Gaussian 09 GINC-KIMIK2031 CBGUSER 000005541 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.09269999999992 0 1 AuxInfo=1/0/N:14,15,13,8,9,11,12,10,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s4;s2s5;s3s6;s10;s11;s12;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6861.inp" -scrdir="/scratch/" chk=000005541.chk nprocshared=4 mem=7GB #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 000005541 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 7 10 8 11 9 12 10 11 12 8 9 16 17 18 19 20 13 14 15 21 22 23 24 25 26 27 28 29 1.4295 1.3642 1.4237 1.3667 1.4238 1.3666 1.2236 1.2237 1.2236 1.5231 1.5245 1.0971 1.0966 1.0962 1.0948 1.0971 1.4987 1.4986 1.4987 1.0937 1.0929 1.093 1.0929 1.0929 1.0938 1.0928 1.093 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 1 1 1 8 8 9 2 2 2 7 7 17 3 3 3 7 7 19 1 1 4 2 2 5 3 3 6 10 10 10 21 21 22 11 11 11 24 24 25 12 12 12 27 27 28 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 12 8 9 16 9 16 16 7 17 18 17 18 18 7 19 20 19 20 20 4 13 13 5 14 14 6 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5066 115.731 115.7246 107.973 108.7235 108.5927 111.4424 109.0329 110.986 108.9383 108.0054 109.6376 110.5171 110.2728 109.4309 109.8391 108.8626 109.0624 111.8662 109.2997 107.8518 126.3492 109.5931 124.0577 126.1244 109.8192 124.0564 126.1367 109.8081 124.0551 109.3648 109.8431 109.7777 108.588 108.568 110.6661 109.8115 109.8132 109.3743 110.6446 108.5846 108.5798 109.8069 109.7902 109.3812 110.6505 108.5919 108.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 11 11 11 8 8 12 12 12 9 9 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 10 10 8 8 8 11 11 9 9 9 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 16 4 13 7 17 18 5 14 7 19 20 6 15 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 -178.924 60.0286 -60.8348 29.9952 -150.0241 -179.9986 -59.9226 59.2458 -0.0003 179.9772 -179.9989 -57.2013 60.2377 0.0002 179.973 59.4582 -59.0533 179.8231 178.797 60.2855 -60.8381 -58.3484 -176.8598 62.0166 58.6668 -62.3396 178.2854 -60.225 178.7686 59.3936 178.0458 57.0394 -62.3356 -179.8695 -60.7891 61.1139 0.1117 119.1922 -118.9049 60.9824 -60.8963 -179.9545 -119.0395 119.0818 0.0236 60.952 -60.9161 -179.9747 -119.0745 119.0574 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6323 LenP2D= 20656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.45D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00013 0.00091 0.00116 0.00299 0.00414 0.00514 0.00792 0.02174 0.02231 0.02412 0.03463 0.03867 0.04337 0.04421 0.04996 0.05395 0.05501 0.05624 0.05658 0.05819 0.07188 0.07308 0.07406 0.07476 0.07557 0.08225 0.11121 0.11275 0.13450 0.13549 0.15884 0.15967 0.15995 0.16025 0.16161 0.16396 0.16532 0.16578 0.16870 0.17657 0.18282 0.20112 0.21792 0.22390 0.24113 0.24635 0.24915 0.25034 0.25110 0.25328 0.26569 0.27664 0.30679 0.31684 0.32120 0.32515 0.32812 0.33872 0.33976 0.34063 0.34102 0.34128 0.34209 0.34378 0.34424 0.34471 0.34481 0.34500 0.34534 0.34668 0.35045 0.37839 0.41556 0.42993 0.48223 0.51631 0.53397 0.86940 0.92947 0.93817 RFO step: Lambda=-1.25197785D-08. 1 2 3 0.00107585 0.00000134 0.00000000 0.00000129 0.00000003 0.00000003 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 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 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 2.82213 2.65400 2.80917 2.65043 2.80982 2.65456 2.36508 2.36421 2.36251 2.87763 2.88669 2.09061 2.08165 2.08854 2.08429 2.08999 2.85535 2.85762 2.85610 2.07733 2.08706 2.08416 2.07993 2.08921 2.07976 2.08186 2.08859 2.07826 2.02926 2.01706 2.01637 1.85588 1.92980 1.88487 1.97425 1.93527 1.88229 1.85667 1.91790 1.90556 1.94789 1.94045 1.89494 1.88225 1.91603 1.90320 1.94143 1.93245 1.88831 2.14521 1.92411 2.21385 2.14017 1.93187 2.21098 2.13755 1.92963 2.21588 1.91560 1.91529 1.92667 1.90973 1.92347 1.87260 1.93971 1.90662 1.91361 1.88537 1.93076 1.88665 1.93610 1.91065 1.91320 1.87774 1.92848 1.89691 -2.61792 1.51575 -0.53990 -0.04296 3.09180 -3.09684 -0.98566 1.09085 -0.03073 3.09247 3.08543 -1.07994 0.98598 -0.01911 3.10594 