Gaussian 09 GINC-KIMIK2124 CBGUSER 000095454 EM64L-G09RevD.01 20-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 136.128 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27048.inp" -scrdir="/scratch/" chk=000095454.chk nprocshared=8 mem=31GB #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 000095454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 7 4 22 5 23 6 8 10 7 9 11 12 13 14 15 16 17 18 19 20 21 1.8204 1.8067 1.4258 0.9725 1.4258 0.9726 1.5285 1.5232 1.0956 1.5284 1.5231 1.0957 1.0949 1.0954 1.0949 1.0955 1.0943 1.0957 1.0955 1.0943 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 5 2 2 2 6 6 8 3 3 3 7 7 9 1 1 1 4 4 12 1 1 1 5 5 14 4 4 4 16 16 17 5 5 5 19 19 20 1 2 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 7 22 23 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 98.2039 108.0314 108.0341 110.055 107.3773 108.0689 110.8181 111.0285 109.3829 110.0574 107.381 108.0714 110.8178 111.0562 109.3459 111.2238 108.8236 107.6377 110.1351 110.1043 108.846 111.224 109.003 107.836 110.0206 109.9922 108.6999 111.2463 111.2352 110.3711 108.6391 108.5386 106.6594 111.254 111.2447 110.3751 108.6391 108.5338 106.6416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 22 22 22 23 23 23 2 2 2 8 8 8 10 10 10 2 2 2 6 6 6 10 10 10 3 3 3 9 9 9 11 11 11 3 3 3 7 7 7 11 11 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 12 13 5 14 15 6 8 10 7 9 11 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 1 14 15 1 14 15 1 14 15 19 20 21 19 20 21 19 20 21 178.6906 -59.807 58.0 178.6874 -59.8338 58.0073 -57.5346 63.1746 -178.928 -57.5335 63.179 -178.9638 -62.0162 177.2499 57.2115 179.3667 58.6328 -61.4056 57.5929 -63.1409 176.8207 178.439 -60.2975 57.891 -61.3352 59.9284 178.1168 61.3984 -177.3381 -59.1496 -62.0163 177.1008 57.3861 179.3607 58.4778 -61.2368 57.6153 -63.2676 177.0177 178.4262 -60.2984 57.8765 -61.3429 59.9326 178.1074 61.4002 -177.3243 -59.1494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 3741 NPrTT= 17996 LenC2= 3472 LenP2D= 11487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00278 0.00357 0.00391 0.00430 0.00460 0.00532 0.01355 0.04114 0.04699 0.04723 0.04892 0.04946 0.05021 0.05550 0.05552 0.05670 0.05710 0.05738 0.05950 0.07576 0.07972 0.10717 0.11201 0.13737 0.13980 0.15945 0.16000 0.16000 0.16000 0.16009 0.16040 0.16446 0.16493 0.17117 0.17580 0.19199 0.20306 0.21693 0.22072 0.22679 0.25039 0.27676 0.29619 0.30017 0.30136 0.32225 0.34146 0.34154 0.34159 0.34170 0.34187 0.34189 0.34197 0.34259 0.34286 0.34325 0.34377 0.34735 0.41616 0.42031 0.52867 0.54705 RFO step: Lambda=-1.40525518D-07. 1 2 3 0.00203417 0.00000313 0.00000000 0.00000295 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.58824 3.58833 2.79005 1.87452 2.79008 1.87453 2.90733 2.91353 2.08621 2.90729 2.91353 2.08621 2.08871 2.09315 2.08870 2.09314 2.08989 2.09271 2.08497 2.08989 2.09271 2.08497 1.68200 1.90127 1.90128 1.94900 1.93669 1.79585 1.95029 1.90548 1.92031 1.94891 1.93665 1.79590 1.95034 1.90550 1.92032 1.92950 1.88483 1.89993 1.91553 1.93611 1.89687 1.92944 1.88471 1.90002 1.91563 1.93611 1.89686 1.94437 1.93962 1.91103 1.88532 1.89238 1.88964 1.94436 1.93964 1.91100 1.88533 1.89238 1.88965 -2.85551 -0.75968 1.29682 -2.85635 -0.76051 1.29597 -0.98155 1.20688 -3.02310 -0.98133 1.20707 -3.02289 -0.92471 -3.00204 1.18475 -3.10560 1.10026 -0.99614 1.04934 -1.02798 -3.12438 3.01487 -1.16495 0.92176 -1.08060 1.02277 3.10947 1.03910 -3.14072 -1.05402 -0.92483 -3.00203 1.18470 -3.10564 1.10035 -0.99611 1.04924 -1.02796 -3.12441 3.01480 -1.16501 0.92171 -1.08078 1.02260 3.10932 1.03898 -3.14083 -1.05411 -0.00002 -0.00003 -0.00005 0.00010 -0.00005 0.00010 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00017 -0.00021 -0.00012 0.00010 -0.00010 0.00011 0.00003 0.00013 0.00008 0.00002 0.00014 0.00008 0.00002 0.00014 0.00002 0.00015 -0.00002 0.00004 0.00004 -0.00002 0.00004 0.00004 0.00008 0.00003 0.00002 0.00025 0.00004 -0.00023 -0.00012 0.00002 0.00004 0.00021 0.00002 -0.00019 -0.00013 0.00001 0.00008 0.00016 0.00022 0.00005 -0.00021 -0.00013 -0.00008 0.00018 0.00025 0.00008 -0.00026 -0.00013 -0.00010 -0.00008 -0.00011 0.00003 0.00007 0.00011 0.00000 -0.00008 -0.00007 0.00002 0.00005 0.00010 -0.00001 -0.00184 -0.00187 -0.00182 -0.00218 -0.00224 -0.00218 0.00290 0.00296 0.00290 0.00275 0.00275 0.00275 -0.00007 -0.00030 0.00001 -0.00022 -0.00045 -0.00014 -0.00020 -0.00044 -0.00012 0.00045 0.00041 0.00035 0.00072 0.00067 0.00062 0.00069 0.00064 0.00059 -0.00029 -0.00054 -0.00015 -0.00037 -0.00062 -0.00024 -0.00040 -0.00065 -0.00027 0.00054 0.00050 0.00046 0.00073 0.00069 0.00065 0.00072 0.00068 0.00063 -0.00003 -0.00006 0.00001 0.00004 0.00000 0.00003 0.00003 -0.00003 0.00003 0.00009 -0.00005 0.00002 0.00000 -0.00005 0.00002 -0.00005 0.00003 -0.00004 -0.00007 0.00004 -0.00004 -0.00007 -0.00001 0.00014 0.00010 -0.00001 0.00004 0.00021 -0.00006 -0.00016 0.00000 0.00015 0.00010 0.00007 -0.00007 -0.00016 -0.00009 -0.00008 -0.00001 0.00005 -0.00004 0.00014 -0.00006 -0.00004 0.00008 -0.00012 -0.00004 0.00016 -0.00004 -0.00017 0.00005 -0.00005 0.00005 0.00002 0.00010 -0.00014 0.00000 -0.00003 0.00006 0.00003 0.00009 -0.00100 -0.00111 -0.00115 0.00090 0.00088 0.00081 0.00164 0.00158 0.00171 0.00167 0.00177 0.00175 0.00029 0.00038 0.00039 0.00030 0.00039 0.00040 0.00044 0.00053 0.00054 -0.00075 -0.00076 -0.00063 -0.00077 -0.00079 -0.00066 -0.00102 -0.00103 -0.00091 0.00075 0.00071 0.00068 0.00056 0.00052 0.00049 0.00083 0.00079 0.00076 -0.00089 -0.00091 -0.00082 -0.00067 -0.00069 -0.00060 -0.00098 -0.00100 -0.00091 -0.00020 -0.00027 -0.00011 0.00015 -0.00010 0.00014 0.00006 0.00011 0.00011 0.00011 0.00009 0.00010 0.00002 0.00008 0.00004 0.00010 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00007 0.00017 0.00012 0.00024 0.00007 -0.00003 -0.00018 -0.00014 0.00005 0.00036 0.00012 -0.00012 -0.00020 -0.00015 0.00000 0.00008 0.00021 0.00010 -0.00025 0.00001 -0.00014 0.00013 0.00032 -0.00003 -0.00030 0.00002 -0.00013 -0.00025 -0.00005 -0.00002 0.00012 0.00013 0.00009 -0.00023 -0.00008 -0.00002 0.00012 0.00014 0.00009 -0.00285 -0.00298 -0.00297 -0.00128 -0.00136 -0.00136 0.00454 0.00454 0.00461 0.00442 0.00452 0.00450 0.00022 0.00008 0.00040 0.00008 -0.00006 0.00026 0.00024 0.00010 0.00042 -0.00029 -0.00035 -0.00028 -0.00006 -0.00011 -0.00005 -0.00033 -0.00039 -0.00032 0.00046 0.00017 0.00052 0.00019 -0.00010 0.00025 0.00043 0.00014 0.00049 -0.00035 -0.00041 -0.00036 0.00006 0.00000 0.00005 -0.00026 -0.00032 -0.00028 3.58804 3.58806 2.78994 1.87467 2.78998 1.87467 2.90739 2.91363 2.08632 2.90740 2.91362 2.08631 2.08873 2.09324 2.08874 2.09324 2.08990 2.09271 2.08494 2.08991 2.09271 2.08494 1.68207 1.90143 1.90140 1.94924 1.93676 1.79583 1.95010 1.90534 1.92035 1.94927 1.93677 1.79578 1.95014 1.90535 1.92031 1.92958 1.88504 1.90003 1.91528 1.93612 1.89673 1.92957 1.88504 1.89999 1.91533 1.93613 1.89673 1.94412 1.93956 1.91101 1.88544 1.89251 1.88973 1.94413 1.93956 1.91099 1.88545 1.89252 1.88974 -2.85836 -0.76266 1.29385 -2.85763 -0.76187 1.29461 -0.97701 1.21142 -3.01849 -0.97691 1.21159 -3.01839 -0.92449 -3.00196 1.18515 -3.10552 1.10020 -0.99588 1.04958 -1.02789 -3.12396 3.01458 -1.16530 0.92148 -1.08065 1.02265 3.10943 1.03877 -3.14111 -1.05434 -0.92437 -3.00186 1.18522 -3.10545 1.10024 -0.99586 1.04967 -1.02782 -3.12393 3.01445 -1.16541 0.92135 -1.08072 1.02260 3.10937 1.03872 -3.14115 -1.05438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.009928 