Gaussian 09 GINC-KIMIK2131 CBGUSER 000033055 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.18169999999992 0 1 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28603.inp" -scrdir="/scratch/" chk=000033055.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 000033055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 6 9 10 18 10 7 11 12 13 14 15 10 16 17 1.8077 1.7584 1.6751 1.4376 1.364 1.3571 0.981 1.2244 1.5139 1.0943 1.0951 1.0936 1.0949 1.095 1.5017 1.0941 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 10 3 3 3 7 7 11 6 6 6 13 13 14 1 1 1 10 10 16 1 1 2 4 4 5 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 9 18 7 11 12 11 12 12 13 14 15 14 15 15 10 16 17 16 17 17 2 3 3 5 8 8 99.1991 120.9798 111.9093 109.0067 109.7059 109.5539 109.1802 109.3537 110.0209 110.9762 110.5979 110.5949 108.8551 108.8472 106.8546 109.4125 108.845 111.2247 109.066 108.7619 109.5012 122.3301 123.1914 114.4717 123.2924 112.722 123.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 9 9 9 6 6 18 18 3 3 3 11 11 11 12 12 12 1 1 16 16 17 17 1 1 1 1 1 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 6 6 6 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 16 17 2 3 7 11 12 1 2 5 8 13 14 15 13 14 15 13 14 15 4 5 4 5 4 5 179.9978 60.9041 -59.8232 -90.9949 89.9989 179.3957 -61.1009 59.7717 -0.9261 179.9965 -0.2739 -179.5561 -179.9772 -59.0572 59.1148 60.1936 -178.8864 -60.7144 -60.2292 60.6908 178.8628 -150.8464 29.8772 -31.8895 148.8341 87.4789 -91.7975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3221 LenP2D= 10450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.08D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00153 0.00582 0.01124 0.01335 0.02116 0.02228 0.04557 0.05374 0.05604 0.05681 0.05849 0.06213 0.07137 0.09696 0.10508 0.11225 0.13269 0.13346 0.13699 0.15914 0.16005 0.16093 0.16243 0.20811 0.21996 0.22962 0.24594 0.24915 0.25222 0.26749 0.29494 0.31123 0.32801 0.34193 0.34247 0.34253 0.34327 0.34369 0.34475 0.34728 0.37711 0.40258 0.45631 0.49699 0.51203 0.52939 0.93723 RFO step: Lambda=-1.79395930D-07. 1 2 3 0.00346832 0.00000624 0.00000000 0.00000398 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.54477 3.50660 3.17908 2.84529 2.59435 2.64443 1.88168 2.35703 2.87884 2.09058 2.09058 2.08840 2.08371 2.08366 2.86476 2.08275 2.08321 1.72190 2.12705 1.91094 1.85208 1.88931 1.88906 1.95975 1.95971 1.91054 1.91205 1.93476 1.93495 1.89315 1.89322 1.89471 1.91141 1.90752 1.90546 1.93472 1.93636 1.86763 2.19636 1.98407 2.10276 2.14618 1.90466 2.23235 -3.11213 1.04851 -0.98887 0.00516 -3.13681 -3.13706 -1.03001 1.03926 -0.00379 3.13745 0.00006 -3.14127 -3.14021 -1.05152 1.05409 1.08210 -3.11241 -1.00679 -1.07965 1.00903 3.11465 -3.13472 0.00716 -1.02862 2.11325 1.04389 -2.09742 0.00009 -0.00003 -0.00001 -0.00002 0.00020 -0.00002 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00010 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00010 -0.00060 -0.00008 -0.00020 0.00064 -0.00020 0.00006 0.00021 0.00006 0.00010 0.00011 0.00003 -0.00001 -0.00001 0.00013 0.00004 -0.00002 -0.00019 -0.00029 -0.00014 0.00006 0.00012 0.00022 0.00002 -0.00006 -0.00033 0.00001 -0.00005 -0.00008 -0.00003 0.00000 0.00014 -0.00007 -0.00025 0.00019 0.00050 -0.00039 0.00003 0.00021 -0.00003 -0.00019 0.00000 0.00012 -0.00013 -0.00211 -0.00253 -0.00252 -0.00030 0.00006 -0.00094 -0.00082 -0.00103 0.00047 0.00081 0.00024 0.00021 -0.00008 -0.00014 -0.00005 -0.00028 -0.00033 -0.00024 0.00019 0.00014 0.00023 0.00064 0.00061 0.00060 0.00057 0.00070 0.00068 0.00037 0.00019 -0.00003 0.00000 0.00012 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00019 -0.00002 0.00002 0.00011 -0.00014 0.00018 -0.00008 -0.00004 0.00004 0.00002 -0.00003 0.00008 0.00000 0.00003 0.00005 0.00001 -0.00003 -0.00006 0.00004 -0.00021 -0.00011 0.00004 0.00014 0.00010 0.00030 -0.00012 -0.00018 -0.00001 0.00002 -0.00001 -0.00331 -0.00324 -0.00318 0.00018 -0.00016 -0.00123 -0.00126 -0.00117 0.00110 0.00078 -0.00004 0.00001 -0.00013 -0.00010 -0.00013 -0.00005 -0.00002 -0.00004 -0.00015 -0.00011 -0.00014 -0.00072 -0.00066 -0.00093 -0.00088 -0.00069 -0.00064 0.00046 -0.00041 -0.00011 -0.00020 0.00077 -0.00019 0.00005 0.00018 0.00005 0.00006 0.00008 0.00002 0.00000 0.00000 -0.00007 0.00003 0.00000 -0.00008 -0.00043 0.00005 -0.00002 0.00008 0.00027 0.00004 -0.00008 -0.00026 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00008 -0.00004 -0.00046 0.00008 0.00054 -0.00025 0.00013 0.00052 -0.00015 -0.00037 -0.00001 0.00014 -0.00014 -0.00542 -0.00576 -0.00570 -0.00012 -0.00010 -0.00217 -0.00209 -0.00220 0.00157 0.00159 0.00020 0.00022 -0.00022 -0.00024 -0.00017 -0.00033 -0.00035 -0.00029 0.00004 0.00002 0.00009 -0.00008 -0.00005 -0.00033 -0.00031 0.00001 0.00004 3.54523 3.50618 3.17897 2.84509 2.59512 2.64424 1.88174 2.35721 2.87889 2.09064 2.09066 2.08842 2.08371 2.08366 2.86469 2.08278 2.08321 1.72182 2.12662 1.91099 1.85206 1.88940 1.88933 1.95980 1.95962 1.91028 1.91206 1.93474 1.93492 1.89314 1.89320 1.89479 1.91137 1.90706 1.90554 1.93526 1.93611 1.86776 2.19687 1.98393 2.10238 2.14617 1.90480 2.23221 -3.11755 1.04274 -0.99457 0.00504 -3.13691 -3.13923 -1.03209 1.03706 -0.00222 3.13904 0.00026 -3.14104 -3.14042 -1.05176 1.05392 1.08177 -3.11276 -1.00708 -1.07961 1.00905 3.11473 -3.13479 0.00711 -1.02895 2.11295 1.04391 -2.09738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000034 0.009299 0.003468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250148e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 6 9 10 18 10 7 11 12 13 14 15 10 16 17 1.8758 1.8556 1.6823 1.5057 1.3729 1.3994 0.9957 1.2473 1.5234 1.1063 1.1063 1.1051 1.1027 1.1026 1.516 1.1021 1.1024 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 10 3 3 3 7 7 11 6 6 6 13 13 14 1 1 1 10 10 16 1 1 2 4 4 5 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 9 18 7 11 12 11 12 12 13 14 15 14 15 15 10 16 17 16 17 17 2 3 3 5 8 8 98.6575 121.8711 109.4888 106.1162 108.2498 108.2352 112.2857 112.283 109.4656 109.5527 110.8537 110.8643 108.4697 108.4736 108.5589 109.5156 109.2929 109.1749 110.8514 110.9451 107.0075 125.8421 113.6789 120.479 122.967 109.1287 127.9043 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 9 9 9 8 8 9 9 9 6 6 18 18 3 3 3 11 11 11 12 12 12 1 1 16 16 17 1 1 1 1 1 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 6 6 6 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 16 17 2 3 7 11 12 1 2 5 8 13 14 15 13 14 15 13 14 15 4 5 4 5 4 -178.3121 60.0749 -56.658 0.2956 -179.7261 -179.7402 -59.0149 59.5454 -0.2171 179.7625 0.0036 -179.9813 -179.9205 -60.2477 60.3952 61.9995 -178.3277 -57.6848 -61.8596 57.8132 178.4561 -179.6061 0.41 -58.9356 121.0804 59.8108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.18169999999992 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.008138 0.000000 2.752926 2.561163 0.000000 3.885965 5.802674 5.876866 0.000000 2.949989 5.747259 5.304341 2.272686 0.000000 3.075985 3.928142 1.437607 5.937523 5.040482 0.000000 4.581010 4.927215 2.403389 7.259058 6.440258 1.513916 0.000000 1.807655 3.733406 3.506283 2.381436 2.410371 3.707289 5.095113 0.000000 1.758442 1.675149 1.363981 5.053652 4.574533 2.438404 3.700710 2.715889 0.000000 2.706901 5.084951 4.874288 