1.31416 -0.77765 -2.89628 -2.84764 1.34373 -0.77490 -0.73055 -2.82237 1.34219 1.23643 -0.86550 -2.96581 -0.84279 -2.94473 1.23815 -2.98952 1.19173 -0.90858 3.01440 -1.16955 0.89084 -0.13436 1.96488 -2.25791 0.51587 -1.56278 2.65588 -2.64503 1.55950 -0.50502 0.69052 -1.37905 2.82495 -2.46854 1.74508 -0.33411 -0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00004 0.00007 -0.00006 -0.00002 0.00001 0.00007 -0.00003 0.00013 -0.00013 -0.00004 -0.00004 0.00006 0.00000 0.00002 -0.00011 0.00008 -0.00010 -0.00009 -0.00007 0.00005 0.00011 0.00077 0.00079 0.00080 0.00016 0.00025 -0.00031 -0.00031 -0.00030 0.00011 0.00013 0.00005 0.00003 0.00001 0.00006 0.00004 0.00002 0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 0.00103 0.00114 0.00112 0.00109 0.00120 0.00118 -0.00051 -0.00072 -0.00070 -0.00041 -0.00062 -0.00060 0.00121 0.00118 0.00105 0.00124 0.00121 0.00107 -0.00001 -0.00007 0.00004 -0.00006 0.00006 -0.00006 0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00004 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00007 0.00001 0.00002 -0.00003 0.00000 0.00009 -0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00011 -0.00002 -0.00004 0.00015 -0.00003 -0.00017 0.00001 -0.00006 0.00003 -0.00002 0.00007 -0.00004 -0.00031 -0.00032 -0.00026 0.00000 0.00006 -0.00011 -0.00015 -0.00016 0.00019 -0.00001 0.00030 0.00024 0.00029 0.00002 -0.00005 0.00003 0.00006 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00011 0.00002 0.00007 0.00014 0.00005 0.00003 0.00010 0.00001 0.00037 0.00042 0.00046 0.00043 0.00048 0.00052 -0.00294 -0.00318 -0.00293 -0.00315 -0.00339 -0.00314 -0.00026 -0.00021 -0.00014 -0.00034 -0.00029 -0.00022 -0.00001 -0.00004 0.00006 -0.00007 0.00008 -0.00009 0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00007 -0.00007 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00014 -0.00015 0.00002 0.00000 -0.00002 -0.00001 0.00008 -0.00006 0.00010 -0.00010 0.00000 0.00011 0.00006 -0.00007 0.00028 -0.00016 -0.00021 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00041 -0.00041 -0.00033 0.00006 0.00017 0.00066 0.00064 0.00064 0.00034 0.00024 0.00000 -0.00008 -0.00001 0.00013 0.00008 0.00008 0.00009 0.00006 0.00005 0.00006 0.00003 0.00002 0.00004 0.00001 0.00000 0.00009 -0.00003 0.00003 0.00012 0.00000 -0.00002 0.00007 -0.00005 0.00140 0.00156 0.00158 0.00152 0.00169 0.00170 -0.00345 -0.00390 -0.00363 -0.00356 -0.00401 -0.00374 0.00095 0.00097 0.00091 0.00089 0.00091 0.00085 2.82212 2.65396 2.80923 2.65035 2.80990 2.65447 2.36509 2.36425 2.36252 2.87759 2.88673 2.09061 2.08165 2.08853 2.08429 2.08997 2.85534 2.85760 2.85612 2.07733 2.08704 2.08419 2.07990 2.08919 2.07982 2.08187 2.08860 2.07825 2.02926 2.01706 2.01635 1.85586 1.92979 1.88490 1.97427 1.93534 1.88222 1.85665 1.91790 1.90554 1.94788 1.94049 1.89494 1.88221 1.91597 1.90319 1.94141 1.93248 1.88840 2.14521 1.92412 2.21384 2.14017 1.93201 2.21083 2.13757 1.92962 2.21586 1.91559 1.91537 1.92660 1.90983 1.92337 1.87260 1.93983 1.90668 1.91354 1.88564 1.93060 1.88643 1.93607 1.91065 1.91323 1.87774 1.92844 1.89695 -2.61833 1.51535 -0.54023 -0.04291 3.09197 -3.09618 -0.98502 1.09149 -0.03039 3.09271 3.08542 -1.08002 0.98598 -0.01898 3.10602 1.31424 -0.77757 -2.89622 -2.84759 1.34379 -0.77486 -0.73053 -2.82233 1.34220 1.23643 -0.86541 -2.96584 -0.84277 -2.94460 1.23815 -2.98954 1.19181 -0.90862 3.01580 -1.16798 0.89242 -0.13283 1.96657 -2.25621 0.51242 -1.56668 2.65225 -2.64859 1.55549 -0.50876 0.69147 -1.37808 2.82586 -2.46765 1.74599 -0.33326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.005731 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.673037e-08 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 7 10 8 11 9 12 10 11 12 8 9 16 17 18 19 20 13 14 15 21 22 23 24 25 26 27 28 29 1.4934 1.4044 1.4865 1.4025 1.4869 1.4047 1.2515 1.2511 1.2502 1.5228 1.5276 1.1063 1.1016 1.1052 1.103 1.106 1.511 1.5122 1.5114 1.0993 1.1044 1.1029 1.1007 1.1056 1.1006 1.1017 1.1052 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 1 1 1 8 8 9 2 2 2 7 7 17 3 3 3 7 7 19 1 1 4 2 2 5 3 3 6 10 10 10 21 21 