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.923334e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 7 4 22 5 23 6 8 10 7 9 11 12 13 14 15 16 17 18 19 20 21 1.8988 1.8989 1.4764 0.992 1.4764 0.992 1.5385 1.5418 1.104 1.5385 1.5418 1.104 1.1053 1.1076 1.1053 1.1076 1.1059 1.1074 1.1033 1.1059 1.1074 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 5 2 2 2 6 6 8 3 3 3 7 7 9 1 1 1 4 4 12 1 1 1 5 5 14 4 4 4 16 16 17 5 5 5 19 19 20 1 2 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 7 22 23 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 96.3717 108.9345 108.9352 111.6697 110.964 102.8947 111.7432 109.176 110.0255 111.6644 110.9617 102.8974 111.7463 109.1772 110.0261 110.5524 107.9927 108.8582 109.7519 110.9311 108.6825 110.5485 107.9862 108.8634 109.7575 110.9309 108.6822 111.4043 111.1319 109.494 108.0212 108.4254 108.2684 111.4035 111.1332 109.4923 108.0216 108.4254 108.2691 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 7 6 6 6 22 22 22 23 23 23 2 2 2 8 8 8 10 10 10 2 2 2 6 6 6 10 10 10 3 3 3 9 9 9 11 11 11 3 3 3 7 7 7 11 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 12 13 5 14 15 6 8 10 7 9 11 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 1 14 15 1 14 15 1 14 15 19 20 21 19 20 21 19 20 -163.6089 -43.5263 74.3024 -163.6568 -43.5738 74.2538 -56.2389 69.1491 -173.211 -56.2263 69.1601 -173.1989 -52.9821 -172.004 67.8811 -177.9378 63.0403 -57.0745 60.1228 -58.899 -179.0139 172.7396 -66.7465 52.813 -61.9136 58.6003 178.1598 59.5358 -179.9503 -60.3908 -52.9888 -172.0037 67.8784 -177.9398 63.0453 -57.0727 60.1172 -58.8976 -179.0156 172.7352 -66.75 52.8102 -61.9243 58.5905 178.1507 59.5291 -179.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.128 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115054 0.000000 3.106466 6.194312 0.000000 2.768462 1.425815 5.757441 0.000000 2.756759 5.755086 1.425762 5.443651 0.000000 1.820362 2.421526 4.634033 1.528458 4.155982 0.000000 1.806742 4.628384 2.421479 4.152960 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 0.74102 1.22738 0.97717 1.00882 1.06999 0.87437 1.78838 1.79562 1.81297 0.21235 0.21151 0.20875 0.57371 0.66374 0.88543 0.25620 0.47341 0.91419 1.13229 0.85954 0.94401 0.89728 1.34825 1.15305 0.96567 0.52851 0.39401 0.18300 1.13229 0.85954 0.94400 0.89725 1.34791 1.15339 0.96569 0.52831 0.39419 0.18300 1.17439 0.81414 0.74454 0.50592 0.87672 0.87265 0.81625 0.02590 0.14620 0.07936 1.17439 0.81414 0.74443 0.50600 0.87655 0.87283 0.81609 0.02692 0.14665 0.07842 1.17427 0.81416 0.71936 0.75757 0.85804 0.88359 0.94354 0.08022 0.14764 0.32812 1.17426 0.81416 0.71938 0.75678 0.86149 0.88655 0.94421 0.07784 0.14581 0.33226 1.17423 0.81428 0.72968 0.66976 0.90143 0.90489 0.92207 0.18523 0.17894 0.21746 1.17423 0.81428 0.72968 0.66966 0.90172 0.90463 0.92203 0.18582 0.17862 0.21761 0.51953 0.23606 0.51948 0.23604 0.51405 0.23284 0.51511 0.25078 0.51408 0.23216 0.51513 0.25057 0.51361 0.27755 0.51431 0.28884 0.51140 0.23777 0.51363 0.27759 0.51430 0.28887 0.51141 0.23785 0.49943 0.17205 0.49935 0.17205 -0.0162 -5.3621 -0.0008 5.3622 -62.6786 -70.4782 -58.5321 0.0091 1.5026 0.0010 1.2177 -6.5819 5.3642 0.0091 1.5026 0.0010 -0.3869 -3.7970 -0.0203 -0.0540 -32.1988 0.0314 -0.0546 -3.5052 -0.0134 13.9874 -2728.6382 -305.4723 -169.4571 -0.1542 7.8170 0.0195 -0.0020 -48.3643 0.0095 -557.9614 -434.3082 -80.3877 0.0485 14.2695 -0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109713 0.000000 3.109597 6.104518 0.000000 2.832597 1.476430 5.883984 0.000000 2.832551 5.884529 1.476445 5.538375 0.000000 1.898817 2.494859 4.830843 1.538494 4.227772 0.000000 1.898860 4.831145 2.494774 4.227684 1.538471 2.830451 0.000000 4.243654 2.487117 7.276478 1.541772 6.774944 2.549790 5.355340 0.000000 4.243665 7.277057 2.487098 