Gaussian 09 GINC-KIMIK2029 CBGUSER 000219876 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2327999999998 0 1 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23247.inp" -scrdir="/scratch/" chk=000219876.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219876 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 14 14 14 14 14 14 12 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 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 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 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 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 5 8 13 9 12 26 8 11 9 11 10 11 14 30 8 9 10 25 15 16 27 28 29 17 18 19 31 20 32 22 33 23 34 21 35 21 36 37 24 38 24 39 40 1.3784 1.3925 1.4688 1.3893 1.4364 1.023 1.3698 1.3837 1.3662 1.3938 1.3497 1.3933 1.4326 1.0281 1.4453 1.4254 1.4365 1.0776 1.4115 1.4035 1.106 1.106 1.1072 1.4122 1.4041 1.3948 1.087 1.3968 1.0941 1.3946 1.0873 1.3964 1.0933 1.3991 1.0898 1.3979 1.0904 1.0875 1.3991 1.0897 1.398 1.0902 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 9 9 12 8 9 1 11 11 14 8 8 9 1 1 3 2 2 4 5 5 7 3 3 4 2 2 15 1 1 1 27 27 28 6 6 17 12 12 19 12 12 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 13 13 12 26 26 11 11 10 14 30 30 9 10 10 3 7 7 4 7 7 7 25 25 4 6 6 15 16 16 27 28 29 28 29 29 17 18 18 19 31 31 20 32 32 22 33 33 23 34 34 21 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 110.9698 121.2501 127.7799 127.5573 116.3505 115.9177 113.219 118.6888 107.7625 127.6244 115.5814 116.6735 116.3534 105.1424 138.5034 128.8317 105.9529 125.2153 120.6267 119.2682 120.1043 110.1722 122.4273 127.4004 126.4177 113.9512 119.6283 116.4471 123.0196 120.4864 110.5854 110.603 109.7647 108.123 108.8664 108.848 116.2862 123.2689 120.3908 119.3111 120.9481 119.7388 119.1849 120.9802 119.8344 119.3454 120.8355 119.8174 119.2311 120.903 119.8658 120.519 119.5719 119.9089 120.7685 119.2621 119.9691 119.7287 120.0916 120.1796 120.5467 119.55 119.9032 120.788 119.2744 119.9368 119.696 120.1083 120.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 5 5 13 13 5 5 5 8 8 8 12 12 26 26 9 9 26 26 11 11 8 8 11 11 9 9 1 1 14 14 30 30 11 11 30 30 9 9 10 10 8 8 10 10 8 8 9 9 2 2 16 16 2 2 15 15 6 6 18 18 6 6 17 17 12 12 31 31 12 12 32 32 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 38 38 18 18 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 5 5 8 8 8 8 13 13 13 13 13 13 9 9 9 9 12 12 12 12 8 8 11 11 9 9 11 11 10 10 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 10 10 3 7 3 7 27 28 29 27 28 29 4 7 4 7 15 16 15 16 1 7 4 6 2 7 3 6 7 25 3 4 3 4 17 18 17 18 1 3 1 3 2 4 2 4 5 25 5 25 19 31 19 31 20 32 20 32 22 33 22 33 23 34 23 34 21 35 21 35 21 36 21 36 24 38 24 38 24 39 24 39 20 37 20 37 19 37 19 37 23 40 23 40 22 40 22 40 -0.0438 -179.8855 179.8965 -0.0017 -0.2747 179.8272 -60.0254 59.7219 179.8424 120.1616 -120.0912 0.0293 -0.6949 179.6354 174.2741 -5.3956 154.9093 -27.5742 -20.0784 157.4382 179.9114 -0.2085 0.3398 179.7275 -179.9162 -0.2492 -0.121 -179.4774 0.0721 -179.8136 179.5707 -0.9961 -4.5878 174.8454 154.4765 -28.1958 -21.3259 156.0018 179.7857 -0.1171 0.0431 -179.8597 -179.9751 0.3534 -0.3501 179.9784 -0.0721 179.8064 -179.724 0.1545 177.814 -2.695 0.2304 179.7214 -177.8627 2.3921 -0.443 179.8117 177.7115 -2.7743 0.3017 179.8159 -177.7643 2.3773 -0.542 179.5995 0.0717 179.9094 -179.4256 0.4121 0.3589 -179.87 -179.8929 -0.1218 0.0755 179.9132 -179.4438 0.3939 0.4114 -179.893 -179.7287 -0.0331 -0.1562 179.8855 -179.9933 0.0484 -0.062 179.8963 -179.8315 0.1268 -0.2066 179.8857 179.9563 0.0486 -0.04 179.8676 -179.7336 0.1741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13298 LenP2D= 41785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00782 0.01232 0.01265 0.01356 0.01519 0.01650 0.01691 0.01723 0.01759 0.01766 0.01785 0.01807 0.01854 0.01882 0.01907 0.01936 0.01993 0.02001 0.02048 0.02054 0.02065 0.02086 0.02107 0.02109 0.02109 0.02111 0.02120 0.02122 0.02125 0.02131 0.02133 0.02135 0.03344 0.04842 0.07400 0.07672 0.14000 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16025 0.16114 0.16138 0.21993 0.21997 0.22000 0.22011 0.22221 0.23072 0.23345 0.23519 0.23867 0.24661 0.24936 0.24985 0.25000 0.25160 0.25295 0.25958 0.29180 0.32907 0.33026 0.33033 0.33828 0.34386 0.34564 0.34772 0.34801 0.34841 0.34861 0.35109 0.35142 0.35150 0.35203 0.35742 0.36343 0.37095 0.38616 0.40212 0.40490 0.40991 0.41039 0.41652 0.41735 0.42826 0.43416 0.43918 0.44469 0.44699 0.45193 0.45371 0.45409 0.45659 0.45963 0.45980 0.46371 0.46480 0.47103 0.47371 0.48395 0.49532 0.51937 0.53478 0.58531 RFO step: Lambda=-4.04596004D-07. 1 2 3 0.00184425 0.00000208 0.00000000 0.00000091 0.00000036 0.00000036 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 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 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 2.65862 2.61193 2.75789 2.61978 2.68921 1.93130 2.56945 2.59766 2.57316 2.60446 2.57350 2.62650 2.67757 1.93387 2.70831 2.71368 2.70978 2.05904 2.68862 2.68312 2.08449 2.08446 2.08098 2.69123 2.68504 2.66247 2.07504 2.66727 2.06001 2.66233 2.07424 2.66678 2.06034 2.67338 2.07030 2.67163 2.07102 2.06922 2.67374 2.07076 2.67206 2.07160 2.06929 1.94860 2.10337 2.23122 2.29325 1.99207 1.99787 1.96630 2.06809 1.83825 2.30707 1.94454 2.03137 2.01461 1.83508 2.43335 2.22139 1.85907 2.20272 2.11111 2.07700 2.09506 1.94378 2.06487 2.27454 2.21939 1.97548 2.08818 2.03754 2.15979 2.08531 1.92668 1.92668 1.88080 1.90218 1.91378 1.91366 2.03947 2.16290 2.08023 2.10152 2.09173 2.08992 2.08452 2.08544 2.11321 2.10315 2.08843 2.09160 2.08811 2.08327 2.11177 2.09967 2.08545 2.09806 2.11629 2.07320 2.09368 2.07905 2.10067 2.10347 2.10164 2.08405 2.09748 2.11659 2.07357 2.09299 2.07662 2.10186 2.10469 -0.00210 -3.14107 3.14138 0.00044 -0.00307 3.13918 -1.05474 1.04946 3.13888 2.08993 -2.08905 0.00037 -0.10947 3.03761 3.03213 -0.10398 2.93907 -0.23842 -0.20252 2.90317 3.13913 -0.00324 0.01643 3.14033 3.14060 -0.00654 -0.01193 -3.13481 0.00295 -3.13614 3.03552 -0.12230 -0.08331 3.04205 2.93369 -0.24529 -0.23156 2.87265 3.12837 -0.01257 0.00131 -3.13964 -3.12978 0.01725 -0.00974 3.13728 -0.00272 3.13598 -3.12414 0.01456 3.10951 -0.03650 0.00220 3.13937 -3.10946 0.02654 -0.00469 3.13131 3.10955 -0.03648 0.00349 3.14065 -3.11056 0.02195 -0.00718 3.12534 0.00305 3.14127 -3.13413 0.00410 0.00202 