22 11 11 11 24 24 25 12 12 12 27 27 28 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 12 8 9 16 9 16 16 7 17 18 17 18 18 7 19 20 19 20 20 4 13 13 5 14 14 6 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.2679 115.5692 115.5294 106.3342 110.5695 107.9951 113.1162 110.8828 107.8474 106.3792 109.8875 109.1804 111.6061 111.1797 108.5718 107.8448 109.7802 109.0455 111.2357 110.7214 108.1921 122.9113 110.2432 126.8442 122.6224 110.6881 126.68 122.4724 110.5594 126.9605 109.7559 109.7378 110.3898 109.4194 110.2068 107.2921 111.1374 109.2414 109.642 108.0237 110.6244 108.0969 110.9303 109.4722 109.6184 107.5865 110.4936 108.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 11 11 11 8 8 12 12 12 9 9 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 7 7 7 10 10 8 8 8 11 11 9 9 9 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 8 9 16 4 13 7 17 18 5 14 7 19 20 6 15 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 -149.9959 86.8463 -30.9342 -2.4617 177.1471 -177.4359 -56.4742 62.5012 -1.761 177.1857 176.782 -61.876 56.4926 -1.0948 177.9574 75.296 -44.5563 -165.9446 -163.1579 76.9898 -44.3984 -41.8574 -161.7097 76.902 70.8422 -49.5897 -169.9286 -48.2886 -168.7204 70.9406 -171.2868 68.2814 -52.0576 172.7124 -67.0102 51.0416 -7.698 112.5795 -129.3688 29.5571 -89.5409 152.1707 -151.5492 89.3528 -28.9356 39.5637 -79.0137 161.8578 -141.4369 99.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.09269999999992 AuxInfo=1/0/N:14,15,13,8,9,11,12,10,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s4;s2s5;s3s6;s10;s11;s12;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772668 0.000000 2.797229 4.201804 0.000000 2.310189 4.643779 3.947959 0.000000 4.763405 2.310224 5.210356 6.807579 0.000000 4.788602 6.274886 2.310142 5.037851 7.149753 0.000000 1.429460 2.398754 2.413371 2.783936 4.220094 4.224802 0.000000 2.388863 1.423673 2.914454 4.246910 2.722121 4.901744 1.523059 0.000000 2.401327 3.756497 1.423772 3.095461 5.150128 2.722092 1.524463 2.518189 0.000000 1.364201 4.037115 3.342663 1.223600 6.114501 4.874926 2.363019 3.655980 2.847052 0.000000 4.043845 1.366700 5.131558 6.006274 1.223674 7.196732 3.666778 2.363087 4.875835 5.347678 0.000000 4.071350 5.526374 1.366580 4.809027 6.327310 1.223561 3.677714 4.184706 2.362989 4.358797 6.388111 0.000000 2.340604 4.997701 3.890018 2.407767 6.903499 5.375174 3.602197 4.671810 3.889810 1.498716 6.181832 4.724614 0.000000 4.851785 2.345768 6.435174 6.650678 2.407733 8.555903 4.727937 3.669244 6.099258 6.031129 1.498625 7.742036 6.790688 0.000000 4.882159 6.238429 2.345554 5.905467 6.723447 2.407667 4.743829 4.984491 3.669143 5.242429 6.921312 1.498675 5.245371 8.266939 0.000000 2.060813 2.629126 3.368623 2.620315 4.618907 4.848705 1.097075 2.147809 2.173822 2.636398 3.924119 4.517074 4.076929 4.791694 5.713482 0.000000 2.642489 2.048048 2.594542 4.746277 2.678371 4.734781 2.166326 1.096591 2.774564 3.941248 2.620515 3.814503 4.655263 3.989632 4.313386 3.064053 0.000000 3.346194 2.068239 3.303251 4.899399 2.689461 4.922278 2.162986 1.096249 2.775140 4.500181 2.640472 4.379778 5.621641 4.014176 5.270010 2.498568 1.790001 0.000000 2.702829 4.574067 2.057587 2.516201 6.173893 2.652333 2.183080 3.480995 1.094822 2.586985 5.792951 2.613105 3.607476 6.910151 3.991832 2.520973 3.787645 3.776448 0.000000 3.348233 4.059143 2.061810 3.928176 5.149190 2.695753 2.152479 2.749457 1.097101 3.858850 5.034337 2.639183 4.977217 6.335091 4.009074 2.516893 3.113062 2.552570 1.771636 0.000000 3.278035 5.970191 4.648188 2.546675 7.950379 5.775185 4.425223 5.633433 4.558625 2.128210 7.196860 5.297206 1.093676 7.756243 5.852176 4.748348 5.683839 6.528857 4.036943 5.611871 0.000000 2.614304 4.900438 4.577589 3.102987 6.774893 6.299619 4.027053 4.861025 4.617884 2.133639 5.974245 5.535368 1.092852 6.383099 5.925348 4.482432 4.807149 5.897922 4.502961 5.692930 1.775510 0.000000 2.615891 5.208088 3.332627 3.100856 6.858147 4.763562 3.729195 4.666478 3.709970 2.132917 6.307744 4.005640 1.092988 7.083266 4.312413 4.432080 4.426589 5.585886 