6.774934 1.541775 5.355487 2.549820 7.869890 0.000000 2.999097 2.031276 5.797216 1.103976 5.692206 2.168298 4.429412 2.182094 6.938274 0.000000 2.998989 5.798311 2.031325 5.692709 1.103975 4.429825 2.168293 6.938889 2.182104 5.988084 0.000000 2.474629 3.439415 4.965697 2.176697 4.317545 1.105299 2.792283 2.819284 5.216478 2.494566 4.752384 0.000000 2.488378 2.833949 5.270506 2.193495 4.419529 1.107648 3.111028 2.790571 5.450695 3.096795 4.427081 1.798027 0.000000 2.474574 4.966365 3.439400 4.317874 2.176745 2.792595 1.105295 5.216810 2.819446 4.752409 2.494636 2.737934 2.692204 0.000000 2.488486 5.270192 2.833817 4.418816 2.193468 3.110584 1.107642 5.449807 2.790592 4.426040 3.096781 2.691436 3.603475 1.798016 0.000000 4.608295 3.449075 7.461017 2.201057 6.921320 2.836123 5.420637 1.105922 7.866527 2.539952 7.234365 2.656745 3.169466 5.263714 5.309497 0.000000 4.563680 2.817889 7.607097 2.198751 6.931521 2.806390 5.544496 1.107415 7.974063 3.108640 6.970313 3.187001 2.590479 5.201771 5.781825 1.790868 0.000000 5.006366 2.682155 8.049700 2.174786 7.675237 3.499259 6.301322 1.103320 8.841198 2.515258 7.813945 3.823296 3.793843 6.244084 6.388305 1.792123 1.791562 0.000000 4.608373 7.461992 3.449056 6.921748 2.201050 5.421119 2.836243 7.867047 1.105923 7.234213 2.539909 5.263739 5.310718 2.657026 3.169616 7.843543 7.831788 8.893722 0.000000 4.563723 7.607219 2.817908 6.931064 2.198769 5.544336 2.806380 7.973491 1.107414 6.969265 3.108658 5.201137 5.782363 3.187066 2.590462 7.830694 8.180631 8.941777 1.790873 0.000000 5.006299 8.050333 2.682075 7.675221 2.174766 6.301467 3.499255 8.841241 1.103318 7.813240 2.515277 6.243723 6.389269 3.823469 3.793808 8.893210 8.942463 9.784135 1.792122 1.791568 0.000000 3.339751 0.991955 6.315112 2.028369 5.918912 2.652059 4.915422 2.741104 7.274559 2.867819 5.684123 3.688387 2.583147 4.866158 5.503447 3.761851 2.665416 3.049910 7.337473 7.716053 8.034186 0.000000 3.339532 6.314445 0.991957 5.917727 2.028391 4.914671 2.651875 7.273253 2.741176 5.682357 2.867856 4.865069 5.503322 3.688269 2.582901 7.335795 7.715236 8.032735 3.761920 2.665539 3.049956 6.646519 0.000000 3.6609699 0.4743730 0.4397176 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= 122 122 122 122 122 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 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= 3741 NPrTT= 17996 LenC2= 3451 LenP2D= 11310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.91D-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= 122 122 122 122 122 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -784.671432185657 -784.734002882002 -0.062570696345 -784.923405518317 -0.189402636315 -784.927121542727 -0.003716024410 -784.932737658300 -0.005616115574 -784.932900861494 -0.000163203194 -784.932905617131 -0.000004755637 -784.933159853847 -0.000254236716 -784.933160040711 -0.000000186863 -784.933160051854 -0.000000011144 -784.933160083883 -0.000000032029 -784.933160085583 -0.000000001699 -784.933160085679 -0.000000000097 -784.933160085694 -0.000000000015 -784.933160085691 0.000000000003 -784.933160086 15 7.826940527924e+02 -2.965290099746e+03 8.402710095541e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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. -6.36647751e-03 -2.10962875e+00 -3.12058926e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004390342 0.042499418 -0.000499825 -0.003543111 0.035245872 0.006969624 0.003642578 0.035231799 -0.007105559 -0.001382527 -0.018972097 -0.004475187 0.001871971 -0.019144277 0.004665098 -0.006292787 -0.008831509 -0.005958349 0.009562579 -0.012323310 0.006324252 -0.005039339 -0.005026922 -0.009296461 0.005157066 -0.005021416 0.009241653 0.001938641 0.006881487 -0.000517028 -0.001985138 