Gaussian 09 GINC-KIMIK2080 CBGUSER 000018280 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31441.inp" -scrdir="/scratch/" chk=000018280.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018280 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 27 3 4 5 10 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4367 0.9718 1.5663 1.5664 1.5356 1.1007 1.536 1.5294 1.5336 1.5364 1.0958 1.0942 1.0935 1.0937 1.0946 1.0968 1.0946 1.0946 1.0965 1.0948 1.0962 1.0927 1.0937 1.0961 1.0945 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 8 8 9 2 2 2 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 27 4 5 10 5 10 10 2 6 7 6 7 7 8 9 11 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 108.451 113.7031 113.3065 105.3075 112.4988 105.6452 105.4181 108.2034 106.4564 106.2076 111.8986 114.5505 109.0544 114.8899 110.4138 108.9376 108.4301 108.1061 105.6379 111.2027 112.1547 111.7678 107.7487 105.7257 107.9321 111.4678 110.6736 112.1019 108.0164 109.2888 105.0206 111.2692 110.9754 111.9842 108.2665 108.656 105.4519 110.3788 111.6809 112.1426 106.2788 107.3792 108.7185 110.1706 112.2641 111.1842 107.0417 107.3346 108.6373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 27 27 27 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 6 7 1 6 7 1 6 7 1 6 7 8 9 11 8 9 11 8 9 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -67.9517 171.6159 55.4891 -67.0832 49.891 174.6718 63.0216 179.9957 -55.2234 177.7328 -65.2931 59.4878 65.54 -171.4662 -55.886 -64.9671 58.0267 173.6069 -179.4757 -56.4819 59.0983 55.2772 -65.4529 173.1779 -174.0146 65.2553 -56.1139 -59.3679 179.9019 58.5327 173.2563 -66.5044 50.3812 55.2348 175.4741 -67.6403 -72.543 47.6964 164.582 -177.4252 61.9477 -55.5997 -58.0563 -178.6834 63.7692 68.2125 -52.4147 -169.9621 173.3372 -68.6624 53.6561 49.2875 167.2879 -70.3935 -64.7849 53.2156 175.5341 168.0883 -72.7183 49.2205 -65.2293 53.9641 175.9029 50.4574 169.6508 -68.4104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19944 LenC2= 4027 LenP2D= 14331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.85D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00215 0.00301 0.00313 0.00341 0.00621 0.00758 0.01203 0.03206 0.03554 0.04698 0.04844 0.05026 0.05128 0.05159 0.05277 0.05363 0.05390 0.05411 0.05459 0.05511 0.05533 0.05610 0.05684 0.05697 0.06564 0.07411 0.14745 0.15058 0.15809 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16066 0.16119 0.16238 0.16305 0.16985 0.17106 0.17410 0.18138 0.19192 0.24105 0.26498 0.28674 0.28880 0.29116 0.29298 0.29491 0.31495 0.33672 0.33797 0.34073 0.34103 0.34116 0.34197 0.34227 0.34274 0.34303 0.34315 0.34334 0.34365 0.34379 0.34506 0.34596 0.35029 0.36017 0.39550 0.52224 RFO step: Lambda=-2.27259769D-07. 1 2 3 0.00153212 0.00000159 0.00000000 0.00000147 0.00000010 0.00000010 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 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.82068 1.87317 2.98549 2.96057 2.93105 2.10343 2.91023 2.93042 2.92866 2.92900 2.09477 2.08872 2.08943 2.08571 2.08821 2.08625 2.08260 2.08951 2.08674 2.08963 2.09153 2.08445 2.09091 2.09083 2.09018 2.09229 1.89029 2.00622 1.94738 1.82842 1.95315 1.84526 1.87061 1.94265 1.80667 1.89504 1.97867 1.92929 1.90647 1.99207 1.94383 1.86273 1.92634 1.87560 1.85565 1.95562 1.94894 1.93401 1.88898 1.86272 1.86928 1.93781 1.91250 1.93613 1.89603 1.90062 1.87938 1.93770 1.90894 1.96010 1.89059 1.87999 1.88447 1.92321 1.94639 1.94038 1.89999 1.87029 1.88125 1.92628 1.95207 1.94733 1.87010 1.88114 1.88367 -1.11492 3.03696 1.01258 -1.36077 0.66760 2.81492 0.88705 2.91541 -1.22046 2.90525 -1.34957 0.79775 1.19837 -2.88916 -0.87086 -1.04658 1.14908 -3.11580 -3.07736 -0.88170 1.13660 0.91640 -1.20603 2.99484 -3.09116 1.06960 -1.01272 -1.07578 3.08497 1.00266 3.03671 -1.15202 0.92076 0.92964 3.02410 -1.18631 -1.23021 0.86425 2.93703 3.00478 0.91943 -1.17242 -1.14278 3.05506 0.96321 1.04595 -1.03940 -3.13125 -3.01568 -0.90355 1.19653 1.06270 -3.10836 -1.00828 -0.95378 1.15835 -3.02476 3.00702 -1.19593 0.91599 -1.04459 1.03564 -3.13562 0.98437 3.06460 -1.10667 -0.00004 0.00006 -0.00003 0.00005 -0.00004 -0.00006 0.00000 0.00000 -0.00006 -0.00004 0.00000 -0.00003 0.00000 -0.00005 0.00003 -0.00008 -0.00005 -0.00001 -0.00005 -0.00005 -0.00008 -0.00003 0.00001 -0.00006 -0.00003 -0.00004 0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00007 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00003 0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00013 0.00003 0.00004 0.00006 -0.00001 -0.00002 0.00004 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00011 0.00006 -0.00009 0.00003 -0.00009 -0.00006 0.00001 0.00002 -0.00007 0.00004 0.00000 -0.00002 0.00016 -0.00006 -0.00003 -0.00008 -0.00001 0.00002 0.00004 -0.00006 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00006 -0.00003 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00007 0.00003 0.00003 0.00009 0.00001 -0.00009 0.00000 -0.00006 -0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00008 -0.00004 -0.00014 -0.00007 -0.00007 0.00006 0.00013 0.00013 -0.00003 0.00003 0.00004 0.00006 0.00003 0.00001 -0.00015 -0.00018 -0.00021 -0.00005 -0.00008 -0.00010 0.00027 0.00034 0.00035 0.00050 0.00058 0.00058 0.00038 0.00046 0.00046 -0.00005 -0.00004 0.00000 -0.00010 -0.00009 -0.00006 -0.00012 -0.00011 -0.00007 0.00062 0.00061 0.00057 0.00060 0.00059 0.00055 0.00064 0.00063 0.00059 -0.00057 -0.00048 -0.00055 -0.00055 -0.00046 -0.00053 -0.00052 -0.00043 -0.00051 -0.00073 -0.00071 -0.00076 -0.00063 -0.00061 -0.00066 -0.00067 -0.00065 -0.00070 -0.00006 0.00012 -0.00020 0.00004 -0.00015 -0.00014 -0.00005 0.00004 -0.00022 -0.00010 0.00002 -0.00003 -0.00002 -0.00014 0.00009 -0.00023 -0.00013 -0.00001 -0.00014 -0.00014 -0.00021 -0.00004 0.00004 -0.00015 -0.00007 -0.00009 0.00024 0.00000 -0.00035 0.00017 -0.00015 0.00023 0.00020 -0.00014 0.00034 0.00031 0.00019 -0.00029 -0.00037 0.00001 0.00011 0.00008 -0.00019 -0.00006 0.00005 0.00031 -0.00029 -0.00012 0.00002 0.00003 0.00005 0.00026 -0.00046 -0.00008 0.00000 0.00005 0.00024 -0.00027 0.00010 0.00000 0.00005 -0.00007 0.00020 -0.00015 0.00027 0.00004 0.00034 -0.00006 -0.00046 0.00008 -0.00041 0.00002 0.00012 0.00015 0.00005 0.00044 0.00008 0.00020 -0.00109 -0.00063 -0.00119 -0.00163 -0.00117 -0.00173 -0.00147 -0.00101 -0.00157 -0.00068 -0.00083 -0.00067 -0.00004 -0.00019 -0.00003 -0.00033 -0.00048 -0.00032 -0.00136 -0.00140 -0.00119 -0.00179 -0.00184 -0.00163 -0.00148 -0.00153 -0.00132 -0.00035 -0.00049 -0.00054 -0.00050 -0.00064 -0.00069 0.00002 -0.00012 -0.00017 -0.00143 -0.00139 -0.00171 -0.00159 -0.00154 -0.00186 -0.00180 -0.00176 -0.00208 0.00077 0.00127 0.00090 0.00076 0.00127 0.00090 0.00084 0.00134 0.00097 -0.00167 -0.00173 -0.00193 -0.00172 -0.00177 -0.00198 -0.00186 -0.00191 -0.00212 -0.00019 0.00014 -0.00016 0.00010 -0.00016 -0.00016 0.00000 0.00004 -0.00027 -0.00008 0.00004 -0.00002 -0.00002 -0.00012 0.00011 -0.00022 -0.00014 -0.00001 -0.00011 -0.00013 -0.00020 -0.00004 0.00004 -0.00014 -0.00005 -0.00008 0.00017 0.00011 -0.00029 0.00007 -0.00012 0.00014 0.00014 -0.00013 0.00036 0.00025 0.00023 -0.00029 -0.00039 0.00017 0.00006 0.00005 -0.00027 -0.00007 0.00007 0.00035 -0.00035 -0.00009 -0.00002 0.00006 0.00006 0.00022 -0.00041 -0.00011 0.00000 0.00006 0.00025 -0.00032 0.00011 0.00000 0.00007 -0.00008 0.00023 -0.00022 0.00030 0.00007 0.00043 -0.00004 -0.00055 0.00009 -0.00047 0.00000 0.00017 0.00019 0.00005 0.00043 -0.00001 0.00016 -0.00123 -0.00070 -0.00126 -0.00157 -0.00104 -0.00160 -0.00150 -0.00098 -0.00154 -0.00061 -0.00080 -0.00066 -0.00019 -0.00037 -0.00024 -0.00037 -0.00056 -0.00042 -0.00109 -0.00106 -0.00084 -0.00129 -0.00126 -0.00105 -0.00110 -0.00107 -0.00086 -0.00040 -0.00053 -0.00054 -0.00060 -0.00073 -0.00074 -0.00010 -0.00023 -0.00024 -0.00081 -0.00077 -0.00114 -0.00099 -0.00095 -0.00132 -0.00116 -0.00113 -0.00149 0.00020 0.00080 0.00035 0.00021 0.00081 0.00037 0.00031 0.00091 0.00047 -0.00240 -0.00244 -0.00269 -0.00234 -0.00238 -0.00264 -0.00252 -0.00256 -0.00282 2.82049 1.87331 2.98533 2.96067 2.93089 2.10327 2.91022 2.93045 2.92839 2.92891 2.09481 2.08871 2.08941 2.08559 2.08831 2.08602 2.08246 2.08949 2.08662 2.08950 2.09133 2.08440 2.09096 2.09069 2.09013 2.09221 1.89046 2.00632 1.94709 1.82849 1.95303 1.84540 1.87075 1.94252 1.80703 1.89529 1.97891 1.92901 1.90608 1.99224 1.94388 1.86278 1.92606 1.87553 1.85572 1.95598 1.94859 1.93392 1.88896 1.86278 1.86934 1.93803 1.91210 1.93602 1.89603 1.90067 1.87963 1.93738 1.90906 1.96010 1.89066 1.87991 1.88470 1.92299 1.94670 1.94045 1.90043 1.87024 1.88070 1.92637 1.95160 1.94733 1.87027 1.88133 1.88373 -1.11449 3.03695 1.01273 -1.36200 0.66689 2.81365 0.88548 2.91437 -1.22206 2.90375 -1.35055 0.79621 1.19776 -2.88996 -0.87152 -1.04676 1.14871 -3.11604 -3.07773 -0.88227 1.13617 0.91531 -1.20709 2.99400 -3.09245 1.06833 -1.01376 -1.07688 3.08390 1.00180 3.03631 -1.15254 0.92022 0.92903 3.02337 -1.18705 -1.23031 0.86403 2.93679 3.00397 0.91866 -1.17355 -1.14377 3.05410 0.96190 1.04478 -1.04053 -3.13274 -3.01548 -0.90275 1.19688 1.06291 -3.10755 -1.00791 -0.95347 1.15926 -3.02429 3.00462 -1.19837 0.91329 -1.04693 1.03326 -3.13826 0.98184 3.06204 -1.10948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000027 0.006551 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.894959e-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 R24 R25 R26 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 27 3 4 5 10 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4926 0.9912 1.5799 1.5667 1.551 1.1131 1.54 1.5507 1.5498 1.55 1.1085 1.1053 1.1057 1.1037 1.105 1.104 1.1021 1.1057 1.1043 1.1058 1.1068 1.103 1.1065 1.1064 1.1061 1.1072 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 8 8 9 2 2 2 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 27 4 5 10 5 10 10 2 6 7 6 7 7 8 9 11 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 108.3058 114.9478 111.5767 104.7607 111.907 105.7257 107.178 111.3054 103.5144 108.5779 113.3696 110.5404 109.2327 114.137 111.373 106.7268 110.371 107.4639 106.3211 112.049 111.6658 110.8107 108.2305 106.7263 107.1018 111.0283 109.5785 110.9321 108.6344 108.8972 107.6805 111.0219 109.3744 112.3054 108.3228 107.7156 107.972 110.1916 111.5201 111.1757 108.8616 107.1596 107.7878 110.3679 111.8453 111.5736 107.1488 107.7814 107.