Gaussian 09 GINC-KIMIK2067 CBGUSER 000272092 EM64L-G09RevD.01 15-Mar-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 296.1515999999998 0 1 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,21,16,20,11,10,8,9,7,4,3,2,6,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,20.1,21.1/rA:36OOOOO1O1NNN2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7;s16;s17s18;s5s9s18;s6s10s19;s8s9;s11;s12;s13;s14;s15;s15;s17;s2;s3;s8;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18355.inp" -scrdir="/scratch/" chk=000272092.chk nprocshared=4 mem=3GB #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 000272092 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 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 R37 R38 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 22 11 14 12 30 13 31 15 33 20 21 11 16 17 16 22 32 20 22 21 35 36 12 23 13 24 14 25 15 26 27 28 18 19 29 19 20 21 34 1.4256 1.4567 1.4117 1.0064 1.4329 0.9842 1.429 0.981 1.213 1.2296 1.4822 1.4025 1.4138 1.4013 1.4249 1.0195 1.4485 1.2999 1.3799 1.021 1.0089 1.564 1.1194 1.5532 1.1133 1.5428 1.111 1.5386 1.1128 1.1039 1.1096 1.4144 1.391 1.0814 1.4361 1.4642 1.4849 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 11 12 13 15 11 11 16 16 16 22 20 21 21 35 1 1 1 7 7 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 7 7 8 7 7 19 16 16 19 17 17 18 5 5 9 6 6 10 8 8 9 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 30 31 33 16 17 17 22 32 32 22 35 36 36 7 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 8 18 18 19 29 29 19 20 20 18 21 21 9 18 18 10 19 19 9 34 34 111.1864 110.045 110.3107 110.6832 125.6022 126.9926 107.3992 115.3515 121.4781 123.1704 123.7359 123.5323 119.1347 116.8342 107.9357 108.5139 105.5859 111.0038 109.9906 113.5143 108.7162 112.9015 104.6082 104.8159 113.5118 112.4355 106.5662 107.5766 110.8831 105.2404 113.7183 112.4247 107.4937 107.8075 103.4819 112.0497 112.0544 113.3283 108.2806 111.6414 103.9994 111.7786 112.2992 108.6068 127.7014 109.1103 123.1858 108.906 121.9352 129.1489 106.5063 119.3212 134.1719 108.0748 120.2893 131.6225 118.5971 126.966 114.4365 120.1321 120.8574 118.9987 123.9617 114.8305 121.2078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 14 11 11 11 30 30 30 31 31 31 33 33 33 16 16 16 17 17 17 11 11 17 17 11 11 16 16 22 22 32 32 16 16 32 32 22 22 20 20 35 35 36 36 1 1 1 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 7 7 8 8 7 7 29 29 16 16 20 20 16 16 19 19 17 17 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 22 22 22 22 20 20 22 22 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 7 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 8 18 8 18 19 29 19 29 7 18 7 18 9 34 9 34 5 18 8 34 6 19 6 19 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 18 21 18 21 17 21 17 21 5 9 5 9 6 10 6 10 -112.1928 8.1842 130.2047 -15.818 105.1568 -134.5304 -85.4892 30.3736 152.9378 111.852 -135.6958 -12.3878 -85.2116 38.2542 155.1711 179.4542 60.6524 -65.8208 -1.5475 -120.3493 113.1775 -1.0785 179.4896 179.7599 0.328 -179.7136 -0.7607 -0.5671 178.3858 -179.6054 -0.2468 0.5106 179.8692 -0.0201 179.9057 179.8617 -0.2124 -178.9892 0.8045 -0.2984 179.7803 174.9444 -6.292 3.3121 -177.9244 123.6157 2.6436 -120.4211 -117.9313 121.0966 -1.9681 6.5694 -114.4026 122.5326 -15.6713 -129.7247 106.8018 102.4967 -11.5567 -135.0302 -133.7469 112.1997 -11.2738 -96.6708 145.0602 16.3728 16.6758 -101.5932 129.7193 140.9698 22.7008 -105.9867 -173.07 63.5469 -58.8123 -54.9874 -178.3705 59.2703 73.0268 -50.3563 -172.7155 0.0244 -179.7375 -179.4385 0.7996 0.5844 -178.2348 -178.2698 2.9111 -0.3746 178.2614 179.336 -2.028 178.7576 -1.0158 -0.9242 179.3025 8.135 -170.6193 -170.3633 10.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11231 LenP2D= 36164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.67D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00215 0.00271 0.00358 0.00503 0.01101 0.01165 0.01274 0.01393 0.01497 0.01532 0.01564 0.01624 0.01744 0.01855 0.01919 0.01953 0.02056 0.03023 0.03184 0.03450 0.04097 0.04504 0.04588 0.04880 0.05135 0.05281 0.05537 0.05788 0.05854 0.06008 0.06493 0.06573 0.07403 0.07585 0.08509 0.08785 0.10641 0.11452 0.13723 0.14904 0.15075 0.15218 0.15902 0.15993 0.16033 0.16124 0.16241 0.16488 0.17205 0.17994 0.20001 0.20339 0.22296 0.22323 0.22651 0.23885 0.24535 0.24927 0.24980 0.25084 0.25415 0.25540 0.27142 0.28753 0.30571 0.31702 0.32079 0.32260 0.32293 0.32572 0.32711 0.33010 0.33267 0.33343 0.34441 0.34750 0.35826 0.36230 0.36613 0.37913 0.38408 0.39809 0.41121 0.41803 0.42203 0.42692 0.43600 0.44315 0.44643 0.45510 0.46150 0.46183 0.47559 0.49104 0.50689 0.51160 0.61196 0.63740 0.82394 0.93090 1.04682 RFO step: Lambda=-4.82910647D-07. 