Gaussian 09 GINC-KIMIK2033 CBGUSER 000044108 EM64L-G09RevD.01 11-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 344.2788999999998 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,12,11,23,10,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:35SSO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s11;s11;s9;s12s13;s12s14;s15;s15;;s18s20;s19s20;s7s8s20;s9;s13;s14;s16;s17;s18;s19;s21;s22;s10;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1957.inp" -scrdir="/scratch/" chk=000044108.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044108 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 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 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 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 2 2 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 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 2 2 2 2 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 3 4 9 11 5 6 10 12 23 35 23 15 24 33 34 13 14 16 17 16 25 17 26 18 19 27 28 21 29 22 30 21 22 23 31 32 1.451 1.4504 1.7227 1.7698 1.4562 1.4563 1.7086 1.746 1.3613 0.981 1.2354 1.4277 1.0285 1.0273 1.0273 1.3831 1.383 1.3948 1.3948 1.3949 1.0851 1.3949 1.0855 1.395 1.3947 1.0864 1.0863 1.3949 1.087 1.3948 1.0857 1.3947 1.395 1.4543 1.0867 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 9 5 5 5 6 6 10 23 1 1 15 2 2 33 1 1 13 2 2 16 11 11 16 11 11 17 9 9 18 12 12 13 12 12 14 15 15 21 15 15 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 7 9 9 9 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 22 22 22 23 23 23 4 9 11 9 11 11 6 10 12 10 12 12 35 15 24 24 33 34 34 13 14 14 16 17 17 16 25 25 17 26 26 18 19 19 13 27 27 14 28 28 21 29 29 22 30 30 22 23 23 20 31 31 20 32 32 8 20 20 119.784 109.0007 106.8405 110.0299 107.773 101.8655 119.7739 108.8225 108.3916 108.7153 108.5215 100.9851 111.84 118.8084 115.8449 114.8712 117.6563 117.653 113.8706 119.1394 119.1418 121.7188 119.9978 120.0005 120.0016 119.1385 122.1269 118.7333 119.1401 121.9611 118.8958 119.9984 120.0087 119.9928 119.9989 121.2392 118.7611 120.002 121.2411 118.7549 120.0043 120.6307 119.3649 120.0105 121.4891 118.4763 120.0075 119.9997 119.9928 119.9929 118.8606 121.1464 119.9919 117.5899 122.4171 122.0956 112.4798 125.4246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 3 3 4 4 11 11 3 3 4 4 9 9 5 5 6 6 12 12 5 5 6 6 10 10 35 35 1 1 24 24 1 1 14 14 1 1 13 13 2 2 17 17 2 2 16 16 11 11 25 25 11 11 26 26 9 9 19 19 9 9 18 18 15 15 29 29 15 15 30 30 22 22 23 23 21 21 23 23 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 23 23 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 15 24 15 24 15 24 13 14 13 14 13 14 33 34 33 34 33 34 16 17 16 17 16 17 8 20 18 19 18 19 16 25 16 25 17 26 17 26 13 27 13 27 14 28 14 28 12 27 12 27 12 28 12 28 21 29 21 29 22 30 22 30 20 31 20 31 20 32 20 32 18 31 18 31 19 32 19 32 7 8 7 8 165.8672 22.7642 -60.92 155.9771 53.1962 -89.9068 155.7203 -24.2437 25.7773 -154.1866 -90.0001 90.036 -5.0376 137.1821 -137.0585 5.1612 108.8989 -108.8814 -155.739 24.2635 -24.1883 155.8142 90.0001 -89.9974 -0.0238 -179.9664 -119.9959 60.0789 23.4514 -156.4738 -179.9696 -0.3812 -0.0067 179.5818 179.9807 -0.6589 0.0177 179.3782 -179.9966 -0.328 0.0009 179.6694 -179.9923 0.5298 0.0102 -179.4676 -0.0028 -179.6795 -179.6053 0.718 -0.0193 179.4715 -179.3995 0.0912 -179.9194 0.1963 0.0057 -179.8785 179.9253 1.738 0.0001 -178.1872 -0.0079 -179.9533 179.8779 -0.0675 -0.0039 -179.6282 178.2376 -1.3868 0.0041 179.9482 179.9697 -0.0862 0.0017 179.6074 -179.9638 -0.3581 179.9418 0.0015 -0.0926 179.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14535 NPrTT= 73670 LenC2= 12170 LenP2D= 37592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.77D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00726 0.00807 0.01005 0.01092 0.01363 0.01473 0.01717 0.01764 0.01796 0.01908 0.01956 0.02151 0.02156 0.02158 0.02159 0.02159 0.02160 0.02165 0.02174 0.02181 0.02193 0.02203 0.02224 0.02237 0.02277 0.02309 0.05991 0.09676 0.10403 0.10615 0.10967 0.12462 0.12931 0.13590 0.14083 0.15595 0.15718 0.15914 0.15992 0.15994 0.15996 0.16001 0.16011 0.16030 0.16708 0.16868 0.17591 0.19221 0.21203 0.21735 0.21999 0.22035 0.23024 0.23045 0.23157 0.24076 0.24822 0.24985 0.25001 0.25035 0.25055 0.26208 0.27190 0.28099 0.29364 0.30387 0.35170 0.35202 0.35235 0.35249 0.35292 0.35338 0.35380 0.35437 0.38609 0.41368 0.42315 0.42667 0.42733 0.42911 0.43028 0.43194 0.43792 0.46346 0.46487 0.46523 0.46617 0.46781 0.47607 0.48332 0.50730 0.51134 0.52942 0.54681 0.88847 0.93175 0.94411 0.95859 RFO step: Lambda=-5.79216268D-07. 