Gaussian 09 GINC-KIMIK2105 CBGUSER 000026999 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:10,11,18,5,6,17,15,16,13,14,8,9,12,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4s7;s4;s5;s6;s1s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s6;s8;s8;s4;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18133.inp" -scrdir="/scratch/" chk=000026999.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026999 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 7 5 6 7 8 9 25 10 19 20 11 21 22 8 23 24 12 13 26 27 28 29 30 31 14 15 32 16 33 16 34 35 18 36 37 38 39 40 1.3629 1.4259 1.2341 1.4577 1.4611 1.3994 1.4431 1.3861 1.0144 1.5147 1.0962 1.0921 1.5148 1.0959 1.0952 1.5173 1.0927 1.0946 1.4082 1.4078 1.0933 1.0951 1.0946 1.0952 1.0947 1.0943 1.3949 1.3948 1.0868 1.3949 1.0865 1.3948 1.0861 1.0862 1.5139 1.0972 1.0953 1.0951 1.0949 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 6 8 8 9 3 3 3 10 10 19 3 3 3 11 11 21 2 2 3 4 4 4 7 7 23 4 4 12 5 5 5 26 26 27 6 6 6 29 29 30 1 1 9 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 36 17 17 17 38 38 39 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 18 18 18 17 6 7 7 9 25 25 10 19 20 19 20 20 11 21 22 21 22 22 3 8 8 7 23 24 23 24 24 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 9 14 14 15 32 32 16 33 33 16 34 34 15 35 35 18 36 37 36 37 37 38 39 40 39 40 40 117.0043 115.1825 122.4077 122.4097 123.7401 118.9781 117.2814 111.4883 108.9078 111.1944 109.8104 109.4616 105.8159 111.4859 108.3893 109.7239 108.7492 110.9977 107.365 123.3156 120.6966 115.9878 109.8756 109.7984 108.7784 109.1398 108.3726 110.8558 121.5085 120.315 118.1765 112.287 111.044 110.2173 107.2818 108.0357 107.8002 111.1088 111.3049 110.3819 107.6362 108.1562 108.1248 120.0049 119.091 120.9041 120.9158 121.6978 117.3863 120.0022 120.8769 119.1187 120.0044 120.0303 119.9653 119.9969 120.013 119.99 109.0116 111.0141 108.9798 109.157 109.8296 108.8369 110.5717 110.6307 110.9652 106.8833 108.8478 108.8282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 9 9 9 25 25 25 8 8 25 25 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 3 3 3 4 4 13 13 4 4 12 12 1 1 9 9 9 9 32 32 12 12 33 33 13 13 34 34 1 1 1 36 36 36 37 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 9 14 18 36 37 10 19 20 10 19 20 11 21 22 11 21 22 2 8 2 8 7 23 24 7 23 24 12 13 12 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 23 24 4 23 24 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 38 39 40 38 39 40 38 39 40 119.9834 -60.0068 -150.5985 -30.3217 89.5385 -90.0007 31.321 147.5406 89.9936 -148.6847 -32.4651 -90.0037 150.3344 33.3781 90.002 -29.6599 -146.6162 -179.9992 -0.0454 -0.0053 179.9484 -179.9611 59.9935 -61.4767 0.2469 -119.7985 118.7313 -179.9686 -0.001 -0.1733 179.7943 -58.519 61.5931 -179.0176 -179.3141 -59.202 60.1873 64.9301 -174.9579 -55.5686 -58.8101 61.133 -178.7942 60.6386 -179.4184 -59.3455 178.5356 -61.5214 58.5514 0.0077 120.4524 -118.7267 -179.9474 -59.5027 61.3182 -0.0203 179.9697 -179.9885 0.0015 -179.9698 0.052 -0.0012 -179.9794 179.9893 -0.5518 -0.0008 179.4581 0.0001 -179.9653 179.9793 0.0139 -0.0003 179.8759 -179.4687 0.4075 0.0006 -179.8756 179.9661 0.0898 59.7127 -58.5009 -179.4015 -61.7012 -179.9148 59.1845 179.0488 60.8352 -60.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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= 11628 NPrTT= 58414 LenC2= 10182 LenP2D= 32082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.65D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00475 0.00565 0.00570 0.00582 0.00876 0.00885 0.01071 0.01114 0.01433 0.01701 0.01781 0.01880 0.01965 0.02013 0.02074 0.02125 0.02145 0.02155 0.02158 0.02165 0.02303 0.03672 0.04244 0.04353 0.05326 0.05547 0.05563 0.05594 0.05625 0.05655 0.05656 0.05726 0.05759 0.05786 0.05805 0.06534 0.09502 0.09581 0.09714 0.11080 0.12779 0.12846 0.12993 0.14015 0.15427 0.15809 0.15989 0.15998 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16030 0.16065 0.16106 0.16328 0.21302 0.21938 0.21988 0.22030 0.22150 0.22365 0.22490 0.23216 0.24525 0.24970 0.25115 0.25342 0.25613 0.28719 0.30175 0.30873 0.30885 0.31456 0.33037 0.33694 0.34033 0.34118 0.34181 0.34205 0.34224 0.34229 0.34244 0.34252 0.34265 0.34294 0.34320 0.34346 0.34420 0.34458 0.34939 0.35004 0.35172 0.35248 0.35313 0.35615 0.36148 0.37873 0.38376 0.39706 0.41429 0.42134 0.45156 0.45396 0.45529 0.46221 0.46573 0.47723 0.48081 0.52237 0.86491 RFO step: Lambda=-2.52776430D-07. 1 2 3 0.00167069 0.00000194 0.00000000 0.00000086 0.00000021 0.00000021 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 A70 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 2.66753 2.78022 2.40784 2.79678 2.80620 2.61440 2.72979 2.62149 1.93741 2.92093 2.09181 2.08503 2.91640 2.08419 2.09039 2.91835 2.10459 2.10948 2.71564 2.68513 2.08685 2.08763 2.08913 2.08458 2.08962 2.08910 2.65643 2.67593 2.06961 2.68443 2.06843 2.66234 2.07095 2.06907 2.88543 2.09776 2.09778 2.08505 2.08508 2.08894 2.05674 2.05114 2.16900 2.06303 2.15416 2.03437 2.09381 1.97647 1.87912 1.91221 1.91596 1.92144 1.85422 1.96227 1.87704 1.88518 1.91364 1.93228 1.89125 2.13144 2.10205 2.04969 1.89353 1.94926 1.94832 1.91482 1.90442 1.85294 2.06467 2.16060 2.05791 1.93892 1.93939 1.92611 1.88339 1.88962 1.88454 1.92167 1.94811 1.92404 1.89495 1.88915 1.88446 1.97953 2.18869 2.11496 2.10792 2.08882 2.08645 2.09409 2.10240 2.08670 2.10433 2.08281 2.09605 2.08715 2.09012 2.10591 1.86739 1.90865 1.90894 1.94325 1.94286 1.89239 1.93169 1.93065 1.92122 1.88950 1.89494 1.89488 -3.13017 0.01009 3.13008 -1.04633 1.02361 -1.46875 0.65271 2.66205 1.66923 -2.49251 -0.48317 -1.56521 2.60974 0.57194 1.57978 -0.52846 -2.56626 -3.12707 0.01718 0.01088 -3.12805 3.14070 1.02807 -1.04339 -0.04522 -2.15785 2.05388 3.12625 -0.01659 0.03042 -3.11242 -1.07692 1.02015 3.11017 3.10563 -1.08049 1.00954 1.07038 -3.11574 -1.02571 -1.07949 1.02636 3.12059 1.00758 3.11343 -1.07553 3.09338 -1.08396 1.01027 0.07875 2.21249 -2.04744 -3.06545 -0.93171 1.09154 -0.00532 3.13754 3.13745 -0.00288 -3.13759 0.00440 0.00275 -3.13844 -3.13900 0.00220 0.00116 -3.14083 -0.00094 3.14070 3.14025 -0.00130 0.00074 -3.14134 -3.14046 0.00064 -0.00085 3.14123 3.14069 -0.00041 1.05053 -1.04366 -3.13779 -1.03408 -3.12827 1.06078 3.13528 1.04109 -1.05304 0.00001 0.00010 -0.00002 0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00005 -0.00007 -0.00002 -0.00004 -0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00007 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00010 0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00005 0.00003 0.00002 -0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00011 0.00000 -0.00008 0.00001 -0.00004 0.00005 0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 -0.00003 -0.00008 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00008 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00007 0.00008 -0.00001 0.00005 -0.00012 -0.00006 0.00005 -0.00005 0.00015 0.00004 -0.00007 0.00003 0.00004 0.00002 0.00006 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0.00048 0.00055 0.00055 0.00041 0.00048 0.00048 0.00019 0.00015 0.00008 0.00008 0.00006 0.00007 -0.00007 -0.00003 -0.00003 0.00003 -0.00003 -0.00007 -0.00002 0.00000 -0.00009 -0.00018 0.00007 -0.00008 -0.00006 0.00012 -0.00005 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00007 -0.00002 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00006 -0.00002 -0.00003 0.00000 -0.00015 -0.00008 0.00005 0.00003 0.00005 -0.00010 0.00006 -0.00006 0.00016 0.00005 -0.00001 -0.00004 -0.00010 -0.00016 -0.00011 0.00004 0.00010 0.00006 0.00007 -0.00003 -0.00020 0.00023 -0.00012 0.00014 -0.00009 0.00000 0.00001 0.00007 0.00021 -0.00012 -0.00009 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00005 0.00002 0.00005 -0.00004 -0.00007 0.00000 0.00007 -0.00022 0.00015 0.00002 0.00011 -0.00012 -0.00013 0.00016 -0.00003 -0.00004 0.00008 -0.00003 0.00009 -0.00001 -0.00009 0.00005 0.00004 -0.00016 -0.00016 0.00007 0.00014 -0.00029 0.00019 0.00024 -0.00003 -0.00011 0.00000 -0.00047 -0.00039 0.00112 0.00098 0.00109 -0.00021 -0.00015 -0.00016 -0.00141 -0.00135 -0.00136 -0.00020 -0.00015 -0.00019 0.00093 0.00098 0.00094 0.00010 0.00088 -0.00111 -0.00033 0.00080 0.00080 0.00068 0.00093 0.00093 0.00081 0.00007 0.00013 -0.00007 -0.00001 0.00097 0.00095 0.00099 0.00082 0.00080 0.00083 0.00098 0.00095 0.00099 0.00058 0.00058 0.00062 0.00041 0.00040 0.00044 0.00059 0.00059 0.00063 -0.00193 -0.00184 -0.00175 -0.00269 -0.00260 -0.00252 0.00028 0.00021 0.00022 0.00015 -0.00026 -0.00034 -0.00020 -0.00028 -0.00012 0.00003 -0.00004 0.00011 0.00014 0.00012 0.00022 0.00020 -0.00002 -0.00002 -0.00017 -0.00018 -0.00003 -0.00002 -0.00001 0.00000 -0.00168 -0.00158 -0.00186 -0.00167 -0.00157 -0.00185 -0.00180 -0.00170 -0.00197 0.00008 0.00015 0.00000 0.00009 0.00001 0.00012 -0.00003 0.00001 -0.00005 -0.00001 -0.00004 -0.00009 -0.00005 0.00001 -0.00012 -0.00021 -0.00001 -0.00011 -0.00009 0.00012 -0.00007 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 -0.00006 -0.00003 -0.00004 0.00000 -0.00001 -0.00008 -0.00008 -0.00003 -0.00003 -0.00002 -0.00007 -0.00013 0.00007 0.00006 0.00005 -0.00008 0.00004 -0.00002 0.00016 0.00009 -0.00002 -0.00007 -0.00014 -0.00013 -0.00010 0.00006 0.00007 0.00008 0.00003 -0.00011 -0.00012 0.00022 -0.00008 0.00002 -0.00015 0.00004 -0.00004 0.00021 0.00025 -0.00019 -0.00006 0.00001 0.00006 0.00009 -0.00007 -0.00005 -0.00006 0.00007 0.00001 0.00011 -0.00009 -0.00009 -0.00003 0.00020 -0.00031 0.00011 0.00003 0.00020 -0.00023 -0.00012 0.00025 -0.00013 -0.00009 0.00011 -0.00002 0.00013 -0.00004 -0.00009 0.00009 0.00010 -0.00031 -0.00025 0.00013 0.00022 -0.00024 0.00015 0.00031 -0.00009 -0.00012 -0.00002 -0.00216 -0.00198 0.00199 0.00181 0.00195 -0.00003 0.00004 0.00000 -0.00113 -0.00106 -0.00109 -0.00014 -0.00008 -0.00009 0.00088 0.00095 0.00094 -0.00005 0.00104 -0.00115 -0.00006 0.00064 0.00063 0.00045 0.00076 0.00074 0.00056 0.00023 0.00029 0.00011 0.00018 0.00078 0.00074 0.00077 0.00061 0.00057 0.00060 0.00084 0.00080 0.00082 0.00047 0.00041 0.00046 0.00030 0.00024 0.00029 0.00043 0.00037 0.00042 -0.00147 -0.00147 -0.00122 -0.00255 -0.00255 -0.00229 0.00042 0.00025 0.00036 0.00018 -0.00026 -0.00026 -0.00019 -0.00019 -0.00028 -0.00021 -0.00008 -0.00002 0.00009 0.00014 0.00010 0.00015 -0.00002 -0.00002 -0.00009 -0.00009 0.00002 0.00002 -0.00004 -0.00003 -0.00115 -0.00098 -0.00125 -0.00120 -0.00102 -0.00130 -0.00139 -0.00122 -0.00149 2.66761 2.78037 2.40784 2.79687 2.80621 2.61453 2.72976 2.62150 1.93735 2.92093 2.09177 2.08494 2.91634 2.08420 2.09027 2.91814 2.10458 2.10937 2.71555 2.68525 2.08678 2.08759 2.08909 2.08454 2.08957 2.08906 2.65637 2.67592 2.06957 2.68446 2.06837 2.66231 2.07091 2.06907 2.88542 2.09768 2.09770 2.08503 2.08505 2.08892 2.05667 2.05101 2.16907 2.06310 2.15421 2.03429 2.09385 1.97645 1.87928 1.91230 1.91593 1.92138 1.85407 1.96214 1.87693 1.88524 1.91371 1.93236 1.89128 2.13134 2.10193 2.04991 1.89346 1.94928 1.94818 1.91487 1.90437 1.85316 2.06491 2.16041 2.05786 1.93894 1.93944 1.92621 1.88332 1.88957 1.88449 1.92174 1.94812 1.92415 1.89486 1.88906 1.88443 1.97973 2.18838 2.11507 2.10794 2.08902 2.08622 2.09397 2.10264 2.08657 2.10424 2.08292 2.09603 2.08728 2.09009 2.10582 1.86749 1.90875 1.90863 1.94300 1.94299 1.89261 1.93145 1.93080 1.92153 1.88940 1.89482 1.89486 -3.13232 0.00811 3.13207 -1.04452 1.02555 -1.46878 0.65274 2.66205 1.66810 -2.49357 -0.48426 -1.56535 2.60966 0.57185 1.58067 -0.52751 -2.56532 -3.12712 0.01823 0.00973 -3.12811 3.14134 1.02870 -1.04294 -0.04446 -2.15710 2.05445 3.12648 -0.01630 0.03053 -3.11225 -1.07614 1.02089 3.11094 3.10623 -1.07992 1.01013 1.07121 -3.11494 -1.02489 -1.07902 1.02678 3.12105 1.00788 3.11368 -1.07524 3.09380 -1.08359 1.01068 0.07728 2.21102 -2.04865 -3.06800 -0.93425 1.08925 -0.00490 3.13779 3.13780 -0.00269 -3.13785 0.00414 0.00257 -3.13863 -3.13928 0.00199 0.00108 -3.14084 -0.00085 3.14084 3.14034 -0.00115 0.00072 -3.14136 -3.14055 0.00055 -0.00084 3.14125 3.14066 -0.00044 1.04938 -1.04464 -3.13904 -1.03528 -3.12930 1.05949 3.13389 1.03987 -1.05454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000024 0.007611 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.234031e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 7 5 6 7 8 9 25 10 19 20 11 21 22 8 23 24 12 13 26 27 28 29 30 31 14 15 32 16 33 16 34 35 18 36 37 38 39 40 1.4116 1.4712 1.2742 1.48 1.485 1.3835 1.4445 1.3872 1.0252 1.5457 1.1069 1.1033 1.5433 1.1029 1.1062 1.5443 1.1137 1.1163 1.4371 1.4209 1.1043 1.1047 1.1055 1.1031 1.1058 1.1055 1.4057 1.416 1.0952 1.4205 1.0946 1.4088 1.0959 1.0949 1.5269 1.1101 1.1101 1.1034 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 6 8 8 9 3 3 3 10 10 19 3 3 3 11 11 21 2 2 3 4 4 4 7 7 23 4 4 12 5 5 5 26 26 27 6 6 6 29 29 30 1 1 9 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 36 17 17 17 38 38 39 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 18 18 18 17 6 7 7 9 25 25 10 19 20 19 20 20 11 21 22 21 22 22 3 8 8 7 23 24 23 24 24 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 9 14 14 15 32 32 16 33 33 16 34 34 15 35 35 18 36 37 36 37 37 38 39 40 39 40 40 117.8426 117.5219 124.2746 118.2032 123.4242 116.5608 119.9665 113.2435 107.6657 109.5613 109.7762 110.0907 106.2388 112.4298 107.5463 108.0131 109.6435 110.7116 108.3609 122.1226 120.4388 117.4385 108.4916 111.6845 111.6308 109.7113 109.1149 106.1659 118.2967 123.7935 117.9098 111.0922 111.1186 110.3582 107.9101 108.2673 107.9765 