Gaussian 09 GINC-KIMIK2153 CBGUSER 000155869 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.18816099999987 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,11.4/rA:32SSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19829.inp" -scrdir="/scratch/" chk=000155869.chk nprocshared=12 mem=21GB #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 000155869 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 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R31 1 1 2 2 3 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 3 9 4 5 32 8 10 14 15 9 11 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 2.0988 1.8169 2.1022 1.8037 1.6258 1.5074 0.9809 1.5286 1.5311 1.0976 1.0979 1.5286 1.5311 1.0976 1.0979 1.095 1.095 1.095 1.0949 1.5212 1.0961 1.096 1.5213 1.0961 1.0959 1.0946 1.0947 1.0947 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 3 3 1 1 1 2 2 4 3 8 8 8 10 10 14 9 9 9 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 6 6 6 12 12 22 7 7 7 13 13 24 10 10 10 26 26 27 11 11 11 29 29 30 1 2 3 3 3 3 3 3 4 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 2 4 5 4 5 5 32 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.0166 105.4261 109.1771 108.4112 109.9166 108.3305 109.8217 111.137 118.7048 113.6929 109.5133 109.0639 108.8671 108.644 106.8313 113.6858 109.5449 109.0939 108.8329 108.6123 106.8434 113.0019 108.2337 107.9786 109.9236 109.9318 107.6025 112.9925 108.43 108.1719 109.809 109.795 107.4755 111.3041 109.7705 109.7341 109.1071 109.5487 107.2866 111.3049 109.7784 109.7466 109.0941 109.5425 107.2844 110.2199 111.043 110.9875 108.0608 108.0927 108.3309 110.225 111.0415 110.9842 108.0639 108.0894 108.3308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 3 3 3 1 2 5 10 10 10 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 11 11 11 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 5 6 18 19 1 4 5 7 20 21 32 32 32 1 18 19 1 18 19 1 18 19 12 22 23 12 22 23 12 22 23 2 20 21 2 20 21 2 20 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -179.4806 -61.6597 59.9975 -179.9993 58.0207 -58.1884 179.4157 61.5441 -60.0043 179.9971 58.03 -58.2354 -177.8579 -59.4985 61.2369 178.0807 -60.893 57.375 -59.9025 61.1238 179.3918 56.6803 177.7065 -64.0254 -175.8535 -54.9549 62.7169 61.7724 -177.3289 -59.6571 -54.2193 66.6794 -175.6488 178.0919 -60.7187 57.2425 -59.9171 61.2723 179.2336 56.7151 177.9045 -64.1342 -175.8482 -54.9601 62.7211 61.7672 -177.3448 -59.6635 -54.2032 66.6849 -175.6339 -179.7668 60.5175 -60.0469 58.9463 -60.7693 178.6662 -58.2293 -177.9449 61.4906 -179.7686 60.5094 -60.0516 58.9429 -60.7791 178.6598 -58.219 -177.941 61.4979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 38553 LenC2= 6510 LenP2D= 19053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00331 0.00351 0.00368 0.00386 0.00483 0.00484 0.00553 0.00627 0.00856 0.02157 0.03623 0.03634 0.03702 0.03745 0.04832 0.04870 0.04883 0.04887 0.04957 0.05196 0.05334 0.05449 0.05564 0.05575 0.05599 0.05609 0.08077 0.08197 0.08270 0.08312 0.08829 0.10762 0.11216 0.11533 0.11993 0.12137 0.12209 0.12435 0.12791 0.13395 0.14016 0.14231 0.15515 0.15943 0.16003 0.16005 0.16015 0.16041 0.16090 0.17163 0.20706 0.21851 0.21953 0.22013 0.22142 0.22364 0.24778 0.25218 0.25393 0.25988 0.26496 0.29286 0.29517 0.29743 0.29950 0.30143 0.30538 0.31606 0.33894 0.33957 0.33971 0.34071 0.34128 0.34133 0.34153 0.34179 0.34208 0.34258 0.34268 0.34279 0.34287 0.34291 0.34292 0.34326 0.34723 0.36202 0.44165 0.51201 0.73438 RFO step: Lambda=-9.40128080D-08. 1 2 3 0.00284028 0.00000564 0.00000000 0.00000287 0.00000006 0.00000006 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 R31 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 A55 A56 A57 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 4.27642 3.62018 4.32927 3.61190 3.30211 3.02380 1.87872 2.90619 2.92954 2.09334 2.09273 2.89925 2.92673 2.09301 2.09261 2.08133 2.08375 2.08595 2.08779 2.91816 2.09456 2.09442 2.91815 2.09614 2.09456 2.08841 2.08998 2.09006 2.08875 2.09038 2.08990 1.71648 1.66906 1.83467 1.72012 2.07549 1.83364 1.98056 1.98734 1.98041 1.94019 1.91900 1.91758 1.90690 1.91008 1.86866 1.94506 1.91194 1.91829 1.90658 1.91426 1.86598 1.89189 1.86758 1.87692 1.95619 1.94739 1.92014 1.97605 1.86124 1.80475 1.94912 1.95832 1.90638 1.95703 1.90797 1.90823 1.91423 1.91351 1.86035 1.95784 1.91124 1.90804 1.91146 1.91199 1.86072 1.94105 1.93790 1.93783 1.88220 1.88184 1.88048 1.94244 1.93859 1.93607 1.88236 1.88209 1.87974 -2.98395 -1.09500 1.05880 -3.04141 1.12880 -0.93360 -1.94573 2.53225 0.35046 1.45139 -0.69904 -2.70833 2.91327 -1.48013 0.69740 -3.12737 -1.07008 1.09226 -1.01347 1.04382 -3.07703 1.03888 3.09617 -1.02467 -3.13570 -1.00896 