0.006874675 0.000439134 0.000366512 -0.005623267 -0.005540990 -0.003741045 -0.007899607 0.005491064 -0.000076363 -0.005778344 0.005583074 0.004025278 -0.008070963 -0.005452847 -0.001230335 -0.005825946 -0.005852064 0.001865696 -0.005915464 0.005524604 -0.003714684 0.004046911 -0.001493250 0.001188132 -0.005827089 0.005861987 -0.001915333 -0.005893132 -0.005499854 0.003704812 0.004021708 0.001501516 0.000111812 -0.007346942 0.014848929 -0.000124074 -0.007301587 -0.014759521 0.042499418 0.010252771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.948278598754 -784.948301267507 -0.000022668753 -784.948300240502 0.000001027005 -784.948301843854 -0.000001603352 -784.948301852629 -0.000000008775 -784.948301855618 -0.000000002988 -784.948301855642 -0.000000000025 -784.948301855651 -0.000000000008 -784.948301856 8 7.819386173499e+02 -2.939856088661e+03 8.281187922266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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. (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 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 -88.068807 -18.755604 -18.755596 -9.958237 -9.958235 -9.925558 -9.925551 -9.893890 -9.893887 -7.668983 -5.692495 -5.688129 -5.677391 -0.924244 -0.924054 -0.736081 -0.708653 -0.672116 -0.627580 -0.570087 -0.543567 -0.535066 -0.435014 -0.430299 -0.425900 -0.418355 -0.393675 -0.381592 -0.372826 -0.361964 -0.357551 -0.346046 -0.321350 -0.317841 -0.297853 -0.285664 -0.271557 -0.259921 -0.219474 -0.218902 -0.180410 0.004792 0.021516 0.049368 0.050179 0.090441 0.099792 0.105985 0.111369 0.119757 0.121113 0.124626 0.159401 0.161823 0.166981 0.168971 0.181797 0.183618 0.184770 0.192702 0.195701 0.209701 0.235663 0.265900 0.271574 0.274407 0.276660 0.289043 0.314991 0.327109 0.340298 0.344160 0.365210 0.367903 0.383690 0.395745 0.420238 0.430169 0.455734 0.462511 0.541376 0.568768 0.596711 0.660635 0.673958 0.686591 0.744666 0.792515 0.797877 0.820169 0.843334 0.857684 0.879395 0.914666 0.924217 0.945407 0.962590 0.986282 1.036906 1.044654 1.058717 1.063545 1.077257 1.082809 1.113469 1.129731 1.134868 1.181530 1.201310 1.299994 1.345663 1.616580 1.623943 5.161083 5.166437 5.315532 7.394421 22.452278 22.483244 22.591993 22.606175 22.626596 22.627662 41.484346 41.486479 191.632563 121.096389 29.118860 29.118861 15.961102 15.961377 15.956634 15.957316 15.956347 15.956531 18.393847 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57.398792 57.372573 57.374248 105.852403 105.851944 495.153359 7.819386173499D+02 PT574.700S 2017-06-20T19:29:04.000+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 S O O C C C C C C H H H H H H H H H H H H H H 0.304977 -0.405623 -0.405574 -0.056075 -0.056416 -0.706498 -0.712733 -0.697961 -0.698260 0.244410 0.244474 0.253112 0.234110 0.253763 0.234302 0.208836 0.196853 0.250829 0.208784 0.196829 0.250741 0.328518 0.328602 0.00000 -9.92556 -9.92555 -9.89389 -9.89389 -7.66898 -5.69250 -5.68813 -5.67739 -0.92424 -0.92405 -0.73608 -0.70865 -0.67212 -0.62758 -0.57009 -0.54357 -0.53507 -0.43501 -0.43030 -0.42590 -0.41836 -0.39368 -0.38159 -0.37283 -0.36196 -0.35755 -0.34605 -0.32135 -0.31784 -0.29785 -0.28566 -0.27156 -0.25992 -0.21947 -0.21890 -0.18041 0.00479 0.02152 0.04937 0.05018 0.09044 0.09979 0.10598 0.11137 0.11976 0.12111 0.12463 0.15940 0.16182 0.16698 0.16897 0.18180 0.18362 0.18477 0.19270 0.19570 0.20970 0.23566 0.26590 0.27157 0.27441 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 0.74108 1.22729 0.97842 1.00822 1.07693 0.89406 1.78717 1.79378 1.81289 0.21289 0.21212 0.20916 0.55196 0.63442 0.87895 0.30489 0.48587 0.95514 1.13239 0.85946 0.94916 0.91185 1.34172 1.10205 0.98485 0.53859 0.39976 0.20743 1.13239 0.85946 0.94916 0.91185 1.34170 1.10216 0.98476 