Gaussian 09 GINC-KIMIK2070 CBGUSER 000296282 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28219.inp" -scrdir="/scratch/" chk=000296282.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 6 6 6 7 7 7 8 8 8 9 9 9 4 7 5 8 5 9 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4459 1.4418 1.4236 1.4432 1.4331 1.4432 1.5534 1.5215 1.1094 1.1081 1.0984 1.0947 1.102 1.0979 1.0954 1.0933 1.0953 1.0931 1.0954 1.0953 1.0953 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 1 1 1 5 5 6 2 2 2 3 3 4 4 4 4 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 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 8 9 5 6 10 6 10 10 3 4 11 4 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 23 114.4836 116.3744 114.6547 107.4028 103.2983 110.311 111.4761 110.7708 113.1866 108.7924 114.5516 102.6916 104.3011 112.706 113.9716 112.0177 111.6296 110.1575 108.7182 107.2878 106.8004 110.7697 102.7 109.8215 111.2104 111.0262 111.0286 110.4595 109.6057 102.8272 111.259 111.2241 111.1578 103.0281 110.2912 109.6238 111.1778 111.203 111.2231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 5 5 5 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 10 15 16 17 3 4 11 18 19 20 2 4 11 21 22 23 2 3 11 2 3 11 2 3 11 12 13 14 12 13 14 12 13 14 81.6401 -160.4339 -39.1766 -52.4252 -171.2487 70.5723 -55.1891 61.0621 -174.8315 46.0364 -76.8998 164.802 -67.0754 170.262 46.1255 170.7878 52.044 -70.7472 158.3972 -82.7908 40.5278 45.9176 164.7296 -71.9518 -81.0765 37.7354 161.054 -147.0344 90.7754 -27.6998 -31.9946 -154.1848 87.34 93.6736 -28.5165 -146.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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= 3403 NPrTT= 16884 LenC2= 3324 LenP2D= 11796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.99D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00435 0.00881 0.01104 0.01120 0.01234 0.01415 0.01803 0.04617 0.05247 0.05562 0.05710 0.05831 0.06433 0.07855 0.09546 0.09957 0.10003 0.10058 0.10555 0.10601 0.10619 0.15028 0.15736 0.15760 0.15999 0.16000 0.16000 0.16000 0.16002 0.16019 0.16062 0.16087 0.16520 0.17328 0.19944 0.21912 0.23989 0.24779 0.26140 0.28404 0.30711 0.32465 0.32629 0.32838 0.33471 0.33743 0.34079 0.34139 0.34194 0.34212 0.34224 0.34263 0.34327 0.34432 0.34469 0.34855 0.38701 0.39146 0.39266 0.40299 0.41386 0.45793 RFO step: Lambda=-1.20957434D-07. 1 2 0.00097763 0.00000064 0.00000059 0.00000004 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 2.78385 2.77435 2.77211 2.78499 2.75067 2.78239 2.92792 2.89762 2.10170 2.09508 2.08441 2.08408 2.08696 2.08740 2.08286 2.09971 2.08982 2.09438 2.08092 2.08060 2.08962 2.09504 2.00668 1.99965 1.97171 1.91592 1.84777 1.91529 1.94663 1.89979 1.93798 1.94049 1.99481 1.80025 1.87254 1.93913 1.91727 1.94552 1.91705 1.91521 1.91136 1.88709 1.88645 1.94569 1.84054 1.93666 1.92906 1.90501 1.90604 1.93637 1.94809 1.84120 1.91114 1.92021 1.90562 1.85043 1.93681 1.93100 1.92237 1.91543 1.90727 1.55342 -2.62646 -0.53378 -1.10227 3.08681 1.02506 -1.04519 1.07786 -3.12469 0.80461 -1.33208 2.88348 -1.19115 2.89916 0.80322 3.09390 1.00668 -1.11354 2.92148 -1.20172 0.90810 0.87917 3.03915 -1.13422 -1.26505 0.89494 3.00475 -3.03693 1.12454 -0.94695 -0.95372 -3.07544 1.13626 1.16851 -0.95321 -3.02470 -0.00007 -0.00006 -0.00009 -0.00003 0.00006 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00007 -0.00004 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00002 0.00002 0.00009 -0.00009 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00007 0.00000 0.00000 -0.00004 0.00003 -0.00006 0.00006 -0.00002 -0.00003 0.00003 0.00007 -0.00003 -0.00002 0.00003 -0.00007 0.00002 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00018 -0.00014 -0.00021 0.00039 0.00034 0.00033 0.00014 0.00011 0.00011 -0.00005 0.00001 -0.00002 0.00014 0.00016 0.00021 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00016 -0.00011 -0.00015 -0.00009 -0.00004 -0.00007 -0.00009 -0.00004 -0.00007 -0.00022 -0.00019 -0.00027 -0.00011 0.00014 -0.00015 -0.00013 -0.00011 0.00000 -0.00003 0.00002 -0.00005 0.00001 -0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00005 -0.00005 0.00001 0.00002 -0.00018 0.00030 -0.00016 0.00026 -0.00031 0.00015 -0.00026 0.00018 -0.00002 0.00020 0.00003 -0.00021 0.00024 -0.00025 -0.00005 0.00003 -0.00001 -0.00027 0.00008 0.00014 0.00003 -0.00017 -0.00007 0.00002 0.00007 0.00014 0.00001 0.00001 0.00010 -0.00019 0.00006 0.00004 -0.00004 -0.00011 0.00001 0.00006 0.00006 0.00002 -0.00004 0.00007 -0.00028 -0.00041 0.00174 0.00180 0.00181 -0.00060 -0.00010 -0.00029 -0.00017 -0.00033 -0.00022 0.00058 0.00024 0.00030 0.00031 0.00030 0.00030 0.00012 0.00059 0.00040 0.00050 0.00096 0.00078 0.00058 0.00104 0.00086 -0.00075 -0.00086 -0.00073 -0.00077 -0.00088 -0.00075 -0.00074 -0.00085 -0.00072 -0.00023 -0.00020 -0.00033 -0.00014 0.00013 -0.00018 -0.00008 -0.00012 0.00003 -0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00008 0.00009 0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00003 -0.00008 0.00028 -0.00014 0.00035 -0.00040 0.00014 -0.00023 0.00016 -0.00003 0.00018 0.00002 -0.00014 0.00024 -0.00025 -0.00009 0.00007 -0.00007 -0.00021 0.00005 0.00010 0.00006 -0.00011 -0.00010 0.00000 0.00009 0.00007 0.00004 0.00003 0.00011 -0.00015 0.00000 0.00004 -0.00004 -0.00009 0.00003 0.00007 0.00005 0.00003 -0.00009 -0.00011 -0.00042 -0.00062 0.00213 0.00214 0.00215 -0.00046 0.00001 -0.00018 -0.00022 -0.00032 -0.00024 0.00072 0.00041 0.00051 0.00031 0.00028 0.00033 0.00013 0.00056 0.00035 0.00054 0.00097 0.00076 0.00062 0.00105 0.00084 -0.00091 -0.00097 -0.00088 -0.00086 -0.00092 -0.00082 -0.00083 -0.00089 -0.00079 2.78362 2.77414 2.77178 2.78485 2.75080 2.78221 2.92784 2.89750 2.10172 2.09505 2.08443 2.08404 2.08695 2.08739 2.08278 2.09979 2.08983 2.09438 2.08087 2.08055 2.08964 2.09506 2.00660 1.99993 1.97157 1.91627 1.84737 1.91543 1.94640 1.89995 1.93795 1.94067 1.99483 1.80011 1.87278 1.93888 1.91718 1.94559 1.91697 1.91500 1.91142 1.88719 1.88651 1.94558 1.84044 1.93666 1.92915 1.90508 1.90608 1.93640 1.94821 1.84106 1.91115 1.92025 1.90558 1.85034 1.93684 1.93107 1.92243 1.91545 1.90719 1.55331 -2.62688 -0.53440 -1.10014 3.08894 1.02721 -1.04565 1.07787 -3.12487 0.80439 -1.33240 2.88324 -1.19043 2.89957 0.80373 3.09421 1.00696 -1.11321 2.92161 -1.20116 0.90845 0.87971 3.04012 -1.13346 -1.26443 0.89598 3.00559 -3.03784 1.12356 -0.94782 -0.95458 -3.07636 1.13544 1.16768 -0.95410 -3.02549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000023 0.003838 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.137352e-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 6 6 6 7 7 7 8 8 8 9 9 9 4 7 5 8 5 9 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4731 1.4681 1.4669 1.4738 1.4556 1.4724 1.5494 1.5334 1.1122 1.1087 1.103 1.1028 1.1044 1.1046 1.1022 1.1111 1.1059 1.1083 1.1012 1.101 1.1058 1.1086 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 1 1 1 5 5 6 2 2 2 3 3 4 4 4 4 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 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 8 9 5 6 10 6 10 10 3 4 11 4 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 23 114.9742 114.5714 112.9707 109.7741 105.8694 109.7379 111.5334 108.8499 111.0381 111.1817 114.2941 103.1468 107.2887 111.1039 109.8513 111.4702 109.8386 109.7332 109.513 108.1223 108.0856 111.4796 105.4553 110.9624 110.5268 109.1492 109.2082 110.9457 111.6176 105.4932 109.5005 110.0199 109.1841 106.0218 110.9713 110.6381 110.1438 109.7459 109.2788 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 5 5 5 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 10 15 16 17 3 4 11 18 19 20 2 4 11 21 22 23 2 3 11 2 3 11 2 3 11 12 13 14 12 13 14 12 13 89.0044 -150.4848 -30.5835 -63.1555 176.8611 58.7318 -59.8848 61.7568 -179.0318 46.1005 -76.3225 165.2111 -68.248 166.1099 46.021 177.2675 57.6784 -63.8012 167.3886 -68.8533 52.0302 50.3725 174.1306 -64.9859 -72.482 51.2761 172.1596 -174.0033 64.4313 -54.256 -54.6443 -176.2097 65.103 66.9505 -54.