1.02149 1.02651 -3.12994 -1.09949 -1.01438 1.11236 -3.14038 3.09608 -1.08594 1.06125 -1.07517 1.02599 -3.11000 0.97016 3.07132 -1.06468 3.13811 -1.01902 1.01362 1.02305 -3.13408 -1.10144 -1.01681 1.10924 -3.14130 3.14127 1.04527 -1.04641 1.01812 -1.07788 3.11362 -1.01893 -3.11493 1.07657 -3.13951 1.04607 -1.04396 1.01775 -1.07985 3.11330 -1.01728 -3.11488 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0.00002 0.00001 -0.00001 0.00000 -0.00189 -0.00178 -0.00211 0.00229 0.00231 0.00239 -0.00068 -0.00094 -0.00094 0.00095 0.00104 0.00096 0.00096 0.00209 0.00193 0.00103 0.00101 0.00115 0.00109 0.00106 0.00120 0.00108 0.00105 0.00119 0.00038 0.00037 0.00039 0.00024 0.00023 0.00025 0.00023 0.00021 0.00024 -0.00026 -0.00041 -0.00023 -0.00030 -0.00044 -0.00027 -0.00014 -0.00029 -0.00011 0.00028 0.00028 0.00022 0.00033 0.00033 0.00027 0.00022 0.00022 0.00017 -0.00019 -0.00018 -0.00019 -0.00028 -0.00027 -0.00028 -0.00027 -0.00025 -0.00027 0.00006 0.00006 0.00002 0.00007 0.00008 0.00004 0.00009 0.00009 0.00005 0.00011 0.00013 0.00008 0.00007 0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00017 0.00019 0.00039 -0.00002 -0.00014 -0.00017 -0.00008 0.00004 -0.00001 -0.00006 -0.00010 0.00017 0.00000 -0.00001 0.00000 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0.00000 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00112 0.00003 0.00151 -0.00010 -0.00096 -0.00030 -0.00020 0.00018 0.00011 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00009 -0.00002 0.00003 0.00001 -0.00002 0.00009 0.00015 -0.00017 -0.00025 0.00001 0.00013 0.00010 0.00017 -0.00006 -0.00009 -0.00006 -0.00010 0.00015 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00214 -0.00212 -0.00249 0.00164 0.00163 0.00173 0.00009 -0.00021 -0.00009 0.00118 0.00119 0.00108 0.00199 0.00349 0.00313 0.00057 0.00047 0.00071 0.00052 0.00042 0.00066 0.00056 0.00045 0.00069 0.00026 0.00028 0.00027 0.00028 0.00029 0.00029 0.00027 0.00029 0.00028 -0.00028 -0.00028 -0.00021 -0.00033 -0.00034 -0.00026 -0.00021 -0.00022 -0.00014 -0.00010 -0.00009 -0.00011 -0.00003 -0.00002 -0.00004 -0.00014 -0.00012 -0.00014 -0.00028 -0.00026 -0.00026 -0.00030 -0.00028 -0.00029 -0.00030 -0.00028 -0.00028 0.00008 0.00009 0.00006 0.00010 0.00010 0.00008 0.00005 0.00006 0.00004 4.27654 3.62055 4.32956 3.61203 3.30223 3.02394 1.87872 2.90612 2.92953 2.09332 2.09272 2.89924 2.92674 2.09298 2.09259 2.08134 2.08371 2.08596 2.08778 2.91814 2.09456 2.09442 2.91811 2.09613 2.09456 2.08839 2.08997 2.09005 2.08873 2.09037 2.08989 1.71537 1.66909 1.83618 1.72002 2.07453 1.83333 1.98036 1.98752 1.98052 1.94016 1.91902 1.91759 1.90687 1.91010 1.86867 1.94497 1.91193 1.91832 1.90659 1.91424 1.86607 1.89204 1.86741 1.87667 1.95621 1.94751 1.92024 1.97621 1.86118 1.80466 1.94906 1.95822 1.90654 1.95704 1.90798 1.90821 1.91423 1.91350 1.86035 1.95787 1.91120 1.90800 1.91148 1.91200 1.86074 1.94102 1.93788 1.93786 1.88221 1.88186 1.88048 1.94239 1.93862 1.93610 1.88236 1.88208 1.87972 -2.98609 -1.09712 1.05631 -3.03978 1.13043 -0.93187 -1.94564 2.53204 0.35037 1.45256 -0.69785 -2.70725 2.91526 -1.47664 0.70052 -3.12680 -1.06961 1.09297 -1.01295 1.04423 -3.07637 1.03944 3.09662 -1.02398 -3.13544 -1.00868 1.02176 1.02679 -3.12964 -1.09920 -1.01411 1.11265 -3.14010 3.09581 -1.08622 1.06104 -1.07550 1.02566 -3.11026 0.96995 3.07110 -1.06482 3.13801 -1.01910 1.01352 1.02302 -3.13410 -1.10148 -1.01695 1.10912 -3.14144 3.14099 1.04501 -1.04668 1.01781 -1.07817 3.11333 -1.01923 -3.11521 1.07629 -3.13943 1.04616 -1.04390 1.01784 -1.07975 3.11338 -1.01723 -3.11482 1.07831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.009821 0.002840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.510127e-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 R31 1 1 2 2 3 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 3 9 4 5 32 8 10 14 15 9 11 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 2.263 1.9157 2.291 1.9113 1.7474 1.6001 0.9942 1.5379 1.5502 1.1077 1.1074 1.5342 1.5488 1.1076 1.1074 1.1014 1.1027 1.1038 1.1048 1.5442 1.1084 1.1083 1.5442 1.1092 1.1084 1.1051 1.106 1.106 1.1053 1.1062 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 3 3 1 1 1 2 2 4 3 8 8 8 10 10 14 9 9 9 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 6 6 6 12 12 22 7 7 7 13 13 24 10 10 10 26 26 27 11 11 11 29 29 30 1 2 3 3 3 3 3 3 4 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 2 4 5 4 5 5 32 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 98.3473 95.6301 105.1186 98.5554 118.9166 105.0597 113.4776 113.8664 113.4693 111.1648 109.9507 109.8693 109.2575 109.4393 107.0665 111.4437 109.5462 109.9101 109.2391 109.6789 106.9129 108.3973 107.0046 107.5395 112.0816 111.577 110.0158 