0.53859 0.39983 0.20737 1.17448 0.81415 0.74418 0.51928 0.86812 0.78551 0.87588 0.02408 0.07212 0.15760 1.17448 0.81415 0.74418 0.51931 0.86810 0.78561 0.87581 0.02408 0.07217 0.15753 1.17436 0.81420 0.71753 0.77190 0.83567 0.86793 0.93232 0.09132 0.17649 0.29308 1.17436 0.81420 0.71753 0.77188 0.83572 0.86785 0.93233 0.09132 0.17650 0.29312 1.17426 0.81433 0.72764 0.68124 0.89177 0.90155 0.91578 0.17895 0.18496 0.21133 1.17426 0.81433 0.72764 0.68124 0.89181 0.90151 0.91577 0.17902 0.18489 0.21133 0.51591 0.25230 0.51591 0.25230 0.50930 0.24354 0.51006 0.25217 0.50930 0.24351 0.51006 0.25218 0.50832 0.28255 0.50927 0.29026 0.50780 0.24540 0.50832 0.28255 0.50927 0.29026 0.50780 0.24540 0.48961 0.18162 0.48960 0.18162 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 S O O C C C C C C H H H H H H H H H H H H H H 0.234738 -0.427256 -0.427258 -0.035399 -0.035417 -0.674799 -0.674812 -0.681802 -0.681797 0.231785 0.231791 0.247167 0.237773 0.247191 0.237756 0.209127 0.200464 0.246803 0.209127 0.200463 0.246805 0.328774 0.328778 0.00000 -8.71503092e-04 -2.07355726e+00 8.78423751e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0022 -5.2705 0.0002 5.2705 -62.4615 -71.4038 -57.3397 -0.0008 -3.5001 0.0028 1.2735 -7.6688 6.3953 -0.0008 -3.5001 0.0028 0.0579 -12.7410 -0.0369 0.0572 -34.3158 0.0156 0.0302 3.5727 -0.0046 -3.4720 -2835.3694 -384.2429 -135.4012 0.3867 -55.1269 0.4714 0.0118 -65.5463 0.0057 -601.2834 -425.5300 -74.6384 0.0458 -11.5014 0.1052 0 -784.9483019 7.93E-9 4.465E-5 0.9467909,-5.7015736,4.7547828,-0.0005725,-2.6022521,0.0020516 C01 [X(C6H14O2S1)] -0.0008715 -2.0735573 0.0000878 @ 0.000007078 -0.000062243 -0.000014028 -0.000010334 -0.000009195 -0.000151193 0.000017038 -0.000004831 0.000160068 -0.000055380 0.000045549 0.000064682 0.000063347 0.000049601 -0.000082398 0.000062072 0.000049836 0.000012596 -0.000081777 0.000049704 0.000006987 -0.000081237 -0.000028125 0.000011551 0.000074347 -0.000029504 -0.000004423 0.000040702 0.000015936 -0.000029183 -0.000038323 0.000018842 0.000027877 -0.000025415 -0.000010200 -0.000014172 -0.000000933 -0.000024118 0.000006659 0.000034871 -0.000015683 0.000016179 -0.000006271 -0.000018507 -0.000013892 0.000027990 0.000010847 -0.000016656 0.000017297 -0.000008963 0.000000614 0.000010311 0.000001114 -0.000002965 -0.000027078 0.000009541 0.000016034 -0.000017575 -0.000007755 -0.000000935 -0.000008879 0.000000751 0.000002364 0.000022684 -0.000015862 0.000097268 -0.000024535 -0.000016736 -0.000093033 136.128 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000095454 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.128 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13068.inp" -scrdir="/scratch/" chk=000095454-Freq.chk nprocshared=4 mem=3GB #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 000095454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000046 0.018964 0.003647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.8503777656 126 284 126 41 41 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 0 136.128 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109713 0.000000 3.109598 6.104518 0.000000 2.832597 1.476431 5.883984 0.000000 2.832552 5.884530 1.476445 5.538376 0.000000 1.898817 2.494860 4.830843 1.538495 4.227772 0.000000 1.898860 4.831146 2.494774 4.227684 1.538471 2.830452 0.000000 4.243653 2.487118 7.276478 1.541771 6.774944 2.549790 5.355340 0.000000 4.243665 7.277057 2.487098 6.774934 1.541774 5.355487 2.549819 7.869890 0.000000 2.999097 2.031276 5.797216 1.103975 5.692206 2.168298 4.429413 2.182094 6.938274 0.000000 2.998990 5.798311 2.031325 5.692710 1.103976 4.429825 2.168292 6.938889 2.182104 5.988085 0.000000 2.474628 3.439416 4.965696 2.176697 4.317544 1.105298 2.792283 