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680346 0.000000 2.970836 2.322628 0.000000 1.445871 2.505451 2.359347 0.000000 2.418077 1.423565 1.433070 1.553398 0.000000 2.327575 2.903622 3.714842 1.521515 2.541394 0.000000 1.441766 4.481651 2.970547 2.428393 3.105367 3.647433 0.000000 4.423106 1.443242 2.809284 3.040607 2.436163 3.420911 5.068182 0.000000 4.183476 2.894496 1.443224 3.705246 2.421181 4.940695 4.069998 3.461889 0.000000 2.105923 2.962958 2.453526 1.109405 2.205931 2.207938 2.566145 2.986384 3.890154 0.000000 2.596040 1.986858 2.123100 2.244920 1.108113 2.949332 3.357901 3.309436 2.640534 3.135891 0.000000 3.248895 2.413729 3.904880 2.185071 2.624847 1.098394 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.94447 0.89932 1.17212 1.05971 1.19631 0.36991 0.23821 0.40961 1.13231 0.85944 0.94043 0.88244 1.15787 1.18325 1.10674 0.35078 0.34239 0.29832 1.13233 0.85941 0.94021 0.89933 1.15558 1.11118 1.17462 0.34482 0.28108 0.39353 1.17443 0.81403 0.74767 0.53607 0.79079 0.83882 0.92820 0.03460 0.00337 0.12823 1.17460 0.81395 0.77192 0.48792 0.82696 0.75864 0.89850 0.06142 0.06711 0.16858 1.17419 0.81429 0.72499 0.69315 0.93543 0.88381 0.91666 0.21875 0.16947 0.22257 1.17432 0.81426 0.75038 0.66637 0.97151 0.79174 0.89266 0.19490 0.11313 0.16083 1.17430 0.81432 0.74876 0.66547 0.94627 0.92293 0.78949 0.20358 0.17034 0.10223 1.17432 0.81428 0.75070 0.65900 0.82492 0.86903 0.96101 0.12445 0.14038 0.20133 0.51578 0.26676 0.51493 0.24717 0.50990 0.25739 0.51492 0.26330 0.50668 0.24454 0.51235 0.24057 0.51807 0.26046 0.52033 0.27906 0.51409 0.25113 0.52069 0.26027 0.51673 0.25320 0.51687 0.25298 0.51528 0.24888 0.51860 0.26530 -1.3479 -0.7409 -1.5244 2.1656 -56.8475 -51.6090 -56.8408 0.6487 -0.2548 -2.8192 -1.7484 3.4901 -1.7417 0.6487 -0.2548 -2.8192 -34.7317 -29.3997 -0.5221 -8.6064 -15.1369 -12.1619 -5.6447 -9.6854 -2.9441 2.9193 -929.7486 -687.5866 -172.1263 -14.4775 -42.3680 9.8946 -36.7577 -36.4002 -31.1872 -244.6738 -185.5185 -144.5229 -14.8772 -4.6058 9.8725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788987 0.000000 2.935205 2.411164 0.000000 1.473147 2.534309 2.420708 0.000000 2.472883 1.466939 1.455590 1.549389 0.000000 2.399312 2.960514 3.792872 1.533357 2.548688 0.000000 1.468121 4.633230 3.049534 2.480287 3.267906 3.697900 0.000000 4.463567 1.473753 2.933052 3.063098 2.474230 3.529989 5.056808 0.000000 4.159634 2.981475 1.472378 3.758109 2.441195 4.979765 4.244837 3.648753 0.000000 2.124549 2.891311 2.586683 1.112169 2.179682 2.193744 2.561694 2.862832 4.038218 0.000000 2.665971 2.029991 2.123674 2.190064 1.108667 2.838578 3.638988 3.360567 2.619573 3.097086 0.000000 3.380806 2.596512 4.079359 2.192247 2.774462 1.103021 4.592968 2.973723 5.161372 2.599095 3.164440 0.000000 2.674589 3.972306 4.583005 2.171465 3.502762 1.102850 3.815039 4.306239 5.881071 2.495658 3.849304 1.801550 0.000000 2.588304 3.322768 4.165233 2.171252 2.832247 1.104370 4.042414 4.232739 5.157784 3.101095 2.674003 1.787200 1.786647 0.000000 2.136157 4.420652 2.383923 2.796974 3.063642 4.232393 1.104606 4.834443 3.403294 2.829945 3.467971 4.988161 4.565162 4.574913 0.000000 2.057343 5.574823 3.965404 3.380464 4.155936 4.394293 1.102200 6.113459 4.994584 3.594278 4.309727 5.390108 4.401089 4.546227 1.813510 0.000000 2.134747 4.980080 3.554410 2.758570 3.789094 3.883756 1.111118 5.099009 4.877843 2.403221 4.383894 4.695578 3.776179 4.464105 1.805533 1.804237 0.000000 4.508694 2.135460 2.531333 3.270269 2.661117 4.124597 4.777555 1.105886 3.235294 2.844511 3.660538 3.789194 4.822494 4.876751 4.383734 5.861939 4.754634 0.000000 4.365466 2.145639 3.540512 2.910983 2.898570 3.086427 5.015954 1.108299 4.524319 2.530695 3.821532 2.432031 3.650461 3.968849 5.014781 6.066892 4.881390 1.808202 0.000000 5.504154 