113.2191 106.6414 103.4045 111.6765 112.2036 109.2278 112.1295 109.3186 109.3333 109.6771 109.636 106.5902 112.1761 109.5059 109.3227 109.5189 109.5489 106.6115 111.2138 111.0332 111.0297 107.8423 107.8216 107.7438 111.2937 111.0729 110.9285 107.8514 107.8356 107.7011 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 3 3 3 1 2 5 10 10 10 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 11 11 11 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 5 6 18 19 1 4 5 7 20 21 32 32 32 1 18 19 1 18 19 1 18 19 12 22 23 12 22 23 12 22 23 2 20 21 2 20 21 2 20 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -170.9679 -62.7391 60.665 -174.2602 64.6752 -53.4913 -111.482 145.0871 20.0798 83.1585 -40.0521 -155.1761 166.918 -84.805 39.9578 -179.1851 -61.3111 62.5817 -58.0678 59.8062 -176.301 59.5237 177.3977 -58.7095 -179.6621 -57.8092 58.5268 58.8148 -179.3322 -62.9962 -58.1195 63.7334 -179.9306 177.3925 -62.2197 60.8052 -61.6026 58.7851 -178.19 55.586 175.9737 -61.0014 179.8005 -58.3855 58.0763 58.6164 -179.5696 -63.1079 -58.2591 63.5549 -179.9833 179.9816 59.8898 -59.955 58.3338 -61.7581 178.3971 -58.3806 -178.4724 61.6828 -179.8808 59.9356 -59.8144 58.3127 -61.8709 178.379 -58.286 -178.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 223.18816099999987 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,11.4/rA:32SSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.423855 0.000000 2.098832 2.102153 0.000000 3.033737 3.035093 1.625758 0.000000 2.972022 2.973281 1.507415 2.585116 0.000000 2.794310 6.197860 4.532507 4.949661 4.921513 0.000000 6.188425 2.782779 4.533290 4.952845 4.925514 8.931204 0.000000 1.816883 4.961675 3.111626 3.520530 3.479405 1.528593 7.609879 0.000000 4.954603 1.803711 3.112806 3.523609 3.483679 7.610345 1.528582 6.222815 0.000000 4.194525 7.507578 5.663032 5.866968 5.828394 1.531108 10.171336 2.561605 8.775739 0.000000 7.499468 4.181965 5.664217 5.848876 5.853047 10.171230 1.531097 8.775380 2.561485 11.321460 0.000000 5.307674 8.715099 6.999233 7.276735 7.210260 2.520059 11.442566 3.899275 10.099997 1.521184 12.659237 0.000000 8.705180 5.296545 7.000342 7.225343 7.265008 11.441489 2.520189 10.098830 3.899340 12.658267 1.521339 13.950733 0.000000 2.986467 6.331018 4.845725 5.111841 5.518943 1.097589 9.076892 2.159197 7.825058 2.153107 10.362122 2.764452 11.570864 0.000000 2.951671 6.303018 4.823980 5.548010 5.098576 1.097863 9.056048 2.153640 7.806767 2.150430 10.354525 2.700875 11.575238 1.762904 0.000000 6.326388 2.977733 4.846754 5.570160 5.109251 9.086996 1.097635 7.832768 2.159626 10.373426 2.152691 11.584311 2.764012 9.274846 9.079289 0.000000 6.287806 2.943216 4.825104 5.109737 5.504174 9.046947 1.097939 7.798943 2.154072 10.344530 2.150066 11.565178 2.700372 9.059787 9.203228 1.763141 0.000000 2.396857 5.141832 3.204005 3.071402 3.705217 2.162457 7.658444 1.094951 6.229528 2.820712 8.729819 4.239922 10.086850 2.499350 3.062682 8.029009 7.803316 0.000000 2.393369 5.144767 3.201730 3.771634 3.063263 2.162590 7.666933 1.094990 6.236915 2.793761 8.749718 4.179809 10.123416 3.066895 2.512056 7.837537 8.005056 1.767223 0.000000 5.146678 2.387704 3.208626 3.776105 3.073852 7.674023 2.161010 6.242981 1.094975 8.746354 2.817469 10.105114 4.237208 8.036405 7.826202 2.499108 3.062065 6.308346 6.064459 0.000000 5.136636 2.384091 3.206633 3.076268 3.712329 7.659817 2.160754 6.230997 1.094871 8.741113 2.790431 10.114780 4.176819 7.822627 8.005141 3.065877 2.511188 6.045071 6.306001 1.765713 0.000000 4.472744 7.625543 5.703152 6.002255 5.579929 2.163551 10.207666 2.774138 8.776973 1.096062 11.292381 2.146367 12.670564 3.062018 2.524228 10.374329 10.494634 3.120502 2.557378 8.610939 8.781682 0.000000 4.530584 7.700772 5.787410 5.681837 6.041703 2.163006 10.287560 2.833185 8.860429 1.095955 11.369349 2.151930 12.731369 2.479990 3.059158 10.601135 10.424600 2.651505 3.171854 8.874985 8.689563 1.765324 0.000000 7.614693 4.460143 5.704770 5.579503 5.972342 10.199650 2.163659 8.770340 2.774159 11.283221 1.096086 12.661386 2.146353 10.355282 10.496536 3.061832 2.523956 8.588204 8.784128 3.117149 2.553919 11.281364 11.225297 0.000000 7.698468 4.517923 5.788954 6.078884 5.690618 10.296529 2.163143 8.867552 2.833255 11.379663 1.095938 12.743623 2.151974 10.599033 10.443606 2.479705 3.059012 8.866178 8.705674 2.648155 3.168697 11.244793 11.463384 1.765304 0.000000 6.255813 9.626282 7.817589 7.992910 7.926403 3.471453 12.315163 4.710847 10.930199 2.159416 13.478249 1.094580 14.809107 3.759261 3.714223 12.486626 12.471879 4.925130 4.864292 10.885750 10.898023 2.475875 2.477959 13.440902 13.524321 0.000000 5.404949 8.790290 7.185504 7.690905 7.311728 2.783451 11.533327 4.189718 