3.13670 -3.13389 0.00078 0.00368 3.14144 -3.13346 0.00429 0.00382 3.13558 -3.12854 0.00322 -0.00570 3.13906 3.13928 0.00086 0.00318 -3.14159 -3.13141 0.00700 -0.00706 3.13904 3.13841 0.00132 0.00332 3.14040 -3.12834 0.00874 -0.00017 0.00009 0.00001 -0.00010 -0.00005 0.00000 -0.00012 -0.00008 0.00000 -0.00008 0.00000 -0.00011 -0.00004 0.00000 -0.00005 0.00001 0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00005 0.00000 0.00000 0.00003 0.00007 0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00006 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00006 -0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00010 -0.00001 -0.00003 0.00001 0.00001 0.00004 0.00005 -0.00009 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 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-0.00024 0.00007 0.00011 0.00011 0.00005 0.00003 -0.00006 0.00013 -0.00016 0.00002 0.00001 -0.00003 0.00003 0.00010 -0.00016 0.00005 -0.00001 -0.00002 0.00002 -0.00006 0.00001 0.00005 0.00004 -0.00012 0.00008 -0.00001 -0.00002 0.00003 -0.00006 0.00002 0.00004 0.00003 -0.00011 0.00008 0.00000 0.00000 0.00000 0.00042 0.00006 -0.00083 0.00081 -0.00044 0.00120 0.00010 0.00015 0.00010 -0.00032 -0.00027 -0.00032 -0.00059 -0.00087 -0.00015 -0.00043 0.00001 0.00033 -0.00042 -0.00011 0.00214 0.00019 -0.00072 -0.00046 0.00016 0.00044 0.00042 0.00014 -0.00152 0.00008 -0.00197 -0.00172 0.00002 0.00027 0.00134 0.00199 -0.00073 -0.00008 -0.00106 0.00056 -0.00165 -0.00003 -0.00059 -0.00087 0.00027 -0.00001 0.00201 0.00016 0.00121 -0.00064 0.00008 -0.00026 -0.00022 -0.00056 0.00004 0.00021 0.00037 0.00054 0.00019 -0.00017 -0.00043 -0.00079 -0.00011 0.00000 0.00056 0.00067 -0.00013 -0.00006 0.00021 0.00028 -0.00017 -0.00024 -0.00034 -0.00041 -0.00001 -0.00001 0.00035 0.00035 -0.00025 -0.00025 -0.00036 -0.00036 0.00033 0.00023 0.00026 0.00016 -0.00018 -0.00008 -0.00011 -0.00001 0.00033 0.00017 0.00033 0.00016 -0.00020 -0.00004 -0.00020 -0.00004 -0.00065 0.00027 0.00001 -0.00015 -0.00004 -0.00002 -0.00025 -0.00015 0.00006 -0.00012 -0.00013 -0.00025 0.00008 -0.00003 -0.00017 -0.00004 0.00029 0.00003 0.00007 -0.00003 -0.00002 -0.00003 -0.00004 0.00007 -0.00011 0.00002 0.00009 0.00016 -0.00002 0.00002 0.00008 0.00022 -0.00002 0.00012 0.00003 0.00001 0.00003 0.00005 0.00016 0.00002 -0.00002 0.00004 0.00006 0.00000 0.00024 -0.00023 -0.00012 0.00009 0.00003 -0.00016 -0.00009 0.00024 -0.00007 0.00017 -0.00015 -0.00011 -0.00006 0.00018 -0.00021 -0.00003 0.00024 -0.00039 0.00040 -0.00001 -0.00014 0.00035 -0.00022 0.00015 0.00022 -0.00036 0.00004 0.00001 -0.00005 0.00004 -0.00007 -0.00019 0.00004 0.00009 0.00009 -0.00006 0.00006 0.00002 0.00010 -0.00011 0.00002 0.00000 0.00008 -0.00008 0.00007 -0.00011 0.00004 -0.00004 0.00010 -0.00006 -0.00006 0.00004 0.00002 0.00003 -0.00010 0.00007 -0.00002 -0.00002 0.00004 -0.00008 0.00006 0.00001 0.00002 -0.00009 0.00007 0.00001 -0.00001 0.00000 0.00047 0.00004 -0.00098 0.00070 -0.00051 0.00117 0.00013 0.00016 0.00011 -0.00038 -0.00034 -0.00039 -0.00092 -0.00115 -0.00041 -0.00064 -0.00032 -0.00010 -0.00083 -0.00061 0.00237 0.00037 -0.00107 -0.00051 0.00033 0.00056 0.00064 0.00003 -0.00149 0.00013 -0.00272 -0.00219 -0.00007 0.00045 0.00125 0.00185 -0.00150 -0.00089 -0.00100 0.00066 -0.00152 0.00013 -0.00090 -0.00112 -0.00013 -0.00035 0.00191 0.00005 0.00119 -0.00067 0.00000 -0.00025 -0.00021 -0.00046 0.00011 0.00028 0.00033 0.00050 0.00015 -0.00014 -0.00043 -0.00072 -0.00007 0.00009 0.00055 0.00071 -0.00011 -0.00004 0.00014 0.00021 -0.00015 -0.00021 -0.00032 -0.00038 -0.00001 0.00000 0.00028 0.00029 -0.00024 -0.00024 -0.00040 -0.00039 0.00029 0.00019 0.00022 0.00013 -0.00016 -0.00007 -0.00010 0.00000 0.00032 0.00014 0.00031 0.00014 -0.00019 -0.00002 -0.00020 -0.00003 2.65797 2.61220 2.75789 2.61963 2.68917 1.93128 2.56919 2.59751 2.57321 2.60434 2.57337 2.62625 2.67765 1.93383 2.70814 2.71364 2.71007 2.05907 2.68869 2.68309 2.08447 2.08443 2.08095 2.69130 2.68494 2.66249 2.07513 2.66743 2.06000 2.66235 2.07432 2.66699 2.06032 2.67350 2.07033 2.67164 2.07105 2.06928 2.67390 2.07078 2.67204 2.07163 2.06935 1.94859 2.10361 2.23098 2.29312 1.99216 1.99790 1.96614 2.06800 1.83849 2.30700 1.94471 2.03122 2.01450 1.83502 2.43353 2.22118 1.85905 2.20296 2.11072 2.07740 2.09506 1.94363 2.06522 2.27432 2.21953 1.97571 2.08782 2.03758 2.15980 2.08526 1.92672 1.92661 1.88061 1.90222 1.91387 1.91376 2.03941 2.16295 2.08025 2.10162 2.09162 2.08994 2.08452 2.08552 2.11313 2.10322 2.08832 2.09164 2.08807 2.08337 2.11171 2.09961 2.08549 2.09808 2.11632 2.07310 2.09375 2.07903 2.10065 2.10350 2.10157 2.08412 2.09750 2.11661 2.07347 2.09306 2.07663 2.10185 2.10469 -0.00163 -3.14103 3.14040 0.00114 -0.00359 3.14035 -1.05461 1.04962 3.13899 2.08956 -2.08939 -0.00002 -0.11039 3.03646 3.03172 -0.10462 2.93875 -0.23852 -0.20336 2.90256 3.14150 -0.00287 0.01536 3.13982 3.14092 -0.00598 -0.01130 -3.13478 0.00146 -3.13601 3.03280 -0.12449 -0.08338 3.04251 2.93494 -0.24343 -0.23306 2.87176 3.12737 -0.01191 -0.00022 -3.13950 -3.13067 0.01613 -0.00987 3.13693 -0.00081 3.13603 -3.12295 0.01389 3.10951 -0.03676 0.00199 3.13891 -3.10935 0.02682 -0.00436 3.13181 3.10970 -0.03662 0.00306 3.13993 -3.11063 0.02204 -0.00663 3.12604 0.00294 3.14123 -3.13399 0.00431 0.00187 3.13648 -3.13421 0.00040 0.00368 3.14144 -3.13318 0.00458 0.00357 3.13535 -3.12894 0.00283 -0.00541 3.13925 3.13951 0.00098 0.00301 3.14153 -3.13152 0.00700 -0.00674 3.13919 3.13872 0.00145 0.00312 3.14038 -3.12854 0.00872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000030 0.009866 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.740328e-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 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 5 8 13 9 12 26 8 11 9 11 10 11 14 30 8 9 10 25 15 16 27 28 29 17 18 19 31 20 32 22 33 23 34 21 35 21 36 37 24 38 24 39 40 1.4069 1.3822 1.4594 1.3863 1.4231 1.022 1.3597 1.3746 1.3617 1.3782 1.3618 1.3899 1.4169 1.0234 1.4332 1.436 1.434 1.0896 1.4228 1.4198 1.1031 1.1031 1.1012 1.4241 1.4209 1.4089 1.0981 1.4115 1.0901 1.4088 1.0976 1.4112 1.0903 1.4147 1.0956 1.4138 1.0959 1.095 1.4149 1.0958 1.414 1.0962 1.095 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 8 9 9 12 8 9 1 11 11 14 8 8 9 1 1 3 2 2 4 5 5 7 3 3 4 2 2 15 1 1 1 27 27 28 6 6 17 12 12 19 12 12 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 13 13 12 26 26 11 11 10 14 30 30 9 10 10 3 7 7 4 7 7 