Gaussian 09 GINC-KIMIK2034 CBGUSER 000257978 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2257999999998 0 1 AuxInfo=1/0/N:21,10,19,20,14,18,16,17,12,13,15,8,9,11,6,7,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s7s9;s8;s8;s9;;s12s15;s13s15;s11;s14;s18s19;s15;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15005.inp" -scrdir="/scratch/" chk=000257978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257978 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 21 21 2 3 6 8 7 7 9 10 11 12 13 11 14 22 23 24 18 16 25 17 26 19 27 16 17 21 28 29 20 30 20 31 32 33 34 35 1.4386 1.4452 1.7625 1.7327 1.2203 1.2256 1.4046 1.4838 1.4659 1.3988 1.3994 1.42 1.4241 1.1035 1.1035 1.108 1.4153 1.3951 1.096 1.3942 1.097 1.3843 1.0886 1.4059 1.4067 1.4914 1.0884 1.0884 1.3836 1.0983 1.4082 1.0921 1.088 1.0989 1.0989 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 2 2 2 3 3 6 1 1 9 4 4 5 1 1 12 6 6 11 6 6 6 22 22 23 7 7 9 8 8 16 8 8 17 9 9 19 16 16 17 12 12 15 13 13 15 11 11 20 14 14 20 18 18 19 15 15 15 33 33 34 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 6 8 6 8 8 9 10 10 5 11 11 12 13 13 11 14 14 22 23 24 23 24 24 9 18 18 16 25 25 17 26 26 19 27 27 17 21 21 15 28 28 15 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 125.3892 108.1188 107.3485 105.5194 107.6834 99.8906 125.5168 116.2241 118.2591 124.0067 117.731 118.2059 120.0129 120.1342 119.8214 123.0306 119.1104 117.8569 111.3198 112.0949 109.5338 108.2829 109.2126 106.2355 123.1624 116.7375 120.0341 120.2458 120.0733 119.6776 120.2777 119.9238 119.7954 120.9113 119.2524 119.8081 119.5141 120.2597 120.2194 120.0763 119.8564 120.0641 120.0552 119.9043 120.0369 120.8182 118.3592 120.8159 120.7575 119.8941 119.3452 119.434 120.5345 120.0309 112.6514 112.6551 110.5366 106.9773 106.8328 106.8309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 8 8 2 2 3 3 6 6 1 1 10 10 1 1 1 9 9 9 4 4 5 5 1 1 13 13 1 1 12 12 6 6 14 14 6 6 11 11 7 7 9 9 8 8 25 25 8 8 26 26 9 9 27 27 17 17 21 21 16 16 21 21 16 16 16 17 17 17 11 11 30 30 14 14 31 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 9 10 9 10 9 10 12 13 12 13 12 13 11 14 11 14 22 23 24 22 23 24 9 18 9 18 16 25 16 25 17 26 17 26 7 18 7 18 19 27 19 27 20 30 20 30 15 28 15 28 15 29 15 29 20 31 20 31 12 28 12 28 13 29 13 29 33 34 35 33 34 35 19 32 19 32 18 32 18 32 124.7125 -55.2457 -11.6121 168.4298 -123.2306 56.8112 -166.6481 11.3084 -29.221 148.7355 80.6961 -101.3474 -40.9419 138.5223 139.0155 -41.5203 -78.6504 159.8911 42.2326 101.3883 -20.0703 -137.7287 -175.2907 1.7503 2.0889 179.1299 179.084 -0.2593 1.1211 -178.2222 -179.0724 0.292 -1.112 178.2524 -8.7983 174.2543 171.7312 -5.2162 -175.8543 2.2092 3.6376 -178.2989 -173.6805 5.3865 3.4583 -177.4747 -0.5066 -179.8538 178.8394 -0.5079 0.4876 179.8013 -178.8775 0.4362 -0.2003 179.1512 -178.2531 1.0985 -0.1197 179.2262 -179.1701 0.1757 0.1291 -179.1837 179.1799 -0.1328 -150.887 -29.7536 89.6798 30.0693 151.2027 -89.364 0.0709 179.8074 -178.9731 0.7634 -1.7105 178.5516 178.9345 -0.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 11018 LenP2D= 34914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.76D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00520 0.00636 0.00838 0.00884 0.01054 0.01556 0.01575 0.01763 0.01796 0.01967 0.02025 0.02027 0.02073 0.02079 0.02088 0.02108 0.02114 0.02130 0.02132 0.02143 0.02148 0.02199 0.02355 0.05114 0.06610 0.07079 0.07157 0.07329 0.07787 0.09680 0.10140 0.11299 0.13580 0.14787 0.15748 0.15903 0.15975 0.15994 0.15995 0.15999 0.15999 0.16000 0.16004 0.16009 0.16059 0.16147 0.16313 0.17107 0.19049 0.21643 0.21998 0.22023 0.22539 0.22608 0.23635 0.23713 0.24659 0.24903 0.24963 0.25187 0.25541 0.26736 0.30069 0.32824 0.33272 0.33308 0.33367 0.33421 0.33732 0.33774 0.33800 0.34013 0.34124 0.34561 0.34612 0.34983 0.34995 0.35042 0.35083 0.37084 0.37659 0.40361 0.41362 0.41825 0.42705 0.43678 0.44992 0.45097 0.45879 0.46097 0.46803 0.46850 0.47747 0.55324 0.74328 0.88782 0.95064 0.99013 RFO step: Lambda=-1.57115933D-07. 