-05. 11 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 7.21D-12 4.44D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 1.86D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.947 1.575 109.563 -9.614 1.164 59.500 288.495 12.658 241.717 -23.064 3.698 94.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.500S Tue Jun 6 16:49:05 2017 -24.31940 -24.31298 -24.31191 -18.84833 -18.75440 -14.06443 -10.20401 -10.02692 -9.99339 -9.98011 -9.93857 -9.93815 -9.93376 -9.92494 -9.92070 -1.21065 -1.13018 -1.12020 -1.03123 -0.96956 -0.88419 -0.80427 -0.72715 -0.70843 -0.68772 -0.64452 -0.60082 -0.58984 -0.55648 -0.54063 -0.53685 -0.52975 -0.51179 -0.45358 -0.43545 -0.43015 -0.42246 -0.41748 -0.40546 -0.40037 -0.39786 -0.39087 -0.38697 -0.37291 -0.37200 -0.36859 -0.36192 -0.35529 -0.35367 -0.34476 -0.32990 -0.30699 -0.28488 -0.25426 -0.22157 -0.21812 -0.07290 -0.06463 -0.02261 0.01273 0.02149 0.03115 0.04760 0.06670 0.07982 0.08412 0.10038 0.11318 0.12696 0.13202 0.14836 0.14864 0.15309 0.17098 0.17838 0.18984 0.21408 0.23050 0.23187 0.23996 0.25085 0.25740 0.26445 0.26847 0.27370 0.28892 0.29881 0.31193 0.31288 0.32741 0.33426 0.34912 0.35535 0.36388 0.36888 0.37688 0.38862 0.39543 0.40735 0.42085 0.42414 0.46113 0.47285 0.48834 0.49284 0.53844 0.56268 0.58881 0.60696 0.62286 0.63608 0.64291 0.66263 0.68742 0.72531 0.73882 0.75510 0.75647 0.78851 0.80203 0.80527 0.81982 0.83792 0.86609 0.90323 0.91780 0.93012 0.93237 0.94828 0.96131 0.97000 1.01254 1.02906 1.03197 1.04058 1.08151 1.09773 1.10780 1.12718 1.15359 1.17803 1.20590 1.27501 1.33997 1.38664 1.44251 1.65638 1.68537 1.76235 1.81314 2.14123 22.19033 22.26804 22.39147 22.50210 22.55123 22.59157 22.59919 22.67873 22.74827 31.47193 41.49312 41.52654 52.88058 52.90063 53.04828 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 F F F O O N C C C C C C C C C H H H H H H H H -0.174520 -0.132829 -0.161379 -0.256006 -0.250276 -0.453976 0.496534 0.362835 -0.315636 -0.422001 -0.358039 -0.309226 0.227791 -0.778456 0.404644 0.318867 0.228042 0.262495 0.266141 0.306287 0.262106 0.262656 0.213947 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 F F F O O N C C C C C C C C C -0.174520 -0.132829 -0.161379 -0.256006 -0.250276 -0.147688 0.496534 0.362835 0.003231 -0.193959 -0.095544 -0.043084 0.227791 -0.039748 0.404644 0.00000 -1.71788255e+00 1.56573211e+00 -4.82533098e-02 1.80946820e+02 1.57495974e+00 1.09562757e+02 -9.61401366e+00 1.16444537e+00 5.95002104e+01 -7.9034 -0.0009 -0.0008 -0.0001 0.0480 7.5129 12.6907 41.1482 58.1279 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 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 10.1648 41.1400 58.0806 61.5216 71.6922 104.0318 146.5204 194.3182 260.1785 271.7261 343.9041 346.9218 379.2891 414.5196 415.5390 449.6968 