10.239180 2.169822 12.794325 1.094666 14.051033 3.145852 2.508836 11.571326 11.687708 4.766439 4.358026 10.203952 10.369137 2.499930 3.069555 12.888924 12.844052 1.771820 0.000000 5.450634 8.854866 7.253304 7.444052 7.673507 2.778879 11.604340 4.228901 10.311718 2.169133 12.863548 1.094673 14.106436 2.572071 3.042570 11.775396 11.623719 4.473305 4.748035 10.430162 10.292105 3.065261 2.510351 12.841126 13.038302 1.772184 1.774922 0.000000 9.617208 6.244059 7.818915 7.937075 7.985763 12.314182 3.471577 10.929226 4.710902 13.477375 2.159595 14.809198 1.094553 12.472792 12.482476 3.758783 3.713701 10.867259 10.907465 4.921985 4.860993 13.450778 13.511565 2.475869 2.477996 15.634528 14.936423 14.992344 0.000000 8.775570 5.394863 7.186374 7.311934 7.662724 11.524167 2.783510 10.231578 4.189725 12.784190 2.169941 14.040786 1.094668 11.549582 11.689625 3.145454 2.508196 10.179282 10.371405 4.763997 4.355343 12.889032 12.822678 2.499928 3.069586 14.925559 14.172807 14.111921 1.771834 0.000000 8.847703 5.440542 7.254197 7.703566 7.445953 11.610404 2.779002 10.316080 4.228995 12.870800 2.169210 14.115726 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4.742748 10.396011 2.201365 11.270710 1.105317 9.754604 8.590639 3.810512 3.816725 9.355508 8.111799 4.959927 4.960172 10.092566 11.098516 2.527328 2.527210 12.138339 10.780041 11.732197 0.000000 6.508264 5.571928 6.373573 8.068425 6.246219 8.548044 2.832398 7.955575 4.254531 9.865684 2.199230 10.674608 1.106180 8.887002 7.909812 3.160535 2.611903 8.754676 7.738626 4.829665 4.491738 9.749828 10.555751 2.547326 3.108234 11.634241 10.205849 10.982657 1.787451 0.000000 5.823163 5.592362 5.729383 7.476750 5.296990 7.515785 2.829122 6.942389 4.249300 8.683640 2.197209 9.509665 1.105925 8.038124 6.828231 2.603976 3.157656 7.817855 6.542650 4.475731 4.828475 8.421178 9.426748 3.107180 2.544480 10.393622 9.008491 9.959958 1.787065 1.786233 0.000000 3.995658 3.586125 2.329277 0.994178 2.952200 5.653887 5.751618 4.172955 4.700830 6.382255 6.918749 7.869696 8.096733 5.911465 6.291416 5.463561 6.291509 3.616024 4.226299 4.305247 5.332828 6.420982 6.058148 7.394811 6.699518 8.495331 8.368683 8.091724 8.953536 8.529279 7.930051 0.000000 0.7016845 0.2113621 0.1787151 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 38553 LenC2= 6891 LenP2D= 20098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 176 176 176 176 176 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1602.54199732722 -1601.83125798927 0.710739337951 -1602.77074463304 -0.939486643768 -1603.04094595778 -0.270201324739 -1603.13144770970 -0.090501751924 -1603.15567833413 -0.024230624428 -1603.15931563772 -0.003637303590 -1603.15958080194 -0.000265164216 -1603.15959320032 -0.000012398387 -1603.15993524348 -0.000342043160 -1603.15993438788 0.000000855601 -1603.15993536341 -0.000000975531 -1603.15993556011 -0.000000196696 -1603.15993558543 -0.000000025321 -1603.15993558632 -0.000000000889 -1603.15993558641 -0.000000000095 -1603.15993558641 0.000000000002 -1603.15993559 17 1.599018885975e+03 -6.095387602696e+03 1.740276787258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379750. IVT= 132662 IEndB= 132662 NGot= 2818572288 MDV= 2646786971 LenX= 2646786971 LenY= 2646749666 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76754048e-01 -5.76142831e-01 -8.51331833e-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 31 32 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014347710 0.065205741 -0.016946871 -0.015924257 0.077584888 -0.011221155 0.001323216 0.011339051 0.002401531 0.005873113 -0.027779347 -0.058838037 -0.000301410 -0.058309211 0.081619532 -0.007343775 0.011232175 -0.000143266 0.006005737 0.009445725 -0.002399235 0.014296297 -0.034172767 0.001803139 -0.014210254 -0.034435944 0.005545471 -0.005870056 -0.003008837 0.000674276 0.005664341 -0.002599047 0.000381295 0.004128118 -0.000325764 -0.000485760 -0.004012525 -0.000448389 0.000422982 0.000291580 0.004519315 -0.005240466 0.000695636 0.005196327 0.004690994 0.000422876 0.004622961 0.004615605 -0.000339928 0.004810922 -0.004991588 0.000072940 -0.004142963 -0.004624612 -0.000195852 -0.003632936 0.005113535 -0.000147000 -0.004197231 0.005412452 -0.003397280 -0.005657160 -0.006571274 -0.001472190 -0.005488278 0.005645014 -0.000756392 -0.005854937 -0.005264478 0.001433744 -0.006261734 -0.005241695 0.000605260 -0.005221703 0.005863671 0.006554962 -0.002923338 0.000251153 0.000968302 0.004754721 0.005158853 0.001763274 0.004658898 -0.005343264 -0.006558073 -0.002877533 0.000030839 -0.000973272 0.004201180 -0.005663172 -0.001801105 0.005148604 0.004709836 -0.001143735 -0.005383388 -0.001365304 0.081619532 