2.061929 3.803910 4.097661 3.361231 4.374738 6.138987 1.101178 4.209432 3.951981 4.080234 3.638043 5.172404 4.985076 5.869228 7.187078 6.197782 1.808143 1.800833 0.000000 4.753112 3.916442 2.067599 4.479840 3.353351 5.832370 4.501854 4.307157 1.101006 4.566687 3.644876 6.052201 6.646840 6.094641 3.499099 5.207819 5.047214 3.644586 5.165965 4.853686 0.000000 4.862929 2.658435 2.134494 4.176215 2.705089 5.197171 5.133520 3.256909 1.105781 4.434372 2.898914 5.148128 6.175982 5.389405 4.375129 5.953984 5.685912 2.970144 4.280056 3.548976 1.809283 0.000000 4.173283 3.466868 2.132528 4.044384 2.748718 5.155850 4.366791 4.439007 1.108645 4.565175 2.466568 5.454779 6.081570 5.101923 3.587172 4.923548 5.194233 4.199526 5.265824 4.990363 1.807230 1.805922 0.000000 1.8096372 1.3006500 0.8782722 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3403 NPrTT= 16884 LenC2= 3325 LenP2D= 11732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.31D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -461.891926176181 -461.946370351813 -0.054444175632 -462.057414317190 -0.111043965377 -462.062746132161 -0.005331814971 -462.065240983248 -0.002494851087 -462.065288423350 -0.000047440102 -462.065292396313 -0.000003972963 -462.065466502481 -0.000174106168 -462.065466641851 -0.000000139370 -462.065466639599 0.000000002252 -462.065466685832 -0.000000046233 -462.065466686642 -0.000000000810 -462.065466686700 -0.000000000058 -462.065466686697 0.000000000003 -462.065466687 14 4.604537171630e+02 -2.131347787880e+03 6.841672360349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25705643. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30323316e-01 -2.91505683e-01 -5.99761455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009552539 0.000983120 0.007123804 -0.013376484 0.007608266 0.023081479 0.012160850 -0.006944215 -0.011172475 -0.001631773 0.003402429 0.018607804 0.004392151 0.005229938 -0.010269465 -0.002168107 0.012358883 0.002293964 0.003516627 -0.007713088 0.007729145 -0.005611031 0.001889944 0.002163329 -0.001417949 -0.002570782 -0.007254983 -0.004710439 0.000292064 -0.000369045 0.007655624 -0.000393392 -0.000727126 -0.002867905 0.002279251 -0.000634431 0.003687292 0.002897148 -0.003951163 -0.000747531 -0.003597097 0.000579795 -0.000621211 -0.004610910 -0.003493780 0.004508418 -0.007245262 -0.003234363 0.004078802 -0.001528895 -0.010829920 -0.000826931 -0.001554634 -0.007137137 0.002925524 0.007822683 -0.007161690 -0.003413839 0.004709534 -0.005829869 -0.006026539 -0.006338333 0.000270469 -0.007153378 0.000290773 0.002840995 -0.001904711 -0.007267424 0.007374665 0.023081479 0.006628154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.077423250186 -462.077465036832 -0.000041786646 -462.077464862079 0.000000174753 -462.077508433188 -0.000043571109 -462.077508485404 -0.000000052216 -462.077508646069 -0.000000160665 -462.077508687829 -0.000000041760 -462.077508689077 -0.000000001248 -462.077508689160 -0.000000000083 -462.077508689172 -0.000000000012 -462.077508689174 -0.000000000002 -462.077508689 11 4.598802128167e+02 -2.111206656345e+03 6.744964953060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25703371. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 O O O O O O O O O O O O O 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 -18.770326 -18.765031 -18.752296 -9.988276 -9.947748 -9.936637 -9.933573 -9.920454 -9.879105 -0.964496 -0.917504 -0.905543 -0.703420 -0.649571 -0.623150 -0.599537 -0.563958 -0.515349 -0.453676 -0.446911 -0.433935 -0.410626 -0.391325 -0.384838 -0.377245 -0.370473 -0.363311 -0.349002 -0.328098 -0.318472 -0.311747 -0.300313 -0.258530 -0.250460 -0.226710 -0.217745 -0.190117 0.042602 0.054284 0.073017 0.090057 0.099786 0.110749 0.120935 0.126021 0.138847 0.150684 0.155984 0.161047 0.167486 0.174185 0.181155 0.182955 0.195053 0.202015 0.205839 0.217116 0.223358 0.233604 0.252722 0.258106 0.275649 0.293106 0.296718 