Gaussian 09 GINC-KIMIK2033 CBGUSER 000211637 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.2311999999999 0 1 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10728.inp" -scrdir="/scratch/" chk=000211637.chk nprocshared=4 mem=7GB #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 000211637 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 8 11 11 7 27 12 14 14 7 11 13 8 10 9 16 12 17 18 19 20 21 22 23 24 25 26 15 28 29 30 1.8285 1.7838 1.6293 1.4233 0.9836 1.4563 1.382 1.2079 1.5064 1.3593 1.4813 1.5535 1.5216 1.5174 1.1197 1.5287 1.1101 1.118 1.1009 1.1008 1.0969 1.1064 1.1047 1.1038 1.1083 1.1039 1.4869 1.1022 1.1025 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 7 12 7 7 11 3 3 3 6 6 8 1 1 1 7 7 9 8 8 8 12 12 17 7 7 7 19 19 20 1 1 2 4 4 4 9 9 22 6 6 6 24 24 25 4 4 5 14 14 14 28 28 29 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 27 14 11 13 13 6 8 10 8 10 10 7 9 16 9 16 16 12 17 18 17 18 18 19 20 21 20 21 21 2 6 6 9 22 23 22 23 23 24 25 26 25 26 26 5 15 15 28 29 30 29 30 30 95.1953 112.7131 118.0689 119.2279 118.5935 121.994 106.7384 112.5589 104.3891 107.5468 112.6511 112.8583 106.5436 109.8966 107.585 113.3458 109.0881 110.1679 111.9083 111.965 109.1898 109.6803 109.1224 104.6949 111.3147 110.8576 112.2833 105.8974 107.9388 108.2782 122.4112 109.4948 128.092 108.9382 101.278 108.9238 113.4246 112.7771 110.7923 110.1689 111.1491 110.3746 107.8847 109.4974 107.6922 121.607 108.7583 129.6347 110.7454 112.5621 110.8242 107.6897 107.0135 107.7757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 11 8 8 27 27 27 14 14 14 12 12 11 11 11 13 13 13 7 7 13 13 7 7 7 11 11 11 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 8 8 8 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 4 4 4 5 5 5 1 1 1 1 1 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 11 11 7 7 7 12 12 12 14 14 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 9 16 2 6 6 8 10 9 22 23 5 15 3 8 10 3 8 10 1 2 1 2 24 25 26 24 25 26 1 9 16 1 9 16 1 9 16 19 20 21 19 20 21 19 20 21 12 17 18 12 17 18 12 17 18 4 22 23 4 22 23 4 22 23 28 29 30 28 29 30 12.1084 135.2796 -104.7641 174.1748 -6.3007 57.5766 -60.1882 177.0711 -78.8332 161.3655 44.5562 0.8626 -179.0774 -109.7813 11.233 136.2215 65.3813 -173.6044 -48.6159 -2.0849 177.405 -177.0763 2.4136 -28.4882 -148.0187 92.5571 146.5338 27.0033 -92.4209 103.0143 -17.9755 -141.1181 -14.2721 -135.2619 101.5955 -139.1361 99.8741 -23.2685 -44.0384 73.5626 -165.1823 71.3811 -171.0179 -49.7628 -166.5835 -48.9825 72.2726 71.8385 -51.7755 -167.2423 -169.0811 67.3049 -48.1619 -46.5351 -170.1491 74.3841 175.1715 -72.8665 54.111 -59.9382 52.0237 179.0013 54.2133 166.1752 -66.8472 120.0524 -0.5605 -121.3395 -59.8813 179.5059 58.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7274 LenP2D= 23048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.01D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00265 0.00360 0.00505 0.00603 0.00775 0.00955 0.00963 0.01288 0.01389 0.02011 0.03638 0.03727 0.04110 0.04196 0.04714 0.04800 0.05024 0.05328 0.05575 0.05656 0.05826 0.06086 0.07320 0.07381 0.07560 0.07675 0.07716 0.08178 0.08834 0.11590 0.12069 0.12488 0.13765 0.15482 0.15655 0.15750 0.15847 0.15993 0.16005 0.16027 0.16051 0.16250 0.16495 0.16769 0.18928 0.21677 0.22231 0.22550 0.22770 0.24492 0.24872 0.25049 0.25788 0.26508 0.27464 0.28483 0.29354 0.29803 0.30771 0.31628 0.31686 0.32366 0.32626 0.32808 0.33030 0.33172 0.33246 0.33413 0.33447 0.33475 0.33564 0.33634 0.33868 0.33979 0.34139 0.34877 0.39278 0.41892 0.43268 0.49275 0.50600 0.51707 0.96664 RFO step: Lambda=-2.86580646D-08. 1 2 3 0.00146648 0.00000181 0.00000000 0.00000172 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.61547 3.49005 3.19707 2.78012 1.88057 2.81586 2.65146 2.36742 2.82891 2.61405 2.78668 2.94268 2.89427 2.89739 2.08780 2.90497 2.08609 2.09013 2.08184 2.08203 2.08388 2.08292 2.08919 2.08757 2.08229 2.08547 2.85714 2.08595 2.07691 2.08602 1.58123 1.89082 2.02491 2.05377 2.07581 2.12027 1.90925 1.95917 1.83446 1.84428 1.96372 1.95512 1.81889 1.96104 1.84832 2.00060 1.89187 1.93352 1.94968 1.92991 1.89512 1.91829 1.89354 1.87525 1.92566 1.91141 1.93623 1.87814 1.91023 1.90107 2.12695 1.91661 2.23949 1.92504 1.81336 1.90118 1.95705 1.93804 1.92478 1.91710 1.88462 1.93185 1.91153 1.91259 1.90585 2.14419 1.93628 2.20270 1.90772 1.94333 1.90971 1.91529 1.87028 1.91603 0.47038 2.64647 -1.52361 2.96220 -0.19608 1.08448 -0.95689 -3.08635 -1.44625 2.73643 0.68497 0.00168 -3.13505 -1.57605 0.53657 2.67518 1.29525 -2.87531 -0.73670 -0.16753 2.95599 -3.03156 0.09196 -0.82802 -2.91161 1.28630 2.03261 -0.05099 -2.13626 1.46666 -0.68389 -2.85367 -0.61322 -2.76376 1.34965 -2.75731 1.37532 -0.79445 -0.91630 1.14790 -3.03625 1.15991 -3.05906 -0.96004 -3.04840 -0.98419 1.11484 1.11154 -1.03084 -3.08416 -3.09946 1.04135 -1.01198 -0.95192 -3.09430 1.13556 3.13003 -1.14133 1.02070 -1.00416 1.00766 -3.11349 1.04161 3.05344 -1.06772 2.12119 0.00228 -2.11890 -1.01535 -3.13426 1.02775 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00002 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0.00000 0.00025 0.00019 0.00015 0.00007 -0.00007 0.00006 0.00001 0.00005 0.00008 0.00003 0.00007 -0.00029 0.00006 -0.00029 0.00006 -0.00129 -0.00127 -0.00140 -0.00128 -0.00126 -0.00139 0.00033 