Gaussian 09 GINC-KIMIK2065 CBGUSER 000103498 EM64L-G09RevD.01 29-Jul-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 230.17629999999986 0 1 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16195.inp" -scrdir="/scratch/" chk=000103498.chk nprocshared=4 mem=3GB #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 000103498 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 16 16 14 12 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 15.9949146 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 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 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 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 1 1 2 2 3 3 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 4 5 11 16 7 27 10 31 8 25 26 8 9 17 10 18 12 13 19 20 14 15 14 21 15 22 23 24 28 29 30 1.456 1.4566 1.7458 1.7786 1.4303 0.972 1.4241 0.9724 1.4714 1.0186 1.0193 1.5453 1.5136 1.0981 1.534 1.096 1.3838 1.384 1.0954 1.0943 1.3949 1.395 1.3949 1.086 1.3949 1.0858 1.0863 1.0863 1.0917 1.092 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 11 7 10 8 8 25 2 2 2 8 8 9 6 6 6 7 7 10 7 7 12 3 3 3 8 8 19 1 1 14 9 9 14 9 9 15 11 11 12 11 11 13 1 1 1 28 28 29 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 5 11 16 11 16 16 27 31 25 26 26 8 9 17 9 17 17 7 10 18 10 18 18 12 13 13 8 19 20 19 20 20 14 15 15 14 21 21 15 22 22 12 23 23 13 24 24 28 29 30 29 30 30 119.7374 107.9462 107.8926 108.9122 106.9253 104.3853 107.4998 107.4868 109.834 109.8194 106.3567 110.0609 106.5556 106.8707 113.8139 109.7026 109.5718 109.1908 108.2037 105.8423 112.6291 111.1571 109.5488 119.2194 119.1956 121.585 109.6241 108.1023 107.6302 111.6128 111.7221 107.9985 119.9748 120.0308 119.9944 119.2089 121.4789 119.3122 119.212 121.7738 119.012 120.004 121.2166 118.778 119.9958 121.2543 118.7493 108.9801 108.0811 109.005 109.9229 110.8495 109.9444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 4 4 5 5 16 16 4 4 4 5 5 5 11 11 11 27 27 27 31 31 31 25 25 25 26 26 26 2 2 2 9 9 9 17 17 17 2 2 8 8 17 17 6 6 6 7 7 7 18 18 18 7 7 13 13 7 7 12 12 1 1 15 15 1 1 14 14 9 9 21 21 9 9 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 8 9 17 8 19 20 7 10 18 7 10 18 6 10 18 6 10 18 6 10 18 12 13 12 13 12 13 3 19 20 3 19 20 3 19 20 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 11 23 11 23 11 24 11 24 -155.3907 24.6238 -23.9296 156.0849 89.9974 -89.9881 -54.3318 65.098 -175.4321 175.6464 -64.9238 54.5461 60.3179 179.7477 -60.7824 70.1958 -165.9561 -48.8691 59.759 -178.3728 -61.9501 61.3049 -175.7846 -58.4321 -55.3246 67.5859 -175.0616 -57.4065 -177.6354 58.9943 -176.9279 62.8432 -60.5271 59.9122 -60.3167 176.313 115.2254 -64.7496 -123.2843 56.7407 -0.0531 179.972 59.6633 -60.078 178.8842 -179.5409 60.7178 -60.32 -55.2799 -175.0212 63.941 -179.9667 0.1394 0.0077 -179.8862 179.9807 0.5311 0.0064 -179.4432 -179.9719 -0.405 0.0136 179.5805 179.9861 0.2785 0.0006 -179.707 -0.0176 -179.5951 179.8786 0.3011 -0.0105 179.7044 179.4545 -0.8306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7541 LenP2D= 24462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.03D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00267 0.00352 0.00498 0.00599 0.00658 0.01016 0.01676 0.01777 0.02152 0.02153 0.02169 0.02182 0.02225 0.02248 0.02288 0.02341 0.02911 0.04202 0.04713 0.05432 0.05682 0.05808 0.06147 0.06409 0.06655 0.06696 0.08359 0.08769 0.08926 0.11979 0.12131 0.13736 0.14344 0.15324 0.15764 0.15960 0.15992 0.15999 0.16018 0.16053 0.16175 0.16700 0.16979 0.17819 0.18113 0.18365 0.20424 0.21783 0.22000 0.23156 0.23702 0.24692 0.24981 0.25081 0.25508 0.25996 0.28107 0.29060 0.31808 0.33470 0.34161 0.34364 0.34388 0.34590 0.34622 0.34680 0.34860 0.35242 0.35277 0.35324 0.35397 0.41435 0.41898 0.42551 0.42981 0.44654 0.46240 0.46506 0.47935 0.48147 0.49194 0.50403 0.52870 0.54470 0.67014 0.93159 RFO step: Lambda=-2.05609402D-07. 1 2 3 0.00155215 0.00000176 0.00000000 0.00000142 0.00000054 0.00000054 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 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 D72 D73 D74 D75 3.09337 3.09511 3.58429 3.62345 2.74607 1.92346 2.78249 1.87178 2.81105 1.93719 1.94498 2.98962 2.87681 2.10831 2.91200 2.09484 2.68049 2.68018 2.08853 2.09503 2.65234 2.65445 2.66976 2.07290 2.66806 2.06719 2.06979 2.07012 2.07586 2.07678 2.07590 2.14001 1.87996 1.86036 1.87549 1.85954 1.82506 1.78800 1.90447 1.97623 1.96681 1.91635 1.86756 1.91724 1.92592 1.96337 1.88482 1.90458 1.86121 1.98401 1.86080 1.97301 1.86911 1.90895 2.10817 2.08831 2.08670 1.95066 1.82073 1.93896 1.92387 1.93225 1.89363 2.05882 2.06539 2.15679 2.10817 2.09317 2.08145 2.10439 2.06443 2.11345 2.05254 2.09931 2.13046 2.05666 2.09895 2.12676 1.86869 1.82701 1.86830 1.95796 1.97322 1.95777 -2.68700 0.38615 -0.34978 2.72338 1.62181 -1.58823 -0.92707 1.15435 -3.04783 3.04412 -1.15765 0.92336 1.06120 -3.14057 -1.05955 0.45441 2.59056 -1.59202 1.29780 -2.90687 -0.86996 2.64666 -1.45050 0.65416 -1.44826 0.73778 2.84243 -0.66197 -2.85468 1.32486 -2.76903 1.32144 -0.78220 1.41131 -0.78140 -2.88504 2.62568 -0.51339 -1.57923 1.56488 0.51219 -2.62688 1.03824 -0.97812 -3.07343 -3.11990 1.14692 -0.94839 -1.03911 -3.05547 1.13240 3.10976 -0.06237 -0.03435 3.07670 -3.11131 0.07587 0.03277 -3.06324 3.10740 0.00974 0.03811 -3.05954 -3.10867 -0.00977 -0.03964 3.05926 0.00000 3.09682 -3.11125 -0.01443 0.00297 -3.09521 3.09769 -0.00049 -0.00006 -0.00009 0.00007 0.00003 -0.00001 -0.00006 -0.00003 -0.00004 -0.00007 0.00008 0.00011 -0.00003 0.00008 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00004 0.00008 -0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00018 