Gaussian 09 GINC-KIMIK2019 CBGUSER 000229769 EM64L-G09RevD.01 14-Dec-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 300.1881999999998 0 1 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12686.inp" -scrdir="/scratch/" chk=000229769.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229769 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 10 11 11 11 12 12 13 13 16 16 16 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 17 19 9 13 14 20 9 12 14 15 19 21 14 15 17 19 23 11 12 24 25 16 26 27 28 29 15 17 18 30 31 22 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2158 1.2155 1.1929 1.4082 1.3951 1.4642 1.3551 1.5043 1.4251 1.3912 1.4323 1.483 1.3922 1.3858 1.4387 1.4269 1.4898 1.5337 1.5339 1.1107 1.1077 1.5346 1.1078 1.1076 1.1137 1.1146 1.423 1.4441 1.5352 1.1073 1.1072 1.5269 1.1077 1.1077 1.106 1.1146 1.1074 1.1045 1.1074 1.1047 1.0961 1.096 1.0959 1.1038 1.1066 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 13 13 14 9 9 12 15 15 19 14 17 17 19 3 11 11 11 12 12 24 10 10 10 16 16 26 5 5 5 10 10 28 4 4 15 4 4 5 6 6 7 11 11 11 18 18 30 1 1 8 16 16 16 22 22 32 2 2 6 4 4 4 34 34 35 6 6 6 37 37 38 18 18 18 40 40 41 8 8 8 43 43 44 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 20 20 12 14 14 19 21 21 15 19 23 23 5 12 24 25 24 25 25 16 26 27 26 27 27 10 28 29 28 29 29 15 17 17 5 7 7 7 13 13 18 30 31 30 31 31 8 13 13 22 32 33 32 33 33 6 8 8 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 106.2832 124.142 129.5244 123.6796 118.6667 117.4857 119.847 120.324 119.8286 104.6849 126.3215 118.2936 115.385 117.8334 110.6145 110.033 110.0903 109.643 110.3148 106.0457 111.1223 109.9571 110.0965 109.7442 109.7555 106.0385 110.898 109.1408 107.541 110.7042 110.8958 107.5419 106.3148 129.8497 123.8343 125.8175 111.9612 122.1922 128.529 120.7215 110.7495 111.4265 109.9865 110.0186 109.7793 109.7646 105.7071 120.2414 127.7632 111.9952 111.6444 109.9033 109.9 109.6907 109.6817 105.8562 120.4486 122.2711 117.2803 110.9766 110.2737 111.1286 108.2742 108.2067 107.87 110.2392 110.0782 110.2517 108.9 108.4242 108.9056 111.6485 111.6592 111.1794 107.3591 107.3731 107.3865 110.3786 109.9318 110.3748 108.9028 108.3053 108.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 14 14 20 20 13 13 20 20 13 13 13 14 14 14 12 14 9 9 9 14 14 14 9 9 12 12 19 19 21 21 15 15 21 21 15 15 15 19 19 19 15 15 14 14 19 19 23 23 17 17 23 23 17 17 17 19 19 19 12 12 12 24 24 24 25 25 25 11 11 11 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 4 4 17 17 4 4 15 15 11 11 11 30 30 30 31 31 31 16 16 16 32 32 32 33 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 14 14 14 14 20 20 20 20 20 20 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 21 21 14 14 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 15 17 15 17 5 7 5 7 34 35 36 34 35 36 3 3 10 28 29 10 28 29 4 7 4 7 7 13 7 13 2 8 2 8 37 38 39 37 38 39 4 5 6 13 1 13 1 13 2 6 2 6 43 44 45 43 44 45 16 26 27 16 26 27 16 26 27 5 28 29 5 28 29 5 28 29 18 30 31 18 30 31 18 30 31 6 7 6 7 1 8 1 8 22 32 33 22 32 33 22 32 33 40 41 42 40 41 42 40 41 42 -0.7514 179.6564 -178.3832 2.0245 178.8687 0.8059 -3.6724 178.2648 -126.7883 -6.8133 112.7542 56.1592 176.1342 -64.2983 2.6073 177.7719 88.7094 -149.0751 -32.6961 -86.5082 35.7073 152.0863 19.1481 -162.975 -165.387 12.4899 179.7998 -0.1762 0.0463 -179.9297 -179.8817 0.1532 -0.127 179.9079 -60.3565 179.4885 59.3185 119.89 -0.2651 -120.435 -0.5081 -178.6519 -179.9697 0.0082 179.8143 -0.0607 -0.1716 179.9534 -179.997 -0.0326 -0.0107 179.9537 120.0853 -0.0682 -120.2203 -59.9022 179.9444 59.7923 -179.801 -58.0944 58.3833 -58.5062 63.2005 179.6782 58.0214 179.728 -63.7943 -176.651 62.0489 -57.2385 61.8238 -59.4763 -178.7637 -54.605 -175.9051 64.8075 179.9106 57.9357 -58.111 58.0798 -63.8951 -179.9419 -58.0753 179.9498 63.9031 -179.5469 0.4732 0.0763 -179.9037 -0.2943 179.5691 -179.8232 0.0402 179.9869 -58.0614 58.0488 -57.9185 64.0333 -179.8565 57.8617 179.8135 -64.0764 -60.1091 60.0902 -179.9973 177.8167 -61.9841 57.9285 61.9547 -177.846 -57.9335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13483 LenP2D= 41366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.15D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00200 0.00296 0.00308 0.00312 0.00324 0.00401 0.00413 0.00531 0.00703 0.00966 0.01001 0.01162 0.01233 0.01276 0.01431 0.01606 0.01693 0.01732 0.01755 0.02071 0.02284 0.03432 0.03492 0.03495 0.03679 0.04136 0.04269 0.04376 0.04778 0.04804 0.04823 0.04874 0.05253 0.05492 0.05557 0.07353 0.07391 0.07510 0.07528 0.07547 0.07613 0.08060 0.08315 0.08385 0.08392 0.09441 0.12001 0.12195 0.12238 0.12251 0.12605 0.15565 0.15785 0.15851 0.16000 0.16000 0.16003 0.16006 0.16011 0.16022 0.16057 0.16200 0.16462 0.21513 0.21895 0.21904 0.22036 0.22402 0.23574 0.24364 0.24942 0.24989 0.24999 0.25000 0.25009 0.25100 0.25367 0.25788 0.26238 0.27353 0.28884 0.28968 0.29066 0.29540 0.29819 0.30435 0.32146 0.32175 0.32386 0.32529 0.32732 0.32810 0.32844 0.32846 0.32863 0.32867 0.32892 0.32899 0.32910 0.32991 0.33108 0.33161 0.33195 0.33260 0.33285 0.33866 0.34115 0.34140 0.34216 0.34553 0.34798 0.36040 0.36411 0.37948 0.38727 0.39213 0.40217 0.41482 0.42119 0.44048 0.45543 0.46388 0.48201 0.51337 0.54011 0.68767 0.97145 1.02532 RFO step: Lambda=-3.45708025D-08. 1 2 3 0.00179000 0.00000111 0.00000000 0.00000057 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.40323 2.38691 2.41498 2.66747 2.63060 2.79801 2.68702 2.80957 2.64560 2.61575 2.67774 2.78858 2.58590 2.60788 2.72305 2.69011 2.80077 2.91987 2.92044 2.09155 2.09180 2.92063 2.09744 2.09704 2.08134 2.08731 2.65433 2.72461 2.92125 2.09748 2.09696 2.91781 2.09614 2.09583 2.08045 2.08010 2.08027 2.08424 2.07785 2.08413 2.09053 2.09078 2.08890 2.08266 2.07764 2.08273 1.84139 2.16529 2.27650 2.12675 2.06197 2.09410 2.08897 2.10525 2.08897 1.81496 2.22071 2.05235 2.01013 1.98100 1.94127 1.91444 1.91509 1.90039 1.91118 1.88039 1.96606 1.91013 1.91221 1.90599 1.90708 1.85930 1.96328 1.87396 1.85220 1.92670 1.92425 1.92147 1.84620 2.28925 2.14774 2.20661 1.97157 2.10500 2.19949 2.13304 1.95065 1.97415 1.90790 1.90917 1.90643 1.90688 1.85555 2.12239 2.21731 1.94348 1.97010 1.90548 1.90574 1.91214 1.91172 1.85509 2.13135 2.11939 2.03245 1.92603 1.87039 1.92619 1.92754 1.88695 1.92716 1.92174 1.87664 1.92135 1.92266 1.89806 1.92350 1.93729 1.93744 1.94563 1.87830 1.88108 1.88134 1.91988 1.87350 1.92016 1.93045 1.88992 1.93019 0.00011 3.14133 3.13942 -0.00255 3.13930 -0.00055 0.00020 -3.13965 -2.10129 -0.00177 2.09739 1.03740 3.13692 -1.04710 0.00378 3.11638 1.60562 -2.55450 -0.49994 -1.50646 0.61661 2.67117 0.01814 -3.12532 3.13130 -0.01216 3.13950 0.00011 -0.00327 3.14053 -3.14106 0.00046 0.00170 -3.13997 -1.05168 3.13655 1.04081 2.08873 -0.00622 -2.10195 0.00074 -3.13923 -3.14024 -0.00065 3.14072 -0.00099 -0.00063 3.14084 3.14155 0.00003 -0.00028 3.14139 2.10289 0.00149 -2.09976 -1.03849 -3.13989 1.04204 -3.11657 -0.99275 1.03993 -1.01319 1.11064 -3.13987 1.04926 -3.11010 -1.07743 -3.11999 1.07041 -1.05639 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0.00022 0.00024 0.00026 0.00008 0.00010 0.00010 0.00010 0.00012 0.00012 0.00011 0.00013 0.00013 0.00001 0.00003 -0.00006 -0.00005 -0.00009 -0.00001 0.00000 0.00008 0.00013 0.00013 0.00011 0.00011 0.00010 0.00009 0.00012 0.00011 0.00010 0.00002 0.00003 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00005 0.00003 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00015 0.00007 0.00009 0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00004 0.00006 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00011 -0.00004 0.00009 0.00002 0.00004 0.00000 -0.00003 0.00003 0.00004 -0.00001 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0.00014 0.00022 0.00010 0.00016 0.00014 0.00014 0.00010 0.00008 0.00008 0.00010 0.00008 0.00008 -0.00007 -0.00027 0.00013 -0.00007 0.00026 0.00011 0.00001 -0.00015 -0.00012 -0.00011 -0.00012 -0.00009 -0.00008 -0.00008 -0.00010 -0.00008 -0.00009 0.00007 0.00005 0.00006 0.00007 0.00004 0.00006 0.00005 0.00003 0.00004 0.00001 -0.00007 -0.00006 0.00001 -0.00003 -0.00003 -0.00028 0.00001 0.00008 0.00002 -0.00001 -0.00001 -0.00002 -0.00006 -0.00006 0.00014 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00003 -0.00002 -0.00001 0.00003 0.00009 -0.00003 -0.00006 0.00012 0.00005 0.00000 -0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00011 0.00000 0.00008 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00009 -0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00009 0.00002 -0.00004 0.00002 0.00008 0.00000 -0.00008 -0.00006 -0.00001 0.00010 0.00007 0.00001 -0.00011 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00003 0.00002 -0.00009 0.00024 0.00010 0.00003 -0.00011 0.00030 -0.00016 0.00052 0.00006 0.00077 0.00086 0.00074 0.00051 0.00060 0.00049 -0.00035 0.00000 0.00009 0.00010 0.00008 -0.00027 -0.00026 -0.00028 -0.00235 -0.00186 -0.00200 -0.00151 0.00015 -0.00006 0.00016 -0.00005 0.00001 0.00006 0.00000 0.00005 0.00153 0.00149 0.00157 0.00154 0.00149 0.00157 0.00002 -0.00042 -0.00005 0.00014 0.00000 0.00007 -0.00008 -0.00001 -0.00002 -0.00007 0.00005 0.00000 0.00084 0.00081 0.00090 0.00077 0.00074 0.00083 0.00013 0.00015 0.00014 0.00019 0.00021 0.00021 0.00014 0.00016 0.00016 0.00037 0.00046 0.00036 0.00031 0.00041 0.00031 0.00036 0.00046 0.00036 0.00024 0.00024 0.00024 0.00020 0.00020 0.00020 0.00022 0.00021 0.00021 -0.00006 -0.00024 0.00007 -0.00012 0.00017 0.00010 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00009 0.00009 0.00009 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 2.40324 2.38683 2.41493 2.66748 2.63056 2.79798 2.68675 2.80958 2.64568 2.61577 2.67773 2.78857 2.58589 2.60782 2.72299 2.69024 2.80076 2.91985 2.92042 2.09157 2.09181 2.92064 2.09746 2.09705 2.08131 2.08730 2.65428 2.72466 2.92126 2.09749 2.09697 2.91782 2.09615 2.09584 2.08039 2.08008 2.08028 2.08422 2.07784 2.08415 2.09057 2.09081 2.08892 2.08264 2.07765 2.08274 1.84141 2.16533 2.27645 2.12677 2.06201 2.09405 2.08900 2.10522 2.08896 1.81499 2.22079 2.05232 2.01007 1.98112 1.94132 1.91444 1.91508 1.90041 1.91115 1.88035 1.96609 1.91015 1.91218 1.90599 1.90707 1.85930 1.96326 1.87385 1.85220 1.92678 1.92427 1.92150 1.84618 2.28924 2.14777 2.20670 1.97154 2.10494 2.19948 2.13304 1.95066 1.97416 1.90790 1.90915 1.90643 1.90688 1.85556 2.12247 2.21730 1.94342 1.97012 1.90546 1.90572 1.91215 1.91173 1.85509 2.13143 2.11940 2.03235 1.92606 1.87035 1.92621 1.92762 1.88695 1.92708 1.92168 1.87663 1.92145 1.92274 1.89807 1.92339 1.93729 1.93743 1.94563 1.87830 1.88108 1.88135 1.91989 1.87349 1.92021 1.93048 1.88994 1.93010 0.00035 3.14142 3.13945 -0.00266 3.13960 -0.00071 0.00072 -3.13959 -2.10053 -0.00092 2.09813 1.03791 3.13752 -1.04662 0.00344 3.11639 1.60571 -2.55439 -0.49986 -1.50673 0.61636 2.67089 0.01579 -3.12718 3.12929 -0.01367 3.13965 0.00005 -0.00311 3.14047 -3.14105 0.00052 0.00171 -3.13992 -1.05015 3.13804 1.04238 2.09027 -0.00473 -2.10038 0.00075 -3.13964 -3.14029 -0.00051 3.14072 -0.00092 -0.00071 3.14084 3.14153 -0.00003 -0.00023 3.14140 2.10373 0.00230 -2.09886 -1.03771 -3.13915 1.04288 -3.11644 -0.99260 1.04007 -1.01299 1.11085 -3.13967 1.04940 -3.10994 -1.07728 -3.11963 1.07087 -1.05603 1.05186 -1.04083 3.11545 -0.99999 -3.09267 1.06360 3.14005 1.01179 -1.01338 1.01385 -1.11441 -3.13958 -1.01357 3.14135 1.11618 3.13996 0.00010 -0.00117 -3.14103 0.00204 -3.13951 -3.14015 0.00149 -3.13247 -1.00138 1.01997 -1.00339 1.12770 -3.13414 1.01969 -3.13240 -1.11106 -1.04341 1.04486 -3.14065 3.11244 -1.08248 1.01520 1.08396 -3.11096 -1.01328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000010 0.009176 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.553776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 10 11 11 11 12 12 13 13 16 16 16 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 17 19 9 13 14 20 9 12 14 15 19 21 14 15 17 19 23 11 12 24 25 16 26 27 28 29 15 17 18 30 31 22 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2717 1.2631 1.278 1.4116 1.3921 1.4806 1.4219 1.4868 1.4 1.3842 1.417 1.4757 1.3684 1.38 1.441 1.4235 1.4821 1.5451 1.5454 1.1068 1.1069 1.5455 1.1099 1.1097 1.1014 1.1046 1.4046 1.4418 1.5459 1.1099 1.1097 1.544 1.1092 1.1091 1.1009 1.1007 1.1008 1.1029 1.0995 1.1029 1.1063 1.1064 1.1054 1.1021 1.0994 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 13 13 14 9 9 12 15 15 19 14 17 17 19 3 11 11 11 12 12 24 10 10 10 16 16 26 5 5 5 10 10 28 4 4 15 4 4 5 6 6 7 11 11 11 18 18 30 1 1 8 16 16 16 22 22 32 2 2 6 4 4 4 34 34 35 6 6 6 37 37 38 18 18 18 40 40 41 8 8 8 43 43 44 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 20 20 12 14 14 19 21 21 15 19 23 23 5 12 24 25 24 25 25 16 26 27 26 27 27 10 28 29 28 29 29 15 17 17 5 7 7 7 13 13 18 30 31 30 31 31 8 13 13 22 32 33 32 33 33 6 8 8 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.5037 124.0622 130.4339 121.8536 118.1422 119.9833 119.689 120.6218 119.6892 103.9896 127.237 117.591 115.1719 113.503 111.2266 109.6892 109.7267 108.8844 109.5026 107.7384 112.6471 109.4422 109.5613 109.2054 109.2676 106.5302 112.4879 107.3699 106.1233 110.392 110.2517 110.0922 105.7797 131.1641 123.0562 126.4296 112.9628 120.6075 126.0217 122.214 111.7641 113.1103 109.3145 109.3875 109.2306 109.2563 106.315 121.6043 127.0426 111.3532 112.8787 109.1761 109.1907 109.5575 109.5336 106.289 122.1171 121.4323 116.4505 110.3535 107.1654 110.3627 110.4398 108.1143 110.4182 110.1078 107.5234 110.0852 110.1605 108.7511 110.2085 110.9988 111.0069 111.4763 107.6185 107.7778 107.7931 110.0013 107.3437 110.017 110.6066 108.2845 110.592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 20 20 13 13 20 20 13 13 13 14 14 14 12 14 9 9 9 14 14 14 9 9 12 12 19 19 21 21 15 15 21 21 15 15 15 19 19 19 15 15 14 14 19 19 23 23 17 17 23 23 17 17 17 19 19 19 12 12 12 24 24 24 25 25 25 11 11 11 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 4 4 17 17 4 4 15 15 11 11 11 30 30 30 31 31 31 16 16 16 32 32 32 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 13 13 13 13 14 14 14 14 20 20 20 20 20 20 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 21 21 14 14 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 15 17 15 17 5 7 5 7 34 35 36 34 35 36 3 3 10 28 29 10 28 29 4 7 4 7 7 13 7 13 2 8 2 8 37 38 39 37 38 39 4 5 6 13 1 13 1 13 2 6 2 6 43 44 45 43 44 45 16 26 27 16 26 27 16 26 27 5 28 29 5 28 29 5 28 29 18 30 31 18 30 31 18 30 31 6 7 6 7 1 8 1 8 22 32 33 22 32 33 22 32 33 40 41 42 40 41 42 40 41 0.0065 179.9847 179.8754 -0.1464 179.8688 -0.0312 0.0115 -179.8886 -120.3953 -0.1015 120.1713 59.4388 179.7325 -59.9946 0.2168 178.5555 91.995 -146.3619 -28.6447 -86.3137 35.3293 153.0465 1.0392 -179.0677 179.41 -0.6969 179.8802 0.0063 -0.1872 179.9389 -179.9693 0.0263 0.0975 -179.9069 -60.2571 179.7111 59.6343 119.6755 -0.3563 -120.4331 0.0422 -179.8644 -179.9224 -0.0373 179.9499 -0.0567 -0.0363 179.957 179.9975 0.0019 -0.016 179.9884 120.4869 0.0854 -120.3075 -59.501 -179.9025 59.7046 -178.5664 -56.8802 59.5834 -58.0513 63.6349 -179.9015 60.118 -178.1958 -61.7322 -178.7625 61.3302 -60.5269 60.249 -59.6583 178.4846 -57.3159 -177.2232 60.9196 179.898 57.9579 -58.0761 58.0777 -63.8625 -179.8964 -58.0857 179.9742 63.9402 179.9098 0.0196 -0.0706 -179.9608 0.1069 -179.886 -179.9181 0.089 -179.478 -57.3757 58.4399 -57.4908 64.6115 -179.573 58.4227 -179.475 -63.6594 -59.7881 59.8609 -179.9512 178.3242 -62.0268 58.1611 62.1012 -178.