0.017627622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1603.21940148758 -1603.21946360842 -0.000062120836 -1603.21946343379 0.000000174623 -1603.21976369765 -0.000300263860 -1603.21976145917 0.000002238480 -1603.21976422891 -0.000002769740 -1603.21976423963 -0.000000010713 -1603.21976428365 -0.000000044025 -1603.21976428431 -0.000000000658 -1603.21976428455 -0.000000000243 -1603.21976428457 -0.000000000020 -1603.21976428454 0.000000000032 -1603.21976428 12 1.597505475034e+03 -6.087391711122e+03 1.737481731439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379750. IVT= 132662 IEndB= 132662 NGot= 2818572288 MDV= 2646786971 LenX= 2646786971 LenY= 2646749666 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -88.102441 -88.100720 -76.489859 -18.800697 -18.760592 -9.936030 -9.933679 -9.908629 -9.903093 -9.897830 -9.895310 -9.888659 -9.882512 -7.702743 -7.700878 -6.461522 -5.726649 -5.724309 -5.721614 -5.719821 -5.711371 -5.709946 -4.678228 -4.677234 -4.677059 -0.956082 -0.888854 -0.746323 -0.740326 -0.702121 -0.692298 -0.646173 -0.626478 -0.579477 -0.552864 -0.534729 -0.528974 -0.521600 -0.449107 -0.435107 -0.426105 -0.405153 -0.388436 -0.386316 -0.383562 -0.381457 -0.373052 -0.361516 -0.349329 -0.335210 -0.325675 -0.324807 -0.316151 -0.310056 -0.305952 -0.300521 -0.291248 -0.289573 -0.284212 -0.282630 -0.276306 -0.253138 -0.243143 -0.218751 -0.217340 -0.114586 -0.042543 -0.027169 -0.015158 0.010800 0.042297 0.063599 0.084389 0.086279 0.095838 0.107367 0.121480 0.128197 0.129306 0.132107 0.146504 0.148860 0.154337 0.160905 0.171838 0.176687 0.177974 0.178544 0.180741 0.182881 0.189394 0.198014 0.224611 0.227796 0.230524 0.234767 0.247522 0.253763 0.263976 0.273243 0.287377 0.292259 0.294550 0.302136 0.303243 0.308656 0.328278 0.343010 0.344647 0.354620 0.372603 0.380317 0.390441 0.409255 0.423649 0.426330 0.436287 0.452928 0.458672 0.463493 0.481722 0.508007 0.520605 0.543685 0.551307 0.585253 0.596583 0.602335 0.611246 0.640093 0.667849 0.696508 0.705717 0.727879 0.749938 0.766093 0.802112 0.828876 0.858301 0.865318 0.865858 0.884240 0.922865 0.957696 0.974562 0.979704 0.993930 1.011447 1.022271 1.023305 1.052541 1.075769 1.082366 1.088416 1.100187 1.115299 1.130005 1.141433 1.147989 1.163538 1.170945 1.220610 1.231238 1.313184 1.379193 1.392841 1.537215 4.611937 4.660600 4.720348 5.096102 5.122970 5.132439 5.144947 5.160743 5.263998 6.180024 7.332774 7.375809 22.481952 22.483773 22.578411 22.582338 22.630295 22.635855 22.652534 22.660034 41.380827 41.461003 166.528402 191.560387 191.608457 121.096179 121.096167 106.132506 29.118749 29.119681 15.957465 15.957564 15.958213 15.959030 15.958142 15.959001 15.957720 15.957755 18.393485 18.393755 15.605735 17.452790 17.454066 17.460873 17.460941 17.474981 17.474516 14.671247 14.672549 14.673691 2.624238 2.829698 1.533886 1.521309 1.719779 1.650542 1.691977 1.787403 1.725718 1.680268 2.105708 1.232774 1.252894 1.816134 0.867387 1.278410 1.357710 1.481459 1.055978 1.110248 1.303781 1.314961 1.364500 1.466284 1.833000 1.358177 1.117746 1.213713 1.788985 1.321854 1.342023 1.067486 1.539418 1.140044 1.529664 2.106091 2.221976 2.182297 1.870434 1.929979 2.954821 2.405485 2.419894 2.076694 2.181052 2.062191 1.721289 1.059580 0.988633 1.023132 1.107903 1.029129 1.104645 1.095098 1.218753 1.280605 1.241428 1.166486 1.193038 0.826521 0.996090 1.113879 1.219099 1.132251 1.243532 1.070420 1.093370 1.431829 1.299183 1.608880 1.636587 1.368118 1.363371 1.182294 1.220350 1.075348 1.323133 1.305672 1.681039 1.344067 1.566630 1.475057 1.650447 1.621307 1.690410 1.263159 2.113897 1.508901 2.075178 2.403515 2.407859 2.472134 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74114 1.22720 0.97942 1.00757 1.08546 0.90511 1.79269 1.79207 1.80789 0.21215 0.21275 0.20979 0.61932 0.60120 0.81568 0.48498 0.62280 0.87166 0.74113 1.22721 0.97946 1.00733 1.08237 0.90329 1.78868 1.80833 1.79575 0.21274 0.21006 0.21217 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-9.4808 -0.9434 2.6062 6.8196 53.7658 75.9336 251.0819 29.4541 29.3376 73.6116 22.4573 14.3492 48.2641 -1.8892 -6039.3856 -808.3936 -1792.0603 -162.4543 -241.4774 -205.5844 -246.6585 -304.0345 -318.9440 -1217.3016 -1348.3967 -353.8351 -129.2123 -101.2127 -56.5785 0 -1603.2197643 4.834E-9 1.279E-5 9.675152,-2.6264234,-7.0487286,-0.7014253,1.9376226,5.0701741 C01 [X(C8H19O2P1S2)] 0.2546318 -0.1001251 0.3210272 @ 0.000002614 0.000036017 0.000004304 -0.000022896 -0.000027142 -0.000021048 -0.000007903 0.000025202 -0.000011104 0.000051031 -0.000030655 0.000018234 0.000004159 -0.000001710 0.000026660 -0.000003849 0.000005276 -0.000005637 -0.000009384 0.000001527 0.000003712 0.000028365 -0.000040172 0.000031431 0.000002519 0.000001904 -0.000003284 0.000004999 0.000001522 0.000009389 -0.000004385 -0.000000263 0.000000812 -0.000004672 -0.000005967 0.000003506 0.000001810 -0.000000403 -0.000008892 -0.000005028 -0.000007865 0.000007255 0.000003359 0.000002308 0.000005862 -0.000005520 -0.000004649 -0.000006062 -0.000002347 -0.000000636 -0.000006171 -0.000001756 0.000008196 -0.000006142 -0.000001654 0.000009071 -0.000005453 0.000003961 -0.000000149 0.000002535 0.000001391 0.000007684 -0.000002717 -0.000004102 -0.000001484 0.000002966 0.000000140 0.000001935 0.000007855 0.000000362 0.000001277 -0.000006020 0.000001111 0.000001627 -0.000007621 -0.000003949 -0.000000720 0.000006673 -0.000002578 -0.000000456 0.000003209 0.000000113 -0.000000156 0.000009922 -0.000000412 -0.000001261 -0.000009384 0.000000209 -0.000001901 -0.000003650 -0.000004929 0.000001180 -0.000004881 -0.000020781 0.000020862 -0.000036259 223.18816099999987 AuxInfo=1/0/N:12,10,6,8,4,5,3,1;13,11,7,9,2/CRV:6.1;5.1/rA:32SS1POO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000155869 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H19O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.18816099999987 0 1 AuxInfo=1/0/N:12,10,6,8,4,5,3,1;13,11,7,9,2/CRV:6.1;5.1/rA:32SS1POO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22404.inp" -scrdir="/scratch/" chk=000155869-Freq.chk nprocshared=12 mem=21GB #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 000155869 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 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000174 0.000054 0.123500 0.030214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.1846674910 192 424 192 65 65 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 32 32 32 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 0 0 223.18816099999987 AuxInfo=1/0/N:12,10,6,8,4,5,3,1;13,11,7,9,2/CRV:6.1;5.1/rA:32SS1POO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615788 0.000000 2.262984 2.290954 0.000000 3.057949 3.222135 1.747402 0.000000 3.344149 3.275627 1.600127 2.806497 0.000000 2.809755 6.382794 4.592974 4.824413 5.156807 0.000000 4.493744 2.884305 3.732677 5.368256 3.738675 6.964543 0.000000 1.915717 5.158978 3.170138 3.379934 3.733782 1.537891 5.991847 0.000000 4.566310 1.911339 3.124235 4.508737 3.199567 7.196030 1.534215 5.987023 0.000000 4.236954 7.690967 5.701989 5.692215 6.034863 1.550248 8.286962 2.547538 8.456705 0.000000 5.842383 4.285737 4.999908 6.652113 4.589482 8.094260 1.548757 7.159217 2.547514 9.324880 0.000000 5.371306 8.948576 7.087711 7.135216 7.462811 2.567388 9.384400 3.927736 9.707934 1.544223 10.392351 0.000000 6.336939 5.449096 5.985074 7.710511 5.602667 8.302748 2.566849 7.615432 3.926550 9.529475 1.544217 10.418119 0.000000 2.956209 6.483821 4.943997 5.014614 5.786552 1.107748 7.309675 2.180548 7.516493 2.182463 8.553378 2.797715 8.765512 0.000000 2.968752 6.520229 4.867751 5.447053 5.297474 1.107424 6.647329 2.179261 7.109271 2.184577 7.668489 2.794896 7.688451 1.781447 0.000000 3.679955 3.081816 3.244039 4.972716 3.210199 5.969311 1.107576 5.066386 2.171997 7.267650 2.180787 8.338240 2.795330 6.382475 5.599438 0.000000 4.674715 3.033761 4.267971 5.812811 4.601716 7.212384 1.107363 6.371056 2.176510 8.632457 2.186315 9.632756 2.799275 7.409108 6.863947 1.779492 0.000000 2.473287 5.272231 3.269730 2.885341 3.970245 2.202654 6.569589 1.101393 6.323896 2.832563 7.801043 4.269514 8.410826 2.546648 3.109850 5.746565 6.954244 0.000000 2.481746 5.315939 3.155324 3.600766 3.213218 2.197329 5.808545 1.102673 5.826084 2.835807 6.801529 4.265119 7.259112 3.107325 2.531449 4.844209 6.355159 1.805639 0.000000 4.712935 2.465784 2.939117 4.275370 2.520925 7.144203 2.196209 5.832756 1.103837 8.264975 2.835958 9.595060 4.266359 7.595998 7.107486 2.525772 3.105637 6.126041 5.502097 0.000000 5.556835 2.419275 4.064891 5.250193 4.168426 8.245888 2.203523 7.028159 1.104810 9.521683 2.832986 10.774942 4.269930 8.512193 8.175767 3.108520 2.553660 7.301853 6.900162 1.800641 0.000000 4.547309 7.834350 5.717819 5.833188 5.749406 2.183736 8.205150 2.768439 8.386947 1.108396 9.104810 2.183078 9.302544 3.095816 2.537969 7.162546 8.673619 3.151170 2.603396 8.073288 9.472543 0.000000 4.540705 7.807350 5.787814 5.439533 6.208218 2.183870 8.750835 2.774398 8.737277 1.108320 9.861780 2.182491 10.209154 2.530633 3.097281 7.790135 9.110711 2.606367 3.171445 8.510021 9.766976 1.777195 0.000000 6.664941 4.560837 5.657634 7.207000 5.320735 9.057282 2.185470 8.069261 2.778053 10.317239 1.109228 11.410477 2.181652 9.461453 8.676837 3.096850 2.542206 8.637946 7.755006 3.171712 2.608934 10.126133 10.806449 0.000000 6.000661 4.586893 4.925096 6.542002 4.173128 8.094158 2.182478 7.076952 2.772392 9.198152 