1 2 3 0.00233807 0.00000354 0.00000000 0.00000891 0.00000875 0.00000875 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 R37 R38 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 A61 A62 A63 A64 A65 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.75674 2.82660 2.75203 1.89166 2.78926 1.86530 2.78052 1.86809 2.41337 2.41394 2.77932 2.62862 2.66430 2.61995 2.63226 1.96463 2.71132 2.49623 2.59571 1.97167 1.92711 2.94836 2.09997 2.93039 2.08257 2.91706 2.08630 2.91311 2.08990 2.08971 2.08498 2.67145 2.63570 2.05004 2.75405 2.77383 2.83434 2.07077 1.90495 1.84781 1.93561 1.92142 2.19055 2.20354 1.88059 2.02705 2.11307 2.14097 2.10881 2.11792 2.04742 2.11784 1.89059 1.84660 1.91889 1.98003 1.91612 1.91001 1.96675 1.95623 1.88287 1.78996 1.92391 1.94431 1.80894 1.97696 1.93215 1.81481 1.98051 1.94449 1.86710 1.88856 1.88225 1.96064 1.93427 1.92776 1.90147 1.96666 1.85497 1.91477 1.93597 1.88963 2.22913 1.91260 2.14144 1.90838 2.12410 2.25069 1.85348 2.07032 2.35938 1.86959 2.10521 2.30839 2.08795 2.16823 2.02701 2.15678 2.10026 2.02614 2.19171 2.01018 2.08130 -2.50646 -0.37783 1.68291 0.02149 2.13763 -2.06000 -1.55577 0.45278 2.59955 2.83929 -1.48866 0.70993 -1.63711 0.49216 2.55905 3.00053 0.95588 -1.18711 -0.29812 -2.34276 1.79743 -0.12572 3.02233 -3.13449 0.01356 -3.02390 0.12359 -0.01640 3.13109 -3.13447 -0.00011 -0.06054 3.07382 -0.00506 3.13623 -3.07780 0.06349 3.13751 -0.00503 0.00779 -3.13350 3.13735 -0.00514 -0.00197 3.13872 2.68505 0.57839 -1.49363 -1.52796 2.64856 0.57654 0.61839 -1.48827 2.72289 -0.59429 -2.66507 1.50248 1.51961 -0.55118 -2.66681 -2.70595 1.50645 -0.60918 -1.60897 2.60435 0.43861 0.34268 -1.72719 2.39026 2.48221 0.41235 -1.75339 3.08677 0.92638 -1.16043 -1.13922 2.98357 0.89676 1.03013 -1.13026 3.06611 -0.00574 3.13767 -3.14126 0.00215 0.01273 -3.12590 -3.13532 0.00924 -0.00433 3.13381 3.13500 -0.01004 3.14092 0.00032 0.00180 -3.13880 0.00890 -3.13183 -3.12887 0.01360 0.00006 0.00000 -0.00011 -0.00017 -0.00001 -0.00002 -0.00003 0.00000 0.00016 0.00009 0.00003 0.00006 0.00000 -0.00006 0.00003 -0.00006 0.00002 0.00005 -0.00001 -0.00007 0.00000 -0.00005 -0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00010 -0.00009 -0.00006 -0.00001 -0.00005 -0.00006 -0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00006 -0.00003 -0.00001 0.00005 0.00000 -0.00006 -0.00003 0.00004 0.00000 0.00012 -0.00005 -0.00007 -0.00003 0.00004 -0.00001 0.00004 0.00010 -0.00014 0.00003 0.00011 -0.00013 0.00007 -0.00005 -0.00002 0.00005 0.00007 -0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00042 -0.00011 -0.00006 -0.00010 0.00035 0.00006 -0.00002 0.00003 0.00006 0.00006 -0.00004 0.00003 0.00008 -0.00001 0.00003 -0.00009 0.00004 -0.00002 -0.00006 0.00002 0.00001 0.00003 -0.00017 -0.00006 0.00000 -0.00028 0.00000 0.00007 0.00005 -0.00002 -0.00001 0.00003 -0.00008 0.00003 0.00003 -0.00007 0.00006 0.00000 0.00002 0.00005 -0.00023 -0.00021 0.00027 -0.00018 0.00000 0.00010 0.00046 -0.00043 -0.00012 -0.00009 0.00001 0.00008 0.00013 -0.00004 -0.00050 -0.00024 0.00015 0.00046 0.00037 0.00010 -0.00017 0.00010 -0.00019 -0.00020 -0.00001 0.00003 -0.00019 0.00005 -0.00015 0.00027 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-0.00002 -0.00001 0.00003 -0.00360 -0.00362 -0.00360 0.00379 0.00402 0.00405 -0.00152 -0.00154 -0.00167 -0.00297 -0.00280 -0.00292 0.00097 0.00097 0.00097 -0.00165 -0.00106 -0.00145 -0.00200 -0.00141 -0.00180 -0.00035 -0.00061 -0.00003 -0.00028 0.00034 0.00070 0.00007 0.00044 -0.00051 -0.00022 0.00061 0.00090 0.00041 -0.00017 -0.00073 -0.00130 0.00049 0.00033 -0.00048 0.00012 0.00026 0.00058 -0.00018 0.00014 0.00205 0.00206 0.00223 0.00143 0.00144 0.00161 0.00182 0.00182 0.00199 0.00000 0.00004 0.00013 0.00018 0.00023 0.00032 0.00007 0.00012 0.00020 -0.00276 -0.00254 -0.00255 -0.00240 -0.00218 -0.00219 -0.00264 -0.00242 -0.00243 0.00073 0.00068 0.00070 0.00080 0.00075 0.00077 0.00054 0.00049 0.00052 0.00037 0.00037 0.00013 0.00013 0.00016 0.00027 -0.00024 -0.00013 -0.00032 -0.00045 -0.00032 -0.00045 -0.00033 -0.00017 -0.00034 -0.00017 0.00048 0.00017 0.00062 0.00032 0.00055 -0.00005 -0.00026 -0.00026 0.00030 0.00003 0.00001 0.00002 0.00015 0.00010 -0.00008 0.00010 0.00007 -0.00012 0.00002 -0.00015 0.00004 0.00002 -0.00007 -0.00003 0.00000 -0.00020 -0.00010 -0.00012 0.00001 -0.00008 0.00001 -0.00020 0.00008 0.00003 -0.00002 0.00007 -0.00011 0.00004 -0.00002 -0.00013 0.00002 -0.00001 -0.00026 -0.00005 -0.00040 -0.00016 0.00056 -0.00051 0.00001 0.00021 0.00036 -0.00038 -0.00018 -0.00015 0.00002 0.00012 -0.00035 -0.00042 -0.00013 0.00014 0.00021 0.00051 0.00059 0.00004 -0.00014 0.00002 -0.00021 -0.00029 0.00034 -0.00017 -0.00017 0.00012 -0.00039 0.00027 0.00010 -0.00026 0.00013 0.00046 -0.00035 -0.00010 0.00022 0.00004 -0.00034 -0.00010 0.00015 0.00003 0.00045 -0.00011 -0.00033 0.00003 0.00001 -0.00004 0.00008 0.00024 -0.00032 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00006 -0.00003 -0.00003 0.00005 -0.00011 0.00006 -0.00205 -0.00231 -0.00202 0.00251 0.00298 0.00279 -0.00122 -0.00079 -0.00124 -0.00005 0.00021 0.00030 0.00286 0.00291 0.00275 -0.00465 -0.00398 -0.00490 -0.00412 -0.00345 -0.00437 0.00112 0.00010 0.00072 -0.00030 -0.00052 0.00033 -0.00001 0.00084 -0.00108 0.00007 0.00195 0.00310 0.00064 -0.00018 -0.00247 -0.00329 0.00112 0.00039 -0.00088 -0.00003 -0.00002 0.00062 -0.00026 0.00038 0.00159 0.00124 0.00166 0.00097 0.00061 0.00104 0.00172 0.00136 0.00179 -0.00055 -0.00055 -0.00074 0.00019 0.00019 -0.00001 -0.00018 -0.00018 -0.00038 -0.00203 -0.00205 -0.00200 -0.00164 -0.00166 -0.00161 -0.00189 -0.00191 -0.00186 0.00033 0.00020 0.00013 0.00056 0.00044 0.00037 0.00038 0.00025 0.00018 0.00048 0.00049 -0.00048 -0.00047 0.00031 0.00044 -0.00062 -0.00049 -0.00048 -0.00063 -0.00049 -0.00064 -0.00052 0.00024 -0.00051 0.00026 0.00078 0.00016 0.00095 0.00034 2.75730 2.82655 2.75177 1.89140 2.78955 1.86532 2.78054 1.86811 2.41352 2.41404 2.77924 2.62872 2.66438 2.61983 2.63229 1.96448 2.71136 2.49626 2.59565 1.97164 1.92711 2.94817 2.09986 2.93028 2.08258 2.91698 2.08631 2.91291 2.08998 2.08974 2.08496 2.67151 2.63559 2.05008 2.75402 