2.819284 5.216478 2.494566 4.752384 0.000000 2.488378 2.833950 5.270505 2.193496 4.419529 1.107648 3.111028 2.790572 5.450694 3.096795 4.427081 1.798027 0.000000 2.474573 4.966365 3.439400 4.317874 2.176745 2.792594 1.105294 5.216809 2.819446 4.752409 2.494636 2.737934 2.692203 0.000000 2.488486 5.270193 2.833817 4.418816 2.193468 3.110584 1.107643 5.449807 2.790592 4.426040 3.096782 2.691436 3.603475 1.798016 0.000000 4.608294 3.449075 7.461017 2.201056 6.921320 2.836122 5.420637 1.105921 7.866527 2.539952 7.234365 2.656745 3.169466 5.263713 5.309497 0.000000 4.563680 2.817890 7.607097 2.198751 6.931521 2.806390 5.544496 1.107415 7.974063 3.108640 6.970314 3.187001 2.590479 5.201771 5.781825 1.790868 0.000000 5.006366 2.682155 8.049700 2.174786 7.675237 3.499259 6.301322 1.103320 8.841198 2.515258 7.813945 3.823296 3.793844 6.244083 6.388306 1.792123 1.791561 0.000000 4.608373 7.461992 3.449056 6.921748 2.201049 5.421118 2.836242 7.867046 1.105923 7.234214 2.539909 5.263738 5.310717 2.657026 3.169616 7.843543 7.831788 8.893722 0.000000 4.563723 7.607219 2.817908 6.931065 2.198769 5.544336 2.806380 7.973490 1.107414 6.969266 3.108658 5.201137 5.782363 3.187066 2.590462 7.830693 8.180631 8.941777 1.790873 0.000000 5.006299 8.050332 2.682075 7.675221 2.174765 6.301467 3.499255 8.841241 1.103318 7.813240 2.515276 6.243723 6.389268 3.823469 3.793808 8.893210 8.942463 9.784135 1.792122 1.791569 0.000000 3.339751 0.991955 6.315112 2.028369 5.918912 2.652060 4.915422 2.741105 7.274559 2.867819 5.684123 3.688387 2.583148 4.866158 5.503447 3.761850 2.665416 3.049910 7.337473 7.716053 8.034186 0.000000 3.339532 6.314445 0.991957 5.917727 2.028391 4.914671 2.651875 7.273252 2.741176 5.682358 2.867855 4.865068 5.503322 3.688269 2.582901 7.335794 7.715236 8.032735 3.761920 2.665539 3.049956 6.646519 0.000000 C6H14O2S 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 0 136.128 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:23SOOCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s1s5;s4;s5;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.6609695 0.4743730 0.4397176 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= 3741 NPrTT= 17996 LenC2= 3451 LenP2D= 11310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.91D-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= 122 122 122 122 122 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -784.700128296567 -784.747527564958 -0.047399268391 -784.936451479199 -0.188923914240 -784.941139204347 -0.004687725148 -784.947994559496 -0.006855355149 -784.948406351942 -0.000411792446 -784.948414249578 -0.000007897636 -784.948416041286 -0.000001791708 -784.948298125455 0.000117915831 -784.948298283562 -0.000000158107 -784.948298275790 0.000000007771 -784.948298291460 -0.000000015670 -784.948298291622 -0.000000000162 -784.948298291677 -0.000000000055 -784.948298291670 0.000000000007 -784.948298292 15 7.819386147871e+02 -2.939856013855e+03 8.281187230102e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33059744. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.84D-15 1.39D-09 XBig12= 1.08D+02 5.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.84D-15 1.39D-09 XBig12= 1.48D+01 7.28D-01. 69 vectors produced by pass 2 Test12= 4.84D-15 1.39D-09 XBig12= 6.89D-02 3.67D-02. 69 vectors produced by pass 3 Test12= 4.84D-15 1.39D-09 XBig12= 2.10D-05 6.71D-04. 33 vectors produced by pass 4 Test12= 4.84D-15 1.39D-09 XBig12= 1.06D-09 3.35D-06. 3 vectors produced by pass 5 Test12= 4.84D-15 1.39D-09 XBig12= 2.74D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.257 0.001 82.879 0.005 0.002 73.317 159.418 0.004 148.676 2.357 0.005 122.