1 2 3 0.00251536 0.00000435 0.00000000 0.00003333 0.00003322 0.00003322 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 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 D81 D82 3.06434 3.05781 3.57448 3.59336 3.07402 3.07462 3.46745 3.57464 2.65513 1.87925 2.37353 2.67076 1.94956 1.95320 1.95269 2.65503 2.65657 2.65283 2.65409 2.67205 2.06716 2.66981 2.06891 2.69525 2.69424 2.06833 2.06821 2.65329 2.07244 2.65395 2.06724 2.68257 2.68575 2.80347 2.06893 2.06620 2.16626 1.79487 1.88367 1.86465 1.87168 1.86273 2.16771 1.84730 1.87497 1.88486 1.86839 1.78450 1.89767 2.10754 1.85423 2.05431 1.88661 1.90238 1.98079 2.06261 2.04749 2.17300 2.05652 2.05349 2.17263 2.05336 2.11013 2.11938 2.05484 2.10473 2.12316 2.09696 2.09511 2.09007 2.05652 2.10470 2.12159 2.05544 2.10481 2.12260 2.09468 2.09228 2.09618 2.08981 2.08087 2.11228 2.08721 2.06249 2.13348 2.09989 2.11123 2.07190 2.10417 2.10018 2.07856 2.12200 1.96440 2.19678 2.93052 0.53147 -1.04765 2.83648 0.95026 -1.44879 2.82461 -0.30298 0.45343 -2.67416 -1.53972 1.61587 0.22245 2.38281 -2.13291 0.02744 2.18322 -1.93961 -2.69900 0.40862 -0.33514 2.77248 1.64413 -1.53143 -0.00853 3.13552 -2.23683 0.95402 0.08170 -3.01064 3.12900 -0.03914 -0.02768 3.08736 -3.13391 0.03961 0.02265 -3.08701 3.12975 0.01726 0.02466 -3.08783 -3.13486 -0.02084 -0.02971 3.08431 0.00394 3.11614 -3.11095 0.00125 0.00583 -3.10788 3.11514 0.00142 -3.07275 0.05858 0.01973 -3.13213 3.10085 -0.01813 0.00832 -3.11066 -0.03376 3.12775 3.11812 -0.00356 -0.02238 -3.13836 3.09619 -0.01979 0.01977 -3.14129 -3.12396 -0.00183 0.00855 3.12485 -3.13082 -0.01452 -3.14026 0.00391 -0.00086 -3.13987 -0.00011 -0.00024 0.00033 -0.00002 0.00004 0.00003 -0.00006 -0.00003 0.00006 0.00002 0.00003 -0.00013 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00003 0.00002 -0.00012 -0.00007 0.00006 0.00005 0.00004 0.00005 -0.00014 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 -0.00002 -0.00001 -0.00046 -0.00066 0.00305 -0.00015 -0.00022 -0.00021 -0.00052 -0.00021 0.00010 0.00005 0.00010 -0.00021 0.00015 -0.00028 -0.00029 -0.00007 -0.00004 -0.00007 -0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00026 -0.00003 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0.00005 -0.00039 0.00025 -0.00018 -0.00049 -0.00048 -0.00020 -0.00019 0.00013 0.00060 -0.00016 0.00031 0.00031 -0.00018 0.00030 -0.00019 0.00040 0.00015 -0.00007 -0.00032 -0.00007 0.00042 -0.00013 0.00036 -0.00029 -0.00004 -0.00023 0.00002 -0.00124 -0.00096 -0.00130 -0.00102 0.00005 0.00003 0.00090 0.00002 0.00012 0.00012 -0.00055 0.00013 0.00007 0.00000 -0.00002 -0.00022 -0.00005 -0.00003 -0.00003 0.00003 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00015 0.00009 0.00009 -0.00040 0.00004 -0.00005 0.00000 -0.00004 -0.00002 0.00008 0.00003 -0.00005 -0.00002 0.00043 0.00021 0.00017 0.00007 -0.00005 -0.00001 0.00007 -0.00002 -0.00007 0.00009 -0.00003 -0.00004 0.00007 -0.00002 -0.00001 0.00002 0.00023 -0.00022 -0.00001 -0.00005 -0.00004 0.00007 -0.00005 -0.00005 0.00009 0.00002 -0.00008 0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00003 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-0.00007 -0.00010 -0.00010 -0.00019 -0.00048 0.00005 -0.00024 0.00052 0.00041 0.00028 0.00017 -0.00042 -0.00016 -0.00014 0.00013 -0.00023 -0.00025 -0.00012 -0.00014 0.00047 0.00021 0.00030 0.00004 -0.00014 -0.00012 0.00004 0.00006 -0.00158 -0.00129 -0.00176 -0.00146 3.06393 3.05718 3.57843 3.59323 3.07392 3.07453 3.46638 3.57457 2.65530 1.87930 2.37361 2.67034 1.94966 1.95288 1.95237 2.65499 2.65655 2.65280 2.65405 2.67207 2.06716 2.66980 2.06889 2.69562 2.69419 2.06833 2.06820 2.65308 2.07245 2.65397 2.06722 2.68276 2.68565 2.80323 2.06894 2.06620 2.16617 1.79518 1.88384 1.86454 1.87191 1.86207 2.16691 1.84728 1.87552 1.88568 1.86860 1.78368 1.89752 2.10692 1.85395 2.05435 1.88756 1.90362 1.98196 2.06248 2.04766 2.17295 2.05654 2.05355 2.17254 2.05338 2.11019 2.11930 2.05485 2.10488 2.12300 2.09704 2.09524 2.08986 2.05657 2.10483 2.12141 2.05550 2.10494 2.12240 2.09480 2.09208 2.09626 2.08989 2.08096 2.11211 2.08713 2.06248 2.13358 2.09988 2.11137 2.07176 2.10426 2.10010 2.07855 2.12178 1.96455 2.19685 2.93274 0.53461 -1.04542 2.83964 0.95240 -1.44572 2.82372 -0.30413 0.45235 -2.67550 -1.54048 1.61486 0.22405 2.38723 -2.13087 0.03232 2.18509 -1.93491 -2.69861 0.40905 -0.33521 2.77246 1.64470 -1.53082 -0.00892 3.13540 -2.23563 0.95499 0.08169 -3.01088 3.12885 -0.03925 -0.02756 3.08753 -3.13368 0.03988 0.02261 -3.08702 3.12977 0.01750 0.02463 -3.08764 -3.13479 -0.02078 -0.02959 3.08441 0.00386 3.11584 -3.11108 0.00089 0.00576 -3.10795 3.11503 0.00132 -3.07294 0.05810 0.01978 -3.13236 3.10137 -0.01772 0.00860 -3.11049 -0.03418 3.12759 3.11799 -0.00342 -0.02262 -3.13862 3.09607 -0.01993 0.02024 -3.14108 -3.12366 -0.00179 0.00841 3.12473 -3.13078 -0.01446 3.14135 0.00263 -0.00262 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000042 0.009392 0.002516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.698250e-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 2 2 2 2 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 3 4 9 11 5 6 10 12 23 35 23 15 24 33 34 13 14 16 17 16 25 17 26 18 19 27 28 21 29 22 30 21 22 23 31 32 1.6216 1.6181 1.8915 1.9015 1.6267 1.627 1.8349 1.8916 1.405 0.9945 1.256 1.4133 1.0317 1.0336 1.0333 1.405 1.4058 1.4038 1.4045 1.414 1.0939 1.4128 1.0948 1.4263 1.4257 1.0945 1.0944 1.4041 1.0967 1.4044 1.0939 1.4196 1.4212 1.4835 1.0948 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 3 4 4 9 5 5 5 6 6 10 23 1 1 15 2 2 33 1 1 13 2 2 16 11 11 16 11 11 17 9 9 18 12 12 13 12 12 14 15 15 21 15 15 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 7 9 9 9 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 22 22 22 23 23 23 4 9 11 9 11 11 6 10 12 10 12 12 35 15 24 24 33 34 34 13 14 14 16 17 17 16 25 25 17 26 26 18 19 19 13 27 27 14 28 28 21 29 29 22 30 30 22 23 23 20 31 31 20 32 32 8 20 20 124.1177 102.8382 107.9261 106.8363 107.2392 106.7267 124.2008 105.8428 107.4281 107.9947 107.0506 102.2445 108.7282 120.7529 106.2395 117.7033 108.0945 108.9982 