Gaussian 09 GINC-KIMIK2063 CBGUSER 000036484 EM64L-G09RevD.01 5-May-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 256.2119999999999 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.1,10.1,15.3,16.3/rA:34S3S3OOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s11;s12;s5;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10376.inp" -scrdir="/scratch/" chk=000036484.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 000036484 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 1 1 1 2 2 2 3 4 5 6 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 7 4 6 8 11 12 15 16 10 11 17 18 12 19 20 13 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 1.6107 1.6125 1.501 1.6109 1.6125 1.5011 1.4247 1.4248 1.4207 1.4208 1.5357 1.5319 1.0973 1.0966 1.532 1.0966 1.0971 1.5228 1.0981 1.523 1.0981 1.0947 1.0954 1.0959 1.096 1.0947 1.0955 1.0948 1.0953 1.0938 1.0953 1.0937 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 5 4 4 6 1 2 1 2 10 10 10 11 11 17 9 9 9 12 12 19 3 3 3 9 9 13 4 4 4 10 10 14 11 11 11 23 23 24 12 12 12 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 1 1 1 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 7 6 8 8 11 12 15 16 11 17 18 17 18 18 12 19 20 19 20 20 9 13 21 13 21 21 10 14 22 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 98.4 108.6514 107.6793 98.3937 108.6437 107.6863 114.6554 114.6442 114.797 114.7907 112.0642 108.8055 109.6212 109.0069 109.7726 107.4527 112.0686 109.4079 108.9909 109.7719 108.9684 107.521 109.1635 108.8319 109.8143 111.2168 108.1013 109.6997 109.1629 108.8374 109.86 111.2153 108.1533 109.5999 112.5442 110.6873 111.2993 106.495 107.3661 108.2138 111.276 112.5623 110.7059 107.3621 108.2132 106.4857 110.911 111.0111 108.1234 110.3146 108.154 108.216 111.0112 108.1197 110.9121 108.2125 110.3225 108.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 3 7 6 8 4 8 1 1 1 2 2 2 1 1 1 2 2 2 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 3 3 3 9 9 9 21 21 21 4 4 4 10 10 10 22 22 22 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 5 5 4 4 6 6 11 11 11 12 12 12 15 15 15 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 15 15 12 12 16 16 9 13 21 10 14 22 29 30 31 32 33 34 12 19 20 12 19 20 12 19 20 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -171.9511 -59.9984 172.7209 59.9921 -171.9574 -60.002 172.7178 59.998 178.4435 -60.0013 60.0947 178.444 -59.9996 60.0053 -65.5398 57.4766 176.0353 57.4815 176.0337 -65.5457 -178.8829 -56.888 60.4227 60.5022 -177.5028 -60.1922 -56.7407 65.2543 -177.4351 -58.4148 -178.5133 61.0008 62.0833 -58.0153 -178.5012 179.5294 59.4308 -61.0551 -60.7628 179.1332 58.7378 177.4504 57.3464 -63.049 59.9447 -60.1593 179.4453 71.4361 -169.5274 -49.1416 -168.2692 -49.2327 71.1532 -48.7307 70.3058 -169.3084 -49.2546 71.314 -169.6366 71.042 -168.3894 -49.34 -169.4205 -48.8519 70.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 9870 NPrTT= 47974 LenC2= 8173 LenP2D= 24890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.53D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00014580 0.00000001 0.00000001 0.00000000 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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.48908 3.57078 3.06321 3.49168 3.56786 3.06346 2.83612 2.83648 2.78186 2.78185 2.90983 2.91181 2.08921 2.09924 2.91214 2.09918 2.08915 2.90045 2.09951 2.90058 2.10003 2.08470 2.09023 2.08640 2.08619 2.08480 2.09042 2.09901 2.08490 2.08735 2.08477 2.08730 2.09851 1.78894 1.86299 1.81758 1.78975 1.86157 1.82057 2.04771 2.04633 2.00189 2.00283 1.98166 1.91116 1.91969 1.90259 1.87186 1.87353 1.98106 1.91995 1.91157 1.87202 1.90260 1.87329 1.85267 1.88330 1.89328 1.98554 1.93226 1.91322 1.85382 1.88326 1.89398 1.98505 1.93335 1.91098 1.93249 1.92597 1.92574 1.88769 1.89776 1.89317 1.92692 1.93300 1.92442 1.89792 1.89284 1.88772 1.93697 1.85971 1.91524 1.90578 1.91502 1.93061 1.85617 1.91740 1.93771 1.93060 1.90691 1.91449 -1.55514 0.34981 1.76533 -0.17385 -1.58784 0.32022 1.76477 -0.17415 2.33577 -1.81279 0.25867 2.32387 -1.82464 0.24451 0.25104 2.32397 -1.86842 2.35286 -1.84043 0.28029 3.08882 -1.09688 0.95809 0.95799 3.05547 -1.17275 -1.09687 1.00061 3.05558 -1.13356 3.08133 0.91774 1.00202 -1.06627 3.05332 3.02526 0.95696 -1.20662 -1.12891 3.08556 0.92445 3.02984 0.96112 -1.19998 1.00679 -1.06192 3.06016 1.08724 -3.10652 -1.01461 3.13789 -1.05587 1.03604 -0.97144 1.11798 -3.07329 -1.00901 1.09414 -3.10027 1.04274 -3.13729 -1.04851 -3.06726 -0.96411 1.12467 -0.00005 -0.00001 0.00007 0.00007 0.00003 -0.00004 0.00005 -0.00007 0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00011 -0.00005 0.00006 0.00015 -0.00002 0.00001 0.00000 -0.00004 0.00014 0.00016 -0.00006 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00006 0.00001 -0.00006 -0.00002 0.00000 0.00000 -0.00008 0.00006 0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00006 0.00013 0.00005 0.00001 -0.00001 0.00003 0.00004 0.00011 0.00009 0.00009 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00007 -0.00006 0.00007 0.00006 -0.00004 -0.00004 0.00007 0.00007 0.00008 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 0.00008 0.00008 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.48907 3.57076 3.06320 3.49167 3.56784 3.06345 2.83611 2.83647 2.78185 2.78182 2.90983 2.91180 2.08921 2.09924 2.91213 2.09917 2.08915 2.90045 2.09950 2.90057 2.10003 2.08470 2.09023 2.08640 2.08619 2.08480 2.09042 2.09901 2.08489 2.08736 2.08476 2.08730 2.09850 1.78894 1.86299 1.81757 1.78975 1.86158 1.82056 2.04770 2.04632 2.00187 2.00280 1.98165 1.91115 1.91970 1.90259 1.87187 1.87353 1.98105 1.91997 1.91157 1.87203 1.90259 1.87330 1.85266 1.88331 1.89329 1.98554 1.93226 1.91322 1.85381 1.88326 1.89398 1.98505 1.93335 1.91098 1.93249 1.92597 1.92574 1.88769 1.89776 1.89317 1.92692 1.93300 1.92442 1.89792 1.89284 1.88772 1.93697 1.85971 1.91524 1.90578 1.91502 1.93062 1.85615 1.91740 1.93770 1.93061 1.90692 1.91449 -1.55511 0.34982 1.76526 -0.17391 -1.58778 0.32028 1.76474 -0.17420 2.33584 -1.81272 0.25874 2.32389 -1.82462 0.24453 0.25106 2.32398 -1.86841 2.35293 -1.84036 0.28037 3.08876 -1.09695 0.95804 0.95793 3.05542 -1.17278 -1.09693 1.00055 3.05553 -1.13352 3.08137 0.91778 1.00205 -1.06624 3.05335 3.02529 0.95700 -1.20659 -1.12890 3.08557 0.92447 3.02984 0.96113 -1.19998 1.00680 -1.06192 3.06016 1.08725 -3.10652 -1.01461 3.13788 -1.05588 1.03603 -0.97144 1.11797 -3.07330 -1.00903 1.09413 -3.10028 1.04272 -3.13731 -1.04853 -3.06728 -0.96412 1.12465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000040 0.000539 0.000146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.188957e-05 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 R32 R33 1 1 1 2 2 2 3 4 5 6 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 7 4 6 8 11 12 15 16 10 11 17 18 12 19 20 13 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 1.8463 1.8896 1.621 1.8477 1.888 1.6211 1.5008 1.501 1.4721 1.4721 1.5398 1.5409 1.1056 1.1109 1.541 1.1108 1.1055 1.5349 1.111 1.5349 1.1113 1.1032 1.1061 1.1041 1.104 1.1032 1.1062 1.1107 1.1033 1.1046 1.1032 1.1046 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 5 4 4 6 1 2 1 2 10 10 10 11 11 17 9 9 9 12 12 19 3 3 3 9 9 13 4 4 4 10 10 14 11 11 11 23 23 24 12 12 12 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 1 1 1 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 7 6 8 8 11 12 15 16 11 17 18 17 18 18 12 19 20 19 20 20 9 13 21 13 21 21 10 14 22 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 102.4988 106.7413 104.1397 102.5449 106.66 104.3108 117.3254 117.2458 114.6996 114.754 113.5406 109.5013 109.99 109.0105 107.2499 107.3455 113.5064 110.0052 109.5249 107.2591 109.0108 107.3317 106.1503 107.9054 108.4772 113.7629 110.7104 109.6195 106.216 107.9028 108.5172 113.735 110.7726 109.4911 110.7238 110.3501 110.337 108.1568 108.7335 108.4707 110.4042 110.7526 110.2611 108.7427 108.4516 108.1585 110.98 106.5534 109.7353 109.1932 109.7226 110.6161 106.3505 109.8588 111.0225 110.6155 109.2579 109.692 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 5 7 3 7 6 8 4 8 1 1 1 2 2 2 1 1 1 2 2 2 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 3 3 3 9 9 9 21 21 21 4 4 4 10 10 10 22 22 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 5 5 4 4 6 6 11 11 11 12 12 12 15 15 15 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 15 15 12 12 16 16 9 13 21 10 14 22 29 30 31 32 33 34 12 19 20 12 19 20 12 19 20 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -89.1032 20.0426 101.1458 -9.9609 -90.9767 18.3474 101.1141 -9.9783 133.8298 -103.8652 14.8205 133.1482 -104.5442 14.0094 14.3835 133.1536 -107.0526 134.8087 -105.4491 16.0593 176.9766 -62.8466 54.8946 54.8886 175.0654 -67.1934 -62.8463 57.3305 175.0717 -64.9484 176.5472 52.5826 57.4115 -61.0929 174.9425 173.3344 54.8301 -69.1345 -64.682 176.7894 52.9674 173.5969 55.0683 -68.7537 57.6851 -60.8435 175.3345 62.2945 -177.9906 -58.1328 179.7879 -60.4972 59.3606 -55.6593 64.0556 -176.0866 -57.8121 62.6897 -177.6322 59.7446 -179.7535 -60.0754 -175.7412 -55.