7 25 25 4 6 6 15 16 16 27 28 29 28 29 29 17 18 18 19 31 31 20 32 32 22 33 33 23 34 34 21 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 111.6463 120.5141 127.8394 131.3933 114.1374 114.4693 112.6607 118.4927 105.3238 132.1855 111.4142 116.3888 115.4288 105.1423 139.4208 127.2763 106.517 126.2066 120.9576 119.0034 120.0383 111.3702 118.3081 130.3215 127.1615 113.1869 119.644 116.7423 123.7468 119.4794 110.3908 110.3906 107.7617 108.9867 109.6517 109.6447 116.8529 123.9248 119.1883 120.4082 119.8474 119.7438 119.4343 119.4869 121.078 120.5016 119.658 119.8399 119.6396 119.3626 120.9957 120.3021 119.4874 120.2102 121.2543 118.7855 119.959 119.1206 120.3595 120.5197 120.4153 119.4074 120.1769 121.2716 118.8066 119.9194 118.9817 120.4279 120.5899 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 13 5 5 13 13 5 5 5 8 8 8 12 12 26 26 9 9 26 26 11 11 8 8 11 11 9 9 1 1 14 14 30 30 11 11 30 30 9 9 10 10 8 8 10 10 8 8 9 9 2 2 16 16 2 2 15 15 6 6 18 18 6 6 17 17 12 12 31 31 12 12 32 32 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 38 38 18 18 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 5 5 8 8 8 8 13 13 13 13 13 13 9 9 9 9 12 12 12 12 8 8 11 11 9 9 11 11 10 10 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 10 10 3 7 3 7 27 28 29 27 28 29 4 7 4 7 15 16 15 16 1 7 4 6 2 7 3 6 7 25 3 4 3 4 17 18 17 18 1 3 1 3 2 4 2 4 5 25 5 25 19 31 19 31 20 32 20 32 22 33 22 33 23 34 23 34 21 35 21 35 21 36 21 36 24 38 24 38 24 39 24 39 20 37 20 37 19 37 19 37 23 40 23 40 22 40 22 -0.1201 -179.9701 179.9877 0.0254 -0.176 179.8617 -60.4322 60.1298 179.8445 119.7443 -119.6937 0.021 -6.2719 174.0424 173.728 -5.9577 168.3961 -13.6606 -11.6038 166.3395 179.859 -0.1858 0.9414 179.9275 179.943 -0.3746 -0.6837 -179.6113 0.169 -179.6875 173.9224 -7.0074 -4.7735 174.2968 168.0882 -14.0539 -13.2671 164.5907 179.2425 -0.7203 0.0749 -179.8879 -179.3229 0.9885 -0.5582 179.7532 -0.1558 179.6785 -179.0001 0.8342 178.1616 -2.0915 0.1261 179.8729 -178.159 1.5209 -0.2689 179.4109 178.1643 -2.0902 0.2002 179.9458 -178.222 1.2577 -0.4112 179.0685 0.1746 179.9818 -179.5725 0.2347 0.1158 179.7194 -179.5588 0.0448 0.211 179.991 -179.5341 0.246 0.2187 179.6556 -179.2523 0.1846 -0.3267 179.8549 179.8675 0.0491 0.1821 180.0003 -179.4169 0.4013 -0.4043 179.8538 179.8174 0.0754 0.1901 179.9316 -179.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2327999999998 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693361 0.000000 2.491493 4.261574 0.000000 4.124174 2.393827 2.479296 0.000000 1.378353 4.460501 3.615988 4.622487 0.000000 4.808616 4.802724 2.328327 2.409157 5.829849 0.000000 2.265859 2.428628 2.499720 2.419065 2.285294 4.143372 0.000000 1.392478 3.718425 1.369835 2.754585 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0.23733 1.17433 0.81403 0.75543 0.52444 0.90772 0.93971 0.79119 0.00742 0.18392 0.22616 1.17432 0.81409 0.74871 0.53734 0.93112 0.89670 0.81449 0.14408 0.16783 0.23548 1.17433 0.81404 0.75480 0.52037 0.92686 0.91728 0.79581 0.02183 0.16631 0.22793 1.17439 0.81414 0.75698 0.50325 0.91393 0.91593 0.79109 -0.03727 0.15668 0.21249 1.17439 0.81409 0.75628 0.52187 0.93171 0.90221 0.78670 0.09371 0.03171 0.21492 1.17437 0.81415 0.75392 0.51864 0.93473 0.89604 0.79607 0.13583 0.03996 0.20139 1.17439 0.81414 0.75681 0.50292 0.92201 0.90555 0.79321 -0.01100 0.13205 0.21207 1.17439 0.81409 0.75596 0.52000 0.92912 0.90168 0.79020 0.02787 0.10140 0.21488 1.17436 0.81416 0.75327 0.51670 0.94160 0.88601 0.80075 0.15667 0.02475 0.20064 0.51883 0.22663 0.49612 0.19021 0.50827 0.24616 0.50824 0.24606 0.50332 0.24206 0.48770 0.18736 0.51979 0.24424 0.50649 0.18380 0.51955 0.24260 0.50778 0.18934 0.51890 0.25126 0.51785 0.24757 0.51938 0.24726 0.51924 0.25242 0.51851 0.25043 0.51982 0.24888 -0.4240 -0.3560 0.0170 0.5539 -132.6258 -115.8195 -144.6553 5.3031 -1.2433 6.7061 -1.5922 15.2140 -13.6218 5.3031 -1.2433 6.7061 -74.2665 -12.9196 0.3676 11.3989 46.8562 2.4738 10.7287 2.4203 -1.1949 -10.9452 -6896.8385 -4439.8159 -272.7526 362.4413 -17.1143 -56.8075 162.8513 5.0927 -36.6966 -1786.2430 -1271.1532 -931.0574 16.8093 -21.9761 3.2313 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 0 300.2327999999998 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687850 0.000000 2.456754 4.246270 0.000000 4.099765 2.391256 2.465345 0.000000 1.406881 4.494313 3.624076 4.647540 0.000000 4.755331 4.783848 2.307787 2.392947 5.825911 0.000000 2.256266 2.431992 2.490967 2.423612 2.309545 4.127589 0.000000 1.382174 3.701589 1.359692 2.735552 2.307448 3.520556 1.433175 0.000000 3.583539 1.386330 2.859980 1.361657 3.738385 3.626993 1.436020 2.425607 0.000000 2.201495 3.209522 3.601901 3.839506 1.361835 5.501216 1.433953 2.276812 2.691897 0.000000 3.611426 3.636745 1.374624 1.378221 4.540277 1.389886 2.738170 2.275644 2.354594 4.122046 0.000000 6.060744 1.423069 5.299942 3.031855 5.913528 5.288278 3.811317 4.981166 2.560473 4.620854 4.406449 0.000000 1.459411 6.114251 3.101766 5.239738 2.488823 5.326698 3.686774 2.552477 4.939262 3.591320 4.450720 7.463084 0.000000 6.114549 5.286181 3.694155 3.029787 7.104267 1.416907 5.203919 4.824612 4.388420 6.626723 2.566002 5.427302 6.738676 0.000000 7.061833 2.423115 6.592079 4.408216 6.683230 6.682283 4.820293 6.121111 3.763632 5.329422 5.775614 1.422757 8.505068 6.775035 0.000000 6.688904 2.507193 5.432720 2.995747 6.793845 4.834505 4.547023 5.453791 3.142733 5.601870 4.291836 1.419848 7.994985 4.652961 2.455286 0.000000 7.134346 6.677655 4.679126 4.405928 8.239798 2.420486 6.483740 5.933905 5.757821 7.885039 3.767893 6.770188 7.551009 1.424139 8.109584 5.877191 0.000000 6.724731 4.842120 4.475099 3.000195 7.511633 2.504729 5.383555 5.363644 4.278002 6.804218 3.158317 4.662740 7.562469 1.420864 5.893227 3.747970 2.453707 0.000000 8.408998 3.726389 7.746922 5.415956 8.077573 7.522768 6.155601 7.403383 4.995656 6.726275 6.792088 2.457343 9.840382 7.378515 1.408921 2.834694 8.620061 6.322821 0.000000 8.099075 3.775217 6.792197 4.347388 8.167422 5.950630 5.942647 6.863504 4.544847 6.940682 5.590518 2.444970 9.405142 5.504695 2.813651 1.411460 6.575595 4.401521 2.438587 0.000000 8.875857 4.263528 7.842945 5.400927 8.745334 7.216523 6.639806 7.733214 5.321796 7.437070 6.723369 2.842863 10.253200 6.834897 2.449033 2.462032 7.944072 5.687279 1.414690 1.413764 0.000000 8.476165 7.518408 6.022310 5.413355 9.530246 3.723313 7.654422 