1 2 0.00092685 0.00000045 0.00000117 0.00000111 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 R34 R35 R36 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 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.06466 3.06490 3.73786 3.57037 2.43892 2.42764 2.67043 2.78897 2.82419 2.65526 2.65477 2.71074 2.69833 2.10168 2.08595 2.08400 2.66582 2.66843 2.06864 2.66887 2.06914 2.65929 2.06789 2.68539 2.68494 2.86722 2.07109 2.07110 2.66307 2.06626 2.67364 2.06984 2.06794 2.08555 2.08560 2.09224 2.16986 1.83006 1.87963 1.83794 1.87669 1.84585 1.96848 1.89154 2.10535 2.16970 2.03739 2.07272 2.06361 2.06393 2.15558 2.11595 2.12582 2.04141 2.01521 1.88034 1.87753 1.90118 1.90193 1.88365 2.15494 2.00806 2.11630 2.05258 2.10569 2.12453 2.05382 2.10258 2.12633 2.12367 2.07614 2.08337 2.07247 2.10549 2.10484 2.11658 2.08036 2.08622 2.11533 2.08167 2.08614 2.10069 2.06336 2.11888 2.09702 2.08819 2.09777 2.08529 2.09296 2.10481 1.94835 1.94866 1.93111 1.88877 1.87176 1.87172 3.00040 -0.90554 0.68537 3.06261 -1.29874 1.07850 -2.81130 0.31856 -0.43463 2.69524 1.52247 -1.63086 -1.21653 1.92592 2.79339 -0.34735 -1.26330 2.89105 0.86438 1.04299 -1.08585 -3.11252 2.66741 -0.56792 -0.55849 2.48936 3.13511 0.02296 0.00591 -3.10624 -3.13513 -0.02561 -0.00593 3.10359 -0.15649 3.08446 2.98429 -0.05794 -3.12932 0.01011 0.01309 -3.13067 -2.99551 0.12154 0.05462 -3.11152 -0.00226 -3.13582 3.10955 -0.02401 0.00230 3.13439 -3.10676 0.02533 0.03541 -3.12780 -3.10401 0.01597 -0.00103 3.13249 -3.11267 0.02085 0.00101 -3.13105 3.11267 -0.01940 -2.64983 -0.53303 1.55024 0.52227 2.63907 -1.56085 -0.00449 3.12029 -3.12075 0.00403 -0.03992 3.11860 3.12341 -0.00125 -0.00001 0.00009 -0.00003 -0.00008 0.00014 -0.00014 -0.00008 -0.00008 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00006 0.00009 0.00000 0.00002 -0.00002 0.00005 -0.00007 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00016 0.00006 -0.00011 0.00010 -0.00010 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 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0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00026 0.00011 -0.00010 0.00004 0.00030 -0.00015 0.00004 0.00015 -0.00006 -0.00024 0.00031 0.00003 0.00007 -0.00010 -0.00005 -0.00011 0.00016 0.00003 0.00019 0.00010 -0.00003 -0.00009 -0.00021 0.00014 -0.00003 -0.00012 0.00006 -0.00004 -0.00002 0.00005 0.00001 -0.00005 -0.00005 -0.00005 0.00011 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00006 0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00013 0.00023 0.00040 0.00050 0.00027 0.00037 0.00092 0.00087 0.00098 0.00094 0.00102 0.00098 -0.00013 -0.00038 -0.00017 -0.00041 -0.00071 -0.00083 -0.00073 -0.00076 -0.00087 -0.00078 -0.00137 -0.00147 -0.00130 -0.00140 0.00000 -0.00011 0.00005 -0.00006 -0.00002 0.00002 -0.00006 -0.00003 -0.00023 -0.00013 0.00001 0.00011 0.00012 0.00018 -0.00011 -0.00006 -0.00001 0.00008 -0.00009 0.00000 -0.00002 -0.00011 0.00009 0.00000 0.00005 0.00013 0.00001 0.00009 0.00011 -0.00001 0.00005 -0.00006 0.00000 0.00010 -0.00001 0.00008 -0.00002 -0.00010 -0.00001 -0.00009 -0.00049 -0.00047 -0.00049 -0.00050 -0.00049 -0.00050 0.00007 -0.00002 -0.00002 -0.00012 -0.00008 0.00002 0.00003 0.00013 3.06469 3.06505 3.73778 3.56998 2.43915 2.42743 2.67041 2.78870 2.82417 2.65529 2.65481 2.71068 2.69827 2.10170 2.08599 2.08407 2.66586 2.66840 2.06865 2.66883 2.06913 2.65929 2.06790 2.68538 2.68494 2.86718 2.07109 2.07111 2.66305 2.06626 2.67367 2.06984 2.06794 2.08555 2.08561 2.09225 2.16982 1.82980 1.87974 1.83784 1.87673 1.84614 1.96833 1.89158 2.10550 2.16964 2.03715 2.07303 2.06364 2.06400 2.15548 2.11590 2.12571 2.04157 2.01524 1.88052 1.87763 1.90114 1.90184 1.88344 2.15508 2.00802 2.11619 2.05264 2.10564 2.12452 2.05386 2.10259 2.12628 2.12362 2.07609 2.08348 2.07246 2.10549 2.10485 2.11657 2.08036 2.08623 2.11534 2.08167 2.08614 2.10069 2.06339 2.11884 2.09696 2.08825 2.09777 2.08536 2.09291 2.10480 1.94836 1.94867 1.93109 1.88878 1.87177 1.87171 3.00053 -0.90531 0.68577 3.06311 -1.29848 1.07887 -2.81039 0.31943 -0.43365 2.69617 1.52349 -1.62988 -1.21666 1.92554 2.79323 -0.34776 -1.26401 2.89022 0.86365 1.04223 -1.08673 -3.11330 2.66604 -0.56940 -0.55979 2.48796 3.13511 0.02286 0.00596 -3.10630 -3.13515 -0.02559 -0.00599 3.10356 -0.15672 3.08434 2.98430 -0.05784 -3.12920 0.01028 0.01298 -3.13073 -2.99552 0.12163 0.05452 -3.11152 -0.00228 -3.13593 3.10964 -0.02401 0.00235 3.13451 -3.10675 0.02542 