113.4911 118.1787 117.3125 124.5035 117.8297 117.6563 124.4825 117.6488 120.9016 121.4316 117.7338 120.5919 121.6481 120.1468 120.041 119.7522 117.8302 120.5902 121.5579 117.7678 120.5966 121.6161 120.0162 119.8787 120.1024 119.7374 119.2248 121.0248 119.5884 118.1719 122.2396 120.315 120.9644 118.711 120.5599 120.3315 119.0926 121.5816 112.552 125.8662 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 3 3 4 4 11 11 3 3 4 4 9 9 5 5 6 6 12 12 5 5 6 6 10 10 35 35 1 1 24 24 1 1 14 14 1 1 13 13 2 2 17 17 2 2 16 16 11 11 25 25 11 11 26 26 9 9 19 19 9 9 18 18 15 15 29 29 15 15 30 30 22 22 23 23 21 21 23 23 21 21 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 23 23 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 15 24 15 24 15 24 13 14 13 14 13 14 33 34 33 34 33 34 16 17 16 17 16 17 8 20 18 19 18 19 16 25 16 25 17 26 17 26 13 27 13 27 14 28 14 28 12 27 12 27 12 28 12 28 21 29 21 29 22 30 22 30 20 31 20 31 20 32 20 32 18 31 18 31 19 32 19 32 7 8 7 167.9066 30.4509 -60.0262 162.5181 54.4461 -83.0096 161.8384 -17.3596 25.9799 -153.2181 -88.2195 92.5826 12.7452 136.5247 -122.207 1.5725 125.0893 -111.1312 -154.6414 23.4123 -19.2024 158.8514 94.2018 -87.7445 -0.4888 179.6518 -128.1608 54.6615 4.6809 -172.4968 179.2786 -2.2428 -1.5861 176.8925 -179.5599 2.2694 1.298 -176.8726 179.3217 0.9892 1.4131 -176.9194 -179.614 -1.1943 -1.7021 176.7177 0.226 178.5415 -178.2441 0.0714 0.3341 -178.0686 178.4842 0.0816 -176.0554 3.3564 1.1305 -179.4577 177.6658 -1.0389 0.4769 -178.2278 -1.9342 179.2068 178.6553 -0.2037 -1.2823 -179.815 177.3986 -1.1341 1.1327 -179.9828 -178.9895 -0.105 0.4898 179.0405 -179.3828 -0.8321 180.0763 0.2242 -0.0493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.2788999999998 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,12,11,23,10,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:35SSO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s11;s11;s9;s12s13;s12s14;s15;s15;;s18s20;s19s20;s7s8s20;s9;s13;s14;s16;s17;s18;s19;s21;s22;s10;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.281588 0.000000 1.451044 6.844210 0.000000 1.450372 6.864498 2.509960 0.000000 6.881158 1.456240 7.161200 7.607275 0.000000 6.884078 1.456310 7.596561 7.186777 2.519464 0.000000 7.161754 8.371574 8.561315 6.880523 9.741016 8.276051 0.000000 7.545155 7.873429 8.812005 7.695877 9.143263 8.038743 2.273039 0.000000 1.722749 6.847109 2.588658 2.604429 7.550921 7.553150 6.318632 6.466727 0.000000 6.816917 1.708635 7.486261 7.512522 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3.187448 8.728032 7.844399 4.186565 4.893237 2.459195 7.621689 3.995430 5.919102 3.838448 5.185661 1.425733 4.963310 6.066762 2.466813 0.000000 5.491784 7.927229 6.851679 5.559258 9.254866 8.160151 2.402878 2.441699 4.246740 7.453127 5.561086 6.671696 5.170029 6.504535 2.834387 5.811241 7.027802 2.449205 2.453967 0.000000 5.204746 7.594655 6.353230 5.679516 8.772469 8.101837 3.707740 2.899046 3.740717 6.975915 5.223199 6.322078 5.125266 5.922094 2.451359 5.730305 6.456824 1.404061 2.836348 1.419553 0.000000 4.712213 7.899785 6.181072 4.445316 9.223418 8.025660 2.782206 3.714081 3.738124 7.754830 5.013855 6.473458 4.567252 6.169231 2.447748 5.437041 6.839731 2.830220 1.404408 1.421236 2.455078 0.000000 6.934794 8.658765 8.323234 6.907718 10.076586 8.734151 1.405034 1.256019 5.729496 8.007336 6.867033 7.635673 6.309890 7.782624 4.317348 6.751844 8.147988 3.788208 3.825881 1.483532 2.490886 2.543683 0.000000 2.394508 7.392815 2.689638 3.649908 8.016978 8.305559 7.117353 6.908203 1.031663 7.458972 3.361038 5.629170 4.329405 3.764551 2.101770 5.414774 4.977511 2.630186 3.374559 4.810650 4.023635 4.542626 6.264845 0.000000 2.958538 5.026041 4.441705 2.682444 6.193810 5.079118 6.059843 6.828246 3.794771 5.734457 2.179260 3.420140 1.093892 3.468339 3.591362 2.192980 3.953763 4.477012 3.269065 4.765149 5.000394 3.933117 5.867972 4.548280 0.000000 2.932671 5.026132 2.597763 4.365418 5.105976 6.206192 9.184716 9.005727 3.848224 5.653874 2.177483 3.421509 3.466848 1.094818 4.715349 3.953063 2.194950 5.150939 5.650062 7.067137 6.355052 6.747856 8.410161 3.556679 4.352325 0.000000 5.042889 2.936342 6.238299 5.141332 4.389480 2.597991 6.949642 7.373065 5.810099 3.762265 3.420917 2.175432 2.194826 3.952800 5.464212 1.094515 3.464362 5.823053 5.347291 5.952970 6.072599 5.586301 6.698437 6.309562 2.557257 5.046535 0.000000 5.030584 2.932879 5.096101 6.188178 2.635688 4.406147 9.799827 9.433805 5.852192 3.641928 3.421772 2.176044 3.954137 2.194305 6.267884 3.464182 1.094448 6.365721 7.063943 7.924001 7.238530 7.832693 9.016298 5.645833 5.046918 2.560991 4.347202 0.000000 4.260851 7.202442 4.952051 5.289615 8.046254 8.091185 5.830463 4.967613 2.696801 6.691679 4.393079 5.769656 4.871884 4.714752 2.189838 5.565683 5.433568 1.096689 3.460258 3.443671 2.172257 3.926846 4.662123 2.426962 5.101016 4.833462 6.253767 6.049373 0.000000 3.108689 7.851788 4.559899 2.440874 8.980256 8.051044 4.839091 5.858799 2.680940 8.152922 4.003312 6.144953 3.847971 5.307287 2.179994 5.108446 6.281407 3.453121 1.093934 3.450990 3.929675 2.180076 4.719876 3.701122 3.111322 5.745883 5.486434 7.312991 4.357626 0.000000 6.131947 7.898042 7.178612 6.722085 9.045382 8.463865 4.049632 2.564074 4.635923 7.034525 6.009802 6.807842 5.926674 6.539252 3.451379 6.356942 6.936343 2.179874 3.930943 2.169564 