Gaussian 09 GINC-KIMIK2070 CBGUSER 000131652 EM64L-G09RevD.01 16-Jul-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 310.1995999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8407.inp" -scrdir="/scratch/" chk=000131652.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131652 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 11 13 10 14 23 43 23 8 9 12 8 11 24 10 11 17 15 16 25 18 19 26 20 21 27 16 28 29 22 30 31 32 33 34 35 36 37 38 39 40 41 42 23 24 1.3445 1.4342 1.3729 1.4166 1.355 0.981 1.2215 1.3932 1.3713 1.3926 1.318 1.3717 1.1607 1.4253 1.3748 1.4059 1.3484 1.343 1.0831 1.5211 1.5211 1.0978 1.5211 1.5211 1.1005 1.4547 1.0847 1.0832 1.3608 1.0877 1.0944 1.095 1.0956 1.0943 1.0954 1.0955 1.0956 1.0938 1.0944 1.0956 1.0952 1.0943 1.4907 1.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 11 10 23 8 8 9 8 5 5 6 5 5 11 2 2 8 1 1 6 5 5 16 1 1 1 18 18 19 2 2 2 20 20 21 10 10 16 12 12 15 9 9 22 13 13 13 31 31 32 13 13 13 34 34 35 14 14 14 37 37 38 14 14 14 40 40 41 17 17 23 3 3 4 1 2 3 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 13 14 43 9 12 12 11 6 10 10 11 17 17 8 15 15 6 9 9 16 25 25 18 19 26 19 26 26 20 21 27 21 27 27 16 28 28 15 29 29 22 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 24 24 4 22 22 117.6602 111.046 111.9579 106.8914 123.6494 129.4592 105.3306 111.1271 116.6924 132.1806 105.3012 121.3071 133.3917 115.5959 124.2172 120.1868 125.1787 123.4715 111.3497 119.1253 118.9857 121.8889 109.2217 109.2265 110.4626 111.8744 109.301 106.7352 109.2188 109.2249 112.1991 111.8721 107.2111 107.1241 121.1803 121.2088 117.6109 119.1657 121.8845 118.9497 124.7531 115.5694 119.6774 111.2563 110.9902 110.8433 108.318 108.6292 106.6448 111.4354 110.3513 110.886 108.6499 108.7105 106.6584 110.8522 111.1377 111.2783 106.6834 108.5735 108.1495 110.878 110.581 111.4036 106.6812 108.6358 108.5072 117.0994 122.3708 120.5168 123.5554 110.7089 125.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 7 7 24 24 22 22 1 1 -1 -2 180.0828 estimate D2E/DX2|estimate D2E/DX2 179.8387 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 13 13 11 11 11 14 14 10 10 10 43 43 9 9 12 12 8 8 12 12 8 8 9 9 11 11 8 8 5 5 6 6 5 5 17 17 5 5 11 11 2 2 8 8 5 5 25 25 1 1 1 19 19 19 26 26 26 1 1 1 18 18 18 26 26 26 2 2 2 21 21 21 27 27 27 2 2 2 20 20 20 27 27 27 10 10 28 28 9 9 30 30 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 11 11 13 13 13 10 10 14 14 14 23 23 8 8 8 8 9 9 9 9 12 12 12 12 8 8 11 11 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 6 9 18 19 26 8 15 20 21 27 4 22 6 10 6 10 11 17 11 17 16 25 16 25 5 10 1 9 2 15 2 15 1 6 1 6 22 30 22 30 16 28 16 28 15 29 15 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 12 29 12 29 23 24 23 24 3 4 3 4 -0.0013 -179.9941 88.6714 -148.6807 -31.5751 -89.9981 89.974 118.6738 -118.684 -0.0573 0.0409 179.9497 -0.0084 -179.9887 179.986 0.0057 0.0053 -179.9819 -179.9886 0.0242 -0.0089 179.907 179.9841 -0.1 0.0077 179.9839 -179.9978 -0.0043 179.9822 0.009 0.007 -179.9663 179.9929 -0.0008 -0.0222 179.9841 -92.3237 87.5574 87.6933 -92.4256 -179.9907 0.0827 -0.0199 -179.9464 -0.002 179.9602 -179.9154 0.0468 178.8413 -60.4648 57.8525 57.7915 178.4854 -63.1972 -60.202 60.4919 178.8093 179.4886 58.6881 -59.2679 -59.4644 179.7351 61.779 60.0503 -60.7502 -178.7063 56.5353 -61.9305 177.4742 -64.509 177.0253 56.43 178.3294 59.8636 -60.7317 -58.3752 59.7492 -179.4962 62.6655 -179.2101 -58.4555 179.8795 -61.9961 58.7585 0.0166 -179.9468 179.9456 -0.0177 -179.3851 -0.6911 0.7384 179.4323 178.811 -1.2826 0.0915 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 14236 LenP2D= 44298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.23D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00281 0.00302 0.00469 0.00493 0.00644 0.00886 0.01067 0.01689 0.01763 0.01780 0.01858 0.01946 0.01992 0.02057 0.02110 0.02169 0.02246 0.02284 0.02287 0.02371 0.02484 0.02513 0.02559 0.02853 0.03012 0.03685 0.04035 0.05262 0.05323 0.05604 0.05617 0.05650 0.05707 0.05748 0.05778 0.05786 0.05823 0.05841 0.07818 0.08137 0.08327 0.08914 0.13463 0.15240 0.15743 0.15879 0.15945 0.15968 0.15998 0.16002 0.16005 0.16013 0.16015 0.16027 0.16052 0.16055 0.16110 0.16142 0.16378 0.16519 0.17423 0.18183 0.19264 0.21662 0.22125 0.22592 0.22989 0.24446 0.24662 0.24813 0.24902 0.24972 0.25120 0.25257 0.25477 0.25697 0.29588 0.30336 0.30399 0.30908 0.31569 0.32616 0.33495 0.33883 0.34013 0.34141 0.34178 0.34184 0.34194 0.34223 0.34286 0.34311 0.34316 0.34364 0.34386 0.34546 0.34886 0.35307 0.35545 0.35611 0.35865 0.37135 0.39334 0.39992 0.41248 0.42404 0.43198 0.46060 0.47144 0.49274 0.50311 0.50821 0.51280 0.53361 0.53896 0.54762 0.55339 0.58385 0.64458 0.78976 0.94733 1.25345 RFO step: Lambda=-2.84346954D-08. 1 2 3 0.00093028 0.00000112 0.00000000 0.00000030 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.55951 2.86145 2.61428 2.86077 2.64245 1.87967 2.38207 2.68825 2.70573 2.61657 2.60566 2.58369 2.26261 2.70495 2.71958 2.67517 2.66472 2.63086 2.05979 2.89983 2.88928 2.09161 2.89960 2.88970 2.08466 2.68510 2.06552 2.06424 2.64125 2.08084 2.08912 2.08464 2.08566 2.08816 2.08496 2.08529 2.08726 2.08444 2.08913 2.08686 2.08485 2.08794 2.80688 2.70450 2.07451 2.13514 1.89853 1.87514 2.14468 2.26253 1.84493 1.93136 2.07119 2.28063 1.80228 2.13219 2.34730 2.19170 2.02845 2.06203 2.17799 2.13195 1.97081 2.06595 2.05886 2.15825 1.89626 1.81948 1.86426 1.98892 1.93227 1.95412 1.90626 1.81379 1.87996 1.98594 1.92177 1.95000 2.11285 2.05720 2.11306 2.10948 2.07452 2.09917 2.30306 2.03066 1.94946 1.91324 1.94031 1.92179 1.88778 1.89389 1.90593 1.91637 1.93701 1.92052 1.89479 1.90224 1.89228 1.93192 1.93987 1.91306 1.90653 1.89184 1.87927 1.93302 1.93388 1.91687 1.89272 1.89340 1.89294 2.01218 2.20644 2.06254 2.12736 1.96243 2.19339 3.17891 3.16452 0.17650 -3.04541 1.33227 -2.82407 -0.75279 0.29968 -2.89104 1.28137 -2.87656 -0.80563 0.00013 3.13847 0.01732 -3.12030 3.11888 -0.01874 -0.02085 -3.11282 -3.11878 0.07243 0.02111 -3.10361 3.11311 -0.01162 -0.00546 3.13154 3.05905 -0.00872 3.09522 0.00362 -0.04147 -3.13308 -3.05118 0.01881 0.03152 3.10151 -2.92718 0.21827 0.28213 -2.85560 -3.08815 0.04094 0.00813 3.13722 -0.00860 3.13741 3.11510 -0.02208 3.10666 -1.09027 1.02435 1.08672 -3.11020 -0.99558 -1.13450 0.95176 3.06638 -3.11752 1.07074 -1.02377 -1.05310 3.13516 1.04065 1.15678 -0.93815 -3.03266 1.00455 -1.11742 3.09046 -1.01311 -3.13508 1.07281 3.06553 0.94356 -1.13174 -1.07485 1.02639 3.11735 0.99651 3.09775 -1.09448 -3.09704 -0.99580 1.09516 -0.00586 3.13126 -3.13455 0.00257 -3.08530 0.12634 0.05257 -3.01898 -3.12108 0.01711 -0.04342 3.09477 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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1.92049 1.89478 1.90220 1.89236 1.93193 1.93986 1.91298 1.90660 1.89181 1.87928 1.93305 1.93382 1.91687 1.89275 1.89342 1.89291 2.01225 2.20636 2.06256 2.12737 1.96243 2.19337 3.17872 3.16458 0.17791 -3.04427 1.33147 -2.82486 -0.75364 0.30097 -2.88990 1.28029 -2.87761 -0.80674 0.00011 3.13842 0.01752 -3.12014 3.11886 -0.01880 -0.02102 -3.11311 -3.11871 0.07238 0.02120 -3.10364 3.11292 -0.01192 -0.00560 3.13144 3.05882 -0.00870 3.09506 0.00360 -0.04168 -3.13314 -3.05084 0.01890 0.03200 3.10174 -2.92662 0.21883 0.28254 -2.85520 -3.08795 0.04110 0.00818 3.13724 -0.00864 3.13738 3.11517 -0.02200 3.10624 -1.09068 1.02396 1.08636 -3.11056 -0.99592 -1.13495 0.95131 3.06595 -3.11757 1.07071 -1.02389 -1.05316 3.13511 1.04052 1.15684 -0.93807 -3.03267 1.00426 -1.11781 3.09010 -1.01341 -3.13548 1.07244 3.06524 0.94317 -1.13210 -1.07557 1.02569 3.11657 0.99587 3.09713 -1.09517 -3.09769 -0.99642 1.09446 -0.00589 3.13122 -3.13455 0.00256 -3.08516 0.12633 0.05271 -3.01898 -3.12110 0.01706 -0.04331 3.09486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.003766 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.895980e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 11 13 10 14 23 43 23 8 9 12 8 11 24 10 11 17 15 16 25 18 19 26 20 21 27 16 28 29 22 30 31 32 33 34 35 36 37 38 39 40 41 42 23 24 1.3544 1.5142 1.3834 1.5139 1.3983 0.9947 1.2605 1.4226 1.4318 1.3846 1.3789 1.3672 1.1973 1.4314 1.4391 1.4156 1.4101 1.3922 1.09 1.5345 1.5289 1.1068 1.5344 1.5292 1.1032 1.4209 1.093 1.0923 1.3977 1.1011 1.1055 1.1031 1.1037 1.105 1.1033 1.1035 1.1045 1.103 1.1055 1.1043 1.1033 1.1049 1.4853 1.4312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 10 23 8 8 9 8 5 5 6 5 5 11 2 2 8 1 1 6 5 5 16 1 1 1 18 18 19 2 2 2 20 20 21 10 10 16 12 12 15 9 9 22 13 13 13 31 31 32 13 13 13 34 34 35 14 14 14 37 37 38 14 14 14 40 40 41 17 17 23 3 3 4 1 2 3 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 13 14 43 9 12 12 11 6 10 10 11 17 17 8 15 15 6 9 9 16 25 25 18 19 26 19 26 26 20 21 27 21 27 27 16 28 28 15 29 29 22 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 24 24 4 22 22 118.8605 122.3347 108.7776 107.4377 122.8811 129.6334 105.7066 110.659 118.6702 130.6703 103.2628 122.1654 134.4903 125.5752 116.2219 118.1457 124.7897 122.1516 112.9192 118.3701 117.964 123.6583 108.6474 104.2484 106.8145 113.9566 110.7108 111.9629 109.2208 103.9225 107.7136 113.7859 110.1091 111.7266 121.0576 117.8691 121.0694 120.8644 118.8614 120.2737 131.9558 116.3481 111.6958 109.6206 111.1714 110.1105 108.1619 108.5122 109.2017 109.7997 110.9828 110.0377 108.5634 108.9901 108.4199 110.6906 111.1461 109.61 109.236 108.3943 107.6742 110.7538 110.8032 109.8287 108.445 108.4838 108.4573 115.2897 126.4196 118.1746 121.8887 112.4388 125.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 7 24 22 1 -1 182.1383 -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 13 13 11 11 11 14 14 10 10 10 43 43 9 9 12 12 8 8 12 12 8 8 9 9 11 11 8 8 5 5 6 6 5 5 17 17 5 5 11 11 2 2 8 8 5 5 25 25 1 1 1 19 19 19 26 26 26 1 1 1 18 18 18 26 26 26 2 2 2 21 21 21 27 27 27 2 2 2 20 20 20 27 27 27 10 10 28 28 9 9 30 30 17 17 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 11 11 13 13 13 10 10 14 14 14 23 23 8 8 8 8 9 9 9 9 12 12 12 12 8 8 11 11 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 6 9 18 19 26 8 15 20 21 27 4 22 6 10 6 10 11 17 11 17 16 25 16 25 5 10 1 9 2 15 2 15 1 6 1 6 22 30 22 30 16 28 16 28 15 29 15 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 12 29 12 29 23 24 23 24 3 4 3 10.113 -174.4891 76.3332 -161.8074 -43.1319 17.1705 -165.6444 73.4171 -164.8147 -46.1593 0.0073 179.8208 0.9925 -178.78 178.6988 -1.0738 -1.1945 -178.3515 -178.6931 4.1499 1.2098 -177.8238 178.3679 -0.6658 -0.3131 179.4238 175.2706 -0.4998 177.3433 0.2072 -2.376 -179.5121 -174.8199 1.0776 1.8059 177.7034 -167.7153 12.5059 16.1651 -163.6137 -176.938 2.3457 0.4656 179.7493 -0.4927 179.7604 178.4818 -1.265 177.9983 -62.4678 58.691 62.2646 -178.2016 -57.0427 -65.0023 54.5316 175.6904 -178.6206 61.349 -58.6577 -60.3381 179.6315 59.6248 66.2784 -53.7521 -173.7588 57.5563 -64.0235 177.0706 -58.0468 -179.6267 61.4674 175.6417 54.0619 -64.8441 -61.5843 58.808 178.611 57.0958 177.4881 -62.7089 -177.4473 -57.0551 62.748 -0.3356 179.4077 -179.5963 0.147 -176.7749 7.2386 3.0118 -172.9747 -178.8246 0.9805 -2.4878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320626 0.000000 5.799468 9.031614 0.000000 5.395684 8.693074 2.271092 0.000000 3.480752 3.627273 5.592536 5.085443 0.000000 2.411302 2.915204 6.860582 6.470438 2.236543 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0 310.1995999999998 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.544774 0.000000 5.416192 9.752725 0.000000 5.655967 8.754887 2.325201 0.000000 3.554211 3.761481 6.143642 4.996713 0.000000 2.411841 3.136163 7.039957 6.546553 2.304120 0.000000 3.068686 8.257366 3.394398 4.798630 5.463600 5.210385 0.000000 3.501247 2.503358 7.253294 6.330099 1.422559 1.378855 5.984787 0.000000 2.445447 4.803095 4.954987 4.222172 1.431809 2.339436 4.071092 2.300978 0.000000 4.876003 1.383416 8.558657 7.431625 2.454876 2.553950 7.393371 1.431396 3.649235 0.000000 1.354434 4.423234 5.712782 5.419820 2.250926 1.367229 