110.1035 111.6187 110.2394 108.5725 108.2401 107.9715 113.4189 125.4025 121.1785 120.7747 119.6807 119.5446 119.9827 120.4584 119.559 120.5692 119.3363 120.0946 119.585 119.7551 120.6599 106.9938 109.3574 109.3742 111.34 111.3177 108.426 110.6778 110.6181 110.0778 108.2601 108.572 108.5689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 9 9 9 25 25 25 8 8 25 25 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 3 3 3 4 4 13 13 4 4 12 12 1 1 9 9 9 9 32 32 12 12 33 33 13 13 34 34 1 1 1 36 36 36 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 12 12 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 9 14 18 36 37 10 19 20 10 19 20 11 21 22 11 21 22 2 8 2 8 7 23 24 7 23 24 12 13 12 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 23 24 4 23 24 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 38 39 40 38 39 40 38 39 -179.3453 0.5782 179.3404 -59.9503 58.6483 -84.1529 37.3973 152.524 95.6397 -142.8101 -27.6835 -89.6797 149.5271 32.7697 90.5148 -30.2784 -147.0358 -179.1677 0.9846 0.6235 -179.2242 179.9488 58.904 -59.7817 -2.5907 -123.6355 117.6789 179.1209 -0.9508 1.743 -178.3288 -61.7032 58.4501 178.1998 177.9392 -61.9075 57.8422 61.3281 -178.5186 -58.7689 -61.85 58.8063 178.7965 57.7301 178.3865 -61.6233 177.2374 -62.1063 57.8839 4.5121 126.7666 -117.3096 -175.6375 -53.383 62.5408 -0.305 179.7678 179.7624 -0.1648 -179.7708 0.2523 0.1577 -179.8192 -179.8515 0.1258 0.0665 -179.9562 -0.054 179.9487 179.9229 -0.0744 0.0422 -179.9855 -179.9353 0.0369 -0.0488 179.9792 179.9485 -0.0235 60.191 -59.7975 -179.7822 -59.2485 -179.2369 60.7783 179.6382 59.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 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210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S 1.13215 0.85958 0.92901 0.89489 1.29133 1.02534 1.17605 0.42494 0.18875 0.36582 1.13244 0.85927 0.96786 0.85018 1.29526 1.07237 1.04055 0.43849 0.21310 0.38570 1.15917 0.83109 0.81966 0.68184 0.95480 0.95055 1.18524 0.04566 0.03925 0.44201 1.15898 0.83128 0.80748 0.72454 0.92750 0.99854 1.22681 0.07855 0.18082 0.48392 1.17425 0.81426 0.73548 0.62355 0.96214 0.79033 0.91436 0.17833 0.07693 0.11403 1.17426 0.81428 0.73643 0.60710 0.83004 0.91374 0.91765 0.09612 0.16648 0.10696 1.17447 0.81406 0.78593 0.21359 0.87465 0.88416 0.74988 0.08102 0.06973 0.16831 1.17418 0.81416 0.73094 0.64905 0.81851 0.91569 0.96085 0.08619 0.13922 0.18614 1.17433 0.81399 0.76613 0.27968 0.86692 0.93032 0.80876 -0.04017 -0.07363 0.19324 1.17421 0.81435 0.72839 0.65959 0.93249 0.92506 0.87381 0.23222 0.20836 0.11100 1.17421 0.81435 0.72853 0.66277 0.92840 0.92543 0.87665 0.21980 0.20839 0.12624 1.17427 0.81395 0.76453 0.27290 0.95577 0.76992 0.87051 -0.02379 -0.00624 0.21164 1.17427 0.81410 0.74633 0.51210 0.93847 0.90394 0.81659 0.08759 0.06344 0.29172 1.17432 0.81406 0.75142 0.51446 0.92752 0.93446 0.78502 0.11937 0.06108 0.26025 1.17436 0.81409 0.75162 0.52776 0.92016 0.93995 0.76767 -0.01839 0.14844 0.24612 1.17433 0.81416 0.74908 0.50971 0.93204 0.91626 0.79209 0.10811 0.00164 0.25909 1.17436 0.81423 0.74956 0.57622 0.89962 0.87996 0.83285 0.13279 0.06022 0.12040 1.17420 0.81431 0.72806 0.67352 0.92071 0.88097 0.93262 0.20148 0.13634 0.22346 0.51920 0.24888 0.52297 0.24377 0.51385 0.22896 0.52047 0.26641 0.51830 0.24467 0.51617 0.25050 0.48349 0.16908 0.51552 0.25503 0.51412 0.26391 0.51340 0.26414 0.51201 0.23436 0.51546 0.27802 0.51348 0.26553 0.52296 0.23873 0.51854 0.24888 0.52169 0.25592 0.52109 0.25521 0.51939 0.27666 0.52328 0.27337 0.51222 0.25779 0.51234 0.25702 0.51258 0.28038 3.5873 -2.1159 -1.7586 4.5209 -86.5305 -106.9414 -112.4426 -11.1056 2.7565 -2.4795 15.4410 -4.9699 -10.4711 -11.1056 2.7565 -2.4795 20.4733 -18.5713 5.5177 -21.4413 6.4173 -9.9530 1.2963 5.8319 -4.2447 8.0743 -6059.8781 -1939.3836 -435.6567 25.0989 -31.2728 26.0356 -10.1793 -11.8067 -3.4905 -1367.1279 -1233.3355 -417.8730 -24.5773 10.8437 -3.0615 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 0 228.16199999999986 AuxInfo=1/0/N:10,11,18,5,6,17,15,16,13,14,8,9,12,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4s7;s4;s5;s6;s1s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s6;s8;s8;s4;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294881 0.000000 6.093419 2.326418 0.000000 2.656729 2.663628 3.702490 0.000000 6.955137 3.698294 1.479991 4.353463 0.000000 6.999970 2.772352 1.484975 4.884644 2.535080 0.000000 4.716064 1.274174 1.383483 2.426262 2.531914 2.461916 0.000000 4.094723 2.449948 2.503597 1.444545 2.932378 3.873092 1.544327 0.000000 2.381223 4.039142 4.956266 1.387232 5.371839 6.221840 3.762817 2.493747 0.000000 7.553802 4.542836 2.526876 5.015930 1.545692 3.328276 3.446006 3.690085 5.917588 0.000000 7.603640 3.454975 2.517090 5.608902 3.367743 1.543292 3.315553 4.658076 6.924248 4.493832 0.000000 1.411597 4.774326 6.126248 2.424778 6.707491 7.261037 4.824398 3.782686 1.437054 7.243008 7.916305 0.000000 3.687810 5.066576 5.435823 2.477115 5.468571 6.843014 4.481011 2.973419 1.420911 5.898564 7.555183 2.448608 0.000000 2.503547 6.171050 7.402077 3.720538 7.841477 8.600864 6.146218 4.967533 2.476451 8.305026 9.251079 1.405721 2.830403 0.000000 4.225755 6.405664 6.849244 3.758134 6.819970 8.258907 5.887099 4.388512 2.466409 7.170621 8.951940 2.818610 1.416044 2.445189 0.000000 3.778100 6.878752 7.718494 4.245653 7.894027 9.046777 6.599942 5.216289 2.859591 8.276980 9.718841 2.447411 2.453415 1.420540 1.408847 0.000000 1.471227 5.515615 7.473612 4.126772 8.399881 8.274323 6.091830 5.561404 3.740357 8.982508 8.822731 2.469213 4.914874 2.917235 5.150593 4.336934 0.000000 2.410201 5.398171 7.596295 4.760184 8.721983 8.140235 6.250518 6.093296 4.777337 9.346249 8.610838 3.738320 6.096953 4.414684 6.531632 5.826849 1.526906 0.000000 7.862246 4.374548 2.099996 5.286487 1.106938 2.626834 3.327887 3.876418 6.317911 2.184557 3.047038 7.647967 6.388316 8.784370 7.720887 8.820299 9.294336 9.554177 0.000000 6.595028 3.937337 2.121610 3.944845 1.103350 3.416713 2.681796 2.512595 4.770091 2.185910 4.048015 6.165223 4.672775 7.196781 5.975649 7.119597 8.061171 8.549436 1.767984 0.000000 6.614668 2.380668 2.099778 4.806583 3.385924 1.102908 2.546620 4.063115 6.182212 3.976459 2.177737 7.059945 6.988213 8.439074 8.386599 9.033602 7.789051 7.501981 3.670458 4.207391 0.000000 7.890449 3.746233 2.108253 5.687116 2.610005 1.106185 3.301536 4.569604 6.978248 2.980563 2.193837 8.080680 7.479012 9.389683 8.885476 9.752835 9.184649 9.077280 2.530028 3.668318 1.791276 0.000000 4.666484 3.204141 2.758942 2.125070 2.783982 4.179113 2.187570 1.113701 2.835350 3.086847 5.192918 4.180747 2.962071 5.226255 4.319712 5.286582 6.120205 6.745486 3.848571 2.375270 4.415326 4.639804 0.000000 4.649697 3.148419 2.813338 