1.108393 10.333005 2.181418 8.671930 7.707381 2.529552 3.098269 7.691484 6.567809 2.607183 3.153926 8.859731 9.711444 1.778168 0.000000 6.335730 9.860885 7.900484 7.838431 8.167898 3.531840 10.320142 4.741938 10.598542 2.200227 11.283938 1.105138 11.323373 3.812711 3.811465 9.265949 10.626169 4.958706 4.957898 10.410114 11.672898 2.528192 2.527818 12.313652 11.153490 0.000000 5.494408 9.084679 7.303035 7.601341 7.591068 2.831405 9.188175 4.252636 9.680104 2.198575 10.098806 1.105970 9.969046 3.162222 2.605551 8.113823 9.413073 4.829309 4.474733 9.601743 10.758061 2.547866 3.108443 11.146071 10.065191 1.787034 0.000000 5.489120 9.061292 7.358101 7.301692 7.945754 2.831886 9.681268 4.256484 9.986744 2.198563 10.789877 1.106013 10.824531 2.608960 3.156163 8.675871 9.819666 4.490735 4.828968 9.973537 11.019541 3.108884 2.546686 11.770872 10.826308 1.786834 1.786621 0.000000 7.368645 6.402015 6.916757 8.634459 6.368208 9.235978 3.531776 8.551765 4.742748 10.396011 2.201366 11.270711 1.105316 9.754604 8.590639 3.810512 3.816725 9.355507 8.111800 4.959927 4.960173 10.092566 11.098516 2.527329 2.527210 12.138339 10.780040 11.732196 0.000000 6.508264 5.571928 6.373573 8.068425 6.246219 8.548043 2.832398 7.955575 4.254531 9.865685 2.199230 10.674608 1.106180 8.887002 7.909811 3.160534 2.611903 8.754675 7.738626 4.829665 4.491738 9.749829 10.555751 2.547326 3.108234 11.634242 10.205849 10.982657 1.787451 0.000000 5.823163 5.592362 5.729383 7.476751 5.296990 7.515785 2.829121 6.942389 4.249300 8.683641 2.197209 9.509665 1.105925 8.038124 6.828231 2.603976 3.157657 7.817855 6.542650 4.475731 4.828475 8.421178 9.426748 3.107180 2.544480 10.393623 9.008491 9.959958 1.787065 1.786233 0.000000 3.995658 3.586125 2.329277 0.994177 2.952200 5.653887 5.751618 4.172955 4.700831 6.382255 6.918749 7.869697 8.096733 5.911464 6.291416 5.463561 6.291509 3.616023 4.226299 4.305247 5.332828 6.420982 6.058148 7.394811 6.699519 8.495331 8.368683 8.091723 8.953537 8.529279 7.930051 0.000000 C8H19O2PS2 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 0 0 223.18816099999987 AuxInfo=1/0/N:12,10,6,8,4,5,3,1;13,11,7,9,2/CRV:6.1;5.1/rA:32SS1POO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7016844 0.2113621 0.1787151 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= 38553 LenC2= 6891 LenP2D= 20098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 176 176 176 176 176 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1602.61328581474 -1601.74410427646 0.869181538281 -1602.76855779478 -1.024453518322 -1603.17164572350 -0.403087928716 -1603.18653917658 -0.014893453079 -1603.21728011467 -0.030740938094 -1603.21937139742 -0.002091282749 -1603.21960928544 -0.000237888017 -1603.21961938354 -0.000010098105 -1603.21961523804 0.000004145501 -1603.21957663265 0.000038605394 -1603.21961549250 -0.000038859854 -1603.21961792118 -0.000002428672 -1603.21961795767 -0.000000036498 -1603.21961796309 -0.000000005415 -1603.21961796374 -0.000000000656 -1603.21961796374 0.000000000008 -1603.21961796376 -0.000000000026 -1603.21961796 18 1.597505999986e+03 -6.087392734205e+03 1.737482448765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175380070. IVT= 132982 IEndB= 132982 NGot= 2818572288 MDV= 2646786651 LenX= 2646786651 LenY= 2646749346 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256569. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.34D-15 1.01D-09 XBig12= 3.93D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.34D-15 1.01D-09 XBig12= 1.83D+02 3.81D+00. 96 vectors produced by pass 2 Test12= 8.34D-15 1.01D-09 XBig12= 9.77D-01 1.86D-01. 96 vectors produced by pass 3 Test12= 8.34D-15 1.01D-09 XBig12= 2.66D-04 1.71D-03. 48 vectors produced by pass 4 Test12= 8.34D-15 1.01D-09 XBig12= 2.34D-08 2.05D-05. 5 vectors produced by pass 5 Test12= 8.34D-15 1.01D-09 XBig12= 1.81D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 8.34D-15 1.01D-09 XBig12= 2.53D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.964 9.375 144.775 2.862 -0.768 129.677 370.314 27.879 244.337 8.130 10.916 300.