3.934282 2.188892 1.439140 3.600131 0.000000 4.883292 4.241427 6.521056 4.946744 1.384631 3.618836 6.450573 2.465683 2.548820 2.862613 3.617033 0.000000 1.514213 5.731236 6.696190 7.142651 4.693703 2.880651 3.868204 4.226177 3.819569 5.414539 2.471272 6.073474 0.000000 5.205576 1.513853 10.023318 9.314073 4.464168 3.005960 8.112065 3.049888 5.160138 2.538880 4.367449 5.276983 5.011383 0.000000 5.909455 2.371948 8.819610 7.374480 2.779070 3.769794 8.146556 2.437528 4.192207 1.410110 4.567655 2.446787 6.647408 3.781836 0.000000 5.909015 3.691272 7.904717 6.252933 2.384811 4.178551 7.734204 2.818735 3.765027 2.464687 4.571684 1.392192 6.920576 4.993189 1.420896 0.000000 3.155131 6.147463 3.657551 2.827747 2.492435 3.732327 3.645533 3.653852 1.415637 4.915165 2.632601 3.072591 4.659794 6.569801 5.211091 4.453367 0.000000 2.476593 5.856355 7.209643 7.762283 5.146674 3.332556 4.112027 4.597002 4.390001 5.662079 3.126400 6.476560 1.534523 5.162210 6.899252 7.241911 5.253979 0.000000 2.402111 7.165243 6.640124 7.458707 5.894151 4.290192 3.750288 5.594213 4.829554 6.825490 3.662851 7.243401 1.528942 6.372668 8.021582 8.197532 5.359056 2.568608 0.000000 5.311674 2.485066 10.123590 9.375052 4.795602 3.382546 8.360197 3.513903 5.394981 3.179710 4.596000 5.619363 5.119821 1.534401 4.311076 5.408803 6.738054 5.674730 6.263692 0.000000 6.527046 2.396682 11.426739 10.750908 5.845263 4.410340 9.358836 4.442571 6.583540 3.713684 5.764624 6.550654 6.133843 1.529164 4.746497 6.082120 7.995443 6.036347 7.472208 2.566201 0.000000 3.345976 7.364816 2.397309 2.445171 3.833779 4.665911 2.627860 4.867226 2.569669 6.199998 3.371166 4.444906 4.787902 7.634992 6.579667 5.829593 1.397688 5.348696 5.149136 7.788451 9.041378 0.000000 4.793502 8.582357 1.398323 1.260537 4.888998 6.053174 3.564749 6.089288 3.821968 7.335103 4.798965 5.168789 6.221452 8.969971 7.506245 6.547255 2.435879 6.798804 6.430868 9.068582 10.394917 1.485338 0.000000 2.893633 7.737729 2.695559 3.689021 4.596281 4.775198 1.197322 5.330514 3.198348 6.735338 3.428358 5.464610 4.085158 7.770067 7.346897 6.799137 2.525255 4.514603 4.221644 7.975922 9.104201 1.431162 2.502370 0.000000 5.257079 5.330494 5.876060 4.093515 2.126195 4.427347 6.336958 3.430916 2.812570 3.951243 4.128651 1.089995 6.590421 6.338508 3.456881 2.192802 2.796081 7.020754 7.631614 6.632006 7.628801 4.059073 4.501089 5.255547 0.000000 2.118383 5.070959 7.487900 7.680224 4.639433 2.555592 4.885178 3.910905 4.040111 4.929654 2.624147 6.012208 1.106831 4.184367 6.239085 6.690733 5.080732 2.186586 2.197404 4.130026 5.307545 5.446433 6.877914 4.954920 6.664448 0.000000 4.339280 2.127188 9.315262 8.815787 4.149570 2.308804 7.182392 2.754404 4.596218 2.733892 3.623215 5.165542 4.047294 1.103154 4.112497 5.141903 6.006825 4.074929 5.461271 2.176062 2.191848 6.950983 8.349026 6.937169 6.168309 3.311994 0.000000 6.921295 2.547568 9.888267 8.378980 3.872088 4.682874 9.216608 3.421439 5.283052 2.150364 5.594361 3.439156 7.556978 4.037002 1.093024 2.194688 6.295222 7.752324 8.955146 4.589607 4.706488 7.666435 8.564396 8.433471 4.372466 7.069392 4.582217 0.000000 6.925201 4.556410 8.399080 6.555120 3.372466 5.268825 8.564583 3.911069 4.677367 3.451535 5.604188 2.144653 7.987295 5.939467 2.185660 1.092348 5.157415 8.296261 9.240083 6.333442 6.925883 6.497644 7.025070 7.574369 2.524145 7.775711 6.166300 2.535677 0.000000 4.201093 6.442069 3.843983 2.317501 2.686675 4.440667 4.601756 4.047274 2.144805 5.114267 3.529342 2.743721 5.700606 7.062614 5.115470 4.113009 1.101132 6.306137 6.407662 7.194007 8.487166 2.074589 2.460935 3.428981 2.128149 6.032215 6.634637 6.153575 4.624014 0.000000 3.441020 6.343016 8.190213 8.836370 6.127567 4.136351 4.975471 5.428701 5.446051 6.360062 4.123005 7.463385 2.171684 5.439382 7.664832 8.139411 6.342125 1.105512 2.840047 5.931662 6.102559 6.410969 7.848171 5.505609 8.063087 2.553833 4.372111 8.442530 9.206096 7.394109 0.000000 2.755816 4.994118 7.489139 7.767432 4.589613 2.789904 4.637712 3.912668 4.091811 4.844701 2.900553 5.859694 2.189617 4.423174 6.067013 6.492314 5.120445 1.103143 3.522114 5.176753 5.247104 5.450239 6.917697 4.836780 6.492396 2.509338 3.324688 6.870017 7.536494 6.094437 1.788673 0.000000 2.708938 6.664426 6.616480 7.417084 5.465019 4.009964 3.381732 5.166482 4.533565 6.321669 3.494824 6.733476 2.176584 6.121318 7.451703 7.623923 5.142744 1.103682 2.806445 6.679110 7.011269 4.991577 6.367261 3.971862 7.133136 3.098531 5.032031 8.355608 8.633738 6.217206 1.793062 1.798864 0.000000 3.386090 7.622090 7.664143 8.557402 6.795539 4.975955 4.651248 6.333681 5.821252 7.461369 4.561714 8.167042 2.168704 6.653100 8.734207 9.038096 6.431579 2.826085 1.105007 6.539132 7.587018 6.233094 7.513302 5.246992 8.622893 2.577869 5.740843 9.608589 10.102692 7.484627 2.649382 3.838239 3.158105 0.000000 2.653340 7.333567 6.560622 7.267964 5.930102 4.491609 4.107850 5.707857 4.872608 6.936255 3.828211 7.233401 2.182446 6.567061 8.077688 8.202607 5.320144 3.522023 1.103311 6.211556 7.762189 5.136260 6.316475 4.388636 7.584714 2.516066 5.777680 9.016273 9.219985 6.289394 3.841677 4.355688 3.817365 1.792927 0.000000 2.615919 7.839972 5.949403 7.056776 6.154451 4.827329 2.903256 6.059854 4.935002 7.375068 3.963406 7.452918 2.170606 7.176480 8.491039 8.520334 5.216344 2.823570 1.103489 7.181791 8.292602 4.739029 5.931347 3.600281 7.709686 3.103419 6.216561 9.474302 9.526435 6.285070 3.210367 3.822458 2.611261 1.797861 1.790080 0.000000 6.302264 2.719807 10.892286 9.963489 5.356047 4.297066 9.333325 4.154250 6.129822 3.511987 5.500199 5.963489 6.197935 2.184489 4.366376 5.534015 7.433318 6.769161 7.313300 1.104533 2.820283 8.565256 9.771916 8.873692 6.983870 5.209145 3.095719 4.415821 6.334089 7.761616 7.028550 6.235317 7.762492 7.595802 7.191225 8.234867 0.000000 4.588135 2.778806 9.194961 8.419617 4.080218 2.819636 7.617256 2.966593 4.579484 2.966336 3.860126 4.957689 4.611505 2.189112 4.072551 4.942771 5.856488 5.394460 