1.094831 3.439615 2.668634 4.745557 5.906440 6.945059 6.666028 7.612290 2.517422 5.024264 0.000000 5.381554 8.421032 6.904897 4.807696 9.815171 8.348142 2.415885 4.015721 4.627322 8.362282 5.690138 7.063640 5.065084 6.934495 3.443176 5.895024 7.562772 3.923476 2.172276 2.174062 3.440616 1.093387 2.760597 5.505588 4.257292 7.572447 5.880273 8.594067 5.020123 2.520472 4.332816 0.000000 7.825954 2.369223 8.389204 8.743458 2.678619 3.471062 9.638195 8.880648 8.125688 1.033589 6.023921 3.606846 5.766024 5.351641 7.895020 4.597213 4.070730 7.473036 8.487666 8.292816 7.704426 8.658378 8.843560 8.027982 6.656550 6.025304 4.732928 3.798637 7.250133 9.038136 7.678821 9.312214 0.000000 7.662659 2.380979 8.534590 8.319987 3.530262 2.734286 8.390734 7.830963 7.904044 1.033320 5.871650 3.505949 5.239476 5.598942 7.428654 3.989022 4.454776 7.046634 7.763047 7.372547 7.038842 7.720918 7.752710 8.007267 5.925228 6.479045 3.773227 4.596715 7.066509 8.318583 7.058184 8.234002 1.728439 0.000000 8.411805 9.817322 9.898464 8.085299 11.341756 9.598084 0.994458 2.385588 7.388318 9.225973 8.331476 8.947010 7.556529 9.357577 5.996319 7.912836 9.649726 5.684482 5.177023 3.256382 4.443144 3.772910 1.964769 8.040073 6.942606 10.073994 7.626673 10.562367 6.607363 5.829635 4.591849 3.378905 10.110107 8.798311 0.000000 0.2454162 0.1271914 0.0941942 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= 258 258 258 258 258 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 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= 14535 NPrTT= 73670 LenC2= 11775 LenP2D= 35935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.34D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1856.64215223193 -1856.36737400232 0.274778229612 -1857.27720826616 -0.909834263838 -1857.35220500391 -0.074996737757 -1857.58177515904 -0.229570155125 -1857.62788170470 -0.046106545658 -1857.63926908337 -0.011387378678 -1857.64086767027 -0.001598586899 -1857.64100883153 -0.000141161257 -1857.64102135473 -0.000012523198 -1857.64102358127 -0.000002226543 -1857.64098110586 0.000042475409 -1857.64098154739 -0.000000441521 -1857.64098139562 0.000000151764 -1857.64098203313 -0.000000637508 -1857.64098205165 -0.000000018515 -1857.64098205219 -0.000000000543 -1857.64098205239 -0.000000000204 -1857.64098205250 -0.000000000106 -1857.64098205247 0.000000000027 -1857.64098205 20 1.854142899457e+03 -8.933569535536e+03 2.941189924903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27298765e+00 1.14261818e+00 1.37139595e+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 16 8 8 8 8 8 8 7 7 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 -0.005960306 0.093018948 0.051797548 -0.087683109 -0.009755676 0.052416248 0.083129747 -0.132075124 0.081721113 -0.068357491 -0.015942130 -0.159092160 0.145087785 -0.040594957 0.078132264 -0.006624024 0.073121689 -0.152633331 -0.009295543 -0.007990856 -0.027857518 -0.001714559 0.026408985 0.021862754 -0.034719917 0.014566603 0.031559232 -0.018779586 0.035159879 0.030067517 0.012818077 0.022338886 -0.001638530 -0.029818669 -0.041084605 -0.001823637 -0.004463364 0.009577025 -0.011416193 0.008787817 -0.001440681 0.012815495 0.005534727 -0.021031181 0.001706314 -0.002573752 0.008976367 -0.007126550 0.007500397 0.000174809 0.009197292 0.001225726 0.007805762 0.012185543 -0.007442148 -0.002696098 -0.015618019 -0.003062767 0.002417128 -0.005660460 0.004930833 -0.000168335 0.015082270 0.002890011 -0.013677752 -0.011119030 0.003439261 -0.002612834 0.005019449 0.003752310 -0.004789388 -0.003634062 -0.004092317 -0.004136466 -0.003749977 -0.000027773 -0.007177420 0.001553215 0.002382116 0.005098084 -0.003726542 0.006379066 0.002346053 0.001754948 0.003818590 -0.001536629 0.005064008 0.002357083 -0.006262908 -0.001225157 -0.002454498 0.006273498 0.001020537 -0.003908736 0.005426064 -0.001493058 0.000797868 -0.004505449 -0.002747441 0.000583611 -0.004559834 -0.002814395 -0.004436466 0.009328541 0.000420315 0.159092160 0.038288823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1857.76925324396 -1857.77057686092 -0.001323616958 -1857.77042842298 0.000148437930 -1857.77059560206 -0.000167179080 -1857.77059938821 -0.000003786142 -1857.77060171708 -0.000002328874 -1857.77074178900 -0.000140071921 -1857.77074196959 -0.000000180589 -1857.77074174667 0.000000222919 -1857.77074234738 -0.000000600712 -1857.77074241237 -0.000000064984 -1857.77074241760 -0.000000005231 -1857.77074241859 -0.000000000988 -1857.77074241873 -0.000000000139 -1857.77074241882 -0.000000000088 -1857.77074241877 0.000000000043 -1857.77074242 16 1.850860768939e+03 -8.685423900998e+03 2.819782448067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V -88.335256 -88.333701 -18.819845 -18.798243 -18.797897 -18.792641 -18.792221 -18.774246 -14.066354 -14.054768 -10.047882 -9.998664 -9.997062 -9.987883 -9.974852 -9.974402 -9.973847 -9.973387 -9.946154 -9.941613 -9.939575 -9.937598 -9.932949 -7.926009 -7.924526 -5.945630 -5.944602 -5.944408 -5.943059 -5.942582 -5.941849 -1.024515 -1.009643 -1.006840 -0.943767 -0.917295 -0.910960 -0.880258 -0.851624 -0.842847 -0.801763 -0.765261 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22734 0.97826 1.00469 1.14174 0.59661 1.79611 1.79760 1.79657 0.20959 0.20890 0.20843 0.68592 0.70861 0.70127 0.45219 0.43529 0.33252 0.74105 1.22736 0.97783 1.00507 1.14805 