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 27 27 27 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433780 0.000000 1.436730 1.566255 0.000000 3.064321 1.566380 2.622818 0.000000 2.997231 1.535566 2.591189 2.579212 0.000000 2.381981 2.570411 1.536007 3.020059 3.947654 0.000000 2.372702 2.604341 1.529354 3.997743 3.094814 2.496405 0.000000 2.937012 2.612915 3.227012 1.533554 3.180323 3.687574 4.667071 0.000000 4.491805 2.548106 3.959491 1.536389 3.026223 4.398199 5.140962 2.490392 0.000000 3.346883 1.100706 2.138918 2.143600 2.113820 2.792299 2.788197 3.507251 2.695727 0.000000 3.420374 2.183662 2.823920 1.095785 3.508231 2.621506 4.232046 2.144067 2.113968 2.447976 0.000000 3.343816 2.184144 2.818794 3.532088 1.094165 4.251430 2.733572 4.199758 3.990346 2.451392 4.339840 0.000000 2.762192 2.195464 2.911532 2.895141 1.093476 4.317949 3.506701 2.929849 3.472098 3.053015 3.898995 1.767015 0.000000 4.016395 2.190869 3.544069 2.818049 1.093739 4.753914 4.070812 3.515371 2.662861 2.454041 3.789299 1.744181 1.768732 0.000000 3.349110 2.795642 2.188183 3.253835 4.240148 1.094610 2.859614 4.267072 4.377427 2.577362 2.690110 4.478654 4.837022 4.890274 0.000000 2.693348 3.524934 2.179867 4.066311 4.761110 1.096798 2.648467 4.543210 5.482122 3.756886 3.668782 4.916497 5.036420 5.660601 1.773071 0.000000 2.586558 2.903482 2.196063 2.767092 4.317676 1.094608 3.454453 3.161453 4.185475 3.292977 2.175434 4.846039 4.543088 5.041062 1.785474 1.738800 0.000000 3.342573 2.859090 2.179842 4.290076 3.411333 2.818451 1.094639 5.246531 5.233378 2.600358 4.424527 2.930998 4.087609 4.203241 2.749602 3.049232 3.865649 0.000000 2.649310 3.551448 2.177565 4.794663 4.111183 2.686123 1.096494 5.303765 6.063414 3.777652 4.894629 3.756582 4.372336 5.126470 3.164780 2.369409 3.636258 1.775653 0.000000 2.613025 2.913685 2.188820 4.385096 2.826053 3.463759 1.094753 4.903724 5.405029 3.225787 4.850452 2.212502 3.088342 3.812395 3.887644 3.641761 4.314073 1.778594 1.743681 0.000000 3.969949 3.550152 4.238900 2.173535 4.118384 4.474859 5.713804 1.096206 2.644128 4.306184 2.513478 5.179477 3.882660 4.255152 4.962734 5.333831 3.770866 6.238238 6.332916 5.990828 0.000000 2.406279 2.956626 3.005177 2.187181 3.693189 3.267142 4.456801 1.092652 3.451601 3.903994 2.457119 4.578238 3.357381 4.269565 4.051609 3.932390 2.621543 5.170032 4.885875 4.779912 1.751302 0.000000 3.064381 2.850501 3.553947 2.193719 2.850652 4.371728 4.808997 1.093725 2.841153 3.832884 3.072826 3.864509 2.295389 3.135240 5.001110 5.174798 4.018719 5.459609 5.497517 4.797305 1.764693 1.776839 0.000000 5.197621 3.496325 4.762504 2.173302 4.081629 4.952329 6.054290 2.770726 1.096084 3.641134 2.381698 5.072816 4.411326 3.717281 4.912269 6.021680 4.529291 6.161476 6.908824 6.394017 2.475200 3.703717 3.279477 0.000000 4.744411 2.921409 4.399784 2.198320 2.822919 5.123156 5.472771 2.709684 1.094491 3.218495 3.047759 3.808335 3.095713 2.209224 5.215923 6.172891 4.965112 5.639663 6.443207 5.521805 2.880331 3.771184 2.625950 1.761383 0.000000 4.988283 2.717026 4.163695 2.185282 3.229450 4.538392 5.138847 3.458913 1.095017 2.407158 2.514898 3.990311 3.951539 2.750393 4.266124 5.629040 4.512970 4.999832 6.110751 5.451182 3.691691 4.323778 3.815540 1.765129 1.778478 0.000000 0.971764 2.650021 1.972883 3.465070 2.672131 3.233628 2.487248 3.260265 4.720447 3.597666 4.050482 2.888359 2.217924 3.718231 4.108020 3.535321 3.525283 3.496967 2.863060 2.294654 4.326647 2.919213 3.051075 5.521322 4.759640 5.221659 0.000000 2.2496301 1.1342831 1.0352674 -9.87825 -9.87308 -9.86900 -9.85806 -0.93380 -0.73776 -0.69530 -0.65644 -0.62147 -0.60113 -0.57118 -0.51864 -0.48402 -0.43451 -0.41241 -0.40820 -0.39249 -0.37017 -0.35808 -0.34584 -0.34159 -0.33541 -0.33129 -0.31592 -0.30960 -0.30399 -0.30055 -0.27545 -0.26956 -0.26449 -0.25132 -0.20131 0.04947 0.09152 0.09646 0.10282 0.11440 0.11592 0.13330 0.13772 0.14012 0.14720 0.15354 0.15558 0.16736 0.17268 0.17859 0.18644 0.19196 0.20110 0.20636 0.20857 0.21802 0.22856 0.23892 0.25120 0.26590 0.27235 0.28252 0.29563 0.30223 0.30637 0.32538 0.33523 0.34250 0.35066 0.35512 0.38302 0.39920 0.40928 0.42476 0.44807 0.45522 0.46852 0.48609 0.49746 0.51229 0.54413 0.55695 0.57626 0.61863 0.71645 0.76040 0.77710 0.87241 0.89112 0.90903 0.92253 0.95932 0.97185 0.97924 1.01895 1.05638 1.07000 1.07517 1.09001 1.10248 1.11810 1.12432 1.13737 1.15357 1.16118 1.18344 1.20385 1.23368 1.26960 1.28634 1.29764 1.35098 1.39041 1.43638 1.76265 22.46379 22.58076 22.63497 22.65539 22.66040 22.67571 22.69434 22.70336 41.55801 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 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 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13227 0.85951 0.93887 