7.233348 6.772244 9.078920 5.002264 7.372747 8.942515 2.459623 8.620450 6.305332 1.408843 2.832270 8.923233 6.726105 8.069752 0.000000 8.135540 5.956322 5.863731 4.349729 8.911438 3.772915 6.752003 6.774570 5.574165 8.162728 4.559744 5.510883 8.951434 2.448176 6.590064 4.397443 2.813351 1.411197 6.742516 4.632840 5.872865 2.437211 0.000000 8.929116 7.218093 6.533868 5.402041 9.840624 4.262507 7.781552 7.606813 6.705902 9.212791 5.334815 6.834976 9.580733 2.847999 7.951779 5.675827 2.450521 2.462210 8.077842 5.863044 7.129438 1.414882 1.413992 0.000000 3.229329 3.293579 4.648700 4.527607 2.109299 6.421437 2.294660 3.349551 3.231352 1.089597 5.031633 4.605905 4.546283 7.455876 5.034066 5.767959 8.761811 7.482231 6.426436 7.010367 7.306266 9.895837 8.789404 9.919348 0.000000 4.667631 1.021998 4.752619 3.266777 4.170572 5.628689 2.523842 3.939685 2.031046 2.812716 4.384164 2.067469 6.126523 6.238911 2.519390 3.367104 7.633316 5.836944 3.920774 4.504021 4.738912 8.514187 6.958018 8.228961 2.585923 0.000000 2.113865 6.658395 3.847706 5.913740 2.800912 6.030743 4.266145 3.259647 5.548646 3.990490 5.166961 8.006072 1.103065 7.444164 9.023915 8.543986 8.199708 8.309133 10.357909 9.945021 10.783126 9.601664 9.693810 10.287841 4.843134 6.611974 0.000000 2.113852 6.665156 3.848749 5.916482 2.798851 6.031348 4.264631 3.259368 5.552714 3.989156 5.166151 8.040258 1.103051 7.417262 8.998557 8.664509 8.241927 8.190045 10.360033 10.072316 10.854342 9.614531 9.570314 10.225420 4.843154 6.591505 1.795885 0.000000 2.079198 6.345113 2.665246 5.056495 3.377798 4.666464 4.006958 2.643585 5.049656 4.271700 4.033209 7.607543 1.101208 6.070887 8.764252 7.956665 6.741516 7.035497 10.041326 9.348601 10.312336 8.142068 8.384637 8.886541 5.308504 6.527483 1.801784 1.801695 0.000000 4.722651 5.611797 2.327423 3.254622 5.948459 1.023360 4.582769 3.677609 4.357221 5.854569 2.004413 6.231740 5.011015 2.084186 7.627401 5.828790 2.552017 3.378633 8.512800 6.956118 8.227885 3.952056 4.522361 4.766722 6.853076 6.387253 5.683767 5.711250 4.191359 0.000000 6.933725 2.629269 6.837057 4.894759 6.356582 7.251561 4.780123 6.167822 3.993934 5.002021 6.205225 2.187476 8.390381 7.503680 1.098064 3.450701 8.881267 6.710212 2.173912 3.911705 3.441690 9.485220 7.503111 8.876441 4.514689 2.284861 8.886918 8.793855 8.776940 8.144312 0.000000 6.240012 2.757100 4.692092 2.324459 6.556038 3.856576 4.273777 4.930907 2.883330 5.498513 3.466516 2.174403 7.445450 3.652914 3.441263 1.090111 4.854622 2.897610 3.924759 2.183821 3.452636 5.364013 3.693374 4.886041 5.861423 3.742703 7.997667 8.175614 7.284805 4.841594 4.348908 0.000000 7.018704 7.242742 4.619304 4.889985 8.229897 2.625999 6.706213 5.946770 6.186844 8.047446 3.991763 7.494837 7.234163 2.186321 8.876110 6.690799 1.097642 3.448420 9.479298 7.484685 8.863527 2.174529 3.910985 3.443055 8.994881 8.150300 7.818700 7.939814 6.330843 2.319705 9.591633 5.633114 0.000000 6.258420 3.873388 4.241481 2.334965 6.883670 2.755589 4.671825 4.890671 3.458025 6.051465 2.902395 3.675257 7.251759 2.174113 4.881512 2.913740 3.440013 1.090283 5.392928 3.713039 4.910499 3.922474 2.182860 3.452384 6.639253 4.854490 8.019095 7.838887 6.869974 3.744392 5.661177 2.209351 4.346873 0.000000 9.216340 4.591405 8.720015 6.439654 8.763931 8.585398 6.983515 8.289546 5.919074 7.402727 7.816866 3.446065 10.664486 8.451081 2.169072 3.930220 9.694933 7.370040 1.095556 3.435668 2.182041 9.968759 7.739624 9.076172 6.971221 4.601594 11.167172 11.133728 10.932510 9.571554 2.492967 5.020263 10.563707 6.430399 0.000000 8.710962 4.664538 7.166255 4.786737 8.914045 6.000714 6.649803 7.418993 5.234937 7.750192 5.885068 3.432284 9.943428 5.333239 3.909544 2.164030 6.218612 4.199859 3.434474 1.095935 2.178824 6.175912 4.143916 5.233530 7.913168 5.473245 10.479686 10.656835 9.780247 6.982503 5.007606 2.502052 7.165056 3.759051 4.346400 0.000000 9.964036 5.358327 8.870032 6.415746 9.837921 8.102280 7.731861 8.808028 6.403970 8.526804 7.708868 3.937844 11.334383 7.592136 3.442108 3.453071 8.603974 6.380446 2.183164 2.184040 1.094985 8.574873 6.352394 7.528512 8.372294 5.812039 11.860705 11.941506 11.371319 9.115535 4.346340 4.357617 9.562941 5.699628 2.519377 2.517140 0.000000 9.291094 8.579060 6.838536 6.436084 10.407405 4.588031 8.618031 8.101834 7.796285 10.030567 5.923448 8.442855 9.640155 3.447777 9.692617 7.350141 2.168338 3.928031 9.965603 7.720004 9.064603 1.095799 3.434778 2.182058 10.879713 9.572002 10.260887 10.314665 8.771978 4.634451 10.567238 6.400375 2.493067 5.018207 11.007765 7.101821 9.519149 0.000000 8.734790 6.010550 6.591426 4.790457 9.382861 4.662410 7.151819 7.364384 5.870217 8.515656 5.251556 5.344705 9.657996 3.435264 6.239982 4.203266 3.909536 2.164277 6.201241 4.153722 5.253977 3.433589 1.096242 2.178857 9.032336 6.982539 10.418098 10.243345 9.173134 5.488187 7.189258 3.746392 5.007177 2.501031 7.130437 3.618630 5.613580 4.346109 0.000000 10.015992 8.104328 7.627216 6.416960 10.907315 5.357336 8.816105 8.687452 7.691151 10.243203 6.417460 7.592148 10.674361 3.943017 8.612346 6.369295 3.443670 3.453664 8.583799 6.342534 7.529156 2.184098 2.185023 1.095021 10.915262 9.114462 11.381859 11.310477 9.974308 5.840508 9.576665 5.676189 4.347985 4.357688 9.531898 5.592307 7.783506 2.520288 2.518047 0.000000 0.2456538 0.1933588 0.1094258 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= 261 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13198 LenP2D= 41261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1022.33682174816 -1022.40439704869 -0.067575300528 -1022.63306061194 -0.228663563249 -1022.65084852719 -0.017787915251 -1022.67927325403 -0.028424726837 -1022.68183772316 -0.002564469129 -1022.68213500269 -0.000297279531 -1022.68214812586 -0.000013123173 -1022.68215480489 -0.000006679030 -1022.68224746585 -0.000092660956 -1022.68224756728 -0.000000101430 -1022.68224767355 -0.000000106272 -1022.68224785185 -0.000000178301 -1022.68224787170 -0.000000019850 -1022.68224787322 -0.000000001519 -1022.68224787329 -0.000000000073 -1022.68224787333 -0.000000000032 -1022.68224787 17 1.018041042116e+03 -6.138206646133e+03 2.217828244346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66824285e-01 -1.40057444e-01 6.70408941e-03 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 7 7 7 7 7 7 6 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 -0.014199620 0.016352704 -0.000358988 -0.009521628 0.005206471 -0.000268046 0.001535312 -0.003936138 0.000095708 0.005716916 0.008958040 -0.000044909 0.023856170 -0.014004792 0.000386518 -0.007693861 -0.007875131 0.000247566 0.009215151 0.008558095 -0.000059853 -0.012114108 -0.002431995 -0.000036817 -0.002520949 0.002832929 0.000856649 -0.015480118 0.011639170 -0.000542120 0.011365717 -0.005998668 -0.000773784 0.022178462 -0.000191754 -0.001906214 0.002104636 0.000360663 0.000054709 0.021826815 0.006691043 0.002056021 0.001537234 0.001248907 0.000771167 0.000300354 0.013528525 0.006977888 0.001499377 -0.000440007 -0.000780430 0.004021195 -0.011794106 -0.006806455 -0.002193009 -0.010867110 -0.003597977 -0.006937725 0.004331785 0.002604613 -0.010783461 -0.004008825 -0.000129551 -0.005303280 0.009626718 0.003632669 -0.005246893 -0.006168559 -0.002519948 -0.011601368 0.000648438 0.000185138 0.007288982 -0.007273149 0.000301920 -0.001009049 0.002296825 -0.000509325 -0.001734198 -0.001222869 -0.000689226 -0.001769192 -0.001220373 0.000732908 -0.001476744 -0.005926475 0.000127858 0.001442840 -0.007536528 0.000390957 0.005821947 -0.002491414 -0.002456694 0.001684347 -0.003068165 -0.002260181 0.004684269 0.003748533 0.002380610 0.000826477 0.003054002 0.002083361 -0.000725838 -0.003758490 -0.001493242 -0.002280456 0.002226325 0.001659004 -0.004979496 -0.002098179 -0.000055566 -0.001896661 0.003438436 0.001621412 -0.001766153 -0.002960448 -0.001917908 -0.005672396 0.000525567 0.000040558 0.023856170 0.006509400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.69020239892 -1022.69023774850 -0.000035349571 -1022.69023221031 0.000005538186 -1022.69023869489 -0.000006484578 -1022.69023880832 -0.000000113431 -1022.69023884287 -0.000000034555 -1022.69023884504 -0.000000002168 -1022.69023884516 -0.000000000117 -1022.69023884516 0.000000000000 -1022.69023885 9 1.017721637916e+03 -6.100632405764e+03 2.199055233322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.074827 -14.053512 -14.036724 -14.032167 -14.000757 -14.000410 -10.011669 -10.005966 -9.978718 -9.960932 -9.952750 -9.937695 -9.935590 -9.921835 -9.914673 -9.913054 -9.909068 -9.906382 -9.906043 -9.905723 -9.902833 -9.902496 -9.899015 -9.895413 -0.970034 -0.930292 -0.897829 -0.853783 -0.819851 -0.777464 -0.776059 -0.767583 -0.726875 -0.686516 -0.681020 -0.674521 -0.670432 -0.649451 -0.620386 -0.594543 -0.573761 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2.482644 2.702938 2.836692 2.650355 2.759315 2.726093 2.738754 2.843445 2.851720 2.819076 2.789831 2.832641 2.807752 2.822924 2.884681 2.893151 2.941410 2.868616 2.810813 2.810205 2.719374 2.586212 2.585805 2.830879 2.882670 2.827311 2.611270 2.607866 2.675855 2.906452 2.565446 2.740497 2.649857 2.863762 2.825436 2.686201 2.703548 3.843482 2.805602 2.880365 3.973120 3.798748 3.846477 3.045379 3.447400 3.982504 3.894373 57.410078 57.409568 57.409621 57.398055 57.406847 57.393694 57.408310 57.405657 57.406220 57.407650 57.400729 57.392072 57.392609 57.396623 57.396326 57.391635 57.381983 57.381735 80.088437 80.067576 80.066475 80.059126 80.072685 80.068372 1.017721637916D+03 PT4029.100S 2017-11-27T16:21:38.000+01:00 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 N N N N N N C 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 -0.179462 -0.483706 -0.104998 -0.163496 -0.007704 -0.440553 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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 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-0.00208 -0.00292 0.02232 0.00198 -0.00681 0.00343 -0.01951 0.04731 -0.00518 0.02185 -0.02714 0.00310 0.02034 -0.00351 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 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 1.15924 0.83096 0.82987 0.72765 0.96791 0.93499 1.15210 0.12224 0.06700 0.40251 1.15908 0.83116 0.81789 0.76051 0.98028 0.97677 1.17545 0.15315 0.14024 0.46895 1.15964 0.83044 0.87329 0.74394 0.91533 1.09716 0.94708 -0.05368 0.27725 0.32200 1.15958 0.83046 0.87048 0.73271 1.13981 0.90029 0.93769 0.32096 -0.08100 0.33749 1.16011 0.83000 0.91395 0.81597 1.11653 0.79193 0.89726 0.23534 -0.04359 0.29786 1.15908 0.83119 0.82008 0.74284 0.97538 0.98290 1.17768 0.08808 0.17801 0.46565 1.17415 0.81402 0.74077 0.45317 0.90518 0.89572 0.87771 -0.05942 -0.02496 0.27075 1.17429 0.81402 0.76856 0.24838 0.84143 0.92198 0.82707 -0.08488 0.12538 0.19844 1.17437 0.81402 0.77338 0.24568 0.91882 0.85066 0.78687 0.07843 -0.06597 0.17465 1.17433 0.81412 0.75735 0.54554 0.85238 0.94179 0.81842 0.12478 0.14866 0.24696 1.17438 0.81429 0.77815 0.25044 0.86980 0.86405 0.80693 0.11247 0.13147 0.19277 1.17440 0.81410 0.76575 0.31635 0.82731 0.91915 0.82280 -0.09946 -0.14001 0.14690 1.17422 0.81438 0.73636 0.69898 0.89750 0.83760 0.96676 0.15304 0.12696 0.21012 1.17440 0.81411 0.76569 0.31375 0.81223 0.93718 0.82023 -0.08187 -0.14110 0.14110 1.17434 0.81412 0.74726 0.55204 0.92501 0.89474 0.80785 0.18688 0.10172 0.25250 1.17435 0.81404 0.75408 0.54082 0.89248 0.95338 0.78168 0.00550 0.17710 0.22995 1.17434 0.81412 0.74728 0.54980 0.92362 0.89404 0.80901 0.14665 0.14121 0.25142 1.17434 0.81406 0.75303 0.53653 0.91263 0.92842 0.78815 0.01307 0.16413 0.23456 1.17442 0.81416 0.75693 0.51513 0.90254 0.92608 0.77437 -0.03031 0.14690 0.22002 1.17442 0.81410 0.75591 0.53463 0.92356 0.90793 0.77049 0.10479 0.01072 0.22949 1.17440 0.81419 0.75350 0.53096 0.92370 0.90142 0.78315 0.12522 0.03269 0.22064 1.17442 0.81416 0.75675 0.51459 0.91015 0.91594 0.77627 -0.01243 0.13023 0.22019 1.17442 0.81411 0.75551 0.53271 0.92070 0.90716 0.77404 0.04219 0.07733 0.22959 1.17440 0.81420 0.75262 0.52904 0.93190 0.88933 0.78866 0.14892 0.01484 0.22111 0.51354 0.23257 0.49808 0.18639 0.50945 0.24531 0.50944 0.24515 0.50588 0.23896 0.49144 0.18274 0.51582 0.26224 0.50794 0.18543 0.51579 0.25952 0.50929 0.19495 0.51593 0.25682 0.51539 0.25450 0.51556 0.25455 0.51624 0.25881 0.51594 0.25835 0.51588 0.25684 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 N N N N N N C 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 -0.194467 -0.463464 -0.112449 -0.148496 -0.015372 -0.420870 -0.047100 0.165329 0.249098 -0.424333 0.005254 0.452713 -0.615923 0.444297 -0.456460 -0.323368 -0.451502 -0.318921 -0.200247 -0.226038 -0.259885 -0.200276 -0.227767 -0.265002 0.253891 0.315524 0.245236 0.245412 0.255165 0.325824 0.221936 0.306624 0.224697 0.295761 