0.00035 0.00023 0.00001 0.00021 -0.00007 -0.00001 -0.00016 -0.00007 -0.00010 0.00021 0.00001 -0.00005 -0.00007 -0.00007 -0.00007 -0.00002 -0.00001 0.00003 -0.00007 -0.00005 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00008 -0.00005 0.00001 0.00002 -0.00001 -0.00007 -0.00012 -0.00005 0.00027 0.00018 0.00004 -0.00002 0.00014 -0.00006 -0.00014 0.00005 0.00003 0.00015 0.00012 -0.00007 -0.00024 -0.00004 0.00008 -0.00001 -0.00006 0.00007 0.00011 0.00000 -0.00002 0.00006 -0.00001 -0.00014 -0.00006 -0.00007 0.00013 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00006 0.00002 -0.00016 0.00001 -0.00015 0.00009 0.00008 0.00010 -0.00037 -0.00034 -0.00029 -0.00026 -0.00033 -0.00030 -0.00001 0.00002 0.00006 -0.00011 -0.00008 -0.00003 -0.00009 -0.00006 -0.00002 -0.00076 -0.00086 -0.00078 -0.00012 0.00000 -0.00017 -0.00099 -0.00110 -0.00098 -0.00055 -0.00067 -0.00055 0.00109 0.00098 0.00106 0.00102 0.00091 0.00098 0.00104 0.00093 0.00101 0.00020 -0.00001 0.00017 -0.00003 0.00016 -0.00005 0.00009 -0.00002 0.00013 0.00020 0.00009 0.00024 0.00005 -0.00005 0.00009 -0.00017 -0.00008 0.00003 0.00012 0.00017 0.00024 -0.00004 0.00004 0.00005 0.00004 0.00003 0.00002 -0.00006 0.00003 -0.00003 0.00006 -0.00003 -0.00001 -0.00012 -0.00010 0.00004 -0.00006 -0.00004 -0.00013 -0.00002 -0.00006 0.00031 0.00013 -0.00001 -0.00020 -0.00004 -0.00006 -0.00008 0.00014 0.00023 -0.00016 0.00017 -0.00011 0.00007 0.00007 -0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00010 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00008 -0.00015 0.00007 0.00010 -0.00001 -0.00013 -0.00013 0.00017 0.00001 0.00015 -0.00010 -0.00020 0.00015 -0.00010 -0.00020 0.00018 0.00017 -0.00006 0.00004 0.00035 -0.00014 -0.00014 -0.00004 -0.00007 0.00006 0.00002 -0.00015 0.00023 -0.00003 -0.00020 0.00005 0.00011 0.00011 -0.00014 0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00007 -0.00007 -0.00003 0.00015 -0.00012 -0.00001 -0.00004 0.00005 0.00001 0.00006 -0.00004 0.00000 -0.00004 0.00001 -0.00158 -0.00147 -0.00151 -0.00140 -0.00154 -0.00143 -0.00012 -0.00009 -0.00006 -0.00026 -0.00023 -0.00020 -0.00031 -0.00028 -0.00026 -0.00010 -0.00039 -0.00015 -0.00356 -0.00373 -0.00349 0.00052 0.00032 0.00054 0.00052 0.00032 0.00054 -0.00029 -0.00020 0.00002 -0.00021 -0.00013 0.00010 -0.00042 -0.00033 -0.00011 -0.00055 -0.00074 -0.00084 -0.00103 -0.00063 -0.00082 -0.00006 -0.00013 -0.00016 -0.00021 -0.00028 -0.00032 -0.00050 -0.00057 -0.00061 -0.00001 -0.00002 0.00018 0.00017 0.00005 0.00012 -0.00014 -0.00006 0.00012 0.00012 0.00002 0.00001 -0.00010 -0.00004 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-0.00078 -0.00044 -0.00004 -0.00034 -0.00001 0.00080 0.00078 0.00108 0.00081 0.00078 0.00109 0.00062 0.00060 0.00090 -0.00036 -0.00075 -0.00067 -0.00107 -0.00047 -0.00086 0.00003 -0.00015 -0.00003 -0.00001 -0.00019 -0.00007 -0.00045 -0.00063 -0.00051 -0.00019 -0.00010 0.00021 0.00030 0.00022 0.00036 -0.00018 -0.00003 0.00018 0.00016 0.00005 0.00003 -0.00015 0.00000 -0.00001 0.00014 -0.00014 -0.00011 -0.00023 -0.00020 0.00008 -0.00008 -0.00007 -0.00022 3.09354 3.09524 3.58494 3.62381 2.74607 1.92347 2.78238 1.87171 2.81081 1.93726 1.94511 2.98968 2.87698 2.10816 2.91200 2.09485 2.68039 2.68017 2.08855 2.09503 2.65224 2.65438 2.66990 2.07289 2.66811 2.06717 2.06977 2.07010 2.07585 2.07675 2.07588 2.14017 1.87976 1.86045 1.87561 1.85951 1.82487 1.78775 1.90459 1.97652 1.96714 1.91630 1.86734 1.91752 1.92577 1.96302 1.88505 1.90477 1.86131 1.98417 1.86107 1.97263 1.86894 1.90899 2.10809 2.08830 2.08680 1.95062 1.82097 1.93891 1.92372 1.93228 1.89360 2.05886 2.06518 2.15696 2.10813 2.09322 2.08144 2.10435 2.06452 2.11338 2.05245 2.09954 2.13033 2.05656 2.09897 2.12684 1.86854 1.82708 1.86811 1.95804 1.97326 1.95788 -2.68895 0.38434 -0.35158 2.72171 1.61993 -1.58996 -0.92720 1.15428 -3.04782 3.04375 -1.15796 0.92313 1.06080 -3.14091 -1.05982 0.45355 2.58931 -1.59295 1.29412 -2.91060 -0.87362 2.64619 -1.45127 0.65372 -1.44829 0.73743 2.84243 -0.66117 -2.85390 1.32595 -2.76823 1.32223 -0.78111 1.41193 -0.78080 -2.88414 2.62532 -0.51415 -1.57990 1.56382 0.51173 -2.62774 1.03827 -0.97827 -3.07346 -3.11991 1.14673 -0.94846 -1.03956 -3.05610 1.13189 3.10958 -0.06247 -0.03414 3.07700 -3.11109 0.07623 0.03260 -3.06326 3.10758 0.00990 0.03816 -3.05952 -3.10883 -0.00977 -0.03966 3.05940 -0.00014 3.09671 -3.11148 -0.01463 0.00305 -3.09529 3.09762 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000025 0.006713 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.882637e-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 1 1 2 2 3 3 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 4 5 11 16 7 27 10 31 8 25 26 8 9 17 10 18 12 13 19 20 14 15 14 21 15 22 23 24 28 29 30 1.6369 1.6379 1.8967 1.9174 1.4532 1.0179 1.4724 0.9905 1.4875 1.0251 1.0292 1.582 1.5223 1.1157 1.541 1.1085 1.4185 1.4183 1.1052 1.1086 1.4036 1.4047 1.4128 1.0969 1.4119 1.0939 1.0953 1.0955 1.0985 1.099 1.0985 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 11 7 10 8 8 25 2 2 2 8 8 9 6 6 6 7 7 10 7 7 12 3 3 3 8 8 19 1 1 14 9 9 14 9 9 15 11 11 12 11 11 13 1 1 1 28 28 29 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 5 11 16 11 16 16 27 31 25 26 26 8 9 17 9 17 17 7 10 18 10 18 18 12 13 13 8 19 20 19 20 20 14 15 15 14 21 21 15 22 22 12 23 23 13 24 24 28 29 30 29 30 30 122.6137 107.7136 106.5909 107.4578 106.5436 104.5685 102.4449 109.1179 113.2298 112.6901 109.7988 107.0033 109.8497 110.3471 112.4927 107.992 109.1242 106.6397 113.6754 106.6159 113.045 107.0923 109.3749 120.7893 119.6512 119.5594 111.7646 104.3203 111.0941 110.2296 110.7095 