5.691891 1.103038 3.520373 6.898487 8.132602 7.157037 5.899576 3.676971 2.494788 4.558734 5.898515 6.295330 5.801804 4.996312 6.329297 6.111827 5.518956 6.572083 1.799855 0.000000 5.489398 3.446673 10.556226 10.006646 5.622229 3.899160 8.547581 4.341642 6.018950 4.190774 5.025165 6.567788 5.010491 2.171445 5.388248 6.460077 7.346736 5.582664 6.003661 1.105518 2.830503 8.271301 9.597087 8.296655 7.551258 3.936036 2.541717 5.677033 7.410073 7.906378 5.650775 5.229271 6.648224 6.106027 5.952943 7.004244 1.792428 1.783062 0.000000 7.377243 2.646002 12.142411 11.300189 6.339093 5.164579 10.258308 4.986452 7.224269 4.020206 6.531016 6.874909 7.074022 2.180514 4.816479 6.217787 8.618036 7.080916 8.389288 2.812600 1.104318 9.746378 11.044197 9.924349 7.964889 6.200112 3.107170 4.551995 6.950219 9.004026 7.174025 6.296308 8.056772 8.528071 8.589088 9.237361 2.615822 3.824404 3.174651 0.000000 6.754244 2.622091 11.500256 10.851899 5.957111 4.644721 9.395428 4.611457 6.715738 3.860413 5.958499 6.602531 6.393184 2.180336 4.798964 6.105343 8.105001 6.046561 7.803352 3.518410 1.103255 9.132210 10.484520 9.168378 7.660607 5.708986 2.527883 4.724985 6.910550 8.597524 6.123111 5.139895 6.933460 7.929011 8.217464 8.526800 3.819704 4.352591 3.842121 1.790990 0.000000 6.700352 3.381970 11.843015 11.340542 6.564317 4.839456 9.546895 5.142138 7.130878 4.620857 6.138118 7.402464 6.065522 2.169183 5.753705 7.050211 8.544341 5.949248 7.285823 2.842183 1.104890 9.489769 10.891304 9.411221 8.464251 5.187230 2.549870 5.776724 7.938035 9.130503 5.822945 5.287826 6.979386 7.243227 7.599023 8.165242 3.202900 3.843483 2.659009 1.792753 1.791592 0.000000 6.372133 10.529603 0.994680 2.387874 6.846211 7.913442 4.365023 8.032772 5.748754 9.291179 6.607749 7.071852 7.672323 10.871363 9.443218 8.432199 4.385895 8.201970 7.592389 10.945334 12.288367 3.252806 1.959626 3.687956 6.317560 8.440589 10.203100 10.491109 8.825079 4.363872 9.184847 8.462951 7.604437 8.614279 7.461298 6.900382 11.670039 9.993745 11.412414 12.968856 12.362974 12.739104 0.000000 0.3434087 0.1510606 0.1101993 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 14120 LenP2D= 43834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1122.35984464764 -1122.42385467129 -0.064010023647 -1122.30621313095 0.117641540340 -1122.41730867736 -0.111095546412 -1122.73572923243 -0.318420555067 -1122.64412385572 0.091605376704 -1122.80988671819 -0.165762862463 -1122.84255822335 -0.032671505160 -1122.84541160789 -0.002853384538 -1122.84555710082 -0.000145492939 -1122.84557349130 -0.000016390475 -1122.84557737909 -0.000003887789 -1122.84556444313 0.000012935959 -1122.84556779724 -0.000003354114 -1122.84556562287 0.000002174376 -1122.84556844592 -0.000002823052 -1122.84556855806 -0.000000112143 -1122.84556856360 -0.000000005533 -1122.84556856442 -0.000000000822 -1122.84556856448 -0.000000000058 -1122.84556856444 0.000000000035 -1122.84556856 21 1.119460568674e+03 -6.727175050376e+03 2.431692361314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 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. -2.25591390e-01 6.91288512e-01 -2.40574633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025050357 0.000122874 -0.007177429 0.004770887 0.007135647 -0.031053101 -0.004872989 0.000883626 0.028395133 -0.016029665 0.005021759 -0.043310639 -0.005002746 0.029069626 -0.004691097 0.007780168 -0.037654760 0.002421264 0.024418382 -0.007212090 0.072082616 0.019364288 0.030752664 -0.001606144 0.007582685 0.002350608 0.006651084 -0.011367866 -0.033709695 -0.009039777 0.009416883 -0.009408470 0.003367877 -0.027999667 -0.013836782 -0.000983943 0.020767329 -0.031827251 0.001821181 0.023504232 -0.015847872 0.044587884 -0.012524099 0.050151865 -0.003535220 0.046367243 0.005936012 0.001677530 -0.028601192 0.002342748 -0.007558342 0.000627499 0.003597501 0.007588957 -0.011508602 0.004126208 -0.004045187 -0.000678406 -0.009374454 -0.000278256 0.006130199 0.004903903 -0.002762977 -0.003756621 -0.001641797 -0.006114817 0.019762615 -0.005150274 0.020949441 -0.022865314 0.006792063 -0.064847228 -0.007714393 -0.002661951 0.000186683 0.005211788 0.007220061 -0.000790724 -0.007855312 0.004389840 -0.000621050 0.007268446 0.000776378 -0.000187775 -0.002582878 0.005592168 -0.000432026 -0.012397066 0.004013533 -0.005271152 0.003662569 -0.005200779 0.000062762 0.004838563 0.004415088 0.001963212 -0.006197939 -0.002692178 0.001504520 0.004484574 -0.003575769 0.001347116 0.000433013 0.000598096 -0.006692644 -0.005358861 -0.002501970 0.003956055 0.005619005 -0.001278243 -0.003602193 -0.006522472 -0.001070699 -0.001543308 0.003148369 -0.000167201 0.006739955 0.003988377 -0.004132236 -0.003274040 -0.000758679 0.007324463 0.000167149 0.001566019 -0.001044510 0.006284736 -0.011068009 0.002472249 -0.002336086 0.072082616 0.016269504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.91180336637 -1122.91181256768 -0.000009201309 -1122.91181245161 0.000000116072 -1122.91181261371 -0.000000162101 -1122.91181264281 -0.000000029108 -1122.91181265079 -0.000000007972 -1122.91181265177 -0.000000000980 -1122.91181265181 -0.000000000043 -1122.91181265180 0.000000000012 -1122.91181265 9 1.117589001680e+03 -6.664318934043e+03 2.401510814321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.808062 -18.807264 -18.804904 -18.759957 -14.108387 -14.014902 -13.997734 -10.037099 -10.010668 -10.000604 -9.998909 -9.970312 -9.968892 -9.968065 -9.966153 -9.951553 -9.950061 -9.939628 -9.936650 -9.932697 -9.896022 -9.895944 -9.889865 -9.886166 -1.012848 -1.002865 -0.982189 -0.966629 -0.930582 -0.861753 -0.819526 -0.787927 -0.756426 -0.732267 -0.730304 -0.703331 -0.693945 -0.641641 -0.632814 -0.627203 -0.607437 -0.594257 -0.575635 -0.558255 -0.545478 -0.530973 -0.509070 -0.490086 -0.479492 -0.477186 -0.470520 -0.449233 -0.441389 -0.423278 -0.417623 -0.413948 -0.408987 -0.400497 -0.397754 -0.393439 -0.390328 -0.375265 -0.369355 -0.356646 -0.353940 -0.351416 -0.348589 -0.342336 -0.341545 -0.336391 -0.327001 -0.323746 -0.320633 -0.315507 -0.314409 -0.300394 -0.293241 -0.290206 -0.288807 -0.279990 -0.273582 -0.269860 -0.250221 -0.249125 -0.231665 -0.205856 -0.193809 -0.114000 -0.071072 -0.047859 -0.025554 -0.004623 0.027485 0.035062 0.040546 0.046308 0.063175 0.069687 0.078812 0.087475 0.090787 0.099386 0.103924 0.105902 0.109764 0.114327 0.117717 0.119853 0.127136 0.137492 0.143443 0.151075 0.153083 0.153339 0.156737 0.163149 0.166642 0.173463 0.175352 0.180557 0.182338 0.186980 0.189736 0.194124 0.199141 0.204735 0.211664 0.217371 0.221652 0.226523 0.228735 0.244206 0.248298 0.250350 0.257469 0.257629 0.264621 0.270487 0.273518 0.278019 0.287195 0.287760 0.293242 0.295312 0.306755 0.309972 0.312114 0.320120 0.323245 0.326787 0.333602 0.340515 0.344612 0.346232 0.351366 0.356025 0.359501 0.364010 0.366007 0.370557 0.377294 0.378025 0.387254 0.397385 0.402660 0.409399 0.415651 0.433752 0.436260 0.440427 0.447055 0.448571 0.472106 0.479631 0.487139 0.500462 0.503601 0.512424 0.515518 0.528603 0.532039 0.547392 0.554826 0.566028 0.577518 0.590304 0.600883 0.611018 0.631180 0.635036 0.654469 0.665541 0.673436 0.678608 0.689364 0.712514 0.755607 0.774108 0.779707 0.787722 0.803670 0.813183 0.822351 0.833365 0.838614 0.853433 0.863223 0.867315 0.892283 0.903278 0.908797 0.913946 0.933850 0.936471 0.958265 0.963167 0.975097 0.988625 0.995079 1.007166 1.023218 1.043177 1.050402 1.057972 1.065547 1.075359 1.083666 1.086163 1.104284 1.111575 1.114347 1.122766 1.131630 1.148598 1.151315 1.156986 1.176599 1.178894 1.197351 1.219956 1.247882 1.270202 1.276517 1.307791 1.321602 1.370688 1.382439 1.410269 1.461459 1.572652 1.602523 1.727317 1.814774 1.832544 22.263258 22.364632 22.465790 22.478677 22.487385 22.493089 22.569367 22.577687 22.620060 22.622054 22.628905 22.633593 22.639761 22.649816 22.679419 22.711764 22.752328 31.451107 31.519798 31.589320 41.466094 41.545143 41.564698 41.568980 29.114945 29.115995 29.115863 29.117444 22.044411 22.045012 22.047802 15.956800 15.953606 15.954203 15.955884 15.955384 15.953868 15.960814 15.960407 15.954613 15.953318 15.955218 15.947840 15.954381 15.955936 15.956127 15.955951 15.955783 2.501064 2.293381 2.453559 2.142014 2.835085 2.010657 2.181970 1.669612 1.703317 1.617314 1.588582 1.758932 1.759513 1.623814 1.407663 1.378604 1.722599 1.690598 1.790753 1.722088 1.613251 1.603651 1.564309 1.549411 1.544439 1.462101 1.464402 1.224439 1.450706 1.661116 1.274164 1.782305 1.455297 1.301975 1.511599 1.583404 1.298151 1.453760 1.394577 1.145693 1.277076 1.279466 1.240185 1.318730 1.160047 2.321721 1.436933 1.476531 1.342430 1.299492 1.301067 1.527483 1.891515 1.559099 1.905894 1.611597 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13234 0.85929 0.94750 0.90902 1.20114 0.98353 1.24755 0.36645 0.15806 0.43304 1.13234 0.85933 0.94402 0.91587 1.07644 1.07515 1.27419 0.28340 0.26658 0.45138 1.13237 0.85936 0.95558 0.89038 0.99093 1.20661 1.24584 0.21337 0.43498 0.48204 1.13253 0.85918 0.97335 0.85954 1.28763 1.04289 1.04659 0.46269 0.26773 0.34308 1.15926 0.83091 0.83632 0.73484 0.99163 1.01383 1.07031 0.13532 0.11549 0.38208 1.15969 0.83028 0.87320 0.78537 1.01050 0.98612 0.94840 0.08039 0.10647 0.33288 1.16041 0.82964 0.94866 0.77214 0.82253 0.98416 0.90391 0.22551 0.18892 0.21828 1.17432 0.81403 0.76760 0.29429 0.85236 0.86378 0.86255 -0.02943 0.07850 0.21546 1.17418 0.81403 0.74441 0.32630 0.87947 0.82242 0.92640 -0.14286 -0.06900 0.21483 1.17438 0.81399 0.77147 0.29329 0.80212 0.93340 0.81862 0.03875 -0.09960 0.16278 1.17434 0.81389 0.77600 0.30996 0.87703 0.84422 0.82703 0.12649 0.01934 0.18332 1.17429 0.81425 0.75710 0.47435 0.97796 0.80639 0.83122 0.09807 0.06481 0.21746 1.17454 0.81402 0.75411 0.54113 0.88118 0.74177 0.88884 0.08851 0.01710 0.05717 1.17452 0.81403 0.75284 0.54669 0.93587 0.66489 0.91877 0.04900 0.04833 0.06849 1.17433 0.81411 0.74968 0.55852 0.93620 0.90114 0.79145 0.08435 0.08688 0.23145 1.17435 0.81417 0.75088 0.53428 0.89930 0.94187 0.78722 -0.05808 0.12749 0.23433 1.17436 0.81380 0.75136 0.61584 0.91425 0.91769 0.77900 0.00189 0.15295 0.18833 1.17422 0.81432 0.72615 0.69094 0.93942 0.93002 0.85202 0.24133 0.21739 0.11296 1.17421 0.81430 0.72486 0.70662 0.92206 0.87357 0.92772 0.19486 0.14007 0.21935 1.17423 0.81433 0.72754 0.68249 0.93453 0.91491 0.86853 0.23461 0.20721 0.13073 1.17423 0.81430 0.72532 0.69812 0.87753 0.92586 0.91580 0.14654 0.20924 0.20857 1.17421 0.81406 0.74117 0.43524 0.90097 0.87157 0.87518 -0.06312 -0.00963 0.15117 1.17462 0.81385 0.80160 0.24442 0.85067 0.81575 0.77802 0.12721 0.12341 0.16776 1.17457 0.81358 0.78217 0.32833 0.79039 0.89848 0.83822 0.21615 0.14559 0.18359 0.51194 0.23586 0.51536 0.26065 0.51249 0.23362 0.50928 0.22401 0.51194 0.24937 0.50651 0.24104 0.50785 0.27936 0.50961 0.24848 0.50596 0.24434 0.50802 0.28946 0.50933 0.26330 0.50490 0.23170 0.50786 0.27003 0.50982 0.24509 0.50774 0.27681 0.50832 0.26860 0.50899 0.25623 0.50779 0.28432 0.47332 0.14413 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 37 38 39 40 41 42 43 O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237930 -0.278697 -0.411449 -0.275213 -0.269971 -0.113307 -0.054176 0.106545 0.309812 0.290794 0.048367 -0.215897 0.041616 0.026576 -0.328120 -0.205807 -0.309493 -0.698777 -0.697617 -0.689105 -0.695509 0.109178 0.102698 -0.171073 0.252201 0.223994 0.253890 0.266712 0.238694 0.252447 0.212784 0.241914 0.249695 0.202514 0.227365 0.263401 0.222104 0.245091 0.215450 0.223079 0.234787 0.207882 0.382548 0.00000 2.16109176e+00 5.58997745e-01 -2.97370189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4929 1.4208 -0.7558 5.7239 -140.9824 -130.4284 -144.4347 -11.0368 3.9922 0.1799 -2.3672 8.1868 -5.8196 -11.0368 3.9922 0.1799 -22.1159 63.6210 3.8071 56.9782 26.7884 -29.1100 8.9203 4.0093 -6.4102 -34.6779 -7103.2953 -3209.8542 -821.2604 -522.1242 -82.4287 -276.1373 358.8087 -295.0480 459.6852 -2121.8246 -1538.0021 -749.2432 244.6587 -110.7806 -92.6998 