0.57850 1.79703 1.79734 1.79623 0.20875 0.20943 0.20854 0.70338 0.70134 0.69718 0.43143 0.46794 0.34533 1.13288 0.85886 0.98289 1.01553 1.14881 1.01986 1.08928 0.45208 0.37788 0.43831 1.13287 0.85887 0.98226 1.01727 1.17876 1.22754 0.85443 0.45885 0.49397 0.29462 1.13288 0.85888 0.98139 1.01538 0.93352 1.19718 1.12797 0.33860 0.48132 0.46113 1.13288 0.85888 0.98163 1.01390 1.21576 1.16174 0.88089 0.50008 0.47017 0.30994 1.13236 0.85939 0.95238 0.89239 1.18611 1.15228 1.10767 0.42783 0.38261 0.34763 1.13254 0.85916 0.97587 0.85723 1.10203 1.11149 1.15945 0.39236 0.31091 0.34994 1.15955 0.83066 0.83881 0.89084 0.95407 1.08471 0.94456 0.33489 0.32927 0.22765 1.15963 0.83079 0.85590 0.86210 1.06576 0.98231 0.93482 0.43196 0.32380 0.27213 1.17448 0.81386 0.75123 0.58947 0.83437 0.82214 0.90084 0.08901 0.02677 0.06743 1.17448 0.81389 0.75521 0.57762 0.83777 0.82204 0.90018 0.07697 0.00322 0.07021 1.17439 0.81402 0.75828 0.54714 0.87796 0.85970 0.87226 0.16248 -0.03434 0.15330 1.17439 0.81404 0.75562 0.55875 0.84003 0.90851 0.86363 0.03183 0.13693 0.16096 1.17443 0.81408 0.76836 0.34353 0.79758 0.82044 0.94234 0.13536 -0.10663 -0.13227 1.17439 0.81404 0.75689 0.55182 0.83627 0.90287 0.87237 0.01504 0.14842 0.14762 1.17439 0.81405 0.75719 0.54687 0.88809 0.86002 0.86287 0.17299 -0.01566 0.14864 1.17436 0.81408 0.75012 0.55057 0.83885 0.86606 0.91609 0.21057 0.12064 0.14810 1.17436 0.81405 0.75181 0.55392 0.80128 0.91029 0.91167 0.15868 0.16140 0.11039 1.17432 0.81401 0.75448 0.44131 0.83290 0.86723 0.91848 0.14189 -0.01924 -0.18799 1.17441 0.81401 0.75666 0.56268 0.79012 0.88856 0.92379 0.15453 0.14813 0.11619 1.17441 0.81399 0.75514 0.57551 0.79590 0.86789 0.93880 0.17221 0.05904 0.16935 1.17464 0.81388 0.80710 0.22888 0.78242 0.87734 0.78257 0.16561 0.14865 0.10457 0.48793 0.20011 0.50493 0.20023 0.50431 0.19560 0.50405 0.19721 0.50447 0.19844 0.51312 0.25279 0.50701 0.18950 0.50927 0.21515 0.51055 0.20853 0.48393 0.17058 0.48478 0.17535 0.47181 0.14098 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 S O O O O O O N N 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 0.977317 0.958221 -0.516403 -0.499439 -0.528241 -0.525872 -0.440636 -0.250976 -0.595008 -0.719207 -0.069599 -0.031596 -0.185196 -0.244682 0.442775 -0.219718 -0.209458 -0.389446 -0.347853 0.262613 -0.329080 -0.322248 0.114339 0.311966 0.294847 0.300090 0.298741 0.297093 0.234092 0.303496 0.275579 0.280928 0.345491 0.339867 0.387204 0.00000 -5.23888792e-01 1.33819209e+00 1.12241860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3316 3.4013 2.8529 4.6348 -172.9780 -165.4996 -143.6445 -0.3751 18.6286 -5.9429 -12.2706 -4.7923 17.0629 -0.3751 18.6286 -5.9429 -281.6940 185.8923 30.5930 -10.0203 -14.4356 0.0367 -46.9918 2.7257 19.2344 72.4200 -10012.3947 -4544.2866 -932.0970 -648.6234 523.4672 -29.2001 21.3343 81.0560 -1.2387 -2127.9833 -1643.8451 -897.1756 -32.5220 291.7946 -113.3561 0 -1857.7707424 5.972E-9 8.424E-5 -9.1228878,-3.5629362,12.685824,-0.278872,13.8499445,-4.4183744 C01 [X(C13H12N2O6S2)] -0.5238888 1.3381921 1.1224186 @ 0.000226641 -0.000226525 -0.000380532 -0.000104168 0.000000205 0.000062176 -0.000047339 0.000070198 -0.000056107 0.000089897 0.000013750 0.000241479 0.000064226 0.000013650 -0.000040306 0.000045951 0.000005462 -0.000050639 -0.000003811 0.000008102 -0.000061452 -0.000021248 0.000028457 -0.000008068 -0.000221848 0.000322996 0.000271227 0.000059393 0.000051891 -0.000064752 -0.000010502 0.000016772 0.000037523 -0.000011266 0.000031452 0.000026679 0.000001322 -0.000027501 0.000002105 -0.000023320 0.000003255 -0.000001146 0.000037200 -0.000228247 -0.000102893 0.000008242 0.000009143 0.000024325 -0.000003814 0.000025739 -0.000022612 -0.000045823 0.000129210 0.000047301 0.000015330 -0.000000860 0.000049347 -0.000041030 0.000050222 -0.000089826 0.000061547 -0.000068551 0.000060004 -0.000009309 0.000010393 0.000044014 0.000054066 -0.000117898 0.000055564 -0.000017621 -0.000025759 -0.000006453 -0.000002430 -0.000005186 0.000004069 0.000015957 0.000016990 0.000009502 -0.000009631 -0.000019012 -0.000014626 -0.000003490 -0.000000522 0.000003198 0.000004690 -0.000003383 -0.000001408 -0.000015017 -0.000005075 0.000009475 -0.000006920 0.000013170 -0.000011246 0.000001801 -0.000013301 0.000002503 -0.000054279 -0.000028807 -0.000032929 -0.000016121 -0.000054179 -0.000000476 -0.000017278 0.000003748 -0.000005019 344.2788999999998 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,12,11,23,10,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:35SSO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s11;s11;s9;s12s13;s12s14;s15;s15;;s18s20;s19s20;s7s8s20;s9;s13;s14;s16;s17;s18;s19;s21;s22;s10;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000044108 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H12N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2788999999998 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,12,11,23,10,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:35SSO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s11;s11;s9;s12s13;s12s14;s15;s15;;s18s20;s19s20;s7s8s20;s9;s13;s14;s16;s17;s18;s19;s21;s22;s10;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2390.inp" -scrdir="/scratch/" chk=000044108-Freq.chk nprocshared=8 mem=31GB #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 000044108 