0.00040 0.00044 0.00027 0.00034 0.00038 0.00021 0.00028 0.00033 0.00030 0.00032 0.00034 0.00037 0.00039 0.00040 0.00046 0.00048 0.00049 0.00039 0.00037 0.00038 0.00036 0.00033 0.00035 0.00032 0.00029 0.00031 0.00002 0.00003 0.00011 -0.00002 -0.00001 0.00008 -0.00002 -0.00001 0.00008 0.00092 0.00087 0.00093 0.00077 0.00072 0.00079 -0.00005 -0.00010 -0.00003 0.00012 -0.00001 0.00005 -0.00007 -0.00001 -0.00012 0.00005 0.00010 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00005 0.00002 0.00003 0.00002 -0.00007 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00005 -0.00005 0.00004 -0.00005 0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00004 0.00011 -0.00003 0.00000 0.00002 -0.00008 0.00007 0.00005 -0.00011 -0.00011 0.00012 0.00004 0.00001 0.00003 -0.00013 0.00011 0.00003 -0.00002 -0.00002 -0.00006 -0.00001 0.00011 0.00002 0.00002 -0.00008 -0.00007 0.00001 -0.00001 0.00007 0.00001 0.00000 -0.00005 0.00002 0.00003 0.00004 -0.00010 -0.00006 0.00007 -0.00002 0.00007 0.00004 -0.00006 -0.00011 0.00003 -0.00006 0.00018 0.00002 -0.00002 0.00000 0.00006 0.00004 0.00002 0.00009 -0.00002 -0.00019 -0.00049 -0.00050 -0.00053 0.00027 0.00037 -0.00014 -0.00025 -0.00013 -0.00011 -0.00015 -0.00015 -0.00036 -0.00057 -0.00014 -0.00018 -0.00005 -0.00007 -0.00011 0.00002 -0.00019 -0.00008 -0.00024 -0.00013 -0.00176 -0.00178 -0.00189 -0.00169 -0.00171 -0.00182 0.00051 0.00063 0.00064 0.00044 0.00056 0.00057 0.00030 0.00042 0.00044 0.00096 0.00101 0.00100 0.00098 0.00102 0.00102 0.00117 0.00121 0.00121 0.00118 0.00120 0.00124 0.00114 0.00117 0.00121 0.00113 0.00116 0.00119 0.00034 0.00028 0.00041 0.00030 0.00023 0.00036 0.00023 0.00017 0.00030 0.00295 0.00277 0.00297 0.00273 0.00254 0.00275 3.61528 3.48982 3.19707 2.78024 1.88054 2.81594 2.65135 2.36738 2.82861 2.61403 2.78680 2.94275 2.89430 2.89742 2.08783 2.90497 2.08608 2.09013 2.08185 2.08201 2.08388 2.08291 2.08919 2.08759 2.08228 2.08544 2.85712 2.08592 2.07692 2.08606 1.58134 1.89079 2.02491 2.05379 2.07573 2.12034 1.90930 1.95906 1.83435 1.84440 1.96376 1.95513 1.81892 1.96092 1.84843 2.00064 1.89185 1.93350 1.94962 1.92990 1.89524 1.91831 1.89356 1.87518 1.92559 1.91142 1.93622 1.87821 1.91024 1.90107 2.12690 1.91663 2.23952 1.92507 1.81326 1.90112 1.95711 1.93802 1.92485 1.91713 1.88456 1.93174 1.91155 1.91253 1.90602 2.14420 1.93626 2.20271 1.90778 1.94337 1.90973 1.91539 1.87026 1.91584 0.46989 2.64596 -1.52414 2.96247 -0.19572 1.08434 -0.95714 -3.08648 -1.44636 2.73628 0.68482 0.00133 -3.13562 -1.57619 0.53639 2.67512 1.29518 -2.87542 -0.73669 -0.16773 2.95591 -3.03180 0.09183 -0.82978 -2.91339 1.28441 2.03091 -0.05270 -2.13808 1.46716 -0.68326 -2.85302 -0.61278 -2.76321 1.35022 -2.75701 1.37574 -0.79402 -0.91534 1.14892 -3.03525 1.16089 -3.05804 -0.95902 -3.04723 -0.98298 1.11605 1.11272 -1.02963 -3.08293 -3.09831 1.04252 -1.01077 -0.95079 -3.09314 1.13675 3.13037 -1.14105 1.02111 -1.00386 1.00790 -3.11312 1.04184 3.05360 -1.06742 2.12414 0.00504 -2.11593 -1.01262 -3.13171 1.03050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.008164 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564686e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 8 11 11 7 27 12 14 14 7 11 13 8 10 9 16 12 17 18 19 20 21 22 23 24 25 26 15 28 29 30 1.9132 1.8469 1.6918 1.4712 0.9952 1.4901 1.4031 1.2528 1.497 1.3833 1.4746 1.5572 1.5316 1.5332 1.1048 1.5372 1.1039 1.106 1.1017 1.1018 1.1027 1.1022 1.1056 1.1047 1.1019 1.1036 1.5119 1.1038 1.0991 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 7 12 7 7 11 3 3 3 6 6 8 1 1 1 7 7 9 8 8 8 12 12 17 7 7 7 19 19 20 1 1 2 4 4 4 9 9 22 6 6 6 24 24 25 4 4 5 14 14 14 28 28 29 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 27 14 11 13 13 6 8 10 8 10 10 7 9 16 9 16 16 12 17 18 17 18 18 19 20 21 20 21 21 2 6 6 9 22 23 22 23 23 24 25 26 25 26 26 5 15 15 28 29 30 29 30 30 90.5976 108.3361 116.0186 117.6722 118.9349 121.4825 109.392 112.2524 105.1071 105.6695 112.5129 112.02 104.2149 112.3596 105.9009 114.6261 108.3962 110.7828 111.7084 110.5759 108.5826 109.9098 108.4916 107.4441 110.3324 109.5159 110.938 107.6096 109.4481 108.9233 121.8653 109.8134 128.3132 110.2966 103.8981 108.9299 112.1304 111.0415 110.2818 109.8416 107.9809 110.6871 109.5223 109.5834 109.1969 122.8529 110.9409 126.2056 109.3041 111.3449 109.4185 109.7382 107.1593 109.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 11 8 8 27 27 27 14 14 14 12 12 11 11 11 13 13 13 7 7 13 13 7 7 7 11 11 11 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 8 8 8 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 4 4 4 5 5 1 1 1 1 1 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 8 8 8 11 11 7 7 7 12 12 12 14 14 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 7 9 16 2 6 6 8 10 9 22 23 5 15 3 8 10 3 8 10 1 2 1 2 24 25 26 24 25 26 1 9 16 1 9 16 1 9 16 19 20 21 19 20 21 19 20 21 12 17 18 12 17 18 12 17 18 4 22 23 4 22 23 4 22 23 28 29 30 28 29 26.9506 151.6313 -87.2964 169.7216 -11.2348 62.1362 -54.8256 -176.8347 -82.8641 156.7858 39.2456 0.0964 -179.6253 -90.3011 30.7431 153.2764 74.2124 -164.7434 -42.2101 -9.599 169.3658 -173.6956 5.2692 -47.4418 -166.8231 73.6994 116.4598 -2.9215 -122.3989 84.0332 -39.1841 -163.5032 -35.1346 -158.3519 77.329 -157.9825 78.8003 -45.5188 -52.5004 65.77 -173.9645 66.4581 -175.2715 -55.006 -174.6603 -56.3899 63.8756 63.6867 -59.0626 -176.7095 -177.5858 59.665 -57.9819 -54.5412 -177.2904 65.0627 179.3373 -65.3935 58.4818 -57.5342 57.7349 -178.3898 59.6799 174.949 -61.1757 121.5351 0.1305 -121.404 -58.1752 -179.