0.227243 0.230118 0.229882 0.224945 0.225707 0.227282 0.00000 -5.28439587e-02 -1.98222407e-01 5.55558875e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1343 -0.5038 0.0141 0.5216 -133.6251 -115.0314 -146.0564 5.0957 -0.6086 6.3747 -2.0541 16.5396 -14.4855 5.0957 -0.6086 6.3747 -77.5277 -17.5927 2.4287 8.0232 43.4869 5.2182 15.6778 3.4509 0.5623 -1.5180 -6837.2240 -4929.6074 -244.2080 367.2644 38.7707 -9.1367 150.4603 18.1049 -50.6567 -1837.2889 -1256.2390 -1056.3731 -12.9294 -30.7590 23.7505 0 -1022.6902388 8.149E-9 5.578E-5 -1.5271889,12.2967779,-10.769589,3.7884973,-0.452451,4.7394421 C01 [X(C18H16N6)] -0.052844 -0.1982224 0.0055556 @ 0.000220421 -0.000146732 -0.000005519 -0.000081550 0.000093721 0.000016701 0.000051192 -0.000056940 -0.000047080 -0.000050397 0.000072802 -0.000002850 -0.000130397 0.000169680 0.000063474 -0.000009171 -0.000127812 0.000052738 -0.000005047 0.000053239 0.000096059 -0.000261529 -0.000003247 -0.000092644 0.000039770 -0.000085187 -0.000040068 0.000079187 -0.000030310 -0.000077181 0.000067128 0.000023027 0.000073681 0.000104544 0.000026679 -0.000004723 0.000008914 0.000062741 0.000016372 0.000059963 0.000003020 -0.000070824 -0.000080836 0.000001765 0.000029670 0.000030795 0.000028108 0.000015512 -0.000065496 -0.000011934 -0.000024556 0.000080163 -0.000013780 0.000012944 0.000036936 -0.000034755 -0.000025732 -0.000038577 -0.000045920 -0.000017790 -0.000017481 0.000040410 0.000014301 0.000031514 0.000051394 0.000029144 -0.000080259 0.000045958 0.000014904 -0.000001464 -0.000063412 -0.000021856 0.000002372 -0.000011107 0.000007153 0.000007891 0.000000292 0.000007142 -0.000004999 -0.000002307 -0.000004733 -0.000009543 -0.000010406 0.000008095 -0.000016522 -0.000018832 -0.000000700 -0.000000291 0.000003857 -0.000016248 0.000032822 -0.000002890 -0.000025195 -0.000000517 0.000002140 -0.000014980 0.000026166 0.000004526 0.000026716 -0.000000008 -0.000003990 0.000012998 0.000001397 -0.000006013 -0.000005032 0.000001654 0.000014300 0.000011263 -0.000010345 -0.000012669 0.000004367 -0.000004042 0.000002561 0.000002803 0.000003702 -0.000016054 -0.000011576 -0.000018063 0.000004076 -0.000006748 300.2327999999998 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219876 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2327999999998 0 1 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2063.inp" -scrdir="/scratch/" chk=000219876-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219876 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 14 14 14 14 14 14 12 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 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 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 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| 0.000253 0.000055 0.014682 0.003792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.901676e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.1652792545 272 640 272 83 83 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 40 40 40 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 0 300.2327999999998 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687850 0.000000 2.456754 4.246270 0.000000 4.099765 2.391257 2.465345 0.000000 1.406881 4.494313 3.624076 4.647540 0.000000 4.755330 4.783848 2.307786 2.392946 5.825911 0.000000 2.256267 2.431992 2.490968 2.423612 2.309545 4.127589 0.000000 1.382174 3.701589 1.359693 2.735551 2.307448 3.520556 1.433175 0.000000 3.583539 1.386331 2.859980 1.361657 3.738385 3.626993 1.436020 2.425607 0.000000 2.201494 3.209521 3.601901 3.839506 1.361835 5.501215 1.433953 2.276812 2.691897 0.000000 3.611426 3.636745 1.374624 1.378221 4.540277 1.389886 2.738171 2.275644 2.354594 4.122046 0.000000 6.060744 1.423070 5.299943 3.031856 5.913528 5.288278 3.811317 4.981165 2.560473 4.620854 4.406449 0.000000 1.459411 6.114251 3.101766 5.239738 2.488823 5.326697 3.686774 2.552477 4.939262 3.591320 4.450720 7.463084 0.000000 6.114548 5.286181 3.694154 3.029786 7.104266 1.416907 5.203919 4.824611 4.388420 6.626723 2.566001 5.427302 6.738676 0.000000 7.061833 2.423115 6.592079 4.408217 6.683230 6.682283 4.820293 6.121110 3.763632 5.329422 5.775614 1.422757 8.505068 6.775035 0.000000 6.688903 2.507193 5.432719 2.995747 6.793844 4.834505 4.547022 5.453790 3.142733 5.601869 4.291835 1.419848 7.994985 4.652961 2.455287 0.000000 7.134346 6.677656 4.679126 4.405928 8.239799 2.420486 6.483741 5.933905 5.757822 7.885039 3.767893 6.770189 7.551009 1.424140 8.109585 5.877191 0.000000 6.724731 4.842121 4.475099 3.000195 7.511634 2.504730 5.383556 5.363644 4.278002 6.804218 3.158317 4.662741 7.562469 1.420863 5.893228 3.747970 2.453707 0.000000 8.408997 3.726389 7.746922 5.415956 8.077573 7.522768 6.155601 7.403383 4.995656 6.726275 6.792088 2.457342 9.840382 7.378515 1.408921 2.834695 8.620062 6.322821 0.000000 8.099075 3.775217 6.792197 4.347388 8.167421 5.950630 5.942646 6.863503 4.544846 6.940681 5.590517 2.444969 9.405142 5.504695 2.813651 1.411460 6.575595 4.401521 2.438587 0.000000 8.875857 4.263529 7.842945 5.400927 8.745334 7.216523 6.639806 7.733214 5.321795 7.437070 6.723369 2.842863 10.253200 6.834897 2.449034 2.462033 7.944072 5.687279 1.414690 1.413764 0.000000 8.476165 7.518408 6.022310 5.413355 9.530246 3.723313 7.654423 7.233348 6.772244 9.078920 5.002264 7.372747 8.942515 2.459624 8.620450 6.305333 1.408843 2.832270 8.923233 6.726105 8.069752 0.000000 8.135540 5.956322 5.863730 4.349729 8.911438 3.772915 6.752003 6.774570 5.574164 8.162727 4.559744 5.510883 8.951434 2.448176 6.590065 4.397443 2.813351 1.411197 6.742516 4.632840 5.872865 2.437212 0.000000 8.929116 7.218093 6.533868 5.402041 9.840624 4.262508 7.781553 7.606813 6.705902 9.212791 5.334815 6.834976 9.580733 2.847999 7.951779 5.675827 2.450521 2.462210 8.077842 5.863045 7.129438 1.414883 1.413992 0.000000 3.229328 3.293579 4.648701 4.527607 2.109298 6.421436 2.294660 3.349551 3.231352 1.089597 5.031633 4.605905 4.546283 7.455876 5.034066 5.767959 8.761811 7.482231 6.426436 7.010367 7.306266 9.895838 8.789404 9.919348 0.000000 4.667631 1.021998 4.752619 3.266777 4.170572 5.628689 2.523841 3.939684 2.031046 2.812715 4.384164 2.067470 6.126523 6.238911 2.519391 3.367104 7.633317 5.836945 3.920775 4.504022 4.738913 8.514188 6.958018 8.228961 2.585923 0.000000 2.113866 6.658395 3.847707 5.913740 2.800912 6.030743 4.266145 3.259647 5.548647 3.990490 