2.77371 2.83436 2.07076 1.90470 1.84776 1.93522 1.92125 2.19111 2.20303 1.88061 2.02726 2.11343 2.14059 2.10864 2.11778 2.04744 2.11796 1.89024 1.84618 1.91876 1.98017 1.91633 1.91052 1.96734 1.95626 1.88272 1.78998 1.92370 1.94401 1.80928 1.97679 1.93198 1.81493 1.98012 1.94476 1.86720 1.88830 1.88238 1.96110 1.93392 1.92766 1.90169 1.96670 1.85463 1.91467 1.93612 1.88966 2.22957 1.91249 2.14111 1.90840 2.12411 2.25065 1.85356 2.07056 2.35907 1.86958 2.10521 2.30839 2.08796 2.16819 2.02703 2.15684 2.10023 2.02611 2.19175 2.01006 2.08137 -2.50851 -0.38015 1.68089 0.02400 2.14061 -2.05722 -1.55699 0.45199 2.59831 2.83924 -1.48846 0.71023 -1.63426 0.49507 2.56180 2.99588 0.95190 -1.19200 -0.30224 -2.34622 1.79306 -0.12461 3.02242 -3.13377 0.01326 -3.02442 0.12392 -0.01641 3.13193 -3.13555 -0.00004 -0.05859 3.07691 -0.00442 3.13606 -3.08028 0.06020 3.13863 -0.00463 0.00691 -3.13353 3.13733 -0.00452 -0.00223 3.13911 2.68664 0.57963 -1.49197 -1.52699 2.64918 0.57758 0.62011 -1.48690 2.72468 -0.59484 -2.66562 1.50174 1.51979 -0.55099 -2.66681 -2.70614 1.50627 -0.60956 -1.61100 2.60230 0.43661 0.34103 -1.72885 2.38865 2.48032 0.41044 -1.75525 3.08710 0.92658 -1.16030 -1.13866 2.98401 0.89713 1.03051 -1.13001 3.06630 -0.00526 3.13816 3.14144 0.00167 0.01303 -3.12546 -3.13594 0.00875 -0.00481 3.13318 3.13451 -0.01069 3.14040 0.00057 0.00129 -3.13854 0.00968 -3.13166 -3.12791 0.01393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000039 0.008808 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.128709e-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 R37 R38 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 22 11 14 12 30 13 31 15 33 20 21 11 16 17 16 22 32 20 22 21 35 36 12 23 13 24 14 25 15 26 27 28 18 19 29 19 20 21 34 1.4588 1.4958 1.4563 1.001 1.476 0.9871 1.4714 0.9886 1.2771 1.2774 1.4708 1.391 1.4099 1.3864 1.3929 1.0396 1.4348 1.3209 1.3736 1.0434 1.0198 1.5602 1.1113 1.5507 1.102 1.5436 1.104 1.5416 1.1059 1.1058 1.1033 1.4137 1.3948 1.0848 1.4574 1.4678 1.4999 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A61 A62 A63 A64 A65 11 12 13 15 11 11 16 16 16 22 20 21 21 35 1 1 1 7 7 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 7 7 8 7 7 19 16 16 19 17 17 18 5 5 9 6 6 10 8 8 9 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 30 31 33 16 17 17 22 32 32 22 35 36 36 7 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 8 18 18 19 29 29 19 20 20 18 21 21 9 18 18 10 19 19 9 34 34 109.1459 105.8719 110.9025 110.0891 125.5094 126.2537 107.7501 116.1417 121.0702 122.6683 120.8262 121.3481 117.3084 121.3433 108.323 105.8024 109.9443 113.4473 109.7855 109.4357 112.6862 112.0835 107.8804 102.5573 110.2317 111.4005 103.6447 113.2715 110.7038 103.9808 113.475 111.4111 106.9769 108.2062 107.845 112.3363 110.8253 110.4524 108.9459 112.6813 106.2821 109.7083 110.9228 108.2676 127.7195 109.5838 122.6956 109.342 121.7018 128.9552 106.1966 118.6207 135.1825 107.1194 120.6195 132.2608 119.6307 124.2302 116.1391 123.5744 120.3362 116.0893 125.5755 115.1746 119.2499 -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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 14 11 11 11 30 30 30 31 31 31 33 33 33 16 16 16 17 17 17 11 11 17 17 11 11 16 16 22 22 32 32 16 16 32 32 22 22 20 20 35 35 36 36 1 1 1 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 7 7 8 8 7 7 29 29 16 16 20 20 16 16 19 19 17 17 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 22 22 22 22 20 20 22 22 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 7 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 8 18 8 18 19 29 19 29 7 18 7 18 9 34 9 34 5 18 8 34 6 19 6 19 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 18 21 18 21 17 21 17 21 5 9 5 9 6 10 6 -143.6094 -21.6482 96.4238 1.2314 122.4771 -118.0296 -89.1391 25.9424 148.9432 162.6794 -85.2942 40.6763 -93.7995 28.1989 146.6228 171.9177 54.768 -68.0162 -17.0809 -134.2305 102.9852 -7.2035 173.1665 -179.5932 0.7768 -173.257 7.081 -0.9396 179.3984 -179.5919 -0.0061 -3.4689 176.1168 -0.2901 179.6929 -176.3451 3.6379 179.766 -0.2881 0.4462 -179.5362 179.7572 -0.2945 -0.1126 179.8357 153.8421 33.1394 -85.5789 -87.5458 151.7515 33.0333 35.4312 -85.2715 156.0103 -34.0503 -152.6974 86.086 87.0671 -31.5801 -152.7967 -155.0398 86.3131 -34.9036 -92.1873 149.2183 25.1305 19.6339 -98.9606 136.9516 142.2202 23.6257 -100.4621 176.859 53.0777 -66.4877 -65.2725 170.9461 51.3808 59.022 -64.7594 175.6753 -0.3288 179.7752 180.019 0.123 0.7292 -179.1008 -179.6406 0.5294 -0.2484 179.554 179.6221 -0.5755 179.9617 0.0185 0.1034 -179.8398 0.5097 -179.4404 -179.2708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1515999999998 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,21,16,20,11,10,8,9,7,4,3,2,6,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,20.1,21.1/rA:36OOOOO1O1NNN2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7;s16;s17s18;s5s9s18;s6s10s19;s8s9;s11;s12;s13;s14;s15;s15;s17;s2;s3;s8;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422744 0.000000 3.171972 2.538442 0.000000 3.662870 5.275296 3.833144 0.000000 6.986095 7.273767 9.014543 8.588113 0.000000 5.211168 7.550776 8.009104 6.133822 4.662675 0.000000 2.351723 3.453860 4.596237 4.868032 4.692564 4.205792 0.000000 4.493267 3.374890 5.581752 6.730462 4.109210 5.982242 2.516897 0.000000 6.459514 5.734235 7.872429 8.353441 2.291553 6.014519 4.149953 2.406110 0.000000 6.500581 8.054265 