0.03552 -3.12781 -3.10395 0.01591 -0.00103 3.13259 -3.11268 0.02094 0.00099 -3.13115 3.11266 -0.01948 -2.65032 -0.53350 1.54975 0.52177 2.63859 -1.56135 -0.00442 3.12026 -3.12077 0.00391 -0.04001 3.11861 3.12344 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.003698 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385220e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 21 21 2 3 6 8 7 7 9 10 11 12 13 11 14 22 23 24 18 16 25 17 26 19 27 16 17 21 28 29 20 30 20 31 32 33 34 35 1.6217 1.6219 1.978 1.8894 1.2906 1.2847 1.4131 1.4759 1.4945 1.4051 1.4048 1.4345 1.4279 1.1122 1.1038 1.1028 1.4107 1.4121 1.0947 1.4123 1.0949 1.4072 1.0943 1.421 1.4208 1.5173 1.096 1.096 1.4092 1.0934 1.4148 1.0953 1.0943 1.1036 1.1037 1.1072 -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 = -0.0001|-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 = 0.0|-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 A59 A60 2 2 2 3 3 6 1 1 9 4 4 5 1 1 12 6 6 11 6 6 6 22 22 23 7 7 9 8 8 16 8 8 17 9 9 19 16 16 17 12 12 15 13 13 15 11 11 20 14 14 20 18 18 19 15 15 15 33 33 34 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 6 8 6 8 8 9 10 10 5 11 11 12 13 13 11 14 14 22 23 24 23 24 24 9 18 18 16 25 25 17 26 26 19 27 27 17 21 21 15 28 28 15 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 124.3239 104.8544 107.6946 105.3062 107.5264 105.7593 112.7857 108.3775 120.6278 124.3145 116.7341 118.7583 118.2362 118.2544 123.5058 121.2349 121.8008 116.9643 115.4629 107.7353 107.5744 108.9294 108.9725 107.9251 123.469 115.0531 121.2552 117.6042 120.6469 121.7267 117.675 120.4687 121.8298 121.6774 118.9542 119.3684 118.7435 120.6358 120.5982 121.2709 119.1958 119.5316 121.1997 119.2711 119.527 120.3604 118.2216 121.4026 120.1503 119.6445 120.1936 119.4785 119.9177 120.5967 111.6324 111.6502 110.6447 108.2184 107.2439 107.2414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 8 8 2 2 3 3 6 6 1 1 10 10 1 1 1 9 9 9 4 4 5 5 1 1 13 13 1 1 12 12 6 6 14 14 6 6 11 11 7 7 9 9 8 8 25 25 8 8 26 26 9 9 27 27 17 17 21 21 16 16 21 21 16 16 16 17 17 17 11 11 30 30 14 14 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 9 10 9 10 9 10 12 13 12 13 12 13 11 14 11 14 22 23 24 22 23 24 9 18 9 18 16 25 16 25 17 26 17 26 7 18 7 18 19 27 19 27 20 30 20 30 15 28 15 28 15 29 15 29 20 31 20 31 12 28 12 28 13 29 13 29 33 34 35 33 34 35 19 32 19 32 18 32 18 171.9103 -51.8837 39.2688 175.4747 -74.4126 61.7934 -161.0758 18.2522 -24.9024 154.4256 87.2309 -93.4411 -69.702 110.347 160.0496 -19.9014 -72.3818 165.6449 49.5252 59.7587 -62.2147 -178.3344 152.8314 -32.5396 -31.9991 142.6299 179.6287 1.3158 0.3386 -177.9743 -179.6298 -1.4674 -0.3398 177.8226 -8.9659 176.7268 170.9874 -3.3199 -179.2968 0.579 0.7502 -179.374 -171.63 6.964 3.1293 -178.2767 -0.1296 -179.669 178.1639 -1.3755 0.1318 179.5872 -178.004 1.4514 2.0288 -179.21 -177.8465 0.9147 -0.0591 179.4787 -178.343 1.1948 0.0581 -179.396 178.3426 -1.1114 -151.824 -30.5404 88.8221 29.924 151.2077 -89.4299 -0.2573 178.7793 -178.8058 0.2308 -2.2875 178.6826 178.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2257999999998 AuxInfo=1/0/N:21,10,19,20,14,18,16,17,12,13,15,8,9,11,6,7,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s7s9;s8;s8;s9;;s12s15;s13s15;s11;s14;s18s19;s15;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438594 0.000000 1.445164 2.562434 0.000000 4.315100 4.623308 3.719644 0.000000 2.427865 2.480929 2.417003 2.159664 0.000000 1.762486 2.598641 2.560834 4.208186 2.660974 0.000000 3.197778 3.606723 2.811195 1.220277 1.225616 2.993646 0.000000 1.732709 2.560932 2.571386 5.968272 4.158881 2.675398 4.844283 0.000000 2.820568 3.756674 2.986535 3.610835 2.824379 1.404600 2.538277 3.825129 0.000000 2.760290 3.126904 3.899924 5.444303 3.800368 1.483794 4.250706 3.094093 2.479528 0.000000 3.339377 4.134831 3.031561 2.302777 2.312885 2.482710 1.465928 4.695032 1.420036 3.711564 0.000000 2.717315 3.844061 2.949026 6.481771 4.989350 3.359002 5.419418 1.398848 4.154236 3.900352 5.028379 0.000000 2.719392 2.880053 3.803998 7.024422 5.028004 3.578106 5.888158 1.399379 4.893052 3.477332 5.839406 2.421152 0.000000 4.002932 5.010668 4.166811 4.730672 4.234828 2.438721 3.806082 4.591213 1.424133 2.942939 