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6.967691 3.101684 4.853600 5.195711 3.965346 4.906524 7.042732 2.133029 4.618465 8.280811 1.092977 5.856971 4.480114 5.684506 4.177898 4.553028 5.195200 5.239348 3.592763 8.874861 8.138616 8.949478 1.797594 0.000000 5.883114 7.280579 3.282542 6.682142 7.701628 2.546880 5.694546 5.986333 4.479615 6.124346 7.954698 2.128428 6.086561 9.325196 1.093739 6.605784 5.352867 6.177246 4.664681 4.689857 6.571440 6.830027 5.132096 9.867199 9.353466 9.942401 1.775584 1.775663 0.000000 0.7051734 0.3328883 0.2570092 -18.76688 -10.04094 -10.03832 -10.03478 -9.98669 -9.97330 -9.96829 -9.90954 -9.90563 -9.90411 -1.05275 -1.04419 -1.03901 -0.96943 -0.96331 -0.95784 -0.76803 -0.71953 -0.70312 -0.68219 -0.65214 -0.60158 -0.56130 -0.53979 -0.50196 -0.48072 -0.46752 -0.45535 -0.44757 -0.44389 -0.43713 -0.43150 -0.42007 -0.40793 -0.40487 -0.40139 -0.39126 -0.37452 -0.36688 -0.36292 -0.36159 -0.34762 -0.34062 -0.33727 -0.33194 -0.31794 -0.30394 -0.27973 -0.27033 -0.26648 -0.24119 -0.23779 -0.23549 -0.05373 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2.739887 2.184151 3.495358 1.102960 2.967008 5.858245 2.742739 4.214349 6.971159 4.114863 2.549504 3.872495 3.776596 0.000000 3.441547 4.080322 2.123033 3.979254 5.354925 2.645207 2.179952 2.901594 1.105974 4.128236 5.168130 2.693467 5.517909 6.393259 4.102471 2.436754 3.507630 2.646922 1.789239 0.000000 3.334798 5.748465 5.835663 2.636784 7.753437 7.203105 4.597165 5.684869 5.231282 2.148104 6.921990 6.819185 1.099276 7.282548 7.625806 4.633646 5.792899 6.664017 4.730639 6.162503 0.000000 2.713563 4.576214 5.551801 3.134270 6.377698 7.385837 4.096946 4.757169 5.118580 2.151737 5.548563 6.754277 1.104426 5.817924 7.413569 4.279174 4.730464 5.836786 4.994085 6.073039 1.798742 0.000000 2.600393 5.255807 4.735123 3.222614 6.911532 6.336898 4.046603 4.911598 4.570977 2.158853 6.316328 5.711220 1.102892 6.937993 6.253919 4.511379 4.707577 5.915791 4.249041 5.641185 1.806188 1.777709 0.000000 5.006706 2.492810 6.758207 5.824455 3.305820 8.687573 4.696832 3.963956 6.122111 5.555891 2.167606 8.088483 6.246727 1.100652 8.863279 4.389133 4.510048 4.341984 6.817309 6.289304 6.972378 5.657318 6.895530 0.000000 5.114737 2.900974 6.903972 6.431676 2.992856 9.073151 5.161433 4.223600 6.602845 5.823342 2.147292 8.263346 6.175002 1.105562 8.770874 5.201235 4.330498 4.786690 7.327578 6.979182 7.017461 5.409357 6.631702 1.785135 0.000000 6.085639 3.294623 7.338038 7.324781 2.678586 9.323064 5.697224 4.553077 7.001001 6.903844 2.148672 8.600453 7.536606 1.100562 9.145849 5.634665 4.837843 4.712038 7.860511 7.109221 8.383110 6.906433 8.008761 1.809981 1.785890 0.000000 5.133440 5.946991 2.540398 6.908417 5.867987 3.274431 4.771866 4.536457 3.995396 6.287597 6.410635 2.165081 6.962783 7.890725 1.101674 5.785423 3.919508 4.414629 4.570573 4.320640 7.857549 7.389497 6.401181 8.364155 8.144465 8.459507 0.000000 5.138924 6.760807 2.815149 6.622788 7.140181 3.060971 5.119456 5.355963 4.165727 6.008084 7.465472 2.149300 6.485411 8.871058 1.105234 6.113533 4.782937 5.478374 4.312480 4.715075 7.233143 7.098455 5.764822 9.233546 9.015501 9.586571 1.780735 0.000000 6.187343 7.322391 3.320879 7.538433 7.467627 2.654233 5.746794 5.845327 4.570894 7.122225 7.939219 2.147073 7.859142 9.424251 1.099767 6.638367 5.436131 5.619653 4.858263 4.708654 8.603869 8.477691 7.276368 9.784403 9.748812 10.013665 1.808737 1.791601 0.000000 0.5830758 0.3395614 0.2405093 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6266 LenP2D= 20261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.51D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.327482401137 -801.173517930696 0.153964470441 -801.566202504347 -0.392684573651 -801.598124362929 -0.031921858583 -801.723543792142 -0.125419429213 -801.732555616318 -0.009011824175 -801.732775248644 -0.000219632327 -801.732961339367 -0.000186090723 -801.732966089902 -0.000004750536 -801.733028451902 -0.000062361999 -801.733027845882 0.000000606020 -801.733028730965 -0.000000885083 -801.733028738438 -0.000000007473 -801.733028750261 -0.000000011824 -801.733028750696 -0.000000000434 -801.733028750778 -0.000000000082 -801.733028750772 0.000000000005 -801.733028751 17 7.993305772260e+02 -3.967499874767e+03 1.322243518968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44083022e-01 -1.46567538e-01 8.26763248e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009012680 0.005715226 0.022640696 0.005776043 -0.022332761 -0.005479659 0.013294441 0.001962152 0.020952405 -0.007251963 -0.009260395 -0.042181318 -0.012474932 0.042216491 0.000627044 -0.016564809 -0.005683192 -0.038744580 0.011023401 0.015856224 -0.015057664 -0.023900148 0.008505909 0.003681008 0.008967027 -0.007843142 -0.031195390 -0.007474210 -0.015561396 0.039174159 0.029090932 -0.026734225 0.004908373 -0.005898814 0.016910088 0.035491326 -0.003945103 -0.009525970 0.000678593 0.006786906 0.002477679 0.001960752 -0.005983477 0.003706413 0.001425366 -0.002595996 -0.000958891 -0.008792441 -0.004864201 0.005348246 0.001972479 -0.001943944 0.005534886 -0.004347147 -0.001519511 -0.004935930 -0.004718563 -0.000642280 0.002484215 -0.007292265 -0.002345105 -0.004155672 -0.000689203 0.003938995 0.001455698 0.007614563 0.000688262 0.005533135 0.005753662 0.000994821 -0.007563310 -0.003086107 -0.000341912 -0.007976933 0.001838461 0.002788889 0.003030389 0.000905971 0.005721016 0.002209294 0.005595022 0.003339299 -0.002074016 0.007317079 -0.003676306 0.001659788 -0.000952621 0.042216491 0.013489109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.759407341268 -801.759548368062 -0.000141026794 -801.759547998710 0.000000369352 -801.759568288013 -0.000020289302 -801.759561425322 0.000006862690 -801.759568831139 -0.000007405816 -801.759569107195 -0.000000276056 -801.759569122806 -0.000000015611 -801.759569123573 -0.000000000768 -801.759569123818 -0.000000000245 -801.759569123829 -0.000000000011 -801.759569124 11 7.982254107866e+02 -3.910195612736e+03 1.294640434533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85925 0.95269 0.90589 1.24182 1.01357 1.15427 0.44907 0.18859 0.36090 1.13243 0.85926 0.95467 0.88990 0.97652 1.19155 1.24390 0.16346 0.39648 0.44921 1.13242 0.85928 0.95232 0.89541 1.12968 1.11604 1.16806 0.31825 0.31432 0.37951 1.13254 0.85916 0.97637 0.85939 1.02458 1.26751 1.08340 0.38366 0.42616 0.23597 1.13254 0.85916 0.97716 0.85833 1.30523 1.04712 1.02227 0.44224 0.23044 0.37002 1.13255 0.85915 0.97789 0.85769 1.13790 1.15745 1.07830 0.36898 0.40827 0.26318 1.17441 0.81398 0.74344 0.58704 0.90446 0.83594 0.82058 0.05076 0.02870 0.08161 1.17438 0.81414 0.74727 0.63581 0.71676 0.88655 0.99299 0.02315 0.09088 0.22330 1.17440 0.81413 0.74707 0.62668 0.91618 0.85373 0.82431 0.12582 0.12516 0.09800 1.17470 0.81402 0.81541 0.22071 0.71622 0.80085 0.90280 0.15350 0.06688 0.03965 1.17469 0.81404 0.81459 0.21669 0.85029 0.84888 0.72336 0.04739 0.06051 0.14939 1.17470 0.81403 0.81493 0.21697 0.76270 0.78350 0.87572 0.09548 0.09832 0.05535 1.17416 0.81432 0.72681 0.71781 0.94013 0.92084 0.88676 0.21408 0.19299 0.16701 1.17417 0.81434 0.72734 0.71593 0.88343 0.92295 0.94055 0.16488 0.19525 0.21695 1.17416 0.81434 0.72711 0.71714 0.94846 0.90931 0.88996 0.21402 0.18750 0.17132 0.50470 0.23221 0.50701 0.22380 0.50974 0.25887 0.50943 0.21530 0.50856 0.25033 0.50507 0.24804 0.50214 0.24577 0.50318 0.24662 0.50497 0.24453 0.50189 0.24801 0.50439 0.24805 0.50395 0.24556 0.50183 0.24666 0.50467 0.24700 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.258487 -0.257361 -0.265288 -0.248740 -0.244527 -0.241356 -0.040926 -0.305233 -0.305470 0.295245 0.300148 0.308297 -0.754923 -0.755789 -0.753309 0.263088 0.269185 0.231392 0.275279 0.241108 0.246893 0.252088 0.250195 0.250499 0.250099 0.247560 0.250490 0.251507 0.248334 0.00000 4.37372742e-01 -3.69587610e-01 9.15946831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1117 -0.9394 2.3281 2.7456 -88.4852 -90.6353 -88.0560 -8.4034 -12.2485 -6.2721 0.5736 -1.5765 1.0029 -8.4034 -12.2485 -6.2721 83.3161 -7.5014 -9.6625 -22.7177 -40.5162 30.3413 9.8063 -5.1745 33.2895 -22.7390 -3228.6110 -1966.2041 -424.8228 