108.4973 117.9615 118.3382 123.575 120.7892 119.9298 119.2582 120.5724 118.2831 121.0918 117.6021 120.2816 122.0664 117.8377 120.2608 121.8546 107.068 104.6801 107.0459 112.1829 113.0569 112.1717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 D72 D73 D74 4 4 5 5 16 16 4 4 4 5 5 5 11 11 11 27 27 27 31 31 31 25 25 25 26 26 26 2 2 2 9 9 9 17 17 17 2 2 8 8 17 17 6 6 6 7 7 7 18 18 18 7 7 13 13 7 7 12 12 1 1 15 15 1 1 14 14 9 9 21 21 9 9 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 8 9 17 8 19 20 7 10 18 7 10 18 6 10 18 6 10 18 6 10 18 12 13 12 13 12 13 3 19 20 3 19 20 3 19 20 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 11 23 11 23 11 24 11 -153.9538 22.1249 -20.0408 156.038 92.9226 -90.9986 -53.1174 66.1391 -174.6276 174.415 -66.3284 52.9048 60.8023 -179.9412 -60.7079 26.036 148.4284 -91.2158 74.3585 -166.5515 -49.8449 151.6422 -83.1074 37.4806 -82.9789 42.2715 162.8595 -37.9283 -163.5612 75.9091 -158.654 75.7132 -44.8165 80.8621 -44.7708 -165.3005 150.4405 -29.4152 -90.4832 89.6612 29.3465 -150.5091 59.4867 -56.0422 -176.0946 -178.7573 65.7138 -54.3386 -59.5366 -175.0655 64.882 178.1762 -3.5738 -1.9681 176.2819 -178.2647 4.3469 1.8779 -175.5105 178.0409 0.5582 2.1837 -175.299 -178.1139 -0.5598 -2.2713 175.2828 0.0 177.4348 -178.2617 -0.8268 0.1702 -177.3426 177.4845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17629999999986 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578906 0.000000 7.826193 4.857404 0.000000 1.456044 6.948313 8.447205 0.000000 1.456608 7.180605 8.730624 2.519086 0.000000 8.219149 2.841310 2.822988 8.730394 8.969207 0.000000 6.027143 1.430303 3.802060 6.622729 6.643396 2.459218 0.000000 6.799876 2.439276 2.418345 7.330971 7.609898 1.471377 1.545310 0.000000 4.513585 2.360159 4.401476 5.152411 5.172326 3.829017 1.513558 2.562733 0.000000 6.794461 3.808889 1.424093 7.514563 7.581465 2.434780 2.562253 1.533960 3.110700 0.000000 1.745845 4.884843 6.341978 2.595103 2.611160 6.501013 4.281297 5.105048 2.767740 5.217323 0.000000 4.023636 3.389983 5.172262 4.979881 4.346260 4.828166 2.500112 3.639268 1.383789 3.793974 2.416115 0.000000 4.024097 2.943914 4.717965 4.326532 4.998062 4.424127 2.500007 3.081515 1.384023 3.689473 2.416032 2.415908 0.000000 2.725295 4.547441 6.101619 3.844826 2.968430 6.098498 3.781908 4.799846 2.396785 4.817279 1.394919 1.394914 2.789666 0.000000 2.726096 4.225479 5.721405 2.950090 3.860518 5.783829 3.781874 4.391957 2.396996 4.735275 1.394972 2.789829 1.394881 2.416049 0.000000 1.778551 7.510176 7.626168 2.621938 2.606406 8.619513 6.694306 7.155762 5.246115 6.791954 2.784615 4.768873 4.769407 3.570580 3.571246 0.000000 6.478181 2.040420 4.116036 7.241403 6.893196 2.704725 1.098133 2.176716 2.147163 2.811142 4.763046 2.562770 3.400939 3.955611 4.543786 7.125752 0.000000 6.711277 2.710593 2.635798 7.042989 7.685554 2.060763 2.193604 1.096039 2.842931 2.163210 5.090388 4.110824 2.838667 5.084739 4.124654 7.056724 3.092580 0.000000 7.215002 4.137793 2.048748 8.085682 7.824027 2.704945 2.839319 2.188785 3.503802 1.095409 5.642713 3.873034 4.380898 4.982976 5.387098 7.214662 2.645832 3.083658 0.000000 5.884330 4.160732 2.041907 6.646777 6.714972 3.403168 2.837377 2.189272 2.809102 1.094258 4.410672 3.335892 3.223168 4.114097 4.023069 5.748221 3.188246 2.548318 1.771461 0.000000 4.872001 3.648420 5.358737 5.933857 4.955244 4.867358 2.718543 3.896812 2.159549 3.942323 3.395535 1.085976 3.404616 2.146710 3.875747 5.545383 2.314504 4.599494 3.716226 3.661604 0.000000 4.869382 2.876134 4.561713 4.930368 5.947867 4.133846 2.723357 2.924548 2.162653 3.772373 3.393226 3.406324 1.085790 3.875314 2.143297 5.546273 3.782852 2.330315 4.624157 3.487906 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-0.66599 0.10813 -0.34330 -0.64854 -0.07511 0.17030 -0.26644 0.11115 -0.25712 -0.11297 0.44234 0.07099 -0.17771 0.13923 -0.21751 -0.05738 0.06941 0.13918 0.08425 0.02356 0.33760 -0.19405 0.00030 0.00775 -0.00317 -0.00631 -0.02737 -0.02143 -0.00545 0.00130 0.00720 -0.00776 0.04029 -0.02153 -0.01028 -0.00391 0.00995 -0.02669 0.00067 -0.00023 -0.00084 -0.00138 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74089 1.22760 0.97455 1.00672 1.14806 0.41360 1.80012 1.79994 1.80059 0.20824 0.20842 0.20705 0.75233 0.75018 0.76100 0.46113 0.43852 0.19546 1.13232 0.85945 0.94422 0.91407 1.10741 1.09343 1.25824 0.31132 0.33329 0.45857 1.13229 0.85952 0.94654 0.89127 1.22288 1.20345 1.03704 0.43813 0.42138 0.23575 1.13253 0.85909 0.95425 1.02733 1.20822 1.22541 0.97683 0.44980 0.46369 0.28515 1.13253 0.85909 0.95430 1.02678 1.16613 1.19919 1.04467 0.42136 0.43981 0.33931 1.15945 0.83086 0.85230 0.78969 1.00389 1.06955 0.97633 0.28991 0.34073 0.15464 1.17437 0.81389 0.73813 0.62999 0.90818 0.78209 0.89232 0.20471 0.05681 0.14460 1.17435 0.81404 0.73477 0.55325 0.79645 0.88111 0.92635 0.05026 0.05706 0.25133 1.17435 0.81386 0.76313 0.35431 0.91130 0.76685 0.93760 -0.17566 0.17824 -0.33961 1.17433 0.81421 0.74399 0.59148 0.88637 0.81643 0.91564 0.16708 0.08831 0.15680 1.17422 0.81386 0.74271 0.57147 0.87067 0.85376 0.95187 -0.08383 0.24057 0.04557 1.17433 0.81398 0.75175 0.55603 0.92250 0.77638 0.94511 0.10945 0.23466 0.18215 1.17432 0.81396 0.75229 0.53915 0.92819 0.77157 0.94624 0.08835 0.21225 0.13579 1.17436 0.81397 0.75366 0.53345 0.93442 0.75004 0.94237 0.03388 0.20001 0.10421 1.17436 0.81396 0.75281 0.54447 0.92511 0.75254 0.94932 -0.02342 0.21699 0.15116 1.17412 0.81423 0.72929 0.76293 0.97701 0.83313 0.96971 0.24362 0.09480 0.19454 0.52416 0.26673 0.52131 0.22602 0.51967 0.26970 0.52190 0.26766 0.51896 0.22877 0.51792 0.22011 0.51342 0.20204 0.51330 