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074.800S 2017-08-31T16:05:03.000+02:00 -88.10242 -88.10070 -76.48985 -18.80072 -18.76058 -9.93603 -9.93367 -9.90863 -9.90309 -9.89782 -9.89529 -9.88866 -9.88250 -7.70273 -7.70086 -6.46152 -5.72663 -5.72429 -5.72160 -5.71980 -5.71135 -5.70993 -4.67822 -4.67723 -4.67705 -0.95609 -0.88885 -0.74632 -0.74031 -0.70211 -0.69229 -0.64617 -0.62647 -0.57948 -0.55286 -0.53473 -0.52897 -0.52159 -0.44910 -0.43511 -0.42610 -0.40515 -0.38843 -0.38630 -0.38356 -0.38145 -0.37304 -0.36151 -0.34932 -0.33521 -0.32567 -0.32480 -0.31615 -0.31005 -0.30595 -0.30052 -0.29125 -0.28957 -0.28421 -0.28263 -0.27631 -0.25313 -0.24313 -0.21873 -0.21732 -0.11458 -0.04254 -0.02717 -0.01514 0.01080 0.04232 0.06360 0.08439 0.08628 0.09584 0.10737 0.12148 0.12820 0.12931 0.13211 0.14651 0.14886 0.15434 0.16091 0.17184 0.17670 0.17798 0.17854 0.18074 0.18288 0.18939 0.19800 0.22460 0.22779 0.23052 0.23478 0.24752 0.25376 0.26397 0.27326 0.28737 0.29227 0.29455 0.30214 0.30326 0.30868 0.32828 0.34302 0.34465 0.35463 0.37262 0.38036 0.39044 0.40926 0.42366 0.42631 0.43629 0.45292 0.45868 0.46350 0.48173 0.50802 0.52060 0.54371 0.55131 0.58525 0.59660 0.60235 0.61124 0.64010 0.66786 0.69650 0.70573 0.72790 0.74994 0.76610 0.80212 0.82887 0.85831 0.86533 0.86587 0.88426 0.92287 0.95770 0.97457 0.97971 0.99395 1.01146 1.02227 1.02331 1.05255 1.07577 1.08237 1.08841 1.10019 1.11530 1.13001 1.14144 1.14799 1.16354 1.17095 1.22062 1.23124 1.31319 1.37920 1.39285 1.53722 4.61194 4.66058 4.72033 5.09611 5.12296 5.13243 5.14496 5.16078 5.26402 6.18002 7.33279 7.37582 22.48195 22.48379 22.57841 22.58235 22.63029 22.63587 22.65253 22.66005 41.38081 41.46101 166.52841 191.56041 191.60848 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 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.011272 0.006008 0.747303 -0.645610 -0.589054 -0.310269 -0.263128 -0.644933 -0.735279 -0.341024 -0.339477 -0.684265 -0.688180 0.213240 0.213383 0.223370 0.207054 0.288086 0.277509 0.306915 0.271937 0.199318 0.199545 0.191456 0.205149 0.220462 0.212370 0.212483 0.217587 0.210428 0.215672 0.390672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O C C C C C C C C 0.011272 0.006008 0.747303 -0.254938 -0.589054 0.116354 0.167296 -0.079338 -0.156427 0.057838 0.057128 -0.038950 -0.044493 0.00000 2.78410460e-01 1.81847577e-01 2.59265467e-01 2.31963889e+02 9.37475111e+00 1.44775225e+02 2.86186784e+00 -7.68125022e-01 1.29677312e+02 -8.8917 -7.5682 -5.7491 -0.0017 0.0002 0.0028 6.5492 21.8700 26.8864 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 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|A|A|A|A|A|A -4.2761 21.7191 26.4277 44.2481 47.3742 61.3796 93.6170 102.3542 111.7299 114.7798 147.1366 150.7907 159.0898 185.1127 213.7222 227.4714 234.2974 244.9385 281.2418 297.6495 315.5739 336.7457 377.3885 380.2494 416.0515 459.0364 658.4571 667.3704 674.6196 730.7061 739.4533 772.4678 787.0620 891.2331 891.9824 908.3483 915.4524 983.8070 1021.8876 1025.0075 1027.8286 1066.5871 1069.2602 1072.7131 1080.5477 1098.5978 1103.1751 1203.4413 1206.9327 1238.3132 1246.2114 1271.8584 1277.6324 1291.9313 1292.3194 1303.8583 1307.4197 1343.9944 1346.3567 1389.9381 1390.5374 1429.7620 1454.5369 1465.8428 1468.4692 1474.8137 1475.7882 1476.0981 1477.5788 1486.6311 1487.2494 2969.6561 2973.8602 2975.9729 2977.2906 2987.1255 2987.4098 3014.5941 3016.1915 3017.9108 3032.7979 3047.2001 3048.1748 3073.8952 3075.7007 3075.7674 3077.9218 3094.5428 3117.0428 3550.7827 4.3750 4.7638 4.1751 2.1166 3.9602 1.7982 2.6482 3.0276 2.9754 2.2634 3.9580 3.3712 5.3382 3.1524 3.5197 1.2091 1.1119 3.6175 5.6407 4.1418 2.5680 5.9656 4.1705 2.8697 4.8922 19.1668 7.1687 9.1191 7.3127 1.0787 1.0688 1.1709 1.1418 1.8309 1.8164 1.2215 1.1976 2.5584 2.1085 3.2539 3.8651 1.1656 2.5845 2.2879 1.2937 2.1845 2.2602 1.5045 1.4517 1.2043 1.2145 1.2063 1.2018 1.0629 1.0621 1.2979 1.2728 1.4781 1.5107 1.2088 1.2081 1.0872 1.0865 1.0773 1.0718 1.0563 1.0474 1.0620 1.0423 1.0779 1.0818 1.0587 1.0559 1.0368 1.0390 1.0590 1.0597 1.0925 1.0645 1.1005 1.0566 1.1035 1.1037 1.1009 1.0999 1.1012 1.0995 1.1071 1.1098 1.0658 0.0000 0.0013 0.0017 0.0024 0.0052 0.0040 0.0137 0.0187 0.0219 0.0176 0.0505 0.0452 0.0796 0.0636 0.0947 0.0369 0.0360 0.1279 0.2629 0.2162 0.1507 0.3986 0.3500 0.2445 0.4989 2.3795 1.8312 2.3930 1.9608 0.3394 0.3443 0.4117 0.4167 0.8569 0.8515 0.5938 0.5913 1.4589 1.2973 2.0142 2.4057 0.7813 1.7409 1.5511 0.8900 1.5534 1.6207 1.2838 1.2459 1.0881 1.1113 1.1497 1.1558 1.0452 1.0451 1.3001 1.2818 1.5730 1.6134 1.3760 1.3763 1.3094 1.3544 1.3638 1.3617 1.3537 1.3440 1.3633 1.3407 1.4035 1.4099 5.5008 5.5019 5.4102 5.4264 5.5675 5.5724 5.8496 5.7057 5.9056 5.7259 6.0372 6.0422 6.1287 6.1303 6.1379 6.1368 6.2465 6.3531 7.9170 0.3477 0.6239 0.3862 0.5414 0.4646 0.9375 1.0512 0.7651 0.4850 0.7023 2.8092 3.6793 4.4012 1.9777 10.1162 1.4170 0.2173 34.5370 1.0985 23.7545 44.0645 4.6901 27.5939 0.1397 13.3890 221.4880 89.1527 57.8086 63.7111 10.0094 11.7169 0.3138 0.0419 2.0423 5.8217 4.0229 2.6318 23.1213 96.1928 29.7464 5.4360 0.0540 0.5403 1.5454 3.7465 41.2121 10.1919 0.3517 2.0654 3.7909 8.9556 0.1943 0.3844 0.6608 0.6380 16.9304 11.6762 10.7375 3.3730 9.1460 8.0585 14.3978 8.6958 1.1490 1.7197 6.1613 10.3551 4.8118 13.2837 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