0.302215 0.318099 0.331812 0.339466 0.341648 0.348124 0.381705 0.402651 0.424313 0.456892 0.485195 0.494819 0.538641 0.657019 0.708388 0.726859 0.761892 0.822292 0.854679 0.870240 0.877092 0.887533 0.894568 0.921894 0.933033 1.006208 1.012886 1.041987 1.054545 1.072130 1.075241 1.095616 1.096877 1.113453 1.132530 1.148628 1.164357 1.169301 1.214680 1.286762 1.316132 1.358640 1.664002 1.711028 1.755786 22.430578 22.520446 22.540496 22.549768 22.608342 22.644060 41.514590 41.536979 41.556327 29.117702 29.117888 29.118483 15.960741 15.959405 15.958455 15.958668 15.958594 15.955958 2.358566 2.502349 2.674295 1.615864 1.568385 1.601878 1.563196 1.662584 1.483236 1.403423 1.635983 1.370319 1.232202 1.238330 1.201901 1.123298 1.229537 1.229888 1.257566 1.191384 1.435597 1.296982 1.933542 2.026133 2.168135 2.202752 2.330093 2.296792 2.105381 1.851013 1.693186 1.442744 1.273251 1.310019 1.168675 1.376138 1.679908 1.533727 1.309488 1.232717 1.297076 1.329488 1.206273 1.416292 1.209338 1.464951 1.307448 1.764701 1.799089 1.390769 1.202364 1.642414 1.355515 1.366745 1.525179 1.357908 1.985727 1.754891 2.452758 2.078776 1.715686 1.694016 2.336252 2.141547 1.822346 1.938521 1.942081 1.929274 2.324336 2.498025 2.612359 2.621310 2.771182 2.924146 2.815341 2.868642 2.796491 2.967951 2.945983 2.954647 2.910377 2.895234 2.635488 2.673890 2.624284 2.552183 2.603089 2.664035 2.643832 2.617511 2.786895 2.757403 2.617721 3.050652 2.794334 2.751661 3.060358 5.291949 5.135101 5.238306 57.402385 57.390356 57.387207 57.398225 57.398239 57.384094 105.845906 105.848176 105.844418 4.598802128167D+02 PT713.500S 2018-04-17T17:26:57.000+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 O O O C C C C C C H H H H H H H H H H H H H H -0.281401 -0.253962 -0.292098 0.003803 -0.029600 -0.753309 -0.530097 -0.537696 -0.519427 0.217459 0.237898 0.232712 0.221779 0.248784 0.247076 0.221470 0.200613 0.234789 0.219047 0.230071 0.230156 0.235834 0.216102 0.00000 -9.93664 -9.93357 -9.92045 -9.87911 -0.96450 -0.91750 -0.90554 -0.70342 -0.64957 -0.62315 -0.59954 -0.56396 -0.51535 -0.45368 -0.44691 -0.43394 -0.41063 -0.39133 -0.38484 -0.37724 -0.37047 -0.36331 -0.34900 -0.32810 -0.31847 -0.31175 -0.30031 -0.25853 -0.25046 -0.22671 -0.21775 -0.19012 0.04260 0.05428 0.07302 0.09006 0.09979 0.11075 0.12094 0.12602 0.13885 0.15068 0.15598 0.16105 0.16749 0.17418 0.18116 0.18296 0.19505 0.20202 0.20584 0.21712 0.22336 0.23360 0.25272 0.25811 0.27565 0.29311 0.29672 0.30222 0.31810 0.33181 0.33947 0.34165 0.34812 0.38170 0.40265 0.42431 0.45689 0.48520 0.49482 0.53864 0.65702 0.70839 0.72686 0.76189 0.82229 0.85468 0.87024 0.87709 0.88753 0.89457 0.92189 0.93303 1.00621 1.01289 1.04199 1.05454 1.07213 1.07524 1.09562 1.09688 1.11345 1.13253 1.14863 1.16436 1.16930 1.21468 1.28676 1.31613 1.35864 1.66400 1.71103 1.75579 22.43058 22.52045 22.54050 22.54977 22.60834 22.64406 41.51459 41.53698 41.55633 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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77033 -18.76503 -18.75230 -9.98828 -9.94775 -9.93664 -9.93357 -9.92045 -9.87911 -0.96450 -0.91750 -0.90554 -0.70342 -0.64957 -0.62315 -0.59954 -0.56396 -0.51535 -0.45368 -0.44691 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85938 0.94457 0.91549 1.16294 1.09636 1.14563 0.36997 0.28128 0.38108 1.13242 0.85935 0.94757 0.90009 1.16047 1.17201 1.07269 0.37654 0.35043 0.29175 1.13239 0.85937 0.94355 0.91331 1.15126 1.07264 1.18838 0.35513 0.26736 0.40795 1.17446 0.81405 0.74563 0.54304 0.78992 0.81829 0.93377 0.04576 0.00973 0.13170 1.17465 0.81394 0.76938 0.49612 0.81958 0.73544 0.90641 0.05950 0.04982 0.17161 1.17422 0.81430 0.72586 0.69241 0.92763 0.87839 0.91209 0.20612 0.16528 0.20733 1.17437 0.81431 0.74853 0.67289 0.95594 0.83991 0.83236 0.19981 0.14325 0.13728 1.17435 0.81436 0.74563 0.67462 0.95049 0.92386 0.76012 0.21429 0.17887 0.09521 1.17437 0.81430 0.74797 0.66980 0.81917 