0.20261 0.51198 0.23337 0.51064 0.24068 0.49952 0.17137 0.50415 0.23657 0.50250 0.19896 0.50389 0.23493 0.49977 0.16612 4.3956 1.7839 1.3422 4.9300 -134.0644 -104.9837 -98.7907 -30.7471 -0.8355 -5.8569 -21.4515 7.6293 13.8223 -30.7471 -0.8355 -5.8569 134.4142 -17.9005 7.7515 -2.9475 -33.7018 18.0201 63.9228 1.7507 -6.3436 -17.1739 -6719.7800 -922.0684 -485.5962 -655.8697 33.3166 -61.6965 -34.6631 -33.7065 -9.5559 -1064.7542 -1110.6644 -221.1665 -29.1704 -31.5717 28.2615 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 0 230.17629999999986 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839533 0.000000 8.157168 4.922306 0.000000 1.636941 7.193184 9.195169 0.000000 1.637862 7.656186 8.754102 2.872670 0.000000 8.314394 2.599453 3.006563 8.945172 9.105830 0.000000 6.207650 1.453157 3.910695 6.875404 6.872226 2.462399 0.000000 6.952804 2.441121 2.495048 7.713918 7.705888 1.487543 1.582040 0.000000 4.685480 2.435468 4.563800 5.404473 5.396778 3.801857 1.522341 2.581302 0.000000 7.174829 3.812457 1.472432 8.206874 7.699803 2.535406 2.605006 1.540965 3.265667 0.000000 1.896724 4.999666 6.520144 2.857705 2.853789 6.450878 4.311205 5.107081 2.789275 5.433918 0.000000 4.153809 3.710552 4.837797 5.222671 4.491656 4.781776 2.557383 3.434348 1.418452 3.511026 2.409021 0.000000 4.159206 2.799422 5.449650 4.511369 5.227961 4.483596 2.542712 3.411599 1.418291 4.346023 2.412197 2.451219 0.000000 2.839718 4.854075 5.870478 4.094147 3.101282 6.061624 3.858439 4.662474 2.461607 4.685585 1.403558 1.412774 2.841684 0.000000 2.846050 4.189414 6.388170 3.124305 4.102705 5.825492 3.846095 4.643952 2.458035 5.344670 1.404672 2.836510 1.411874 2.474613 0.000000 1.917447 7.724082 8.035196 2.854581 2.854415 8.720319 6.966135 7.314519 5.519294 7.351699 3.017246 5.014871 5.004134 3.799951 3.785414 0.000000 6.667833 2.117504 4.125057 7.450489 7.089187 2.865613 1.115670 2.199535 2.162200 2.720390 4.806952 2.681295 3.405542 4.075341 4.586587 7.536200 0.000000 6.586947 2.789049 2.745735 7.252515 7.530758 2.093976 2.182345 1.108544 2.681046 2.176428 4.827361 3.650246 3.084587 4.649116 4.213815 6.765843 3.081780 0.000000 7.818176 4.074086 2.048060 8.891649 8.174296 2.775928 2.901172 2.184911 3.772162 1.105203 6.062188 3.874304 5.016522 5.145030 6.058723 8.142222 2.582572 3.094855 0.000000 6.300753 4.196469 2.138259 7.457533 6.737258 3.486112 2.819353 2.193612 2.940488 1.108644 4.658559 2.808533 4.039607 3.816317 4.802556 6.424992 2.940196 2.557710 1.796671 0.000000 5.010206 4.069458 4.617827 6.188236 5.071794 4.799092 2.769020 3.531474 2.183555 3.251229 3.405631 1.096934 3.445421 2.171183 3.932739 5.814731 2.471408 4.014549 3.331242 2.557216 0.000000 5.032494 2.422780 5.686015 5.119291 6.206918 4.233510 2.715038 3.470222 2.162974 4.694340 3.417083 3.430836 1.093909 3.934112 2.187505 5.817247 3.701867 3.045236 5.373229 4.621954 4.332968 0.000000 2.937238 5.831473 6.425205 4.398639 2.621272 6.919547 4.754818 5.505139 3.465021 5.285491 2.172554 2.199685 3.935522 1.095287 3.455176 3.828494 4.796899 5.564063 5.637287 4.317525 2.530587 5.027246 0.000000 2.947187 4.844813 7.240186 2.658307 4.417626 6.554980 4.737841 5.478286 3.461019 6.287753 2.173481 3.930501 2.196808 3.455007 1.095461 3.802570 5.548087 4.919395 7.052471 5.792400 5.026012 2.554934 4.339188 0.000000 8.840939 3.401549 2.959386 9.438564 9.728677 1.025119 3.346134 2.113424 4.536765 2.977138 7.029283 5.534812 5.051239 6.735724 6.339305 9.067680 3.854751 2.303625 3.363491 3.953028 5.609403 4.711560 7.605472 6.983198 0.000000 8.935120 3.116230 3.141281 9.649509 9.584920 1.029241 2.883015 2.110287 4.330609 2.678968 7.053290 5.134788 5.210094 6.493665 6.552423 9.405614 2.889233 2.967282 2.497479 3.710523 4.938051 5.049281 7.260561 7.353259 1.680763 0.000000 7.692919 1.017852 4.589914 8.067976 8.544163 1.853441 1.945554 2.265682 3.202640 3.699581 5.839020 4.451052 3.595665 5.659317 5.005668 8.430328 2.524211 2.663095 3.928281 4.326740 4.699622 3.111961 6.623576 5.626340 2.582243 2.398517 0.000000 2.473808 7.415455 7.774705 2.985913 3.764754 8.343408 6.774107 7.006521 5.394652 7.186136 3.158124 5.161900 4.690403 4.133934 3.521219 1.098497 7.482115 6.321659 8.072298 6.358869 6.055673 5.354505 4.420356 3.363240 8.597461 9.112799 8.056368 0.000000 2.439756 8.754917 9.101023 3.055403 3.056626 9.815429 8.027828 8.411527 6.560152 8.432937 3.943160 6.011793 6.004696 4.725294 4.716185 1.098984 8.574821 7.859211 9.206919 7.487056 6.781715 6.790769 4.612742 4.595683 10.160465 10.500202 9.485272 1.823753 0.000000 2.473508 7.707429 7.445977 3.764584 2.983380 8.456180 6.774194 7.003557 5.391686 6.821604 3.156910 4.704464 5.144870 3.541409 4.113396 1.098517 7.256706 6.528715 7.575800 5.826361 5.354525 6.045643 3.403863 4.388651 8.804147 9.071797 8.365842 1.832660 1.823650 0.000000 7.809386 5.202378 0.990502 8.819066 8.514410 3.472363 4.222511 2.794668 4.627069 2.025949 6.276994 4.920102 5.311854 5.779910 6.119554 7.494815 4.636617 2.645125 2.873628 2.349246 4.877391 5.550005 6.356516 6.892058 3.278591 3.841728 4.926092 7.156890 8.545200 6.920844 0.000000 0.9826330 0.1931131 0.1791179 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7445 LenP2D= 23978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1141.89288632529 -1142.09126345991 -0.198377134615 -1142.33987074828 -0.248607288371 -1139.40748612656 2.932384621719 -1142.18463641474 -2.777150288184 -1142.47596948263 -0.291333067885 -1142.49063621171 -0.014666729084 -1142.49218817887 -0.001551967161 -1142.49249144412 -0.000303265251 -1142.49255306166 -0.000061617533 -1142.49255518094 -0.000002119282 -1142.49261751860 -0.000062337660 -1142.49261776873 -0.000000250130 -1142.49261774439 0.000000024336 -1142.49261781149 -0.000000067101 -1142.49261781499 -0.000000003495 -1142.49261781543 -0.000000000446 -1142.49261781544 -0.000000000008 -1142.49261781544 0.000000000003 -1142.49261782 19 1.140188449911e+03 -5.225769075646e+03 1.673125231385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72937069e+00 7.01857585e-01 5.28053905e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.074034177 0.074859667 0.015887737 -0.011116616 -0.019449677 -0.019995455 0.019477360 0.021176977 0.010395152 -0.052651385 -0.040228433 -0.168801596 -0.081626962 -0.073699988 0.143144677 0.003287882 -0.005820559 -0.002450024 -0.016324184 0.013218636 0.000793603 0.005468636 -0.000509145 0.016389266 0.036815286 -0.007348976 0.005765785 -0.009837409 -0.006647979 -0.005150789 0.050627028 -0.006547763 0.005731844 -0.010943690 0.001275912 0.009799619 -0.009761014 0.003586965 -0.014577216 -0.006915068 0.001387313 0.013595449 -0.002405186 0.003532605 -0.013992782 0.000916236 0.043634887 0.003824972 0.002611631 0.007768475 0.011816663 -0.006667887 -0.000278993 -0.006318960 0.004783567 -0.000233439 0.004834161 -0.013839842 -0.004394570 0.003062748 0.003785975 -0.001879813 0.004594943 0.004339824 -0.001707005 -0.003358058 -0.007511523 -0.000973578 0.003143430 -0.006734850 -0.000150617 -0.004384450 0.006938775 -0.004828960 -0.013376161 0.008121931 0.005117099 0.013374832 0.015664222 -0.010497482 0.001324584 0.002674534 0.003773756 -0.003233775 -0.005524018 -0.000385396 -0.000530048 0.001949386 0.002474759 0.004368146 0.000363183 0.003775324 -0.015678300 0.168801596 0.030862753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.58962378862 -1142.58965152618 -0.000027737566 -1142.58964881559 0.000002710588 -1142.58965223627 -0.000003420682 -1142.58965248746 -0.000000251182 -1142.58965250126 -0.000000013803 -1142.58965252256 -0.000000021299 -1142.58965252284 -0.000000000283 -1142.58965252291 -0.000000000065 -1142.58965252290 0.000000000010 -1142.58965252 10 1.138039531003e+03 -5.134088209856e+03 1.629198037999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 V V V -88.288350 -18.784189 -18.754334 -18.754291 -18.748522 -14.018140 -9.969922 -9.968802 -9.963075 -9.959541 -9.948195 -9.940086 -9.939422 -9.937557 -9.934628 -9.926992 -7.880497 -5.900237 -5.898462 -5.897662 -0.959424 -0.950736 -0.931282 -0.867793 -0.836152 -0.810794 -0.738010 -0.711205 -0.704860 -0.688185 -0.635647 -0.601659 -0.579850 -0.568029 -0.535974 -0.499396 -0.481838 -0.478379 -0.452159 -0.440531 -0.437845 -0.427428 -0.424043 -0.419294 -0.416835 -0.410763 -0.402866 -0.393270 -0.385856 -0.374256 -0.353463 -0.343307 -0.339194 -0.328130 -0.309288 -0.286212 -0.259414 -0.254756 -0.246042 -0.242850 -0.232484 -0.231450 -0.228954 -0.226942 -0.213523 -0.080053 -0.066904 -0.065669 -0.011665 -0.005553 0.009351 0.015536 0.041119 0.064169 0.066582 0.079003 0.082472 0.091362 0.095794 0.109885 0.113390 0.125780 0.133512 0.138892 0.139640 0.147178 0.147595 0.150808 0.167054 0.180159 0.187082 0.199214 0.206058 0.210131 0.221080 0.227228 0.237182 0.246446 0.259939 0.274388 0.279960 0.301288 0.306065 0.313336 0.322756 0.336769 0.341602 0.346942 0.354757 0.357538 0.374726 0.382512 0.392167 0.399071 0.402354 0.415835 0.419992 0.429346 0.448592 0.462890 0.468549 0.487113 0.499824 0.520908 0.547689 0.559821 0.567834 0.594913 0.601055 0.612799 0.616575 0.632493 0.634892 0.648680 0.658485 0.697041 0.700925 0.709166 0.725955 0.751522 0.771559 0.782169 0.787217 0.801883 0.811241 0.824270 0.838758 0.868401 0.882786 0.889093 0.915760 0.930901 0.934579 0.952428 0.965711 0.989910 0.998294 1.009910 1.027551 1.028152 1.037761 1.043695 1.046376 1.067279 1.080509 1.106126 1.155929 1.178617 1.204679 1.264964 1.297080 1.347953 1.382609 1.420617 1.466290 1.509276 1.648681 1.771637 5.061844 5.094913 5.117917 7.378009 22.289609 22.458972 22.499892 22.521986 22.553976 22.592788 22.614861 22.647941 22.702750 22.763146 31.440312 41.422385 41.445246 41.461809 41.559787 191.622537 121.098090 29.119000 29.119551 29.119572 29.117559 22.049270 15.958725 15.959238 15.958847 15.953284 15.954249 15.954603 15.954501 15.954515 15.954603 15.954326 18.405781 17.468340 17.474001 17.475678 2.578157 2.513788 2.394733 2.837898 1.929587 1.546651 1.806449 1.782314 1.629830 1.648333 1.806116 2.008148 1.455009 1.761409 1.514766 1.191190 1.593820 1.536817 1.423087 1.479959 1.380073 1.804885 1.353533 1.394508 1.331348 1.439007 1.232931 1.408661 1.588273 2.302429 1.110806 1.438104 1.598941 1.414558 1.981859 2.104821 1.349971 1.204691 2.235941 2.166603 1.898637 2.253270 2.329175 2.140257 2.114690 1.859394 2.845701 1.468034 2.447381 2.705811 1.562840 2.764108 1.419464 1.709089 1.688471 1.195070 1.193149 1.307451 1.420832 1.320579 1.213913 1.294659 1.339807 1.430525 1.311477 1.446834 1.402144 1.403295 1.821652 2.029619 1.598440 1.465061 1.449642 1.417240 1.696021 1.309993 1.464966 1.269569 1.444237 1.512630 1.490737 1.799805 1.692363 1.811376 1.536293 1.545712 1.887986 1.980687 1.649193 1.950015 1.952090 2.224760 1.859900 1.970245 1.959614 1.978865 1.867208 2.086781 1.920404 2.384058 2.092331 2.399951 1.768093 1.971794 2.263421 2.632357 2.445713 2.435860 3.312841 2.427450 2.454940 2.412699 2.233226 2.378731 2.075503 2.248786 2.477749 2.668939 2.490615 2.510987 2.696847 2.599978 2.694968 2.620253 2.755629 3.042365 2.538475 2.928055 2.927662 2.753298 2.826605 2.769052 3.047431 3.001811 2.750981 2.972555 2.839750 3.025562 2.871988 2.829716 2.982172 2.797939 2.926597 2.675620 2.760141 2.984842 2.783728 2.600324 2.703475 3.168636 3.016788 3.304272 4.328093 3.264745 3.526083 4.372479 