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1881999999998 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620748 0.000000 6.983378 9.196860 0.000000 3.093294 5.423811 4.105725 0.000000 5.603541 7.119010 2.183796 2.510800 0.000000 4.151628 2.300732 7.016716 3.589811 4.890518 0.000000 4.701317 4.792385 4.631207 2.310212 2.466436 2.501588 0.000000 2.304336 2.316422 7.832615 3.762580 5.977217 2.441515 4.151243 0.000000 5.817997 8.073543 1.192904 2.917802 1.355140 5.942943 3.662779 6.647308 0.000000 7.586176 7.904432 3.432261 4.620840 2.502358 5.638844 3.332318 7.398176 3.332969 0.000000 8.975564 8.822666 4.538012 6.029916 3.857210 6.608895 4.480140 8.598857 4.673104 1.533724 0.000000 6.875217 7.643939 2.753864 3.821141 1.504303 5.346984 2.878345 6.896275 2.521958 1.533866 2.522221 0.000000 2.390397 4.046588 5.446517 1.408169 3.629147 2.446043 2.311405 2.389857 4.264220 5.342333 6.663503 4.698570 0.000000 4.391525 5.738002 3.471400 1.395053 1.425134 3.566160 1.392202 4.559386 2.391718 3.281881 4.649113 2.504558 2.242929 0.000000 3.671397 3.548843 5.664012 2.265741 3.570436 1.391240 1.385808 2.779370 4.568701 4.679796 5.829938 4.225151 1.422975 2.199288 0.000000 9.867923 9.398527 5.590966 7.042399 5.032161 7.301767 5.414749 9.359654 5.749910 2.530529 1.534587 3.888491 7.572718 5.706610 6.669468 0.000000 1.215816 3.654636 6.675727 2.583476 5.009732 2.937767 3.689818 1.438688 5.484314 6.768680 8.092811 6.133928 1.444079 3.662674 2.529529 8.954738 0.000000 11.263153 10.493790 6.822594 8.430351 6.356406 8.463597 6.688333 10.642391 7.089640 3.897555 2.536368 5.058581 8.925628 7.061790 7.938260 1.535225 10.311523 0.000000 3.637075 1.215524 8.039165 4.211107 5.996305 1.432260 3.770527 1.426937 6.900086 6.986695 8.019620 6.636479 2.831070 4.592764 2.443422 8.691323 2.556936 9.873031 0.000000 3.091408 6.534259 4.004356 1.464209 3.161837 4.936055 3.737173 4.557483 2.914054 5.512529 6.962858 4.635304 2.537963 2.586501 3.682060 7.993790 3.157232 9.406131 5.326260 0.000000 5.634532 2.796110 7.617923 4.747148 5.458676 1.483011 3.009619 3.808083 6.665283 5.583753 6.254005 5.522346 3.806090 4.343401 2.493646 6.796344 4.420760 7.781214 2.522644 6.175504 0.000000 12.250591 11.270666 7.974663 9.523612 7.565223 9.363566 7.770231 11.546974 8.238536 5.063827 3.896172 6.381567 9.950362 8.198212 8.939218 2.533300 11.288267 1.526905 10.729028 10.501677 8.604159 0.000000 2.769558 2.733205 9.167619 5.070606 7.399690 3.777372 5.641056 1.489817 7.975500 8.876313 10.083583 8.369627 3.773554 5.995559 4.267709 10.813275 2.514211 12.094120 2.465445 5.620537 4.987887 12.958804 0.000000 7.100693 7.023739 4.130799 4.343805 2.766450 4.818540 2.756475 6.677848 3.749566 1.110699 2.180153 2.175270 4.815469 3.053240 3.999137 2.768477 6.194788 4.196093 6.165296 5.414732 4.694702 5.189549 8.140782 0.000000 7.804952 8.536838 3.011021 4.851412 2.718473 6.299725 3.988387 7.848924 3.108026 1.107688 2.178628 2.181619 5.717501 3.659083 5.256892 2.764271 7.101692 4.194254 7.572084 5.519151 6.380132 5.186363 9.294955 1.772215 0.000000 8.987143 8.425829 5.190191 6.145973 4.167148 6.273784 4.343225 8.404267 5.187180 2.176986 1.107770 2.752598 6.621020 4.753826 5.642482 2.175013 8.028050 2.766394 7.704166 7.211812 5.758177 4.187710 9.880499 2.539286 3.096365 0.000000 9.553668 9.722753 4.353816 6.515038 4.135969 7.471531 5.212644 9.361796 4.745618 2.178604 1.107552 2.756994 7.303528 5.164163 6.593791 2.174995 8.747083 2.766446 8.869914 7.291223 7.198171 4.187655 10.851172 3.099573 2.544483 1.769682 0.000000 6.823217 7.118320 3.732510 3.939515 2.145171 4.862262 2.594274 6.582696 3.359083 2.191074 2.798752 1.113652 4.569618 2.632841 3.894353 4.216360 5.979302 5.222416 6.184969 4.947728 4.899944 6.601791 8.054381 2.523282 3.109517 2.566283 3.141795 0.000000 7.614963 8.665047 2.452223 4.550143 2.125090 6.380842 3.922439 7.825957 2.664783 2.194246 2.763165 1.114624 5.569501 3.367859 5.228315 4.196107 6.974413 5.186503 7.640516 5.118466 6.570059 6.575348 9.278915 3.109452 2.570276 3.078547 2.531052 1.797463 0.000000 9.504272 8.677786 6.043618 6.867299 5.170214 6.695006 5.085530 8.807151 6.001064 2.762051 2.177757 4.184844 7.215386 5.581589 6.216299 1.107286 8.534187 2.175663 8.052293 7.929219 6.094101 2.765033 10.224058 2.535782 3.086448 2.539057 3.093704 4.402099 4.740016 0.000000 10.040878 9.939258 5.345097 7.199249 5.145829 7.826323 5.844291 9.723340 5.625409 2.763925 2.178124 4.188380 7.845365 5.934697 7.089451 1.107227 9.212666 2.175430 9.171653 8.001944 7.466783 2.764331 11.163068 3.095887 2.534560 3.094031 2.539610 4.760357 4.405695 1.765177 0.000000 11.273215 10.163751 7.272852 8.514476 6.549657 8.205859 6.598451 10.486885 7.438897 4.193576 2.768861 5.177820 8.894875 7.131934 7.802724 2.177547 10.261711 1.107679 9.619794 9.592425 7.390051 2.167520 11.926422 4.394782 4.737175 2.536190 3.092053 5.102176 5.361316 2.539799 3.093570 0.000000 11.729346 11.261098 6.702326 8.784293 6.529879 9.153180 7.199863 11.267965 7.138371 4.194414 2.768729 5.180125 9.413377 7.411445 8.515261 2.177541 10.832868 1.107728 10.575425 9.652214 8.558530 2.167441 12.741292 4.740255 4.396767 3.091916 2.536177 5.414142 5.067101 3.093769 2.539814 1.767628 0.000000 3.865976 7.272166 3.661771 2.127609 3.138483 5.601602 4.173148 5.344179 2.732138 5.627880 6.986775 4.529220 3.300231 2.922005 4.313406 8.153621 3.969277 9.493211 6.068911 1.106036 6.764708 10.684542 6.398191 5.728464 5.656741 7.218254 7.161383 4.833483 4.793509 8.226006 8.176925 9.665188 9.622836 0.000000 2.259753 6.322787 5.093632 2.125376 4.229321 5.077558 4.407416 4.144189 4.024301 6.541850 7.992506 5.676906 2.646725 3.463255 4.010104 8.999146 2.708105 10.418941 5.161668 1.114595 6.450902 11.491343 4.974240 6.350779 6.575475 8.187459 8.363513 5.890545 6.190333 8.864288 9.027341 10.569813 10.706622 1.799653 0.000000 3.729537 7.155879 3.697000 2.130530 3.279413 5.527182 4.179586 5.215008 2.707639 5.436756 6.938741 4.778442 3.224705 2.971518 4.263202 7.836233 3.845977 9.298710 5.959190 1.107389 6.707906 10.302066 6.249702 5.364452 5.226819 7.347442 7.249342 5.306107 5.227870 7.787399 7.695730 9.608111 9.533414 1.793042 1.796145 0.000000 6.110561 3.553169 7.474656 4.915424 5.310190 2.133702 3.001369 4.439620 6.598784 5.370369 5.871251 5.164948 4.150348 4.341048 2.806657 6.557949 4.912506 7.421019 3.247295 6.357105 1.104546 8.366259 5.654956 4.623895 6.291882 5.225599 6.744731 4.369939 6.133256 5.969824 7.333659 6.922801 8.129478 6.780757 6.719144 6.973226 0.000000 6.094038 2.339915 8.711884 5.668703 6.552442 2.133816 4.092920 4.003531 7.739367 6.647954 7.250079 6.624039 4.579802 5.395624 3.406483 7.698778 4.915848 8.605512 2.583540 7.053046 1.107372 9.336688 4.919194 5.729056 7.437983 6.708033 8.215121 5.973442 7.665505 6.928120 8.392687 8.155582 9.432823 7.680719 7.207581 7.605327 1.799637 0.000000 6.110053 3.560014 7.380227 4.910694 5.305494 2.133950 2.988560 4.441312 6.497299 5.036940 5.668012 5.268287 4.145221 4.328732 2.799952 6.011691 4.911004 7.021729 3.250782 6.343347 1.104667 7.729168 5.658675 4.044871 5.774223 5.265506 6.686602 4.783808 6.352805 5.214875 6.643838 6.702694 7.867137 6.983338 6.732354 6.710134 1.792086 1.799797 0.000000 12.438436 11.764560 7.849063 9.687667 7.686802 9.819087 8.118965 11.888270 8.199021 5.228633 4.227487 6.609758 10.205807 8.404668 9.300556 2.804059 11.540709 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0.59956 0.87999 0.89792 0.88304 0.11031 0.14623 0.12830 1.17439 0.81437 0.78666 0.14795 0.84809 0.87134 0.80727 0.10917 0.07797 0.15561 1.17421 0.81435 0.73341 0.72556 0.99023 0.74663 0.96224 0.21606 0.07428 0.21475 1.17424 0.81438 0.73389 0.71159 0.91993 0.80999 0.95861 0.15774 0.12829 0.20940 1.17422 0.81434 0.72631 0.67377 0.91250 0.91189 0.89521 0.21063 0.21135 0.17777 1.17424 0.81437 0.73372 0.70494 0.73873 0.98923 0.95852 0.07687 0.19750 0.21743 0.50968 0.24836 0.51253 0.26789 0.51413 0.28736 0.51431 0.28644 0.50466 0.24888 0.50388 0.25000 0.51450 0.28898 0.51444 0.28770 0.51493 0.28735 0.51479 0.28626 0.50740 0.24992 0.49654 0.21558 0.50599 0.23539 0.50908 0.24639 0.50027 0.22687 0.50892 0.24606 0.51489 0.27028 0.51500 0.27131 0.51539 0.26452 0.50820 0.24160 0.50123 0.22851 0.50817 0.24138 2.1323 -1.2823 -0.9511 2.6637 -143.9395 -150.0848 -133.7082 -10.5437 -1.8126 -0.9091 -1.3620 -7.5073 8.8693 -10.5437 -1.8126 -0.9091 -42.1755 -19.7988 98.7543 -13.2459 -9.8474 30.9636 -22.6140 5.7933 28.5226 6.3331 -11030.5358 -3428.9728 -426.0999 279.3555 -105.0375 4.9963 100.4286 -52.1871 90.5741 -2804.6898 -1926.8210 -589.9710 25.5445 -13.4665 123.4258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1881999999998 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713511 0.000000 7.103969 9.283030 0.000000 3.137385 