2.436097 4.629581 5.607946 0.000000 4.536811 5.149972 5.155481 8.709891 6.962752 5.157868 7.593784 2.804270 6.194342 5.072055 7.248663 2.426627 2.426292 6.504360 0.000000 4.016206 4.972202 4.315997 7.875237 6.356533 4.575630 6.809473 2.422587 5.388180 4.819270 6.358138 1.395059 2.797577 5.651617 1.405885 0.000000 4.017085 4.267604 4.941327 8.328453 6.386352 4.738942 7.188791 2.422658 5.977894 4.482255 7.018805 2.798063 1.394163 6.479847 1.406690 2.429776 0.000000 4.682745 5.541422 4.163562 2.677036 3.561865 3.759577 2.453306 5.922059 2.455861 4.878085 1.415261 6.036833 7.131392 2.796332 8.322009 7.307762 8.237681 0.000000 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6.024887 6.707156 4.855141 7.978004 5.002815 6.918794 9.379190 0.000000 5.879995 7.247264 6.031618 6.077751 6.108583 4.649493 5.394764 5.656499 3.461195 4.982575 3.913697 5.170362 6.483790 2.169053 6.441327 5.610572 6.826803 3.434376 1.095312 2.181787 7.316135 4.679747 4.914803 6.076463 4.864668 7.110977 2.485703 5.637524 7.660424 4.354400 0.000000 6.375150 7.879103 5.881429 4.810117 5.648279 5.375064 4.619619 6.583302 3.962328 6.268869 3.436317 5.926891 7.747238 3.440190 7.786304 6.622982 8.274070 2.172961 2.185259 1.094308 8.764793 6.309167 6.249227 7.281270 5.177788 8.398410 4.338951 6.479938 9.258497 2.524801 2.522687 0.000000 6.702232 7.202078 7.555870 10.269177 9.988101 7.385200 9.611359 4.841713 7.619190 7.003907 8.658620 4.619942 4.110607 7.155348 2.180523 3.431055 2.716930 9.154672 7.787228 8.761955 1.103625 6.033659 7.833969 7.201813 5.583452 4.836021 6.529123 3.756502 2.511733 10.036024 7.713557 9.393505 0.000000 6.702819 7.558131 7.218681 9.662605 9.754941 7.358333 9.161502 4.842166 7.283072 7.275340 8.124530 4.113404 4.617997 6.726461 2.180767 2.720617 3.428830 8.377968 7.076648 7.895034 1.103653 6.352754 8.091668 7.674658 4.837563 5.582401 6.294218 2.517934 3.752673 9.176176 6.953828 8.377906 1.788194 0.000000 6.658927 7.236139 7.204470 9.994859 10.020265 7.715993 9.534322 4.806505 7.902172 7.642240 8.719781 4.339595 4.341928 7.632352 2.170820 3.072865 3.076553 9.170104 8.188376 8.928699 1.107168 6.815522 8.588832 7.805815 5.178585 5.183416 7.230673 3.178088 3.183982 9.917269 8.249021 9.518999 1.779957 1.779951 0.000000 0.4596857 0.2048668 0.1741932 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 11080 LenP2D= 34974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.22D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1347.95791706095 -1347.73718634353 0.220730717416 -1348.40253698680 -0.665350643272 -1348.44227633397 -0.039739347170 -1348.66381562410 -0.221539290130 -1348.66648902676 -0.002673402660 -1348.71094181319 -0.044452786426 -1348.71530199984 -0.004360186652 -1348.71559754582 -0.000295545979 -1348.71569577773 -0.000098231911 -1348.71570220541 -0.000006427683 -1348.71570661679 -0.000004411374 -1348.71570661669 0.000000000103 -1348.71570687686 -0.000000260176 -1348.71570704878 -0.000000171916 -1348.71570728029 -0.000000231517 -1348.71570729370 -0.000000013404 -1348.71570729435 -0.000000000656 -1348.71570729443 -0.000000000077 -1348.71570729447 -0.000000000042 -1348.71570729443 0.000000000044 -1348.71570729 21 1.345570849695e+03 -6.979253991014e+03 2.377995176046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27307906e+00 -2.56416274e+00 -1.74557277e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035629999 -0.082961983 -0.071109905 -0.007162101 0.182344545 -0.057568609 0.060479925 -0.061374256 0.163599925 0.082944499 0.013950713 0.048688980 -0.037382769 0.066007512 -0.020198398 0.017707438 -0.024630863 -0.047186317 -0.011260547 -0.058565280 -0.026226378 -0.056848775 -0.017683913 -0.003176126 -0.008482361 0.008783703 0.006187906 -0.005983336 0.004333040 0.001883382 0.002623020 -0.019180481 0.002225794 0.012540577 -0.010162083 0.008596857 0.006550006 0.015628108 -0.008980399 -0.007105268 0.006635220 -0.001760997 -0.005668134 -0.002167417 -0.002935114 0.000389325 -0.000059342 0.000854607 -0.001710116 -0.000867905 0.000899533 0.007908294 0.013655097 0.010018621 0.005886078 -0.011854017 -0.004587866 0.003232460 -0.010479030 -0.001413211 -0.013398437 -0.004134311 -0.000127667 -0.002940226 -0.000288675 -0.002190021 0.002735905 -0.000451657 0.005191760 -0.000847221 -0.001090340 0.001836908 0.001147421 0.001224261 -0.000142771 0.001697125 -0.000772111 0.001056766 -0.003858632 -0.000115564 -0.001246602 -0.001486326 -0.004025278 0.001691691 -0.003243934 0.002099333 -0.002391623 -0.002678847 0.000796113 -0.002351349 -0.001001353 -0.002083185 -0.001330414 0.003125725 -0.002440627 0.001234313 -0.000781335 0.002366399 -0.002802505 0.000938675 -0.003473689 0.001130343 -0.002436758 0.001037963 0.002628886 0.182344545 0.032820759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1348.80903659293 -1348.80917314647 -0.000136553548 -1348.80916066982 0.000012476652 -1348.80917502470 -0.000014354881 -1348.80929766172 -0.000122637018 -1348.80928509689 0.000012564837 -1348.80929806324 -0.000012966359 -1348.80929836902 -0.000000305777 -1348.80929858837 -0.000000219351 -1348.80929868820 -0.000000099827 -1348.80929869420 -0.000000005997 -1348.80929869488 -0.000000000679 -1348.80929869489 -0.000000000015 -1348.80929869490 -0.000000000015 -1348.80929869 14 1.343290693013e+03 -6.865353083484e+03 2.322713138117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.303820 -18.786955 -18.785877 -18.780635 -18.780456 -14.199830 -14.051629 -9.982767 -9.977059 -9.971726 -9.953311 -9.948034 -9.947714 -9.943870 -9.940061 -9.939702 -9.939248 -9.938166 -9.937314 -9.935413 -9.917963 -7.895382 -5.915643 -5.913052 -5.912492 -1.097386 -0.985963 -0.941334 -0.897769 -0.874901 -0.820526 -0.804707 -0.744488 -0.738741 -0.714113 -0.705180 -0.675323 -0.652494 -0.632683 -0.614826 -0.587276 -0.565702 -0.555444 -0.539660 -0.504504 -0.486915 -0.474082 -0.464544 -0.454399 -0.449722 -0.443284 -0.438520 -0.433933 -0.420831 -0.417124 -0.415421 -0.412622 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 0.74107 1.22731 0.97861 1.00434 1.14058 0.60639 1.79683 1.79687 1.79657 0.20943 0.20876 0.20913 0.69604 0.70142 0.69398 0.45329 0.37870 0.39177 1.13287 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H H H H H H 0.968905 -0.508553 -0.501989 -0.200419 -0.173658 -0.305423 0.023146 -0.092201 0.274583 -0.671689 0.312098 -0.227319 -0.239384 -0.285540 0.447007 -0.366285 -0.375636 -0.351934 -0.244202 -0.224939 -0.797002 0.211126 0.266539 0.278233 0.289128 0.288150 0.240713 0.247306 0.247036 0.283309 0.236418 0.243270 0.230644 0.230709 0.247852 0.00000 -2.83190122e+00 -3.24965193e+00 -1.59108099e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1980 -8.2598 -4.0441 11.6786 -119.4717 -134.6662 -128.8499 -10.7347 -3.5019 -7.2776 8.1909 -7.0036 -1.1873 -10.7347 -3.5019 -7.2776 -111.9337 -119.4674 -30.1493 8.3137 -71.3430 -12.0476 -8.1229 -18.1738 -0.0350 -0.7883 -5165.4018 -2095.0176 -982.0775 -59.4295 -60.3922 -64.1257 21.1553 -99.2584 -30.4584 -1250.6371 -1144.5421 -494.3629 -99.6017 -9.9535 -12.1138 0 -1348.8092987 7.05E-9 4.575E-5 6.0897429,-5.2070066,-0.8827362,-7.9810063,-2.6035608,-5.4106837 C01 [X(C14H14N2O4S1)] -2.8319012 -3.2496519 -1.591081 @ -0.000133972 -0.000060157 -0.000089324 0.000023912 -0.000010815 -0.000010617 0.000049280 -0.000016522 0.000071401 0.000034024 -0.000009180 0.000135211 0.000009155 -0.000086093 0.000114546 -0.000031142 -0.000041292 -0.000075300 -0.000014416 0.000118153 -0.000286980 0.000096651 0.000061182 -0.000003686 0.000007786 0.000047694 0.000016819 0.000034527 -0.000033292 0.000102006 -0.000018282 0.000026350 0.000038713 -0.000027922 -0.000003935 0.000012129 -0.000021029 -0.000014713 -0.000008954 -0.000022524 0.000000128 -0.000009917 -0.000009185 -0.000003859 0.000002829 0.000007060 0.000007957 0.000008326 0.000011818 0.000001941 0.000001665 0.000000652 -0.000015119 -0.000014434 -0.000001534 0.000002694 -0.000013861 0.000005724 0.000011837 0.000022500 0.000008701 0.000004686 0.000002150 -0.000003972 -0.000007122 0.000000662 -0.000004578 0.000007794 -0.000022007 -0.000005365 0.000010223 -0.000017279 0.000001432 0.000001013 -0.000001620 -0.000005128 -0.000006722 -0.000002754 -0.000004356 0.000005736 -0.000000342 0.000003389 -0.000001030 0.000003409 -0.000001920 -0.000004905 -0.000004596 0.000001527 0.000006565 0.000004540 0.000000645 -0.000001554 0.000006216 0.000003558 0.000005545 0.000003878 -0.000001199 0.000000609 0.000002902 0.000002806 -0.000003965 0.000004072 0.000003880 