0.87145 0.93880 0.12629 0.15231 0.19595 0.51575 0.28464 0.51504 0.26167 0.50807 0.27275 0.50978 0.26258 0.50791 0.26334 0.51007 0.24514 0.51468 0.26281 0.51329 0.29345 0.50986 0.25483 0.51452 0.27672 0.51407 0.25444 0.51428 0.25701 0.51120 0.25463 0.51233 0.27405 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 O O O C C C C C C H H H H H H H H H H H H H H -0.289091 -0.263324 -0.291335 -0.006344 0.003541 -0.703649 -0.518645 -0.531805 -0.510414 0.199610 0.223287 0.219176 0.227635 0.228742 0.244782 0.222505 0.193263 0.235314 0.208756 0.231489 0.228711 0.234175 0.213619 0.00000 -4.31180609e-01 -1.76212763e-01 -6.64567467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0960 -0.4479 -1.6892 2.0628 -56.3285 -51.4991 -56.0733 1.5464 -1.0278 -2.7969 -1.6949 3.1346 -1.4397 1.5464 -1.0278 -2.7969 -27.7803 -29.1140 -0.4910 -8.8610 -16.1180 -15.2549 -6.3004 -7.9777 -5.2764 6.6391 -933.6072 -689.7437 -201.7799 -11.3967 -35.6749 10.9355 -33.6573 -28.0095 -29.6980 -243.4634 -196.7586 -152.7621 -14.9343 -1.3205 7.5156 0 -462.0775087 2.967E-9 3.313E-5 -1.260131,2.3304786,-1.0703476,1.1496958,-0.764179,-2.0793941 C01[X(C6H14O3)] -0.4311806 -0.1762128 -0.6645675 @ 0.000015684 0.000058552 -0.000032837 0.000066799 -0.000066492 -0.000036534 -0.000045404 -0.000100120 -0.000018238 -0.000008306 -0.000117843 0.000005563 -0.000036052 0.000153229 0.000022805 0.000008820 0.000008055 0.000002259 -0.000011533 0.000007577 0.000037600 -0.000001456 0.000006377 0.000018373 0.000027312 0.000026011 -0.000020613 0.000001417 0.000018714 0.000006510 -0.000014089 -0.000000943 -0.000013109 -0.000003103 -0.000000032 -0.000006644 -0.000010722 -0.000010851 0.000013410 -0.000006607 -0.000026549 0.000003133 -0.000005099 0.000017177 0.000010963 -0.000017219 0.000015942 0.000002614 0.000026040 0.000017684 -0.000008327 -0.000000512 -0.000005655 -0.000000442 -0.000013681 0.000003160 -0.000000201 0.000013357 -0.000010425 0.000010275 0.000016601 0.000010649 0.000001131 0.000000387 -0.000000379 -0.000001543 -0.000002633 -0.000003838 0.000003852 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000296282 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28762.inp" -scrdir="/scratch/" chk=000296282-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 000296282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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| 0.000425 0.000077 0.051774 0.014857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.077703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.7524564211 118 272 118 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 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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788987 0.000000 2.935205 2.411163 0.000000 1.473147 2.534309 2.420709 0.000000 2.472884 1.466939 1.455590 1.549390 0.000000 2.399311 2.960515 3.792873 1.533357 2.548688 0.000000 1.468120 4.633230 3.049534 2.480286 3.267907 3.697900 0.000000 4.463567 1.473752 2.933053 3.063098 2.474230 3.529989 5.056808 0.000000 4.159634 2.981474 1.472377 3.758109 2.441195 4.979764 4.244837 3.648753 0.000000 2.124549 2.891311 2.586683 1.112169 2.179682 2.193743 2.561695 2.862831 4.038218 0.000000 2.665971 2.029991 2.123674 2.190065 1.108667 2.838578 3.638988 3.360567 2.619573 3.097086 0.000000 3.380806 2.596512 4.079359 2.192247 2.774461 1.103021 4.592968 2.973723 5.161371 2.599095 3.164439 0.000000 2.674589 3.972306 4.583005 2.171465 3.502761 1.102849 3.815039 4.306238 5.881071 2.495658 3.849304 1.801549 0.000000 2.588303 3.322768 4.165233 2.171252 2.832247 1.104370 4.042413 4.232738 5.157783 3.101095 2.674002 1.787200 1.786647 0.000000 2.136157 4.420652 2.383923 2.796974 3.063642 4.232393 1.104607 4.834443 3.403294 2.829946 3.467971 4.988161 4.565162 4.574913 0.000000 2.057343 5.574823 3.965403 3.380464 4.155937 4.394293 1.102200 6.113459 4.994584 3.594278 4.309727 5.390108 4.401089 4.546226 1.813510 0.000000 