5.473126 4.171150 0.000000 5.629823 7.090319 2.259278 2.492464 0.000000 4.199486 2.346574 7.033352 3.575022 4.801923 0.000000 4.735055 4.802624 4.663571 2.301445 2.404851 2.463183 0.000000 2.369473 2.344622 7.895921 3.763935 5.921422 2.414819 4.109055 0.000000 5.836736 8.123613 1.277954 2.900466 1.421911 5.933946 3.683812 6.643448 0.000000 7.551017 7.952018 3.434761 4.576064 2.521205 5.670611 3.443037 7.352097 3.408358 0.000000 8.971958 8.842317 4.520447 6.014539 3.881423 6.619032 4.561591 8.552953 4.750356 1.545130 0.000000 6.922774 7.619520 2.717718 3.823112 1.486758 5.273023 2.841890 6.852744 2.542371 1.545429 2.550468 0.000000 2.430069 4.097887 5.515373 1.411565 3.598198 2.441683 2.305403 2.380795 4.263800 5.326013 6.661785 4.691668 0.000000 4.426744 5.746797 3.536629 1.392052 1.399989 3.516313 1.368401 4.524646 2.420668 3.316823 4.685293 2.500163 2.231771 0.000000 3.694779 3.585937 5.701174 2.245838 3.507636 1.384194 1.380032 2.737610 4.568917 4.728953 5.871712 4.192630 1.404609 2.165654 0.000000 9.820471 9.474005 5.632318 7.019767 5.092347 7.390845 5.580853 9.320248 5.880172 2.571993 1.545531 3.937876 7.578514 5.778532 6.769758 0.000000 1.271734 3.698340 6.764983 2.598176 4.989059 2.929185 3.674971 1.440977 5.490048 6.725186 8.066271 6.130816 1.441802 3.654729 2.502203 8.913027 0.000000 11.251674 10.552562 6.860717 8.437976 6.429247 8.540594 6.839321 10.612765 7.226981 3.956926 2.579506 5.129782 8.951263 7.143439 8.038367 1.545857 10.293375 0.000000 3.704951 1.263097 8.079536 4.211942 5.921708 1.416999 3.728972 1.423544 6.898168 6.977784 7.993423 6.570766 2.835116 4.551827 2.422151 8.711780 2.566208 9.887246 0.000000 3.130955 6.608196 4.086283 1.480644 3.183717 4.942320 3.745374 4.588968 2.875740 5.431324 6.928596 4.664047 2.554612 2.608390 3.677879 7.916832 3.193009 9.374418 5.354525 0.000000 5.675137 2.827382 7.585175 4.712124 5.331791 1.475655 2.951441 3.778206 6.635009 5.642300 6.272241 5.398415 3.789997 4.268350 2.484838 6.954004 4.404728 7.906858 2.501353 6.161120 0.000000 12.206087 11.371253 8.062122 9.530029 7.666982 9.497433 7.976937 11.521992 8.416839 5.146764 3.958075 6.474224 9.982981 8.307147 9.080105 2.574814 11.259495 1.544040 10.778137 10.444304 8.830814 0.000000 2.803362 2.725408 9.236093 5.066626 7.343463 3.744596 5.591154 1.482104 7.967045 8.806976 10.015708 8.323441 3.753881 5.956435 4.218577 10.734991 2.500271 12.027098 2.453139 5.648955 4.954457 12.882155 0.000000 7.020068 7.099952 4.157682 4.270209 2.769187 4.899676 2.938284 6.619755 3.827956 1.106801 2.182842 2.172691 4.784518 3.090313 4.082545 2.804152 6.121024 4.247352 6.176657 5.286169 4.851551 5.264404 8.049639 0.000000 7.734792 8.635897 3.024304 4.784095 2.756130 6.381287 4.139247 7.819014 3.195974 1.106931 2.183421 2.180795 5.700756 3.707969 5.336039 2.821140 7.050899 4.260006 7.604318 5.376567 6.513831 5.287816 9.236015 1.787971 0.000000 9.012645 8.398061 5.148784 6.143396 4.161409 6.235067 4.369787 8.347591 5.236106 2.181974 1.109916 2.764826 6.618297 4.767252 5.652607 2.179258 8.009006 2.807386 7.642224 7.215899 5.692724 4.243254 9.808331 2.538739 3.097903 0.000000 9.583395 9.729273 4.304162 6.517922 4.165525 7.456118 5.257963 9.328081 4.807898 2.183358 1.109708 2.788371 7.312150 5.197012 6.617744 2.179911 8.743102 2.808345 8.835712 7.290607 7.161050 4.249706 10.803352 3.098527 2.528358 1.778832 0.000000 6.925726 7.051385 3.679889 3.980294 2.097915 4.735375 2.478627 6.542948 3.355877 2.188060 2.811901 1.101397 4.580778 2.611865 3.831514 4.241649 6.004540 5.273499 6.089302 5.044219 4.674356 6.668943 8.020201 2.510483 3.096876 2.570101 3.162601 0.000000 7.667480 8.616885 2.306664 4.541679 2.083890 6.275159 3.841954 7.774543 2.608968 2.188640 2.804594 1.104558 5.548664 3.332583 5.164571 4.251357 6.969024 5.278164 7.553984 5.150399 6.400644 6.685402 9.231512 3.092892 2.527682 3.117551 2.585675 1.808031 0.000000 9.418034 8.768650 6.101791 6.824269 5.219884 6.815135 5.283021 8.752759 6.134103 2.798892 2.180688 4.223500 7.207531 5.651231 6.333646 1.109936 8.465707 2.179887 8.082337 7.818598 6.326318 2.797917 10.121581 2.573902 3.151230 2.533115 3.095505 4.415782 4.780775 0.000000 9.965676 10.049826 5.410480 7.163859 5.224465 7.946858 6.038379 9.691837 5.774692 2.800865 2.181431 4.240367 7.849530 6.018834 7.207919 1.109664 9.163180 2.180017 9.218230 7.888539 7.673342 2.805548 11.087909 3.127130 2.594856 3.095544 2.535418 4.785946 4.454349 1.776317 0.000000 11.281575 10.184021 7.281613 8.525968 6.595467 8.245788 6.709375 10.446984 7.547878 4.240977 2.801238 5.232038 8.916025 7.192585 7.877419 2.178655 10.246361 1.109230 9.605315 9.583733 7.455671 2.181996 11.854503 4.438406 4.788501 2.571455 3.123567 5.141144 5.441331 2.536464 3.093702 0.000000 11.746120 11.308459 6.720629 8.805118 6.606092 9.206899 7.324381 11.248556 7.265661 4.247698 2.809756 5.254229 9.446825 7.490653 8.600471 2.178724 10.833349 1.109068 10.581965 9.645798 8.631763 2.181566 12.692152 4.783369 4.445897 3.136304 2.581908 5.471753 5.167460 3.093703 2.530364 1.774972 0.000000 3.841828 7.281553 3.759010 2.130319 3.222879 5.558298 4.168874 5.309638 2.668993 5.665574 7.091193 4.668202 3.270914 2.954471 4.272652 8.217261 3.943056 9.614222 6.034863 1.100924 6.705093 10.780640 6.357172 5.713819 5.617374 7.364072 7.302259 5.046984 4.943783 8.251586 8.197807 9.810855 9.772058 0.000000 2.254072 6.346053 5.173582 2.089487 4.217339 5.028852 4.358978 4.133302 3.975205 6.404635 7.906632 5.678550 2.598782 3.434041 3.943067 8.845621 2.692882 10.316766 5.141978 1.100742 6.385850 11.343407 4.970955 6.146504 6.373267 8.148307 8.327548 5.969148 6.216002 8.661055 8.830620 10.498796 10.643498 1.808332 0.000000 3.837120 7.278862 3.744154 2.130364 3.229357 5.557986 4.171372 5.305999 2.662592 5.197804 6.729607 4.669558 3.269704 2.957670 4.273360 7.582479 3.939526 9.079894 6.032575 1.100832 6.706333 10.059909 6.352223 5.086083 4.931879 7.175410 7.072725 5.255413 5.117694 7.507181 7.410073 9.410469 9.337026 1.782548 1.808020 0.000000 6.142006 3.580034 7.385694 4.871678 5.175272 2.124402 2.940545 4.404160 6.516480 5.529485 6.027346 5.088053 4.127054 4.257552 2.796522 6.876853 4.889322 7.728060 3.222877 6.326288 1.102934 8.783376 5.616021 4.910728 6.491184 5.326521 6.813922 4.207484 5.991045 6.387165 7.670912 7.193482 8.359633 6.702011 6.651025 6.939228 0.000000 6.095494 2.309522 8.670888 5.609399 6.414138 2.088937 4.019498 3.931160 7.695043 6.693504 7.260828 6.494759 4.530615 5.303323 3.365304 7.848517 4.859993 8.727126 2.515193 7.014147 1.099550 9.563471 4.843458 5.862581 7.559996 6.637977 8.173295 5.751890 7.492945 7.149850 8.592955 8.217418 9.502675 7.591671 7.114391 7.590713 1.805938 0.000000 6.143631 3.586703 7.363635 4.865615 5.164718 2.124074 2.929857 4.407746 6.501149 5.026090 5.573059 5.070635 4.124298 4.248103 2.791990 6.078415 4.890358 7.027015 3.227111 6.321580 1.102876 7.856876 5.621610 4.138698 5.886076 5.038119 6.544640 4.437159 6.117904 5.364284 6.797578 6.612220 7.822394 6.930638 6.649478 6.699092 1.792997 1.806419 0.000000 12.365795 11.889325 7.951136 9.679990 7.798281 9.972839 8.343409 11.863716 8.387204 5.306792 4.283975 6.703243 10.231994 8.518597 9.450855 2.841448 11.500002 2.198198 11.228044 10.467323 9.440355 1.106263 13.216378 5.484715 5.214391 4.810903 4.476970 7.065782 6.855651 3.158106 2.619568 3.108315 2.547749 10.810137 11.376045 9.975359 9.450026 10.213778 8.457373 0.000000 11.923910 10.819619 8.434449 9.426399 7.790298 9.088496 7.806795 11.103017 8.635380 5.302393 4.279142 6.686714 9.742192 8.257231 8.794966 2.842197 10.946569 2.198400 10.308025 10.411007 8.372614 1.106395 12.410268 5.185857 5.512196 4.461745 4.812317 6.812299 7.066481 2.612001 3.170947 2.547898 3.108127 10.846588 11.241172 10.045766 8.430303 9.023523 7.346186 1.785738 0.000000 13.213352 12.199146 8.943137 10.513172 8.591776 10.361157 8.879587 12.459241 9.353055 6.087422 4.776860 7.325827 10.951012 9.254739 9.996288 3.538060 12.238339 2.203569 11.655933 11.451058 9.600444 1.105396 13.821714 6.254959 6.274910 4.931472 4.936800 7.449405 7.462106 