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 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 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 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 2 2 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 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| 0.000613 0.000130 0.099198 0.029113 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.400039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2157.0099342524 270 624 270 92 92 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 0 344.2788999999998 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,12,11,23,10,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:35SSO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s11;s11;s9;s12s13;s12s14;s15;s15;;s18s20;s19s20;s7s8s20;s9;s13;s14;s16;s17;s18;s19;s21;s22;s10;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.514382 0.000000 1.621578 7.174894 0.000000 1.618124 7.172812 2.862048 0.000000 7.165427 1.626701 7.489366 7.990494 0.000000 7.165025 1.627018 8.040518 7.486994 2.875535 0.000000 7.435497 9.217866 8.924635 7.102392 10.714702 9.064729 0.000000 7.828795 9.023153 9.133402 7.971556 10.408651 9.167735 2.323822 0.000000 1.891533 7.281164 2.751453 2.822983 8.060103 8.011045 6.430845 6.521860 0.000000 7.137851 1.834896 7.857569 7.943113 2.764544 2.803318 8.733453 8.129169 7.448599 0.000000 1.901526 4.612929 2.853671 2.838639 5.327318 5.320933 7.425031 7.642348 3.043692 5.321632 0.000000 4.622793 1.891618 5.345474 5.340197 2.840354 2.833774 8.214361 8.166783 5.467322 2.901261 2.721353 0.000000 2.848328 4.150932 4.115100 3.122542 5.215234 4.471475 6.694927 7.136714 3.787373 4.905000 1.404983 2.413184 0.000000 2.836402 4.148119 3.088361 4.068473 4.488467 5.218908 8.488776 8.404954 3.820950 4.848417 1.405796 2.411944 2.487544 0.000000 2.882577 7.188794 4.071603 3.390927 8.196448 7.766365 5.051443 5.135391 1.413305 7.136999 3.494885 5.503957 3.762661 4.417282 0.000000 4.163295 2.833431 5.248083 4.514853 4.079038 3.075453 7.157052 7.430662 5.004797 3.701853 2.411873 1.403819 1.413988 2.859208 4.851417 0.000000 4.154804 2.831456 4.488161 5.212172 3.098096 4.086650 8.859772 8.659651 5.032096 3.631534 2.412633 1.404484 2.860756 1.412801 5.377401 2.485115 0.000000 4.028807 7.200889 5.029105 4.757110 8.214291 7.887983 4.851996 4.302096 2.460965 6.788591 4.231078 5.718852 4.462200 4.861442 1.426266 5.251685 5.598825 0.000000 3.379243 7.556837 4.816746 3.187448 8.728032 7.844399 4.186565 4.893237 2.459196 7.621689 3.995430 5.919103 3.838448 5.185661 1.425733 4.963310 6.066762 2.466814 0.000000 5.491784 7.927228 6.851678 5.559257 9.254866 8.160150 2.402879 2.441700 4.246740 7.453127 5.561085 6.671696 5.170029 6.504534 2.834387 5.811241 7.027801 2.449205 2.453966 0.000000 5.204746 7.594655 6.353230 5.679516 8.772469 8.101837 3.707740 2.899047 3.740716 6.975915 5.223199 6.322078 5.125267 5.922094 2.451360 5.730305 6.456824 1.404061 2.836348 1.419552 0.000000 4.712214 7.899785 6.181072 4.445316 9.223417 8.025660 2.782206 3.714081 3.738125 7.754830 5.013855 6.473457 4.567252 6.169231 2.447748 5.437040 6.839731 2.830220 1.404407 1.421235 2.455078 0.000000 6.934795 8.658764 8.323233 6.907717 10.076586 8.734150 1.405034 1.256019 5.729496 8.007336 6.867032 7.635673 6.309890 7.782623 4.317349 6.751844 8.147988 3.788208 3.825880 1.483532 2.490886 2.543683 0.000000 2.394508 7.392815 2.689638 3.649908 8.016978 8.305559 7.117353 6.908203 1.031662 7.458972 3.361037 5.629170 4.329405 3.764550 2.101770 5.414773 4.977511 2.630186 3.374559 4.810650 4.023635 4.542626 6.264845 0.000000 2.958538 5.026041 4.441704 2.682444 6.193810 5.079118 6.059843 6.828246 3.794771 5.734458 2.179259 3.420140 1.093892 3.468339 3.591362 2.192981 3.953763 4.477012 3.269065 4.765149 5.000394 3.933117 5.867972 4.548279 0.000000 2.932671 5.026132 2.597763 4.365419 5.105976 6.206192 9.184717 9.005727 3.848223 5.653874 2.177484 3.421509 3.466848 1.094818 4.715349 3.953063 2.194950 5.150939 5.650063 7.067136 6.355052 6.747856 8.410161 3.556679 4.352325 0.000000 5.042890 2.936342 6.238299 5.141332 4.389479 2.597991 6.949643 7.373065 5.810099 3.762265 3.420916 2.175432 2.194826 3.952800 5.464211 1.094515 3.464362 5.823052 5.347291 5.952970 6.072599 5.586300 6.698437 6.309562 2.557258 5.046535 0.000000 5.030584 2.932880 5.096101 6.188179 2.635688 4.406148 9.799828 9.433806 5.852192 3.641928 3.421773 2.176044 3.954137 2.194305 6.267884 3.464183 1.094448 6.365721 7.063944 7.924001 7.238531 7.832694 9.016298 5.645833 5.046919 2.560990 4.347202 0.000000 4.260851 7.202442 4.952050 5.289615 8.046254 8.091185 5.830463 4.967614 2.696800 6.691679 4.393079 5.769656 4.871884 4.714751 2.189838 5.565682 5.433568 1.096689 3.460258 3.443671 2.172257 3.926846 4.662123 2.426962 5.101015 4.833462 6.253766 6.049373 0.000000 3.108690 7.851788 4.559898 2.440873 8.980256 8.051044 4.839092 5.858799 2.680940 8.152923 4.003312 6.144954 3.847971 5.307287 2.179994 5.108447 6.281408 3.453122 1.093935 3.450990 3.929675 2.180077 4.719876 3.701122 3.111322 5.745883 5.486434 7.312992 4.357625 0.000000 6.131948 7.898043 7.178612 6.722085 9.045383 8.463865 4.049632 2.564074 4.635924 7.034526 6.009802 6.807842 5.926675 6.539252 3.451380 6.356942 6.936344 2.179874 3.930943 2.169565 1.094832 3.439615 2.668634 4.745557 5.906440 6.945059 6.666028 7.612291 2.517422 5.024264 