2.134747 4.980079 3.554410 2.758569 3.789094 3.883755 1.111119 5.099008 4.877842 2.403221 4.383894 4.695578 3.776179 4.464103 1.805533 1.804237 0.000000 4.508694 2.135459 2.531334 3.270269 2.661117 4.124597 4.777555 1.105887 3.235294 2.844511 3.660539 3.789194 4.822493 4.876751 4.383734 5.861939 4.754633 0.000000 4.365467 2.145639 3.540513 2.910984 2.898570 3.086428 5.015955 1.108298 4.524319 2.530696 3.821532 2.432032 3.650461 3.968849 5.014782 6.066892 4.881390 1.808202 0.000000 5.504153 2.061928 3.803910 4.097661 3.361231 4.374738 6.138987 1.101178 4.209432 3.951981 4.080234 3.638042 5.172403 4.985075 5.869228 7.187077 6.197781 1.808143 1.800833 0.000000 4.753113 3.916442 2.067599 4.479841 3.353351 5.832370 4.501854 4.307158 1.101006 4.566688 3.644877 6.052201 6.646840 6.094641 3.499099 5.207819 5.047214 3.644587 5.165966 4.853686 0.000000 4.862929 2.658435 2.134494 4.176215 2.705089 5.197172 5.133520 3.256909 1.105781 4.434373 2.898915 5.148128 6.175982 5.389405 4.375130 5.953985 5.685912 2.970145 4.280056 3.548975 1.809284 0.000000 4.173284 3.466867 2.132528 4.044385 2.748718 5.155850 4.366791 4.439007 1.108645 4.565175 2.466568 5.454779 6.081570 5.101923 3.587172 4.923548 5.194233 4.199526 5.265824 4.990363 1.807231 1.805923 0.000000 C6H14O3 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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,4,5,1,2,3/E:(3,4)(8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8096374 1.3006500 0.8782722 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= 3403 NPrTT= 16884 LenC2= 3325 LenP2D= 11732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.31D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -461.914351043200 -461.963369719363 -0.049018676163 -462.068597288468 -0.105227569106 -462.074507295517 -0.005910007048 -462.077335346220 -0.002828050703 -462.077385870200 -0.000050523981 -462.077390647266 -0.000004777066 -462.077391413195 -0.000000765929 -462.077502879871 -0.000111466676 -462.077502952042 -0.000000072171 -462.077502988666 -0.000000036625 -462.077503020851 -0.000000032184 -462.077503021401 -0.000000000550 -462.077503021460 -0.000000000059 -462.077503021471 -0.000000000010 -462.077503021 15 4.598801980144e+02 -2.111206706838e+03 6.744965493809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25703571. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25703919. 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= 7021 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= 4.16D-15 1.39D-09 XBig12= 6.57D+01 1.65D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.16D-15 1.39D-09 XBig12= 1.05D+01 7.11D-01. 69 vectors produced by pass 2 Test12= 4.16D-15 1.39D-09 XBig12= 2.48D-02 2.74D-02. 69 vectors produced by pass 3 Test12= 4.16D-15 1.39D-09 XBig12= 3.48D-06 1.87D-04. 29 vectors produced by pass 4 Test12= 4.16D-15 1.39D-09 XBig12= 8.27D-11 7.68D-07. 3 vectors produced by pass 5 Test12= 4.16D-15 1.39D-09 XBig12= 2.21D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.751 2.500 83.423 -1.074 -0.653 65.055 116.411 7.476 119.365 -1.551 1.100 108.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.500S 2018-04-17T17:29:26.000+02:00 -18.77034 -18.76503 -18.75230 -9.98827 -9.94774 -9.93664 -9.93357 -9.92046 -9.87910 -0.96450 -0.91751 -0.90554 -0.70341 -0.64957 -0.62315 -0.59954 -0.56396 -0.51534 -0.45367 -0.44691 -0.43393 -0.41063 -0.39133 -0.38484 -0.37725 -0.37048 -0.36331 -0.34900 -0.32810 -0.31847 -0.31175 -0.30031 -0.25853 -0.25046 -0.22671 -0.21774 -0.19011 0.04261 0.05427 0.07302 0.09007 0.09979 0.11074 0.12093 0.12603 0.13886 0.15068 0.15600 0.16105 0.16749 0.17419 0.18113 0.18296 0.19505 0.20201 0.20584 0.21713 0.22336 0.23360 0.25273 0.25812 0.27567 0.29312 0.29672 0.30222 0.31808 0.33182 0.33948 0.34165 0.34813 0.38170 0.40265 0.42430 0.45691 0.48518 0.49482 0.53859 0.65704 0.70838 0.72685 0.76188 0.82230 0.85468 0.87024 0.87709 0.88754 0.89457 0.92188 