1.357080 1.224431 4.831893 6.224679 1.501731 4.078415 0.000000 2.995913 4.296455 2.079686 5.151682 4.397110 1.094289 2.139619 3.108312 2.749164 4.125053 0.000000 2.960734 4.289556 2.078376 6.140288 4.856070 1.095055 2.142402 3.978281 2.738315 4.900004 1.793634 0.000000 5.155235 5.920082 3.361532 7.587249 6.612331 2.161750 1.093571 5.589743 4.565240 6.535829 2.488275 2.491502 0.000000 5.018222 4.983763 2.658859 8.070711 7.165898 2.158034 1.094919 5.805925 3.961876 6.986902 3.055867 2.489558 1.780075 0.000000 5.036750 4.987921 2.659294 7.359308 6.867262 2.158046 1.094984 5.257684 3.967689 6.475550 2.486708 3.058147 1.780041 1.758715 0.000000 2.396328 3.396243 3.824535 2.473524 3.219690 4.353516 5.672105 1.094115 2.881229 2.127374 3.848116 4.749543 6.296438 6.321487 5.686665 0.000000 2.427479 4.090429 3.269929 2.859400 2.933822 3.224638 4.450133 1.092951 2.906136 2.122629 2.407074 3.699152 4.868787 5.293201 4.502000 1.786062 0.000000 4.599047 6.700649 6.738153 0.980953 2.397903 6.698395 8.022636 3.251592 5.915246 1.948693 5.890366 6.809560 8.267375 8.849326 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97762 1.00741 1.09020 0.81608 1.79085 1.81160 1.79465 0.21165 0.20797 0.21155 0.60885 0.88030 0.65261 0.31373 0.80209 0.47609 0.74106 1.22733 0.97778 1.00919 1.07338 0.88963 1.80805 1.79204 1.79564 0.20995 0.21253 0.21250 0.81596 0.60973 0.64535 0.87187 0.31802 0.67052 1.13237 0.85929 0.95648 0.85270 1.17171 1.02631 1.23901 0.31234 0.12195 0.41347 1.13229 0.85944 0.95336 0.86399 1.01378 1.25170 1.21125 0.20034 0.48024 0.42426 1.13251 0.85918 0.97793 0.84012 1.30020 1.02404 1.06709 0.43293 0.31825 0.25419 1.17434 0.81422 0.75179 0.57803 0.95120 0.69077 0.97659 0.10818 0.00206 0.18453 1.17418 0.81434 0.72693 0.67684 0.88346 0.92157 0.93506 0.13955 0.18778 0.21648 1.17417 0.81417 0.72150 0.79054 0.86409 0.97471 0.88537 0.12144 0.27672 0.12658 1.17457 0.81394 0.78502 0.62091 0.83080 0.91208 0.77636 0.21948 0.15935 0.25947 1.17457 0.81405 0.81098 0.16525 0.87656 0.77594 0.81590 0.08951 0.13131 0.10091 0.52120 0.26521 0.51637 0.24165 0.51065 0.27129 0.51126 0.24949 0.51173 0.25455 0.50422 0.17504 0.50752 0.20260 0.47464 0.13353 1.2501 3.7822 1.9211 4.4225 -64.1374 -78.9914 -76.9389 -9.1458 6.7090 3.1573 9.2185 -5.6355 -3.5830 -9.1458 6.7090 3.1573 111.8722 76.9801 12.6165 12.0058 42.7170 13.3520 1.2275 17.9479 8.6391 6.3109 -1754.8896 -970.8910 -257.3997 -67.1013 86.0108 -76.0497 -9.1876 5.4002 -3.2751 -531.0345 -433.3115 -203.0829 35.2059 15.8217 -19.4537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.18169999999992 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.151072 0.000000 2.715565 2.656661 0.000000 4.039180 5.275844 6.484356 0.000000 3.012654 5.549204 5.727219 2.326695 0.000000 2.943340 4.070894 1.505664 6.980643 5.722801 0.000000 4.458071 5.049240 2.421001 8.488350 7.232142 1.523415 0.000000 1.875809 3.161374 4.112821 2.376282 2.485384 4.725275 6.200787 0.000000 1.855611 1.682298 1.372872 5.203589 4.750664 2.516879 3.735590 2.830169 0.000000 2.777902 4.676295 5.384828 1.399369 1.247285 5.708211 7.228945 1.515966 4.210822 0.000000 2.792922 4.390788 2.129357 6.720511 5.313878 1.106290 2.196113 4.586968 2.800509 5.413708 0.000000 2.796670 4.395151 2.129167 6.730342 5.343025 1.106289 2.196079 4.588731 2.803757 5.429353 1.806500 0.000000 5.018483 6.051769 3.395792 9.044017 7.551692 2.160790 1.105135 6.852141 4.623698 7.720510 2.545682 2.544741 0.000000 4.918579 5.109112 2.668677 8.877719 7.758671 2.175452 1.102653 6.561189 3.985063 7.670594 3.110106 2.537740 1.791442 0.000000 4.916816 5.106930 2.670073 8.870797 7.738774 