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2311999999999 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992019 0.000000 3.564149 4.759441 0.000000 4.584741 7.492779 4.982754 0.000000 5.656356 8.446633 5.124117 2.262475 0.000000 2.578382 2.689773 2.351645 6.096591 6.487192 0.000000 2.715605 4.043599 1.423324 4.980845 5.081964 1.506434 0.000000 1.828499 4.261350 2.477056 3.786298 4.222141 2.468576 1.553515 0.000000 2.744861 5.422215 2.734877 2.429569 3.141479 3.695062 2.565943 1.517365 0.000000 3.982337 5.111105 2.327559 5.685353 5.162514 2.519953 1.521606 2.562260 3.480889 0.000000 1.783817 1.629295 3.319059 6.085671 6.870151 1.359293 2.473202 2.667605 3.882759 3.657984 0.000000 3.285082 6.249813 4.260720 1.456340 2.712498 4.924280 3.914934 2.523919 1.528667 4.677838 4.833700 0.000000 4.016239 3.149863 2.994120 7.432117 7.640113 1.481331 2.568983 3.862314 5.006694 3.016032 2.485098 6.328478 0.000000 5.606781 8.474797 5.348679 1.381978 1.207949 6.746336 5.437096 4.443577 3.109497 5.820946 6.965775 2.434093 7.976178 0.000000 6.846531 9.685240 6.448412 2.332859 2.441583 8.024954 6.735926 5.805529 4.373712 7.167435 8.220775 3.705461 9.221502 1.486875 0.000000 2.415437 4.776910 3.330558 4.024906 4.090564 3.070665 2.192012 1.119728 2.174340 2.581391 3.268456 2.680480 4.374140 4.522578 5.979305 0.000000 2.890141 5.323242 2.648405 2.681219 3.828825 3.810616 2.907669 2.189690 1.110081 4.078412 3.906100 2.170729 5.049460 3.519381 4.516902 3.110136 0.000000 3.727969 6.202426 2.614864 2.629987 2.559587 4.105529 2.718912 2.160424 1.117966 3.233570 4.604041 2.169415 5.229855 2.787340 4.041798 2.603660 1.764017 0.000000 4.821072 5.509512 2.469290 6.507797 5.898542 2.886813 2.178285 3.511958 4.302963 1.100860 4.196629 5.613947 2.849771 6.563633 7.823755 3.668071 4.731649 3.930643 0.000000 4.443784 6.032006 2.701222 5.165663 4.287000 3.469053 2.172483 2.740406 3.265526 1.100767 4.493968 4.318681 4.085152 5.077172 6.410498 2.588636 4.009924 2.736283 1.757110 0.000000 4.115067 5.012565 3.299432 6.261449 5.718020 2.734726 2.187282 2.941304 4.116893 1.096890 3.706357 5.109573 3.164194 6.438241 7.854241 2.621573 4.822966 4.021582 1.777329 1.781075 0.000000 3.024662 5.971439 4.808398 1.993822 3.727176 5.133314 4.403616 2.931727 2.214887 5.368887 4.745557 1.106412 6.592813 3.250873 4.300991 3.170334 2.510757 3.111274 6.320642 5.178079 5.716713 0.000000 3.696516 6.629973 4.762091 2.094023 2.510873 5.233539 4.178739 2.775124 2.205649 4.636825 5.200403 1.104741 6.617541 2.615083 4.002557 2.461002 3.112704 2.588752 5.648580 4.165512 4.891327 1.819997 0.000000 4.645229 4.134732 2.616285 7.459048 7.500079 2.130816 2.661831 4.153891 5.066689 2.910354 3.326092 6.506569 1.103843 7.865108 9.037160 4.731981 5.048422 5.079544 2.404723 3.875117 3.340791 6.901955 6.839613 0.000000 4.360676 2.752157 3.712525 8.068632 8.500741 2.146473 3.450894 4.594106 5.686110 4.100340 2.653541 6.979201 1.108299 8.728407 9.920443 5.202230 5.564223 6.024303 3.924428 5.154635 4.234954 7.105325 7.364684 1.788353 0.000000 4.541198 3.539697 3.792882 8.038033 8.056366 2.133407 3.103714 4.329938 5.620989 3.103072 3.031030 6.852380 1.103853 8.516002 9.834753 4.584209 5.837278 5.802012 2.912185 4.198155 2.898305 7.150412 6.978773 1.802868 1.786172 0.000000 3.369375 4.509907 0.983580 4.889302 5.433276 2.550436 2.018507 2.709752 2.765786 3.228664 3.195648 4.244083 3.270935 5.441362 6.430778 3.742977 2.299578 2.897690 3.406698 3.615759 4.117955 4.614816 4.935716 3.000072 3.730195 4.227703 0.000000 7.625543 10.532308 7.387893 3.084783 2.824261 8.881369 7.568554 6.572939 5.222103 7.883665 9.062423 4.374071 10.099695 2.141625 1.102173 6.595403 5.490715 4.884533 8.576259 7.056723 8.490475 4.940507 4.445425 9.941485 10.839616 10.646974 7.433271 0.000000 6.824552 9.631146 6.716915 2.372176 3.313740 8.213062 7.045478 6.043928 4.572470 7.680574 8.263993 3.827757 9.452259 2.164313 1.102504 6.339182 4.506295 4.462263 8.353903 7.036936 8.379052 4.161882 4.326490 9.317481 10.051591 10.141150 6.538808 1.780106 0.000000 7.353493 10.064388 6.409619 3.093789 2.819473 8.231848 6.894117 6.183512 4.734153 7.250508 8.569431 4.390272 9.310961 2.142420 1.101925 6.439647 4.778673 4.201096 7.771021 6.461813 8.036761 5.079711 4.744962 8.997511 10.018678 9.955986 6.415266 1.771934 1.780881 0.000000 1.0270625 0.2231900 0.1959015 -14.05613 -10.03602 -10.02976 -9.99348 -9.96606 -9.95811 -9.93750 -9.92285 -9.91156 -9.90872 -7.70612 -7.64028 -5.72898 -5.72372 -5.71550 -5.66328 -5.65659 -5.65082 -1.03703 -0.98934 -0.95484 -0.90203 -0.78503 -0.74737 -0.72638 -0.69345 -0.67810 -0.64834 -0.62803 -0.58937 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4.0148 -104.8313 -116.3322 -101.7123 -17.8978 7.0708 2.7155 2.7940 -8.7069 5.9129 -17.8978 7.0708 2.7155 248.4959 56.6191 13.1054 66.6796 78.6140 20.5856 41.4228 17.7010 -0.6610 15.3453 -5312.2173 -1315.9652 -348.0460 -583.0274 103.3560 -456.2563 57.4498 -7.1047 73.7385 -1249.2965 -1005.7816 -280.5862 84.5933 28.6555 -145.5245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2311999999999 