Gaussian 09 GINC-KIMIK2065 CBGUSER 000210891 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.6429999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,21,12,19,20,13,1,7,6,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:38ClNNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s8;s3s9;s2;s3s4s5;s12;s12;s14;s15;s16s17;s4s6;s5s6s7;s1s19;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25996.inp" -scrdir="/scratch/" chk=000210891.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210891 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 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 21 21 21 8 9 12 10 11 13 13 19 13 20 19 20 20 37 38 10 22 23 11 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 34 21 35 36 1.7835 1.5019 1.4895 1.434 1.4857 1.4918 1.3723 1.402 1.362 1.3916 1.3817 1.3659 1.3953 1.3783 1.0096 1.0081 1.5392 1.1153 1.1147 1.5374 1.1151 1.1162 1.1178 1.1153 1.1164 1.1155 1.4142 1.4118 1.3943 1.0861 1.3945 1.0889 1.3984 1.0901 1.3976 1.09 1.0861 1.5045 1.1122 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 13 13 19 20 20 37 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 8 8 26 3 3 3 9 9 28 2 2 14 3 3 4 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 4 4 6 5 5 6 1 1 1 19 19 35 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 12 12 11 13 13 19 20 20 37 38 38 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 4 5 5 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 6 21 21 6 7 7 19 35 36 35 36 36 112.4964 114.8971 117.7737 116.6143 122.2172 120.0426 115.9558 115.1525 115.2616 119.2811 119.6468 118.0909 113.128 106.6977 111.3555 108.926 109.1771 107.3445 113.4603 110.665 106.6099 109.5507 110.6412 105.5935 110.8902 110.7113 108.0818 109.5949 111.0338 106.4316 109.5856 108.8829 109.7885 111.0192 111.1225 106.3731 119.1163 121.7299 118.8891 117.6107 118.8531 123.4876 120.0114 120.8835 119.087 120.233 120.4356 119.3294 120.87 119.4081 119.7218 120.7186 119.4555 119.8256 119.2764 120.343 120.3804 125.3572 117.4622 117.1737 124.7238 117.8685 117.3784 108.5087 108.0943 108.1544 111.4138 111.3532 109.2039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 19 19 13 13 20 20 13 13 20 20 19 19 37 37 38 38 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 15 15 2 2 14 14 12 12 30 30 12 12 31 31 14 14 32 32 15 15 33 33 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 19 19 13 13 20 20 19 19 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 10 22 23 10 22 23 11 24 25 11 24 25 14 15 14 15 8 26 27 8 26 27 9 28 29 9 28 29 4 5 4 5 3 5 6 21 3 4 6 7 4 21 5 7 5 6 5 6 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 1 35 36 1 35 36 -13.0504 -132.8085 110.3531 -151.4892 88.7526 -28.0857 -43.2889 -166.901 78.7486 93.8583 -29.7539 -144.1043 -37.4035 148.5733 -173.5559 12.4209 -40.3233 -162.1985 81.5973 127.5374 5.6622 -110.542 -13.5869 -135.192 108.724 178.2732 56.6681 -59.4159 -173.82 8.6254 -6.3637 176.0816 -175.2274 2.2045 -2.676 178.3099 177.176 -0.2258 -1.5752 176.3971 1.0756 -179.9077 1.2136 -176.7677 171.0124 -10.8644 10.9081 -170.9687 55.5199 178.0457 -64.6585 173.9924 -63.4818 53.814 -69.0763 53.4495 170.7453 58.13 178.4422 -63.3819 -177.6512 -57.3389 60.8369 -61.6368 58.6754 176.8513 -174.2617 4.1787 -0.0671 178.3733 173.966 -5.5224 -0.0704 -179.5588 -0.0617 179.8111 -178.5301 1.3427 0.3395 -179.8699 179.8335 -0.3758 0.3256 -179.8517 -179.5468 0.2759 -0.4646 179.7127 179.7455 -0.0772 -84.7277 156.3846 34.1976 96.1761 -22.7116 -144.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11383 LenP2D= 35942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.62D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00181 0.00223 0.00397 0.00578 0.00729 0.01535 0.01666 0.01806 0.01844 0.01933 0.01970 0.01990 0.02026 0.02059 0.02091 0.02111 0.02125 0.02135 0.02138 0.02146 0.02349 0.02465 0.02822 0.03557 0.04052 0.04225 0.04984 0.05223 0.05412 0.05559 0.05766 0.06086 0.06843 0.07530 0.07586 0.08969 0.09037 0.09162 0.09263 0.09446 0.10722 0.12402 0.14800 0.15569 0.15855 0.15990 0.16000 0.16003 0.16011 0.16084 0.16165 0.19419 0.20250 0.20878 0.21860 0.21929 0.22321 0.22501 0.24055 0.24775 0.24827 0.24995 0.25020 0.25087 0.25371 0.25922 0.26371 0.26698 0.27803 0.30604 0.31214 0.31640 0.31820 0.31903 0.31931 0.31953 0.32059 0.32230 0.32299 0.32395 0.32451 0.32611 0.33445 0.33673 0.34798 0.34818 0.34917 0.35278 0.35445 0.39585 0.39878 0.42521 0.42951 0.43640 0.45248 0.45565 0.45599 0.46089 0.46364 0.46741 0.47368 0.47661 0.49780 0.50518 0.51669 0.52040 0.54010 RFO step: Lambda=-2.22625776D-08. 1 2 3 0.00428935 0.00000716 0.00000000 0.00000193 0.00000066 0.00000066 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 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 3.58822 2.78397 2.79208 2.65439 2.79804 2.79229 2.58948 2.62025 2.57283 2.60181 2.58460 2.57916 2.61550 2.58689 1.92184 1.92129 2.91006 2.08716 2.10277 2.90732 2.09292 2.10126 2.08602 2.09400 2.08058 2.09504 2.70337 2.70394 2.66373 2.06849 2.66340 2.06795 2.67239 2.07211 2.67213 2.07203 2.06869 2.84114 2.07283 2.07340 2.04404 2.12854 2.10987 2.05075 2.10301 2.12728 2.00306 2.00159 1.98933 2.07277 2.08623 2.12361 1.94630 1.90622 1.95324 1.86888 1.91555 1.87010 1.93254 1.91053 1.94866 1.88520 1.91099 1.87394 1.92904 1.90557 1.91542 1.92421 1.92147 1.86709 1.92624 1.88521 1.92228 1.93568 1.91546 1.87822 2.12148 2.10669 2.05501 2.05704 2.05150 2.17465 2.10724 2.10312 2.07239 2.10763 2.09999 2.07520 2.11416 2.07586 2.09308 2.11385 2.07604 2.09323 2.06842 2.10719 2.10757 2.20312 2.04220 2.03787 2.19422 2.05592 2.03304 1.91703 1.83716 1.83476 1.94398 1.94810 1.97557 -0.61260 -2.67466 1.54072 2.56968 0.50762 -1.56019 -0.35643 -2.43294 1.77773 2.74494 0.66843 -1.40409 0.20392 -2.93937 -2.89548 0.24442 -0.31439 -2.43382 1.80809 2.89630 0.77687 -1.26440 -0.64531 -2.76411 1.47234 2.42616 0.30736 -1.73937 3.12688 -0.01534 0.05747 -3.08475 -3.13777 0.00451 -0.02680 3.11672 -3.12494 0.01597 -0.01826 3.12649 0.02486 -3.11865 -0.00038 3.13809 3.11641 -0.02232 0.01039 -3.12833 0.96812 3.07649 -1.15078 3.05246 -1.12236 0.93356 -1.20648 0.90189 2.95781 1.00302 3.09157 -1.11868 3.09477 -1.09986 0.97307 -1.15299 0.93556 3.00850 -3.13273 0.04112 0.01051 -3.09883 3.14005 0.02788 -0.00317 -3.11535 -0.00981 -3.13741 3.10008 -0.02751 -0.00509 -3.13527 3.10750 -0.02268 0.00142 -3.13750 3.12888 -0.01004 0.00600 -3.13827 3.13607 -0.00820 -1.53177 2.72305 0.49610 1.61156 -0.41680 -2.64375 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00011 0.00002 0.00005 -0.00014 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00010 -0.00007 0.00002 0.00000 0.00007 -0.00003 0.00007 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00025 -0.00018 -0.00015 -0.00015 0.00025 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00010 0.00003 0.00007 -0.00018 0.00004 -0.00008 -0.00017 0.00010 -0.00012 0.00020 -0.00004 0.00005 -0.00010 0.00031 -0.00014 -0.00012 0.00013 -0.00007 -0.00010 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0.00007 0.00002 -0.00007 0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00007 0.00001 -0.00042 -0.00042 -0.00038 -0.00045 -0.00046 -0.00042 -0.00002 -0.00008 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00001 -0.00004 0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00009 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00003 -0.00003 -0.00007 0.00007 0.00009 -0.00007 0.00001 0.00018 0.00018 0.00020 0.00076 0.00076 0.00077 -0.00026 -0.00019 -0.00022 -0.00083 -0.00076 -0.00080 -0.00027 -0.00013 0.00033 0.00047 -0.00036 -0.00032 -0.00032 -0.00028 -0.00025 -0.00024 0.00028 0.00030 0.00029 0.00020 0.00022 0.00021 -0.00007 -0.00009 0.00001 -0.00001 -0.00018 -0.00016 -0.00002 0.00033 0.00013 0.00011 0.00011 -0.00005 0.00020 -0.00015 -0.00025 -0.00010 0.00015 0.00000 -0.00002 -0.00017 0.00016 0.00016 0.00014 0.00015 0.00015 0.00013 0.00016 0.00015 0.00014 0.00006 0.00005 0.00008 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00012 -0.00013 0.00000 0.00001 0.00013 0.00015 0.00003 0.00003 0.00005 0.00005 -0.00006 -0.00003 -0.00008 -0.00005 0.00005 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00006 -0.00001 -0.00215 -0.00211 -0.00213 -0.00184 -0.00179 -0.00182 -0.00002 -0.00018 0.00011 0.00000 0.00004 -0.00017 0.00000 0.00004 -0.00001 -0.00004 0.00006 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00009 -0.00004 0.00003 0.00003 0.00006 -0.00003 0.00007 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00016 0.00016 -0.00009 -0.00019 -0.00015 0.00027 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00009 0.00002 0.00007 -0.00017 0.00007 -0.00009 -0.00019 0.00009 -0.00009 0.00016 -0.00001 0.00007 -0.00011 0.00032 -0.00013 -0.00015 0.00016 -0.00009 -0.00010 -0.00015 0.00003 0.00003 0.00007 0.00013 0.00013 -0.00013 0.00000 0.00011 -0.00013 0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00007 0.00000 -0.00005 0.00005 -0.00001 -0.00008 0.00009 0.00009 -0.00008 -0.00002 -0.00286 -0.00272 -0.00266 -0.00055 -0.00041 -0.00035 0.00296 0.00283 0.00274 0.00069 0.00055 0.00047 -0.00120 -0.00107 0.00119 0.00132 0.00355 0.00360 0.00359 0.00451 0.00455 0.00455 -0.00346 -0.00334 -0.00342 -0.00444 -0.00432 -0.00440 -0.00059 -0.00057 0.00043 0.00045 -0.00029 -0.00031 0.00011 0.00043 0.00017 0.00019 0.00015 0.00002 0.00018 -0.00014 -0.00032 -0.00019 0.00019 0.00007 -0.00012 -0.00025 -0.00048 -0.00025 -0.00034 -0.00051 -0.00027 -0.00037 -0.00068 -0.00044 -0.00054 0.00007 -0.00016 0.00005 0.00016 -0.00007 0.00015 0.00032 0.00009 0.00031 0.00010 0.00009 -0.00002 -0.00004 -0.00013 -0.00010 0.00000 0.00002 0.00003 0.00002 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00257 -0.00253 -0.00252 -0.00229 -0.00225 -0.00224 3.58820 2.78379 2.79219 2.65439 2.79809 2.79212 2.58948 2.62029 2.57282 2.60177 2.58465 2.57917 2.61543 2.58687 1.92184 1.92129 2.91014 2.08712 2.10280 2.90734 2.09298 2.10122 2.08610 2.09397 2.08056 2.09505 2.70337 2.70394 2.66373 2.06850 2.66340 2.06795 2.67238 2.07212 2.67213 2.07203 2.06869 2.84113 2.07284 2.07339 2.04389 2.12870 2.10978 2.05056 2.10286 2.12755 2.00304 2.00157 1.98935 2.07278 2.08623 2.12362 1.94639 1.90624 1.95331 1.86872 1.91562 1.87001 1.93235 1.91061 1.94857 1.88536 1.91097 1.87400 1.92893 1.90589 1.91528 1.92406 1.92163 1.86700 1.92615 1.88507 1.92230 1.93571 1.91553 1.87834 2.12161 2.10656 2.05501 2.05715 2.05137 2.17467 2.10723 2.10317 2.07235 2.10764 2.09993 2.07524 2.11417 2.07586 2.09307 2.11384 2.07605 2.09324 2.06842 2.10718 2.10759 2.20312 2.04213 2.03794 2.19422 2.05587 2.03309 1.91702 1.83709 1.83485 1.94408 1.94802 1.97555 -0.61546 -2.67738 1.53807 2.56913 0.50721 -1.56053 -0.35347 -2.43011 1.78047 2.74563 0.66898 -1.40362 0.20272 -2.94044 -2.89428 0.24575 -0.31083 -2.43022 1.81168 2.90081 0.78142 -1.25986 -0.64877 -2.76745 1.46892 2.42172 0.30304 -1.74378 3.12630 -0.01591 0.05791 -3.08430 -3.13806 0.00419 -0.02669 3.11714 -3.12477 0.01616 -0.01811 3.12650 0.02504 -3.11878 -0.00070 3.13791 3.11660 -0.02225 0.01027 -3.12858 0.96764 3.07624 -1.15113 3.05195 -1.12264 0.93318 -1.20715 0.90145 2.95727 1.00309 3.09141 -1.11862 3.09493 -1.09993 0.97322 -1.15267 0.93566 3.00881 -3.13263 0.04121 0.01049 -3.09887 3.13992 0.02777 -0.00317 -3.11533 -0.00978 -3.13739 3.10013 -0.02748 -0.00507 -3.13527 3.10749 -0.02270 0.00140 -3.13750 3.12887 -0.01002 0.00600 -3.13829 3.13608 -0.00821 -1.53434 2.72052 0.49358 1.60927 -0.41905 -2.64599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.017031 0.004290 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.675519e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 21 21 21 8 9 12 10 11 13 13 19 13 20 19 20 20 37 38 10 22 23 11 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 34 21 35 36 1.8988 1.4732 1.4775 1.4046 1.4807 1.4776 1.3703 1.3866 1.3615 1.3768 