139.5553 -227.8058 97.9369 -46.7518 -88.6918 31.0980 -949.0771 -655.6824 -418.9591 51.7077 -114.5541 67.9534 0 -801.7595691 5.827E-9 1.514E-5 0.4264934,-1.1720889,0.7455955,-6.2477241,-9.1064526,-4.66314 C01 [X(C9H14O6)] 0.4373727 -0.3695876 0.9159468 @ -0.000012694 -0.000020659 -0.000012515 0.000028402 0.000005914 0.000017079 -0.000034786 0.000031716 0.000023615 -0.000004643 -0.000008051 -0.000010834 0.000005497 0.000014902 0.000013982 0.000001648 0.000001487 0.000007680 0.000035275 -0.000004074 0.000016232 -0.000019140 0.000008234 -0.000008937 -0.000007640 -0.000011780 -0.000046317 0.000013597 0.000036951 0.000020326 -0.000022623 -0.000039983 -0.000036858 0.000029337 -0.000025977 -0.000009299 0.000009086 -0.000001662 -0.000004399 -0.000025064 -0.000004055 0.000034445 0.000001564 0.000013188 -0.000003348 -0.000009267 0.000003014 -0.000003917 -0.000001942 -0.000000321 0.000001300 0.000000607 -0.000000731 0.000002903 -0.000000230 -0.000001692 0.000010708 0.000001640 0.000002785 0.000007107 -0.000003023 0.000000746 -0.000000775 -0.000000194 -0.000002981 -0.000002711 -0.000004951 -0.000000225 0.000000519 0.000009304 0.000006629 -0.000011603 0.000007528 0.000005060 -0.000005002 0.000005945 0.000001280 -0.000010904 0.000000710 -0.000000453 0.000000333 -0.000003049 -0.000007408 0.000005638 -0.000000895 -0.000001853 0.000005554 204.09269999999992 AuxInfo=1/0/N:14,15,13,8,9,11,12,10,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s4;s2s5;s3s6;s10;s11;s12;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000005541 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:14,15,13,8,9,11,12,10,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s4;s2s5;s3s6;s10;s11;s12;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8340.inp" -scrdir="/scratch/" chk=000005541-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005541 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000021 0.150607 0.032080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.829671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.5702275004 178 416 178 58 58 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 29 29 29 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 0 204.09269999999992 AuxInfo=1/0/N:14,15,13,8,9,11,12,10,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s4;s2s5;s3s6;s10;s11;s12;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937563 0.000000 2.991481 4.273638 0.000000 2.334284 4.351483 4.455938 0.000000 4.777755 2.329008 5.141544 6.577439 0.000000 4.930252 6.285679 2.328521 5.600736 7.144549 0.000000 1.493407 2.409430 2.436469 2.760972 4.221885 4.229826 0.000000 2.414179 1.486547 2.826417 4.144575 2.733978 4.866109 1.522777 0.000000 2.483297 3.782018 1.486894 3.323123 5.209392 2.731976 1.527570 2.545348 0.000000 1.404434 3.905733 4.023189 1.251548 5.984895 5.567784 2.461541 3.657467 3.234917 0.000000 4.177438 1.402545 5.199867 5.730922 1.251087 7.247324 3.712844 2.444726 4.959050 5.209198 0.000000 4.294623 5.614822 1.404733 5.460609 6.290328 1.250188 3.735947 4.143886 2.446319 5.159522 6.479362 0.000000 2.392491 4.843519 5.011595 2.473331 6.742961 6.622796 3.780761 4.732358 4.531805 1.510984 5.977186 6.097209 0.000000 5.061467 2.398414 6.575305 6.285179 2.472271 8.619999 4.791201 3.773186 6.177032 5.830587 1.512185 7.896084 6.441133 0.000000 5.156186 6.386340 2.397649 6.647002 6.639650 2.473750 4.821415 4.923900 3.772948 6.137117 7.040411 1.511383 6.835652 8.502267 0.000000 2.115420 2.522881 3.384034 2.385603 4.617550 4.821993 1.106305 2.178021 2.143191 2.540769 3.894670 4.559054 3.990622 4.730969 5.778068 0.000000 2.554608 2.130105 2.691870 4.684882 2.674676 4.941099 2.183489 1.101562 2.960784 3.943079 2.703737 3.991329 4.751420 4.089609 4.453195 3.085890 0.000000 3.386245 2.123879 2.940983 4.874138 2.726262 4.648478 2.180925 1.105206 2.706728 4.570061 2.738201 4.035563 5.751245 4.135579 4.838991 2.648302 1.791764 0.000000 2.675701 4.586933 2.130107 2.863333 6.213669 2.739888 2.184150 3.495358 1.102959 2.967007 5.858245 2.742739 4.214349 6.971159 4.114864 2.549504 3.872495 