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093890 0.000000 3.383251 4.686303 0.000000 4.646649 7.719545 5.223849 0.000000 5.793207 8.631337 5.809506 2.333507 0.000000 2.656366 2.770830 2.422364 6.233929 6.663292 0.000000 2.747451 4.093849 1.471178 5.084734 5.383130 1.496994 0.000000 1.913227 4.330294 2.514819 3.851584 4.371737 2.434147 1.557199 0.000000 2.871078 5.671167 2.904260 2.484480 3.262961 3.810085 2.601045 1.533233 0.000000 4.135790 5.269292 2.384240 5.609686 5.263084 2.518432 1.531582 2.561057 3.296146 0.000000 1.846856 1.691816 3.217175 6.232794 7.024356 1.383293 2.465336 2.673018 4.044557 3.745557 0.000000 3.307129 6.355511 4.392740 1.490090 2.751327 4.949499 3.956002 2.541166 1.537246 4.624526 4.876135 0.000000 4.082813 3.205231 3.146583 7.588306 7.830763 1.474645 2.559619 3.816992 5.118292 2.963948 2.493726 6.352525 0.000000 5.705752 8.704855 5.843938 1.403091 1.252784 6.923116 5.643678 4.547083 3.190659 5.804272 7.133879 2.454239 8.178997 0.000000 6.999717 10.034385 6.948131 2.402288 2.468415 8.277609 6.955654 5.938807 4.489002 7.106251 8.479098 3.783343 9.513052 1.511933 0.000000 2.457498 4.602832 3.428806 4.144420 4.224124 2.801895 2.175173 1.104818 2.184842 2.679555 3.057847 2.759424 4.075455 4.644166 6.127970 0.000000 3.055476 5.761453 2.604209 2.716309 3.951459 4.034473 2.863471 2.181540 1.103912 3.756277 4.207771 2.176587 5.285207 3.594929 4.637975 3.101401 0.000000 3.842421 6.431926 3.096369 2.712384 2.713687 4.223654 2.820171 2.157539 1.106049 2.976615 4.752027 2.159862 5.356204 2.911492 4.193211 2.537890 1.781574 0.000000 4.895531 5.550568 2.564756 6.546699 6.203648 2.833076 2.175304 3.515934 4.221718 1.101660 4.192212 5.632946 2.741108 6.723068 7.944763 3.733201 4.493741 3.875760 0.000000 4.578460 6.176943 2.664118 5.020557 4.449658 3.459510 2.164965 2.769560 2.967333 1.101765 4.565845 4.268287 4.028896 5.022689 6.245473 2.914100 3.446883 2.314187 1.778186 0.000000 4.356329 5.306542 3.364434 5.978796 5.393922 2.753863 2.183781 2.851836 3.785348 1.102744 3.889120 4.878964 3.130137 6.098968 7.485756 2.528635 4.462918 3.486218 1.799632 1.793867 0.000000 2.922410 5.996797 4.719783 2.055308 3.761250 5.072387 4.328360 2.865102 2.203329 5.266627 4.698002 1.102233 6.534371 3.291333 4.432803 3.176117 2.531754 3.095408 6.246103 5.079259 5.518623 0.000000 3.698124 6.589182 4.976760 2.124019 2.461873 5.164456 4.248392 2.795284 2.192204 4.685565 5.136106 1.105550 6.529461 2.591048 4.035923 2.555677 3.101565 2.518430 5.763432 4.344954 4.695196 1.811620 0.000000 4.613407 3.936186 2.820718 7.767528 8.044004 2.121506 2.753090 4.215386 5.294882 3.059236 3.190454 6.670326 1.104696 8.330858 9.570140 4.663021 5.282683 5.444417 2.527210 4.003281 3.528608 6.904010 6.973621 0.000000 4.350163 2.605354 3.978479 8.317215 8.715545 2.095707 3.454812 4.523780 5.893943 4.034187 2.541253 7.024393 1.101902 9.013462 10.358528 4.765702 6.017381 6.263740 3.838513 5.100545 4.109700 7.059875 7.208043 1.802248 0.000000 4.715316 3.949508 3.780693 7.918237 7.844099 2.131263 2.953775 4.159163 5.473847 2.826486 3.233389 6.670613 1.103585 8.353060 9.728192 4.159608 5.813025 5.548078 2.545539 3.916399 2.674619 6.973131 6.684718 1.804302 1.797720 0.000000 2.959215 4.325760 0.995156 5.154387 6.126394 2.616050 2.018875 2.652638 2.990557 3.261183 2.980630 4.326309 3.492112 5.983611 7.037246 3.695520 2.454184 3.479583 3.507535 3.554114 4.144756 4.429691 5.046266 3.230452 4.108701 4.310347 0.000000 7.727332 10.775521 7.902290 3.144341 2.800781 9.069246 7.781565 6.684100 5.317088 7.863661 9.241231 4.431812 10.320192 2.146587 1.103838 6.728544 5.593788 5.011564 8.744078 7.003095 8.127570 5.044935 4.460995 10.445910 11.160008 10.470031 8.013314 0.000000 6.980491 10.039186 7.071995 2.430415 3.342490 8.480161 7.214507 6.167498 4.683076 7.567315 8.554334 3.920079 9.761304 2.168760 1.099056 6.494424 4.622588 4.600881 8.389145 6.775127 8.028887 4.334179 4.388877 9.789074 10.546017 10.091160 7.013717 1.801615 0.000000 7.524450 10.473877 6.968004 3.144696 2.806579 8.509622 7.102148 6.289766 4.821136 7.093405 8.864239 4.436202 9.641021 2.148080 1.103876 6.528322 4.891790 4.322656 7.827209 6.137293 7.547048 5.194244 4.723477 9.592540 10.550297 9.824436 7.152846 1.776510 1.802113 0.000000 1.0240347 0.2107992 0.1868408 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7227 LenP2D= 22823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.96D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1427.23394055492 -1427.22230759645 0.011632958467 -1427.44710623833 -0.224798641883 -1427.40382808007 0.043278158268 -1427.54318095106 -0.139352870992 -1427.55124049342 -0.008059542367 -1427.55160519818 -0.000364704755 -1427.55175283872 -0.000147640545 -1427.55176681723 -0.000013978509 -1427.55176810436 -0.000001287125 -1427.55168045486 0.000087649495 -1427.55168076008 -0.000000305211 -1427.55168067988 0.000000080199 -1427.55168079629 -0.000000116413 -1427.55168079904 -0.000000002755 -1427.55168079927 -0.000000000230 -1427.55168079932 -0.000000000044 -1427.55168079934 -0.000000000026 -1427.55168080 18 1.423339675172e+03 -5.935706298149e+03 1.800835955334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.75621717e-01 1.23544360e+00 1.29543348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011157469 -0.038480140 0.002685516 -0.038407130 -0.028361629 0.009497947 0.007821595 0.024589157 0.018025319 0.007479354 -0.014964472 0.016133921 -0.014830952 0.044200360 -0.052027197 -0.004937563 0.021740820 -0.005763423 -0.015754050 -0.004515914 -0.001817564 0.003814244 0.008971163 -0.017693552 0.008535700 0.016820190 0.003007112 -0.000112895 0.007759655 -0.006930556 0.016556860 0.017414197 -0.005757797 -0.001819896 -0.007649951 0.001775952 -0.001544079 0.000348878 0.000189413 0.012378982 -0.032518773 0.038578578 0.018167725 0.003334640 0.011275079 -0.001781430 0.002014419 0.009073925 -0.000970539 -0.003559854 -0.003561189 -0.001716447 -0.007465390 -0.002914697 -0.001825334 -0.000800461 0.002813851 0.003216705 -0.001843696 0.000660939 -0.000433374 -0.004166262 -0.002845926 -0.006132714 0.001765008 -0.004650537 -0.003517515 0.000810428 -0.001489725 0.003222108 -0.001255096 -0.001341363 0.005401895 -0.002884425 -0.002739882 -0.000933371 0.000598892 -0.000735816 0.000172276 -0.006345673 0.002962972 0.000377794 0.001570843 -0.002450998 -0.003185965 0.000147807 -0.002665870 -0.000399453 0.002725277 -0.001294432 0.052027197 0.013490456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.57065001662 -1427.57065719612 -0.000007179494 -1427.57065709015 0.000000105967 -1427.57065721853 -0.000000128380 -1427.57065722375 -0.000000005216 -1427.57065722510 -0.000000001351 -1427.57065722514 -0.000000000040 -1427.57065722514 0.000000000000 -1427.57065723 8 1.422505498846e+03 -5.891434915456e+03 1.779129337556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111980 -88.045899 -18.816527 -18.788033 -18.769828 -14.064245 -10.040671 -10.030544 -10.006769 -9.969290 -9.966125 -9.938188 -9.926801 -9.916122 -9.914547 -7.713202 -7.647875 -5.735939 -5.731715 -5.722886 -5.671425 -5.664327 -5.658624 -1.016732 -0.973043 -0.939556 -0.898376 -0.776605 -0.742271 -0.721314 -0.690204 -0.672037 -0.648505 -0.626248 -0.586636 -0.553709 -0.522912 -0.511673 -0.487030 -0.466562 -0.445471 -0.440619 -0.428914 -0.428689 -0.416760 -0.400910 -0.396266 -0.378139 -0.376318 -0.369156 -0.368419 -0.361917 -0.358185 -0.345822 -0.334765 -0.329705 -0.326514 -0.313291 -0.310747 -0.301614 -0.267572 -0.261946 -0.238109 -0.227682 -0.204646 -0.187517 -0.068210 -0.056013 -0.035344 0.008002 0.026761 0.041467 0.065253 0.075850 0.078722 0.087269 0.092564 0.101443 0.106067 0.108566 0.116894 0.123940 0.132441 0.135174 0.146356 0.151996 0.152528 0.161608 0.164885 0.173863 0.187955 0.188446 0.190117 0.203146 0.209185 0.219784 0.231480 0.237423 0.247485 0.252566 0.258702 0.260731 0.271575 0.280238 0.300697 0.317111 0.324025 0.342332 0.353272 0.359140 0.363154 0.375211 0.382692 0.386203 0.391639 0.408639 0.418652 0.431657 0.443948 0.454407 0.463196 0.482370 0.506695 0.512539 0.528335 0.546247 0.560322 0.588109 0.597426 0.607609 0.623256 0.633292 0.635905 0.693610 0.718663 0.732323 0.753911 0.766832 0.802857 0.808327 0.825564 0.830776 0.845393 0.852513 0.866452 0.869904 0.896628 0.923577 0.937705 0.959500 0.978206 0.998988 1.005884 1.020627 1.046170 1.061080 1.072154 1.091606 1.103668 1.120933 1.135733 1.163565 1.189233 1.189965 1.209042 1.243265 1.289485 1.292275 1.383225 1.466610 1.625550 1.701794 1.722747 5.111945 5.128639 5.134956 5.166794 5.193776 5.248457 7.373601 7.480184 22.353071 22.394284 22.456633 22.519396 22.556915 22.594542 22.601721 22.611164 22.653996 31.478100 41.494044 41.507790 41.515159 191.608921 191.739546 121.095900 121.096044 29.115924 29.117281 29.117250 22.046098 15.958265 15.961938 15.957866 15.958665 15.956798 15.956899 15.956461 15.954969 15.954729 18.392398 18.391283 17.453627 17.459290 17.472250 17.449982 17.463300 17.469686 2.482974 2.297427 2.816159 2.096327 1.610861 1.818021 1.600484 1.539882 1.866275 1.752188 1.856217 1.803742 1.612082 1.644844 1.689836 1.575461 1.188787 1.449236 1.384506 1.521557 1.532842 1.387093 1.267243 1.556766 1.469545 1.284099 1.391751 1.299908 1.372691 1.355928 1.379800 1.768588 1.749716 1.536719 1.901591 2.051215 1.847441 2.346264 2.271864 2.414636 1.914399 1.883120 1.905762 1.962272 2.254887 2.053932 2.471365 1.602710 2.204425 1.734486 1.615934 1.413659 1.919175 1.449858 1.202141 1.262010 1.738774 1.139033 1.458387 1.105482 1.127021 1.353857 1.600578 1.179897 1.509386 1.111190 1.474878 1.624686 1.454544 1.826295 1.617237 1.763674 1.568481 1.537367 1.548682 1.362201 1.283091 1.528968 1.592907 1.843345 1.506335 1.787909 1.896638 2.119970 2.152288 1.876364 2.335104 1.526786 2.185041 2.194037 1.855499 2.180203 2.181855 2.050281 2.024168 2.560410 2.173852 2.412117 2.655141 1.936485 2.548129 2.758957 1.921306 2.433932 2.545943 2.700655 2.726868 2.500481 2.447463 2.361769 2.548032 2.478202 2.586749 2.615683 2.767618 2.762116 2.932655 2.824620 2.786118 2.806782 2.778452 2.903237 2.934033 2.943316 2.925076 2.870489 2.833465 3.116820 2.665530 2.758543 2.896403 2.596065 2.664749 2.665663 2.653828 2.668064 2.722409 2.778342 2.809977 2.815656 2.780945 2.938645 2.851951 3.143161 2.802001 3.103802 3.844098 5.155500 4.983696 5.113032 13.848212 13.883294 13.853562 13.865570 13.914593 13.867353 29.714350 29.791341 57.405660 57.400174 57.409831 57.405269 57.399895 57.389574 57.392517 57.380786 57.384468 80.072743 105.846917 105.847097 105.847251 495.140405 495.282158 1.422505498846D+03 PT2556.100S 