511.6133 528.1351 536.1697 584.9422 596.6964 624.3571 640.8774 647.3664 709.2454 728.0471 817.2881 818.3111 851.0351 860.0493 932.0353 941.6692 983.5386 989.7795 993.1732 1004.1035 1040.9093 1072.0338 1117.8072 1148.4887 1155.4868 1188.5811 1216.3234 1267.4092 1299.6266 1371.6002 1391.5456 1410.3267 1448.8985 1469.6809 1489.9459 1505.7964 1601.8292 1616.3017 1630.2753 2996.8296 3097.4912 3101.6080 3125.8740 3171.9992 3183.7369 3199.2421 3535.4093 7.9787 7.1501 1.3111 3.4047 5.0782 5.2406 6.4069 5.4694 8.4396 7.2101 6.3483 7.2426 5.0059 3.3313 6.5829 8.5191 3.0007 5.5232 14.4548 7.4494 3.2092 7.0564 1.1901 6.3151 5.1172 5.7198 5.4302 1.3934 7.5409 1.5028 6.3140 1.3825 6.7986 1.4326 1.6607 2.6746 1.6351 11.6066 1.3035 2.9749 6.4809 1.2645 3.4730 2.0342 1.4021 5.4210 1.2287 4.0323 1.0450 1.0965 2.2398 2.4377 7.2657 6.0026 4.9371 1.0365 1.0998 1.0987 1.0907 1.0915 1.0951 1.0959 1.0766 0.0005 0.0071 0.0026 0.0076 0.0154 0.0334 0.0810 0.1217 0.3366 0.3137 0.4424 0.5136 0.4243 0.3373 0.6697 1.0150 0.4628 0.9077 2.4483 1.5017 0.6732 1.6207 0.2880 1.5593 1.5166 1.7863 2.1371 0.5498 3.2179 0.6549 3.2316 0.7223 3.8748 0.8269 0.9651 1.5888 1.0438 7.8591 0.9596 2.3119 5.0982 1.0525 3.0273 1.9252 1.3953 6.0088 1.4018 4.7254 1.2926 1.3954 2.9296 3.2566 10.9840 9.2393 7.7312 5.4844 6.2170 6.2273 6.2790 6.4706 6.5400 6.6088 7.9286 1.9592 0.0429 0.8097 2.1935 7.5059 1.0371 2.5662 0.9863 0.7424 7.3760 0.9047 1.2987 13.9450 0.0810 1.1114 4.5104 26.6935 4.1066 4.1340 17.3047 0.9127 0.0748 59.0795 6.3562 12.3218 7.6281 13.8291 32.9691 9.4191 59.2190 7.8622 5.2811 270.4389 22.4281 9.5888 28.8192 14.4823 282.1686 10.0121 143.1427 960.9873 1.4946 85.9954 8.0262 31.9398 145.5756 52.9244 15.3743 16.0131 19.8121 32.3226 479.0508 20.0513 33.8903 112.3163 10.8190 15.3842 9.2654 14.1053 1.0428 0.2426 10.0308 13.6651 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.13 0.07 -0.29 -0.02 -0.13 0.02 0.03 0.28 0.10 -0.02 -0.09 0.06 -0.07 0.01 -0.23 0.00 -0.02 0.09 -0.01 -0.03 0.07 -0.01 -0.06 0.07 -0.04 -0.03 -0.10 0.02 -0.04 0.24 -0.05 -0.04 -0.10 0.02 -0.05 0.24 -0.03 0.00 -0.06 -0.02 0.01 0.00 0.03 0.03 -0.02 -0.07 -0.02 -0.23 0.05 -0.04 0.38 -0.07 -0.04 -0.23 0.04 -0.06 0.37 0.02 -0.02 0.22 -0.06 -0.12 -0.06 -0.01 0.15 -0.07 0.02 0.01 0.17 -0.07 0.00 0.00 0.04 0.16 -0.23 0.29 -0.08 -0.03 -0.04 -0.07 0.07 -0.08 0.03 -0.07 -0.03 0.01 0.02 -0.02 -0.01 0.10 -0.02 -0.05 0.14 -0.03 -0.02 0.19 -0.01 -0.03 0.07 -0.03 -0.04 0.21 -0.01 -0.05 0.09 -0.06 0.04 -0.09 -0.07 0.07 -0.26 0.05 0.00 -0.04 -0.03 -0.02 0.23 0.00 -0.02 0.01 -0.04 -0.05 0.26 -0.01 -0.05 0.04 -0.01 0.02 -0.01 -0.25 -0.01 -0.37 0.05 0.17 -0.42 -0.03 0.07 -0.15 0.04 -0.01 -0.01 -0.01 -0.04 0.01 -0.05 0.00 -0.01 0.00 0.03 -0.03 0.02 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