0.000000 5.381555 8.421032 6.904897 4.807696 9.815171 8.348143 2.415885 4.015721 4.627323 8.362282 5.690138 7.063640 5.065085 6.934496 3.443177 5.895024 7.562773 3.923476 2.172275 2.174062 3.440616 1.093387 2.760596 5.505588 4.257293 7.572447 5.880273 8.594068 5.020122 2.520473 4.332816 0.000000 7.825954 2.369223 8.389205 8.743458 2.678619 3.471061 9.638195 8.880647 8.125688 1.033589 6.023921 3.606846 5.766024 5.351642 7.895020 4.597213 4.070730 7.473036 8.487666 8.292816 7.704426 8.658378 8.843560 8.027982 6.656550 6.025304 4.732928 3.798638 7.250133 9.038137 7.678821 9.312214 0.000000 7.662659 2.380979 8.534590 8.319987 3.530262 2.734286 8.390735 7.830963 7.904044 1.033321 5.871650 3.505948 5.239476 5.598942 7.428654 3.989022 4.454775 7.046634 7.763047 7.372547 7.038842 7.720918 7.752711 8.007267 5.925228 6.479045 3.773227 4.596716 7.066508 8.318583 7.058184 8.234002 1.728439 0.000000 8.411805 9.817322 9.898464 8.085299 11.341756 9.598084 0.994457 2.385589 7.388319 9.225974 8.331476 8.947010 7.556530 9.357577 5.996320 7.912836 9.649726 5.684482 5.177023 3.256383 4.443144 3.772910 1.964770 8.040073 6.942606 10.073994 7.626673 10.562368 6.607363 5.829635 4.591849 3.378904 10.110108 8.798312 0.000000 C13H12N2O6S2 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 0 344.2788999999998 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,20,15,12,11,23,10,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:35SSO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s11;s11;s9;s12s13;s12s14;s15;s15;;s18s20;s19s20;s7s8s20;s9;s13;s14;s16;s17;s18;s19;s21;s22;s10;s10;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454162 0.1271914 0.0941942 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= 14535 NPrTT= 73670 LenC2= 11775 LenP2D= 35935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.34D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1856.67054782763 -1855.23643635572 1.434111471911 -1856.31792562412 -1.081489268392 -1854.00640300338 2.311522620731 -1857.48449540492 -3.478092401536 -1857.45428748843 0.030207916491 -1857.75693701055 -0.302649522120 -1857.75762727459 -0.000690264042 -1857.76910596025 -0.011478685662 -1857.77051884780 -0.001412887548 -1857.77072985595 -0.000211008149 -1857.77075915874 -0.000029302786 -1857.77076789768 -0.000008738943 -1857.77067408008 0.000093817595 -1857.77067127948 0.000002800606 -1857.77067533059 -0.000004051108 -1857.77067543667 -0.000000106086 -1857.77067579419 -0.000000357522 -1857.77067582162 -0.000000027424 -1857.77067582314 -0.000000001527 -1857.77067582333 -0.000000000191 -1857.77067582343 -0.000000000094 -1857.77067582343 -0.000000000001 -1857.77067582343 -0.000000000003 -1857.77067582 24 1.850861130198e+03 -8.685424138552e+03 2.819782398277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442065. IVT= 241540 IEndB= 241540 NGot= 4160749568 MDV= 3491258624 LenX= 3491258624 LenY= 3491185283 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= 36585 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211161. 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= 36585 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= 1.64D-14 1.00D-09 XBig12= 6.83D+02 1.57D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.85D+02 2.60D+00. 105 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.76D+00 1.76D-01. 105 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.70D-03 3.63D-03. 102 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 7.38D-07 6.02D-05. 22 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.26D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.68D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 547 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.118 35.122 269.474 -21.447 -6.756 191.013 459.967 124.989 590.973 -87.272 -43.813 517.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2564S 2017-05-11T13:26:44.000+02:00 -88.33525 -88.33370 -18.81985 -18.79825 -18.79789 -18.79264 -18.79222 -18.77424 -14.06637 -14.05477 -10.04788 -9.99867 -9.99706 -9.98787 -9.97486 -9.97441 -9.97385 -9.97339 -9.94615 -9.94160 -9.93957 -9.93759 -9.93294 -7.92600 -7.92452 -5.94562 -5.94460 -5.94441 -5.94305 -5.94258 -5.94185 -1.02451 -1.00964 -1.00684 -0.94376 -0.91730 -0.91096 -0.88026 -0.85161 -0.84285 -0.80175 -0.76527 -0.74492 -0.71714 -0.70985 -0.68534 -0.64606 -0.61795 -0.61496 -0.59061 -0.57931 -0.55350 -0.53315 -0.51108 -0.50387 -0.50027 -0.49057 -0.47880 -0.47822 -0.46633 -0.45494 -0.44131 -0.43360 -0.42753 -0.42258 -0.41543 -0.41292 -0.41003 -0.40726 -0.40474 -0.39284 -0.37716 -0.37167 -0.36560 -0.34913 -0.33270 -0.30738 -0.30368 -0.29758 -0.29086 -0.28748 -0.28410 -0.27754 -0.27469 -0.27267 -0.27111 -0.26849 -0.26668 -0.25868 -0.25666 -0.24436 -0.22652 -0.13654 -0.11989 -0.10889 -0.10057 -0.09404 -0.06930 -0.06636 -0.04080 -0.03447 -0.03191 -0.01629 -0.01156 0.00030 0.03044 0.03490 0.04139 0.04874 0.07377 0.07858 0.08778 0.10322 0.10767 0.11461 0.12709 0.13531 0.14049 0.14392 0.15008 0.16469 0.16675 0.17003 0.18187 0.19336 0.19706 0.21025 0.21669 0.24134 0.25335 0.25636 0.26553 0.26674 0.27494 0.28538 0.29272 0.29578 0.29991 0.30557 0.31869 0.32372 0.32601 0.33357 0.33829 0.34206 0.34502 0.35051 0.35490 0.36257 0.36785 0.37293 0.37676 0.38012 0.38619 0.39395 0.39723 0.40342 0.40830 0.41496 0.41646 0.42245 0.42993 0.44958 0.46057 0.46461 0.47405 0.49015 