0.93306 1.00621 1.01290 1.04199 1.05455 1.07214 1.07525 1.09562 1.09687 1.11346 1.13253 1.14863 1.16435 1.16930 1.21468 1.28676 1.31614 1.35861 1.66402 1.71102 1.75579 22.43059 22.52044 22.54049 22.54976 22.60835 22.64407 41.51459 41.53698 41.55632 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 O O O C C C C C C H H H H H H H H H H H H H H -0.289122 -0.263375 -0.291320 -0.006460 0.003807 -0.703605 -0.518606 -0.531727 -0.510558 0.199619 0.223159 0.219158 0.227636 0.228720 0.244789 0.222500 0.193277 0.235299 0.208723 0.231477 0.228741 0.234206 0.213661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.289122 -0.263375 -0.291320 0.193159 0.226967 -0.028091 0.141960 0.143771 0.166051 0.00000 -4.52596901e-01 2.98235755e-01 6.03969176e-01 8.17514113e+01 2.49993977e+00 8.34234713e+01 -1.07384026e+00 -6.53331423e-01 6.50552691e+01 -2.0161 -0.0008 -0.0008 -0.0006 6.5349 11.3738 59.7394 92.1443 103.8392 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 59.7332 92.1384 103.8300 135.4517 139.8014 160.0168 176.0754 182.7036 194.1869 245.2886 283.4101 311.8884 334.7451 397.8803 480.1477 505.6943 596.7752 808.1319 846.4989 871.7620 923.7559 987.1730 1021.2841 1046.8018 1065.1321 1102.7348 1110.1776 1113.0470 1113.9999 1128.3020 1152.0214 1161.4666 1180.5338 1274.7938 1308.9049 1321.0373 1351.5848 1391.5039 1419.1231 1425.4530 1431.8492 1449.3544 1455.2600 1455.8006 1465.0824 1476.3684 1477.0431 1485.0384 1487.6949 2940.6702 2953.2394 2959.2129 2962.9702 2999.8072 3008.3269 3045.7493 3050.6589 3053.3808 3097.7315 3103.0783 3108.4547 3108.9427 3113.7784 3.1464 1.9460 1.8520 1.3951 2.0480 1.1598 1.0453 1.5988 2.2318 3.7678 3.3706 3.1197 3.5692 5.0226 3.4369 2.9020 5.0001 2.9753 4.5667 2.6465 2.6338 9.0321 3.6719 4.8534 2.6473 1.8973 1.2724 1.3186 1.3373 1.5297 1.4180 1.5657 1.8990 1.3378 1.2099 1.2547 1.3566 1.2280 1.1224 1.1358 1.1468 1.0560 1.0457 1.0521 1.0580 1.0531 1.0518 1.0509 1.0529 1.0393 1.0660 1.0338 1.0487 1.0363 1.0857 1.0927 1.1004 1.1010 1.0991 1.1025 1.1005 1.1013 1.1015 0.0066 0.0097 0.0118 0.0151 0.0236 0.0175 0.0191 0.0314 0.0496 0.1336 0.1595 0.1788 0.2356 0.4685 0.4668 0.4372 1.0492 1.1449 1.9280 1.1850 1.3242 5.1859 2.2565 3.1335 1.7696 1.3594 0.9240 0.9625 0.9778 1.1474 1.1088 1.2444 1.5593 1.2809 1.2213 1.2901 1.4602 1.4010 1.3318 1.3598 1.3853 1.3069 1.3048 1.3138 1.3380 1.3524 1.3520 1.3655 1.3729 5.2952 5.4780 5.3337 5.4244 5.4945 5.7893 5.9722 6.0340 6.0476 6.2143 6.2548 6.2653 6.2714 6.2922 0.6144 3.5338 3.4451 1.9072 2.2276 0.3768 0.1387 4.5654 2.3008 20.2894 8.7879 13.3185 3.9564 0.7391 15.2970 3.8261 2.9720 10.4425 26.0097 46.5826 6.5555 184.8712 46.9051 122.1541 82.9397 18.1436 0.4921 5.3711 1.0267 2.6064 5.1777 6.3089 3.7047 5.6640 2.4808 2.2301 3.1386 26.4419 4.4182 2.7131 9.3722 3.4116 7.9516 10.2769 5.3765 15.4702 11.4274 9.9869 4.9140 78.4366 6.0835 76.3245 70.3595 15.7608 46.9347 44.4897 30.7053 61.3145 27.6628 31.0391 33.4073 18.6856 23.9466 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.05 -0.04 0.03 0.02 -0.11 -0.02 -0.02 0.11 0.01 0.02 0.06 0.03 0.02 0.03 -0.03 -0.04 0.19 0.04 0.08 -0.20 -0.09 -0.04 -0.16 -0.01 0.01 0.14 0.03 0.13 0.07 0.10 0.10 0.05 -0.01 -0.03 0.31 0.00 0.01 0.18 -0.09 -0.15 0.17 0.06 0.11 -0.32 0.06 0.00 -0.26 0.03 0.24 -0.14 -0.26 -0.05 -0.15 -0.06 0.02 -0.09 -0.04 -0.15 -0.29 -0.06 -0.05 0.22 0.01 -0.01 0.06 0.02 0.10 0.18 0.07 -0.07 0.06 0.02 0.04 -0.02 0.05 0.04 -0.06 0.01 -0.01 -0.01 0.04 0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.01 0.00 0.02 0.08 -0.01 -0.16 -0.09 0.08 -0.03 -0.03 -0.01 0.04 0.00 -0.04 -0.06 0.03 -0.09 -0.07 -0.06 0.03 0.05 0.00 -0.01 0.06 0.10 -0.26 0.13 -0.15 0.14 -0.28 0.12 0.10 0.12 0.07 -0.01 -0.04 0.02 -0.03 -0.02 0.17 0.01 0.04 0.02 -0.05 -0.19 -0.12 0.48 -0.48 -0.27 -0.09 -0.02 0.06 -0.07 0.01 0.00 -0.03 -0.01 0.02 -0.03 0.01 0.04 0.00 0.00 0.01 -0.02 0.01 0.01 0.08 0.14 -0.11 0.07 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