1.3677 1.3648 1.3841 1.3689 1.017 1.0167 1.5399 1.1045 1.1127 1.5385 1.1075 1.1119 1.1039 1.1081 1.101 1.1086 1.4306 1.4309 1.4096 1.0946 1.4094 1.0943 1.4142 1.0965 1.414 1.0965 1.0947 1.5035 1.0969 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 13 13 19 20 20 37 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 8 8 26 3 3 3 9 9 28 2 2 14 3 3 4 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 4 4 6 5 5 6 1 1 1 19 19 35 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 12 12 11 13 13 19 20 20 37 38 38 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 4 5 5 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 6 21 21 6 7 7 19 35 36 35 36 36 117.1151 121.9563 120.8869 117.4993 120.4936 121.884 114.7669 114.6826 113.9802 118.761 119.5323 121.6742 111.5148 109.2184 111.9122 107.0792 109.753 107.149 110.7266 109.4651 111.6497 108.0139 109.4915 107.3687 110.5259 109.181 109.7453 110.249 110.0921 106.9762 110.3656 108.0147 110.1384 110.9066 109.7478 107.6139 121.5516 120.7047 117.7436 117.8595 117.5423 124.5982 120.7359 120.4996 118.7393 120.7582 120.3204 118.9004 121.1323 118.9382 119.9246 121.1148 118.9486 119.9334 118.5118 120.7333 120.7547 126.2294 117.0092 116.7613 125.7195 117.7954 116.4849 109.8377 105.2617 105.1241 111.3821 111.6177 113.1916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 19 19 13 13 20 20 13 13 20 20 19 19 37 37 38 38 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 15 15 2 2 14 14 12 12 30 30 12 12 31 31 14 14 32 32 15 15 33 33 4 4 4 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 19 19 13 13 20 20 19 19 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 10 22 23 10 22 23 11 24 25 11 24 25 14 15 14 15 8 26 27 8 26 27 9 28 29 9 28 29 4 5 4 5 3 5 6 21 3 4 6 7 4 21 5 7 5 6 5 6 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 1 35 36 1 35 -35.0995 -153.2468 88.2768 147.2316 29.0843 -89.3921 -20.4219 -139.3971 101.8564 157.2734 38.2982 -80.4483 11.6835 -168.4134 -165.8986 14.0045 -18.0131 -139.4477 103.596 165.9458 44.5112 -72.445 -36.9738 -158.3717 84.3588 139.0086 17.6107 -99.6588 179.1571 -0.879 3.2931 -176.7431 -179.7808 0.2582 -1.5356 178.5747 -179.0459 0.9153 -1.0465 179.1345 1.4246 -178.6854 -0.0216 179.7995 178.5572 -1.2787 0.5955 -179.2404 55.4692 176.2697 -65.9349 174.8929 -64.3066 53.4888 -69.126 51.6746 169.4699 57.4688 177.134 -64.0955 177.3174 -63.0174 55.753 -66.0614 53.6038 172.3743 -179.4922 2.3559 0.602 -177.55 179.9116 1.5971 -0.1817 -178.4962 -0.5623 -179.7603 177.6217 -1.5763 -0.2915 -179.6375 178.0466 -1.2994 0.0812 -179.7653 179.2714 -0.5751 0.3441 -179.8094 179.6836 -0.4698 -87.7638 156.0193 28.4245 92.3358 -23.8811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,21,12,19,20,13,1,7,6,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:38ClNNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s8;s3s9;s2;s3s4s5;s12;s12;s14;s15;s16s17;s4s6;s5s6s7;s1s19;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.948017 0.000000 5.624670 2.898876 0.000000 3.484828 5.054984 2.361368 0.000000 5.185270 5.024963 2.349065 2.446674 0.000000 3.533210 6.992604 4.123986 2.431641 2.448792 0.000000 5.664231 7.310011 4.690465 4.105992 2.343231 2.340829 0.000000 8.051428 1.473211 2.482482 4.825368 4.254943 6.447992 6.439487 0.000000 6.709589 1.477507 2.476395 4.133864 4.718330 6.289153 7.030153 2.517449 0.000000 6.929319 2.491138 1.480660 3.732153 2.758903 5.042086 4.936155 1.539936 2.837367 0.000000 5.733800 2.481717 1.477614 2.799778 3.727278 5.060235 6.031693 2.740099 1.538485 2.529055 0.000000 9.174247 1.404642 4.300394 6.423922 6.372787 8.376453 8.617904 2.516714 2.507350 3.752378 3.774602 0.000000 4.636194 4.251738 1.370292 1.386575 1.376818 2.753725 3.566887 3.762210 3.668469 2.475719 2.489981 5.645899 0.000000 10.420292 2.474361 5.212829 7.470264 7.126762 9.293252 9.284016 2.943844 3.817085 4.376246 4.880394 1.430563 6.561847 0.000000 9.377679 2.464324 5.158408 7.029869 7.266333 9.084187 9.512358 3.819158 2.909952 4.847442 4.398112 1.430862 6.433717 2.449417 0.000000 11.640679 3.758987 6.581595 8.806479 8.498128 10.662098 10.634939 4.349169 4.967190 5.752921 6.159847 2.468730 7.931469 1.409584 2.817627 0.000000 10.724968 3.752530 6.539201 8.438760 8.616164 10.482651 10.835533 4.979434 4.314198 6.117730 5.786972 2.469114 7.827170 2.818146 1.409411 2.430719 0.000000 11.797903 4.276563 7.169148 9.253450 9.181098 11.219546 11.363473 5.213108 5.187672 6.517858 6.560843 2.871954 8.505729 2.459271 2.458792 1.414165 1.414031 0.000000 2.793468 6.359086 3.568923 1.361484 2.740658 1.364834 3.551174 6.030083 5.459239 4.790140 4.159967 7.734241 2.314721 8.758668 8.334986 10.105858 9.743864 10.566950 0.000000 4.664607 6.343163 3.564363 2.737226 1.367709 1.384062 1.368923 5.613606 5.896926 4.126172 4.800355 7.701890 2.310622 8.490270 8.534236 9.860578 9.899707 10.516277 2.305183 0.000000 1.898805 7.425433 4.805004 2.444019 4.243924 2.443584 4.784052 7.265944 6.346640 6.143754 5.056731 8.758100 3.693593 9.865386 9.214569 11.176223 10.610060 11.531970 1.503468 3.684859 0.000000 8.957574 2.112207 3.410980 5.764840 4.828928 7.168332 6.834238 1.104476 3.401142 2.142500 3.816401 2.644444 4.589029 2.611101 4.006513 3.929678 4.962146 4.951315 6.898533 6.188008 8.204419 0.000000 8.339899 2.152221 2.813316 4.968429 4.573405 6.634023 6.722919 1.112736 3.045798 2.183535 2.924434 3.063802 4.018585 3.266439 4.395447 4.642694 5.488812 5.610832 6.168991 5.872174 7.344546 1.784041 0.000000 7.075590 2.121372 3.417606 4.762188 5.696307 7.063024 8.006327 3.351058 1.107523 3.889269 2.155784 2.675915 4.538898 4.004236 2.686181 4.968236 3.989137 4.982589 6.092227 6.813320 6.783910 4.203825 3.673449 0.000000 6.368737 2.152129 2.777365 4.195653 4.693587 6.182655 6.888656 3.145468 1.111937 3.120296 2.178290 2.985563 3.749286 4.351775 3.087028 5.401254 4.455098 5.464079 5.413998 5.798827 6.291295 3.866227 3.900805 