4.747297 4.950475 13.871034 13.817203 13.881241 29.759261 57.408042 57.413994 57.401374 57.401517 57.408126 57.391796 57.387922 57.392770 57.397944 57.384706 80.072762 105.858177 105.854702 105.850803 105.846627 495.379496 1.138039531003D+03 PT4384S 2017-07-29T19:12:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H 1.105594 -0.412309 -0.388255 -0.582291 -0.583177 -0.467350 -0.345081 -0.238978 0.615610 -0.354662 -0.180880 -0.466336 -0.362101 -0.240376 -0.257296 -0.793371 0.209111 0.252671 0.210632 0.210438 0.252271 0.261966 0.284537 0.284091 0.254644 0.248678 0.329110 0.259278 0.298536 0.261182 0.334113 0.00000 -14.01814 -9.96992 -9.96880 -9.96308 -9.95954 -9.94819 -9.94009 -9.93942 -9.93756 -9.93463 -9.92699 -7.88050 -5.90024 -5.89846 -5.89766 -0.95942 -0.95074 -0.93128 -0.86779 -0.83615 -0.81079 -0.73801 -0.71121 -0.70486 -0.68818 -0.63565 -0.60166 -0.57985 -0.56803 -0.53597 -0.49940 -0.48184 -0.47838 -0.45216 -0.44053 -0.43785 -0.42743 -0.42404 -0.41929 -0.41683 -0.41076 -0.40287 -0.39327 -0.38586 -0.37426 -0.35346 -0.34331 -0.33919 -0.32813 -0.30929 -0.28621 -0.25941 -0.25476 -0.24604 -0.24285 -0.23248 -0.23145 -0.22895 -0.22694 -0.21352 -0.08005 -0.06690 -0.06567 -0.01167 -0.00555 0.00935 0.01554 0.04112 0.06417 0.06658 0.07900 0.08247 0.09136 0.09579 0.10989 0.11339 0.12578 0.13351 0.13889 0.13964 0.14718 0.14759 0.15081 0.16705 0.18016 0.18708 0.19921 0.20606 0.21013 0.22108 0.22723 0.23718 0.24645 0.25994 0.27439 0.27996 0.30129 0.30607 0.31334 0.32276 0.33677 0.34160 0.34694 0.35476 0.35754 0.37473 0.38251 0.39217 0.39907 0.40235 0.41584 0.41999 0.42935 0.44859 0.46289 0.46855 0.48711 0.49982 0.52091 0.54769 0.55982 0.56783 0.59491 0.60105 0.61280 0.61657 0.63249 0.63489 0.64868 0.65848 0.69704 0.70093 0.70917 0.72595 0.75152 0.77156 0.78217 0.78722 0.80188 0.81124 0.82427 0.83876 0.86840 0.88279 0.88909 0.91576 0.93090 0.93458 0.95243 0.96571 0.98991 0.99829 1.00991 1.02755 1.02815 1.03776 1.04370 1.04638 1.06728 1.08051 1.10613 1.15593 1.17862 1.20468 1.26496 1.29708 1.34795 1.38261 1.42062 1.46629 1.50928 1.64868 1.77164 5.06184 5.09491 5.11792 7.37801 22.28961 22.45897 22.49989 22.52199 22.55398 22.59279 22.61486 22.64794 22.70275 22.76315 31.44031 41.42238 41.44525 41.46181 41.55979 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22740 0.97745 1.00566 1.13245 0.60850 1.79766 1.79739 1.79670 0.20938 0.20955 0.20792 0.70500 0.70087 0.70860 0.50190 0.47423 0.27675 1.13234 0.85943 0.94172 0.93488 1.12490 1.16384 1.15074 0.33598 0.43001 0.39307 1.13238 0.85947 0.94879 0.90537 1.15192 1.05643 1.22226 0.41856 0.30142 0.43094 1.13287 0.85893 0.97781 1.02033 1.16723 1.13972 0.95160 0.47283 0.45562 0.37262 1.13287 0.85893 0.97753 1.01992 1.18632 1.24078 0.83207 0.48429 0.51865 0.30107 1.15933 0.83116 0.82915 0.79286 0.92904 1.12765 1.01687 0.19872 0.46678 0.27202 1.17441 0.81399 0.73527 0.62751 0.88717 0.80406 0.86585 0.08775 0.07642 0.11976 1.17442 0.81409 0.73481 0.54915 0.79471 0.87427 0.90396 0.02635 0.12629 0.21038 1.17443 0.81392 0.76056 0.40569 0.90101 0.76541 0.91020 -0.14764 0.17566 -0.23208 1.17441 0.81422 0.74198 0.61435 0.89739 0.78171 0.90524 0.20657 0.10211 0.13496 1.17446 0.81390 0.74567 0.60563 0.78429 0.84325 0.94095 -0.03355 0.22980 -0.00571 1.17438 0.81403 0.75112 0.55589 0.90647 0.78126 0.92669 0.11106 0.23352 0.16349 1.17439 0.81399 0.75340 0.56935 0.90499 0.77306 0.93066 0.05722 0.21289 0.17703 1.17438 0.81404 0.75314 0.55029 0.91376 0.76969 0.93088 0.01839 0.22465 0.11501 1.17439 0.81403 0.75355 0.54958 0.92048 0.76341 0.92872 0.02319 0.18983 0.13521 1.17432 0.81425 0.73384 0.78610 0.97077 0.76013 0.95150 0.23805 0.11661 0.19859 0.51506 0.28698 0.51529 0.23505 0.51483 0.26997 0.51499 0.25885 0.51444 0.23782 0.50796 0.20252 0.50665 0.20295 0.50681 0.20657 0.49659 0.19215 0.49722 0.21166 0.45600 0.16750 0.50219 0.23330 0.50127 0.20441 0.50223 0.23418 0.48916 0.17183 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 S O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.921553 -0.466919 -0.427550 -0.549571 -0.552427 -0.623572 -0.192195 -0.208436 0.472838 -0.372941 -0.098697 -0.417907 -0.366990 -0.264209 -0.252384 -0.744164 0.197964 0.249666 0.215198 0.226161 0.247739 0.289518 0.290399 0.286615 0.311263 0.291118 0.376495 0.264506 0.294317 0.263596 0.339015 0.00000 2.57330697e+00 2.19055443e+00 -3.64126180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5407 5.5678 -0.9255 8.6393 -123.7784 -106.3160 -102.6263 -14.8707 2.5246 -7.6643 -12.8715 4.5909 8.2806 -14.8707 2.5246 -7.6643 272.8777 35.6512 -24.6524 -11.4674 35.0933 -47.4602 62.2626 -3.1240 -14.3592 -14.7384 -6615.0269 -892.8983 -597.2977 -361.5110 -53.8689 122.3892 -134.4114 -2.6936 -93.5226 -1190.8699 -1236.4619 -260.2036 -182.9056 -38.5959 22.9380 0 -1142.5896525 3.827E-9 4.633E-5 -9.5696412,3.413216,6.1564253,-11.0559831,1.8770149,-5.6981878 C01 [X(C10H15N1O4S1)] 2.573307 2.1905544 -0.3641262 @ -0.000142169 -0.000056290 0.000046710 0.000124655 0.000031971 0.000020484 -0.000084199 0.000003637 -0.000035358 0.000039245 0.000025373 0.000037531 0.000026829 0.000006652 -0.000087530 -0.000181254 0.000011565 0.000015438 0.000056270 -0.000052624 0.000083146 0.000091497 -0.000033043 -0.000129538 -0.000061820 0.000034776 0.000007330 0.000002362 0.000071878 0.000075685 0.000082683 -0.000011657 0.000016895 0.000056763 -0.000013539 -0.000004632 0.000014836 0.000022287 0.000001789 -0.000059875 0.000027703 -0.000025283 -0.000014303 -0.000027615 -0.000009347 -0.000000206 0.000011155 0.000002060 -0.000012071 0.000003618 -0.000030841 -0.000035539 0.000001767 0.000000518 -0.000001343 -0.000040275 -0.000001517 0.000000740 