9.126537 7.774037 2.821440 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4.410437 3.906584 5.896086 2.141133 2.932026 2.751205 4.611375 5.638315 6.466687 5.412581 4.966930 2.624437 5.179841 0.000000 4.177482 6.177986 4.566998 0.988550 10.700878 8.362334 6.274406 7.990984 10.083632 9.978492 5.276282 4.976420 3.720253 2.917187 2.035052 7.472109 6.571300 8.382711 7.867309 9.727738 8.691009 9.316969 5.884645 5.080289 3.430936 2.823501 2.288895 2.849790 6.020778 6.105853 4.338814 7.527940 0.000000 6.559098 4.074756 6.583897 8.999805 4.431336 7.667848 4.584370 2.107044 2.088122 6.634684 5.141431 4.919467 6.393986 7.250657 8.051436 3.331898 5.587342 3.859634 5.276528 3.391813 6.547052 1.095805 5.154520 4.838751 6.864761 8.049748 8.674147 7.511615 6.622548 4.785133 7.481410 2.423760 9.843344 0.000000 6.783419 7.487025 9.166481 9.770273 1.758770 3.271474 4.737475 5.065170 3.881052 1.043365 6.201926 7.067276 8.377434 8.108502 8.358595 4.138040 4.006574 2.726387 2.616041 2.494787 2.113416 4.874973 6.599251 6.724779 9.025631 8.898188 8.250713 7.812166 4.718062 8.307358 10.110908 6.065741 10.363634 5.886581 0.000000 7.297866 8.723138 10.075228 10.159476 3.543017 2.552783 5.653680 6.559386 5.654226 1.019783 7.051826 8.071255 9.201242 8.647952 8.723183 5.432422 4.552854 4.107425 3.366306 4.239124 2.052316 6.566850 7.499609 7.730991 9.852561 9.356931 8.390097 8.253211 4.898472 9.499296 10.970355 7.499570 10.629514 7.612490 1.798746 0.000000 0.4598891 0.1741331 0.1334532 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11063 LenP2D= 35484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.19D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1134.18905467588 -1132.65564132426 1.533413351627 -1133.92574324090 -1.270101916642 -1134.60327001117 -0.677526770272 -1134.61537807077 -0.012108059596 -1134.62757879635 -0.012200725577 -1134.63125194289 -0.003673146546 -1134.63229319271 -0.001041249815 -1134.63256545462 -0.000272261915 -1134.63263842279 -0.000072968174 -1134.63263884471 -0.000000421920 -1134.63259107430 0.000047770414 -1134.63259260717 -0.000001532870 -1134.63259187110 0.000000736073 -1134.63259285296 -0.000000981864 -1134.63259287401 -0.000000021046 -1134.63259287545 -0.000000001444 -1134.63259287564 -0.000000000187 -1134.63259287569 -0.000000000049 -1134.63259287573 -0.000000000037 -1134.63259288 20 1.130476144250e+03 -6.444586628006e+03 2.285359516188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13125447e+00 -1.97114909e+00 -3.39081359e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 7 7 7 7 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 -0.001550251 0.002564045 0.016703710 0.004465122 -0.034144040 0.006584656 0.022596439 -0.016045216 0.005946069 0.015483077 0.002727333 -0.023211994 -0.065345255 0.047172885 -0.011284622 0.043538583 0.052316280 0.004704428 -0.016603092 -0.002176421 -0.002152741 -0.010777008 0.011022461 -0.001499196 -0.010596000 -0.001646901 -0.003024102 -0.004216327 -0.012020597 -0.001022543 -0.009663721 0.006321463 0.003951811 -0.015234104 0.006809290 -0.001344432 0.000035686 0.013302850 -0.003960036 0.000672216 0.009696813 -0.002422977 -0.008702371 -0.000019337 0.001247412 0.007787975 -0.003479098 0.001843271 0.002296549 -0.008477914 0.000135572 -0.000404004 -0.009875674 0.000047234 -0.002085369 0.003894642 -0.000051743 0.059444399 -0.046772273 0.010836507 -0.038722042 -0.028806344 -0.002601476 0.022558979 -0.002626041 0.005530504 -0.003628460 -0.002911219 -0.011096809 0.002973452 0.007237508 0.006506719 -0.003868426 0.002634015 0.005546865 0.000176484 -0.000390094 -0.011573330 -0.002550430 -0.000149235 0.004278964 0.000927394 -0.001608353 0.007189759 0.001141907 0.001227567 0.000812470 -0.005024192 0.005176075 -0.006076064 0.003168113 -0.002244377 0.000206767 0.002993178 -0.005579806 -0.000170557 0.006161758 0.002806930 -0.000041668 0.000479052 0.004191920 0.000414341 -0.000216397 -0.011572782 -0.001507460 0.002287087 0.011443643 0.000554692 0.065345255 0.015511838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.66122128909 -1134.66137997624 -0.000158687154 -1134.66137332327 0.000006652973 -1134.66138336494 -0.000010041664 -1134.66157063290 -0.000187267969 -1134.66156645115 0.000004181755 -1134.66157229768 -0.000005846529 -1134.66157250593 -0.000000208255 -1134.66157263505 -0.000000129117 -1134.66157263741 -0.000000002362 -1134.66157263746 -0.000000000048 -1134.66157263753 -0.000000000067 -1134.66157264 12 1.129714787762e+03 -6.386244767497e+03 2.256549255693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 -18.831215 -18.820597 -18.818361 -18.803969 -18.729209 -18.700828 -14.085123 -14.072790 -13.996997 -13.979274 -10.037664 -10.015124 -10.013029 -10.001995 -10.000665 -9.997330 -9.991884 -9.987112 -9.981630 -9.942482 -9.924032 -9.915090 -1.020155 -0.995117 -0.980136 -0.969289 -0.956085 -0.931766 -0.912495 -0.906179 -0.823252 -0.791174 -0.774066 -0.762214 -0.717685 -0.698072 -0.656427 -0.616914 -0.609475 -0.601458 -0.587565 -0.563244 -0.554584 -0.540663 -0.524118 -0.508561 -0.496624 -0.486280 -0.478311 -0.461940 -0.460426 -0.457378 -0.438770 -0.435762 -0.432092 -0.416076 -0.415436 -0.407313 -0.393988 -0.389350 -0.370049 -0.360227 -0.353797 -0.351485 -0.344703 -0.343040 -0.339018 -0.322497 -0.321749 -0.316009 -0.292126 -0.285504 -0.276250 -0.257336 -0.253328 -0.229686 -0.220182 -0.199156 -0.195151 -0.192489 -0.176260 -0.070680 -0.045561 -0.036449 -0.034990 -0.017744 0.003045 0.033873 0.046273 0.047872 0.055243 0.065215 0.077109 0.079627 0.084188 0.091307 0.102179 0.106079 0.111946 0.117555 0.123756 0.134561 0.140803 0.144989 0.147359 0.154956 0.161773 0.171363 0.176589 0.179707 0.190902 0.193727 0.206709 0.210702 0.213495 0.223315 0.232897 0.236970 0.248147 0.253343 0.259030 0.268067 0.278663 0.281865 0.288949 0.294873 0.299508 0.302178 0.306808 0.319066 0.321935 0.325543 0.340539 0.345098 0.350943 0.360249 0.365981 0.371682 0.379146 0.385890 0.394473 0.398023 0.403516 0.410600 0.421970 0.432553 0.436760 0.452382 0.459306 0.465102 0.473345 0.485549 0.505799 0.518367 0.527319 0.534217 0.543235 0.546486 0.558498 0.574020 0.587139 0.595158 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13240 0.85929 0.94606 0.93127 0.99302 1.10941 1.30251 0.22575 0.35043 0.43326 1.13227 0.85956 0.93511 0.92284 1.18046 0.99944 1.27929 0.43170 0.28193 0.47173 1.13229 0.85956 0.93541 0.92369 1.04973 1.19636 1.20620 0.29739 0.45470 0.44676 1.13235 0.85952 0.94563 0.90766 0.96521 1.23413 1.23691 0.22260 0.46411 0.47702 1.13248 0.85923 0.96615 0.87794 1.09985 1.23884 1.04528 0.27947 0.39230 0.39815 1.13251 0.85923 0.96929 0.85886 1.24224 1.08805 1.04917 0.43056 0.28055 0.39661 1.15916 0.83102 0.82659 0.69476 0.96606 0.98757 1.14492 0.07775 0.10990 0.39860 1.15912 0.83110 0.82766 0.74479 1.02639 0.98336 1.12297 0.16577 0.10052 0.42750 1.15978 0.83030 0.89120 0.72797 1.08099 0.96953 0.87245 0.14965 0.02186 0.29956 1.15916 0.83120 0.82742 0.75281 0.96407 1.03047 1.13864 0.17242 0.25276 0.51842 1.17446 0.81406 0.75188 0.55754 0.75738 0.80585 0.96478 0.00410 0.06500 0.12380 1.17442 0.81399 0.74319 0.56285 0.89231 0.73154 0.93618 0.06593 0.04105 0.19941 1.17443 0.81401 0.74192 0.60561 0.87750 0.81864 0.85546 0.12810 0.05610 0.11352 1.17451 0.81394 0.75211 0.53911 0.76875 0.88324 0.88394 0.09839 0.01771 0.11228 1.17442 0.81421 0.74625 0.62669 0.75487 0.93683 0.89373 0.09560 0.19202 0.15716 1.17423 0.81407 0.75822 0.21880 0.88726 0.84096 0.87387 -0.01825 -0.06057 0.19275 1.17437 0.81403 0.75583 0.56315 0.94006 0.82415 0.81969 0.10000 0.11948 0.21828 1.17424 0.81386 0.73993 0.50940 0.89465 0.89725 0.85171 -0.01517 -0.02690 0.23926 1.17430 0.81386 0.74611 0.49373 0.90192 0.89105 0.82957 -0.12858 -0.12387 0.21791 1.17451 0.81395 0.78540 0.28616 0.88693 0.85622 0.75194 0.12653 0.08597 0.18451 1.17453 0.81398 0.78777 0.24141 0.86117 0.88027 0.74579 0.09414 0.11014 0.17015 1.17444 0.81425 0.77995 0.42611 0.82914 0.95946 0.77571 0.17112 0.13356 0.19841 0.51083 0.23189 0.51305 0.19240 0.51100 0.20487 0.51390 0.23503 0.51177 0.24563 0.51424 0.25292 0.50353 0.17774 0.45805 0.14298 0.47922 0.14144 0.46120 0.15028 0.48658 0.15467 0.51271 0.23996 0.45726 0.15470 0.49197 0.19323 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 36 O O O O O O N N N N 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 -0.283407 -0.494335 -0.502113 -0.445141 -0.289723 -0.307077 -0.196323 -0.389179 -0.003289 -0.647374 -0.018862 -0.160847 -0.185293 -0.043973 -0.391763 0.318658 -0.329044 -0.078224 0.184009 0.047866 0.120644 -0.262150 0.257275 0.294554 0.284125 0.251070 0.242597 0.232841 0.318735 0.398966 0.379339 0.388518 0.358746 0.247332 0.388044 0.314800 0.00000 5.48937213e+00 -1.87148729e+00 -1.32932764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.9526 -4.7568 -0.3379 14.7451 -115.0411 -134.9169 -132.9935 -2.9101 2.4284 -6.9317 12.6094 -7.2664 -5.3430 -2.9101 2.4284 -6.9317 292.4497 -151.2601 -6.1497 38.4558 58.7746 33.4435 -37.3213 -25.9431 -22.4924 1.3852 -5840.0729 -2793.1568 -472.6318 -50.5933 366.0445 324.9256 -212.8406 340.0378 -100.5310 -1229.5157 -1336.0268 -541.9217 -60.2382 107.6108 67.2357 0 -1134.6615726 9.267E-9 5.464E-5 9.3747771,-5.4023956,-3.9723815,-2.1636129,1.8054891,-5.1535188 C01 [X(C12H14N4O6)] 5.4893721 -1.8714873 -0.1329328 @ 0.000010694 0.000123546 0.000012430 0.000084716 0.000028671 0.000080903 0.000032965 0.000002035 0.000020208 -0.000041344 0.000046817 -0.000092913 -0.000121530 0.000111719 0.000041601 0.000033996 0.000086481 -0.000014760 -0.000052486 0.000067837 0.000007052 0.000020097 0.000099273 -0.000080972 -0.000027797 -0.000012401 -0.000021077 -0.000045985 -0.000075148 -0.000045295 0.000064278 -0.000118145 -0.000040111 0.000033687 -0.000078229 0.000078602 -0.000028146 -0.000046793 0.000093831 -0.000025382 0.000008901 -0.000106391 0.000014540 -0.000054568 0.000119486 0.000067656 -0.000102995 -0.000039010 0.000011826 -0.000040566 0.000058363 -0.000009448 -0.000050667 0.000021040 -0.000016837 -0.000001169 -0.000039009 0.000143176 0.000011860 -0.000030920 -0.000034199 -0.000113879 0.000030884 0.000017917 -0.000061798 0.000090854 -0.000025899 0.000029713 -0.000020027 0.000027477 -0.000012158 -0.000003909 -0.000023857 -0.000007344 -0.000026563 -0.000001175 -0.000005223 0.000010867 -0.000010054 0.000012984 -0.000002003 0.000032651 0.000000442 -0.000031982 -0.000011472 0.000024909 -0.000006676 -0.000094334 0.000084491 -0.000120175 -0.000016349 0.000022633 -0.000016829 -0.000072655 0.000000557 0.000033312 -0.000006333 -0.000032092 0.000045825 0.000012633 0.000012094 -0.000020977 0.000056713 0.000043507 0.000017470 0.000000260 -0.000005296 -0.000003128 296.1515999999998 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,21,16,20,11,10,8,9,7,4,3,2,6,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,20.1,21.1/rA:36OOOOO1O1NNN2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7;s16;s17s18;s5s9s18;s6s10s19;s8s9;s11;s12;s13;s14;s15;s15;s17;s2;s3;s8;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000272092 