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2119999999999 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.1,10.1,15.3,16.3/rA:34S3S3OOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s11;s12;s5;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.806637 0.000000 1.610674 6.202552 0.000000 6.201357 1.610884 4.597361 0.000000 1.612527 8.074929 2.439947 6.515866 0.000000 8.084538 1.612513 6.528690 2.439979 8.271159 0.000000 1.501028 8.448498 2.528585 6.846461 2.514648 8.967115 0.000000 8.440310 1.501102 6.837313 2.528694 8.950710 2.514807 8.966565 0.000000 3.902421 4.422929 2.410284 2.933395 4.816281 4.987575 4.396852 4.696201 0.000000 4.405741 3.902628 2.910059 2.410375 4.957346 4.816456 4.695079 4.396864 1.535685 0.000000 2.557086 5.897794 1.424726 4.348518 3.777326 6.356691 3.011175 6.227722 1.531902 2.544106 0.000000 5.884767 2.557127 4.332692 1.424751 6.332621 3.777313 6.226652 3.011089 2.544251 1.531998 3.909007 0.000000 2.968033 6.720876 2.397830 5.277023 4.386953 6.931659 3.594106 6.901422 2.520773 3.892994 1.522847 5.065004 0.000000 6.708800 2.968118 5.263622 2.398039 6.908842 4.386984 6.899682 3.594130 3.893321 2.520936 5.064791 1.522975 6.376857 0.000000 2.557432 9.470737 3.775049 7.918713 1.420744 9.660230 2.993653 10.360351 6.170251 6.293063 5.014657 7.690407 5.478427 8.177515 0.000000 9.480959 2.557339 7.931643 3.775089 9.662116 1.420754 10.376318 2.993766 6.319838 6.170401 7.712729 5.014610 8.199396 5.478403 11.043013 0.000000 4.197994 4.033105 2.671187 2.593105 4.947977 4.265096 5.001997 4.442383 1.097253 2.156074 2.155354 2.778219 2.736200 4.188360 6.344481 5.595142 0.000000 4.711757 4.526260 3.357518 3.269897 5.790073 5.186611 5.036212 4.437028 1.096587 2.166059 2.164667 2.760812 2.759012 4.173336 7.100407 6.402893 1.768674 0.000000 4.496932 4.711886 3.233336 3.357192 5.135594 5.791283 4.423210 5.045557 2.163323 1.096578 2.758481 2.164736 4.182172 2.742636 6.355438 7.102607 3.061791 2.527339 0.000000 4.016477 4.185243 2.569227 2.653503 4.233879 4.925357 4.454166 4.990828 2.158344 1.097088 2.780210 2.154822 4.178018 2.752909 5.569918 6.323302 2.475904 3.065249 1.769307 0.000000 2.792401 6.439920 2.072784 4.922970 4.089871 7.105650 2.651951 6.663603 2.144290 2.770740 1.098140 4.180830 2.156944 5.172189 5.175346 8.453908 3.050515 2.479432 2.532099 3.133615 0.000000 6.421142 2.792319 4.899550 2.073366 7.077758 4.090306 6.655838 2.651706 2.753339 2.145044 4.169737 1.098132 5.164117 2.155779 8.428361 5.175547 3.105222 2.514813 2.493599 3.050673 4.324662 0.000000 2.722654 7.779489 2.782843 6.302487 4.274483 8.004093 3.158601 7.968122 3.481914 4.719520 2.189917 6.004485 1.094706 7.235168 5.137574 9.281611 3.788117 3.712009 4.844105 4.924622 2.461882 6.112135 0.000000 4.015392 6.682759 3.346919 5.375587 5.458997 6.940823 4.448902 6.623732 2.692710 4.155305 2.167405 5.122652 1.095428 6.515790 6.548342 8.121353 2.956469 2.477402 4.398156 4.681873 2.569705 4.990217 1.754796 0.000000 3.193969 6.627712 2.593798 5.234269 4.377501 6.584591 4.185725 6.917381 2.875264 4.266612 2.175456 5.315691 1.095942 6.667001 5.496320 7.816940 2.653892 3.256705 4.782575 4.397328 3.071703 5.516490 1.765122 1.775256 0.000000 6.622093 3.195516 5.229936 2.594469 6.567274 4.378850 6.921670 4.187074 4.279165 2.874171 5.324642 2.175303 6.674134 1.095972 7.799201 5.497907 4.427328 4.786796 3.230623 2.668529 5.532412 3.070825 7.506149 6.968953 6.852155 0.000000 7.767417 2.721609 6.289240 2.782306 7.982253 4.273172 7.965290 3.158518 4.717631 3.482359 6.002685 2.190227 7.234072 1.094672 9.260404 5.136201 4.930228 4.833698 3.701464 3.801167 6.117445 2.461345 8.138109 7.265461 7.498836 1.765073 0.000000 6.665220 4.015113 5.355353 3.347404 6.913171 5.458986 6.616421 4.448001 4.145526 2.693935 5.114560 2.167771 6.509520 1.095452 8.095370 6.547997 4.683478 4.371895 2.458574 2.985559 4.990394 2.567930 7.260822 6.649276 6.956234 1.775293 1.754681 0.000000 2.852748 9.873474 4.129384 8.305315 2.080254 10.221803 2.700254 10.701209 6.436634 6.452799 5.226780 7.894219 5.795061 8.287069 1.094811 11.626797 6.782109 7.301917 6.327268 5.797845 5.155320 8.582676 5.370920 6.808907 6.006436 7.966695 9.380051 8.059429 0.000000 2.788851 10.066624 4.187445 8.507117 2.081812 10.147133 3.345132 10.902423 6.586528 6.933122 5.325564 8.349535 5.486343 8.975869 1.095250 11.510587 6.694410 7.461666 7.042188 6.287219 5.544592 9.029435 5.003030 6.549889 5.417650 8.646273 10.052755 8.936141 1.797435 0.000000 3.492889 9.729441 4.477889 8.239574 2.044951 9.857479 3.996071 10.739559 6.823355 6.801303 5.815877 8.102812 6.359821 8.461635 1.093839 11.210739 6.909049 7.817126 6.926425 5.954017 6.043432 8.932807 6.113838 7.442668 6.279791 7.951114 9.524241 8.424939 1.772382 1.773433 