1.788368 0.000000 7.291042 3.441898 2.117762 4.011955 2.521895 4.892224 4.429030 2.183259 3.888960 1.103877 3.355613 4.625882 2.677753 5.011904 5.827059 6.386026 7.040509 7.298518 4.875926 3.819963 6.305276 2.507044 2.470873 4.902345 4.215026 0.000000 6.983514 2.802532 2.128105 4.133321 2.912481 5.209601 4.893515 2.184420 3.113753 1.108099 3.144217 3.891682 2.871134 4.565613 4.828579 5.845215 6.054233 6.505173 5.079583 4.216618 6.452044 2.435189 3.097968 4.215660 3.015458 1.777840 0.000000 4.808157 3.439463 2.098043 2.325815 3.921402 4.724152 6.075249 3.820914 2.188157 3.411270 1.100998 4.643409 2.566907 5.851316 5.025890 7.069570 6.407160 7.326707 3.629679 4.755110 4.282163 4.878967 4.009880 2.520839 2.485591 4.186970 3.877649 0.000000 6.346165 2.769929 2.130832 3.300937 4.285053 5.549991 6.546459 2.868545 2.179139 3.001063 1.108649 3.949827 3.084807 4.870919 4.688575 6.142769 5.997734 6.641843 4.622376 5.327941 5.428783 3.965492 2.622461 2.459423 3.093991 3.624835 3.853522 1.783262 0.000000 10.537633 2.733275 5.073552 7.386132 6.818834 9.064255 8.892192 2.620891 4.182641 4.081739 4.958655 2.198668 6.380558 1.094599 3.451652 2.160747 3.911917 3.438183 8.629845 8.181088 9.811244 2.090024 2.738982 4.527677 4.813595 4.499544 4.403463 6.013577 4.837499 0.000000 8.607614 2.713487 4.966477 6.567344 7.059250 8.665634 9.290476 4.169015 2.572020 4.925357 4.082718 2.196779 6.133816 3.450376 1.094313 3.911391 2.162117 3.438764 7.840005 8.244826 8.608342 4.551483 4.796831 2.209089 2.504793 5.986651 4.848587 4.496975 4.525913 4.373636 0.000000 12.575739 4.636014 7.347573 9.624576 9.160644 11.397719 11.225786 4.979794 5.932939 6.404496 7.025462 3.453757 8.684874 2.164493 3.914059 1.096516 3.428956 2.179295 10.906217 10.528328 12.023530 4.406799 5.156839 5.975396 6.407989 6.899340 6.527195 7.985540 6.929235 2.466602 5.007896 0.000000 11.024749 4.626479 7.278884 9.016993 9.352499 11.094399 11.559087 5.940680 4.937661 6.979798 6.436084 3.454122 8.512853 3.914552 2.164414 3.429016 1.096471 2.179232 10.300408 10.590610 11.069963 5.982335 6.475333 4.480363 4.937544 7.953559 6.853896 6.917407 6.702714 5.008366 2.469095 4.342638 0.000000 12.826097 5.371263 8.263201 10.338201 10.260694 12.306731 12.424862 6.281892 6.254379 7.592676 7.639723 3.966657 9.597689 3.451772 3.451502 2.186440 2.186547 1.094704 11.651788 11.596352 12.600965 5.961056 6.651715 5.992083 6.494739 8.351975 7.550724 8.382638 7.702437 4.338799 4.340139 2.520648 2.520984 0.000000 2.430047 8.384462 5.661533 3.337280 4.758876 2.567491 4.803313 8.108935 7.371304 6.925078 6.037646 9.741206 4.454190 10.798920 10.255777 12.134311 11.656818 12.544549 2.160116 3.931121 1.096893 9.011789 8.140177 7.839369 7.330654 6.949264 7.238655 5.324518 6.347526 10.679295 9.676412 12.948911 12.140539 13.620717 0.000000 2.428260 7.272939 4.849024 2.591554 4.765151 3.327395 5.630290 7.213601 6.134746 6.276806 4.810509 8.565714 3.953834 9.683673 8.979866 10.967058 10.354291 11.288741 2.163266 4.438939 1.097196 8.224120 7.183929 6.416578 6.210780 6.510704 6.713618 3.964768 5.022139 9.659954 8.367241 11.823064 10.793243 12.344631 1.831642 0.000000 5.665296 8.268452 5.581571 4.672081 3.262753 2.499846 1.016995 7.431621 7.907687 5.927143 6.858360 9.589041 4.369273 10.285811 10.446812 11.638504 11.782114 12.345896 3.849828 2.061056 4.845408 7.848194 7.689953 8.850507 7.734963 5.432316 5.879134 6.793337 7.363283 9.902088 10.176302 12.239113 12.477865 13.409268 4.650040 5.779673 0.000000 6.542910 7.177353 4.798988 4.700183 2.528886 3.270386 1.016704 6.198420 7.094058 4.731267 6.231436 8.417548 3.890697 8.961370 9.380440 10.282757 10.649882 11.076364 4.368961 2.068744 5.693828 6.436322 6.526308 8.128782 6.958771 4.107994 4.604662 6.436707 6.744217 8.511052 9.256096 10.805889 11.418346 12.115216 5.782291 6.488060 1.775902 0.000000 0.6286900 0.1055486 0.0936921 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11123 LenP2D= 35101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.25D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1330.72344281368 -1330.78100477378 -0.057561960100 -1330.98207297483 -0.201068201050 -1330.97146044765 0.010612527178 -1331.02071385594 -0.049253408287 -1331.02515547319 -0.004441617253 -1331.02545877850 -0.000303305305 -1331.02553841124 -0.000079632740 -1331.02554146566 -0.000003054421 -1331.02565421962 -0.000112753957 -1331.02565776922 -0.000003549609 -1331.02565615803 0.000001611190 -1331.02565822584 -0.000002067807 -1331.02565826863 -0.000000042792 -1331.02565826968 -0.000000001045 -1331.02565826981 -0.000000000128 -1331.02565826985 -0.000000000047 -1331.02565826990 -0.000000000042 -1331.02565827 18 1.325678963292e+03 -6.530828024063e+03 2.168916426785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -3.01316926e-01 -1.22656243e+00 2.04946057e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018356891 0.020372844 -0.031293227 0.009354220 0.012866318 0.017477005 -0.002787384 -0.003139199 0.009170917 -0.008970508 -0.004221675 -0.004786587 0.002976634 0.005148660 0.002576602 0.002708996 -0.008612770 -0.000817919 -0.001982161 0.010079374 -0.005386415 -0.009290444 -0.009861039 -0.006401515 -0.004118550 -0.001287629 -0.013609758 0.004427481 -0.004170417 -0.007395322 0.007108236 0.007144267 0.000794603 0.008898061 -0.006931668 -0.018626083 0.018933923 0.000214064 0.002002957 0.002522523 -0.003776531 0.000846631 0.002895434 0.003979199 -0.003325869 -0.004303472 -0.006962807 0.006230096 -0.002426083 0.009762107 0.001228971 -0.008995438 0.002758167 0.006229417 -0.008366836 -0.015341804 0.004913906 -0.010592433 0.009572930 0.000052379 -0.012584452 -0.008413461 0.036590553 0.006156270 -0.000219714 0.003246259 -0.000507988 0.002522921 -0.002850317 0.006629554 -0.010161217 -0.000066265 0.002468442 0.003921966 0.005217361 -0.001970965 0.011710654 -0.001226099 -0.002094266 -0.001112676 0.004290810 -0.004009239 -0.004705253 0.002909145 0.000229517 -0.002073669 -0.004291022 0.001760793 -0.004848183 -0.001168225 -0.001115581 0.003303140 0.001132142 -0.002029138 -0.003147516 0.001857998 -0.000754521 0.004134122 0.000308818 -0.004935875 0.001631316 0.003331872 -0.005849143 -0.002183570 -0.006845345 0.003195035 -0.005899821 -0.004496134 0.006405131 0.004438092 0.004773689 -0.007342665 -0.006489524 -0.002596027 0.036590553 0.008203294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1331.04309297812 -1331.04337209674 -0.000279118619 -1331.04337206937 0.000000027373 -1331.04348432854 -0.000112259171 -1331.04348296932 0.000001359225 -1331.04348610137 -0.000003132053 -1331.04348720845 -0.000001107082 -1331.04348735204 -0.000000143591 -1331.04348735418 -0.000000002133 -1331.04348735459 -0.000000000419 -1331.04348735463 -0.000000000037 -1331.04348735463 -0.000000000003 -1331.04348735 12 1.325579180610e+03 -6.481840521021e+03 2.144410839567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.681545 -14.044077 -14.029010 -14.020684 -14.002740 -14.001293 -14.000491 -10.017832 -10.011532 -9.986587 -9.953610 -9.947416 -9.946243 -9.944391 -9.943986 -9.943895 -9.899070 -9.898703 -9.895356 -9.894481 -9.889165 -9.159993 -6.986227 -6.972040 -6.971676 -0.954133 -0.902457 -0.872300 -0.859226 -0.817726 -0.795338 -0.760551 -0.758503 -0.721047 -0.696858 -0.668315 -0.657945 -0.644212 -0.619876 -0.597080 -0.575238 -0.544104 -0.538662 -0.529038 -0.514751 -0.493475 -0.478446 -0.470309 -0.464718 -0.450913 -0.433857 -0.424753 -0.419723 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57.407716 57.412133 57.405905 57.408130 57.384055 57.383387 57.383301 57.390665 57.396827 57.380955 80.072473 80.074896 80.072076 80.071875 80.069896 80.070294 561.716914 1.325579180610D+03 PT13572.600S 2017-11-20T13:01:21.000+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 Cl N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.005204 -0.149584 -0.113734 -0.086858 -0.151144 -0.097916 -0.571420 -0.384648 -0.488896 -0.435353 -0.339496 0.459396 0.143068 -0.360980 -0.367145 -0.232997 -0.247627 -0.263629 0.159662 0.016482 -0.735192 0.222401 0.229090 0.222733 0.237176 0.276623 0.225886 0.246031 0.247805 0.244402 0.205762 0.225098 0.225023 0.231345 0.279852 0.274134 0.333511 0.326342 0.00000 -14.00129 -14.00049 -10.01783 -10.01153 -9.98659 -9.95361 -9.94742 -9.94624 -9.94439 -9.94399 -9.94389 -9.89907 -9.89870 -9.89536 -9.89448 -9.88916 -9.15999 -6.98623 -6.97204 -6.97168 -0.95413 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68154 -14.04408 -14.02901 -14.02068 -14.00274 -14.00129 -14.00049 -10.01783 -10.01153 -9.98659 -9.95361 -9.94742 -9.94624 -9.94439 -9.94399 -9.94389 -9.89907 -9.89870 -9.89536 -9.89448 -9.88916 -9.15999 -6.98623 -6.97204 -6.97168 -0.95413 -0.90246 -0.87230 -0.85923 -0.81773 -0.79534 -0.76055 -0.75850 -0.72105 -0.69686 -0.66832 -0.65795 -0.64421 -0.61988 -0.59708 -0.57524 -0.54410 -0.53866 -0.52904 -0.51475 -0.49348 -0.47845 -0.47031 -0.46472 -0.45091 -0.43386 -0.42475 -0.41972 -0.39770 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-0.00655 -0.00327 -0.00266 0.00077 -0.00043 -0.00005 -0.00941 -0.00602 -0.00250 -0.02645 0.00317 -0.01402 0.00435 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22403 0.97409 1.01225 1.08342 0.93002 1.80318 1.79825 1.78571 0.22785 0.22832 0.22917 0.92278 0.85881 0.70091 0.98990 0.90750 0.64287 1.15906 0.83121 0.80408 0.71154 0.94139 0.97213 1.18785 0.10554 0.10538 0.36012 1.15913 0.83111 0.81859 0.68618 0.95555 0.96044 1.17570 0.08401 0.06742 0.38774 1.15971 0.83033 0.88201 0.74514 0.95230 1.06818 0.92452 -0.00729 0.23890 0.31878 1.15964 0.83043 0.87639 0.73057 0.97078 1.05181 0.93987 0.03793 0.20733 0.31734 1.15974 0.83034 0.88685 0.73760 1.11450 0.90684 0.91525 0.30809 -0.06610 0.30629 1.15907 0.83133 0.82472 0.72045 0.99953 0.97470 1.18076 0.19187 0.19206 0.50774 1.17428 0.81421 0.72767 0.66517 0.88279 0.84689 0.91750 0.08789 0.11813 0.18399 1.17429 0.81424 0.73034 0.64735 0.85850 0.85411 0.93012 0.06958 0.11967 0.18633 1.17430 0.81420 0.73278 0.63632 0.85130 0.83630 0.95422 0.04878 0.10434 0.20771 1.17427 0.81418 0.72934 0.66686 0.89043 0.82335 0.93556 0.07957 0.11483 0.18677 1.17442 0.81413 0.76801 0.29504 0.82859 0.89786 0.84086 -0.08618 -0.03742 0.06475 1.17438 0.81430 0.78185 0.22664 0.87350 0.87845 0.79623 -0.01927 0.14576 0.18376 1.17432 0.81415 0.74560 0.53008 0.91160 0.87757 0.84523 0.04415 0.20076 0.22974 1.17432 0.81415 0.74608 0.53230 0.92358 0.87639 0.83471 0.04640 0.19495 0.22236 1.17443 0.81412 0.75519 0.52913 0.91871 0.86836 0.81235 0.04116 0.13861 0.17622 1.17443 0.81411 0.75489 0.53200 0.91495 0.87047 0.81421 0.00180 0.14896 0.20314 1.17437 0.81422 0.75009 0.52495 0.92942 0.86073 0.82719 0.15001 0.07549 0.16284 1.17447 0.81415 0.78504 0.28929 0.87948 0.89841 0.75435 0.07230 -0.06147 0.21986 1.17444 0.81428 0.78655 0.21655 0.88346 0.87017 0.77438 0.21123 0.07163 0.17706 1.17442 0.81403 0.73042 0.86651 0.97253 0.88603 0.74740 0.23541 0.15815 0.11435 0.51305 0.25521 0.51312 0.27026 0.51231 0.25723 0.51260 0.26498 0.50938 0.24325 0.51119 0.25141 0.50525 0.21158 0.51303 0.26266 0.51852 0.25698 0.51886 0.24410 0.51688 0.26492 0.51682 0.26408 0.51612 0.25830 0.50724 0.21234 0.50752 0.21616 0.48667 0.17336 0.48811 0.17916 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 Cl N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.062874 -0.178307 -0.125876 -0.112575 -0.122078 -0.099391 -0.582241 -0.418522 -0.384540 -0.360253 -0.415174 0.439944 0.144398 -0.373220 -0.365243 -0.228273 -0.228954 -0.269307 0.174123 0.020259 -0.699246 0.231739 0.216615 0.230464 0.222421 0.247369 0.237402 0.283162 0.224313 0.224503 0.237040 0.218191 0.219100 0.225585 0.280424 0.276323 0.339971 0.332725 0.00000 -8.13270717e-02 -1.30484482e+00 7.00270094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2067 -3.3166 1.7799 3.7697 -139.1264 -119.7160 -132.3769 -15.1353 5.8910 2.3727 -8.7200 10.6904 -1.9704 -15.1353 5.8910 2.3727 -81.5335 -113.1683 44.9813 -10.5911 -107.9415 43.0412 -31.5573 -19.7297 15.5106 59.4650 -11867.2562 -1739.1356 -508.5328 -710.7147 457.5798 -577.8604 236.9025 242.6685 170.1622 -2152.6687 -2213.7672 -387.6082 134.3222 92.0505 -122.5221 0 -1331.0434874 3.795E-9 1.062E-5 -6.483096,7.9480579,-1.4649618,-11.2527331,4.3798363,1.7640783 C01 [X(C14H17Cl1N6)] -0.0813271 -1.3048448 0.7002701 @ 0.000009853 -0.000003556 -0.000000739 0.000000236 0.000003689 -0.000004702 0.000022265 0.000024984 0.000011377 0.000005699 0.000003580 0.000015481 -0.000011977 -0.000003156 0.000000685 -0.000011833 -0.000016081 0.000013016 -0.000006185 0.000000547 0.000007260 0.000022487 0.000027413 0.000009081 0.000007058 -0.000020431 -0.000010935 -0.000009601 0.000006247 0.000001425 -0.000020286 -0.000034026 0.000007776 -0.000013264 0.000001895 0.000015377 -0.000001327 -0.000010803 -0.000004276 0.000017774 0.000004700 -0.000009531 -0.000005488 0.000007932 -0.000008943 -0.000011687 0.000010291 -0.000007480 0.000008999 0.000012556 -0.000000985 -0.000002853 0.000000381 0.000004064 0.000002531 -0.000009899 -0.000029553 0.000013720 0.000014282 -0.000033979 -0.000001304 -0.000006944 0.000024663 0.000002327 -0.000004404 -0.000002821 -0.000008292 0.000001515 -0.000004497 0.000003962 0.000003762 0.000006345 -0.000004759 0.000004001 -0.000000923 -0.000012363 -0.000008633 -0.000013187 0.000007865 -0.000006085 -0.000010466 0.000001617 -0.000003494 0.000012434 0.000003845 -0.000002580 0.000010870 -0.000005449 -0.000003807 -0.000003389 0.000002289 0.000006802 0.000003499 -0.000001091 0.000003329 -0.000003602 0.000000295 0.000008111 0.000003733 -0.000000098 0.000007833 -0.000002250 0.000000045 -0.000000894 0.000010530 -0.000000149 -0.000009152 0.000004477 -0.000001312 -0.000005404 -0.000003260 -0.000003552 -0.000004503 -0.000006574 287.6429999999998 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,21,12,19,20,13,1,7,6,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:38ClNNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s8;s3s9;s2;s3s4s5;s12;s12;s14;s15;s16s17;s4s6;s5s6s7;s1s19;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000210891 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6429999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,21,12,19,20,13,1,7,6,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:38ClNNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s8;s3s9;s2;s3s4s5;s12;s12;s14;s15;s16s17;s4s6;s5s6s7;s1s19;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27445.inp" -scrdir="/scratch/" chk=000210891-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 000210891 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 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000251 0.000063 0.058804 0.021812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.190754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1680.8070019992 252 584 252 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 287.6429999999998 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,21,12,19,20,13,1,7,6,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:38ClNNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s8;s3s9;s2;s3s4s5;s12;s12;s14;s15;s16s17;s4s6;s5s6s7;s1s19;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.948017 0.000000 5.624669 2.898877 0.000000 3.484828 5.054984 2.361368 0.000000 5.185269 5.024964 2.349065 2.446674 0.000000 3.533209 6.992605 4.123986 2.431642 2.448792 0.000000 5.664231 7.310011 4.690465 4.105992 2.343231 2.340830 0.000000 8.051427 1.473211 2.482482 4.825368 4.254943 6.447992 6.439487 0.000000 6.709589 1.477506 2.476395 4.133864 4.718331 6.289154 7.030153 2.517449 0.000000 6.929320 2.491139 1.480660 3.732153 2.758902 5.042087 4.936154 1.539936 2.837367 0.000000 5.733800 2.481717 1.477614 2.799777 3.727277 5.060236 6.031692 2.740099 1.538485 2.529055 0.000000 9.174247 1.404641 4.300394 6.423921 6.372787 8.376454 8.617903 2.516714 2.507350 3.752378 3.774602 0.000000 4.636194 4.251739 1.370292 1.386575 1.376817 2.753725 3.566886 3.762210 3.668470 2.475720 2.489981 5.645899 0.000000 10.420293 2.474362 5.212829 7.470264 7.126763 9.293253 9.284016 2.943845 3.817085 4.376246 4.880395 1.430563 6.561848 0.000000 9.377680 2.464324 5.158408 7.029870 7.266333 9.084188 9.512358 3.819158 2.909952 4.847442 4.398112 1.430862 6.433718 2.449417 0.000000 11.640679 3.758987 6.581595 8.806478 8.498128 10.662098 10.634938 4.349169 4.967189 5.752920 6.159847 2.468730 7.931469 1.409583 2.817627 0.000000 10.724968 3.752530 6.539201 8.438760 8.616163 10.482652 10.835533 4.979434 4.314198 6.117730 5.786972 2.469114 7.827171 2.818146 1.409411 2.430718 0.000000 11.797903 4.276563 7.169149 9.253450 9.181098 11.219546 11.363473 5.213108 5.187672 6.517858 6.560844 2.871954 8.505730 2.459271 2.458792 1.414166 1.414031 0.000000 2.793467 6.359086 3.568923 1.361485 2.740658 1.364834 3.551175 6.030083 5.459240 4.790141 4.159968 7.734241 2.314721 8.758669 8.334986 10.105857 9.743864 10.566951 0.000000 4.664607 6.343164 3.564364 2.737226 1.367709 1.384062 1.368922 5.613606 5.896927 4.126172 4.800355 7.701891 2.310622 8.490270 8.534237 9.860578 9.899708 10.516278 2.305183 0.000000 1.898805 7.425433 4.805004 2.444020 4.243924 2.443584 4.784052 7.265943 6.346640 6.143754 5.056731 8.758100 3.693593 9.865387 9.214570 11.176223 10.610060 11.531971 1.503468 3.684860 0.000000 8.957574 2.112208 3.410981 5.764840 4.828928 7.168333 6.834238 1.104476 3.401142 2.142501 3.816401 2.644444 4.589029 2.611101 4.006513 3.929677 4.962146 4.951316 6.898533 6.188009 8.204420 0.000000 8.339899 2.152221 2.813316 4.968428 4.573405 6.634023 6.722919 1.112735 3.045797 2.183534 2.924434 3.063802 4.018585 3.266440 4.395447 4.642693 5.488812 5.610832 6.168991 5.872174 7.344546 1.784040 0.000000 7.075591 2.121372 3.417605 