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H14N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1515999999998 0 1 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,21,16,20,11,10,8,9,7,4,3,2,6,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,20.1,21.1/rA:36OOOOO1O1NNN2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7;s16;s17s18;s5s9s18;s6s10s19;s8s9;s11;s12;s13;s14;s15;s15;s17;s2;s3;s8;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19446.inp" -scrdir="/scratch/" chk=000272092-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272092 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 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| 0.000249 0.000070 0.047280 0.016808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.449682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.3191078306 248 584 248 81 81 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 36 36 36 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 0 296.1515999999998 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,21,16,20,11,10,8,9,7,4,3,2,6,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,20.1,21.1/rA:36OOOOO1O1NNN2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7;s16;s17s18;s5s9s18;s6s10s19;s8s9;s11;s12;s13;s14;s15;s15;s17;s2;s3;s8;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675252 0.000000 3.256520 2.579888 0.000000 3.753377 5.390562 4.057406 0.000000 7.033897 6.830951 8.867480 9.999692 0.000000 5.228619 7.509966 8.312198 8.016326 4.747388 0.000000 2.374918 3.286202 4.452458 5.645837 4.719412 4.241713 0.000000 4.487307 2.775321 5.069771 7.205611 4.144022 6.027798 2.493347 0.000000 6.486929 5.140716 7.481679 9.289951 2.345507 6.119732 4.159326 2.413732 0.000000 6.509826 7.731605 9.164765 9.459456 2.767649 2.336494 4.719386 5.539658 4.721801 0.000000 1.458806 2.511522 3.026900 4.678435 6.122996 5.385153 1.470753 3.098461 5.240924 6.146722 0.000000 2.408730 1.456310 2.379738 4.192108 6.738680 6.559605 2.534459 3.162362 5.477089 7.132554 1.560206 0.000000 2.443052 2.494705 1.476011 3.017264 8.203557 7.393665 3.724643 4.691688 7.024006 8.318524 2.427127 1.550698 0.000000 1.495771 3.709957 2.522260 2.452395 8.260305 6.554571 3.597053 5.307820 7.489288 7.861096 2.407644 2.438056 1.543639 0.000000 2.460601 4.735567 3.814737 1.471390 8.666595 6.570594 4.314352 6.128177 8.117813 8.022228 3.498876 3.352097 2.562791 1.541552 0.000000 3.714536 3.366506 5.199697 6.758335 3.670758 4.663630 1.391007 1.386419 2.777501 4.422605 2.544524 3.141361 4.596218 4.802694 5.503237 0.000000 2.799138 4.676591 5.567475 6.058405 4.503180 2.857136 1.409889 3.615885 4.669211 3.720789 2.569708 3.764219 4.729076 4.185263 4.609304 2.262406 0.000000 4.619896 4.768434 6.548363 7.706259 2.427872 3.810970 2.291635 2.457241 2.463489 3.087965 3.710438 4.454359 5.856326 5.850112 6.361258 1.413668 2.294774 0.000000 4.170091 5.422130 6.726333 7.307250 3.220172 2.411790 2.288172 3.631255 3.896251 2.438933 3.708774 4.741964 5.909639 5.521714 5.871705 2.296031 1.394755 1.457378 0.000000 6.030571 5.561631 7.642910 8.999869 1.277101 4.760839 3.664285 2.868279 1.434770 3.291166 4.996904 5.535723 7.028165 7.197401 7.705882 2.478101 3.750816 1.467850 2.704341 0.000000 5.245858 6.904847 8.070613 8.219505 3.478878 1.277403 3.709923 5.073532 4.893817 1.373592 5.053502 6.139546 7.196795 6.607803 6.765105 3.777653 2.515141 2.704363 1.499866 3.508104 0.000000 5.841222 3.944381 6.369527 8.502454 3.544280 6.573955 3.695271 1.392934 1.320949 5.576585 4.476255 4.494044 6.028269 6.685525 7.433629 2.358846 4.575522 2.764431 4.188119 2.397053 5.451953 0.000000 2.113986 2.610990 2.913442 5.376943 6.428246 5.911756 2.122374 3.255602 5.414901 6.590630 1.111254 2.196123 2.875323 2.973175 4.310318 2.921874 3.179036 4.103542 4.213461 5.286953 5.551140 4.583484 0.000000 2.878319 2.078672 3.327671 4.196282 6.400251 6.340575 2.633217 3.166151 5.239088 6.807910 2.199538 1.102049 2.205972 2.916852 3.336954 3.077933 3.713439 4.236025 4.539698 5.252374 5.880544 4.366744 3.080349 0.000000 3.332868 3.016851 2.132999 2.603045 8.815800 8.077457 4.538923 5.319654 7.588447 8.980938 3.393415 2.233268 1.104023 2.201354 2.611095 5.314540 5.504685 6.544584 6.630516 7.651731 7.887473 6.577614 3.941984 2.469526 0.000000 2.115242 4.390803 2.592191 2.704346 9.103313 7.154081 4.392364 6.120612 8.340521 8.602455 3.117928 3.308927 2.195392 1.105926 2.188812 5.631688 4.907196 6.677688 6.284400 8.045589 7.310335 7.512863 3.363150 3.949373 2.825891 0.000000 2.645467 5.586391 4.657606 2.154689 8.778893 6.083068 4.560530 6.665922 8.509006 7.784669 3.934174 4.158459 3.509112 2.179217 1.105827 5.844335 4.525469 6.519794 5.791858 7.922483 6.476387 7.955571 4.718352 4.143306 3.696717 2.555724 0.000000 2.772461 4.522029 4.198407 2.071866 8.056544 6.288240 4.033880 5.670232 7.519234 7.536399 3.487825 3.138828 2.761424 2.192824 1.103326 5.066019 4.344786 5.858131 5.458714 7.121815 6.365427 6.888564 4.469101 2.768365 2.651995 3.107607 1.790270 0.000000 2.515276 5.235276 5.647307 5.641865 5.455777 2.716106 2.184526 4.598626 5.753398 4.223591 2.864747 4.128009 4.767659 3.887617 4.172929 3.291155 1.084835 3.358654 2.241604 4.797400 2.875726 5.633412 3.479945 4.139600 5.536286 4.484027 3.859346 