2.126417 2.916297 4.204841 2.181763 1.116290 2.841343 3.936997 4.699321 4.176153 2.984932 5.226524 4.340120 5.297240 6.096373 6.711352 3.670223 2.172527 4.615358 4.901270 1.782892 0.000000 2.262246 2.169420 3.835498 1.025231 4.781455 4.769026 2.455192 2.112404 2.096737 5.486269 5.440549 2.608161 3.393248 4.009741 4.562645 4.813465 3.648319 3.997757 5.662490 4.556908 4.488601 5.657473 2.884458 2.856312 0.000000 6.899747 4.375488 2.822943 4.472503 2.199365 3.806309 3.326416 3.310314 5.267562 1.104311 5.117314 6.544231 5.249082 7.557746 6.475992 7.531593 8.302662 8.737318 3.108554 2.550098 4.214693 3.623142 2.481899 3.776678 4.982588 0.000000 8.123621 4.766737 2.799005 5.696114 2.200014 3.099375 3.863326 4.440345 6.709943 1.104727 4.353128 7.964223 6.833342 9.092174 8.128013 9.168533 9.508118 9.722868 2.551542 3.108987 3.661387 2.440224 3.923741 4.803784 6.012156 1.786130 0.000000 8.354785 5.559332 3.473182 5.772020 2.190953 4.266087 4.397070 4.419450 6.522152 1.105520 5.263710 7.899752 6.276734 8.855925 7.452177 8.661882 9.801272 10.267532 2.514400 2.523318 5.011646 3.827757 3.729355 4.473322 6.356999 1.790815 1.787861 0.000000 6.943912 3.030470 2.794798 5.171161 3.845326 2.183784 3.138649 4.429978 6.465374 5.116970 1.103112 7.340387 7.206892 8.674721 8.569373 9.228671 8.096139 7.840942 3.693677 4.304007 2.502373 3.104505 5.169623 4.432858 4.900136 5.596161 5.129102 5.927729 0.000000 8.154509 4.186925 2.795704 5.980348 3.169313 2.204989 3.766927 4.878230 7.208254 4.398326 1.105782 8.307161 7.656688 9.579764 9.029678 9.907463 9.434346 9.353251 2.537209 3.747811 3.107993 2.572291 5.351628 4.691675 5.976408 5.178275 4.369267 4.971237 1.793498 0.000000 8.419345 4.215362 3.466781 6.569227 4.298679 2.187309 4.262888 5.682297 7.913602 5.246426 1.105502 8.841764 8.605541 10.201780 10.005828 10.733526 9.566396 9.210662 3.891969 5.074666 2.530728 2.524597 6.188114 5.788082 6.304591 5.903324 4.905217 6.006120 1.789523 1.788643 0.000000 4.560991 5.029964 4.919470 2.742200 4.698886 6.386018 4.200257 2.661535 2.181640 5.095147 7.107823 3.447089 1.095190 3.925533 2.175789 3.439991 5.880264 6.958614 5.581012 3.822394 6.682002 6.923114 2.441240 2.478286 3.759845 4.527218 6.098781 5.354426 6.883528 7.088852 8.181481 0.000000 2.786040 6.873493 8.301147 4.599119 8.834385 9.425999 6.997944 5.927181 3.469361 9.302352 10.049177 2.175788 3.924954 1.094567 3.434425 2.179475 2.605904 4.123331 9.776116 8.228581 9.179199 10.247390 6.229709 6.225642 4.709977 8.537594 10.046612 9.892104 9.415147 10.438576 10.958185 5.020060 0.000000 5.321003 7.235562 7.400419 4.646043 7.162659 8.855713 6.580913 5.042082 3.452265 7.430349 9.545373 3.914494 2.174114 3.441180 1.095899 2.175824 6.227126 7.623292 8.014651 6.246838 9.083058 9.404381 4.832877 4.859560 5.524885 6.767878 8.442612 7.553547 9.232120 9.517540 10.621732 2.493003 4.342818 0.000000 4.677139 7.969419 8.793453 5.340369 8.915425 10.134085 7.691022 6.291808 3.954486 9.257013 10.798438 3.436668 3.448497 2.181873 2.181027 1.094902 4.994894 6.519080 9.831891 8.108366 10.126614 10.827660 6.317884 6.329383 5.888795 8.495610 10.166984 9.583276 10.300931 10.963525 11.818681 4.346529 2.503905 2.516706 0.000000 2.116477 6.182255 8.045788 4.633950 8.900015 8.893039 6.684450 6.060743 4.083996 9.318440 9.579768 2.754617 5.114330 2.863208 5.168376 4.222836 1.110088 2.190288 9.859055 8.562200 8.384896 9.732628 6.447790 6.671178 4.267784 8.537514 9.842349 10.108587 8.928262 10.197234 10.328348 6.120641 2.361888 6.201729 4.750424 0.000000 2.116701 6.160487 8.055235 4.626640 8.923669 8.902518 6.677136 6.046073 4.071925 9.615711 9.317694 2.745599 5.097650 2.852782 5.150864 4.208133 1.110100 2.190017 9.770895 8.483879 8.497360 9.855493 6.671928 6.405250 4.255021 8.983411 10.212088 10.382951 8.521538 9.856306 10.094116 6.102669 2.357780 6.182864 4.736650 1.801009 0.000000 2.665956 5.023077 7.228077 4.674951 8.398303 7.686162 5.931274 5.920703 4.876810 8.894269 8.292666 4.013297 6.233090 4.838907 6.793296 6.210029 2.176844 1.103363 9.258519 8.343134 6.955511 8.557059 6.479527 6.686236 3.845590 8.253053 9.176422 9.858123 7.616970 9.105647 8.836545 7.017697 4.669518 7.881681 6.964798 2.535317 3.106907 0.000000 2.661820 4.989401 7.231555 4.661470 8.416326 7.690186 5.916100 5.899187 4.861656 9.196452 7.983871 4.003346 6.214782 4.830640 6.776470 6.197693 2.176100 1.103377 9.158329 8.256566 7.083065 8.688789 6.694746 6.416326 3.824809 8.703965 9.562559 10.130725 7.132675 8.718083 8.557002 6.996891 4.666807 7.863383 6.953872 3.106547 2.536630 1.788230 0.000000 3.381983 6.465893 8.687916 5.842092 9.826062 9.188067 7.348722 7.191249 5.762379 10.438050 9.625235 4.605167 7.026743 5.047210 7.321261 6.465147 2.170777 1.105419 10.653233 9.651924 8.512950 10.124836 7.828782 7.791671 5.100887 9.812264 10.798838 11.361255 8.830058 10.387511 10.181374 7.939358 4.536966 8.396800 7.025938 2.537051 2.533869 1.793401 1.793377 0.000000 0.6087527 0.1930115 0.1528783 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= 218 218 218 218 218 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 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= 11628 NPrTT= 58414 LenC2= 10090 LenP2D= 31638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.20D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.151223899515 -805.172620161327 -0.021396261813 -805.417510828711 -0.244890667384 -804.652669055746 0.764841772965 -805.490463885711 -0.837794829965 -805.562823013590 -0.072359127879 -805.565501404818 -0.002678391228 -805.565595968316 -0.000094563498 -805.565616896176 -0.000020927860 -805.565624665932 -0.000007769756 -805.565624012117 0.000000653815 -805.565625192342 -0.000001180225 -805.565625275179 -0.000000082837 -805.565625339788 -0.000000064610 -805.565625343050 -0.000000003261 -805.565625343109 -0.000000000059 -805.565625343122 -0.000000000013 -805.565625343 17 8.026449874940e+02 -4.525671469006e+03 1.593307470560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 2818572288 MDV= 2500867395 LenX= 2500867395 LenY= 2500816778 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41133796e+00 -8.32466682e-01 -6.91903197e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 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 1 1 1 1 1 0.029359661 0.024700027 0.018306913 -0.005744308 0.050504259 0.002851093 -0.013885967 -0.001971400 0.002361612 -0.008957623 0.009148121 -0.000925700 -0.002379005 -0.004778348 0.001411338 -0.007952461 0.013920616 -0.002485154 0.024831351 -0.033261535 -0.004119477 -0.014042174 0.006789195 0.004081335 0.023304054 -0.004428456 -0.000231908 0.004725719 -0.006868613 -0.009761130 0.004921022 0.001329556 0.008990648 -0.016773596 -0.018420068 0.000544970 0.002165635 -0.012267098 0.000121334 -0.003620649 -0.003939543 -0.000150711 -0.000340360 -0.006633111 -0.000399010 -0.013552108 -0.010064841 -0.000143160 -0.011566906 0.015444754 -0.014933942 0.004797620 0.003652058 0.004327144 0.005567784 -0.000276567 0.003339040 -0.005207769 -0.002801756 0.005214123 -0.002458999 0.004764345 -0.003406443 0.003399468 -0.004334024 -0.004524723 0.002721322 -0.011599593 -0.006157024 0.003235194 -0.012517903 0.004509543 0.005296222 0.008743626 0.001131132 -0.006311768 0.000989039 -0.002214331 0.004777775 0.002778408 -0.003650266 0.001500346 -0.007416771 -0.002129002 -0.004092344 0.002957243 0.001700470 0.003081773 -0.006016726 0.003723334 0.006171306 0.004178782 0.000945050 0.006522919 0.000562528 -0.000492188 -0.003399883 0.006004785 0.000783197 0.000548792 -0.006519572 -0.000487536 -0.005778175 -0.002949485 0.000266400 -0.001160663 -0.006856469 -0.005211614 -0.010122611 0.000524525 -0.000115366 0.005628258 -0.000770487 -0.003129673 -0.001304392 0.003868888 0.004958322 -0.003904459 0.003831610 -0.004898644 0.050504259 0.009632825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.588061126495 -805.588127090147 -0.000065963652 -805.588126497006 0.000000593141 -805.588085905874 0.000040591132 -805.588085009153 0.000000896721 -805.588086384598 -0.000001375445 -805.588086397315 -0.000000012717 -805.588086439141 -0.000000041827 -805.588086439664 -0.000000000523 -805.588086439838 -0.000000000174 -805.588086439849 -0.000000000010 -805.588086440 11 8.015165439440e+02 -4.484088091947e+03 1.573337246562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 2818572288 MDV= 2500867395 LenX= 2500867395 LenY= 2500816778 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776606 -18.733367 -14.036039 -13.990797 -10.000902 -9.951441 -9.946859 -9.941593 -9.941210 -9.935399 -9.929897 -9.904012 -9.891229 -9.887584 -9.884944 -9.883009 -9.882681 -9.879904 -0.952141 -0.948346 -0.859647 -0.840623 -0.748614 -0.709607 -0.696362 -0.688882 -0.664671 -0.647394 -0.619759 -0.592075 -0.578344 -0.567720 -0.525358 -0.518628 -0.487361 -0.483613 -0.460832 -0.448313 -0.431005 -0.427919 -0.419554 -0.415500 -0.398692 -0.393614 -0.384933 -0.383315 -0.375667 -0.370442 -0.357514 -0.348389 -0.342946 -0.341135 -0.339021 -0.338079 -0.327490 -0.317787 -0.317623 -0.313373 -0.309059 -0.303268 -0.291536 -0.269298 -0.256995 -0.244360 -0.209862 -0.206698 -0.188245 -0.144547 -0.023438 -0.008637 0.001066 0.057032 0.065343 0.079381 0.084511 0.092827 0.096025 0.096599 0.101995 0.103914 0.113955 0.117349 0.129530 0.131351 0.138973 0.146205 0.149187 0.152980 0.158088 0.163836 0.168351 0.171404 0.172079 0.174544 0.177427 0.182162 0.192152 0.192653 0.197041 0.206865 0.207275 0.211902 0.220271 0.234856 0.240535 0.247387 0.252725 0.253655 0.269142 0.272049 0.272767 0.277793 0.285949 0.288094 0.290115 0.301587 0.302294 0.310995 0.322544 0.326007 0.327395 0.335180 0.345945 0.351972 0.366406 0.370890 0.381355 0.384884 0.390260 0.393387 0.405717 0.409484 0.415578 0.418204 0.423817 0.427809 0.439729 0.441769 0.454210 0.466877 0.472448 0.478051 0.493200 0.510093 0.513179 0.522830 0.543111 0.558923 0.602141 0.612543 0.627638 0.632610 0.648861 0.658876 0.668790 0.677748 0.704837 0.724570 0.735014 0.794152 0.816286 0.842144 0.853188 0.861765 0.872415 0.881977 0.882218 0.892695 0.910949 0.921717 0.943248 0.947593 0.955877 0.967183 0.992692 1.006559 1.012835 1.029121 1.040442 1.050826 1.054470 1.075711 1.076799 1.087317 1.088430 1.090573 1.102331 1.121394 1.134672 1.155936 1.158328 1.190704 1.195345 1.201589 1.243595 1.266717 1.293421 1.315960 1.334940 1.399456 1.434829 1.482196 1.509594 1.567503 1.686636 1.817307 22.302239 22.439519 22.499049 22.512084 22.525738 22.565337 22.604372 22.608481 22.624399 22.635400 22.640136 22.685327 22.707247 22.797888 31.509275 31.572305 41.557830 41.581306 29.116284 29.117814 22.046261 22.045441 15.957421 15.959090 15.959689 15.956965 15.955665 15.958938 15.955674 15.957248 15.957271 15.954991 15.956388 15.955860 15.955464 15.956284 2.495820 2.402282 2.046199 1.919108 1.564322 1.423599 1.546186 1.568214 1.592791 1.663672 1.651025 1.449369 1.469948 1.541140 1.515666 1.489158 1.460377 1.336414 1.296134 1.382086 1.339886 1.332320 1.050825 1.162623 1.167567 1.125455 1.346418 1.287942 1.484888 1.407180 1.187317 1.429202 1.363995 1.223227 1.260345 1.270682 1.411608 1.369583 1.354365 1.416145 1.111125 1.318901 1.481823 2.060285 1.506584 1.319061 2.147417 2.187745 1.488910 1.608591 2.086763 1.533238 1.577302 1.691337 1.385733 1.017891 1.458338 1.380794 1.332697 1.412686 1.129615 1.163981 1.052829 1.521379 1.590227 1.493043 1.254651 1.167566 1.187444 1.055417 1.135328 1.070733 1.260644 1.172819 1.078014 1.236446 1.190043 1.688821 1.398069 1.153807 1.317081 1.761095 1.431146 1.642191 1.702934 1.458046 1.293542 1.398847 1.308463 1.168818 1.394982 1.171404 1.742854 1.424897 1.488867 1.405511 1.495635 1.587275 1.543813 1.505525 1.443424 1.729209 1.971742 1.756993 1.890583 1.885971 1.628277 1.737923 1.645712 1.463325 2.229136 2.103195 2.169542 1.725071 2.169861 1.774145 1.932594 1.849704 2.361551 2.213859 2.235558 1.817431 2.239166 2.585291 1.846844 2.839291 2.165084 2.145176 2.041465 1.640378 2.259931 2.216146 2.346347 2.628150 2.202446 2.335398 2.025093 2.358199 2.439694 2.542887 2.724950 2.611239 2.526870 2.787455 2.878302 2.851493 2.929342 2.915572 2.856517 2.973553 2.832070 2.792375 2.871042 2.929892 3.003137 2.848998 2.861496 2.839897 2.794021 2.921407 2.684591 2.642011 2.645022 2.597182 2.451882 2.641593 2.621931 2.605936 2.688805 2.655209 2.693112 2.739199 2.735491 2.768218 2.583404 2.680065 3.092798 2.700535 2.756365 2.940046 2.813050 2.853918 3.002850 3.832934 3.091051 3.943433 5.139044 5.434895 57.410648 57.408021 57.408155 57.404096 57.408815 57.406433 57.381727 57.406079 57.384903 57.382852 57.384172 57.394841 57.397757 57.381575 80.072791 80.070490 105.845069 105.841491 8.015165439440D+02 PT3083S 2017-04-30T08:27:26.000+02:00 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 O O 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 H H H H H -0.287851 -0.255223 -0.109275 -0.418426 -0.383663 -0.363062 0.184196 -0.474926 0.280432 -0.659484 -0.664783 0.196529 -0.348546 -0.341956 -0.271797 -0.256506 -0.240216 -0.685665 0.231913 0.233264 0.257191 0.213126 0.237026 0.233327 0.347422 0.229445 0.221968 0.222462 0.253631 0.206514 0.220988 0.238312 0.232586 0.222383 0.223702 0.203951 0.203343 0.229990 0.230636 0.207042 0.00000 -9.95144 -9.94686 -9.94159 -9.94121 -9.93540 -9.92990 -9.90401 -9.89123 -9.88758 -9.88494 -9.88301 -9.88268 -9.87990 -0.95214 -0.94835 -0.85965 -0.84062 -0.74861 -0.70961 -0.69636 -0.68888 -0.66467 -0.64739 -0.61976 -0.59208 -0.57834 -0.56772 -0.52536 -0.51863 -0.48736 -0.48361 -0.46083 -0.44831 -0.43101 -0.42792 -0.41955 -0.41550 -0.39869 -0.39361 -0.38493 -0.38331 -0.37567 -0.37044 -0.35751 -0.34839 -0.34295 -0.34113 -0.33902 -0.33808 -0.32749 -0.31779 -0.31762 -0.31337 -0.30906 -0.30327 -0.29154 -0.26930 -0.25699 -0.24436 -0.20986 -0.20670 -0.18825 -0.14455 -0.02344 -0.00864 0.00107 0.05703 0.06534 0.07938 0.08451 0.09283 0.09602 0.09660 0.10199 0.10391 0.11395 0.11735 0.12953 0.13135 0.13897 0.14620 0.14919 0.15298 0.15809 0.16384 0.16835 0.17140 0.17208 0.17454 0.17743 0.18216 0.19215 0.19265 0.19704 0.20686 0.20728 0.21190 0.22027 0.23486 0.24054 0.24739 0.25273 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5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S 1.13231 0.85939 0.93983 0.91297 1.13348 0.98787 1.31287 0.34454 0.20257 0.47707 1.13251 0.85922 0.96920 0.87054 1.28989 1.04329 1.04652 0.45090 0.23051 0.40230 1.15921 0.83107 0.82109 0.69558 0.95514 0.94569 1.17389 0.04659 0.05679 0.43440 1.15901 0.83128 0.80892 0.73024 0.92567 1.00079 1.21862 0.07529 0.18785 0.47723 1.17432 0.81430 0.73358 0.64414 0.95014 0.77584 0.90841 0.17069 0.07395 0.13040 1.17432 0.81427 0.73516 0.62408 0.84016 0.88133 0.91032 0.10696 0.13423 0.12090 1.17453 0.81408 0.78582 0.24885 0.87018 0.87167 0.73886 0.06483 0.05135 0.17821 1.17423 0.81422 0.72648 0.66728 0.81476 0.90394 0.94615 0.09001 0.14187 0.19031 1.17434 0.81404 0.76363 0.31397 0.85105 0.92733 0.81136 -0.04346 -0.08453 0.19835 1.17426 0.81439 0.72707 0.67325 0.92564 0.91184 0.86856 0.22716 0.19518 0.12707 1.17425 0.81438 0.72694 0.67625 0.92402 0.91453 0.86793 0.22335 0.20361 0.13473 1.17438 0.81395 0.76750 0.31048 0.95072 0.74694 0.85327 -0.00734 -0.02442 0.21343 1.17430 0.81416 0.74463 0.52211 0.92839 0.89218 0.81788 0.08695 0.07595 0.29571 1.17432 0.81415 0.74662 0.52002 0.91137 0.92317 0.80322 0.10526 0.04502 0.29108 1.17439 0.81415 0.75065 0.53216 0.90699 0.92992 0.77207 -0.02626 0.14029 0.25409 1.17436 0.81419 0.74724 0.53186 0.92711 0.89743 0.79230 0.10795 0.01686 0.26226 1.17442 0.81421 0.74736 0.60454 0.79136 0.82583 0.96209 0.09600 0.04547 0.17363 1.17422 0.81433 0.72521 0.69077 0.91760 0.86437 0.93641 0.19444 0.12914 0.23948 0.51450 0.26130 0.51788 0.24589 0.50875 0.23019 0.51643 0.28029 0.51055 0.25719 0.50826 0.26427 0.47414 0.15815 0.50985 0.26284 0.51007 0.27011 0.50855 0.27042 0.50868 0.23910 0.51082 0.28504 0.50890 0.27245 0.51899 0.25186 0.51721 0.24580 0.51711 0.26873 0.51660 0.26563 0.51463 0.27984 0.51457 0.27980 0.50839 0.25889 0.50831 0.25867 0.50795 0.28835 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 O O 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 H H H H H -0.302905 -0.294877 -0.119444 -0.414898 -0.375761 -0.341739 0.201613 -0.469253 0.273907 -0.644405 -0.660007 0.201091 -0.352258 -0.334222 -0.248454 -0.271565 -0.234927 -0.685956 0.224198 0.236231 0.261062 0.203284 0.232254 0.227472 0.367704 0.227308 0.219817 0.221036 0.252228 0.204140 0.218654 0.229143 0.236991 0.214166 0.217764 0.205540 0.205631 0.232721 0.233013 0.203704 0.00000 1.27677825e+00 -5.45289763e-01 -5.01040737e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2452 -1.3860 -0.0127 3.5288 -82.6142 -104.0649 -112.9895 -15.6161 0.7551 -0.7264 17.2754 -4.1754 -13.1000 -15.6161 0.7551 -0.7264 9.3339 -1.2156 35.7486 -26.5075 20.4193 3.7732 0.8080 9.1611 13.0055 5.8486 -6279.7693 -2134.8783 -357.9323 29.9713 -54.2776 72.0440 -31.4752 -54.1676 -18.8880 -1402.4986 -1268.9516 -443.5504 -20.4715 -15.2788 20.7075 0 -805.5880864 7.537E-9 4.124E-5 12.8438162,-3.1043033,-9.739513,-11.6101678,0.561393,-0.5400358 C01 [X(C14H22N2O2)] 1.2767782 -0.5452898 -0.0050104 @ 0.000027191 -0.000039207 0.000043058 0.000012833 -0.000019945 0.000044481 0.000006056 0.000072382 0.000089407 0.000022509 -0.000024860 0.000031444 0.000017206 -0.000004832 0.000016508 0.000092095 -0.000035505 -0.000026863 -0.000112413 -0.000075225 -0.000140915 0.000064652 0.000005879 0.000031290 -0.000071818 0.000106791 -0.000016068 -0.000017786 -0.000001090 0.000018835 -0.000013778 -0.000015961 -0.000037945 0.000058705 -0.000129581 0.000020982 0.000044334 0.000015956 -0.000003291 -0.000008243 0.000153687 -0.000008920 -0.000017030 -0.000057017 0.000007823 0.000059946 -0.000013774 -0.000002444 -0.000128923 0.000039768 -0.000051933 -0.000064236 -0.000011084 0.000001094 -0.000019644 -0.000018842 -0.000007034 0.000041655 0.000002348 -0.000009313 -0.000010512 -0.000006515 -0.000005091 -0.000040486 0.000019191 0.000017296 -0.000019566 0.000039497 -0.000007926 -0.000011010 0.000035766 -0.000020019 0.000005300 -0.000028779 -0.000003228 0.000027353 -0.000000616 0.000009404 -0.000012943 -0.000021999 0.000000499 -0.000007242 0.000015425 -0.000013245 0.000023254 -0.000008259 0.000000542 -0.000009261 0.000022926 -0.000009976 -0.000012838 -0.000004997 0.000013588 -0.000037863 -0.000023334 0.000002999 -0.000001337 -0.000044759 0.000014243 -0.000009005 0.000022260 0.000009402 -0.000000110 0.000000916 0.000005163 0.000024922 0.000040181 0.000020352 0.000068822 -0.000024205 -0.000007665 -0.000002361 -0.000012059 0.000011512 -0.000003168 0.000011359 -0.000020769 0.000034739 0.000018112 -0.000017275 228.16199999999986 AuxInfo=1/0/N:10,11,18,5,6,17,15,16,13,14,8,9,12,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4s7;s4;s5;s6;s1s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s6;s8;s8;s4;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000026999 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:10,11,18,5,6,17,15,16,13,14,8,9,12,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4s7;s4;s5;s6;s1s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s6;s8;s8;s4;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26623.inp" -scrdir="/scratch/" chk=000026999-Freq.chk nprocshared=8 mem=21GB #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 000026999 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000244 0.000056 0.032471 0.011719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.607770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.6461801564 224 520 224 68 68 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 0 228.16199999999986 AuxInfo=1/0/N:10,11,18,5,6,17,15,16,13,14,8,9,12,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4s7;s4;s5;s6;s1s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s6;s8;s8;s4;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294881 0.000000 6.093419 2.326418 0.000000 2.656729 2.663628 3.702490 0.000000 6.955137 3.698295 1.479992 4.353464 0.000000 6.999970 2.772352 1.484975 4.884644 2.535081 0.000000 4.716064 1.274175 1.383483 2.426263 2.531914 2.461916 0.000000 4.094723 2.449948 2.503597 1.444545 2.932378 3.873091 1.544326 0.000000 2.381223 4.039142 4.956267 1.387233 5.371840 6.221840 3.762818 2.493748 0.000000 7.553802 4.542837 