4.762188 5.696306 7.063024 8.006327 3.351057 1.107522 3.889269 2.155784 2.675914 4.538899 4.004236 2.686181 4.968235 3.989137 4.982589 6.092228 6.813320 6.783911 4.203825 3.673448 0.000000 6.368737 2.152129 2.777366 4.195653 4.693587 6.182656 6.888656 3.145468 1.111937 3.120297 2.178290 2.985562 3.749287 4.351775 3.087028 5.401253 4.455098 5.464079 5.413998 5.798827 6.291295 3.866228 3.900805 1.788369 0.000000 7.291042 3.441899 2.117762 4.011955 2.521895 4.892224 4.429029 2.183259 3.888961 1.103877 3.355613 4.625883 2.677753 5.011905 5.827059 6.386026 7.040510 7.298519 4.875926 3.819962 6.305276 2.507045 2.470873 4.902346 4.215027 0.000000 6.983514 2.802532 2.128106 4.133321 2.912481 5.209602 4.893515 2.184420 3.113754 1.108099 3.144217 3.891682 2.871134 4.565614 4.828580 5.845215 6.054233 6.505174 5.079584 4.216618 6.452045 2.435190 3.097967 4.215660 3.015459 1.777840 0.000000 4.808156 3.439464 2.098042 2.325814 3.921401 4.724152 6.075248 3.820913 2.188157 3.411270 1.100998 4.643409 2.566907 5.851317 5.025891 7.069570 6.407161 7.326708 3.629679 4.755110 4.282162 4.878967 4.009880 2.520840 2.485591 4.186970 3.877649 0.000000 6.346165 2.769929 2.130832 3.300937 4.285053 5.549991 6.546458 2.868544 2.179139 3.001062 1.108650 3.949827 3.084807 4.870920 4.688576 6.142769 5.997735 6.641844 4.622376 5.327941 5.428783 3.965492 2.622461 2.459424 3.093991 3.624835 3.853522 1.783263 0.000000 10.537633 2.733275 5.073553 7.386131 6.818834 9.064255 8.892191 2.620891 4.182641 4.081738 4.958655 2.198668 6.380558 1.094599 3.451652 2.160747 3.911918 3.438184 8.629845 8.181088 9.811244 2.090024 2.738982 4.527677 4.813596 4.499544 4.403462 6.013577 4.837499 0.000000 8.607613 2.713486 4.966477 6.567344 7.059249 8.665634 9.290475 4.169015 2.572019 4.925357 4.082718 2.196780 6.133816 3.450376 1.094314 3.911390 2.162117 3.438764 7.840005 8.244826 8.608341 4.551483 4.796831 2.209089 2.504792 5.986651 4.848587 4.496975 4.525913 4.373636 0.000000 12.575739 4.636013 7.347573 9.624575 9.160643 11.397719 11.225785 4.979794 5.932938 6.404495 7.025462 3.453756 8.684874 2.164492 3.914058 1.096516 3.428956 2.179295 10.906217 10.528328 12.023530 4.406798 5.156839 5.975395 6.407988 6.899340 6.527195 7.985540 6.929235 2.466602 5.007896 0.000000 11.024749 4.626479 7.278884 9.016993 9.352498 11.094399 11.559086 5.940680 4.937661 6.979798 6.436084 3.454122 8.512853 3.914553 2.164414 3.429016 1.096471 2.179232 10.300408 10.590610 11.069963 5.982335 6.475333 4.480363 4.937544 7.953560 6.853896 6.917408 6.702714 5.008367 2.469095 4.342638 0.000000 12.826096 5.371263 8.263202 10.338201 10.260694 12.306731 12.424861 6.281892 6.254379 7.592676 7.639723 3.966657 9.597689 3.451772 3.451501 2.186441 2.186547 1.094703 11.651788 11.596352 12.600965 5.961056 6.651715 5.992082 6.494739 8.351975 7.550724 8.382639 7.702437 4.338799 4.340140 2.520649 2.520984 0.000000 2.430047 8.384462 5.661533 3.337280 4.758876 2.567490 4.803314 8.108934 7.371304 6.925078 6.037646 9.741206 4.454189 10.798920 10.255777 12.134310 11.656818 12.544549 2.160115 3.931121 1.096893 9.011789 8.140176 7.839369 7.330654 6.949264 7.238655 5.324517 6.347526 10.679295 9.676412 12.948910 12.140538 13.620717 0.000000 2.428260 7.272938 4.849023 2.591554 4.765151 3.327395 5.630290 7.213600 6.134746 6.276806 4.810509 8.565714 3.953833 9.683674 8.979867 10.967057 10.354291 11.288741 2.163266 4.438939 1.097196 8.224120 7.183929 6.416578 6.210780 6.510704 6.713618 3.964767 5.022138 9.659954 8.367240 11.823064 10.793243 12.344631 1.831641 0.000000 5.665296 8.268452 5.581570 4.672081 3.262753 2.499846 1.016995 7.431621 7.907687 5.927143 6.858360 9.589040 4.369272 10.285811 10.446812 11.638503 11.782114 12.345896 3.849827 2.061055 4.845408 7.848195 7.689952 8.850507 7.734963 5.432315 5.879133 6.793336 7.363282 9.902088 10.176301 12.239113 12.477864 13.409268 4.650040 5.779673 0.000000 6.542909 7.177353 4.798988 4.700183 2.528886 3.270386 1.016704 6.198419 7.094059 4.731267 6.231435 8.417548 3.890697 8.961370 9.380440 10.282757 10.649882 11.076364 4.368961 2.068744 5.693829 6.436323 6.526308 8.128782 6.958771 4.107993 4.604662 6.436707 6.744217 8.511051 9.256096 10.805888 11.418346 12.115216 5.782291 6.488060 1.775902 0.000000 C14H17ClN6 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 0 287.6429999999998 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,21,12,19,20,13,1,7,6,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:38ClNNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s8;s3s9;s2;s3s4s5;s12;s12;s14;s15;s16s17;s4s6;s5s6s7;s1s19;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6286900 0.1055486 0.0936921 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= 13530 NPrTT= 68387 LenC2= 11123 LenP2D= 35101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.25D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1330.74249093515 -1330.79913285819 -0.056641923037 -1330.99881969347 -0.199686835278 -1331.00274435800 -0.003924664531 -1331.04094528718 -0.038200929180 -1331.04312722683 -0.002181939652 -1331.04341345539 -0.000286228558 -1331.04346325862 -0.000049803233 -1331.04339184961 0.000071409014 -1331.04339360930 -0.000001759696 -1331.04339369504 -0.000000085739 -1331.04339505782 -0.000001362774 -1331.04339519125 -0.000000133433 -1331.04339519383 -0.000000002585 -1331.04339519441 -0.000000000572 -1331.04339519447 -0.000000000063 -1331.04339519444 0.000000000026 -1331.04339519 17 1.325579700664e+03 -6.481841391275e+03 2.144411293417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 710000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.81D+02 1.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.98D+02 2.17D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.13D-01 8.28D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.45D-04 1.91D-03. 