0.000000819 -0.000007279 -0.000001356 0.000018044 0.000006829 -0.000011051 -0.000006641 0.000002114 0.000011540 0.000003535 0.000012450 -0.000006913 -0.000004810 0.000002528 0.000040987 0.000039114 -0.000048005 0.000075106 -0.000041055 0.000078830 -0.000059106 -0.000011926 0.000007800 0.000004344 0.000000531 -0.000011350 -0.000005757 0.000001521 -0.000011737 0.000001789 0.000002788 -0.000006321 0.000047315 -0.000019258 -0.000009399 230.17629999999986 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000103498 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14360.inp" -scrdir="/scratch/" chk=000103498-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103498 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 16 16 14 12 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 15.9949146 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 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 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 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| 0.000185 0.000056 0.039279 0.012964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.483362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.2609976129 198 456 198 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 31 31 31 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 0 230.17629999999986 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839533 0.000000 8.157168 4.922306 0.000000 1.636941 7.193184 9.195169 0.000000 1.637862 7.656186 8.754101 2.872670 0.000000 8.314393 2.599453 3.006564 8.945171 9.105830 0.000000 6.207650 1.453157 3.910695 6.875404 6.872226 2.462398 0.000000 6.952803 2.441121 2.495048 7.713917 7.705887 1.487544 1.582040 0.000000 4.685480 2.435469 4.563800 5.404473 5.396778 3.801857 1.522341 2.581302 0.000000 7.174830 3.812457 1.472432 8.206875 7.699804 2.535405 2.605005 1.540964 3.265667 0.000000 1.896724 4.999667 6.520144 2.857706 2.853789 6.450877 4.311205 5.107080 2.789274 5.433918 0.000000 4.153809 3.710552 4.837797 5.222671 4.491656 4.781776 2.557383 3.434348 1.418452 3.511026 2.409020 0.000000 4.159206 2.799422 5.449650 4.511369 5.227961 4.483596 2.542712 3.411599 1.418291 4.346023 2.412197 2.451219 0.000000 2.839718 4.854074 5.870478 4.094147 3.101282 6.061624 3.858439 4.662473 2.461606 4.685585 1.403558 1.412774 2.841684 0.000000 2.846050 4.189413 6.388170 3.124305 4.102705 5.825491 3.846095 4.643951 2.458035 5.344670 1.404673 2.836509 1.411874 2.474613 0.000000 1.917447 7.724083 8.035196 2.854581 2.854414 8.720319 6.966135 7.314518 5.519294 7.351700 3.017246 5.014871 5.004134 3.799952 3.785414 0.000000 6.667833 2.117503 4.125058 7.450490 7.089187 2.865613 1.115670 2.199535 2.162200 2.720389 4.806952 2.681296 3.405543 4.075341 4.586586 7.536201 0.000000 6.586946 2.789049 2.745735 7.252515 7.530758 2.093976 2.182344 1.108544 2.681047 2.176429 4.827361 3.650246 3.084587 4.649116 4.213815 6.765843 3.081780 0.000000 7.818175 4.074086 2.048060 8.891649 8.174295 2.775928 2.901171 2.184910 3.772162 1.105203 6.062187 3.874303 5.016522 5.145030 6.058722 8.142222 2.582572 3.094855 0.000000 6.300753 4.196469 2.138259 7.457534 6.737258 3.486112 2.819353 2.193611 2.940489 1.108645 4.658559 2.808532 4.039607 3.816317 4.802556 6.424992 2.940196 2.557711 1.796671 0.000000 5.010206 4.069457 4.617827 6.188236 5.071794 4.799091 2.769020 3.531473 2.183555 3.251230 3.405631 1.096934 3.445421 2.171183 3.932739 5.814731 2.471408 4.014549 3.331242 2.557216 0.000000 5.032494 2.422780 5.686014 5.119291 6.206918 4.233509 2.715038 3.470222 2.162974 4.694340 3.417083 3.430835 1.093909 3.934112 2.187505 5.817247 3.701867 3.045236 5.373228 4.621954 4.332967 0.000000 2.937238 5.831473 6.425204 4.398639 2.621272 6.919547 4.754819 5.505139 3.465021 5.285491 2.172554 2.199685 3.935523 1.095287 3.455176 3.828494 4.796900 5.564064 5.637287 4.317525 2.530588 5.027247 0.000000 2.947186 4.844814 7.240186 2.658307 4.417626 6.554980 4.737841 5.478286 3.461020 6.287753 2.173481 3.930500 2.196808 3.455007 1.095462 3.802569 5.548087 4.919395 7.052471 5.792400 5.026011 2.554934 4.339188 0.000000 8.840939 3.401550 2.959387 9.438564 9.728677 1.025120 3.346135 2.113425 4.536766 2.977138 7.029283 5.534812 5.051240 6.735725 6.339305 9.067680 3.854752 2.303625 3.363491 3.953028 5.609403 4.711560 7.605473 6.983198 0.000000 8.935120 3.116230 3.141281 9.649510 9.584920 1.029241 2.883015 2.110287 4.330610 2.678968 7.053290 5.134788 5.210095 6.493665 6.552423 9.405615 2.889233 2.967283 2.497479 3.710524 4.938052 5.049281 7.260562 7.353260 1.680764 0.000000 7.692919 1.017852 4.589914 8.067977 8.544163 1.853441 1.945554 2.265682 3.202641 3.699581 5.839020 4.451052 3.595665 5.659317 5.005668 8.430329 2.524211 2.663095 3.928280 4.326740 4.699622 3.111961 6.623576 5.626341 2.582243 2.398517 0.000000 2.473808 7.415455 7.774705 2.985913 3.764754 8.343408 6.774107 7.006521 5.394652 7.186136 3.158123 5.161900 4.690403 4.133934 3.521219 1.098496 7.482115 6.321659 8.072298 6.358868 6.055673 5.354505 4.420355 3.363240 8.597462 9.112799 8.056368 0.000000 2.439756 8.754917 9.101023 3.055403 3.056626 9.815429 8.027828 8.411526 6.560152 8.432937 3.943159 6.011793 6.004696 4.725295 4.716185 1.098983 8.574821 7.859211 9.206919 7.487056 6.781716 6.790768 4.612742 4.595683 10.160465 10.500203 9.485272 1.823752 0.000000 2.473508 7.707429 7.445976 3.764586 2.983380 8.456180 6.774194 7.003556 5.391686 6.821605 3.156910 4.704463 5.144870 3.541410 4.113397 1.098518 7.256706 6.528714 7.575799 5.826360 5.354525 6.045643 3.403863 4.388651 8.804147 9.071797 8.365842 1.832660 1.823651 0.000000 7.809386 5.202378 0.990501 8.819066 8.514410 