3.776596 0.000000 3.441547 4.080322 2.123033 3.979254 5.354925 2.645207 2.179953 2.901595 1.105975 4.128236 5.168131 2.693467 5.517909 6.393260 4.102472 2.436754 3.507631 2.646922 1.789240 0.000000 3.334799 5.748465 5.835664 2.636785 7.753437 7.203105 4.597165 5.684869 5.231282 2.148105 6.921990 6.819185 1.099276 7.282549 7.625806 4.633646 5.792899 6.664017 4.730639 6.162503 0.000000 2.713563 4.576213 5.551802 3.134270 6.377697 7.385837 4.096946 4.757169 5.118579 2.151737 5.548562 6.754276 1.104427 5.817923 7.413569 4.279174 4.730464 5.836785 4.994085 6.073039 1.798743 0.000000 2.600393 5.255807 4.735124 3.222614 6.911532 6.336898 4.046603 4.911598 4.570976 2.158853 6.316328 5.711220 1.102892 6.937993 6.253919 4.511379 4.707577 5.915791 4.249041 5.641185 1.806187 1.777710 0.000000 5.006706 2.492810 6.758208 5.824455 3.305820 8.687573 4.696832 3.963956 6.122111 5.555891 2.167606 8.088483 6.246726 1.100652 8.863280 4.389133 4.510048 4.341984 6.817309 6.289305 6.972378 5.657318 6.895530 0.000000 5.114737 2.900974 6.903973 6.431676 2.992856 9.073151 5.161434 4.223600 6.602845 5.823342 2.147292 8.263346 6.175002 1.105562 8.770875 5.201236 4.330499 4.786690 7.327578 6.979183 7.017461 5.409357 6.631702 1.785135 0.000000 6.085639 3.294623 7.338038 7.324781 2.678586 9.323064 5.697224 4.553077 7.001001 6.903844 2.148672 8.600453 7.536606 1.100561 9.145849 5.634665 4.837843 4.712038 7.860510 7.109221 8.383110 6.906432 8.008761 1.809981 1.785890 0.000000 5.133440 5.946991 2.540397 6.908416 5.867987 3.274431 4.771865 4.536457 3.995396 6.287597 6.410635 2.165082 6.962782 7.890725 1.101674 5.785423 3.919507 4.414628 4.570573 4.320640 7.857549 7.389496 6.401181 8.364154 8.144465 8.459506 0.000000 5.138924 6.760808 2.815148 6.622787 7.140181 3.060971 5.119456 5.355963 4.165727 6.008084 7.465472 2.149301 6.485410 8.871058 1.105234 6.113533 4.782937 5.478373 4.312480 4.715075 7.233143 7.098455 5.764821 9.233546 9.015501 9.586571 1.780735 0.000000 6.187343 7.322391 3.320879 7.538433 7.467628 2.654233 5.746794 5.845327 4.570894 7.122225 7.939219 2.147073 7.859142 9.424251 1.099767 6.638367 5.436131 5.619653 4.858264 4.708654 8.603869 8.477691 7.276368 9.784403 9.748812 10.013665 1.808738 1.791601 0.000000 C9H14O6 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 0 204.09269999999992 AuxInfo=1/0/N:14,15,13,8,9,11,12,10,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s4;s2s5;s3s6;s10;s11;s12;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5830759 0.3395614 0.2405093 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= 7021 NPrTT= 35868 LenC2= 6266 LenP2D= 20261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.51D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.357041381446 -801.459643351706 -0.102601970260 -801.506619718879 -0.046976367172 -801.036544228398 0.470075490481 -801.732848562305 -0.696304333907 -801.757291700439 -0.024443138134 -801.759277382329 -0.001985681890 -801.759529600031 -0.000252217702 -801.759563684397 -0.000034084366 -801.759568252529 -0.000004568133 -801.759550614145 0.000017638384 -801.759550435208 0.000000178937 -801.759550747552 -0.000000312344 -801.759550787049 -0.000000039497 -801.759550804729 -0.000000017680 -801.759550805239 -0.000000000510 -801.759550805302 -0.000000000063 -801.759550805318 -0.000000000015 -801.759550805 18 7.982255544039e+02 -3.910195995995e+03 1.294640663285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 1.33D+02 3.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 8.67D+01 2.00D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 2.74D-01 4.83D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 9.88D-05 1.05D-03. 59 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 4.16D-09 5.33D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 1.52D-13 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.409 -4.532 121.464 -3.736 -5.768 100.303 181.901 -4.049 198.656 -20.845 -31.056 188.