3.815304 3.820502 2.529610 2.528536 11.747478 12.363448 11.095383 9.489307 10.292793 8.644415 1.786746 1.787026 0.000000 3.562532 2.688840 9.840793 5.705911 7.902843 4.060852 6.056629 2.128060 8.581775 9.404040 10.540619 8.817158 4.380247 6.517993 4.695755 11.329775 3.229326 12.558223 2.729846 6.337880 5.116283 13.465677 1.102095 8.678782 9.918112 10.235713 11.307363 8.401353 9.696392 10.733987 11.759745 12.302637 13.210492 6.921843 5.684455 7.143143 5.652106 4.867382 5.934671 13.867316 13.001087 14.363982 0.000000 2.253110 3.803529 9.188536 5.054902 7.476232 4.505361 6.013227 2.092107 7.910845 9.131749 10.435749 8.599271 3.911160 6.138326 4.695570 11.184643 2.487688 12.541048 3.361429 5.345528 5.831583 13.410730 1.099442 8.435443 9.454461 10.320314 11.169661 8.406185 9.448977 10.622801 11.449320 12.444145 13.159432 6.034949 4.507142 6.029743 6.449498 5.837537 6.454862 13.672450 12.982355 14.384482 1.810053 0.000000 3.561129 2.691603 9.830466 5.704039 7.901721 4.062273 6.056265 2.128286 8.575701 9.125033 10.295870 8.813740 4.379364 6.516673 4.696097 10.872772 3.228417 12.148612 2.731602 6.335795 5.118999 12.890226 1.102133 8.274436 9.541282 10.096425 11.155353 8.524732 9.781849 10.167745 11.219010 11.980852 12.886420 7.145652 5.683483 6.914048 5.932201 4.868723 5.662057 13.220864 12.335457 13.830119 1.786468 1.809925 0.000000 0.3707043 0.1176820 0.0936454 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13469 LenP2D= 41310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.12D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1098.85274087327 -1098.88098694587 -0.028246072606 -1097.19560274948 1.685384196392 -1099.05261184953 -1.857009100047 -1099.34156905932 -0.288957209791 -1099.35902839156 -0.017459332239 -1099.42365961171 -0.064631220147 -1099.43463025547 -0.010970643765 -1099.43605642464 -0.001426169163 -1099.43620965521 -0.000153230576 -1099.43624384201 -0.000034186797 -1099.43624729762 -0.000003455617 -1099.43618685427 0.000060443357 -1099.43618152979 0.000005324474 -1099.43618811543 -0.000006585636 -1099.43618814152 -0.000000026088 -1099.43618829431 -0.000000152796 -1099.43618832266 -0.000000028348 -1099.43618832468 -0.000000002015 -1099.43618832492 -0.000000000244 -1099.43618832490 0.000000000020 -1099.43618832493 -0.000000000024 -1099.43618832 22 1.094962659920e+03 -6.463613139488e+03 2.319550037613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38903539e-01 -5.04483486e-01 -3.74192249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 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 1 1 1 1 1 -0.040975692 0.066736735 0.010962551 -0.035604402 -0.056669169 0.001420653 0.112067679 0.049603126 -0.015174620 0.004746104 -0.006717785 0.000874221 -0.009779380 -0.054691381 -0.020677580 0.006011461 0.003095320 -0.000529135 0.003844591 0.012539611 -0.000411974 0.001931894 -0.006848478 -0.000674169 -0.114308895 -0.010927651 0.029751129 -0.002055780 -0.001485559 0.002396058 -0.001690017 0.000878250 0.002769133 -0.000608532 0.003003213 -0.005315036 0.007224443 -0.013068452 -0.001875040 -0.004256052 -0.009637480 -0.000690241 -0.007744461 0.018979311 0.002024728 0.001727102 -0.000591586 -0.004123419 0.033844421 -0.054300917 -0.009034468 0.000694757 -0.000373213 0.000157508 0.032814650 0.047421227 -0.001662439 -0.007544940 0.018049503 0.003420905 -0.000712218 -0.002418571 -0.000021361 0.005098310 -0.003524160 -0.000412977 -0.001616460 0.001300693 0.000345179 0.000586355 0.001189990 -0.003574721 0.001332220 0.001504737 -0.001838988 -0.000962919 -0.001365508 -0.000117048 0.001165588 0.001276709 0.000357580 -0.001275470 0.005116135 0.006942388 -0.003855594 -0.000847864 0.005267515 -0.001127915 -0.001496895 -0.000489697 0.001160761 0.001638995 0.000069312 -0.001397421 -0.000450397 -0.000335099 -0.000062131 0.001431186 0.000073841 0.001457669 -0.002245315 0.002254796 0.007766886 -0.007035663 -0.001786483 0.000387878 -0.002102999 -0.004243410 -0.000285013 0.001197976 0.000473964 -0.000435311 0.007225730 0.000542409 -0.000483253 0.001356578 -0.000245602 0.001820752 0.004837387 0.004269778 -0.004678492 -0.004172613 0.002522256 0.005551452 -0.003580762 -0.001739363 0.001694448 -0.000858492 0.000361420 0.006993516 -0.002209484 -0.001277090 0.001537410 -0.000762021 -0.001007365 0.114308895 0.019863111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.46099933871 -1099.46100994019 -0.000010601479 -1099.46100978577 0.000000154413 -1099.46100999758 -0.000000211809 -1099.46101001246 -0.000000014879 -1099.46101003291 -0.000000020444 -1099.46101003358 -0.000000000676 -1099.46101003362 -0.000000000036 -1099.46101003363 -0.000000000008 -1099.46101003 9 1.094441376261e+03 -6.449950411237e+03 2.312953690985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805062 -18.755645 -18.752263 -14.132431 -14.102126 -14.098023 -14.076624 -14.067125 -14.026231 -10.048970 -10.035835 -10.030526 -9.999020 -9.967987 -9.951527 -9.943439 -9.941110 -9.928295 -9.908411 -9.901369 -9.894918 -9.894113 -9.883706 -1.067032 -0.998263 -0.982839 -0.962138 -0.912812 -0.898112 -0.867323 -0.847533 -0.746091 -0.736931 -0.712714 -0.689778 -0.679098 -0.671679 -0.659088 -0.639261 -0.610764 -0.595754 -0.581840 -0.544233 -0.539168 -0.523687 -0.517031 -0.497796 -0.478901 -0.471774 -0.468450 -0.453591 -0.444798 -0.435090 -0.428162 -0.420589 -0.413887 -0.413423 -0.405863 -0.390487 -0.385784 -0.384901 -0.381165 -0.375152 -0.365870 -0.365080 -0.361405 -0.358055 -0.353496 -0.351541 -0.350300 -0.343926 -0.323771 -0.316610 -0.310761 -0.295977 -0.291478 -0.287470 -0.281585 -0.275779 -0.265909 -0.246971 -0.245930 -0.239700 -0.223336 -0.212049 -0.201800 -0.126719 -0.070377 -0.036613 -0.013212 0.046160 0.059443 0.062392 0.065361 0.066881 0.076490 0.078043 0.086020 0.092672 0.093805 0.099198 0.101906 0.115064 0.121433 0.125939 0.131330 0.134691 0.138131 0.142563 0.146297 0.154363 0.156663 0.160625 0.163451 0.167882 0.169611 0.174287 0.174488 0.174765 0.181594 0.186415 0.189170 0.194231 0.195905 0.203303 0.204482 0.208438 0.211218 0.221636 0.225807 0.228480 0.231188 0.235185 0.241564 0.247339 0.255557 0.260025 0.262521 0.270216 0.272322 0.274499 0.286120 0.291819 0.295465 0.300017 0.302805 0.307340 0.316122 0.317370 0.320923 0.332253 0.341938 0.343912 0.348322 0.350704 0.355529 0.369897 0.376579 0.381934 0.394841 0.400650 0.413312 0.415180 0.420216 0.430100 0.436184 0.447602 0.450190 0.467636 0.470467 0.475231 0.476710 0.480997 0.489090 0.497767 0.514089 0.521820 0.531486 0.536570 0.565593 0.573348 0.584636 0.600495 0.614058 0.622579 0.632581 0.660470 0.664187 0.686416 0.688084 0.712959 0.726813 0.748933 0.763203 0.772169 0.778508 0.798056 0.807620 0.812718 0.828354 0.837348 0.846834 0.867164 0.872038 0.884712 0.885753 0.904660 0.907594 0.933654 0.946472 0.960080 0.969936 0.981778 0.990008 0.993653 1.003128 1.017428 1.035199 1.043437 1.057188 1.070795 1.077292 1.079579 1.080831 1.088741 1.100890 1.104920 1.118544 1.142981 1.147262 1.151815 1.158597 1.168075 1.179129 1.195033 1.233556 1.255469 1.263761 1.277508 1.288961 1.310252 1.347969 1.415905 1.432027 1.450473 1.465454 1.521687 1.572453 1.670927 1.675115 1.717046 22.313315 22.387315 22.448998 22.486092 22.539589 22.547636 22.553145 22.557261 22.591291 22.598191 22.637999 22.664202 22.671147 22.689646 31.313810 31.444958 31.471116 31.487083 31.492915 31.563377 41.483250 41.543210 41.554408 29.116625 29.117506 29.117480 22.048689 22.043844 22.045615 22.044824 22.045689 22.045998 15.958875 15.955922 15.956545 15.952465 15.951560 15.957179 15.956408 15.957084 15.956949 15.957507 15.958162 15.958358 15.958833 15.957702 2.463974 1.991138 2.097710 2.523590 2.180345 2.183148 2.204438 2.061108 1.484927 1.754426 1.498634 1.838663 1.585878 1.599917 1.652542 1.898210 1.613590 1.674972 1.744225 1.520518 1.459804 1.364615 1.535432 2.006796 1.624589 1.467881 1.337913 1.766925 1.299111 1.069667 1.589947 1.366750 1.812922 1.130450 1.074569 1.637570 1.349888 1.648970 1.101786 1.861207 1.282308 1.202072 1.455225 1.280126 1.421174 1.255779 1.689523 1.882196 1.127836 1.230253 