0.91945 1.35800 1.13481 0.97742 0.53519 0.37326 0.21680 1.17436 0.81405 0.72293 0.57966 0.85722 0.85716 0.89582 0.00990 -0.00136 0.12781 1.17449 0.81396 0.74684 0.45882 0.89542 0.87916 0.73027 -0.01123 0.03787 -0.04345 1.17432 0.81412 0.72447 0.55973 0.85124 0.88009 0.88518 0.02567 0.06508 0.06146 1.17418 0.81427 0.72060 0.71286 0.93019 0.89565 0.90690 0.26044 0.19563 0.21130 1.17421 0.81423 0.72664 0.69590 0.93392 0.89062 0.90565 0.25500 0.17539 0.19457 1.17422 0.81421 0.72678 0.69415 0.89562 0.91128 0.92344 0.18642 0.19625 0.25106 1.17422 0.81429 0.72514 0.69241 0.93015 0.91502 0.87897 0.22168 0.24166 0.14721 1.17424 0.81426 0.72547 0.69633 0.88921 0.91201 0.91649 0.17455 0.22113 0.23508 0.52084 0.30223 0.52508 0.24990 0.51673 0.25265 0.51698 0.27455 0.51558 0.23579 0.51373 0.27798 0.51324 0.26139 0.51426 0.24408 0.51417 0.27285 0.51210 0.25019 0.51696 0.27460 0.51626 0.28532 0.51297 0.22343 0.51711 0.27804 0.51564 0.26644 0.51672 0.26627 0.51690 0.27130 0.49979 0.17018 0.1223 1.5528 -0.6828 1.7007 -59.8209 -59.9799 -58.0845 2.1964 -0.6254 3.3084 -0.5258 -0.6848 1.2106 2.1964 -0.6254 3.3084 10.4503 -5.5678 5.3444 0.2925 -0.9836 -0.2652 4.3486 4.5251 -2.1433 3.0307 -1101.1693 -474.3562 -309.3305 -1.2010 5.1787 -3.2015 -6.5680 14.3328 -1.6100 -260.2766 -242.7066 -139.4920 8.3792 1.9681 4.6888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537229 0.000000 1.492639 1.579854 0.000000 3.297423 1.566664 2.652986 0.000000 2.954675 1.551045 2.589199 2.583297 0.000000 2.382018 2.607256 1.540025 2.998918 3.959404 0.000000 2.471344 2.572901 1.550709 3.973481 3.163985 2.519862 0.000000 3.220596 2.615714 3.285745 1.549780 3.123622 3.613294 4.768099 0.000000 4.739250 2.574240 3.995929 1.549958 3.130345 4.393476 5.080076 2.544900 0.000000 3.433739 1.113086 2.151971 2.153757 2.159741 2.934542 2.623074 3.526033 2.680518 0.000000 3.593697 2.163995 2.780793 1.108506 3.510767 2.527996 4.097202 2.159104 2.144020 2.470346 0.000000 3.177589 2.216888 2.804050 3.555525 1.105305 4.303952 2.806086 4.152911 4.107904 2.532007 4.359815 0.000000 2.726862 2.212365 2.930876 2.864292 1.105678 4.258944 3.714183 2.810061 3.562686 3.098981 3.847938 1.791334 0.000000 4.018594 2.200076 3.548669 2.824563 1.103710 4.792488 4.085185 3.456018 2.778604 2.485202 3.827910 1.772589 1.777199 0.000000 3.372008 2.819172 2.194097 3.114270 4.313485 1.105031 2.861512 4.084193 4.246326 2.739690 2.421953 4.655439 4.827984 4.978386 0.000000 2.657555 3.551887 2.174840 4.077959 4.756660 1.103994 2.666169 4.538753 5.493443 3.850685 3.609671 4.926253 4.988579 5.680798 1.794299 0.000000 2.562750 2.932343 2.190642 2.775982 4.252163 1.102064 3.482895 3.022818 4.228804 3.472881 2.201344 4.811484 4.348237 5.024711 1.795681 1.781116 0.000000 3.439609 2.871373 2.203971 4.197030 3.655759 2.775048 1.105719 5.268328 5.104222 2.475004 4.168277 3.316025 4.419464 4.382867 2.672754 2.978668 3.830399 0.000000 2.650338 3.528766 2.181789 4.806297 4.107969 2.746221 1.104254 5.420303 6.041295 3.675250 4.815637 3.712910 4.479176 5.096702 3.235542 2.428575 3.700983 1.791558 0.000000 2.812133 2.807389 2.220158 4.347021 2.819338 3.503559 1.105784 5.072980 5.293184 2.882854 4.714790 2.118029 3.374532 3.700200 3.868955 3.708611 4.363521 1.785911 1.787641 0.000000 4.186749 3.561914 4.222646 2.193375 4.159500 4.248745 5.737323 1.106788 2.798064 4.336145 2.460467 5.216697 3.864490 4.344095 4.604551 5.165136 3.467751 6.155927 6.358444 6.122479 0.000000 2.493391 2.831173 2.934503 2.207416 3.399087 3.162363 4.446342 1.103042 3.516303 3.848694 2.555759 4.269612 2.944341 4.016651 3.885554 3.906111 2.485207 5.097077 4.901282 4.830110 1.797507 0.000000 3.558515 2.956118 3.804402 2.205659 2.881675 4.461436 5.150923 1.106463 2.787808 3.898491 3.091580 3.922274 2.319937 3.054136 4.974532 5.352532 3.995412 5.730577 5.852831 5.225402 1.780968 1.785119 0.000000 5.463983 3.533198 4.810717 2.195511 4.160572 4.950014 6.009203 2.792156 1.106419 3.673661 2.456289 5.177469 4.445172 3.810228 4.763412 6.045138 4.583434 6.021071 6.910955 6.312238 2.588799 3.817180 3.126822 0.000000 4.995552 2.915322 4.438474 2.213960 2.884144 5.122926 5.437021 2.810429 1.106076 3.131783 3.087134 3.864803 3.203730 2.237499 5.107802 6.193789 4.988990 5.566731 6.433641 5.432733 3.164545 3.822321 2.597951 1.780237 0.000000 5.212490 2.783853 4.196589 2.211392 3.441909 4.553563 5.021926 3.520711 1.107194 2.422171 2.521445 4.227547 4.143353 3.015048 4.166185 5.632678 4.601100 4.813764 6.036236 5.244553 3.815645 4.384879 3.815858 1.788365 1.789738 0.000000 0.991239 2.736297 2.034688 3.694452 2.603105 3.257756 2.619496 3.580582 4.973824 3.630672 4.217841 2.629731 2.234890 3.682448 4.157203 3.531408 3.512400 3.666331 2.873012 2.546242 4.629402 2.990954 3.621400 5.792890 5.022028 5.448355 0.000000 2.1760598 1.0970796 1.0203684 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19944 LenC2= 4024 LenP2D= 14268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -389.995175117199 -390.087586246723 -0.092411129525 -390.317855758412 -0.230269511689 -390.323961530521 -0.006105772109 -390.326588770386 -0.002627239865 -390.326658165495 -0.000069395109 -390.326662328840 -0.000004163345 -390.326650751552 0.000011577288 -390.326651173511 -0.000000421959 -390.326651164627 0.000000008884 -390.326651202733 -0.000000038105 -390.326651203639 -0.000000000906 -390.326651203767 -0.000000000128 -390.326651203785 -0.000000000018 -390.326651204 14 3.886724485997e+02 -1.953141456591e+03 6.515561917960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33115033. IVT= 67744 IEndB= 67744 NGot= 402653184 MDV= 370573440 LenX= 370573440 LenY= 370557123 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80980685e-02 6.10919825e-01 -2.68617524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004873637 -0.029438313 0.019398658 -0.000522319 -0.001996557 -0.010332097 -0.003657791 0.001622952 -0.010662697 -0.002385455 0.008713750 0.004557986 0.004101107 0.000380053 0.000756612 0.001717193 -0.004427876 0.003449111 0.002130748 0.007222718 -0.007164704 0.002066544 -0.009236034 -0.000140895 -0.001124088 -0.000626473 -0.003755342 -0.000160626 0.001379860 -0.008772466 0.004802451 -0.004948858 -0.004785479 0.006038208 0.004593882 -0.000293313 -0.001955921 -0.001232257 0.008774590 -0.006056747 0.000624283 -0.000874422 -0.002023689 0.002140277 -0.005730196 0.006221187 0.001003902 0.001177875 -0.006503145 -0.001553890 0.000944407 0.001733761 0.004962328 -0.006153910 0.002331886 -0.005939982 -0.000644564 -0.002448486 0.007652794 0.003440312 -0.008342329 -0.001789464 -0.001525096 0.006243438 -0.000743163 0.003658763 0.000052565 0.004782261 0.005407650 -0.004890658 -0.004449575 -0.000785578 -0.002059931 0.004759951 0.004488500 0.000120952 0.005377454 -0.006433574 -0.000302492 0.011165977 0.011999867 0.029438313 0.006210510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -390.334710348690 -390.334773860166 -0.000063511476 -390.334773582062 0.000000278103 -390.334765502751 0.000008079312 -390.334765749100 -0.000000246349 -390.334765740501 0.000000008599 -390.334765803436 -0.000000062935 -390.334765803912 -0.000000000476 -390.334765803982 -0.000000000069 -390.334765803980 0.000000000002 -390.334765804 10 3.881758509455e+02 -1.940073247699e+03 6.453270714200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33113822. IVT= 67744 IEndB= 67744 NGot= 402653184 MDV= 370573440 LenX= 370573440 LenY= 370557123 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= 8001 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 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 -18.745975 -9.953153 -9.898689 -9.893554 -9.883419 -9.882652 -9.876245 -9.876036 -9.866006 -0.913221 -0.736351 -0.691866 -0.653003 -0.616936 -0.601724 -0.569118 -0.513547 -0.477905 -0.432476 -0.407965 -0.403272 -0.389524 -0.368415 -0.355994 -0.344962 -0.338481 -0.333274 -0.328153 -0.319698 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1.449237 1.355010 1.348711 1.345057 1.344967 1.516055 1.426688 1.126822 1.063624 1.033619 1.066255 1.056908 1.038116 1.055317 1.035567 1.130512 1.142079 1.062542 1.169162 1.249918 1.371451 1.383344 1.432903 1.425783 1.577651 2.207861 1.389620 1.102551 1.050406 1.226871 1.080994 1.186963 1.488717 1.034878 1.105606 1.168219 1.046496 1.151392 0.979596 1.299657 0.949620 1.023940 1.152606 1.207613 1.244223 1.017193 1.466728 1.201175 1.089541 1.517794 1.397855 1.444885 1.366405 1.437640 1.407610 1.253349 1.676590 1.394011 1.293745 1.534147 1.432888 2.063430 2.166627 2.306543 2.129438 2.380782 2.587481 2.231062 2.120467 1.842701 1.989651 2.040990 1.949125 1.983250 1.805139 2.320817 2.337234 2.230499 2.766929 2.959627 3.149141 2.991991 2.987379 3.129610 3.097558 2.795904 2.743459 2.742691 2.570178 2.695664 2.835893 2.641970 2.744319 2.690364 2.640979 2.772322 2.674720 2.742219 2.662889 2.711938 2.622474 2.771792 2.825947 2.833929 2.909301 5.052850 57.420228 57.410267 57.393065 57.392706 57.391307 57.394870 57.392996 57.377465 105.847847 3.881758509455D+02 PT1012.300S 2017-04-24T15:53:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.445573 -0.037561 0.317848 -0.041382 -0.822019 -0.766126 -0.773424 -0.740740 -0.758768 0.176930 0.225023 0.230626 0.208472 0.248630 0.208289 0.225366 0.241662 0.212976 0.237711 0.208439 0.198421 0.263596 0.204856 0.217921 0.217005 0.211793 0.330029 0.00000 -9.88265 -9.87624 -9.87604 -9.86601 -0.91322 -0.73635 -0.69187 -0.65300 -0.61694 -0.60172 -0.56912 -0.51355 -0.47791 -0.43248 -0.40796 -0.40327 -0.38952 -0.36841 -0.35599 -0.34496 -0.33848 -0.33327 -0.32815 -0.31970 -0.31066 -0.30229 -0.29682 -0.28104 -0.27068 -0.26552 -0.25385 -0.20548 0.04487 0.08498 0.09263 0.10061 0.10861 0.11345 0.12200 0.13131 0.13336 0.14299 0.14643 0.15516 0.15921 0.16377 0.17346 0.18082 0.19224 0.19535 0.20004 0.20679 0.21746 0.21906 0.23246 0.23827 0.25062 0.27148 0.27947 0.29099 0.29771 0.30821 0.32077 0.32456 0.33907 0.35225 0.35788 0.36873 0.38725 0.40405 0.42560 0.43805 0.44478 0.46077 0.48127 0.49094 0.50441 0.54382 0.55336 0.56781 0.61697 0.69287 0.75908 