2.175567 1.102627 6.560587 3.983903 7.659931 2.537141 3.110176 1.791466 1.790410 0.000000 2.469720 2.964725 4.287323 2.646766 3.198292 5.065627 6.474974 1.102144 2.981638 2.168482 5.154721 4.829914 7.195488 6.655965 6.893968 0.000000 2.468261 2.905120 4.260856 2.655043 3.195256 5.054052 6.459222 1.102387 2.947214 2.169843 4.829329 5.145809 7.186867 6.870093 6.639299 1.772212 0.000000 4.746077 6.250014 7.310585 0.995745 2.412697 7.677586 9.198562 3.253758 6.075436 1.969642 7.353687 7.369563 9.675282 9.626787 9.615056 3.566615 3.573127 0.000000 1.6289511 0.4637822 0.3635399 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3174 LenP2D= 10167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.31D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1216.19258465741 -1216.22787252789 -0.035287870482 -1216.26508459122 -0.037212063331 -1215.99691523676 0.268169354463 -1216.40068209724 -0.403766860482 -1216.41519256540 -0.014510468163 -1216.41720294768 -0.002010382275 -1216.41743866212 -0.000235714442 -1216.41747401582 -0.000035353696 -1216.41748242745 -0.000008411636 -1216.41748414669 -0.000001719237 -1216.41744585727 0.000038289419 -1216.41744606938 -0.000000212108 -1216.41744587469 0.000000194686 -1216.41744612635 -0.000000251660 -1216.41744613671 -0.000000010359 -1216.41744613807 -0.000000001355 -1216.41744613833 -0.000000000262 -1216.41744613836 -0.000000000025 -1216.41744613835 0.000000000008 -1216.41744614 20 1.213241037475e+03 -4.278548702211e+03 1.148269614432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91842214e-01 1.48803458e+00 7.55837469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010774002 0.016159650 -0.048437145 0.002426250 -0.013696916 -0.000012938 -0.006701242 -0.004400704 0.003236892 0.005067396 -0.013880097 0.025618718 0.010502331 0.021411285 -0.034076216 -0.001482929 0.028635686 -0.006146185 -0.006634292 -0.007510928 0.004646408 0.012571134 -0.005907125 0.026141964 -0.027934273 -0.033392203 0.021963181 -0.015215036 -0.004139040 0.003806431 0.008950271 0.003009343 0.000956063 0.005442443 0.001146858 -0.006092066 0.001449692 0.006015178 -0.001569181 -0.004706788 -0.000740536 -0.003967658 -0.000621522 0.000679907 0.006364981 -0.001076892 -0.002877454 0.005958542 -0.002469482 0.004320806 0.005925007 0.009658936 0.005166289 -0.004316800 0.048437145 0.014022139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.44990308333 -1216.44996274069 -0.000059657362 -1216.44996117192 0.000001568770 -1216.44996343197 -0.000002260054 -1216.45002947246 -0.000066040490 -1216.45002914021 0.000000332258 -1216.45002952805 -0.000000387844 -1216.45002958952 -0.000000061472 -1216.45002963651 -0.000000046989 -1216.45002963700 -0.000000000484 -1216.45002963706 -0.000000000069 -1216.45002963708 -0.000000000011 -1216.45002963709 -0.000000000013 -1216.45002964 13 1.212494767381e+03 -4.245618003666e+03 1.132361560233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126501 -88.059919 -18.830681 -18.830365 -18.789610 -10.064415 -10.031341 -9.978294 -9.962782 -9.908204 -7.727341 -7.662038 -5.750364 -5.745215 -5.737280 -5.685306 -5.678967 -5.672598 -1.038466 -1.005794 -0.959677 -0.774843 -0.736011 -0.692888 -0.660246 -0.591245 -0.572108 -0.518676 -0.477970 -0.453727 -0.448214 -0.439415 -0.429928 -0.400548 -0.379407 -0.365249 -0.363837 -0.357091 -0.354046 -0.333997 -0.325521 -0.296523 -0.292121 -0.257261 -0.252962 -0.219876 -0.199480 -0.083358 -0.071574 -0.034959 -0.009620 0.023878 0.036660 0.081239 0.093049 0.105837 0.122310 0.139581 0.146920 0.148579 0.168335 0.169734 0.172998 0.173996 0.193232 0.219684 0.244844 0.251060 0.263385 