1.513576 1.097623 1.314078 1.426825 1.026492 1.641210 1.951405 2.340772 2.001052 1.994940 2.459044 2.558726 1.969888 2.460530 2.141685 2.228204 2.147030 2.109484 1.845128 2.536277 2.222129 1.816823 1.589053 1.191627 1.245915 1.812298 1.285814 1.569777 1.109853 1.356861 1.730546 1.467718 1.217564 1.724333 1.395703 1.368196 1.107202 1.600749 0.890473 1.234912 0.978601 1.780925 1.618377 1.023389 1.961660 0.885288 1.546223 1.157268 1.471235 1.549148 1.640817 1.443049 1.588724 1.400425 1.520526 1.549054 1.678934 1.652996 1.438481 1.478986 1.646488 1.639018 1.924276 1.852451 1.887980 1.497540 1.711873 1.347864 1.888003 1.390578 1.590590 1.316242 1.743630 1.515815 1.909505 1.994882 2.496157 1.821630 1.789776 2.232456 2.032911 1.725536 2.086241 1.884517 1.630925 1.826019 1.925824 1.933195 2.332671 1.831229 1.932066 2.217989 2.456666 2.694610 2.280572 2.473863 2.046855 2.353311 2.022125 2.569694 2.131918 2.363025 2.643824 2.930347 2.892614 1.676372 2.034664 2.199260 2.413458 2.258018 2.268695 2.272659 1.938334 2.226179 2.257977 2.468883 2.409874 2.325321 2.436251 2.360805 2.546372 2.673657 2.640052 2.563504 2.791239 2.565004 2.793095 2.746843 2.784805 2.933563 2.846796 2.979274 2.774396 2.911142 3.018084 2.908929 2.799286 2.803081 3.003168 2.633978 2.432090 2.941268 2.939012 2.900095 2.882955 2.849746 2.551738 2.743673 2.588957 2.541902 2.605872 2.561081 2.697335 2.793467 2.632432 2.775216 2.834912 2.649747 2.593011 2.830027 2.696259 2.735207 2.985804 2.851139 3.022180 3.107254 2.887105 3.100338 3.420045 3.561501 3.729217 3.942177 3.724000 4.052048 3.958764 5.190600 4.821488 5.134422 57.401991 57.403965 57.398500 57.416259 57.394000 57.394065 57.408939 57.396373 57.401048 57.404923 57.392065 57.380083 57.370658 57.396056 80.074658 80.072117 80.073658 80.072177 80.071712 80.069046 105.845311 105.844553 105.842894 1.094441376261D+03 PT6941.600S 2017-12-14T11:42:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O 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 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-0.00653 0.04496 0.01318 -0.02928 -0.00058 0.00137 0.02562 -0.00012 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13252 0.85918 0.97124 0.87091 1.21524 1.10770 1.05243 0.38278 0.30516 0.38276 1.13252 0.85919 0.97240 0.85980 1.21453 1.08027 1.08734 0.37656 0.27629 0.40465 1.13272 0.85889 0.99003 0.92909 0.99806 1.28067 1.01922 0.23263 0.42670 0.37386 1.15919 0.83100 0.82649 0.72818 0.96451 0.99520 1.11741 0.10702 0.10152 0.36969 1.15940 0.83070 0.84529 0.73004 0.97959 0.93983 1.09999 0.15376 0.01624 0.37513 1.15913 0.83108 0.82142 0.70716 0.97633 0.97768 1.15050 0.07364 0.08114 0.38471 1.15973 0.83029 0.88016 0.76859 1.00460 0.97764 0.94969 0.11831 0.09681 0.32394 1.15926 0.83099 0.82710 0.72095 0.98076 0.95876 1.12586 0.15146 0.05889 0.40841 1.16050 0.82955 0.96041 0.87315 1.01489 0.84706 0.81900 0.05686 0.13114 0.24178 1.17429 0.81421 0.72574 0.61850 0.88446 0.90675 0.86905 0.10212 0.14452 0.12210 1.17430 0.81424 0.72334 0.62393 0.87477 0.89684 0.88306 0.09749 0.14024 0.13132 1.17430 0.81417 0.73453 0.66104 0.82335 0.90586 0.91221 0.08555 0.15593 0.14769 1.17413 0.81405 0.74586 0.33517 0.89375 0.83725 0.92214 -0.06640 -0.02959 0.21487 1.17426 0.81432 0.77489 0.18758 0.83197 0.86850 0.87138 -0.02296 0.10941 0.17780 1.17423 0.81404 0.76618 0.29591 0.87633 0.88130 0.85290 0.01730 0.02323 0.19406 1.17431 0.81424 0.72491 0.61518 0.87955 0.89705 0.87378 0.10119 0.15063 0.13143 1.17447 0.81395 0.78505 0.21252 0.89386 0.82906 0.78533 0.11852 0.05969 0.16044 1.17431 0.81428 0.72457 0.60754 0.87560 0.89516 0.87884 0.11161 0.14810 0.12648 1.17443 0.81438 0.78594 0.15860 0.84137 0.85902 0.80570 0.11296 0.07575 0.16283 1.17423 0.81429 0.73754 0.72500 0.99722 0.74069 0.95783 0.20769 0.07434 0.20633 1.17423 0.81436 0.73571 0.71028 0.93074 0.81738 0.94724 0.15661 0.12863 0.20005 1.17426 0.81436 0.72488 0.68497 0.90611 0.90788 0.88575 0.20899 0.21412 0.17334 1.17424 0.81434 0.73577 0.70369 0.74534 0.99462 0.95262 0.07726 0.19058 0.21130 0.51198 0.26587 0.51214 0.26926 0.51319 0.29227 0.51313 0.28844 0.50833 0.24088 0.50582 0.24364 0.51346 0.29381 0.51341 0.29032 0.51413 0.28990 0.51406 0.28768 0.50869 0.23895 0.50169 0.20832 0.50876 0.23869 0.50923 0.24488 0.50285 0.22230 0.50927 0.24548 0.51084 0.27759 0.51087 0.27887 0.51121 0.27118 0.50833 0.23997 0.50386 0.22589 0.50834 0.24014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O 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 H H H H H -0.279926 -0.263545 -0.241866 -0.200210 -0.129966 -0.162788 -0.109776 -0.222444 0.065649 -0.361750 -0.359526 -0.414634 0.158764 0.212847 0.104523 -0.362271 0.167101 -0.356504 0.209033 -0.635159 -0.615209 -0.694670 -0.599749 0.222152 0.218599 0.194543 0.198431 0.250795 0.250540 0.192731 0.196264 0.195973 0.198254 0.252359 0.289995 0.252545 0.245886 0.274855 0.245246 0.211570 0.210257 0.217606 0.251696 0.270259 0.251521 0.00000 1.00347603e+00 -5.70994764e-01 -2.27198932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5506 -1.4513 -0.5775 2.9909 -146.6044 -152.1905 -134.7610 -11.4097 0.4352 1.1304 -2.0858 -7.6719 9.7576 -11.4097 0.4352 1.1304 -16.1082 -18.5349 112.6220 -7.9780 -12.2286 38.8169 -23.4394 1.1489 43.2209 18.4069 -11062.4522 -3430.7545 -587.3433 228.7481 -87.8301 -31.3868 162.9002 -43.2175 107.4683 -2803.8384 -1965.6278 -620.0076 11.3967 19.1824 117.8933 0 -1099.46101 7.452E-9 1.766E-5 -1.5507087,-5.7038581,7.2545668,-8.4828211,0.3235535,0.8404507 C01 [X(C14H22N6O3)] 1.003476 -0.5709948 -0.2271989 @ -0.000025983 0.000040246 0.000006107 0.000000351 0.000018889 -0.000007806 -0.000085173 -0.000025431 0.000021344 -0.000007145 0.000008887 0.000015534 0.000003761 0.000010365 -0.000002050 0.000005376 0.000004418 -0.000011629 -0.000008278 0.000021203 -0.000006359 0.000010191 0.000032209 -0.000007617 0.000091748 0.000017084 -0.000017494 -0.000002947 -0.000003201 -0.000015870 -0.000006648 0.000011420 0.000016285 0.000029105 -0.000023399 0.000020925 0.000011990 -0.000053011 -0.000015367 -0.000032559 -0.000012383 -0.000014387 -0.000000895 0.000035495 0.000011708 0.000000987 -0.000002328 -0.000005436 0.000001333 -0.000009494 0.000002353 0.000004249 -0.000000182 0.000010108 0.000012702 -0.000086576 -0.000011002 0.000003008 0.000003495 -0.000016989 -0.000004197 0.000011182 -0.000008328 -0.000000573 -0.000000763 -0.000003663 0.000006119 -0.000007617 -0.000016354 -0.000001129 0.000000428 0.000000020 0.000000552 0.000004879 0.000004411 -0.000000292 -0.000004236 -0.000001300 0.000003128 0.000003823 0.000003972 -0.000009301 0.000014130 0.000005764 -0.000003896 0.000006492 0.000006011 -0.000003396 -0.000003907 0.000002760 0.000000487 0.000004773 0.000006600 -0.000002530 -0.000000843 0.000001071 0.000000533 0.000004582 0.000004147 0.000003791 -0.000008897 0.000011563 0.000010717 -0.000005557 0.000002603 -0.000009280 0.000000472 0.000002213 0.000006239 0.000005575 0.000002339 0.000002375 0.000003415 -0.000003718 -0.000001365 -0.000010094 -0.000002024 0.000002251 0.000009161 0.000014103 -0.000009999 -0.000007501 0.000008566 0.000008397 -0.000004816 0.000000125 0.000000782 -0.000001360 -0.000003628 -0.000000249 -0.000002248 -0.000005191 -0.000004340 0.000001225 -0.000004422 300.1881999999998 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000229769 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H22N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1881999999998 0 1 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31513.inp" -scrdir="/scratch/" chk=000229769-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229769 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000046 0.084565 0.025581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.0942831584 274 640 274 86 86 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1881999999998 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713511 0.000000 7.103970 9.283030 0.000000 3.137385 5.473126 4.171150 0.000000 5.629823 7.090319 2.259278 2.492464 0.000000 4.199486 2.346574 7.033353 3.575023 4.801923 