0.000000 10.076995 2.788786 8.520231 4.187545 10.149599 2.081849 10.918219 3.345311 6.959023 6.586690 8.371276 5.325534 8.996950 5.486296 11.511053 1.095285 6.316318 7.083442 7.459710 6.677911 9.054076 5.544454 10.073230 8.960796 8.663632 5.419454 5.001432 6.549420 12.062006 12.054744 11.611413 0.000000 9.745096 3.492703 8.258616 4.477809 9.864973 2.044839 10.760133 3.996089 6.833887 6.823447 8.130688 5.815747 8.489247 6.359700 11.215768 1.093739 5.986141 6.982946 7.819206 6.884044 8.963055 6.043759 9.550899 8.456220 7.975352 6.281163 6.112260 7.442414 11.883714 11.615850 11.340092 1.773340 0.000000 9.878669 2.852703 8.312064 4.129439 10.219108 2.080283 10.712445 2.700396 6.471656 6.436769 7.910104 5.226761 8.303160 5.795108 11.622914 1.094820 5.807554 6.368179 7.309001 6.761452 8.602499 5.155586 9.395990 8.079894 7.978511 6.008061 5.370024 6.808379 12.170426 12.057867 11.875158 1.797557 1.772283 0.000000 0.8626405 0.1357621 0.1348373 -18.79541 -18.74661 -18.74655 -9.96719 -9.96699 -9.95684 -9.95677 -9.89706 -9.89678 -9.89163 -9.89146 -7.86483 -7.86473 -5.88507 -5.88497 -5.88465 -5.88455 -5.87388 -5.87378 -1.07699 -1.07684 -0.99215 -0.99182 -0.94446 -0.94425 -0.75868 -0.73673 -0.69167 -0.68139 -0.66226 -0.61867 -0.60267 -0.57224 -0.53154 -0.52706 -0.50532 -0.49960 -0.47454 -0.47289 -0.43604 -0.43356 -0.42826 -0.41819 -0.41458 -0.41297 -0.39875 -0.39801 -0.38643 -0.37706 -0.37183 -0.36146 -0.34835 -0.34106 -0.33773 -0.32836 -0.32125 -0.31456 -0.31165 -0.29353 -0.28905 -0.26640 -0.26255 -0.25507 -0.25439 -0.25428 -0.25221 -0.21183 -0.21123 -0.01807 -0.01803 -0.01172 -0.01148 0.04943 0.05013 0.08443 0.08620 0.09292 0.10238 0.10490 0.10610 0.11175 0.11811 0.12068 0.12332 0.14322 0.14792 0.15360 0.15785 0.17064 0.17182 0.17388 0.17596 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1.105562 2.174830 2.169412 2.785164 2.827370 4.242078 5.421552 3.387917 0.000000 4.871655 4.206856 3.387556 3.463992 5.192437 3.624964 5.003922 4.421902 1.110870 2.185080 2.150226 2.857013 2.752431 4.260838 5.284891 3.355165 1.785663 0.000000 4.224612 4.867466 3.467870 3.388883 3.613797 5.207850 4.480717 4.978729 2.185249 1.110836 2.857749 2.150472 4.260165 2.754074 3.375468 5.293439 3.095514 2.508206 0.000000 3.522971 4.410980 2.612254 2.634972 2.932779 4.845702 4.412068 5.068857 2.175110 1.105530 2.786124 2.169542 4.244071 2.825062 3.437396 5.409572 2.553602 3.095598 1.785452 0.000000 2.784175 6.284970 2.131591 4.976785 3.416321 5.854287 2.484844 6.704617 2.195321 2.790379 1.111011 4.257949 2.176067 5.255479 3.417524 5.830770 3.098154 2.557757 2.622030 3.044591 0.000000 6.297888 2.781898 4.979823 2.132477 5.857676 3.458688 6.750330 2.457341 2.793784 2.196470 4.260622 1.111286 5.258112 2.174673 5.863859 3.468898 3.049242 2.624772 2.556395 3.099252 4.524349 0.000000 3.501323 7.297299 2.725812 6.340215 5.045477 6.275699 3.146523 7.968591 3.527924 4.756355 2.184289 6.077868 1.103178 7.330375 5.438090 6.238634 3.827508 3.766962 4.947044 4.903902 2.494718 6.251374 0.000000 4.655162 6.343707 3.426972 5.684147 5.780644 5.198600 4.322031 6.760562 2.842085 4.254131 2.181747 5.310590 1.106104 6.682761 5.956325 4.830873 3.209128 2.562066 4.428112 4.786767 2.544967 5.186136 1.789124 0.000000 4.201599 5.900037 2.685978 5.226732 5.532553 4.686757 4.434042 6.727739 2.832189 4.282953 2.180055 5.304043 1.104075 6.720809 6.142397 4.796601 2.634973 3.098514 4.828088 4.500274 3.095184 5.432840 1.793974 1.793395 0.000000 5.921133 4.207461 5.230760 2.684468 4.720196 5.542047 6.789306 4.457535 4.284503 2.835803 5.307530 2.180883 6.723789 1.103964 4.889041 6.167376 4.497825 4.830488 3.106600 2.636569 5.434271 3.094644 7.478323 7.081527 6.916475 0.000000 7.314134 3.515840 6.342626 2.729686 6.296957 5.077496 8.024135 3.186405 4.756364 3.528124 6.078280 2.184747 7.330530 1.103229 6.308807 5.493567 4.903824 4.946217 3.766415 3.828027 6.248222 2.490754 8.232134 7.457649 7.475815 1.794028 0.000000 6.354798 4.662615 5.680103 3.426454 5.196502 5.811670 6.818852 4.339065 4.251491 2.837112 5.306837 2.180745 6.679369 1.106205 4.882500 6.007264 4.783223 4.428672 2.558298 3.199619 5.179292 2.544562 7.454446 6.783658 7.075536 1.793171 1.789265 0.000000 2.765086 8.323172 3.853240 6.639418 2.138158 8.418531 2.228444 8.681667 4.762971 4.353326 3.947671 5.729973 5.069243 5.972913 1.110750 8.570793 5.637119 5.298899 3.742298 4.058014 3.093173 6.293046 4.933540 5.544574 5.924492 5.779886 7.067903 5.581450 0.000000 3.631080 8.605607 4.782775 6.803438 2.075994 9.058619 3.729800 8.982457 5.674943 4.830055 5.180019 5.948335 6.494239 5.763341 1.103279 9.394807 