0.000000171 0.000007695 292.2257999999998 AuxInfo=1/0/N:21,10,19,20,14,18,16,17,12,13,15,8,9,11,6,7,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s7s9;s8;s8;s9;;s12s15;s13s15;s11;s14;s18s19;s15;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257978 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:21,10,19,20,14,18,16,17,12,13,15,8,9,11,6,7,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s7s9;s8;s8;s9;;s12s15;s13s15;s11;s14;s18s19;s15;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28144.inp" -scrdir="/scratch/" chk=000257978-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 000257978 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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| 0.000309 0.000054 0.037178 0.007677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.384224e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.5399926351 246 572 246 80 80 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 35 35 35 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 0 292.2257999999998 AuxInfo=1/0/N:21,10,19,20,14,18,16,17,12,13,15,8,9,11,6,7,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s7s9;s8;s8;s9;;s12s15;s13s15;s11;s14;s18s19;s15;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621748 0.000000 1.621876 2.868243 0.000000 4.357542 5.415248 3.184881 0.000000 3.574796 4.170829 3.240061 2.277143 0.000000 1.977990 2.861336 2.869954 4.180838 2.871498 0.000000 3.557921 4.585292 2.817650 1.290622 1.284652 2.997823 0.000000 1.889361 2.839429 2.836508 5.725786 5.290400 3.084172 5.022642 0.000000 2.841554 4.104659 3.116328 3.664642 2.974164 1.413132 2.579873 3.600363 0.000000 2.816260 3.143669 4.125808 5.630780 4.087932 1.475857 4.408525 3.406034 2.510006 0.000000 3.438334 4.758347 3.005265 2.373730 2.394003 2.481309 1.494497 4.449927 1.434460 3.808807 0.000000 2.838300 4.101509 3.115826 5.701228 5.780081 3.805906 5.201697 1.405101 3.808855 4.344192 4.436719 0.000000 2.838352 3.094043 4.078557 7.017615 6.306225 3.872466 6.223749 1.404841 4.624791 3.667378 5.661572 2.475319 0.000000 3.864163 5.139979 4.256786 4.801595 4.328434 2.482430 3.841022 4.001789 1.427895 2.949392 2.440096 3.948975 4.873880 0.000000 4.690288 5.406759 5.402533 8.148322 7.982576 5.569732 7.552651 2.800953 5.782685 5.502259 6.696839 2.469116 2.468250 5.557550 0.000000 4.150183 5.227695 4.504310 7.030506 7.164949 5.020334 6.560736 2.409764 4.974287 5.303042 5.679718 1.412072 2.836036 4.796904 1.421046 0.000000 4.150928 4.491473 5.209366 8.122545 7.591188 5.070969 7.388268 2.410643 5.616727 4.771925 6.669705 2.837551 1.412304 5.574707 1.420811 2.445392 0.000000 4.670714 6.095854 4.034572 2.760470 3.540183 3.772142 2.451349 5.377820 2.479436 4.976073 1.410692 5.028752 6.639708 2.815563 7.258816 6.103951 7.472254 0.000000 5.010121 6.409087 5.058953 5.007060 5.042237 3.772290 4.301368 5.044567 2.475803 4.347702 2.818529 4.646908 6.009856 1.407237 6.264945 5.339309 6.546949 2.439263 0.000000 5.341184 6.816718 4.961105 4.164860 4.733786 4.280851 3.763476 5.641816 2.868038 5.199559 2.446553 5.130072 6.798923 2.445832 7.070868 5.955456 7.425644 1.409237 1.414829 0.000000 6.207148 6.871069 6.865729 9.548816 9.471731 7.025494 8.994845 4.317937 7.159325 6.864772 8.069022 3.857386 3.856563 6.763063 1.517264 2.553208 2.552529 8.502771 7.318593 8.163335 0.000000 3.167799 3.628892 4.526136 6.304923 5.021189 2.196912 5.145731 3.090568 2.899474 1.112163 4.312509 3.926880 3.143914 2.876415 4.698398 4.644237 4.013094 5.313579 4.233962 5.289809 5.967178 0.000000 3.792827 4.073048 4.944998 5.908885 4.204905 2.095024 4.630422 4.471573 2.793442 1.103837 4.012733 5.304023 4.729733 3.059993 6.448311 6.232654 5.758417 5.079066 4.346792 5.221378 7.751018 1.803293 0.000000 2.825540 2.546231 4.296983 6.059250 4.333058 2.092180 4.867173 3.570229 3.396232 1.102806 4.554068 4.750954 3.576840 4.017773 5.746098 5.709786 4.790414 5.831955 5.418982 6.197825 7.119645 1.802939 1.784364 0.000000 2.947122 4.428524 2.669906 4.874630 5.312105 3.796946 4.543060 2.177325 3.503001 4.654550 3.797923 1.094679 3.458921 3.750449 3.468503 2.194996 3.931738 4.228913 4.231528 4.436557 4.746217 4.416817 5.525086 5.162688 0.000000 2.944157 2.618320 4.389734 7.289623 