0.000000 4.735056 4.802624 4.663572 2.301446 2.404851 2.463183 0.000000 2.369473 2.344622 7.895921 3.763935 5.921422 2.414819 4.109055 0.000000 5.836737 8.123613 1.277954 2.900467 1.421911 5.933946 3.683813 6.643449 0.000000 7.551017 7.952018 3.434761 4.576064 2.521205 5.670611 3.443036 7.352097 3.408358 0.000000 8.971959 8.842317 4.520447 6.014540 3.881423 6.619033 4.561591 8.552953 4.750356 1.545131 0.000000 6.922775 7.619520 2.717719 3.823113 1.486759 5.273024 2.841890 6.852745 2.542372 1.545429 2.550468 0.000000 2.430070 4.097887 5.515373 1.411565 3.598197 2.441683 2.305404 2.380795 4.263801 5.326012 6.661785 4.691668 0.000000 4.426744 5.746797 3.536629 1.392052 1.399989 3.516313 1.368401 4.524646 2.420669 3.316823 4.685294 2.500164 2.231770 0.000000 3.694780 3.585937 5.701174 2.245838 3.507635 1.384195 1.380032 2.737610 4.568917 4.728953 5.871712 4.192630 1.404608 2.165653 0.000000 9.820472 9.474005 5.632319 7.019767 5.092347 7.390845 5.580852 9.320248 5.880172 2.571993 1.545531 3.937876 7.578513 5.778532 6.769758 0.000000 1.271734 3.698340 6.764984 2.598177 4.989060 2.929185 3.674972 1.440977 5.490049 6.725185 8.066272 6.130817 1.441803 3.654729 2.502203 8.913027 0.000000 11.251674 10.552562 6.860717 8.437976 6.429247 8.540594 6.839320 10.612765 7.226981 3.956927 2.579505 5.129782 8.951262 7.143439 8.038367 1.545857 10.293375 0.000000 3.704951 1.263097 8.079537 4.211941 5.921708 1.416999 3.728972 1.423543 6.898169 6.977784 7.993424 6.570767 2.835116 4.551826 2.422151 8.711780 2.566207 9.887246 0.000000 3.130956 6.608196 4.086283 1.480644 3.183716 4.942321 3.745375 4.588969 2.875740 5.431323 6.928596 4.664047 2.554612 2.608390 3.677879 7.916831 3.193009 9.374418 5.354525 0.000000 5.675137 2.827381 7.585175 4.712123 5.331790 1.475655 2.951441 3.778205 6.635008 5.642300 6.272241 5.398415 3.789996 4.268349 2.484838 6.954003 4.404727 7.906858 2.501354 6.161120 0.000000 12.206087 11.371253 8.062122 9.530030 7.666982 9.497433 7.976937 11.521992 8.416839 5.146765 3.958075 6.474223 9.982980 8.307147 9.080105 2.574814 11.259495 1.544040 10.778137 10.444303 8.830813 0.000000 2.803362 2.725409 9.236093 5.066626 7.343463 3.744596 5.591155 1.482104 7.967045 8.806976 10.015708 8.323442 3.753881 5.956434 4.218577 10.734991 2.500271 12.027097 2.453139 5.648955 4.954457 12.882155 0.000000 7.020068 7.099952 4.157682 4.270210 2.769188 4.899677 2.938284 6.619755 3.827956 1.106801 2.182842 2.172691 4.784517 3.090314 4.082545 2.804152 6.121025 4.247351 6.176658 5.286169 4.851550 5.264404 8.049639 0.000000 7.734792 8.635897 3.024304 4.784095 2.756130 6.381287 4.139247 7.819014 3.195974 1.106931 2.183421 2.180795 5.700756 3.707969 5.336039 2.821140 7.050899 4.260006 7.604318 5.376566 6.513830 5.287816 9.236015 1.787971 0.000000 9.012646 8.398061 5.148785 6.143396 4.161409 6.235068 4.369787 8.347592 5.236106 2.181975 1.109917 2.764826 6.618297 4.767253 5.652607 2.179259 8.009007 2.807385 7.642225 7.215899 5.692724 4.243254 9.808332 2.538739 3.097904 0.000000 9.583395 9.729273 4.304162 6.517922 4.165526 7.456118 5.257963 9.328081 4.807898 2.183359 1.109707 2.788371 7.312150 5.197013 6.617744 2.179911 8.743103 2.808345 8.835713 7.290607 7.161050 4.249706 10.803352 3.098526 2.528358 1.778832 0.000000 6.925727 7.051384 3.679890 3.980295 2.097916 4.735376 2.478627 6.542948 3.355878 2.188060 2.811901 1.101397 4.580778 2.611866 3.831514 4.241649 6.004541 5.273499 6.089303 5.044220 4.674355 6.668944 8.020202 2.510483 3.096877 2.570101 3.162602 0.000000 7.667480 8.616884 2.306664 4.541679 2.083890 6.275159 3.841953 7.774543 2.608968 2.188640 2.804595 1.104557 5.548663 3.332582 5.164571 4.251357 6.969024 5.278164 7.553983 5.150398 6.400643 6.685403 9.231511 3.092892 2.527682 3.117552 2.585676 1.808031 0.000000 9.418034 8.768650 6.101791 6.824269 5.219884 6.815135 5.283020 8.752759 6.134103 2.798892 2.180688 4.223499 7.207530 5.651232 6.333645 1.109936 8.465707 2.179887 8.082337 7.818597 6.326317 2.797917 10.121581 2.573901 3.151230 2.533115 3.095505 4.415781 4.780775 0.000000 9.965676 10.049826 5.410479 7.163860 5.224465 7.946858 6.038379 9.691837 5.774691 2.800865 2.181431 4.240367 7.849529 6.018834 7.207919 1.109665 9.163180 2.180018 9.218230 7.888538 7.673341 2.805548 11.087909 3.127130 2.594856 3.095545 2.535418 4.785946 4.454349 1.776318 0.000000 11.281575 10.184021 7.281613 8.525969 6.595467 8.245788 6.709375 10.446984 7.547878 4.240977 2.801237 5.232038 8.916025 7.192586 7.877419 2.178655 10.246361 1.109229 9.605315 9.583733 7.455671 2.181996 11.854503 4.438406 4.788501 2.571455 3.123567 5.141144 5.441331 2.536464 3.093702 0.000000 11.746120 11.308458 6.720628 8.805118 6.606092 9.206899 7.324381 11.248556 7.265661 4.247698 2.809755 5.254228 9.446824 7.490653 8.600471 2.178724 10.833349 1.109068 10.581965 9.645797 8.631762 2.181567 12.692152 4.783368 4.445896 3.136304 2.581907 5.471753 5.167460 3.093704 2.530364 1.774972 0.000000 3.841828 7.281553 3.759010 2.130319 3.222879 5.558298 4.168875 5.309638 2.668994 5.665574 7.091194 4.668203 3.270915 2.954472 4.272652 8.217262 3.943056 9.614222 6.034863 1.100925 6.705093 10.780640 6.357172 5.713819 5.617374 7.364073 7.302260 5.046985 4.943783 8.251587 8.197808 9.810856 9.772058 0.000000 2.254073 6.346053 5.173583 2.089487 4.217339 5.028852 4.358978 4.133302 3.975205 6.404635 7.906633 5.678551 2.598782 3.434041 3.943067 8.845621 2.692882 10.316766 5.141977 1.100742 6.385850 11.343407 4.970954 6.146504 6.373267 8.148308 8.327548 5.969148 6.216001 8.661055 8.830620 10.498796 10.643498 1.808332 0.000000 3.837120 7.278863 3.744155 2.130365 3.229357 5.557987 4.171373 5.305999 2.662592 5.197804 6.729607 4.669558 3.269704 2.957670 4.273360 7.582479 3.939527 9.079894 6.032574 1.100832 6.706332 10.059909 6.352223 5.086084 4.931879 7.175410 7.072726 5.255414 5.117693 7.507181 7.410073 9.410469 9.337025 1.782548 1.808020 0.000000 6.142006 3.580034 7.385694 4.871678 5.175271 2.124402 2.940545 4.404160 6.516481 5.529485 6.027346 5.088053 4.127054 4.257551 2.796522 6.876852 4.889322 7.728060 3.222878 6.326288 1.102934 8.783376 5.616021 4.910728 6.491183 5.326521 6.813922 4.207483 5.991044 6.387164 7.670912 7.193482 8.359633 6.702011 6.651024 6.939228 0.000000 6.095493 2.309521 8.670888 5.609398 6.414138 2.088936 4.019498 3.931159 7.695043 6.693504 7.260829 6.494760 4.530614 5.303323 3.365304 7.848517 4.859992 8.727126 2.515193 7.014146 1.099550 9.563472 4.843457 5.862581 7.559996 6.637978 8.173295 5.751890 7.492944 7.149850 8.592956 8.217419 9.502675 7.591671 7.114390 7.590713 1.805938 0.000000 6.143631 3.586702 7.363635 4.865614 5.164717 2.124074 2.929856 4.407746 6.501149 5.026090 5.573059 5.070635 4.124297 4.248103 2.791990 6.078414 4.890358 7.027014 3.227112 6.321580 1.102876 7.856876 5.621610 4.138698 5.886076 5.038118 6.544640 4.437159 6.117903 5.364283 6.797578 6.612220 7.822393 6.930639 6.649477 6.699092 1.792998 1.806419 0.000000 12.365796 11.889326 7.951136 9.679991 7.798281 9.972840 8.343409 11.863717 8.387204 5.306793 4.283975 6.703243 10.231994 8.518598 9.450856 2.841448 11.500003 2.198198 11.228045 10.467323 9.440355 1.106263 13.216379 5.484716 5.214392 4.810903 4.476970 7.065782 6.855652 3.158107 2.619569 3.108315 2.547749 10.810138 11.376046 9.975360 9.450026 10.213778 8.457373 0.000000 11.923910 10.819619 8.434449 9.426400 7.790298 9.088497 7.806795 11.103017 8.635380 5.302394 4.279142 6.686714 9.742191 8.257231 8.794966 2.842197 10.946569 2.198401 10.308026 10.411007 8.372614 1.106395 12.410268 5.185857 5.512197 4.461745 4.812317 6.812300 7.066482 2.612002 3.170948 2.547898 3.108128 10.846589 11.241172 10.045766 8.430303 9.023524 7.346185 1.785738 0.000000 13.213353 12.199146 8.943136 10.513172 8.591776 10.361158 8.879587 12.459241 9.353054 6.087423 4.776860 7.325826 10.951012 9.254740 9.996288 3.538060 12.238340 2.203569 11.655934 11.451057 9.600444 1.105396 13.821714 6.254959 6.274910 4.931472 4.936800 7.449405 7.462106 3.815304 3.820502 2.529610 2.528536 11.747479 12.363448 11.095384 9.489307 10.292794 8.644415 1.786745 1.787027 