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1315.400S 2017-04-14T03:28:57.000+02:00 -18.81628 -18.81352 -18.81337 -18.77025 -18.77005 -18.76642 -10.04001 -10.03984 -10.03688 -9.98394 -9.97327 -9.96833 -9.91550 -9.91499 -9.91378 -1.02099 -1.01606 -1.01257 -0.94482 -0.93853 -0.93421 -0.75633 -0.70706 -0.69752 -0.68065 -0.64567 -0.58363 -0.54478 -0.52590 -0.49941 -0.45825 -0.45397 -0.44683 -0.44181 -0.43306 -0.42803 -0.42231 -0.41238 -0.40419 -0.39789 -0.39290 -0.38591 -0.37378 -0.36702 -0.36359 -0.35996 -0.33844 -0.33522 -0.33138 -0.32438 -0.31732 -0.30338 -0.27045 -0.26800 -0.26348 -0.23764 -0.23615 -0.23331 -0.05605 -0.05417 -0.05097 0.02926 0.03860 0.05898 0.07585 0.09615 0.09771 0.10384 0.11682 0.12331 0.12505 0.13132 0.13447 0.14663 0.15068 0.15451 0.15585 0.16468 0.16547 0.16929 0.17535 0.17849 0.18265 0.19078 0.19841 0.21961 0.22967 0.23736 0.24423 0.24718 0.25226 0.25366 0.25796 0.26184 0.26931 0.27838 0.29232 0.30142 0.31350 0.32259 0.33968 0.35964 0.36824 0.37301 0.39006 0.39744 0.42075 0.43650 0.45751 0.46513 0.48107 0.48852 0.49973 0.52440 0.54407 0.55726 0.58469 0.61694 0.62835 0.64127 0.65217 0.67545 0.69327 0.69727 0.70854 0.77647 0.79531 0.80695 0.81905 0.84262 0.84685 0.85492 0.87326 0.88011 0.88773 0.90033 0.91001 0.91578 0.95502 0.96910 1.00964 1.03985 1.05853 1.06038 1.07181 1.07538 1.08348 1.09245 1.10223 1.13152 1.14713 1.18506 1.22977 1.27025 1.27758 1.31692 1.35479 1.61825 1.62186 1.65459 1.67814 1.70199 1.73594 22.35170 22.36206 22.37103 22.45228 22.56238 22.59106 22.60099 22.60272 22.60802 41.48322 41.49190 41.50379 41.50943 41.51194 41.51839 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.258596 -0.257375 -0.265299 -0.248776 -0.244524 -0.241378 -0.040638 -0.305263 -0.305563 0.295319 0.300137 0.308338 -0.754901 -0.755763 -0.753328 0.263013 0.269187 0.231385 0.275275 0.241123 0.246884 0.252077 0.250192 0.250490 0.250098 0.247554 0.250487 0.251507 0.248336 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 O O O O O O C C C C C C C C C -0.258596 -0.257375 -0.265299 -0.248776 -0.244524 -0.241378 0.222375 0.195309 0.210835 0.295319 0.300137 0.308338 -0.005748 -0.007621 -0.002997 0.00000 -5.69145683e-01 2.58879632e-01 8.80836842e-01 1.30408946e+02 -4.53168676e+00 1.21463514e+02 -3.73643856e+00 -5.76815670e+00 1.00302766e+02 -9.9632 -4.8422 -2.8700 0.0005 0.0008 0.0009 4.7146 17.8551 22.3071 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 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 -8.2443 17.8375 22.2892 29.9968 39.4078 40.8093 46.4411 51.3315 66.5608 113.4017 146.0012 174.7845 190.2640 194.7162 205.3013 246.8173 305.0087 388.9111 395.2213 434.3319 441.9258 555.8649 564.5383 566.1074 581.8737 603.2644 625.1425 642.9495 770.0432 824.3619 848.9121 902.7650 916.2223 927.3937 967.1059 992.2673 997.4830 1008.3654 1027.3039 1042.6570 1044.0263 1045.1957 1070.9602 1140.8065 1192.2080 1194.1692 1207.6258 1215.3687 1219.7384 1291.6366 1337.6059 1356.2561 1378.1428 1383.8315 1385.6392 1387.7085 1451.7007 1452.5299 1453.1617 1453.6346 1454.4782 1455.7041 1457.1526 1465.6109 1650.6885 1652.0817 1655.5614 3006.4981 3007.4422 3008.6865 3015.0540 3025.7392 3037.7142 3087.9606 3097.5253 3099.2954 3100.4953 3106.3911 3140.6210 3142.9494 3144.4135 1.1252 8.4330 5.0677 5.5584 2.3629 1.1763 3.1187 1.2621 3.6864 4.1094 4.5096 4.3920 5.9786 4.8346 5.1686 3.3831 2.5603 3.2958 3.1003 2.8592 3.5830 3.5282 3.0838 3.1525 4.4244 5.3057 4.1248 4.4071 3.5347 5.3748 4.6719 3.5028 2.7336 4.4563 3.1167 1.8594 1.8262 2.4026 2.7441 1.6747 1.6658 1.6538 2.5865 1.7970 3.2286 3.3615 1.1296 3.8162 1.1717 1.4603 1.3130 1.4346 1.4608 1.2504 1.2532 1.3588 1.0672 1.0615 1.0511 1.0555 1.0621 1.0517 1.0581 1.0756 9.7485 9.4350 9.6773 1.0385 1.0382 1.0370 1.0609 1.0607 1.0835 1.1050 1.0968 1.0950 1.0937 1.1037 1.1026 1.1019 1.1012 0.0000 0.0016 0.0015 0.0029 0.0022 0.0012 0.0040 0.0020 0.0096 0.0311 0.0566 0.0791 0.1275 0.1080 0.1284 0.1214 0.1403 0.2937 0.2853 0.3178 0.4123 0.6423 0.5791 0.5953 0.8826 1.1376 0.9498 1.0734 1.2349 2.1520 1.9837 1.6820 1.3520 2.2582 1.7175 1.0787 1.0706 1.4393 1.7063 1.0727 1.0698 1.0644 1.7478 1.3779 2.7038 2.8244 0.9706 3.3212 1.0271 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