2017-11-19T10:51:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.336189 0.099280 -0.393876 -0.242592 -0.214658 -0.048250 0.384116 -0.700244 -0.352651 -0.723996 -0.601012 -0.324291 -0.614690 0.285132 -0.777992 0.312567 0.226622 0.280283 0.247781 0.252128 0.229451 0.243538 0.227516 0.250567 0.262447 0.244554 0.354257 0.248553 0.262857 0.246417 0.00000 -14.06424 -10.04067 -10.03054 -10.00677 -9.96929 -9.96612 -9.93819 -9.92680 -9.91612 -9.91455 -7.71320 -7.64788 -5.73594 -5.73171 -5.72289 -5.67142 -5.66433 -5.65862 -1.01673 -0.97304 -0.93956 -0.89838 -0.77660 -0.74227 -0.72131 -0.69020 -0.67204 -0.64850 -0.62625 -0.58664 -0.55371 -0.52291 -0.51167 -0.48703 -0.46656 -0.44547 -0.44062 -0.42891 -0.42869 -0.41676 -0.40091 -0.39627 -0.37814 -0.37632 -0.36916 -0.36842 -0.36192 -0.35818 -0.34582 -0.33477 -0.32971 -0.32651 -0.31329 -0.31075 -0.30161 -0.26757 -0.26195 -0.23811 -0.22768 -0.20465 -0.18752 -0.06821 -0.05601 -0.03534 0.00800 0.02676 0.04147 0.06525 0.07585 0.07872 0.08727 0.09256 0.10144 0.10607 0.10857 0.11689 0.12394 0.13244 0.13517 0.14636 0.15200 0.15253 0.16161 0.16488 0.17386 0.18796 0.18845 0.19012 0.20315 0.20918 0.21978 0.23148 0.23742 0.24749 0.25257 0.25870 0.26073 0.27158 0.28024 0.30070 0.31711 0.32402 0.34233 0.35327 0.35914 0.36315 0.37521 0.38269 0.38620 0.39164 0.40864 0.41865 0.43166 0.44395 0.45441 0.46320 0.48237 0.50670 0.51254 0.52833 0.54625 0.56032 0.58811 0.59743 0.60761 0.62326 0.63329 0.63590 0.69361 0.71866 0.73232 0.75391 0.76683 0.80286 0.80833 0.82556 0.83078 0.84539 0.85251 0.86645 0.86990 0.89663 0.92358 0.93770 0.95950 0.97821 0.99899 1.00588 1.02063 1.04617 1.06108 1.07215 1.09161 1.10367 1.12093 1.13573 1.16357 1.18923 1.18997 1.20904 1.24326 1.28948 1.29227 1.38323 1.46661 1.62555 1.70179 1.72275 5.11195 5.12864 5.13496 5.16679 5.19378 5.24846 7.37360 7.48018 22.35307 22.39428 22.45663 22.51940 22.55692 22.59454 22.60172 22.61116 22.65400 31.47810 41.49404 41.50779 41.51516 191.60892 191.73955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74111 1.22724 0.97906 1.00687 1.08471 0.87304 1.78942 1.79713 1.80747 0.21211 0.21129 0.20964 0.58504 0.68094 0.81303 0.32563 0.55742 0.82789 0.74104 1.22735 0.97769 1.00882 1.06931 0.87745 1.79579 1.80145 1.79863 0.21215 0.21110 0.21199 0.65596 0.72988 0.68424 0.49189 0.69215 0.76308 1.13238 0.85938 0.94773 0.92323 1.34153 1.12950 0.96159 0.52999 0.35762 0.22172 1.13244 0.85924 0.95602 0.88919 1.04195 1.16379 1.20068 0.25179 0.35634 0.40161 1.13253 0.85917 0.97542 0.85859 1.23682 1.09780 1.04253 0.40804 0.37865 0.26063 1.15925 0.83102 0.82469 0.68713 0.95529 0.95231 1.15277 0.07353 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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 S S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.270947 0.050032 -0.404680 -0.253057 -0.250171 -0.023479 0.339540 -0.606430 -0.339379 -0.719809 -0.536701 -0.314479 -0.616658 0.297654 -0.757615 0.310878 0.236468 0.253122 0.252444 0.248071 0.222937 0.243915 0.233646 0.254052 0.261720 0.240942 0.352422 0.250194 0.255746 0.247729 0.00000 9.50064024e-01 1.25501763e+00 2.03724914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4148 3.1899 0.0518 4.0012 -104.7391 -113.8253 -106.2133 -15.6996 8.7240 0.4074 3.5202 -5.5660 2.0459 -15.6996 8.7240 0.4074 261.6726 70.2768 3.2852 76.4355 83.4102 12.6294 36.1161 13.0814 -8.5553 18.9451 -5591.8869 -1303.9589 -348.9355 -585.1868 149.4022 -460.4779 67.8023 39.7490 86.4420 -1287.8220 -1107.1734 -290.4250 73.2064 39.9793 -155.0317 0 -1427.5706572 7.449E-9 1.458E-5 2.6171511,-4.1382195,1.5210683,-11.6722719,6.4860662,0.3028826 C01 [X(C9H15N1O3S2)] 0.950064 1.2550176 0.0203725 @ -0.000015310 0.000013298 0.000013777 -0.000005343 0.000012154 0.000017999 0.000002288 0.000032853 0.000037316 0.000016365 0.000014837 0.000003637 0.000011445 -0.000019787 -0.000020229 0.000047367 0.000028920 0.000004727 -0.000027750 -0.000040104 -0.000054701 -0.000001145 0.000000055 0.000002134 -0.000003578 0.000003858 -0.000003199 0.000003288 0.000007454 0.000003740 0.000018999 -0.000025556 -0.000007963 -0.000025401 0.000002306 -0.000000692 -0.000020105 0.000013024 0.000001347 -0.000009505 -0.000019008 0.000019823 0.000013393 -0.000020577 -0.000018920 -0.000002793 -0.000010204 -0.000001038 0.000007863 -0.000001165 0.000001917 -0.000005459 -0.000002633 0.000005034 0.000006982 0.000004735 -0.000005434 0.000003558 -0.000006108 -0.000009244 -0.000001661 -0.000006393 -0.000002564 0.000001073 0.000001849 0.000007894 0.000000901 -0.000005564 0.000002333 -0.000004649 0.000009420 -0.000002894 -0.000002687 0.000011834 -0.000000465 0.000003269 -0.000006094 0.000006897 -0.000001873 0.000007401 -0.000002638 -0.000007689 0.000008246 -0.000006680 0.000002417 -0.000005672 -0.000002398 -0.000004260 -0.000003377 0.000010484 234.2311999999999 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000211637 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2311999999999 0 1 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4690.inp" -scrdir="/scratch/" chk=000211637-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 000211637 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000038 0.164316 0.030007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.226695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.2294186095 