0.000000 3.562531 2.688840 9.840793 5.705910 7.902842 4.060851 6.056628 2.128059 8.581775 9.404039 10.540619 8.817158 4.380246 6.517992 4.695755 11.329774 3.229325 12.558222 2.729845 6.337879 5.116283 13.465677 1.102094 8.678782 9.918111 10.235712 11.307362 8.401352 9.696391 10.733986 11.759744 12.302636 13.210491 6.921842 5.684454 7.143142 5.652106 4.867381 5.934671 13.867316 13.001086 14.363982 0.000000 2.253110 3.803531 9.188537 5.054902 7.476232 4.505362 6.013228 2.092108 7.910846 9.131749 10.435749 8.599272 3.911161 6.138326 4.695570 11.184643 2.487688 12.541048 3.361429 5.345528 5.831584 13.410730 1.099442 8.435443 9.454461 10.320314 11.169662 8.406185 9.448977 10.622801 11.449320 12.444145 13.159433 6.034949 4.507142 6.029743 6.449499 5.837537 6.454863 13.672451 12.982355 14.384482 1.810053 0.000000 3.561129 2.691604 9.830467 5.704039 7.901721 4.062273 6.056266 2.128286 8.575701 9.125033 10.295871 8.813740 4.379365 6.516673 4.696098 10.872772 3.228417 12.148612 2.731601 6.335795 5.118999 12.890226 1.102132 8.274436 9.541282 10.096426 11.155354 8.524732 9.781849 10.167745 11.219010 11.980852 12.886420 7.145652 5.683483 6.914048 5.932202 4.868722 5.662057 13.220865 12.335458 13.830119 1.786468 1.809925 0.000000 C14H22N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1881999999998 AuxInfo=1/0/N:22,20,21,23,18,16,11,10,12,13,15,17,14,19,7,9,4,6,8,5,1,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1,23.1/rA:45O1O1O1NNNN2NN2CCCC3C3C3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;;s10;s5s10;s4;s4s5s7;s6s7s13;s11;s1s8s13;s16;s2s6s8;s4;s6;s18;s8;s10;s10;s11;s11;s12;s12;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3707043 0.1176820 0.0936454 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13469 LenP2D= 41310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.12D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1098.85263328576 -1098.85977925875 -0.007145972987 -1097.10746529596 1.752313962786 -1098.86864429627 -1.761179000303 -1099.29909370896 -0.430449412693 -1098.91797165213 0.381122056824 -1099.39249172104 -0.474520068905 -1099.43203934272 -0.039547621685 -1099.45792755684 -0.025888214119 -1099.46010899405 -0.002181437209 -1099.46069140566 -0.000582411603 -1099.46076117225 -0.000069766592 -1099.46079730625 -0.000036134004 -1099.46080315539 -0.000005849141 -1099.46095005431 -0.000146898919 -1099.46094886000 0.000001194312 -1099.46095057732 -0.000001717324 -1099.46095057225 0.000000005076 -1099.46095070296 -0.000000130713 -1099.46095074018 -0.000000037220 -1099.46095074129 -0.000000001110 -1099.46095074137 -0.000000000082 -1099.46095074138 -0.000000000009 -1099.46095074 23 1.094441540059e+03 -6.449950485941e+03 2.312953711983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133308. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 8.68D+02 2.26D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 6.04D+02 5.28D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.83D+00 1.07D-01. 134 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 7.26D-04 2.09D-03. 88 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.15D-07 3.84D-05. 17 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.66D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.29D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.617 37.686 246.707 -22.059 11.025 132.987 550.519 125.327 541.347 -65.650 43.630 229.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4444S 2017-12-14T12:01:31.000+01:00 -18.80507 -18.75565 -18.75226 -14.13243 -14.10212 -14.09803 -14.07663 -14.06713 -14.02624 -10.04897 -10.03583 -10.03053 -9.99901 -9.96799 -9.95152 -9.94344 -9.94111 -9.92830 -9.90840 -9.90136 -9.89491 -9.89411 -9.88370 -1.06703 -0.99826 -0.98284 -0.96214 -0.91281 -0.89811 -0.86733 -0.84753 -0.74609 -0.73693 -0.71271 -0.68978 -0.67910 -0.67168 -0.65909 -0.63926 -0.61076 -0.59575 -0.58184 -0.54423 -0.53917 -0.52368 -0.51703 -0.49780 -0.47890 -0.47177 -0.46845 -0.45359 -0.44480 -0.43509 -0.42816 -0.42059 -0.41389 -0.41343 -0.40586 -0.39049 -0.38578 -0.38490 -0.38116 -0.37515 -0.36586 -0.36508 -0.36140 -0.35805 -0.35350 -0.35154 -0.35030 -0.34393 -0.32377 -0.31661 -0.31076 -0.29598 -0.29148 -0.28747 -0.28158 -0.27578 -0.26591 -0.24697 -0.24593 -0.23970 -0.22334 -0.21205 -0.20180 -0.12672 -0.07038 -0.03662 -0.01321 0.04616 0.05945 0.06239 0.06535 0.06688 0.07649 0.07804 0.08602 0.09267 0.09381 0.09919 0.10191 0.11505 0.12143 0.12593 0.13134 0.13469 0.13813 0.14256 0.14630 0.15436 0.15659 0.16062 0.16343 0.16788 0.16961 0.17423 0.17448 0.17476 0.18160 0.18642 0.18916 0.19423 0.19589 0.20331 0.20448 0.20843 0.21120 0.22162 0.22581 0.22848 0.23117 0.23517 0.24158 0.24734 0.25557 0.26004 0.26253 0.27021 0.27231 0.27450 0.28615 0.29184 0.29549 0.30004 0.30283 0.30736 0.31614 0.31734 0.32093 0.33226 0.34195 0.34391 0.34833 0.35071 0.35552 0.36991 0.37660 0.38194 0.39485 0.40067 0.41327 0.41519 0.42025 0.43011 0.43619 0.44758 0.45019 0.46764 0.47048 0.47523 0.47670 0.48101 0.48908 0.49774 0.51407 0.52182 0.53149 0.53656 0.56559 0.57334 0.58464 0.60050 0.61407 0.62256 0.63255 0.66048 0.66418 0.68639 0.68811 0.71293 0.72680 0.74890 0.76314 0.77215 0.77850 0.79807 0.80763 0.81274 0.82834 0.83735 0.84684 0.86717 0.87203 0.88472 0.88576 0.90467 0.90761 0.93368 0.94646 0.96010 0.96995 0.98180 0.99001 0.99366 1.00314 1.01742 1.03517 1.04340 1.05718 1.07076 1.07729 1.07957 1.08083 1.08871 1.10089 1.10492 1.11854 1.14299 1.14726 1.15182 1.15860 1.16806 1.17913 1.19502 1.23354 1.25545 1.26375 1.27754 1.28895 1.31025 1.34799 1.41589 1.43202 1.45041 1.46545 1.52167 1.57244 1.67093 1.67512 1.71706 22.31332 22.38732 22.44900 22.48610 22.53959 22.54764 22.55315 22.55726 22.59129 22.59820 22.63801 22.66421 22.67116 22.68965 31.31381 31.44496 31.47111 31.48708 31.49291 31.56337 41.48325 41.54321 41.55440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O 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 H H H H H -0.279859 -0.263539 -0.241860 -0.200062 -0.130133 -0.162832 -0.109712 -0.222535 0.065623 -0.361658 -0.359500 -0.414628 0.158457 0.213132 0.104472 -0.362198 0.167067 -0.356496 0.209166 -0.635257 -0.615196 -0.694660 -0.599836 0.222126 0.218566 0.194523 0.198413 0.250796 0.250526 0.192703 0.196235 0.195966 0.198244 0.252367 0.290033 0.252569 0.245895 0.274848 0.245253 0.211560 0.210247 0.217608 0.251712 0.270316 0.251541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N N N N C C C C C C C C C C C C C C -0.279859 -0.263539 -0.241860 -0.200062 -0.130133 -0.162832 -0.109712 -0.222535 0.065623 0.079033 0.033436 0.086694 0.158457 0.213132 0.104472 0.026740 0.167067 0.037714 0.209166 0.159711 0.150799 -0.055244 0.173733 0.00000 1.03276988e+00 -4.93528057e-01 -2.72344713e-01 3.02617343e+02 3.76859517e+01 2.46706933e+02 -2.20585398e+01 1.10249336e+01 1.32987202e+02 -14.2881 -8.9969 -0.0009 -0.0003 0.0005 1.0367 7.3681 9.4146 24.4412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9874 8.7015 23.9969 47.0722 54.8068 67.8050 84.6965 90.6961 106.6844 108.9454 120.7394 124.8779 128.2569 129.9966 140.0547 189.7358 208.9684 220.7357 224.4556 241.9219 247.2659 272.7460 276.1847 310.3859 319.6102 335.5027 345.5871 360.4320 377.7013 389.1459 393.0804 428.5188 440.9030 471.3609 503.4952 525.3557 602.7012 641.9076 658.0647 688.4744 704.0548 718.6670 725.6010 734.6250 736.9246 764.7698 776.2620 799.2260 848.0325 887.9924 903.8726 947.6750 959.4578 995.3945 1006.6330 1016.6137 1028.3324 1051.1945 1061.2411 1068.7392 1076.6840 1117.5093 1128.6614 1130.1959 1132.4000 1164.8293 1185.0420 1193.5785 1206.0978 1229.3605 1231.8616 1233.1105 1262.5967 1267.5659 1283.5650 1290.0696 1292.3198 1298.9016 1315.1446 1328.0319 1335.3970 1353.0802 1356.2545 1371.7691 1385.7456 1396.4845 1415.4102 1427.9791 1434.0351 1454.9233 1462.8959 1463.5653 1466.5010 1471.2427 1474.8854 1475.1929 1476.4455 1478.9136 1479.5055 1480.3879 1485.8817 1487.6942 1503.2811 1505.6548 1576.9545 1615.9682 1642.2873 2953.9681 2958.2319 2968.6553 2972.6892 2989.8741 2992.2046 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