6.439152 6.340809 4.273108 4.280397 4.514618 6.691049 6.470000 7.051015 7.210884 5.314796 6.809580 5.361977 1.804645 0.000000 3.466453 7.064994 3.916171 5.342654 2.117856 7.492869 3.565808 7.311594 4.128333 3.193512 3.925505 4.312020 5.354061 4.281598 1.104580 7.713687 4.994207 4.682002 2.491104 2.913481 3.261301 4.950070 5.583677 5.764620 6.085680 4.083182 5.359786 3.842475 1.811614 1.815355 0.000000 8.535037 3.638681 6.726347 4.783224 9.017748 2.073281 8.926303 3.751143 4.791927 5.667580 5.886016 5.204749 5.675463 6.537045 9.378988 1.103212 4.224235 4.249652 6.344884 6.419268 6.645631 4.566929 6.716294 5.294268 5.198510 7.234836 6.531427 7.104758 9.501753 10.399011 8.738736 0.000000 6.996575 3.453440 5.263997 3.901280 7.440022 2.119386 7.263805 3.549890 3.145128 4.110501 4.245772 3.936922 4.196643 5.379374 7.684287 1.104552 2.844724 2.461604 4.677953 4.963081 4.902990 3.304799 5.275878 3.779271 3.972563 6.093594 5.622164 5.801348 7.751009 8.721328 7.043378 1.815270 0.000000 8.298435 2.771173 6.599394 3.872670 8.418214 2.138479 8.675438 2.240758 4.328037 4.775514 5.690167 3.990130 5.906028 5.137008 8.598358 1.110483 4.018247 3.713929 5.320677 5.646595 6.266637 3.152171 7.001154 5.519999 5.692207 5.979541 5.016629 5.621765 8.824216 9.549294 7.805086 1.805097 1.811032 0.000000 0.6815327 0.1870250 0.1600090 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= 203 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 47974 LenC2= 8586 LenP2D= 26362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.62D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1560.94048213193 -1560.24783439293 0.692647738999 -1560.86274957631 -0.614915183373 -1560.29268471663 0.570064859680 -1561.67694134690 -1.384256630272 -1561.67864390258 -0.001702555683 -1561.68112563182 -0.002481729236 -1561.68120451988 -0.000078888062 -1561.68124414342 -0.000039623543 -1561.68125352993 -0.000009386512 -1561.68125638536 -0.000002855421 -1561.68147779816 -0.000221412809 -1561.68147790503 -0.000000106867 -1561.68147769251 0.000000212519 -1561.68147805100 -0.000000358491 -1561.68147806250 -0.000000011498 -1561.68147806261 -0.000000000111 -1561.68147806262 -0.000000000006 -1561.68147806262 -0.000000000001 -1561.68147806266 -0.000000000038 -1561.68147806 20 1.558918670080e+03 -6.651447252243e+03 2.048434046841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18935533e-05 -6.62157821e-01 -3.35569761e-02 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 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.065846279 -0.005097841 -0.138519721 0.065807249 -0.018516334 0.137240772 0.094639961 -0.031113756 0.035407282 -0.094271242 -0.028066089 -0.038614371 0.029528453 -0.082560832 0.059131932 -0.028813750 -0.076366915 -0.067261199 -0.043805850 0.092601387 0.060559821 0.043015247 0.098548717 -0.050734870 -0.002734578 -0.012185616 0.008499820 0.003105025 -0.009796970 -0.010096591 0.021396777 0.031430088 -0.021313575 -0.021700342 0.029071131 0.024808297 -0.001181733 0.006105245 -0.010859526 0.001101459 0.004656636 0.011524810 -0.025393076 -0.008915830 0.010544156 0.025489171 -0.007574600 -0.011315061 0.002578518 -0.003645190 -0.003266070 -0.001019002 0.006456286 -0.004006305 0.000939663 0.005737167 0.005141204 -0.002724418 -0.004044182 0.002588645 -0.004736959 0.004818642 0.004976258 0.004675118 0.005379928 -0.004411254 -0.007265429 0.001792308 -0.000644192 0.003645733 0.003923382 -0.002310701 0.003370605 -0.004871341 -0.001345000 -0.003389641 -0.004972831 0.000839671 0.007255826 0.001714923 0.000762071 -0.003633105 0.003627921 0.002639724 -0.004377307 0.005113349 0.002314582 -0.006846143 -0.000311533 -0.006639151 0.004915754 -0.003732029 0.001247691 0.006813037 -0.000883004 0.006573290 -0.004882745 -0.003675668 -0.001675338 0.004344005 0.005353451 -0.001787099 0.138519721 0.035321792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1561.83896227354 -1561.83896273642 -0.000000462875 -1561.83922999864 -0.000267262222 -1561.83922584617 0.000004152476 -1561.83923059713 -0.000004750964 -1561.83923015732 0.000000439808 -1561.83923063460 -0.000000477279 -1561.83923063869 -0.000000004085 -1561.83923063891 -0.000000000220 -1561.83923063923 -0.000000000321 -1561.83923063928 -0.000000000059 -1561.83923063931 -0.000000000029 -1561.83923064 12 1.556091142191e+03 -6.640291357263e+03 2.045292674717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -88.257366 -88.257260 -18.800372 -18.800165 -18.800142 -18.800038 -18.796870 -18.796826 -9.965573 -9.965115 -9.947664 -9.947565 -9.903672 -9.903468 -9.892983 -9.892923 -7.849541 -7.849441 -5.869989 -5.869884 -5.869008 -5.868916 -5.863021 -5.862918 -0.981252 -0.981090 -0.919846 -0.919150 -0.909188 -0.908785 -0.739179 -0.709860 -0.667191 -0.657187 -0.651388 -0.602189 -0.598651 -0.583379 -0.526399 -0.523444 -0.477806 -0.470760 -0.450452 -0.448485 -0.416935 -0.414122 -0.408813 -0.408591 -0.401147 -0.399255 -0.391384 -0.378364 -0.375592 -0.367115 -0.365287 -0.356620 -0.350312 -0.328100 -0.321710 -0.318700 -0.318593 -0.313059 -0.304788 -0.297964 -0.295279 -0.269355 -0.268888 -0.261409 -0.261067 -0.250543 -0.245638 -0.239074 -0.237348 -0.107714 -0.107500 -0.093426 -0.092537 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13.818429 13.819058 29.630744 29.641237 57.415891 57.393125 57.391271 57.412631 57.406057 57.386415 57.379782 57.376232 105.860211 105.859677 105.851358 105.851448 105.845068 105.843664 495.119490 495.141204 1.556091142191D+03 PT14803.500S Fri May 5 01:54:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 1.109005 1.108910 -0.499941 -0.499122 -0.462834 -0.462771 -0.614631 -0.614808 -0.407940 -0.404761 -0.004395 -0.004204 -0.729818 -0.729698 -0.518310 -0.518329 0.250215 0.203876 0.202827 0.252272 0.241697 0.240557 0.233475 0.229248 0.238527 0.238272 0.233465 0.228961 0.256876 0.219154 0.254128 0.219094 0.254142 0.256860 0.00000 -18.80004 -18.79687 -18.79683 -9.96557 -9.96512 -9.94766 -9.94756 -9.90367 -9.90347 -9.89298 -9.89292 -7.84954 -7.84944 -5.86999 -5.86988 -5.86901 -5.86892 -5.86302 -5.86292 -0.98125 -0.98109 -0.91985 -0.91915 -0.90919 -0.90879 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74144 1.22673 0.98492 1.00026 1.22524 0.72990 1.79115 1.80004 1.79124 0.21135 0.20929 0.21144 0.60281 0.72946 0.60212 0.38979 0.39897 0.40025 0.74144 1.22673 0.98492 1.00025 1.22527 0.72987 1.79156 1.79976 1.79110 0.21133 0.20931 0.21144 0.60759 0.72605 0.60076 0.40944 0.38715 0.39210 1.13271 0.85903 0.96563 0.97104 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AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.1,10.1,15.3,16.3/rA:34S3S3OOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s11;s12;s5;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000036484 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H18O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.2119999999999 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.1,10.1,15.3,16.3/rA:34S3S3OOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s11;s12;s5;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16306.inp" -scrdir="/scratch/" chk=000036484-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 000036484 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000104 0.099256 0.029596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.044166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.0682403913 212 480 212 73 73 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2119999999999 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.1,10.1,15.3,16.3/rA:34S3S3OOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s11;s12;s5;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495714 0.000000 1.846343 5.885002 0.000000 5.894484 1.847719 4.473780 0.000000 1.889573 7.309601 2.913684 5.515347 0.000000 7.288143 1.888032 5.488894 2.914479 7.569758 0.000000 1.620980 8.342806 2.785815 6.820567 2.773904 7.986404 0.000000 8.324765 1.621114 6.787189 2.785599 7.988617 2.775928 8.953239 0.000000 3.994406 4.113113 2.431708 2.992966 4.300494 3.720184 4.415145 4.655482 0.000000 4.125720 3.990735 2.994925 2.433042 3.721293 4.309206 4.700107 4.391896 1.539814 0.000000 2.864514 5.574689 1.500810 4.366335 3.711130 4.994057 3.051534 6.193231 1.540865 2.576929 0.000000 5.587116 2.864691 4.367077 1.500998 5.005442 3.732830 6.238868 3.042432 2.576566 1.541036 3.956226 0.000000 3.731721 6.243439 2.454512 5.382937 5.014017 5.206997 3.641705 6.886218 2.576046 3.952449 1.534855 5.152592 0.000000 6.259259 3.739282 5.383698 2.454675 5.223586 5.037915 6.943004 3.662248 3.952155 2.575833 5.152746 1.534919 6.491032 0.000000 2.839405 7.791848 3.795384 6.026602 1.472095 8.104744 2.921018 8.191522 4.625063 3.910479 4.086268 5.164892 5.410671 5.220087 0.000000 7.743238 2.838886 5.968013 3.796459 8.079034 1.472091 8.161292 2.925424 3.879220 4.622919 5.116700 4.111811 5.151739 5.451813 8.395731 0.000000 4.409535 3.509269 2.631122 2.608757 4.846996 2.918174 5.079771 4.369551 1.105562 2.174830 2.169413 2.785163 2.827371 4.242078 5.421551 3.387918 0.000000 4.871656 4.206856 3.387556 3.463992 5.192437 3.624965 5.003922 4.421902 1.110870 2.185080 2.150227 2.857012 2.752432 4.260838 5.284891 3.355165 