0.267528 0.272724 0.286526 0.295048 0.324306 0.335042 0.352293 0.372801 0.373665 0.427078 0.451817 0.470053 0.494342 0.542633 0.562843 0.570617 0.581381 0.596459 0.608733 0.629206 0.645435 0.689305 0.735675 0.755953 0.758894 0.779377 0.780776 0.815065 0.854282 0.872638 0.894222 0.915869 0.929917 1.003052 1.026477 1.041659 1.063479 1.071710 1.086742 1.170454 1.235221 1.259660 1.540179 1.616582 1.681204 5.099395 5.119203 5.122577 5.171333 5.180255 5.287278 7.307436 7.415159 22.344610 22.374672 22.470615 22.571905 22.606208 41.426179 41.474035 41.498966 191.539079 191.658471 121.096155 121.096043 29.115721 29.116192 29.117166 15.957974 15.958880 15.959491 15.954685 15.956257 18.392861 18.390977 17.452694 17.461276 17.472566 17.449904 17.462508 17.469745 2.513836 2.564428 2.854353 1.885072 1.678977 1.868978 2.177025 1.707603 1.922557 1.871482 1.548148 1.112815 1.158626 1.957933 2.338277 1.794952 1.526838 1.461097 1.265141 2.162312 1.786808 2.069664 1.196586 2.404770 2.200357 2.426633 2.027702 1.930520 1.952802 2.093296 2.297913 2.066141 2.713783 2.352510 1.768806 1.084224 1.408902 1.222881 2.436156 2.098824 1.218095 1.268626 1.688711 1.421274 1.314476 1.283545 1.912276 1.740400 1.036131 1.230991 1.463673 1.447789 1.504158 1.906480 1.150491 2.058642 2.192788 1.831206 1.455965 2.157639 2.550887 2.254717 3.294257 2.913423 2.832561 2.716768 2.435252 2.679685 2.619086 2.560803 2.721444 2.343573 2.529566 2.845496 2.598050 2.698721 2.709878 2.877677 2.946274 2.993710 2.831628 3.065021 3.076638 3.019067 2.761028 2.752511 2.499492 2.591824 2.587680 2.592202 3.014070 2.671198 2.768661 4.862209 5.142079 5.223575 13.836467 13.854778 13.879572 13.869698 13.919548 13.872610 29.698726 29.733788 57.400207 57.396915 57.403802 57.387039 57.383300 105.854619 105.847007 105.843670 495.084161 495.203004 1.212494767381D+03 PT1143.600S Tue May 2 23:19:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O C C C C C H H H H H H H H 0.378362 0.119474 -0.085612 -0.390657 -0.206426 -0.231710 -0.676192 -0.749290 -0.551998 0.245014 0.213583 0.241980 0.218059 0.239256 0.233714 0.320733 0.289886 0.391824 0.00000 -10.06441 -10.03134 -9.97829 -9.96278 -9.90820 -7.72734 -7.66204 -5.75036 -5.74522 -5.73728 -5.68531 -5.67897 -5.67260 -1.03847 -1.00579 -0.95968 -0.77484 -0.73601 -0.69289 -0.66025 -0.59125 -0.57211 -0.51868 -0.47797 -0.45373 -0.44821 -0.43942 -0.42993 -0.40055 -0.37941 -0.36525 -0.36384 -0.35709 -0.35405 -0.33400 -0.32552 -0.29652 -0.29212 -0.25726 -0.25296 -0.21988 -0.19948 -0.08336 -0.07157 -0.03496 -0.00962 0.02388 0.03666 0.08124 0.09305 0.10584 0.12231 0.13958 0.14692 0.14858 0.16834 0.16973 0.17300 0.17400 0.19323 0.21968 0.24484 0.25106 0.26339 0.26753 0.27272 0.28653 0.29505 0.32431 0.33504 0.35229 0.37280 0.37367 0.42708 0.45182 0.47005 0.49434 0.54263 0.56284 0.57062 0.58138 0.59646 0.60873 0.62921 0.64544 0.68931 0.73567 0.75595 0.75889 0.77938 0.78078 0.81507 0.85428 0.87264 0.89422 0.91587 0.92992 1.00305 1.02648 1.04166 1.06348 1.07171 1.08674 1.17045 1.23522 1.25966 1.54018 1.61658 1.68120 5.09939 5.11920 5.12258 5.17133 5.18025 5.28728 7.30744 7.41516 22.34461 22.37467 22.47061 22.57190 22.60621 41.42618 41.47403 41.49897 191.53908 191.65847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12650 -88.05992 -18.83068 -18.83037 -18.78961 -10.06441 -10.03134 -9.97829 -9.96278 -9.90820 -7.72734 -7.66204 -5.75036 -5.74522 -5.73728 -5.68531 -5.67897 -5.67260 -1.03847 -1.00579 -0.95968 -0.77484 -0.73601 -0.69289 -0.66025 -0.59125 -0.57211 -0.51868 -0.47797 -0.45373 -0.44821 -0.43942 -0.42993 -0.40055 -0.37941 -0.36525 -0.36384 -0.35709 -0.35405 -0.33400 -0.32552 -0.29652 -0.29212 -0.25726 -0.25296 -0.21988 -0.19948 -0.08336 -0.07157 -0.03496 -0.00962 0.02388 0.03666 0.08124 0.09305 0.10584 0.12231 0.13958 0.14692 0.14858 0.16834 0.16973 0.17300 0.17400 0.19323 0.21968 0.24484 0.25106 0.26339 0.26753 0.27272 0.28653 0.29505 0.32431 0.33504 0.35229 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0.08306 -0.34054 -0.28519 0.00994 -0.24809 -0.50356 0.26060 -0.40238 0.18829 -0.25347 -0.10244 0.00550 0.00618 -0.00255 0.06887 0.25940 0.07427 0.00065 0.27582 -0.25233 -0.82487 -0.04082 -0.13094 0.06280 -0.22276 0.10030 0.17116 -0.19436 0.01613 0.26391 0.00264 0.17309 0.09437 -0.00743 -0.08332 -0.26123 -0.98836 0.27589 -0.07643 0.05202 0.25467 1.00268 0.48472 0.73250 -1.06493 -0.83146 -0.25217 0.19814 -0.39969 0.03446 0.01422 -0.16857 0.01476 0.40120 0.42346 -0.54387 0.20408 -0.20020 0.17879 0.00007 0.00157 -0.01132 -0.02313 0.01907 -0.10598 -0.08585 -0.01651 0.00261 -0.01073 -0.01324 -0.08438 0.00385 -0.01065 0.00173 0.00708 -0.01753 -0.00219 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22727 0.97855 1.00748 1.09440 0.84261 1.78868 1.79805 1.80720 0.21212 0.21080 0.20968 0.57641 0.69645 0.80897 0.35037 0.56918 0.84229 0.74106 1.22734 0.97773 1.00914 1.07202 0.88755 1.80897 1.79050 1.79622 0.20924 0.21304 0.21238 0.83394 0.58661 0.65384 0.89385 0.34267 0.66932 1.13243 0.85924 0.95738 0.88106 1.10573 1.07386 1.22715 0.27637 0.22916 0.40669 1.13238 0.85937 0.95566 0.88853 0.99257 1.19513 1.25535 0.20408 0.42540 0.49889 1.13257 0.85913 0.98106 0.85109 1.30432 1.04937 1.01478 0.44285 0.23419 0.34689 1.17446 0.81420 0.75195 0.62356 0.93763 0.70450 0.92882 0.08177 0.06693 0.16738 1.17421 0.81434 0.72599 0.69045 0.85194 0.93049 0.94150 0.10826 0.20426 0.22790 1.17426 0.81415 0.72224 0.80151 0.80208 0.90219 0.97322 0.08508 0.16862 0.26479 1.17473 0.81403 0.79433 0.59018 0.78502 0.89481 0.77774 0.15873 0.11205 0.25580 1.17468 0.81400 0.80999 0.21540 0.85877 0.82676 0.73700 0.08322 0.08996 0.15177 0.51181 0.24899 0.51181 0.24908 0.50604 0.27928 0.50760 0.25337 0.50762 0.25333 0.49719 0.17884 0.49636 0.17884 0.47065 0.14184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O C C C C C H H H H H H H H 0.238356 0.074593 -0.149096 -0.407354 -0.216239 -0.251199 -0.669334 -0.708142 -0.357399 0.238458 0.239202 0.239109 0.214682 0.239031 0.239049 0.323969 0.324804 0.387509 0.00000 2.05517953e-01 8.06127245e-01 -3.93111105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5224 2.0490 -0.9992 2.3387 -59.3686 -78.5952 -75.4293 -13.2251 4.8836 4.2356 11.7625 -7.4642 -4.2983 -13.2251 4.8836 4.2356 70.6366 -6.5436 -83.7735 -20.5707 12.0504 -33.5831 5.1869 -1.7264 -31.3391 3.6308 -2090.5961 -750.1841 -281.2122 50.9548 64.9324 96.1687 131.7717 49.4548 130.0304 -608.7623 -500.6187 -176.0026 73.5726 23.7411 38.9627 0 -1216.4500296 4.596E-9 6.343E-5 8.7450958,-5.5494507,-3.1956451,-9.8325208,3.630811,3.149078 C01 [X(C5H8O3S2)] 0.205518 0.8061272 -0.3931111 @ -0.000126665 0.000060098 -0.000007621 -0.000047047 0.000006521 0.000001691 -0.000222652 0.000103372 0.000045197 -0.000023768 0.000015088 -0.000006197 0.000006907 0.000053412 -0.000023656 0.000032793 -0.000042086 -0.000008605 -0.000005844 -0.000007441 -0.000010574 0.000146339 -0.000053633 0.000004185 0.000283304 -0.000089062 -0.000017269 -0.000024417 -0.000094993 0.000026270 0.000003719 0.000005458 -0.000003665 0.000007469 0.000014447 -0.000009057 -0.000000787 0.000002518 0.000001216 -0.000001574 0.000001248 0.000001542 0.000001155 0.000006133 0.000003044 -0.000037161 0.000004249 -0.000005704 -0.000002613 0.000016369 0.000011496 0.000010842 -0.000001699 -0.000002293 172.18169999999992 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000033055 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8O3S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.18169999999992 0 1 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8095.inp" -scrdir="/scratch/" chk=000033055-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000061 0.066233 0.021171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.807855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.3116340866 132 296 132 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.18169999999992 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.151072 0.000000 2.715565 2.656661 0.000000 4.039180 5.275844 6.484356 0.000000 3.012653 5.549204 5.727219 2.326695 0.000000 2.943340 4.070894 1.505664 6.980644 5.722800 0.000000 4.458071 5.049240 2.421001 8.488350 7.232142 1.523414 0.000000 1.875809 3.161374 4.112821 2.376283 2.485384 4.725275 6.200786 0.000000 1.855611 1.682298 1.372872 5.203590 4.750664 2.516879 3.735590 2.830169 0.000000 2.777901 4.676294 5.384828 1.399370 1.247285 5.708210 7.228944 1.515966 4.210822 0.000000 2.792922 4.390789 2.129357 6.720511 5.313878 1.106289 2.196113 4.586968 2.800510 5.413707 0.000000 2.796670 4.395151 2.129167 6.730341 5.343025 1.106289 2.196079 4.588730 2.803756 5.429352 1.806500 0.000000 5.018483 6.051769 3.395792 9.044017 7.551692 2.160790 1.105135 6.852141 4.623698 7.720509 2.545682 2.544741 0.000000 4.918579 5.109112 2.668677 8.877719 7.758671 2.175452 1.102653 6.561189 3.985063 7.670593 3.110106 2.537740 1.791442 0.000000 4.916816 5.106930 2.670073 8.870797 7.738774 2.175566 1.102627 6.560586 3.983903 7.659930 2.537141 3.110176 1.791466 1.790410 0.000000 2.469720 2.964726 4.287323 2.646766 3.198291 5.065627 6.474974 1.102143 2.981638 2.168481 5.154721 4.829914 7.195488 6.655965 6.893968 0.000000 2.468261 2.905121 4.260856 2.655044 3.195256 5.054052 6.459222 1.102387 2.947214 2.169843 4.829329 5.145808 7.186867 6.870092 6.639299 1.772212 0.000000 4.746077 6.250014 7.310585 0.995745 2.412696 7.677586 9.198562 3.253759 6.075436 1.969642 7.353687 7.369562 9.675282 9.626787 9.615056 3.566614 3.573127 0.000000 C5H8O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.18169999999992 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:18SS1OOO1CCCC3C3HHHHHHHH/rB:;;;;s3;s6;s1;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 1.6289510 0.4637822 0.3635399 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= 3570 NPrTT= 17252 LenC2= 3174 LenP2D= 10167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.31D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1216.21861566662 -1216.13500195245 0.083613714162 -1216.37195110625 -0.236949153799 -1216.23856983616 0.133381270094 -1216.42604325712 -0.187473420960 -1216.44770304146 -0.021659784341 -1216.44962601139 -0.001922969931 -1216.44985324553 -0.000227234137 -1216.44989230833 -0.000039062801 -1216.44989499987 -0.000002691543 -1216.45002246386 -0.000127463989 -1216.45002253303 -0.000000069169 -1216.45002245735 0.000000075682 -1216.45002261742 -0.000000160069 -1216.45002263231 -0.000000014894 -1216.45002263334 -0.000000001027 -1216.45002263339 -0.000000000052 -1216.45002263340 -0.000000000005 -1216.45002263340 -0.000000000005 -1216.45002263 19 1.212494780370e+03 -4.245618069259e+03 1.132361632169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.01D-15 1.75D-09 XBig12= 3.40D+02 1.35D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.01D-15 1.75D-09 XBig12= 1.57D+02 2.90D+00. 54 vectors produced by pass 2 Test12= 7.01D-15 1.75D-09 XBig12= 1.58D+00 2.21D-01. 