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.200S 2017-06-20T19:32:45.000+02:00 -88.06881 -18.75561 -18.75560 -9.95824 -9.95823 -9.92556 -9.92555 -9.89389 -9.89389 -7.66899 -5.69250 -5.68813 -5.67740 -0.92425 -0.92406 -0.73608 -0.70865 -0.67212 -0.62758 -0.57009 -0.54357 -0.53507 -0.43501 -0.43030 -0.42590 -0.41835 -0.39367 -0.38159 -0.37283 -0.36196 -0.35755 -0.34604 -0.32135 -0.31784 -0.29785 -0.28566 -0.27156 -0.25992 -0.21948 -0.21890 -0.18041 0.00479 0.02152 0.04937 0.05018 0.09044 0.09979 0.10599 0.11137 0.11976 0.12111 0.12463 0.15940 0.16182 0.16698 0.16897 0.18180 0.18362 0.18477 0.19270 0.19570 0.20970 0.23566 0.26590 0.27157 0.27441 0.27666 0.28904 0.31499 0.32712 0.34030 0.34416 0.36521 0.36791 0.38369 0.39574 0.42024 0.43017 0.45573 0.46252 0.54138 0.56876 0.59670 0.66063 0.67395 0.68659 0.74466 0.79251 0.79787 0.82017 0.84333 0.85769 0.87939 0.91467 0.92422 0.94541 0.96259 0.98628 1.03691 1.04465 1.05872 1.06354 1.07726 1.08281 1.11346 1.12973 1.13487 1.18153 1.20131 1.29999 1.34566 1.61658 1.62394 5.16107 5.16643 5.31553 7.39442 22.45228 22.48325 22.59199 22.60618 22.62660 22.62766 41.48434 41.48648 191.63256 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 S O O C C C C C C H H H H H H H H H H H H H H 0.234710 -0.427263 -0.427265 -0.035391 -0.035411 -0.674781 -0.674793 -0.681775 -0.681769 0.231782 0.231788 0.247160 0.237767 0.247184 0.237749 0.209121 0.200458 0.246796 0.209120 0.200456 0.246798 0.328776 0.328780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O C C C C C C 0.234710 -0.098487 -0.098484 0.196390 0.196377 -0.189854 -0.189860 -0.025399 -0.025394 0.00000 -1.84970311e-04 2.07355107e+00 -2.12617757e-04 1.21256823e+02 1.36734523e-03 8.28787720e+01 5.26063881e-03 1.95535143e-03 7.33168932e+01 -23.9847 -8.8386 -2.7222 -0.0020 -0.0010 0.0016 23.7448 32.1448 67.8405 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 23.2510 32.0879 67.8392 98.8042 101.1216 188.5360 190.6403 210.5232 210.6455 268.5731 277.0490 307.0829 340.4026 434.8871 435.0291 450.2276 451.4190 697.2961 725.6611 801.0088 814.0459 871.8386 882.6730 925.0332 928.6611 1000.3011 1006.8951 1059.2967 1071.5654 1101.3224 1102.8328 1146.3412 1150.9077 1227.7735 1259.1788 1285.4509 1285.7761 1315.9715 1323.8583 1383.3245 1383.6321 1385.4101 1385.6673 1438.3059 1441.8023 1464.8075 1464.9955 1471.3257 1471.3703 2974.4746 2974.6940 2981.2328 2981.8565 3043.5401 3045.1198 3055.3619 3059.0228 3077.4503 3078.3451 3095.4941 3095.5555 3546.6539 3546.7784 4.4033 3.4049 3.9762 3.7481 2.6439 5.0337 3.7431 1.0660 1.0604 1.0689 1.0930 3.3850 3.7335 3.5409 2.5933 2.0086 3.1537 4.5372 4.8516 3.6195 3.5059 1.4296 1.3997 1.9146 1.8136 1.4593 1.5276 2.4012 2.5441 1.1326 1.1560 1.8914 2.0756 1.2310 1.2232 1.4943 1.5110 1.3727 1.4087 1.1853 1.1880 1.1695 1.1728 1.0980 1.1019 1.0531 1.0529 1.0498 1.0499 1.0396 1.0384 1.0556 1.0570 1.0914 1.0888 1.1006 1.1029 1.0971 1.0979 1.0992 1.0991 1.0659 1.0659 0.0014 0.0021 0.0108 0.0216 0.0159 0.1054 0.0802 0.0278 0.0277 0.0454 0.0494 0.1881 0.2549 0.3946 0.2892 0.2399 0.3786 1.2998 1.5052 1.3683 1.3688 0.6402 0.6425 0.9652 0.9215 0.8603 0.9125 1.5875 1.7212 0.8094 0.8284 1.4644 1.6199 1.0933 1.1427 1.4548 1.4718 1.4006 1.4547 1.3363 1.3400 1.3225 1.3268 1.3383 1.3496 1.3313 1.3315 1.3390 1.3392 5.4191 5.4137 5.5278 5.5375 5.9566 5.9484 6.0537 6.0804 6.1218 6.1300 6.2055 6.2056 7.8998 7.9003 2.5401 0.3396 0.1816 1.4085 0.0824 0.0904 0.8213 17.4060 2.4713 314.7418 4.0559 0.0831 13.2090 1.4879 23.0718 5.6239 28.2200 2.2827 0.2145 9.9841 16.5492 1.3120 8.7455 10.0090 5.3155 49.3530 66.6951 2.5598 2.9645 79.0364 40.9565 55.8248 6.4847 20.3929 0.5374 10.7288 16.1005 0.6541 0.0001 3.0673 44.7049 40.8470 0.2337 6.6140 3.0846 20.1654 2.1901 17.8615 2.9296 4.7932 12.4947 65.7121 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