0.78367 0.84350 0.87920 0.90305 0.90930 0.94838 0.96551 0.98166 1.00812 1.03513 1.04603 1.05531 1.08606 1.09646 1.10217 1.11470 1.13343 1.15605 1.16833 1.18108 1.20775 1.23361 1.24251 1.27597 1.29036 1.35648 1.37637 1.43191 1.72300 22.46141 22.57425 22.61597 22.64585 22.65488 22.67439 22.68458 22.69744 41.53937 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 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 -18.74598 -9.95315 -9.89869 -9.89355 -9.88342 -9.88265 -9.87624 -9.87604 -9.86601 -0.91322 -0.73635 -0.69187 -0.65300 -0.61694 -0.60172 -0.56912 -0.51355 -0.47791 -0.43248 -0.40796 -0.40327 -0.38952 -0.36841 -0.35599 -0.34496 -0.33848 -0.33327 -0.32815 -0.31970 -0.31066 -0.30229 -0.29682 -0.28104 -0.27068 -0.26552 -0.25385 -0.20548 0.04487 0.08498 0.09263 0.10061 0.10861 0.11345 0.12200 0.13131 0.13336 0.14299 0.14643 0.15516 0.15921 0.16377 0.17346 0.18082 0.19224 0.19535 0.20004 0.20679 0.21746 0.21906 0.23246 0.23827 0.25062 0.27148 0.27947 0.29099 0.29771 0.30821 0.32077 0.32456 0.33907 0.35225 0.35788 0.36873 0.38725 0.40405 0.42560 0.43805 0.44478 0.46077 0.48127 0.49094 0.50441 0.54382 0.55336 0.56781 0.61697 0.69287 0.75908 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0.06472 0.04227 0.01214 -0.02875 0.01444 -0.04821 0.01108 0.00912 -0.00070 -0.01259 0.02318 -0.05528 0.08232 -0.05242 -0.04714 0.09917 0.09024 -0.37438 -0.16863 -0.39832 0.15905 -0.22390 0.17484 0.07101 0.34971 -0.18244 0.13340 -0.77177 -0.24778 0.02224 -0.29007 -0.03851 0.05474 0.60536 0.17593 0.21174 -0.14388 0.03570 -0.00202 0.25023 0.05789 0.12820 0.04926 0.06170 -0.28490 0.18787 0.07333 -0.54485 0.00576 -0.00466 -0.00352 0.00440 -0.00953 -0.00287 0.00177 -0.00418 -0.02221 0.00079 0.00052 -0.00010 -0.00013 0.00010 0.00018 0.00122 -0.00011 -0.00003 0.01136 -0.01449 -0.02357 0.01378 0.01339 0.00206 0.01322 0.06767 0.07335 0.07031 -0.02797 0.05603 -0.00879 -0.02526 0.01747 -0.02681 -0.00175 0.06024 0.07262 0.00863 -0.01574 0.03438 0.02171 -0.03704 -0.03256 0.04536 0.07766 0.00243 -0.98720 0.18465 -0.01161 0.66653 -0.40785 0.01288 -0.24923 0.09503 0.26429 0.00606 0.13652 -0.10192 0.31945 0.11305 0.24810 0.08437 0.43651 -0.35000 0.01009 -0.16972 -0.07221 -0.08108 -0.21444 0.00731 0.51397 -0.15005 0.23173 -0.25617 0.26610 0.64319 -0.03108 0.26099 0.18679 0.23051 -0.31254 -0.07737 -0.04191 0.11918 -0.26851 -0.24519 -0.43896 -0.50561 0.14664 -0.05692 0.07858 -0.23787 -0.34825 -0.16127 0.53068 0.13717 0.26483 0.42831 -0.31832 0.97700 -1.19571 0.57406 0.12682 1.13574 -0.17410 0.98462 0.30764 0.53447 0.09428 -0.27890 0.25579 -0.34348 -0.13155 0.14353 0.43697 0.23742 -0.36982 -0.01822 -0.08336 0.13727 0.07563 -0.50527 -0.12624 -0.16936 0.00952 0.25140 -0.02283 0.03508 0.00777 0.00736 -0.03353 -0.01491 0.01677 0.00337 -0.02802 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85943 0.94464 0.93172 1.34341 1.11307 0.97258 0.54322 0.37286 0.25080 1.17439 0.81407 0.72218 0.59304 0.85368 0.85591 0.88500 -0.01234 0.02192 0.09309 1.17458 0.81394 0.74483 0.48900 0.88274 0.88160 0.70160 0.02031 0.04093 -0.02850 1.17435 0.81413 0.72228 0.57827 0.85038 0.87406 0.87709 0.00809 0.06937 0.07742 1.17423 0.81431 0.71992 0.71730 0.91955 0.89471 0.89701 0.26455 0.20621 0.20296 1.17423 0.81424 0.72601 0.70561 0.93109 0.88064 0.90384 0.25525 0.16381 0.19704 1.17426 0.81424 0.72504 0.69986 0.89133 0.90279 0.91423 0.19426 0.19622 0.23999 1.17425 0.81432 0.72291 0.70457 0.92669 0.90342 0.87641 0.24626 0.22085 0.15416 1.17427 0.81429 0.72369 0.70655 0.88527 0.90513 0.90814 0.17728 0.21575 0.22867 0.51534 0.31216 0.52041 0.25978 0.51263 0.27435 0.51128 0.26328 0.51172 0.25163 0.51011 0.28834 0.51001 0.26544 0.51110 0.24701 0.50971 0.27650 0.50881 0.25580 0.51248 0.28007 0.51151 0.28704 0.50839 0.22732 0.51200 0.28357 0.51090 0.27457 0.51203 0.27786 0.51159 0.28020 0.49094 0.17497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.464097 -0.000943 0.278971 -0.045441 -0.810760 -0.751773 -0.752225 -0.743851 -0.739030 0.172491 0.219806 0.213021 0.225445 0.236647 0.201546 0.224545 0.241893 0.213799 0.235392 0.207448 0.201451 0.264293 0.204438 0.214529 0.210114 0.208206 0.334085 0.00000 -5.66296556e-02 6.25338344e-01 -3.17142860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1439 1.5895 -0.8061 1.7880 -60.3103 -59.9864 -58.4766 2.5648 -0.9968 3.3871 -0.7192 -0.3953 1.1145 2.5648 -0.9968 3.3871 6.4382 -5.6504 3.1403 -0.3711 -0.0418 -1.1343 3.3405 4.5129 -1.6400 3.7574 -1118.5748 -477.2608 -331.5298 0.3556 -2.8781 -1.0377 -7.2537 8.3395 -2.3484 -262.7381 -248.9454 -144.4658 11.3670 0.9630 5.9188 0 -390.3347658 4.472E-9 4.162E-5 -0.5347216,-0.2939085,0.8286301,1.906864,-0.741126,2.5182089 C01 [X(C8H18O1)] -0.0566297 0.6253383 -0.3171429 @ -0.000016689 0.000017999 -0.000073032 0.000036126 0.000046380 -0.000040262 -0.000033235 -0.000066802 0.000113091 -0.000038599 0.000008931 0.000051465 0.000030093 0.000042967 -0.000042766 0.000058156 -0.000066110 -0.000014568 0.000081505 0.000017542 0.000021891 -0.000032086 -0.000089093 -0.000124930 -0.000070354 -0.000046789 -0.000055856 0.000008568 -0.000019482 0.000056592 -0.000018269 -0.000013056 -0.000000220 -0.000033235 -0.000010537 0.000020409 -0.000011685 -0.000023252 -0.000010914 0.000031677 -0.000039538 0.000007309 0.000005237 -0.000006701 -0.000029740 -0.000058090 0.000075341 0.000011747 0.000029963 0.000052456 -0.000011222 -0.000017530 -0.000002731 0.000013459 -0.000042266 0.000030615 -0.000003752 -0.000016838 -0.000038130 -0.000022718 0.000034046 0.000071849 -0.000016060 -0.000022387 0.000049642 0.000034077 0.000011012 -0.000011965 0.000026409 0.000050347 0.000025916 -0.000004410 0.000031121 -0.000036195 0.000002062 0.000009491 -0.000008014 0.000035952 -0.000006077 0.000038757 0.000055987 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000018280 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15091.inp" -scrdir="/scratch/" chk=000018280-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 000018280 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000507 0.000126 0.086685 0.026109 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.294665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.2355595017 126 288 126 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537229 0.000000 1.492639 1.579854 0.000000 3.297423 1.566665 2.652986 0.000000 2.954676 1.551045 2.589199 2.583297 0.000000 2.382018 2.607256 1.540026 2.998917 3.959405 0.000000 2.471343 2.572900 1.550709 3.973480 3.163984 2.519863 0.000000 3.220596 2.615715 3.285746 1.549781 3.123623 3.613294 4.768099 0.000000 4.739249 2.574240 3.995929 1.549958 3.130345 4.393475 5.080075 2.544900 0.000000 3.433739 1.113085 2.151971 2.153756 2.159741 2.934542 2.623074 3.526033 2.680517 0.000000 3.593697 2.163995 2.780793 1.108506 3.510767 2.527996 4.097202 2.159104 2.144020 2.470345 0.000000 3.177589 2.216887 2.804050 3.555525 1.105305 4.303952 2.806086 4.152911 4.107904 2.532007 4.359815 0.000000 2.726863 2.212365 2.930876 2.864291 1.105678 4.258944 3.714182 2.810061 3.562685 3.098980 3.847938 1.791333 0.000000 4.018594 2.200076 3.548669 2.824563 1.103710 4.792488 4.085185 3.456018 2.778604 2.485201 3.827910 1.772590 1.777199 0.000000 3.372008 2.819172 2.194097 3.114270 4.313485 1.105030 2.861512 4.084193 4.246325 2.739690 2.421953 4.655439 4.827983 4.978386 0.000000 2.657555 3.551887 2.174840 4.077959 4.756660 1.103993 2.666169 4.538753 5.493442 3.850685 3.609671 4.926252 4.988579 5.680798 1.794299 0.000000 2.562750 2.932344 2.190643 2.775982 4.252163 1.102064 3.482895 3.022818 4.228803 3.472880 2.201344 4.811484 4.348237 5.024711 1.795681 1.781117 0.000000 3.439610 2.871373 2.203971 4.197030 3.655759 2.775049 1.105719 5.268329 5.104222 2.475005 4.168277 3.316025 4.419465 4.382867 2.672754 2.978668 3.830400 0.000000 2.650339 3.528766 2.181789 4.806297 4.107969 2.746221 1.104254 5.420304 6.041295 3.675250 4.815637 3.712910 4.479177 5.096703 3.235542 2.428575 3.700983 1.791558 0.000000 2.812132 2.807388 2.220157 4.347020 2.819337 3.503558 1.105784 5.072979 5.293184 2.882854 4.714789 2.118028 3.374532 3.700200 3.868955 3.708610 4.363521 1.785911 1.787642 0.000000 4.186749 3.561914 4.222647 2.193375 4.159501 4.248745 5.737323 1.106788 2.798063 4.336144 2.460467 5.216697 3.864490 4.344094 4.604550 5.165136 3.467750 6.155928 6.358445 6.122478 0.000000 2.493391 2.831174 2.934504 2.207415 3.399088 3.162363 4.446341 1.103041 3.516302 3.848694 2.555759 4.269612 2.944341 4.016650 3.885554 3.906111 2.485207 5.097077 4.901282 4.830110 1.797507 0.000000 3.558515 2.956118 3.804402 2.205659 2.881675 4.461436 5.150922 1.106463 2.787807 3.898490 3.091580 3.922273 2.319937 3.054135 4.974532 5.352532 3.995412 5.730577 5.852831 5.225402 1.780969 1.785119 0.000000 5.463983 3.533198 4.810717 2.195511 4.160572 4.950014 6.009203 2.792157 1.106419 3.673660 2.456289 5.177469 4.445171 3.810228 4.763412 6.045138 4.583433 6.021072 6.910955 6.312238 2.588799 3.817180 3.126822 0.000000 4.995551 2.915322 4.438474 2.213960 2.884144 5.122926 5.437021 2.810430 1.106076 3.131782 3.087134 3.864803 3.203729 2.237499 5.107802 6.193789 4.988989 5.566731 6.433642 5.432732 3.164544 3.822321 2.597950 1.780237 0.000000 5.212490 2.783853 4.196589 2.211392 3.441908 4.553563 5.021926 3.520712 1.107194 2.422170 2.521445 4.227547 4.143353 3.015047 4.166185 5.632678 4.601100 4.813764 6.036236 5.244552 3.815644 4.384878 3.815857 1.788365 1.789738 0.000000 0.991239 2.736297 2.034688 3.694451 2.603105 3.257757 2.619496 3.580582 4.973824 3.630672 4.217841 2.629730 2.234891 3.682448 4.157202 3.531408 3.512400 3.666331 2.873012 2.546241 4.629402 2.990954 3.621400 5.792890 5.022028 5.448355 0.000000 C8H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s4;s2;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1760595 1.0970797 1.0203684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19944 LenC2= 4024 LenP2D= 14268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -390.020446209459 -390.105577363361 -0.085131153901 -390.323962157929 -0.218384794568 -390.331130367833 -0.007168209905 -390.334574139592 -0.003443771759 -390.334662112828 -0.000087973236 -390.334665992933 -0.000003880104 -390.334724988892 -0.000058995959 -390.334725249575 -0.000000260683 -390.334725240968 0.000000008607 -390.334725270462 -0.000000029494 -390.334725271314 -0.000000000852 -390.334725271388 -0.000000000074 -390.334725271383 0.000000000005 -390.334725271 14 3.881761650463e+02 -1.940073559070e+03 6.453271092505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33114038. IVT= 67960 IEndB= 67960 NGot= 939524096 MDV= 907444136 LenX= 907444136 LenY= 907427819 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33121923. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.92D-15 1.19D-09 XBig12= 7.61D+01 1.72D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.92D-15 1.19D-09 XBig12= 4.25D+00 3.08D-01. 81 vectors produced by pass 2 Test12= 3.92D-15 1.19D-09 XBig12= 4.69D-03 8.12D-03. 81 vectors produced by pass 3 Test12= 3.92D-15 1.19D-09 XBig12= 4.94D-07 5.99D-05. 28 vectors produced by pass 4 Test12= 3.92D-15 1.19D-09 XBig12= 1.58D-11 5.05D-07. 3 vectors produced by pass 5 Test12= 3.92D-15 1.19D-09 XBig12= 7.91D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.959 0.858 88.301 -1.241 1.115 84.588 138.284 -0.150 139.552 0.284 0.513 142.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.100S 2017-04-27T13:07:43.000+02:00 -18.74597 -9.95315 -9.89868 -9.89354 -9.88342 -9.88265 -9.87625 -9.87603 -9.86599 -0.91322 -0.73635 -0.69186 -0.65301 -0.61694 -0.60172 -0.56912 -0.51355 -0.47790 -0.43247 -0.40796 -0.40326 -0.38953 -0.36842 -0.35599 -0.34496 -0.33848 -0.33328 -0.32815 -0.31970 -0.31066 -0.30229 -0.29682 -0.28104 -0.27068 -0.26552 -0.25385 -0.20548 0.04488 0.08500 0.09262 0.10061 0.10861 0.11345 0.12200 0.13131 0.13336 0.14300 0.14643 0.15516 0.15923 0.16377 0.17347 0.18083 0.19224 0.19535 0.20004 0.20679 0.21747 0.21907 0.23246 0.23828 0.25062 0.27148 0.27948 0.29102 0.29771 0.30823 0.32077 0.32456 0.33908 0.35226 0.35788 0.36874 0.38726 0.40406 0.42561 0.43806 0.44478 0.46075 0.48127 0.49100 0.50443 0.54387 0.55343 0.56782 0.61701 0.69287 0.75909 0.78370 0.84350 0.87920 0.90306 0.90932 0.94838 0.96551 0.98166 1.00811 1.03510 1.04604 1.05532 1.08607 1.09647 1.10216 1.11471 1.13343 1.15605 1.16834 1.18108 1.20774 1.23361 1.24251 1.27598 1.29039 1.35647 1.37637 1.43194 1.72300 22.46142 22.57426 22.61597 22.64586 22.65487 22.67440 22.68459 22.69744 41.53936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.464145 -0.000960 0.278986 -0.044943 -0.810758 -0.751695 -0.752267 -0.743959 -0.739193 0.172480 0.219717 0.213031 0.225432 0.236600 0.201559 0.224535 0.241883 0.213793 0.235387 0.207472 0.201453 0.264269 0.204396 0.214541 0.210107 0.208195 0.334084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.130061 0.171520 0.278986 0.174774 -0.135695 -0.083718 -0.095615 -0.073841 -0.106350 0.00000 -5.72451149e-02 5.88004833e-01 -3.81918040e-01 9.79591870e+01 8.58467012e-01 8.83008534e+01 -1.24124186e+00 1.11455962e+00 8.45878012e+01 -32.2170 -16.6737 -0.0006 -0.0006 -0.0005 5.5271 49.4276 70.9802 166.2162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.3745 70.6779 166.1966 191.0918 208.5401 226.8834 229.4926 243.2931 272.4753 289.9917 300.2075 314.9591 335.9250 372.7324 388.2642 405.9790 467.8363 517.3260 587.7904 702.1273 773.8201 849.0760 902.6134 914.6555 920.7211 930.5054 957.9909 980.5048 991.6509 1011.3259 1062.6337 1079.8492 1120.6883 1151.7669 1174.6155 1194.0718 1214.5467 1281.3028 1300.4586 1324.6588 1342.5291 1344.8220 1372.9195 1378.7213 1383.9130 1392.0138 1399.6489 1451.6481 1463.4154 1467.1027 1468.6159 1470.3613 1477.1215 1487.1166 1493.5233 1494.3963 1499.0819 2943.1799 2966.2742 2972.9614 2977.2037 2982.4447 2986.2188 2993.6910 3055.2612 3060.2464 3063.5821 3067.9164 3072.0525 3079.7849 3083.3210 3088.5028 3090.8781 3103.3568 3553.6006 2.4732 2.3708 1.1295 1.6836 1.1424 1.1495 1.2613 1.3998 1.6331 2.7308 2.8282 2.4611 1.1884 2.2234 2.5445 2.3242 2.8350 2.3488 2.5636 2.9174 2.9069 2.4399 2.2652 1.3756 1.3386 1.6323 1.3328 1.6310 1.3698 1.6418 1.4994 1.7840 1.8668 1.9811 2.4398 1.9739 2.4421 1.4177 1.3767 1.7510 1.4587 1.3576 1.2674 1.2091 1.2220 1.2228 1.2068 1.0531 1.0474 1.0542 1.0528 1.0514 1.0483 1.0513 1.0503 1.0524 1.0515 1.0823 1.0357 1.0368 1.0359 1.0468 1.0703 1.0378 1.0991 1.0992 1.0992 1.0985 1.0980 1.0970 1.0998 1.0995 1.0990 1.0992 1.0655 0.0034 0.0070 0.0184 0.0362 0.0293 0.0349 0.0391 0.0488 0.0714 0.1353 0.1502 0.1438 0.0790 0.1820 0.2260 0.2257 0.3656 0.3704 0.5219 0.8474 1.0256 1.0364 1.0873 0.6781 0.6686 0.8327 0.7207 0.9239 0.7937 0.9893 0.9975 1.2256 1.3814 1.5484 1.9833 1.6582 2.1225 1.3713 1.3718 1.8102 1.5490 1.4466 1.4075 1.3542 1.3789 1.3960 1.3929 1.3075 1.3216 1.3368 1.3379 1.3393 1.3476 1.3699 1.3804 1.3848 1.3922 5.5237 5.3694 5.3991 5.4099 5.4862 5.6236 5.4801 6.0446 6.0652 6.0786 6.0916 6.1052 6.1303 6.1601 6.1792 6.1861 6.2369 7.9279 0.4618 0.0751 0.0539 6.1513 0.2284 0.1912 0.0777 0.0588 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