1.785663 0.000000 4.224612 4.867466 3.467870 3.388883 3.613798 5.207850 4.480717 4.978730 2.185249 1.110836 2.857750 2.150472 4.260165 2.754074 3.375468 5.293439 3.095514 2.508206 0.000000 3.522971 4.410980 2.612254 2.634972 2.932779 4.845702 4.412068 5.068857 2.175111 1.105530 2.786124 2.169542 4.244071 2.825063 3.437396 5.409573 2.553602 3.095598 1.785453 0.000000 2.784175 6.284969 2.131591 4.976785 3.416321 5.854287 2.484845 6.704617 2.195320 2.790379 1.111011 4.257948 2.176067 5.255479 3.417524 5.830770 3.098154 2.557757 2.622030 3.044591 0.000000 6.297888 2.781898 4.979823 2.132477 5.857675 3.458688 6.750330 2.457342 2.793784 2.196470 4.260623 1.111286 5.258112 2.174673 5.863859 3.468898 3.049242 2.624772 2.556394 3.099252 4.524348 0.000000 3.501323 7.297299 2.725811 6.340215 5.045477 6.275700 3.146523 7.968592 3.527924 4.756355 2.184288 6.077868 1.103178 7.330375 5.438089 6.238634 3.827508 3.766962 4.947044 4.903902 2.494718 6.251374 0.000000 4.655163 6.343707 3.426972 5.684148 5.780644 5.198600 4.322032 6.760563 2.842085 4.254131 2.181747 5.310590 1.106105 6.682761 5.956325 4.830873 3.209128 2.562066 4.428113 4.786767 2.544968 5.186136 1.789124 0.000000 4.201599 5.900037 2.685977 5.226732 5.532552 4.686757 4.434042 6.727739 2.832188 4.282952 2.180055 5.304043 1.104074 6.720809 6.142396 4.796602 2.634973 3.098514 4.828088 4.500274 3.095184 5.432839 1.793974 1.793394 0.000000 5.921133 4.207461 5.230760 2.684468 4.720196 5.542048 6.789306 4.457536 4.284503 2.835803 5.307530 2.180884 6.723790 1.103965 4.889041 6.167376 4.497825 4.830488 3.106601 2.636569 5.434271 3.094644 7.478323 7.081527 6.916474 0.000000 7.314134 3.515840 6.342627 2.729686 6.296957 5.077496 8.024136 3.186406 4.756365 3.528124 6.078281 2.184748 7.330531 1.103229 6.308808 5.493568 4.903824 4.946217 3.766415 3.828028 6.248221 2.490754 8.232134 7.457649 7.475814 1.794028 0.000000 6.354798 4.662616 5.680103 3.426454 5.196502 5.811671 6.818852 4.339065 4.251492 2.837113 5.306838 2.180746 6.679370 1.106205 4.882500 6.007265 4.783223 4.428672 2.558298 3.199619 5.179291 2.544563 7.454446 6.783659 7.075536 1.793171 1.789265 0.000000 2.765086 8.323173 3.853240 6.639418 2.138158 8.418532 2.228444 8.681667 4.762971 4.353327 3.947672 5.729973 5.069243 5.972913 1.110749 8.570794 5.637120 5.298900 3.742298 4.058014 3.093174 6.293046 4.933540 5.544575 5.924492 5.779886 7.067903 5.581450 0.000000 3.631080 8.605607 4.782776 6.803439 2.075995 9.058620 3.729800 8.982458 5.674943 4.830056 5.180020 5.948336 6.494240 5.763342 1.103280 9.394808 6.439152 6.340809 4.273108 4.280398 4.514618 6.691050 6.470000 7.051016 7.210884 5.314796 6.809581 5.361977 1.804645 0.000000 3.466454 7.064994 3.916171 5.342654 2.117857 7.492870 3.565808 7.311594 4.128333 3.193512 3.925505 4.312020 5.354062 4.281598 1.104581 7.713687 4.994207 4.682002 2.491104 2.913481 3.261301 4.950070 5.583677 5.764621 6.085680 4.083181 5.359786 3.842475 1.811615 1.815355 0.000000 8.535037 3.638681 6.726347 4.783223 9.017748 2.073281 8.926303 3.751142 4.791927 5.667580 5.886017 5.204748 5.675463 6.537045 9.378988 1.103212 4.224235 4.249652 6.344884 6.419268 6.645631 4.566929 6.716295 5.294268 5.198511 7.234836 6.531427 7.104758 9.501754 10.399012 8.738736 0.000000 6.996576 3.453440 5.263998 3.901280 7.440022 2.119387 7.263806 3.549890 3.145129 4.110501 4.245772 3.936921 4.196643 5.379374 7.684287 1.104551 2.844724 2.461604 4.677953 4.963081 4.902990 3.304798 5.275879 3.779272 3.972564 6.093594 5.622164 5.801349 7.751009 8.721329 7.043379 1.815270 0.000000 8.298436 2.771174 6.599394 3.872670 8.418215 2.138480 8.675438 2.240758 4.328037 4.775514 5.690168 3.990130 5.906028 5.137008 8.598358 1.110483 4.018247 3.713929 5.320678 5.646596 6.266637 3.152172 7.001155 5.519999 5.692207 5.979541 5.016629 5.621766 8.824217 9.549295 7.805086 1.805096 1.811032 0.000000 C8H18O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2119999999999 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.1,10.1,15.3,16.3/rA:34S3S3OOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s11;s12;s5;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6815326 0.1870250 0.1600090 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= 9870 NPrTT= 47974 LenC2= 8586 LenP2D= 26362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.62D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1560.96813050451 -1561.14584182433 -0.177711319820 -1558.88954604236 2.256295781972 -1561.08101915081 -2.191473108454 -1561.53463027313 -0.453611122316 -1561.58890945110 -0.054279177974 -1561.75638101985 -0.167471568747 -1561.80413532154 -0.047754301695 -1561.83687515488 -0.032739833336 -1561.83859207860 -0.001716923722 -1561.83881994905 -0.000227870448 -1561.83893142369 -0.000111474644 -1561.83894003283 -0.000008609140 -1561.83915747404 -0.000217441204 -1561.83915288929 0.000004584749 -1561.83915792687 -0.000005037585 -1561.83915774394 0.000000182936 -1561.83915798075 -0.000000236810 -1561.83915804537 -0.000000064618 -1561.83915804602 -0.000000000658 -1561.83915804618 -0.000000000153 -1561.83915804633 -0.000000000155 -1561.83915805 22 1.556091721034e+03 -6.640292858692e+03 2.045293739221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 4.24D+02 6.27D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.70D+02 4.80D+00. 102 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.59D+00 2.23D-01. 102 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.09D-03 3.22D-03. 60 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.74D-07 2.81D-05. 8 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.67D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.37D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.94D-15 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.945 18.851 179.517 -0.079 0.210 116.209 352.671 25.982 380.947 -0.605 0.812 273.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2178.800S Fri May 5 02:03:30 2017 -88.25734 -88.25723 -18.80034 -18.80016 -18.80010 -18.80004 -18.79685 -18.79681 -9.96557 -9.96511 -9.94766 -9.94756 -9.90367 -9.90347 -9.89299 -9.89292 -7.84952 -7.84942 -5.86997 -5.86986 -5.86899 -5.86889 -5.86300 -5.86290 -0.98124 -0.98108 -0.91984 -0.91914 -0.90918 -0.90878 -0.73918 -0.70986 -0.66719 -0.65718 -0.65139 -0.60219 -0.59865 -0.58337 -0.52639 -0.52344 -0.47780 -0.47075 -0.45044 -0.44848 -0.41694 -0.41412 -0.40881 -0.40859 -0.40114 -0.39925 -0.39138 -0.37836 -0.37558 -0.36711 -0.36528 -0.35662 -0.35031 -0.32810 -0.32170 -0.31869 -0.31859 -0.31305 -0.30478 -0.29796 -0.29527 -0.26935 -0.26888 -0.26140 -0.26105 -0.25052 -0.24562 -0.23907 -0.23734 -0.10770 -0.10749 -0.09341 -0.09252 -0.03497 -0.03429 0.06337 0.06380 0.07137 0.07357 0.07728 0.08937 0.09808 0.10533 0.11452 0.12046 0.13135 0.13862 0.15190 0.15735 0.15945 0.16224 0.16509 0.17303 0.17588 0.17700 0.18479 0.19580 0.20115 0.20362 0.21030 0.23428 0.23594 0.23899 0.25139 0.25743 0.27205 0.28037 0.28428 0.29360 0.30290 0.30474 0.31483 0.33902 0.34827 0.35213 0.36982 0.38576 0.39074 0.41086 0.42372 0.42722 0.45294 0.45690 0.46479 0.46688 0.47277 0.47894 0.49262 0.50401 0.51596 0.54068 0.58301 0.59546 0.60878 0.64119 0.65501 0.66113 0.66318 0.66842 0.69015 0.71136 0.73081 0.75729 0.76577 0.78327 0.80043 0.81334 0.81544 0.83919 0.85847 0.86975 0.88872 0.90386 0.91291 0.93429 0.94323 0.96891 0.98003 0.99891 1.01896 1.04515 1.05543 1.05787 1.06141 1.07827 1.08498 1.08591 1.09131 1.10612 1.11512 1.11977 1.18760 1.19817 1.22141 1.27238 1.28094 1.30508 1.31229 1.33443 1.50039 1.52254 1.53812 1.67700 1.69430 5.01493 5.01553 5.03006 5.03329 5.04149 5.04465 7.21018 7.22657 22.44330 22.48086 22.48683 22.55094 22.61635 22.63526 22.63940 22.68869 41.34937 41.35157 41.42473 41.42607 41.50096 41.50947 191.41766 191.43726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.953822 0.954126 -0.440048 -0.439690 -0.416949 -0.417232 -0.567153 -0.567410 -0.371948 -0.372913 -0.003708 -0.004813 -0.697536 -0.697383 -0.516984 -0.516465 0.259964 0.170517 0.170454 0.259425 0.226518 0.228651 0.238015 0.205891 0.231576 0.231991 0.236813 0.205902 0.258882 0.244044 0.225185 0.244239 0.225801 0.258412 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 S O O O O O O C C C C C C C C 0.953822 0.954126 -0.440048 -0.439690 -0.416949 -0.417232 -0.567153 -0.567410 0.058533 0.056966 0.222810 0.223837 -0.022053 -0.022677 0.211128 0.211988 0.00000 1.82457582e-03 6.12554765e-03 1.08323279e+00 1.82945168e+02 1.88514224e+01 1.79516758e+02 -7.94449566e-02 2.09746619e-01 1.16208636e+02 -20.2747 -16.3765 -14.6602 -0.0019 0.0010 0.0013 6.3962 12.3372 21.6573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8956 -8.0931 21.6385 24.8911 34.5707 69.5704 97.2192 101.1076 110.7441 130.1183 131.1600 142.3499 160.1638 161.9917 168.8058 177.9454 204.7517 214.2225 233.9746 241.8101 254.1221 283.7490 296.3884 349.8674 355.7969 409.9621 417.9343 439.3314 444.0660 466.2867 467.4222 495.1148 500.9030 565.6030 570.7482 749.3802 779.2956 807.8221 895.8544 896.2168 902.6177 905.5129 923.4765 924.2749 929.8910 987.5839 1037.7246 1054.3513 1091.0655 1091.2014 1110.5976 1123.2220 1124.5559 1125.5250 1130.3619 1143.5322 1204.4093 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