2.526877 5.015930 1.545692 3.328276 3.446006 3.690085 5.917588 0.000000 7.603640 3.454975 2.517089 5.608902 3.367744 1.543291 3.315552 4.658075 6.924248 4.493833 0.000000 1.411598 4.774326 6.126248 2.424777 6.707491 7.261037 4.824398 3.782686 1.437053 7.243008 7.916304 0.000000 3.687810 5.066577 5.435824 2.477115 5.468571 6.843014 4.481011 2.973419 1.420911 5.898564 7.555182 2.448608 0.000000 2.503547 6.171051 7.402077 3.720537 7.841477 8.600863 6.146219 4.967533 2.476450 8.305026 9.251078 1.405721 2.830403 0.000000 4.225756 6.405664 6.849244 3.758134 6.819970 8.258907 5.887099 4.388512 2.466409 7.170621 8.951940 2.818610 1.416044 2.445189 0.000000 3.778100 6.878752 7.718494 4.245653 7.894027 9.046777 6.599942 5.216289 2.859590 8.276979 9.718840 2.447411 2.453415 1.420540 1.408847 0.000000 1.471227 5.515615 7.473612 4.126772 8.399881 8.274323 6.091830 5.561404 3.740357 8.982509 8.822730 2.469214 4.914875 2.917236 5.150593 4.336934 0.000000 2.410201 5.398171 7.596294 4.760183 8.721983 8.140234 6.250518 6.093296 4.777337 9.346249 8.610837 3.738321 6.096953 4.414685 6.531632 5.826849 1.526906 0.000000 7.862246 4.374548 2.099996 5.286487 1.106938 2.626834 3.327886 3.876418 6.317911 2.184557 3.047038 7.647966 6.388315 8.784369 7.720886 8.820298 9.294336 9.554176 0.000000 6.595028 3.937337 2.121610 3.944845 1.103350 3.416713 2.681796 2.512595 4.770091 2.185911 4.048015 6.165223 4.672775 7.196780 5.975649 7.119596 8.061172 8.549435 1.767984 0.000000 6.614668 2.380667 2.099777 4.806583 3.385924 1.102908 2.546620 4.063114 6.182213 3.976460 2.177736 7.059945 6.988213 8.439073 8.386598 9.033602 7.789051 7.501980 3.670457 4.207391 0.000000 7.890450 3.746233 2.108253 5.687117 2.610006 1.106186 3.301536 4.569605 6.978249 2.980563 2.193838 8.080681 7.479013 9.389684 8.885477 9.752835 9.184649 9.077280 2.530028 3.668319 1.791276 0.000000 4.666484 3.204141 2.758942 2.125071 2.783981 4.179113 2.187570 1.113701 2.835350 3.086847 5.192918 4.180747 2.962071 5.226256 4.319712 5.286582 6.120206 6.745486 3.848570 2.375270 4.415326 4.639804 0.000000 4.649697 3.148419 2.813338 2.126417 2.916297 4.204841 2.181764 1.116290 2.841343 3.936997 4.699321 4.176152 2.984932 5.226523 4.340120 5.297239 6.096374 6.711352 3.670223 2.172527 4.615358 4.901271 1.782892 0.000000 2.262246 2.169420 3.835498 1.025231 4.781455 4.769026 2.455192 2.112404 2.096738 5.486269 5.440548 2.608161 3.393248 4.009742 4.562646 4.813465 3.648319 3.997757 5.662489 4.556908 4.488600 5.657473 2.884458 2.856312 0.000000 6.899747 4.375488 2.822943 4.472503 2.199365 3.806309 3.326415 3.310315 5.267563 1.104311 5.117314 6.544231 5.249082 7.557746 6.475992 7.531594 8.302662 8.737318 3.108554 2.550099 4.214693 3.623142 2.481899 3.776678 4.982588 0.000000 8.123621 4.766737 2.799006 5.696115 2.200014 3.099375 3.863325 4.440346 6.709944 1.104728 4.353128 7.964224 6.833342 9.092174 8.128014 9.168533 9.508118 9.722867 2.551542 3.108987 3.661387 2.440223 3.923741 4.803785 6.012156 1.786130 0.000000 8.354785 5.559333 3.473183 5.772021 2.190953 4.266088 4.397070 4.419451 6.522153 1.105520 5.263710 7.899752 6.276734 8.855925 7.452177 8.661882 9.801273 10.267532 2.514401 2.523318 5.011647 3.827758 3.729355 4.473322 6.356999 1.790816 1.787861 0.000000 6.943913 3.030470 2.794798 5.171161 3.845327 2.183783 3.138650 4.429978 6.465375 5.116970 1.103111 7.340387 7.206892 8.674722 8.569374 9.228671 8.096139 7.840942 3.693677 4.304007 2.502373 3.104505 5.169623 4.432859 4.900137 5.596161 5.129102 5.927730 0.000000 8.154509 4.186925 2.795704 5.980348 3.169313 2.204989 3.766927 4.878230 7.208255 4.398326 1.105782 8.307161 7.656688 9.579765 9.029678 9.907463 9.434346 9.353251 2.537209 3.747811 3.107993 2.572291 5.351627 4.691675 5.976408 5.178275 4.369266 4.971237 1.793498 0.000000 8.419345 4.215362 3.466781 6.569226 4.298679 2.187309 4.262888 5.682297 7.913603 5.246427 1.105502 8.841764 8.605541 10.201780 10.005827 10.733526 9.566396 9.210661 3.891969 5.074666 2.530728 2.524597 6.188114 5.788082 6.304591 5.903323 4.905217 6.006120 1.789523 1.788643 0.000000 4.560992 5.029964 4.919470 2.742200 4.698886 6.386018 4.200257 2.661535 2.181640 5.095147 7.107823 3.447089 1.095190 3.925533 2.175789 3.439991 5.880264 6.958614 5.581012 3.822394 6.682002 6.923115 2.441240 2.478286 3.759846 4.527219 6.098781 5.354426 6.883529 7.088852 8.181481 0.000000 2.786040 6.873493 8.301147 4.599119 8.834385 9.425999 6.997944 5.927181 3.469360 9.302352 10.049177 2.175788 3.924954 1.094567 3.434425 2.179475 2.605905 4.123331 9.776115 8.228581 9.179199 10.247391 6.229710 6.225642 4.709977 8.537594 10.046612 9.892104 9.415148 10.438576 10.958185 5.020060 0.000000 5.321003 7.235562 7.400419 4.646043 7.162659 8.855713 6.580912 5.042082 3.452265 7.430350 9.545373 3.914493 2.174114 3.441179 1.095898 2.175823 6.227125 7.623292 8.014651 6.246838 9.083058 9.404381 4.832877 4.859560 5.524886 6.767879 8.442613 7.553547 9.232121 9.517540 10.621732 2.493003 4.342817 0.000000 4.677139 7.969420 8.793454 5.340370 8.915425 10.134085 7.691023 6.291809 3.954486 9.257014 10.798438 3.436668 3.448497 2.181873 2.181028 1.094903 4.994895 6.519080 9.831891 8.108367 10.126614 10.827661 6.317885 6.329383 5.888796 8.495611 10.166985 9.583277 10.300932 10.963526 11.818682 4.346529 2.503904 2.516706 0.000000 2.116477 6.182256 8.045788 4.633951 8.900015 8.893039 6.684451 6.060744 4.083997 9.318441 9.579768 2.754618 5.114330 2.863208 5.168376 4.222837 1.110088 2.190288 9.859056 8.562201 8.384896 9.732629 6.447791 6.671179 4.267784 8.537515 9.842350 10.108588 8.928263 10.197235 10.328348 6.120642 2.361889 6.201729 4.750424 0.000000 2.116701 6.160488 8.055236 4.626640 8.923670 8.902518 6.677137 6.046074 4.071926 9.615711 9.317694 2.745600 5.097651 2.852782 5.150864 4.208133 1.110100 2.190017 9.770895 8.483879 8.497361 9.855494 6.671929 6.405251 4.255021 8.983412 10.212089 10.382952 8.521539 9.856306 10.094116 6.102670 2.357780 6.182864 4.736650 1.801009 0.000000 2.665955 5.023077 7.228077 4.674950 8.398303 7.686162 5.931275 5.920703 4.876810 8.894269 8.292666 4.013297 6.233090 4.838907 6.793296 6.210028 2.176844 1.103362 9.258519 8.343134 6.955512 8.557059 6.479527 6.686236 3.845590 8.253054 9.176422 9.858124 7.616970 9.105647 8.836545 7.017698 4.669518 7.881680 6.964798 2.535316 3.106907 0.000000 2.661820 4.989401 7.231555 4.661469 8.416326 7.690185 5.916100 5.899187 4.861656 9.196453 7.983871 4.003347 6.214783 4.830641 6.776470 6.197693 2.176100 1.103377 9.158328 8.256566 7.083065 8.688789 6.694747 6.416326 3.824809 8.703966 9.562559 10.130725 7.132675 8.718083 8.557002 6.996891 4.666807 7.863382 6.953872 3.106547 2.536630 1.788230 0.000000 3.381983 6.465893 8.687916 5.842091 9.826062 9.188066 7.348722 7.191249 5.762379 10.438050 