196 444 196 66 66 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2311999999999 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093889 0.000000 3.383251 4.686302 0.000000 4.646650 7.719545 5.223849 0.000000 5.793208 8.631336 5.809506 2.333507 0.000000 2.656366 2.770829 2.422364 6.233930 6.663292 0.000000 2.747451 4.093849 1.471178 5.084734 5.383130 1.496995 0.000000 1.913227 4.330294 2.514819 3.851584 4.371737 2.434147 1.557199 0.000000 2.871078 5.671166 2.904260 2.484481 3.262962 3.810085 2.601044 1.533232 0.000000 4.135791 5.269292 2.384240 5.609686 5.263084 2.518433 1.531582 2.561057 3.296146 0.000000 1.846856 1.691815 3.217174 6.232795 7.024356 1.383293 2.465337 2.673018 4.044557 3.745557 0.000000 3.307129 6.355510 4.392740 1.490091 2.751327 4.949499 3.956002 2.541166 1.537246 4.624526 4.876135 0.000000 4.082812 3.205230 3.146583 7.588306 7.830763 1.474645 2.559619 3.816992 5.118292 2.963948 2.493726 6.352525 0.000000 5.705752 8.704855 5.843938 1.403091 1.252783 6.923116 5.643677 4.547083 3.190659 5.804271 7.133879 2.454239 8.178997 0.000000 6.999718 10.034385 6.948131 2.402288 2.468415 8.277609 6.955654 5.938807 4.489002 7.106250 8.479098 3.783343 9.513053 1.511934 0.000000 2.457498 4.602832 3.428806 4.144420 4.224124 2.801895 2.175173 1.104818 2.184842 2.679555 3.057847 2.759423 4.075455 4.644165 6.127970 0.000000 3.055476 5.761452 2.604209 2.716309 3.951459 4.034473 2.863471 2.181539 1.103911 3.756276 4.207770 2.176587 5.285207 3.594929 4.637975 3.101400 0.000000 3.842421 6.431925 3.096370 2.712384 2.713687 4.223654 2.820171 2.157538 1.106049 2.976615 4.752027 2.159862 5.356204 2.911492 4.193211 2.537890 1.781574 0.000000 4.895531 5.550567 2.564756 6.546699 6.203648 2.833076 2.175303 3.515934 4.221718 1.101660 4.192212 5.632946 2.741109 6.723068 7.944763 3.733202 4.493741 3.875760 0.000000 4.578461 6.176942 2.664118 5.020557 4.449658 3.459511 2.164964 2.769560 2.967333 1.101764 4.565845 4.268288 4.028896 5.022689 6.245474 2.914100 3.446884 2.314188 1.778186 0.000000 4.356329 5.306541 3.364434 5.978796 5.393923 2.753863 2.183780 2.851836 3.785348 1.102745 3.889120 4.878964 3.130138 6.098968 7.485756 2.528635 4.462918 3.486218 1.799633 1.793867 0.000000 2.922410 5.996797 4.719783 2.055309 3.761250 5.072387 4.328360 2.865102 2.203329 5.266626 4.698002 1.102232 6.534371 3.291333 4.432803 3.176116 2.531754 3.095408 6.246102 5.079259 5.518622 0.000000 3.698125 6.589182 4.976760 2.124020 2.461873 5.164456 4.248392 2.795284 2.192205 4.685565 5.136106 1.105550 6.529462 2.591048 4.035924 2.555677 3.101565 2.518430 5.763433 4.344955 4.695196 1.811620 0.000000 4.613407 3.936186 2.820718 7.767529 8.044005 2.121507 2.753091 4.215387 5.294882 3.059237 3.190454 6.670327 1.104696 8.330859 9.570141 4.663022 5.282684 5.444418 2.527210 4.003282 3.528608 6.904011 6.973622 0.000000 4.350163 2.605353 3.978479 8.317215 8.715545 2.095706 3.454812 4.523780 5.893942 4.034187 2.541253 7.024393 1.101901 9.013462 10.358528 4.765702 6.017380 6.263740 3.838513 5.100544 4.109699 7.059874 7.208043 1.802248 0.000000 4.715316 3.949508 3.780693 7.918237 7.844099 2.131263 2.953775 4.159163 5.473847 2.826486 3.233390 6.670613 1.103586 8.353059 9.728192 4.159608 5.813025 5.548078 2.545539 3.916399 2.674619 6.973131 6.684718 1.804302 1.797720 0.000000 2.959215 4.325760 0.995154 5.154387 6.126394 2.616050 2.018874 2.652637 2.990556 3.261182 2.980630 4.326309 3.492111 5.983610 7.037246 3.695520 2.454184 3.479583 3.507534 3.554113 4.144756 4.429691 5.046266 3.230452 4.108701 4.310347 0.000000 7.727332 10.775520 7.902290 3.144340 2.800781 9.069247 7.781565 6.684100 5.317089 7.863661 9.241231 4.431812 10.320192 2.146587 1.103838 6.728544 5.593788 5.011564 8.744078 7.003095 8.127571 5.044935 4.460995 10.445911 11.160008 10.470031 8.013313 0.000000 6.980491 10.039186 7.071995 2.430415 3.342491 8.480161 7.214507 6.167498 4.683077 7.567314 8.554333 3.920079 9.761304 2.168760 1.099057 6.494424 4.622588 4.600881 8.389145 6.775127 8.028887 4.334179 4.388877 9.789074 10.546016 10.091160 7.013716 1.801616 0.000000 7.524450 10.473876 6.968004 3.144695 2.806579 8.509623 7.102148 6.289766 4.821136 7.093404 8.864239 4.436202 9.641021 2.148080 1.103876 6.528322 4.891790 4.322656 7.827209 6.137293 7.547048 5.194243 4.723477 9.592540 10.550297 9.824436 7.152846 1.776510 1.802113 0.000000 C9H15NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2311999999999 AuxInfo=1/0/N:15,10,13,9,12,14,8,11,7,6,5,3,4,2,1/CRV:6.3,8.3,11.1,14.1/rA:30SS1OOO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s8;s7;s1s2s6;s4s9;s6;s4s5;s14;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0240348 0.2107992 0.1868408 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= 8256 NPrTT= 40261 LenC2= 7227 LenP2D= 22823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.96D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1427.24242137374 -1427.16037814434 0.082043229408 -1427.43420929426 -0.273831149929 -1427.32663185091 0.107577443356 -1427.54361308605 -0.216981235140 -1427.56917404060 -0.025560954555 -1427.57015552382 -0.000981483216 -1427.57048728659 -0.000331762775 -1427.57052408244 -0.000036795846 -1427.57052988614 -0.000005803698 -1427.57063073855 -0.000100852414 -1427.57063074963 -0.000000011082 -1427.57063091858 -0.000000168945 -1427.57063111114 -0.000000192564 -1427.57063117315 -0.000000062012 -1427.57063117441 -0.000000001259 -1427.57063117459 -0.000000000178 -1427.57063117463 -0.000000000035 -1427.57063117462 0.000000000010 -1427.57063117 19 1.422505486574e+03 -5.891434988090e+03 1.779129451731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.23D-15 1.08D-09 XBig12= 3.35D+02 1.19D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.23D-15 1.08D-09 XBig12= 1.63D+02 3.80D+00. 