3.472363 4.222510 2.794667 4.627068 2.025948 6.276993 4.920101 5.311854 5.779910 6.119553 7.494816 4.636616 2.645125 2.873628 2.349246 4.877391 5.550004 6.356516 6.892058 3.278590 3.841728 4.926092 7.156890 8.545200 6.920844 0.000000 C10H15NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:16,12,13,14,15,10,9,11,8,7,6,3,2,4,5,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,14.1,15.1/rA:31SOOO1O1NCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;s2;s6s7;s7;s3s8;s1;s9;s9;s11s12;s11s13;s1;s7;s8;s10;s10;s12;s13;s14;s15;s6;s6;s2;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9826330 0.1931131 0.1791179 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= 8515 NPrTT= 42575 LenC2= 7445 LenP2D= 23978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1141.97311715874 -1141.52286240481 0.450254753925 -1142.24504386675 -0.722181461935 -1141.93667417476 0.308369691981 -1142.56052435463 -0.623850179862 -1142.54095663307 0.019567721556 -1142.56671850489 -0.025761871822 -1142.58956974352 -0.022851238628 -1142.58967297146 -0.000103227941 -1142.58970339487 -0.000030423406 -1142.58970526244 -0.000001867573 -1142.58966548770 0.000039774745 -1142.58966570860 -0.000000220901 -1142.58966559971 0.000000108884 -1142.58966582229 -0.000000222579 -1142.58966585238 -0.000000030085 -1142.58966585559 -0.000000003211 -1142.58966585575 -0.000000000161 -1142.58966585579 -0.000000000035 -1142.58966585579 0.000000000000 -1142.58966586 20 1.138039360057e+03 -5.134087760571e+03 1.629197737046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.01D-15 1.04D-09 XBig12= 3.25D+02 7.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.01D-15 1.04D-09 XBig12= 1.12D+02 3.47D+00. 93 vectors produced by pass 2 Test12= 9.01D-15 1.04D-09 XBig12= 5.11D-01 1.07D-01. 93 vectors produced by pass 3 Test12= 9.01D-15 1.04D-09 XBig12= 2.77D-04 2.03D-03. 69 vectors produced by pass 4 Test12= 9.01D-15 1.04D-09 XBig12= 1.05D-07 4.19D-05. 7 vectors produced by pass 5 Test12= 9.01D-15 1.04D-09 XBig12= 3.96D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.04D-09 XBig12= 1.26D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.552 -9.308 130.620 6.550 14.242 126.689 331.783 -9.841 267.237 9.397 76.191 277.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.700S 2017-07-29T19:20:29.000+02:00 -88.28836 -18.78420 -18.75434 -18.75430 -18.74852 -14.01814 -9.96992 -9.96880 -9.96308 -9.95955 -9.94819 -9.94009 -9.93943 -9.93757 -9.93464 -9.92700 -7.88050 -5.90024 -5.89847 -5.89767 -0.95943 -0.95074 -0.93128 -0.86780 -0.83615 -0.81080 -0.73801 -0.71120 -0.70486 -0.68819 -0.63565 -0.60166 -0.57985 -0.56803 -0.53598 -0.49940 -0.48184 -0.47838 -0.45216 -0.44053 -0.43785 -0.42743 -0.42404 -0.41930 -0.41684 -0.41076 -0.40287 -0.39327 -0.38586 -0.37426 -0.35347 -0.34331 -0.33920 -0.32813 -0.30929 -0.28621 -0.25942 -0.25476 -0.24605 -0.24286 -0.23248 -0.23145 -0.22896 -0.22695 -0.21352 -0.08007 -0.06691 -0.06567 -0.01167 -0.00556 0.00935 0.01551 0.04112 0.06417 0.06658 0.07899 0.08247 0.09135 0.09580 0.10988 0.11339 0.12577 0.13351 0.13888 0.13962 0.14717 0.14759 0.15080 0.16704 0.18015 0.18707 0.19920 0.20602 0.21011 0.22108 0.22724 0.23718 0.24645 0.25992 0.27436 0.27987 0.30128 0.30605 0.31333 0.32273 0.33678 0.34159 0.34694 0.35475 0.35754 0.37469 0.38252 0.39217 0.39908 0.40235 0.41579 0.41998 0.42931 0.44861 0.46290 0.46854 0.48710 0.49979 0.52094 0.54768 0.55982 0.56784 0.59492 0.60105 0.61280 0.61656 0.63251 0.63491 0.64868 0.65851 0.69706 0.70093 0.70915 0.72596 0.75152 0.77155 0.78217 0.78722 0.80188 0.81123 0.82427 0.83876 0.86839 0.88276 0.88909 0.91576 0.93090 0.93459 0.95243 0.96571 0.98992 0.99830 1.00991 1.02755 1.02816 1.03774 1.04371 1.04638 1.06728 1.08050 1.10615 1.15592 1.17857 1.20464 1.26495 1.29706 1.34794 1.38261 1.42060 1.46630 1.50928 1.64868 1.77162 5.06185 5.09489 5.11790 7.37800 22.28960 22.45897 22.49989 22.52199 22.55397 22.59278 22.61487 22.64794 22.70274 22.76314 31.44031 41.42238 41.44524 41.46180 41.55979 191.62253 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 S O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.921509 -0.466933 -0.427556 -0.549564 -0.552381 -0.623604 -0.192203 -0.208303 0.473078 -0.372986 -0.098916 -0.417901 -0.367211 -0.263981 -0.252424 -0.744140 0.197943 0.249637 0.215213 0.226144 0.247747 0.289513 0.290388 0.286614 0.311250 0.291120 0.376494 0.264516 0.294312 0.263605 0.339022 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 16 S O O O O N C C C C C C C C C C 0.921509 -0.090438 -0.088534 -0.549564 -0.552381 -0.021234 0.005740 0.041334 0.473078 0.068371 -0.098916 -0.170154 -0.077698 0.026407 0.034189 0.078292 0.00000 2.48770253e+00 1.84370692e+00 -1.40171490e+00 2.10552316e+02 -9.30758928e+00 1.30620378e+02 6.54980215e+00 1.42419997e+01 1.26689303e+02 -5.8108 -0.0016 0.0015 0.0016 3.7311 6.9356 22.8913 38.5456 47.4098 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 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 22.8079 38.5365 47.3500 57.5949 90.1092 110.3299 128.8814 156.3136 160.1291 176.9563 213.4334 228.3527 243.1184 248.3825 290.4748 296.6878 332.2011 340.7454 360.4379 365.1676 404.3509 410.0282 438.5997 463.2906 534.3149 579.3999 585.0434 620.4090 658.8900 724.1540 771.6174 786.1952 820.4585 845.5310 846.6220 863.5630 884.0645 885.3531 935.9841 954.0085 967.0525 969.7323 993.3776 997.3100 1005.5373 1026.2754 1051.2524 1052.2182 1107.5956 1111.3871 1126.0224 1168.4071 1175.9735 1201.0713 1273.8067 1278.3405 1290.5969 1299.8127 1318.0365 1338.6074 1367.9441 1372.0972 1387.2246 1398.7834 1407.1279 1414.1107 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