54 vectors produced by pass 3 Test12= 7.01D-15 1.75D-09 XBig12= 2.99D-03 8.94D-03. 39 vectors produced by pass 4 Test12= 7.01D-15 1.75D-09 XBig12= 7.39D-07 1.31D-04. 9 vectors produced by pass 5 Test12= 7.01D-15 1.75D-09 XBig12= 1.22D-10 1.69D-06. 2 vectors produced by pass 6 Test12= 7.01D-15 1.75D-09 XBig12= 2.54D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 266 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.924 6.484 119.301 0.171 -0.080 51.396 197.199 18.593 301.326 0.476 -0.361 78.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.200S Tue May 2 23:21:09 2017 -88.12650 -88.05992 -18.83068 -18.83037 -18.78961 -10.06441 -10.03134 -9.97829 -9.96278 -9.90820 -7.72734 -7.66204 -5.75037 -5.74522 -5.73728 -5.68530 -5.67896 -5.67260 -1.03847 -1.00579 -0.95968 -0.77484 -0.73601 -0.69289 -0.66024 -0.59124 -0.57211 -0.51868 -0.47797 -0.45373 -0.44821 -0.43941 -0.42993 -0.40055 -0.37941 -0.36525 -0.36383 -0.35709 -0.35404 -0.33400 -0.32552 -0.29652 -0.29212 -0.25726 -0.25296 -0.21987 -0.19948 -0.08336 -0.07157 -0.03496 -0.00962 0.02388 0.03666 0.08124 0.09305 0.10584 0.12231 0.13959 0.14692 0.14859 0.16834 0.16974 0.17300 0.17400 0.19323 0.21968 0.24484 0.25107 0.26339 0.26753 0.27273 0.28654 0.29506 0.32429 0.33504 0.35230 0.37280 0.37367 0.42708 0.45181 0.47006 0.49434 0.54259 0.56284 0.57060 0.58136 0.59648 0.60882 0.62921 0.64549 0.68929 0.73571 0.75595 0.75891 0.77938 0.78077 0.81508 0.85429 0.87263 0.89423 0.91589 0.92991 1.00304 1.02647 1.04166 1.06348 1.07171 1.08674 1.17044 1.23522 1.25967 1.54016 1.61657 1.68121 5.09937 5.11919 5.12256 5.17136 5.18025 5.28727 7.30743 7.41517 22.34461 22.37467 22.47061 22.57190 22.60621 41.42618 41.47404 41.49897 191.53908 191.65847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O C C C C C H H H H H H H H 0.238424 0.074591 -0.149045 -0.407352 -0.216247 -0.251283 -0.669300 -0.708162 -0.357461 0.238457 0.239226 0.239124 0.214673 0.239023 0.239041 0.323976 0.324802 0.387512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O O O C C C C C 0.238424 0.074591 -0.149045 -0.019839 -0.216247 0.227067 0.023437 -0.059384 -0.357461 0.238457 0.00000 1.04958879e-01 -9.13849072e-01 2.45210110e-02 1.31924152e+02 6.48447838e+00 1.19301348e+02 1.71209078e-01 -7.96272322e-02 5.13958468e+01 -6.1348 -5.6754 -0.0023 -0.0019 0.0025 4.8377 23.1019 32.5621 68.0634 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 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 22.9974 32.5092 68.0582 82.0479 92.9405 123.4706 158.4575 196.8239 236.4438 264.5108 351.6496 396.0902 435.5806 498.1631 505.7162 543.4313 566.6374 627.9264 753.3218 805.6141 815.0571 872.7996 900.7836 964.2172 1005.8259 1049.9902 1118.1289 1118.3585 1142.3294 1177.0573 1229.6869 1255.0782 1326.2908 1357.0355 1402.4794 1405.5948 1459.9400 1466.7858 1483.4188 1671.1046 2992.4662 3002.0580 3041.8077 3060.1487 3098.7256 3105.6098 3115.5201 3520.0770 11.2059 5.2670 2.4633 5.9021 2.2029 4.0561 5.6592 10.3169 1.2103 4.7392 8.5484 6.4626 9.6463 1.7591 12.1013 6.9471 5.0326 1.3706 6.9405 4.3999 1.0929 4.8964 1.8399 9.7969 2.1284 2.2245 1.4556 2.2617 1.1209 6.4853 1.3516 1.1587 2.2132 1.3533 1.2411 1.0813 1.0389 1.0776 1.0565 8.9425 1.0545 1.0376 1.0585 1.1084 1.0986 1.1036 1.1023 1.0642 0.0035 0.0033 0.0067 0.0234 0.0112 0.0364 0.0837 0.2355 0.0399 0.1954 0.6228 0.5974 1.0783 0.2572 1.8235 1.2088 0.9520 0.3184 2.3206 1.6825 0.4278 2.1976 0.8796 5.3665 1.2687 1.4450 1.0722 1.6667 0.8618 5.2939 1.2042 1.0753 2.2938 1.4683 1.4383 1.2587 1.3046 1.3660 1.3698 14.7135 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