0 -1122.9118127 6.189E-9 1.72E-5 -1.7599477,6.08666,-4.3267123,-8.2055798,2.9680721,0.1337187 C01 [X(C17H19N3O4)] 2.1610918 0.5589977 -0.2973702 @ -0.000013199 -0.000009341 -0.000028892 -0.000002368 -0.000007077 0.000017839 0.000005560 0.000000324 -0.000001189 -0.000000794 0.000008612 -0.000005204 0.000054817 0.000001226 0.000004230 0.000053962 0.000023384 -0.000009463 0.000004719 0.000003187 -0.000006154 -0.000065326 -0.000021803 0.000005337 0.000015760 -0.000089952 0.000012013 0.000025027 0.000041287 -0.000009356 -0.000051834 0.000052087 0.000002419 0.000009884 0.000039517 -0.000001013 0.000018397 -0.000023801 0.000024799 -0.000001399 -0.000003332 -0.000006266 0.000005018 -0.000030552 0.000006119 -0.000020227 -0.000010151 -0.000000569 -0.000031950 0.000023727 -0.000003916 0.000004343 0.000006363 0.000004522 -0.000000924 0.000008330 -0.000008540 -0.000002416 0.000004959 -0.000012583 0.000006922 0.000002846 -0.000000157 0.000020977 0.000010314 0.000008533 -0.000011385 -0.000022537 0.000003655 -0.000009870 -0.000010933 0.000002922 -0.000002854 -0.000007276 -0.000002693 -0.000001990 0.000006383 -0.000005704 -0.000003498 0.000001891 0.000001370 -0.000004681 0.000006304 -0.000001714 -0.000001971 0.000002346 0.000001963 -0.000003099 -0.000007589 0.000001088 -0.000001716 -0.000001696 -0.000001220 0.000002339 -0.000002075 -0.000003497 0.000000197 -0.000003133 -0.000000783 0.000000542 0.000001001 0.000000854 0.000004899 -0.000002111 -0.000000691 0.000000682 -0.000001798 0.000002119 -0.000000081 -0.000000677 0.000000252 -0.000002532 0.000001827 0.000002867 0.000003436 0.000005376 0.000004386 0.000001627 0.000000620 -0.000000333 -0.000003375 0.000002310 -0.000000145 -0.000001890 0.000002871 0.000003360 0.000000270 -0.000001264 -0.000000565 310.1995999999998 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000131652 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1995999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9798.inp" -scrdir="/scratch/" chk=000131652-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 000131652 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000160 0.000045 0.088625 0.026393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.3072852788 278 652 278 87 87 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 43 43 43 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 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.544773 0.000000 5.416192 9.752725 0.000000 5.655968 8.754887 2.325201 0.000000 3.554211 3.761481 6.143641 4.996713 0.000000 2.411841 3.136163 7.039957 6.546554 2.304121 0.000000 3.068687 8.257366 3.394398 4.798630 5.463600 5.210385 0.000000 3.501247 2.503358 7.253294 6.330100 1.422560 1.378855 5.984787 0.000000 2.445447 4.803094 4.954986 4.222173 1.431809 2.339436 4.071093 2.300978 0.000000 4.876003 1.383417 8.558657 7.431625 2.454876 2.553950 7.393371 1.431396 3.649235 0.000000 1.354433 4.423235 5.712781 5.419820 2.250926 1.367229 3.934283 2.188893 1.439140 3.600131 0.000000 4.883291 4.241427 6.521056 4.946745 1.384630 3.618836 6.450573 2.465682 2.548819 2.862612 3.617034 0.000000 1.514213 5.731236 6.696189 7.142651 4.693703 2.880651 3.868204 4.226178 3.819569 5.414540 2.471271 6.073474 0.000000 5.205576 1.513852 10.023318 9.314073 4.464168 3.005960 8.112066 3.049888 5.160138 2.538880 4.367449 5.276983 5.011384 0.000000 5.909454 2.371948 8.819610 7.374480 2.779070 3.769794 8.146556 2.437528 4.192206 1.410109 4.567655 2.446786 6.647408 3.781835 0.000000 5.909016 3.691272 7.904717 6.252934 2.384811 4.178552 7.734205 2.818735 3.765027 2.464687 4.571685 1.392192 6.920576 4.993189 1.420896 0.000000 3.155131 6.147463 3.657551 2.827747 2.492434 3.732327 3.645533 3.653852 1.415637 4.915165 2.632601 3.072591 4.659794 6.569801 5.211091 4.453368 0.000000 2.476592 5.856354 7.209642 7.762283 5.146674 3.332556 4.112027 4.597002 4.390000 5.662079 3.126400 6.476559 1.534524 5.162210 6.899252 7.241911 5.253978 0.000000 2.402111 7.165244 6.640124 7.458707 5.894151 4.290193 3.750288 5.594214 4.829555 6.825491 3.662851 7.243401 1.528942 6.372668 8.021582 8.197532 5.359057 2.568608 0.000000 5.311674 2.485065 10.123590 9.375053 4.795603 3.382546 8.360198 3.513903 5.394981 3.179711 4.596001 5.619362 5.119822 1.534401 4.311076 5.408803 6.738055 5.674731 6.263693 0.000000 6.527046 2.396682 11.426739 10.750909 5.845264 4.410341 9.358837 4.442571 6.583541 3.713684 5.764624 6.550653 6.133844 1.529164 4.746496 6.082120 7.995443 6.036348 7.472208 2.566202 0.000000 3.345976 7.364817 2.397309 2.445171 3.833779 4.665912 2.627860 4.867226 2.569669 6.199998 3.371166 4.444907 4.787901 7.634992 6.579667 5.829594 1.397688 5.348695 5.149136 7.788451 9.041379 0.000000 4.793502 8.582358 1.398322 1.260537 4.888998 6.053174 3.564749 6.089288 3.821968 7.335103 4.798965 5.168789 6.221452 8.969972 7.506245 6.547256 2.435879 6.798804 6.430868 9.068583 10.394917 1.485338 0.000000 2.893633 7.737729 2.695559 3.689021 4.596281 4.775198 1.197322 5.330514 3.198348 6.735338 3.428357 5.464610 4.085158 7.770067 7.346896 6.799137 2.525255 4.514603 4.221644 7.975922 9.104201 1.431162 2.502370 0.000000 5.257079 5.330495 5.876059 4.093515 2.126195 4.427347 6.336958 3.430917 2.812570 3.951244 4.128651 1.089996 6.590421 6.338509 3.456882 2.192803 2.796081 7.020754 7.631614 6.632007 7.628802 4.059073 4.501088 5.255546 0.000000 2.118383 5.070959 7.487900 7.680224 4.639434 2.555593 4.885178 3.910906 4.040112 4.929655 2.624147 6.012208 1.106831 4.184367 6.239085 6.690733 5.080732 2.186586 2.197404 4.130026 5.307546 5.446433 6.877914 4.954920 6.664449 0.000000 4.339279 2.127188 9.315262 8.815788 4.149570 2.308803 7.182393 2.754404 4.596218 2.733893 3.623215 5.165542 4.047295 1.103153 4.112496 5.141903 6.006825 4.074929 5.461272 2.176062 2.191848 6.950983 8.349026 6.937169 6.168310 3.311995 0.000000 6.921295 2.547568 9.888267 8.378980 3.872088 4.682874 9.216608 3.421438 5.283052 2.150364 5.594362 3.439156 7.556978 4.037001 1.093024 2.194688 6.295222 