90 vectors produced by pass 2 Test12= 9.23D-15 1.08D-09 XBig12= 1.17D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 9.23D-15 1.08D-09 XBig12= 6.23D-04 2.24D-03. 61 vectors produced by pass 4 Test12= 9.23D-15 1.08D-09 XBig12= 4.83D-08 2.37D-05. 5 vectors produced by pass 5 Test12= 9.23D-15 1.08D-09 XBig12= 4.46D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.08D-09 XBig12= 9.97D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.189 19.796 145.403 4.459 -5.400 98.732 341.921 63.442 291.588 8.019 -23.134 180.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1597.400S 2017-11-19T10:57:57.000+01:00 -88.11198 -88.04590 -18.81653 -18.78803 -18.76983 -14.06425 -10.04067 -10.03054 -10.00676 -9.96929 -9.96612 -9.93819 -9.92680 -9.91612 -9.91455 -7.71320 -7.64788 -5.73593 -5.73171 -5.72288 -5.67143 -5.66433 -5.65862 -1.01674 -0.97304 -0.93956 -0.89838 -0.77660 -0.74227 -0.72131 -0.69020 -0.67203 -0.64851 -0.62625 -0.58664 -0.55371 -0.52291 -0.51167 -0.48703 -0.46656 -0.44547 -0.44062 -0.42892 -0.42869 -0.41676 -0.40091 -0.39626 -0.37814 -0.37632 -0.36915 -0.36842 -0.36192 -0.35818 -0.34582 -0.33476 -0.32970 -0.32651 -0.31329 -0.31075 -0.30161 -0.26757 -0.26194 -0.23811 -0.22768 -0.20465 -0.18751 -0.06821 -0.05601 -0.03535 0.00801 0.02676 0.04147 0.06526 0.07585 0.07872 0.08727 0.09257 0.10145 0.10607 0.10857 0.11690 0.12394 0.13245 0.13517 0.14636 0.15200 0.15254 0.16161 0.16487 0.17386 0.18795 0.18844 0.19011 0.20316 0.20919 0.21980 0.23149 0.23744 0.24748 0.25257 0.25870 0.26074 0.27159 0.28025 0.30070 0.31713 0.32403 0.34234 0.35328 0.35915 0.36317 0.37522 0.38269 0.38622 0.39165 0.40863 0.41868 0.43166 0.44396 0.45440 0.46320 0.48237 0.50671 0.51252 0.52835 0.54624 0.56032 0.58812 0.59743 0.60767 0.62324 0.63329 0.63590 0.69362 0.71867 0.73233 0.75391 0.76683 0.80286 0.80832 0.82556 0.83077 0.84538 0.85252 0.86645 0.86990 0.89662 0.92357 0.93769 0.95947 0.97819 0.99899 1.00588 1.02064 1.04617 1.06108 1.07215 1.09160 1.10368 1.12093 1.13573 1.16356 1.18923 1.18997 1.20904 1.24328 1.28949 1.29229 1.38324 1.46661 1.62555 1.70180 1.72275 5.11196 5.12864 5.13496 5.16682 5.19379 5.24847 7.37361 7.48019 22.35307 22.39429 22.45664 22.51939 22.55691 22.59454 22.60172 22.61117 22.65400 31.47810 41.49404 41.50779 41.51516 191.60892 191.73955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.270906 0.049942 -0.404662 -0.253054 -0.250177 -0.023622 0.339487 -0.606363 -0.339450 -0.719662 -0.536541 -0.314418 -0.616578 0.297639 -0.757610 0.310865 0.236467 0.253152 0.252418 0.248052 0.222907 0.243896 0.233631 0.254058 0.261701 0.240937 0.352410 0.250192 0.255742 0.247734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O O N C C C C C C C C C 0.270906 0.049942 -0.052252 -0.253054 -0.250177 -0.023622 0.339487 -0.295498 0.150169 0.003715 -0.536541 0.163109 0.140119 0.297639 -0.003941 0.00000 1.12260226e+00 1.07836687e+00 2.34823973e-01 2.06188889e+02 1.97955807e+01 1.45403068e+02 4.45888264e+00 -5.40043606e+00 9.87317938e+01 -32.5510 -7.8969 -0.0018 0.0007 0.0008 5.9353 12.4801 26.5347 35.8547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.5083 26.4031 35.8317 55.8459 70.2616 78.4064 93.9592 133.0055 159.1966 179.7578 206.5414 224.0646 248.9882 258.5226 283.1428 312.2191 331.7910 343.7752 367.1489 397.6827 430.8768 461.0391 483.7769 502.9355 537.7475 556.5065 581.8706 623.3409 640.2617 659.0605 761.6571 780.7199 819.3615 840.9144 900.6374 935.9045 963.1131 1003.2719 1035.8169 1048.1582 1051.8938 1059.9501 1092.2997 1103.9841 1115.5171 1120.6213 1166.4742 1192.1626 1194.9133 1215.5466 1235.4369 1272.5892 1293.3112 1317.1388 1353.6935 1364.4825 1378.7950 1386.2677 1393.6164 1434.1954 1446.4484 1455.4161 1457.8235 1458.0781 1460.3922 1473.5602 1484.0572 1486.7342 1644.7872 2987.0283 3008.8347 3009.0879 3013.0666 3020.4061 3033.3415 3073.7526 3083.0459 3096.6322 3101.5746 3104.9699 3115.3148 3119.5064 3141.2122 3502.8903 1.0898 5.6698 5.9931 4.2018 3.8855 6.1824 4.4406 3.3879 1.0895 2.5731 1.2231 5.0056 5.1488 3.2355 3.2209 3.6964 2.8897 3.9454 7.9936 3.4066 2.7260 1.5107 6.2230 4.4113 4.1245 6.9204 3.3887 4.4021 4.0448 3.1102 2.9906 3.0831 1.9318 3.1902 3.7628 3.1884 3.5843 2.0000 1.9431 1.6537 2.3812 1.9353 2.5241 2.0018 2.7085 1.3518 2.5320 1.6622 2.6982 3.4005 1.2643 1.2513 1.0993 1.5069 2.0484 2.2713 1.3186 1.2530 1.2818 1.2703 1.0841 1.0696 1.0495 1.0628 1.0870 1.0949 1.0549 1.0535 9.7196 1.0326 1.0590 1.0375 1.0367 1.0593 1.0853 1.0998 1.1025 1.0971 1.1010 1.1071 1.0998 1.1003 1.1012 1.0653 0.0007 0.0023 0.0045 0.0077 0.0113 0.0224 0.0231 0.0353 0.0163 0.0490 0.0307 0.1481 0.1881 0.1274 0.1521 0.2123 0.1874 0.2747 0.6349 0.3174 0.2982 0.1892 0.8581 0.6574 0.7027 1.2628 0.6760 1.0078 0.9769 0.7960 1.0222 1.1072 0.7641 1.3291 1.7983 1.6454 1.9589 1.1861 1.2283 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