5.166962 8.006073 1.103065 7.444164 9.023915 8.543985 8.199709 8.309133 10.357909 9.945020 10.783126 9.601664 9.693810 10.287841 4.843134 6.611973 0.000000 2.113852 6.665156 3.848749 5.916482 2.798851 6.031347 4.264632 3.259369 5.552714 3.989156 5.166152 8.040258 1.103052 7.417261 8.998557 8.664509 8.241927 8.190045 10.360033 10.072315 10.854342 9.614531 9.570313 10.225421 4.843153 6.591505 1.795885 0.000000 2.079198 6.345113 2.665246 5.056495 3.377798 4.666464 4.006959 2.643586 5.049656 4.271700 4.033210 7.607543 1.101207 6.070887 8.764251 7.956664 6.741517 7.035497 10.041326 9.348601 10.312336 8.142069 8.384636 8.886542 5.308504 6.527482 1.801784 1.801695 0.000000 4.722651 5.611797 2.327422 3.254622 5.948459 1.023359 4.582769 3.677609 4.357220 5.854568 2.004413 6.231739 5.011015 2.084186 7.627401 5.828790 2.552018 3.378633 8.512800 6.956117 8.227885 3.952056 4.522361 4.766722 6.853076 6.387253 5.683767 5.711250 4.191359 0.000000 6.933724 2.629269 6.837057 4.894759 6.356581 7.251561 4.780122 6.167821 3.993934 5.002020 6.205225 2.187476 8.390381 7.503679 1.098064 3.450702 8.881267 6.710213 2.173912 3.911705 3.441691 9.485220 7.503112 8.876441 4.514689 2.284861 8.886917 8.793855 8.776940 8.144312 0.000000 6.240012 2.757101 4.692092 2.324460 6.556038 3.856576 4.273777 4.930907 2.883330 5.498513 3.466516 2.174403 7.445450 3.652914 3.441263 1.090110 4.854622 2.897610 3.924759 2.183820 3.452635 5.364014 3.693374 4.886041 5.861423 3.742703 7.997668 8.175614 7.284806 4.841594 4.348908 0.000000 7.018703 7.242742 4.619303 4.889984 8.229897 2.625999 6.706213 5.946770 6.186843 8.047445 3.991763 7.494837 7.234163 2.186321 8.876110 6.690798 1.097642 3.448419 9.479297 7.484684 8.863526 2.174529 3.910984 3.443055 8.994880 8.150300 7.818700 7.939814 6.330843 2.319705 9.591633 5.633114 0.000000 6.258420 3.873389 4.241481 2.334964 6.883670 2.755589 4.671826 4.890671 3.458026 6.051465 2.902395 3.675257 7.251760 2.174112 4.881512 2.913740 3.440013 1.090283 5.392928 3.713039 4.910499 3.922474 2.182859 3.452384 6.639253 4.854490 8.019095 7.838888 6.869974 3.744392 5.661177 2.209350 4.346873 0.000000 9.216340 4.591405 8.720015 6.439654 8.763931 8.585398 6.983514 8.289545 5.919074 7.402727 7.816866 3.446065 10.664486 8.451080 2.169072 3.930220 9.694933 7.370040 1.095556 3.435668 2.182041 9.968760 7.739624 9.076171 6.971222 4.601594 11.167172 11.133728 10.932510 9.571554 2.492967 5.020262 10.563707 6.430399 0.000000 8.710962 4.664538 7.166255 4.786737 8.914045 6.000714 6.649803 7.418992 5.234937 7.750192 5.885068 3.432284 9.943428 5.333238 3.909545 2.164030 6.218612 4.199858 3.434475 1.095935 2.178824 6.175912 4.143916 5.233530 7.913169 5.473245 10.479686 10.656835 9.780247 6.982503 5.007607 2.502052 7.165055 3.759051 4.346400 0.000000 9.964036 5.358328 8.870033 6.415747 9.837922 8.102281 7.731862 8.808028 6.403970 8.526804 7.708869 3.937844 11.334384 7.592136 3.442109 3.453073 8.603975 6.380447 2.183164 2.184041 1.094985 8.574874 6.352395 7.528513 8.372295 5.812040 11.860706 11.941506 11.371319 9.115535 4.346341 4.357617 9.562941 5.699628 2.519377 2.517141 0.000000 9.291093 8.579059 6.838535 6.436083 10.407405 4.588031 8.618031 8.101834 7.796284 10.030566 5.923448 8.442854 9.640154 3.447777 9.692616 7.350140 2.168337 3.928030 9.965603 7.720003 9.064602 1.095798 3.434778 2.182058 10.879712 9.572002 10.260887 10.314665 8.771978 4.634450 10.567238 6.400374 2.493067 5.018206 11.007764 7.101820 9.519149 0.000000 8.734790 6.010551 6.591425 4.790456 9.382861 4.662410 7.151819 7.364384 5.870216 8.515656 5.251556 5.344705 9.657996 3.435263 6.239982 4.203267 3.909536 2.164277 6.201241 4.153722 5.253977 3.433589 1.096243 2.178858 9.032337 6.982540 10.418098 10.243345 9.173134 5.488187 7.189258 3.746391 5.007177 2.501031 7.130436 3.618630 5.613581 4.346108 0.000000 10.015991 8.104328 7.627216 6.416960 10.907315 5.357337 8.816104 8.687452 7.691151 10.243202 6.417460 7.592147 10.674361 3.943017 8.612346 6.369295 3.443670 3.453663 8.583799 6.342534 7.529155 2.184098 2.185023 1.095021 10.915262 9.114462 11.381859 11.310477 9.974308 5.840508 9.576665 5.676189 4.347985 4.357687 9.531897 5.592307 7.783506 2.520288 2.518047 0.000000 C18H16N6 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 0 300.2327999999998 AuxInfo=1/0/N:13,21,24,19,20,22,23,15,16,17,18,10,12,14,7,9,8,11,5,2,6,4,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.2,23.2/rA:40NNN2N2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s1;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s10;s2;s13;s13;s13;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456538 0.1933588 0.1094258 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= 15576 NPrTT= 80752 LenC2= 13198 LenP2D= 41261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1022.35851144012 -1022.42130201275 -0.062790572635 -1022.64414566088 -0.222843648123 -1022.66300183225 -0.018856171369 -1022.68739722102 -0.024395388773 -1022.68987363616 -0.002476415144 -1022.69014918751 -0.000275551346 -1022.69016306649 -0.000013878981 -1022.69016950053 -0.000006434039 -1022.69024308372 -0.000073583197 -1022.69024314954 -0.000000065818 -1022.69024328215 -0.000000132608 -1022.69024343998 -0.000000157825 -1022.69024346335 -0.000000023377 -1022.69024346464 -0.000000001291 -1022.69024346471 -0.000000000066 -1022.69024346470 0.000000000006 -1022.69024346 17 1.017721592914e+03 -6.100632229266e+03 2.199055113632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.17D+03 2.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.98D+02 2.45D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.15D+00 8.72D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.16D-04 1.60D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.61D-07 3.91D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.63D-11 2.15D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.46D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.491 0.162 312.493 2.983 -19.773 103.437 776.071 7.387 592.514 8.788 -59.987 169.