4.079335 0.000000 3.889349 1.001025 1.935420 5.404031 7.680707 8.164501 3.944645 3.600488 5.969345 8.516322 2.897412 1.979968 2.419482 3.719612 4.912401 4.170570 5.307442 5.584106 6.162263 6.408675 7.633472 4.744306 2.713318 2.834748 2.981208 4.173431 5.784172 4.900773 5.752477 0.000000 3.944716 3.448539 0.987073 3.946336 9.840325 9.118935 5.382678 6.032833 8.445876 10.077282 3.941777 3.253894 2.047566 2.930992 4.048129 6.171760 6.436183 7.512029 7.639241 8.617826 8.948868 7.315570 3.840468 4.094568 2.322514 2.744965 4.900390 4.556256 6.422199 2.736893 0.000000 4.294177 1.823994 4.244119 6.729986 5.181871 6.743957 2.782545 1.039635 3.348065 6.481540 2.863905 2.558858 4.016682 4.870563 5.798421 2.119137 4.108442 3.397053 4.410438 3.906585 5.896086 2.141133 2.932027 2.751206 4.611375 5.638315 6.466687 5.412581 4.966930 2.624437 5.179841 0.000000 4.177482 6.177987 4.566998 0.988550 10.700879 8.362335 6.274406 7.990984 10.083632 9.978492 5.276282 4.976421 3.720253 2.917188 2.035052 7.472109 6.571300 8.382711 7.867309 9.727738 8.691009 9.316969 5.884645 5.080288 3.430937 2.823500 2.288895 2.849791 6.020778 6.105853 4.338814 7.527940 0.000000 6.559098 4.074756 6.583897 8.999804 4.431336 7.667849 4.584369 2.107043 2.088122 6.634684 5.141431 4.919466 6.393986 7.250656 8.051436 3.331898 5.587342 3.859634 5.276528 3.391813 6.547052 1.095805 5.154521 4.838752 6.864760 8.049748 8.674147 7.511614 6.622549 4.785133 7.481410 2.423760 9.843344 0.000000 6.783419 7.487025 9.166481 9.770272 1.758771 3.271473 4.737475 5.065171 3.881053 1.043364 6.201925 7.067276 8.377435 8.108501 8.358595 4.138041 4.006574 2.726387 2.616040 2.494787 2.113416 4.874973 6.599251 6.724779 9.025631 8.898188 8.250713 7.812166 4.718061 8.307358 10.110908 6.065741 10.363633 5.886581 0.000000 7.297866 8.723138 10.075228 10.159475 3.543017 2.552782 5.653680 6.559386 5.654227 1.019783 7.051826 8.071255 9.201242 8.647951 8.723183 5.432422 4.552854 4.107425 3.366305 4.239123 2.052316 6.566850 7.499609 7.730991 9.852561 9.356930 8.390097 8.253210 4.898472 9.499296 10.970355 7.499570 10.629513 7.612490 1.798745 0.000000 C12H14N4O6 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 0 296.1515999999998 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,21,16,20,11,10,8,9,7,4,3,2,6,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,20.1,21.1/rA:36OOOOO1O1NNN2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s2s11;s3s12;s1s13;s4s14;s7s8;s7;s16;s17s18;s5s9s18;s6s10s19;s8s9;s11;s12;s13;s14;s15;s15;s17;s2;s3;s8;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4598890 0.1741331 0.1334532 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= 12880 NPrTT= 66934 LenC2= 11063 LenP2D= 35484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.19D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1134.23859034871 -1132.67804555313 1.560544795573 -1133.95261892649 -1.274573373353 -1134.62910800168 -0.676489075191 -1134.63933452888 -0.010226527205 -1134.65592795175 -0.016593422865 -1134.65911132124 -0.003183369487 -1134.66108062464 -0.001969303407 -1134.66148506189 -0.000404437249 -1134.66158970178 -0.000104639886 -1134.66159117891 -0.000001477133 -1134.66158183624 0.000009342666 -1134.66158272960 -0.000000893354 -1134.66158235536 0.000000374239 -1134.66158334965 -0.000000994287 -1134.66158345590 -0.000000106254 -1134.66158346315 -0.000000007250 -1134.66158346323 -0.000000000080 -1134.66158346322 0.000000000006 -1134.66158346332 -0.000000000100 -1134.66158346 20 1.129714781087e+03 -6.386244648059e+03 2.256549175679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.33D+02 1.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 3.84D+02 2.44D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.47D+00 1.24D-01. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.09D-03 3.72D-03. 94 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.91D-07 3.34D-05. 19 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.89D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.75D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.262 0.066 196.543 14.604 -5.725 96.926 468.795 -4.179 369.128 51.116 -20.959 164.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4520.200S 2018-03-15T02:30:55.000+01:00 -18.83120 -18.82059 -18.81838 -18.80399 -18.72922 -18.70083 -14.08511 -14.07279 -13.99699 -13.97927 -10.03766 -10.01513 -10.01303 -10.00200 -10.00066 -9.99733 -9.99188 -9.98711 -9.98163 -9.94248 -9.92404 -9.91509 -1.02016 -0.99512 -0.98013 -0.96930 -0.95609 -0.93177 -0.91250 -0.90618 -0.82325 -0.79117 -0.77406 -0.76221 -0.71769 -0.69807 -0.65643 -0.61691 -0.60947 -0.60146 -0.58756 -0.56324 -0.55458 -0.54066 -0.52412 -0.50856 -0.49662 -0.48628 -0.47831 -0.46194 -0.46043 -0.45738 -0.43877 -0.43576 -0.43209 -0.41607 -0.41543 -0.40731 -0.39399 -0.38935 -0.37005 -0.36022 -0.35379 -0.35149 -0.34470 -0.34304 -0.33902 -0.32250 -0.32175 -0.31601 -0.29212 -0.28551 -0.27626 -0.25734 -0.25334 -0.22969 -0.22018 -0.19916 -0.19515 -0.19249 -0.17626 -0.07068 -0.04556 -0.03645 -0.03499 -0.01774 0.00305 0.03386 0.04627 0.04787 0.05524 0.06521 0.07712 0.07963 0.08419 0.09130 0.10217 0.10608 0.11194 0.11755 0.12376 0.13456 0.14082 0.14499 0.14735 0.15495 0.16177 0.17137 0.17659 0.17971 0.19090 0.19373 0.20670 0.21070 0.21351 0.22333 0.23290 0.23697 0.24815 0.25334 0.25900 0.26805 0.27866 0.28185 0.28897 0.29492 0.29955 0.30221 0.30682 0.31908 0.32193 0.32552 0.34059 