7.752324 8.955147 4.589607 4.706488 7.666435 8.564397 8.433471 4.372466 7.069393 4.582217 0.000000 6.925200 4.556410 8.399080 6.555120 3.372465 5.268824 8.564582 3.911069 4.677366 3.451535 5.604188 2.144653 7.987294 5.939467 2.185660 1.092347 5.157414 8.296260 9.240083 6.333442 6.925883 6.497644 7.025070 7.574368 2.524145 7.775711 6.166300 2.535678 0.000000 4.201093 6.442069 3.843983 2.317502 2.686674 4.440666 4.601756 4.047274 2.144805 5.114267 3.529342 2.743721 5.700606 7.062614 5.115470 4.113009 1.101131 6.306136 6.407662 7.194007 8.487166 2.074590 2.460935 3.428980 2.128148 6.032215 6.634637 6.153575 4.624014 0.000000 3.441019 6.343016 8.190212 8.836370 6.127567 4.136351 4.975470 5.428701 5.446051 6.360061 4.123004 7.463384 2.171684 5.439382 7.664831 8.139411 6.342125 1.105512 2.840047 5.931662 6.102559 6.410969 7.848170 5.505608 8.063086 2.553833 4.372111 8.442529 9.206095 7.394108 0.000000 2.755815 4.994118 7.489139 7.767433 4.589614 2.789904 4.637712 3.912668 4.091811 4.844701 2.900553 5.859693 2.189618 4.423174 6.067013 6.492314 5.120445 1.103143 3.522114 5.176753 5.247104 5.450239 6.917697 4.836780 6.492396 2.509338 3.324688 6.870017 7.536493 6.094436 1.788673 0.000000 2.708938 6.664426 6.616480 7.417084 5.465019 4.009965 3.381733 5.166482 4.533565 6.321669 3.494825 6.733476 2.176584 6.121318 7.451703 7.623923 5.142745 1.103682 2.806445 6.679110 7.011269 4.991578 6.367261 3.971862 7.133136 3.098531 5.032031 8.355608 8.633738 6.217206 1.793061 1.798864 0.000000 3.386090 7.622090 7.664143 8.557403 6.795540 4.975955 4.651248 6.333682 5.821252 7.461370 4.561713 8.167042 2.168704 6.653101 8.734207 9.038096 6.431580 2.826086 1.105007 6.539132 7.587019 6.233094 7.513302 5.246992 8.622893 2.577869 5.740844 9.608590 10.102692 7.484627 2.649382 3.838239 3.158106 0.000000 2.653341 7.333567 6.560622 7.267965 5.930102 4.491609 4.107851 5.707858 4.872609 6.936255 3.828210 7.233401 2.182446 6.567061 8.077688 8.202607 5.320145 3.522023 1.103312 6.211556 7.762190 5.136260 6.316475 4.388636 7.584714 2.516065 5.777680 9.016273 9.219985 6.289394 3.841676 4.355688 3.817365 1.792927 0.000000 2.615919 7.839972 5.949403 7.056776 6.154452 4.827329 2.903256 6.059855 4.935003 7.375068 3.963405 7.452918 2.170605 7.176480 8.491039 8.520335 5.216344 2.823570 1.103489 7.181791 8.292602 4.739029 5.931347 3.600282 7.709686 3.103419 6.216561 9.474302 9.526435 6.285070 3.210367 3.822458 2.611262 1.797861 1.790080 0.000000 6.302264 2.719806 10.892285 9.963489 5.356046 4.297065 9.333325 4.154250 6.129821 3.511987 5.500199 5.963489 6.197935 2.184489 4.366376 5.534014 7.433317 6.769161 7.313300 1.104533 2.820283 8.565256 9.771916 8.873692 6.983870 5.209145 3.095719 4.415821 6.334088 7.761615 7.028549 6.235316 7.762492 7.595802 7.191225 8.234867 0.000000 4.588134 2.778806 9.194961 8.419617 4.080219 2.819636 7.617257 2.966593 4.579484 2.966337 3.860126 4.957689 4.611505 2.189112 4.072551 4.942771 5.856488 5.394460 5.691892 1.103038 3.520373 6.898488 8.132603 7.157037 5.899576 3.676972 2.494788 4.558734 5.898515 6.295329 5.801803 4.996312 6.329298 6.111827 5.518956 6.572083 1.799855 0.000000 5.489397 3.446672 10.556226 10.006647 5.622229 3.899160 8.547581 4.341642 6.018950 4.190775 5.025165 6.567787 5.010491 2.171445 5.388248 6.460077 7.346736 5.582664 6.003662 1.105518 2.830503 8.271301 9.597087 8.296655 7.551259 3.936036 2.541717 5.677033 7.410072 7.906378 5.650775 5.229271 6.648224 6.106027 5.952942 7.004244 1.792428 1.783061 0.000000 7.377243 2.646002 12.142411 11.300190 6.339094 5.164579 10.258309 4.986452 7.224269 4.020206 6.531017 6.874909 7.074023 2.180513 4.816479 6.217788 8.618036 7.080916 8.389288 2.812600 1.104318 9.746378 11.044197 9.924349 7.964890 6.200113 3.107170 4.551995 6.950219 9.004026 7.174025 6.296308 8.056772 8.528071 8.589088 9.237361 2.615822 3.824404 3.174650 0.000000 6.754243 2.622091 11.500255 10.851899 5.957111 4.644720 9.395428 4.611456 6.715738 3.860413 5.958499 6.602530 6.393184 2.180335 4.798964 6.105343 8.105001 6.046561 7.803352 3.518410 1.103254 9.132210 10.484520 9.168377 7.660607 5.708985 2.527882 4.724985 6.910550 8.597524 6.123111 5.139895 6.933459 7.929010 8.217463 8.526799 3.819703 4.352591 3.842120 1.790990 0.000000 6.700351 3.381970 11.843014 11.340542 6.564317 4.839456 9.546895 5.142138 7.130878 4.620857 6.138118 7.402464 6.065522 2.169183 5.753704 7.050211 8.544341 5.949248 7.285824 2.842184 1.104890 9.489768 10.891303 9.411221 8.464251 5.187230 2.549870 5.776724 7.938035 9.130503 5.822945 5.287825 6.979385 7.243227 7.599023 8.165241 3.202900 3.843483 2.659009 1.792753 1.791592 0.000000 6.372134 10.529603 0.994680 2.387874 6.846211 7.913443 4.365022 8.032772 5.748755 9.291179 6.607750 7.071853 7.672323 10.871363 9.443218 8.432200 4.385895 8.201969 7.592389 10.945335 12.288367 3.252806 1.959626 3.687956 6.317560 8.440590 10.203100 10.491109 8.825079 4.363873 9.184847 8.462951 7.604438 8.614279 7.461299 6.900382 11.670039 9.993745 11.412414 12.968856 12.362974 12.739104 0.000000 C17H19N3O4 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 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:20,21,18,19,16,15,12,17,24,14,13,22,9,10,8,11,23,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,22.1/rA:43OOOO1NN2N1C3C3C3C3C3CCC3C3C3CCCCC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s2s8;s1s6s9;s5;s1;s2;s10;s12s15;s9;s13;s13;s14;s14;s17;s3s4s22;s7s22;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3434087 0.1510606 0.1101993 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= 16653 NPrTT= 85639 LenC2= 14120 LenP2D= 43834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1122.43315480437 -1122.57561395241 -0.142459148039 -1122.66974501646 -0.094131064047 -1121.84031354138 0.829431475076 -1122.85074624010 -1.010432698713 -1122.90460949770 -0.053863257599 -1122.91132159350 -0.006712095799 -1122.91183783115 -0.000516237651 -1122.91188659921 -0.000048768065 -1122.91190384815 -0.000017248935 -1122.91176553744 0.000138310710 -1122.91176745554 -0.000001918100 -1122.91176454476 0.000002910778 -1122.91176884084 -0.000004296077 -1122.91176902398 -0.000000183144 -1122.91176903132 -0.000000007336 -1122.91176903196 -0.000000000640 -1122.91176903190 0.000000000062 -1122.91176903201 -0.000000000111 -1122.91176903 19 1.117589244933e+03 -6.664319477964e+03 2.401511178720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254284 IEndB= 254284 NGot= 402653184 MDV= 402493103 LenX= 402493103 LenY= 402415378 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652472 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= 730000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.60D+03 3.34D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 3.59D+02 3.38D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.53D+00 2.02D-01. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.89D-03 5.82D-03. 87 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.89D-07 4.56D-05. 18 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.66D-11 7.67D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 4.05D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.082 -20.359 280.232 -3.873 -2.936 122.913 791.104 -88.184 595.000 -8.920 -20.004 195.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6952.300S 2017-07-16T07:31:50.000+02:00 -18.80805 -18.80726 -18.80489 -18.75996 -14.10838 -14.01488 -13.99773 -10.03710 -10.01065 -10.00060 -9.99891 -9.97031 -9.96888 -9.96807 -9.96615 -9.95156 -9.95006 -9.93963 -9.93665 -9.93270 -9.89603 -9.89594 -9.88987 -9.88617 -1.01285 -1.00286 -0.98218 -0.96662 -0.93058 -0.86174 -0.81953 -0.78792 -0.75642 -0.73226 -0.73030 -0.70333 -0.69394 -0.64164 -0.63282 -0.62721 -0.60743 -0.59425 -0.57563 -0.55825 -0.54548 -0.53097 -0.50907 -0.49008 -0.47949 -0.47718 -0.47052 -0.44923 -0.44139 -0.42328 -0.41762 -0.41395 -0.40899 -0.40049 -0.39775 -0.39344 -0.39033 -0.37526 -0.36935 -0.35665 -0.35394 -0.35142 -0.34859 -0.34233 -0.34155 -0.33639 -0.32700 -0.32375 -0.32063 -0.31551 -0.31441 -0.30039 -0.29324 -0.29020 -0.28881 -0.27999 -0.27358 -0.26986 -0.25022 -0.24912 -0.23167 -0.20585 -0.19380 -0.11400 -0.07107 -0.04786 -0.02555 -0.00463 0.02749 0.03507 0.04055 0.04631 0.06318 0.06969 0.07881 0.08748 0.09079 0.09939 0.10393 0.10590 0.10977 0.11433 0.11772 0.11986 0.12714 0.13750 0.14344 0.15108 0.15309 0.15335 0.15674 0.16314 0.16663 0.17347 0.17536 0.18056 0.18233 0.18698 0.18975 0.19413 0.19914 0.20474 0.21167 0.21741 0.22166 0.22652 0.22874 0.24419 0.24833 0.25035 0.25745 0.25762 0.26462 0.27050 0.27353 0.27803 0.28720 0.28775 0.29326 0.29530 0.30673 0.30996 0.31212 0.32010 0.32326 0.32678 0.33360 0.34053 0.34461 0.34624 0.35137 0.35601 0.35950 0.36401 0.36600 0.37055 0.37731 0.37804 0.38725 0.39739 0.40266 0.40939 0.41567 0.43376 0.43625 0.44043 0.44706 0.44857 0.47214 0.47964 0.48715 0.50047 0.50362 0.51240 0.51553 0.52860 0.53206 0.54740 0.55485 0.56604 0.57755 0.59030 0.60090 0.61103 0.63118 0.63505 0.65447 0.66554 0.67348 0.67863 0.68938 0.71254 0.75565 0.77412 0.77972 0.78773 0.80367 0.81319 0.82236 0.83336 0.83862 0.85344 0.86323 0.86732 0.89228 0.90327 0.90879 0.91397 0.93386 0.93647 0.95827 0.96317 0.97510 0.98865 0.99509 1.00717 1.02322 1.04319 1.05042 1.05797 1.06556 1.07536 1.08369 1.08615 1.10429 1.11159 1.11436 1.12277 1.13162 1.14862 1.15130 1.15699 1.17660 1.17890 1.19737 1.21998 1.24788 1.27021 1.27652 1.30780 1.32161 1.37067 1.38243 1.41025 1.46144 1.57264 1.60251 1.72732 1.81477 1.83258 22.26326 22.36463 22.46579 22.47868 22.48739 22.49309 22.56937 22.57769 22.62006 22.62205 22.62891 22.63360 22.63976 22.64982 22.67942 22.71177 22.75233 31.45111 31.51981 31.58934 41.46609 41.54514 41.56471 41.56900 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 37 38 39 40 41 42 43 O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237957 -0.278715 -0.411438 -0.275208 -0.269768 -0.113376 -0.054223 0.106284 0.310113 0.290904 0.048308 -0.216040 0.041581 0.026733 -0.328101 -0.205747 -0.309677 -0.698752 -0.697551 -0.689240 -0.695475 0.109100 0.102702 -0.171014 0.252213 0.223974 0.253868 0.266711 0.238705 0.252517 0.212777 0.241913 0.249691 0.202501 0.227356 0.263370 0.222130 0.245113 0.215463 0.223072 0.234775 0.207861 0.382547 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 24 O O O O N N N C C C C C C C C C C C C C C C C C -0.237957 -0.278715 -0.028891 -0.275208 -0.269768 -0.113376 -0.054223 0.106284 0.310113 0.290904 0.048308 0.036172 0.265555 0.280602 -0.061390 0.032958 -0.057159 0.005628 -0.004324 -0.006534 -0.029768 0.109100 0.102702 -0.171014 0.00000 2.17735037e+00 -4.63862743e-01 3.37503829e-01 3.88081935e+02 -2.03589026e+01 2.80231612e+02 -3.87345247e+00 -2.93638353e+00 1.22912980e+02 -7.2844 -3.4885 -0.0007 -0.0002 0.0002 2.7720 18.6072 21.1608 29.8094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5065 21.0666 29.7206 46.1550 55.5089 64.7646 73.9893 74.3733 81.9827 127.3167 133.6781 145.3385 172.5725 185.0700 186.9582 193.5208 210.0447 221.7146 229.2126 251.0914 275.9266 285.2439 290.0781 299.1257 351.7322 361.0761 389.9338 400.2854 406.7305 415.6145 434.4118 453.0209 506.8203 536.5145 544.1622 555.7046 563.7690 577.9411 592.5886 610.2418 628.4508 643.2561 706.6681 711.9527 725.0213 727.9580 758.0802 785.7024 794.9198 799.8357 857.3642 874.7781 880.2633 896.9466 924.0915 927.8971 930.9375 938.0460 938.7993 943.1597 950.7872 1031.7914 1062.4404 1075.4591 1093.5593 1099.6137 1124.6439 1155.0608 1155.4680 1166.4289 1180.2971 1184.4422 1211.8271 1240.9548 1254.2701 1286.7967 1304.9025 1311.0884 1329.8896 1331.8844 1337.7818 1352.8763 1380.0214 1380.6716 1381.4860 1396.9415 1400.0519 1425.5619 1439.4090 1455.5148 1456.1356 1462.0411 1467.0684 1472.0379 1472.8328 1475.9818 1484.1390 1491.1105 1519.2170 1546.6142 1584.8692 1609.8497 1635.9389 2167.0480 2988.6154 2990.4281 2993.4243 2994.9955 3016.2633 3049.8516 3084.2326 3084.6038 3086.7453 3094.6587 3094.9518 3097.7361 3101.1806 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