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4250.800S 2017-11-27T16:39:39.000+01:00 -14.07483 -14.05351 -14.03672 -14.03217 -14.00076 -14.00041 -10.01167 -10.00597 -9.97872 -9.96093 -9.95275 -9.93770 -9.93559 -9.92184 -9.91468 -9.91306 -9.90907 -9.90638 -9.90604 -9.90572 -9.90283 -9.90250 -9.89901 -9.89541 -0.97003 -0.93029 -0.89783 -0.85378 -0.81985 -0.77746 -0.77606 -0.76758 -0.72687 -0.68652 -0.68102 -0.67452 -0.67043 -0.64945 -0.62039 -0.59454 -0.57376 -0.56431 -0.55498 -0.54136 -0.52041 -0.51015 -0.50110 -0.48433 -0.47482 -0.45330 -0.44443 -0.44011 -0.43454 -0.43058 -0.40851 -0.40427 -0.40253 -0.39644 -0.38911 -0.38798 -0.38366 -0.37910 -0.36933 -0.36867 -0.35724 -0.35437 -0.33040 -0.32470 -0.31862 -0.31777 -0.30823 -0.29904 -0.28026 -0.26816 -0.26625 -0.24310 -0.23899 -0.23105 -0.22363 -0.22176 -0.21247 -0.19436 -0.17609 -0.07563 -0.04619 -0.04115 -0.03461 -0.02449 -0.01090 0.00509 0.03659 0.06994 0.08340 0.08696 0.09166 0.09512 0.10212 0.10512 0.11113 0.11587 0.12148 0.12292 0.12977 0.13304 0.13704 0.14269 0.14695 0.15256 0.16618 0.16797 0.17024 0.17161 0.17620 0.18501 0.18753 0.20481 0.21570 0.21824 0.22114 0.22173 0.22924 0.23289 0.23912 0.24304 0.25133 0.26132 0.26159 0.26951 0.27273 0.27547 0.27837 0.28528 0.28678 0.29631 0.30061 0.30410 0.31848 0.32100 0.32442 0.32950 0.33535 0.33924 0.34172 0.34448 0.34898 0.35198 0.35986 0.36341 0.36757 0.37528 0.37782 0.38340 0.38547 0.38832 0.39467 0.40199 0.40642 0.40739 0.41591 0.41763 0.42208 0.42490 0.43116 0.43837 0.44046 0.45168 0.45525 0.45855 0.46381 0.47424 0.48809 0.49162 0.49739 0.50629 0.51328 0.53430 0.54015 0.55113 0.55380 0.56732 0.57537 0.58631 0.59381 0.60352 0.61133 0.62096 0.62233 0.62757 0.63503 0.64128 0.64460 0.66041 0.68002 0.68887 0.69434 0.69964 0.70670 0.71227 0.71724 0.73065 0.76162 0.81271 0.82233 0.83387 0.85238 0.87008 0.88136 0.89012 0.90525 0.91649 0.91971 0.92546 0.93309 0.94830 0.96248 0.96843 0.98701 0.99352 1.01264 1.02470 1.03844 1.04904 1.06244 1.06352 1.06516 1.09622 1.11013 1.12588 1.13734 1.14297 1.15472 1.17263 1.19308 1.20290 1.22503 1.23311 1.27474 1.29915 1.34256 1.35101 1.39583 1.40662 1.43327 1.47064 1.49624 1.51687 1.53673 1.56370 22.27408 22.30643 22.37456 22.45996 22.54243 22.54607 22.55050 22.55828 22.56723 22.57523 22.60371 22.63566 22.64359 22.67369 22.68039 22.72604 22.77263 22.77999 31.45781 31.48899 31.49299 31.51139 31.56031 31.57269 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 N N N N N N C 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 -0.194492 -0.463500 -0.112427 -0.148503 -0.015368 -0.420868 -0.047050 0.165341 0.249140 -0.424341 0.005194 0.452765 -0.615901 0.444282 -0.456455 -0.323416 -0.451502 -0.318897 -0.200226 -0.226056 -0.259884 -0.200282 -0.227767 -0.265004 0.253888 0.315527 0.245232 0.245410 0.255156 0.325822 0.221942 0.306615 0.224696 0.295744 0.227234 0.230127 0.229882 0.224947 0.225707 0.227286 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 N N N N N N C C C C C C C C C C C C C C C C C C -0.194492 -0.147973 -0.112427 -0.148503 -0.015368 -0.095045 -0.047050 0.165341 0.249140 -0.170454 0.005194 0.452765 0.129898 0.444282 -0.234513 -0.016801 -0.226805 -0.023152 0.027008 0.004071 -0.030002 0.024665 -0.002061 -0.037718 0.00000 5.03540360e-02 1.98794375e-01 9.32534783e-03 3.91491225e+02 1.61934110e-01 3.12492626e+02 2.98268055e+00 -1.97734652e+01 1.03437357e+02 -5.4289 -3.6207 -0.0002 0.0007 0.0008 1.9638 23.2353 34.5728 39.3544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0950 34.5680 39.3503 44.4806 75.8900 89.2485 101.7077 110.4527 147.1158 167.5138 202.0329 211.5381 244.7706 249.9184 259.7359 273.5874 289.2482 341.3264 348.4530 405.3073 412.7892 496.0943 504.3091 506.9356 527.7115 556.2820 587.7007 594.8542 613.0050 614.1752 615.0845 644.7902 660.4699 691.8850 695.0627 699.7914 710.3535 724.5412 744.0946 761.5610 764.8261 778.0163 789.5352 817.1865 831.6017 842.0976 845.4273 867.9914 902.6730 918.6437 940.5253 965.0993 972.7060 983.9011 984.6120 988.3671 999.2667 1006.5879 1023.7767 1028.4480 1052.9917 1085.6889 1092.2750 1128.8243 1155.1364 1169.5130 1171.3810 1184.2719 1188.1799 1212.1745 1223.8523 1239.9900 1250.1807 1265.8744 1316.9749 1317.9160 1332.5709 1368.0625 1381.6541 1391.7009 1411.1307 1418.0383 1434.7166 1438.6134 1457.1102 1462.0872 1467.5957 1483.4713 1486.9606 1494.8713 1518.0478 1521.0646 1571.4572 1587.1018 1599.5005 1610.5894 1615.7957 1617.5389 3002.8013 3093.4423 3109.0240 3112.6752 3124.0337 3128.5367 3132.0372 3141.2272 3144.1848 3163.7644 3165.8178 3200.8802 3202.6081 3205.3921 3528.8449 3540.8233 3.6524 5.0700 4.8756 5.3780 4.1546 1.0843 4.9445 4.0600 5.0490 4.4479 5.4192 5.0949 5.1274 4.6911 4.9872 4.5533 5.4001 5.4417 7.0147 2.8936 3.0019 3.4441 2.9567 3.4706 7.5398 7.0676 5.2050 1.5146 6.3177 5.8062 6.4638 1.4813 5.4094 2.0263 4.7888 2.4618 4.2271 4.7312 6.9205 1.7493 1.7596 3.4672 6.4961 1.6964 1.3041 4.0819 1.3560 5.4648 1.4739 1.3906 3.7686 1.3675 1.3767 4.3315 3.6235 1.5705 3.6400 1.3436 2.2622 2.0335 3.7467 1.5918 1.7472 1.3082 2.0766 1.0593 1.0537 1.1080 1.1137 3.2070 2.1886 2.3205 4.6920 2.8642 2.5720 1.5403 2.2369 3.1415 6.9450 6.4339 3.5340 2.2992 2.0623 2.1861 2.5231 2.3306 1.0426 2.2905 1.7196 1.6856 2.2733 5.3114 5.3641 7.0331 4.4576 3.5594 5.7173 5.8483 1.0332 1.1025 1.0887 1.0878 1.1012 1.0871 1.0868 1.0936 1.0934 1.0999 1.0999 1.0939 1.0943 1.0970 1.0749 1.0755 0.0011 0.0036 0.0044 0.0063 0.0141 0.0051 0.0301 0.0292 0.0644 0.0735 0.1303 0.1343 0.1810 0.1726 0.1982 0.2008 0.2662 0.3735 0.5018 0.2801 0.3014 0.4994 0.4430 0.5255 1.2371 1.2886 1.0592 0.3158 1.3987 1.2904 1.4408 0.3628 1.3903 0.5715 1.3631 0.7103 1.2567 1.4633 2.2576 0.5978 0.6064 1.2365 2.3859 0.6675 0.5314 1.7055 0.5711 2.4258 0.7076 0.6914 1.9641 0.7505 0.7675 2.4705 2.0697 0.9039 2.1415 0.8021 1.3970 1.2673 2.4476 1.1055 1.2281 0.9822 1.6326 0.8536 0.8519 0.9155 0.9264 2.7764 1.9314 2.1022 4.3207 2.7042 2.6283 1.5762 2.3403 3.4642 7.8113 7.3420 4.1462 2.7240 2.5011 2.6656 3.1562 2.9354 1.3231 2.9699 2.2402 2.2192 3.0866 7.2403 7.8046 10.4377 6.7193 5.4399 8.7946 9.0155 5.4891 6.2161 6.2001 6.2098 6.3322 6.2690 6.2814 6.3577 6.3685 6.4866 6.4952 6.6035 6.6130 6.6410 7.8865 7.9446 0.2944 0.0554 0.0699 0.4914 0.1671 0.0660 0.1600 1.3488 1.2404 1.0106 0.8847 2.0206 4.1529 11.4412 1.2462 1.3245 2.3115 8.3575 1.2459 0.3556 0.0584 29.3542 2.9388 22.9571 9.0986 2.2767 11.5484 36.9491 1.7508 4.6348 2.3105 34.1032 11.0653 79.9499 25.4197 7.8138 17.4832 9.9654 18.8357 111.1955 35.6797 84.9906 1.0437 10.0693 1.5680 1.7442 0.0370 3.8105 24.2957 0.4998 25.6060 0.4625 0.0999 1.8506 0.8831 2.1088 1.6509 1.2361 3.0947 12.0946 33.6943 5.7857 6.5541 0.9802 22.6615 0.7264 0.0565 1.4329 9.6311 14.4892 0.2084 82.9671 7.5555 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