0.34509 0.35090 0.36026 0.36596 0.37170 0.37915 0.38585 0.39448 0.39801 0.40355 0.41060 0.42200 0.43255 0.43677 0.45242 0.45930 0.46509 0.47335 0.48555 0.50581 0.51835 0.52731 0.53422 0.54324 0.54648 0.55850 0.57401 0.58716 0.59518 0.61441 0.62162 0.62693 0.63171 0.65220 0.67935 0.69771 0.71107 0.71616 0.74509 0.74902 0.75952 0.77432 0.78005 0.78684 0.79312 0.79653 0.80487 0.81273 0.84059 0.84134 0.85677 0.87094 0.88262 0.89009 0.91403 0.92173 0.93357 0.93858 0.95060 0.95536 0.97272 0.98276 1.00655 1.01481 1.03293 1.04882 1.05368 1.06873 1.08134 1.08970 1.10918 1.12051 1.13055 1.14361 1.16395 1.17318 1.18925 1.21661 1.24254 1.27637 1.27975 1.32908 1.35437 1.40021 1.42027 1.42728 1.52352 1.58901 1.63747 1.71550 1.72559 1.73272 1.80191 22.30954 22.39121 22.45173 22.46119 22.51256 22.55275 22.55885 22.57250 22.58797 22.59108 22.67987 22.76938 31.45551 31.50376 31.51116 31.51828 41.42656 41.44489 41.48040 41.53269 41.58019 41.59107 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 36 O O O O O O N N N N 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 -0.283402 -0.494368 -0.502125 -0.445119 -0.289735 -0.307059 -0.196214 -0.389404 -0.003377 -0.647379 -0.019011 -0.160529 -0.185686 -0.043831 -0.391680 0.318895 -0.329278 -0.078257 0.184041 0.047949 0.120569 -0.262062 0.257272 0.294402 0.284286 0.251078 0.242573 0.232817 0.318821 0.398973 0.379342 0.388554 0.358749 0.247358 0.388047 0.314790 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 O O O O O O N N N N C C C C C C C C C C C C -0.283402 -0.095394 -0.122783 -0.086370 -0.289735 -0.307059 -0.196214 -0.000850 -0.003377 0.055458 0.238261 0.133874 0.098600 0.207246 0.083710 0.318895 -0.010457 -0.078257 0.184041 0.047949 0.120569 -0.014704 0.00000 -5.66976080e+00 -1.14054263e+00 -4.50323257e-01 2.40261767e+02 6.62407059e-02 1.96543242e+02 1.46041574e+01 -5.72482738e+00 9.69255076e+01 -4.3958 -1.5494 0.0008 0.0009 0.0011 4.6815 18.9904 29.5270 53.3669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3118 29.4899 53.3661 77.3670 83.6965 100.7522 112.4278 117.5231 170.1416 182.9112 191.1663 196.8392 222.3937 230.5856 250.3161 266.0641 295.7070 303.2654 320.5296 329.3780 358.6947 375.8779 435.5644 457.5270 477.7926 510.8905 527.2021 555.6764 564.0718 582.6834 598.7142 615.3018 626.4140 640.5885 658.2519 682.5973 695.6749 732.7630 733.8387 783.2656 820.1007 832.1410 844.7723 867.6597 890.9353 898.5436 911.0552 918.7509 952.7793 961.2643 971.0941 1002.0558 1014.1889 1038.0636 1038.5808 1053.8703 1091.4881 1096.7293 1118.6274 1130.0132 1147.1559 1149.3102 1169.4405 1221.3389 1224.1502 1242.6666 1265.5664 1275.9942 1301.2466 1314.7100 1322.8118 1325.0721 1347.5463 1348.3565 1364.9456 1366.8491 1378.3055 1387.5848 1395.3105 1412.8984 1470.9489 1509.6975 1536.7570 1548.2091 1572.2105 1589.6587 1601.0172 1657.1558 2960.5549 3016.0115 3026.1136 3052.4820 3076.5305 3088.8942 3135.0842 3140.2537 3237.5774 3274.9958 3401.4757 3594.4527 3601.6149 3618.6837 6.5264 6.8363 5.9046 6.3542 4.6568 6.2286 8.2908 5.1524 1.4192 7.1300 7.3807 2.6184 6.8143 5.0113 4.6093 5.4182 1.9242 2.6704 6.7338 4.0572 8.4639 5.1189 5.2175 4.1153 4.8767 3.6904 5.7210 4.9889 2.6191 5.5244 2.5859 1.5316 2.3162 5.0395 3.2883 5.7949 7.4207 4.6223 4.6399 7.9815 3.1696 3.8432 1.6004 1.3059 2.0937 1.0709 1.6414 2.3453 6.0211 5.9931 5.4716 5.1333 3.4214 3.5083 3.3138 1.9034 2.4799 3.1088 4.1606 1.9418 1.4962 1.5235 1.2916 1.3298 2.3092 1.4491 1.3172 1.4054 1.7198 1.3793 1.7258 1.7579 1.3973 2.6255 1.2635 1.7125 1.4324 3.6074 1.3083 3.9048 1.0790 7.5413 6.2663 6.5889 3.6517 3.2150 7.4373 1.2733 1.0843 1.0599 1.0866 1.0878 1.0884 1.1070 1.0770 1.0911 1.0865 1.0985 1.0642 1.0673 1.0844 1.0673 0.0013 0.0035 0.0099 0.0224 0.0192 0.0373 0.0617 0.0419 0.0242 0.1405 0.1589 0.0598 0.1986 0.1570 0.1702 0.2260 0.0991 0.1447 0.4076 0.2593 0.6416 0.4261 0.5832 0.5076 0.6559 0.5675 0.9369 0.9076 0.4910 1.1051 0.5461 0.3416 0.5355 1.2184 0.8395 1.5908 2.1160 1.4623 1.4722 2.8851 1.2560 1.5680 0.6729 0.5792 0.9792 0.5094 0.8027 1.1664 3.2204 3.2628 3.0401 3.0369 2.0735 2.2274 2.1060 1.2455 1.7407 2.2031 3.0674 1.4609 1.1601 1.1857 1.0407 1.1687 2.0388 1.3185 1.2430 1.3482 1.7157 1.4046 1.7793 1.8185 1.4950 2.8123 1.3869 1.8850 1.6033 4.0923 1.5007 4.5928 1.3755 10.1269 8.7191 9.3051 5.3183 4.7867 11.2319 2.0602 5.5994 5.6805 5.8626 5.9717 6.0696 6.2228 6.2371 6.3395 6.7101 6.9417 7.2547 8.1243 8.2878 8.2343 0.4349 0.0785 0.3609 0.7984 17.8949 0.5977 8.8978 11.4717 144.3685 4.6652 6.4660 6.1801 6.8429 6.4772 0.6292 22.9160 83.7474 37.5193 5.5857 8.3343 3.8832 6.4554 4.9198 28.1971 3.9316 1.3201 6.2109 14.9537 40.0592 40.6293 48.9278 63.7984 32.1676 6.2705 27.4192 4.1643 16.8189 37.6764 67.7259 0.5293 11.3440 19.0584 16.8448 114.2634 24.8784 158.9761 8.6867 2.9072 26.2916 45.5590 124.8421 74.1652 39.2421 71.6172 117.4402 33.1521 1.9172 1.5328 35.8662 2.0465 27.0549 42.1361 22.7962 30.4414 63.7509 32.1890 20.5764 18.8606 21.4190 24.0106 14.7529 84.0542 55.3248 16.7239 5.1324 30.3049 9.4956 58.6503 43.5872 0.6311 9.3491 88.3260 131.7880 165.4111 649.8383 146.4614 179.7244 75.4915 27.5310 17.3610 37.1629 7.4316 9.7785 28.8241 466.3201 12.1783 702.1153 17.1084 97.2040 19.5451 67.2738 36.3549 8 8 8 8 8 8 7 7 7 7 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 -0.04 -0.07 -0.21 -0.03 -0.03 -0.06 -0.03 0.03 -0.06 0.31 0.04 0.26 -0.05 0.05 0.12 -0.07 0.01 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