0.49880 0.51089 0.52069 0.53183 0.54610 0.55036 0.55880 0.56081 0.57184 0.57778 0.59660 0.59985 0.60298 0.60726 0.61372 0.62947 0.64078 0.64250 0.65605 0.66761 0.67212 0.67650 0.68083 0.69289 0.71323 0.72961 0.74180 0.76633 0.77242 0.78094 0.78326 0.78897 0.80105 0.81075 0.81670 0.82289 0.82912 0.84149 0.85409 0.87317 0.88137 0.90579 0.91033 0.91839 0.92914 0.94304 0.94822 0.96090 0.97888 0.99774 1.00867 1.01186 1.03854 1.05642 1.08136 1.09418 1.10891 1.14886 1.17765 1.19448 1.25175 1.30936 1.32712 1.37054 1.39273 1.40754 1.42931 1.47233 1.49627 1.55913 1.56797 1.71042 5.00524 5.02803 5.04252 5.04974 5.07026 5.10776 7.29028 7.39949 22.22270 22.23941 22.45217 22.48019 22.51370 22.54557 22.54822 22.57635 22.62070 22.65702 22.69039 22.72315 22.74857 31.35498 31.47602 41.39815 41.41180 41.41577 41.41733 41.44999 41.53319 191.52166 191.64826 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 S O O O O O O N N 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 0.977577 0.958293 -0.516431 -0.499454 -0.528260 -0.525874 -0.440629 -0.250986 -0.595074 -0.719208 -0.069458 -0.031310 -0.185413 -0.244813 0.442952 -0.219890 -0.209579 -0.389372 -0.348230 0.262627 -0.329099 -0.322293 0.114350 0.311990 0.294910 0.300068 0.298707 0.297100 0.234064 0.303637 0.275579 0.280951 0.345498 0.339864 0.387204 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 22 23 S S O O O O O O N N C C C C C C C C C C C C C 0.977577 0.958293 -0.516431 -0.499454 -0.528260 -0.525874 -0.053425 -0.250986 -0.283084 -0.033846 -0.069458 -0.031310 0.109498 0.055255 0.442952 0.078817 0.087521 -0.155308 -0.044592 0.262627 -0.053520 -0.041342 0.114350 0.00000 -3.90517606e-01 -1.36603067e+00 -1.14289319e+00 2.66117812e+02 3.51220240e+01 2.69473563e+02 -2.14469797e+01 -6.75591078e+00 1.91013437e+02 -13.6272 -8.2830 -6.3862 -0.0019 -0.0015 -0.0013 7.9424 9.6527 21.0354 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 -2.0646 8.9968 20.8778 45.4305 48.3936 71.1585 79.4196 92.9651 95.1394 129.0782 138.7552 161.6259 163.2823 169.9317 188.5627 194.9868 243.0845 262.9598 273.4135 295.3821 299.1884 316.4410 334.9400 355.3582 377.9859 401.9361 410.4542 413.8654 429.3923 433.2795 457.5905 474.3010 487.6299 497.4127 529.6265 574.9835 591.6792 604.7624 626.5529 679.5103 683.4101 710.7507 718.8716 722.5318 763.7490 795.2394 805.0718 816.5152 828.3857 844.3926 850.9420 858.9172 872.2832 912.7222 964.7091 971.2801 977.0211 983.9861 991.3859 997.7980 1001.0066 1021.8967 1037.0550 1045.1329 1071.4765 1109.2963 1117.0420 1148.3289 1171.9340 1192.8416 1233.7128 1270.8423 1279.1994 1315.6837 1324.2070 1372.9219 1393.3307 1399.5539 1429.2246 1443.1192 1493.3890 1535.1979 1559.2347 1566.1994 1602.9699 1612.3006 1639.2064 3130.4105 3154.2431 3158.5997 3162.8087 3164.1444 3170.3056 3175.9837 3182.0667 3370.4629 3444.7559 3534.1767 3537.4302 5.4064 8.7822 7.0670 4.5351 6.1420 7.2077 7.3947 7.5020 9.4288 2.1699 3.2607 8.9240 7.9053 8.6285 10.1948 10.1024 6.7080 4.2007 3.0474 9.3615 6.8789 8.0458 8.6902 6.2817 5.4995 3.9588 2.8785 3.9025 10.2991 2.5821 7.1158 4.3936 4.4709 3.1365 3.4059 4.5118 1.2780 7.0567 5.5600 5.3319 3.8660 4.8695 3.0791 2.7226 3.9712 1.6978 10.5751 11.3461 4.3819 1.4178 1.3205 1.3879 1.5476 3.9096 11.1276 2.8808 1.9519 1.3708 1.3822 4.0168 1.3924 2.8698 2.7867 2.9907 1.4908 1.3517 1.3588 1.6607 1.1385 1.2131 1.5748 2.2917 1.2394 1.4192 2.6709 3.3971 4.1260 7.3531 3.3228 2.0283 2.6296 1.0869 5.8039 7.0509 8.1388 6.1322 8.6547 1.0895 1.0889 1.0894 1.0896 1.0955 1.0972 1.0975 1.0970 1.0415 1.0767 1.0642 1.1006 0.0000 0.0004 0.0018 0.0055 0.0085 0.0215 0.0275 0.0382 0.0503 0.0213 0.0370 0.1374 0.1242 0.1468 0.2136 0.2263 0.2335 0.1711 0.1342 0.4812 0.3628 0.4747 0.5744 0.4674 0.4629 0.3768 0.2857 0.3938 1.1188 0.2856 0.8779 0.5823 0.6264 0.4572 0.5629 0.8788 0.2636 1.5206 1.2860 1.4505 1.0638 1.4494 0.9375 0.8374 1.3648 0.6326 4.0384 4.4568 1.7717 0.5956 0.5633 0.6033 0.6938 1.9189 6.1016 1.6012 1.0978 0.7820 0.8004 2.3562 0.8221 1.7657 1.7658 1.9247 1.0084 0.9800 0.9989 1.2903 0.9213 1.0170 1.4122 2.1807 1.1950 1.4474 2.7594 3.7726 4.7194 8.4859 3.9990 2.4888 3.4553 1.5093 8.3137 10.1903 12.3214 9.3920 13.7015 6.2901 6.3831 6.4036 6.4216 6.4624 6.4972 6.5224 6.5447 6.9709 7.5274 7.8317 8.1140 0.3163 0.3812 1.2873 0.8263 3.2392 0.9527 2.2254 1.1470 9.7510 26.5146 8.9938 2.1627 0.5259 1.5578 5.0656 2.0970 1.4646 6.1281 11.4896 23.6684 28.8060 4.5576 6.2879 10.2053 5.2783 38.0302 0.5042 7.6101 17.6845 27.3832 137.7818 160.5035 5.4222 26.0803 158.3619 82.2743 80.2112 0.1166 3.6486 3.5445 77.7327 1.3985 27.6190 54.8002 13.2994 105.8429 152.4180 168.4438 25.6954 18.0492 4.0726 22.4306 42.9648 54.5204 42.7894 0.9853 8.7420 0.8993 0.0234 129.6816 2.4208 207.3762 17.8191 17.5528 26.7561 0.5200 8.2789 165.6938 3.1117 6.6556 7.4535 48.3390 0.6607 9.7141 145.6591 37.0084 10.3725 2.6476 19.2659 13.4543 31.9368 26.5477 7.5137 16.2033 0.0576 139.2448 327.0637 6.3675 7.5099 4.6897 0.3051 2.5216 3.2259 0.9124 0.1154 33.3175 28.6302 59.8063 29.2257 16 16 8 8 8 8 8 8 7 7 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 0.01 -0.01 -0.01 0.03 0.02 0.03 -0.02 -0.02 -0.06 0.06 0.03 0.01 -0.01 -0.01 -0.06 0.10 0.10 0.08 0.10 -0.11 -0.02 -0.19 0.09 -0.12 0.00 -0.01 0.05 -0.01 -0.06 0.14 0.01 -0.01 -0.01 0.02 0.01 0.01 0.06 0.05 0.05 -0.04 -0.05 -0.06 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