6.273636 3.911904 6.412819 2.175418 4.934575 3.483654 6.011247 3.457913 1.094943 5.329367 3.468738 3.930384 2.196505 7.133695 6.589724 7.392556 4.746908 3.128347 4.516909 3.077272 4.347739 0.000000 4.068924 5.156241 4.807954 5.777346 5.053076 2.713290 4.742709 3.903278 2.179263 2.608817 3.435365 4.002063 4.482658 1.094280 5.153352 4.649315 5.064548 3.909709 2.165220 3.432850 6.285819 2.198121 2.711939 3.683627 4.095193 4.893003 0.000000 5.007338 6.203952 5.098602 7.335443 7.754436 5.786685 7.002234 3.405379 5.512348 6.175915 6.056154 2.169082 3.931986 5.204367 2.180790 1.095972 3.439529 6.242272 5.471623 5.972677 2.757070 5.517039 7.041162 6.678030 2.522571 5.026225 5.154948 0.000000 5.008420 5.076294 6.177957 9.122663 8.444772 5.865068 8.339796 3.406478 6.518182 5.351415 7.642873 3.933501 2.170114 6.436913 2.180537 3.439539 1.095980 8.484805 7.447417 8.405375 2.755961 4.553357 6.283294 5.238543 5.027586 2.525889 5.809757 4.346638 0.000000 5.342309 6.729494 4.430612 2.396989 3.764971 4.633736 2.593918 6.168248 3.454483 5.924740 2.155095 5.765418 7.487716 3.908631 8.084816 6.857430 8.341512 1.093418 3.441377 2.187982 9.320180 6.334907 6.024887 6.707156 4.855141 7.978004 5.002815 6.918794 9.379190 0.000000 5.879994 7.247264 6.031617 6.077750 6.108583 4.649492 5.394764 5.656499 3.461195 4.982575 3.913697 5.170362 6.483790 2.169053 6.441327 5.610572 6.826802 3.434376 1.095312 2.181786 7.316134 4.679747 4.914803 6.076462 4.864668 7.110976 2.485703 5.637523 7.660424 4.354399 0.000000 6.375150 7.879103 5.881429 4.810116 5.648280 5.375064 4.619620 6.583302 3.962328 6.268869 3.436317 5.926891 7.747239 3.440191 7.786304 6.622983 8.274071 2.172960 2.185259 1.094308 8.764793 6.309168 6.249227 7.281270 5.177788 8.398410 4.338951 6.479938 9.258498 2.524801 2.522687 0.000000 6.702232 7.202078 7.555870 10.269176 9.988101 7.385200 9.611359 4.841713 7.619189 7.003907 8.658620 4.619942 4.110607 7.155347 2.180523 3.431055 2.716929 9.154671 7.787227 8.761955 1.103625 6.033658 7.833968 7.201812 5.583452 4.836021 6.529124 3.756502 2.511733 10.036024 7.713557 9.393505 0.000000 6.702819 7.558132 7.218681 9.662605 9.754941 7.358334 9.161503 4.842166 7.283072 7.275340 8.124530 4.113404 4.617997 6.726461 2.180767 2.720616 3.428829 8.377968 7.076648 7.895034 1.103653 6.352754 8.091668 7.674658 4.837563 5.582402 6.294218 2.517935 3.752674 9.176176 6.953827 8.377906 1.788195 0.000000 6.658928 7.236140 7.204471 9.994859 10.020266 7.715994 9.534323 4.806506 7.902172 7.642240 8.719781 4.339595 4.341929 7.632352 2.170820 3.072864 3.076553 9.170104 8.188376 8.928699 1.107168 6.815522 8.588832 7.805814 5.178586 5.183417 7.230673 3.178089 3.183982 9.917270 8.249020 9.518999 1.779957 1.779951 0.000000 C14H14N2O4S 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 0 292.2257999999998 AuxInfo=1/0/N:21,10,19,20,14,18,16,17,12,13,15,8,9,11,6,7,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s7s9;s8;s8;s9;;s12s15;s13s15;s11;s14;s18s19;s15;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4596857 0.2048668 0.1741932 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= 12561 NPrTT= 64028 LenC2= 11080 LenP2D= 34974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.22D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1347.97711261548 -1348.17018730318 -0.193074687706 -1346.61385897621 1.556328326974 -1348.01052769655 -1.396668720339 -1348.45378136077 -0.443253664216 -1348.14955382819 0.304227532574 -1348.62176709410 -0.472213265912 -1348.70025727468 -0.078490180581 -1348.73620205752 -0.035944782833 -1348.80574040554 -0.069538348022 -1348.80758824842 -0.001847842876 -1348.80899211150 -0.001403863089 -1348.80908797917 -0.000095867663 -1348.80909631894 -0.000008339774 -1348.80929306153 -0.000196742592 -1348.80928937919 0.000003682348 -1348.80929360861 -0.000004229429 -1348.80929342656 0.000000182057 -1348.80929372202 -0.000000295465 -1348.80929381291 -0.000000090886 -1348.80929381692 -0.000000004015 -1348.80929381721 -0.000000000289 -1348.80929381731 -0.000000000099 -1348.80929381730 0.000000000014 -1348.80929382 24 1.343290720685e+03 -6.865353244640e+03 2.322713237503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062756. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.40D+02 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 4.29D+02 3.46D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.95D+00 1.50D-01. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.84D-03 3.28D-03. 89 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.92D-07 5.01D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.92D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.02D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.544 8.888 227.041 -21.802 -12.757 161.481 454.090 41.951 566.504 -97.835 -74.961 416.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3376.300S 2018-02-22T15:25:57.000+01:00 -88.30382 -18.78695 -18.78588 -18.78063 -18.78045 -14.19983 -14.05164 -9.98276 -9.97706 -9.97173 -9.95331 -9.94804 -9.94772 -9.94387 -9.94006 -9.93970 -9.93925 -9.93817 -9.93731 -9.93541 -9.91796 -7.89538 -5.91564 -5.91305 -5.91249 -1.09738 -0.98596 -0.94133 -0.89777 -0.87490 -0.82053 -0.80471 -0.74449 -0.73874 -0.71411 -0.70518 -0.67532 -0.65249 -0.63268 -0.61483 -0.58728 -0.56570 -0.55544 -0.53966 -0.50450 -0.48692 -0.47408 -0.46454 -0.45440 -0.44972 -0.44328 -0.43852 -0.43393 -0.42083 -0.41712 -0.41542 -0.41262 -0.40385 -0.40071 -0.38998 -0.37368 -0.36788 -0.36314 -0.35650 -0.35117 -0.34818 -0.34133 -0.33468 -0.28597 -0.27290 -0.26539 -0.26264 -0.26053 -0.25500 -0.25343 -0.25127 -0.25010 -0.23902 -0.22102 -0.20603 -0.13046 -0.11384 -0.08909 -0.07443 -0.06102 -0.05049 -0.03133 -0.00953 0.01106 0.04926 0.06087 0.06840 0.07253 0.08243 0.08853 0.09162 0.10383 0.11109 0.11296 0.12261 0.12981 0.13279 0.13402 0.14098 0.14859 0.15244 0.16008 0.16246 0.17232 0.17736 0.19100 0.19441 0.20825 0.21656 0.22628 0.23000 0.23766 0.24251 0.24691 0.24714 0.25817 0.25988 0.28090 0.28725 0.29801 0.30356 0.31114 0.31854 0.31947 0.32464 0.33348 0.33677 0.33889 0.34641 0.35025 0.35656 0.36072 0.36514 0.37305 0.37935 0.38057 0.38587 0.38837 0.39813 0.40775 0.41532 0.42654 0.43797 0.44018 0.45433 0.46900 0.47658 0.47893 0.48470 0.50151 0.50200 0.52571 0.53486 0.55217 0.57094 0.57886 0.58317 0.59244 0.59540 0.60221 0.61056 0.61819 0.62630 0.63250 0.64424 0.66210 0.67327 0.69408 0.70764 0.71706 0.72161 0.72545 0.74367 0.77165 0.79103 0.81395 0.82425 0.83489 0.84666 0.86237 0.86743 0.87450 0.90405 0.91426 0.91904 0.93048 0.94165 0.94985 0.95618 0.97385 1.00121 1.00477 1.01827 1.02636 1.04151 1.05859 1.06516 1.07342 1.11073 1.13339 1.15698 1.16384 1.18990 1.20119 1.23501 1.24862 1.30897 1.34132 1.35521 1.40713 1.44200 1.45545 1.50287 1.57040 1.66166 1.73940 5.08082 5.10189 5.14957 7.41775 22.25045 22.26805 22.50003 22.52421 22.53683 22.54372 22.55987 22.58395 22.62434 22.64181 22.65590 22.67696 22.74436 22.74925 31.34982 31.52586 41.43231 41.43707 41.49311 41.55790 191.66116 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 35 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.968839 -0.508541 -0.501987 -0.200423 -0.173667 -0.305457 0.023170 -0.092215 0.274643 -0.671672 0.312123 -0.227357 -0.239327 -0.285616 0.447046 -0.366279 -0.375667 -0.351932 -0.244176 -0.224957 -0.796998 0.211131 0.266532 0.278229 0.289135 0.288133 0.240740 0.247301 0.247042 0.283315 0.236409 0.243278 0.230644 0.230709 0.247851 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 17 18 19 20 21 S O O O O N N C C C C C C C C C C C C C C 0.968839 -0.508541 -0.501987 -0.200423 -0.173667 -0.305457 0.023170 -0.092215 0.274643 0.084220 0.312123 0.061778 0.048805 -0.044876 0.447046 -0.118978 -0.128624 -0.068617 -0.007767 0.018322 -0.087794 0.00000 -2.94958639e+00 3.15853917e+00 1.56061762e+00 2.59543649e+02 8.88773559e+00 2.27041316e+02 -2.18024379e+01 -1.27568432e+01 1.61481036e+02 -8.0668 -4.8253 -0.0003 0.0007 0.0013 5.5470 17.8269 29.3211 33.3299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8932 29.2971 33.2093 42.8766 50.4922 71.9892 83.6268 113.2764 122.8085 134.0728 142.2677 197.0995 208.8744 226.1034 231.8773 266.5431 270.0357 283.1505 314.0830 318.1444 364.7520 368.4402 388.6211 405.0646 409.1073 426.9677 439.2826 504.1950 532.1158 555.2166 577.8124 585.4117 620.9936 635.8823 665.1258 706.6315 738.2482 753.9790 771.7241 775.5751 804.5463 812.2982 827.7688 851.3852 870.9216 959.7780 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