9.625234 4.605167 7.026743 5.047211 7.321262 6.465147 2.170776 1.105419 10.653232 9.651924 8.512949 10.124836 7.828782 7.791671 5.100887 9.812264 10.798838 11.361256 8.830058 10.387511 10.181374 7.939358 4.536967 8.396800 7.025939 2.537050 2.533869 1.793400 1.793377 0.000000 C14H22N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:10,11,18,5,6,17,15,16,13,14,8,9,12,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4s7;s4;s5;s6;s1s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s6;s8;s8;s4;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6087526 0.1930115 0.1528783 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= 11628 NPrTT= 58414 LenC2= 10090 LenP2D= 31638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.20D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.192729812715 -805.159077737721 0.033652074994 -805.420479249940 -0.261401512219 -805.425975399687 -0.005496149747 -805.556403097026 -0.130427697339 -805.585979725913 -0.029576628887 -805.587629784736 -0.001650058823 -805.588145349423 -0.000515564686 -805.588164987109 -0.000019637686 -805.588167186681 -0.000002199572 -805.588081134800 0.000086051881 -805.588081478865 -0.000000344065 -805.588081370338 0.000000108526 -805.588081609345 -0.000000239007 -805.588081627594 -0.000000018249 -805.588081629230 -0.000000001635 -805.588081629282 -0.000000000053 -805.588081629323 -0.000000000040 -805.588081629 18 8.015165208528e+02 -4.484088011536e+03 1.573337228897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 2818572288 MDV= 2500867019 LenX= 2500867019 LenY= 2500816402 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= 25200 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239512. 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= 25200 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= 1.06D-14 1.00D-09 XBig12= 3.64D+02 1.21D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.63D+02 2.49D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.19D-01 6.13D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.45D-04 1.09D-03. 62 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.20D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.49D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 6.84D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.462 -3.786 199.468 -0.427 4.892 107.441 375.548 -2.507 367.520 -1.277 20.339 167.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2079.800S 2017-04-30T08:32:02.000+02:00 -18.77662 -18.73336 -14.03603 -13.99079 -10.00090 -9.95144 -9.94686 -9.94159 -9.94121 -9.93540 -9.92990 -9.90402 -9.89123 -9.88759 -9.88494 -9.88301 -9.88268 -9.87990 -0.95215 -0.94834 -0.85964 -0.84062 -0.74860 -0.70961 -0.69636 -0.68888 -0.66467 -0.64740 -0.61976 -0.59208 -0.57834 -0.56772 -0.52536 -0.51863 -0.48736 -0.48361 -0.46083 -0.44831 -0.43100 -0.42792 -0.41956 -0.41550 -0.39869 -0.39362 -0.38493 -0.38332 -0.37567 -0.37044 -0.35752 -0.34839 -0.34295 -0.34114 -0.33902 -0.33808 -0.32749 -0.31779 -0.31762 -0.31337 -0.30906 -0.30327 -0.29154 -0.26930 -0.25700 -0.24436 -0.20986 -0.20669 -0.18825 -0.14455 -0.02343 -0.00864 0.00107 0.05703 0.06534 0.07936 0.08452 0.09282 0.09602 0.09660 0.10199 0.10391 0.11396 0.11735 0.12953 0.13135 0.13897 0.14621 0.14918 0.15297 0.15809 0.16383 0.16835 0.17140 0.17208 0.17455 0.17743 0.18216 0.19216 0.19265 0.19704 0.20686 0.20727 0.21190 0.22027 0.23485 0.24053 0.24738 0.25271 0.25365 0.26915 0.27202 0.27277 0.27779 0.28594 0.28809 0.29011 0.30158 0.30229 0.31102 0.32254 0.32600 0.32738 0.33518 0.34594 0.35198 0.36641 0.37088 0.38135 0.38488 0.39026 0.39340 0.40572 0.40948 0.41560 0.41819 0.42381 0.42780 0.43973 0.44178 0.45421 0.46687 0.47244 0.47805 0.49320 0.51009 0.51316 0.52283 0.54311 0.55889 0.60215 0.61254 0.62764 0.63261 0.64888 0.65887 0.66881 0.67774 0.70485 0.72456 0.73500 0.79416 0.81628 0.84214 0.85318 0.86176 0.87241 0.88197 0.88221 0.89269 0.91092 0.92170 0.94323 0.94759 0.95588 0.96718 0.99269 1.00655 1.01282 1.02912 1.04043 1.05082 1.05446 1.07571 1.07680 1.08732 1.08844 1.09057 1.10232 1.12140 1.13468 1.15594 1.15834 1.19070 1.19535 1.20159 1.24359 1.26672 1.29342 1.31597 1.33494 1.39945 1.43482 1.48220 1.50959 1.56750 1.68664 1.81729 22.30224 22.43953 22.49905 22.51208 22.52574 22.56534 22.60437 22.60848 22.62440 22.63540 22.64013 22.68533 22.70725 22.79789 31.50928 31.57231 41.55784 41.58130 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 O O 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 H H H H H -0.302878 -0.294890 -0.119438 -0.414955 -0.375872 -0.341738 0.201656 -0.469193 0.273907 -0.644447 -0.660061 0.201100 -0.352181 -0.334258 -0.248449 -0.271550 -0.235049 -0.685925 0.224242 0.236250 0.261075 0.203283 0.232227 0.227469 0.367691 0.227323 0.219828 0.221053 0.252241 0.204159 0.218663 0.229146 0.237003 0.214159 0.217746 0.205578 0.205658 0.232712 0.233011 0.203705 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 O O N N C C C C C C C C C C C C C C -0.302878 -0.294890 -0.119438 -0.047264 0.084619 0.122619 0.201656 -0.009497 0.273907 0.023758 0.015002 0.201100 -0.123035 -0.097255 -0.034290 -0.053804 0.176187 -0.016497 0.00000 -1.31169897e+00 -4.54659760e-01 1.87442310e-02 2.32462476e+02 -3.78616696e+00 1.99468118e+02 -4.26950208e-01 4.89157005e+00 1.07441231e+02 -7.5451 -4.1030 -0.0003 0.0004 0.0006 3.7960 27.0545 27.6131 43.7385 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 26.8509 27.3789 43.6798 63.2360 67.4107 75.8967 84.9064 110.9499 125.5658 135.9592 176.4803 189.2273 197.5299 205.2167 222.1734 243.7159 246.1807 297.1225 313.9282 326.6847 342.6898 396.0403 440.4242 453.4215 485.1941 544.7740 557.1761 562.6368 586.5664 592.2164 609.9330 643.5030 722.5151 730.2444 735.3080 770.4679 780.0855 790.0151 814.4650 830.6152 853.9945 886.4649 903.1790 909.2563 942.3340 943.3466 999.6085 1019.6076 1039.7041 1045.0108 1071.4658 1080.5714 1092.7546 1097.9707 1118.2009 1136.5624 1138.3227 1168.7515 1175.6621 1194.5754 1213.5364 1220.1314 1251.7945 1258.4785 1262.9675 1295.9136 1305.6284 1337.7322 1346.7855 1359.4768 1366.1162 1386.6689 1388.9360 1397.1496 1406.2673 1423.3144 1441.5696 1444.9190 1456.7131 1461.4145 1466.3585 1470.7275 1477.9882 1479.2156 1481.7393 1482.6251 1491.5426 1497.8011 1528.8516 1583.2385 1602.7823 1620.2917 2885.9169 2923.7484 2949.2135 2984.5678 2985.2552 2995.8941 3000.7654 3005.1652 3006.6289 3059.2492 3068.4817 3084.6126 3085.4366 3092.4462 3093.1018 3102.3444 3105.0945 3124.4591 3139.5561 3150.3951 3166.7467 3501.3289 3.8556 3.5261 3.8095 3.3061 3.3697 2.9479 4.5817 1.9343 3.8539 2.4811 2.7313 3.9101 1.4144 2.1346 2.0486 1.1911 1.5754 4.7432 2.7604 3.3927 3.2570 2.8242 3.5901 3.1028 3.2951 4.1853 4.4834 4.0384 3.0784 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