85 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.53D-08 3.04D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.50D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.66D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.832 -9.754 203.366 1.866 4.779 122.679 508.581 -23.067 394.120 11.224 12.734 220.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3940.500S 2017-11-20T13:17:54.000+01:00 -100.68154 -14.04406 -14.02901 -14.02069 -14.00274 -14.00129 -14.00049 -10.01783 -10.01152 -9.98658 -9.95361 -9.94741 -9.94623 -9.94438 -9.94398 -9.94388 -9.89906 -9.89870 -9.89535 -9.89448 -9.88916 -9.15999 -6.98622 -6.97203 -6.97167 -0.95413 -0.90245 -0.87230 -0.85923 -0.81772 -0.79534 -0.76054 -0.75850 -0.72104 -0.69685 -0.66832 -0.65794 -0.64421 -0.61987 -0.59708 -0.57524 -0.54410 -0.53866 -0.52903 -0.51475 -0.49347 -0.47844 -0.47030 -0.46472 -0.45091 -0.43385 -0.42475 -0.41972 -0.39770 -0.39140 -0.38964 -0.38678 -0.38436 -0.38243 -0.37278 -0.36585 -0.35562 -0.35223 -0.34640 -0.33580 -0.32539 -0.31627 -0.31377 -0.30794 -0.29223 -0.28953 -0.24888 -0.24795 -0.24502 -0.22316 -0.21796 -0.21710 -0.21584 -0.20354 -0.16328 -0.08424 -0.04354 -0.03037 -0.01433 -0.00099 0.05573 0.06035 0.07302 0.07767 0.08978 0.09243 0.10154 0.10591 0.10757 0.10916 0.11940 0.12092 0.12703 0.13533 0.13889 0.14477 0.14569 0.15170 0.15406 0.16091 0.16647 0.16805 0.17444 0.19004 0.19150 0.19930 0.20373 0.20793 0.21229 0.22603 0.22999 0.23372 0.24755 0.25168 0.26275 0.26494 0.27120 0.27583 0.27966 0.28571 0.29005 0.30035 0.30292 0.31011 0.31450 0.32344 0.33102 0.33439 0.34051 0.35070 0.35583 0.36333 0.37262 0.37519 0.37546 0.37846 0.38815 0.39398 0.39515 0.40042 0.40557 0.40742 0.42011 0.42273 0.42787 0.43255 0.44671 0.44693 0.45070 0.46582 0.47891 0.49916 0.50167 0.50519 0.50985 0.51826 0.53770 0.54636 0.54873 0.56935 0.58490 0.59319 0.60770 0.61875 0.63187 0.64797 0.65267 0.65946 0.66643 0.69262 0.69872 0.70622 0.71695 0.72238 0.73436 0.73908 0.75023 0.77082 0.77700 0.79235 0.81901 0.83929 0.85246 0.87559 0.88437 0.88928 0.90457 0.91930 0.92151 0.94574 0.95005 0.97006 0.98414 0.98516 1.00427 1.01420 1.02906 1.03943 1.05849 1.08365 1.10333 1.11942 1.12333 1.12995 1.13947 1.15860 1.17482 1.17891 1.21023 1.22140 1.27858 1.28822 1.30248 1.31381 1.33014 1.34568 1.39305 1.44725 1.49627 1.49792 1.55474 1.63074 5.91099 5.91246 5.93031 8.67368 22.29861 22.40082 22.44258 22.45241 22.49837 22.56022 22.56404 22.56679 22.59717 22.60378 22.64296 22.64525 22.69195 22.78228 31.44309 31.48686 31.51379 31.54491 31.56451 31.56670 217.54585 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 Cl N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.062923 -0.178198 -0.125864 -0.112692 -0.122163 -0.099395 -0.582241 -0.418407 -0.384400 -0.360298 -0.415369 0.439753 0.144685 -0.373257 -0.365055 -0.228284 -0.228914 -0.269297 0.174179 0.020253 -0.699124 0.231696 0.216580 0.230435 0.222360 0.247341 0.237363 0.283188 0.224324 0.224478 0.237009 0.218197 0.219072 0.225579 0.280399 0.276290 0.339972 0.332727 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 Cl N N N N N N C C C C C C C C C C C C C C -0.062923 -0.178198 -0.125864 -0.112692 -0.122163 -0.099395 0.090459 0.029869 0.068394 0.124405 0.092144 0.439753 0.144685 -0.148779 -0.128046 -0.010087 -0.009842 -0.043718 0.174179 0.020253 -0.142435 0.00000 1.95528726e-01 1.41639995e+00 3.94181382e-01 3.16831820e+02 -9.75389566e+00 2.03366284e+02 1.86586339e+00 4.77903853e+00 1.22678681e+02 -11.6635 -7.5609 -3.9683 -0.0016 -0.0010 -0.0006 9.4589 25.8555 35.6879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6191 25.7996 35.6570 47.4534 81.4431 88.6312 109.5619 130.4172 157.2493 184.6655 190.7293 202.4434 231.9072 255.6574 279.9864 289.3616 319.4451 369.6358 406.5696 415.8404 432.8492 490.6114 501.4289 511.1623 524.4703 551.1378 556.5010 568.8899 584.7853 613.4523 615.0161 649.5005 691.9565 710.2108 713.9188 734.0949 751.9570 807.4755 811.3492 829.2921 857.1955 869.0101 894.0002 899.8962 928.1614 951.7244 954.2703 973.9382 976.1545 984.7052 1015.4695 1030.1218 1033.1818 1054.9485 1076.8262 1082.1730 1091.0970 1126.6425 1150.7168 1172.0778 1182.8497 1199.9516 1201.2554 1216.9201 1246.8762 1252.0741 1266.3163 1270.4690 1280.1896 1333.7833 1339.3016 1353.3496 1358.7360 1362.0055 1366.0369 1379.0658 1390.2036 1424.7136 1437.3494 1449.2493 1463.9190 1476.4860 1480.2521 1489.8729 1494.2392 1503.3489 1524.8503 1545.6727 1577.1163 1617.4680 1622.2673 2924.4580 2934.7221 2978.0887 2984.4412 3011.2031 3043.6688 3060.2919 3087.0165 3093.4452 3121.3052 3127.5919 3150.6819 3155.4482 3168.4420 3181.8190 3553.0596 3712.8147 5.7207 9.0852 4.6569 4.2904 4.7192 5.6932 3.5513 4.8333 3.9117 4.1827 5.4514 6.4321 3.9980 6.7588 2.0774 2.6326 2.9606 2.8199 4.1268 3.1661 3.8252 3.2597 1.2419 2.7958 3.8354 1.4236 2.4164 6.6868 5.6584 4.9487 3.0699 3.7091 1.8166 4.9555 7.7237 8.1646 1.8785 2.1768 2.5108 3.8316 1.5012 1.5191 4.7619 2.7756 3.2413 2.2027 1.3948 1.3456 4.7179 2.2761 2.8396 2.6242 2.1781 1.9582 2.1102 2.0197 1.6385 1.6414 1.6130 1.0574 2.8361 1.4314 1.2722 1.2127 2.0671 2.2667 1.2181 1.6666 1.7365 1.4107 1.3419 1.8030 1.6871 1.5554 2.9993 2.0741 3.3875 1.7819 2.1620 2.5669 4.7629 1.2106 1.1100 1.1830 1.1174 2.0239 3.3577 4.0171 5.9958 1.9781 5.7556 1.0702 1.0675 1.0689 1.0655 1.0956 1.0908 1.0977 1.0560 1.0937 1.0844 1.0883 1.0912 1.0941 1.1005 1.1126 1.0443 1.1058 0.0003 0.0036 0.0035 0.0057 0.0184 0.0263 0.0251 0.0484 0.0570 0.0840 0.1168 0.1553 0.1267 0.2603 0.0959 0.1299 0.1780 0.2270 0.4019 0.3226 0.4223 0.4623 0.1840 0.4304 0.6216 0.2548 0.4409 1.2751 1.1401 1.0972 0.6842 0.9219 0.5125 1.4727 2.3194 2.5923 0.6258 0.8362 0.9738 1.5526 0.6499 0.6759 2.2424 1.3243 1.6452 1.1755 0.7483 0.7520 2.6487 1.3003 1.7252 1.6407 1.3699 1.2840 1.4416 1.3935 1.1493 1.2276 1.2584 0.8558 2.3379 1.2143 1.0816 1.0581 1.8935 2.0936 1.1508 1.5849 1.6768 1.4786 1.4181 1.9456 1.8351 1.7000 3.2975 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