Gaussian 09 GINC-KIMIK2122 CBGUSER 000032089 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.27319999999975 0 1 AuxInfo=1/0/N:23,24,19,20,22,21,9,15,17,18,16,7,12,8,11,13,6,10,14,5,4,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:45SO1O1O1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s7;s1;s8;s5s9;s10;s4s11s13;s8;s10;s11;s13;s15;s17s19;s16;s18s21;s5;s5;s6;s7;s7;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27631.inp" -scrdir="/scratch/" chk=000032089.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032089 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 2 3 6 10 14 12 23 24 7 8 25 9 26 27 11 15 12 28 29 13 16 14 17 30 31 14 18 19 32 21 33 20 34 22 35 20 36 37 22 38 39 40 41 42 43 44 45 1.4534 1.4522 1.7722 1.7672 1.2282 1.458 1.4639 1.464 1.5248 1.5035 1.1003 1.5253 1.0923 1.0978 1.3962 1.4068 1.5277 1.0948 1.0964 1.3967 1.4062 1.4636 1.4018 1.0975 1.0982 1.4789 1.4086 1.3966 1.0879 1.3929 1.0878 1.3919 1.0872 1.395 1.0884 1.3908 1.0861 1.0858 1.3874 1.0859 1.0859 1.0943 1.0962 1.0971 1.0957 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 2 2 2 3 3 6 12 12 23 1 1 1 7 7 8 6 6 6 9 9 26 6 6 11 7 7 7 12 12 28 1 1 13 8 8 14 5 5 5 9 9 30 10 10 14 4 4 11 8 8 19 10 10 21 11 11 20 13 13 22 15 15 20 17 17 19 16 16 22 18 18 21 5 5 5 40 40 41 5 5 5 43 43 44 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 6 10 6 10 10 23 24 24 7 8 25 8 25 25 9 26 27 26 27 27 11 15 15 12 28 29 28 29 29 13 16 16 14 17 17 9 30 31 30 31 31 14 18 18 11 13 13 19 32 32 21 33 33 20 34 34 22 35 35 20 36 36 19 37 37 22 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.9303 106.0436 106.0771 108.2084 105.668 110.8381 110.6215 110.619 110.2851 114.3398 107.8917 102.6454 116.1397 106.4836 108.325 111.1308 112.7705 109.2282 109.8125 108.4112 105.2373 123.2133 119.0157 117.7677 110.8098 106.738 110.7012 111.872 109.0173 107.6508 126.0837 114.1008 119.7828 121.7705 121.2426 116.9113 110.3247 109.5528 111.169 108.6213 109.8939 107.1935 126.9517 118.5855 114.4605 117.5689 120.2357 122.1007 121.2682 120.2854 118.4464 120.9009 120.913 118.186 119.993 120.8379 119.1686 121.2973 120.9021 117.7933 119.9852 119.9534 120.0611 119.7336 120.1275 120.1387 119.6667 120.1218 120.2112 119.7609 120.0506 120.1877 111.955 112.5909 110.3087 109.516 104.6059 107.4707 110.6213 112.1601 110.5621 108.4035 106.5215 108.3727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 3 3 3 10 10 10 2 2 3 3 6 6 23 23 23 24 24 24 12 12 12 24 24 24 12 12 12 23 23 23 1 1 1 8 8 8 25 25 25 1 1 7 7 25 25 6 6 6 26 26 26 27 27 27 6 6 15 15 6 6 11 11 7 7 7 28 28 28 29 29 29 1 1 16 16 1 1 13 13 8 8 17 17 8 8 14 14 10 10 18 18 10 10 14 14 8 8 32 32 10 10 33 33 11 11 34 34 13 13 35 35 15 15 36 36 16 16 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 7 8 25 7 8 25 7 8 25 13 16 13 16 13 16 9 30 31 9 30 31 40 41 42 40 41 42 43 44 45 43 44 45 9 26 27 9 26 27 9 26 27 11 15 11 15 11 15 12 28 29 12 28 29 12 28 29 14 17 14 17 19 32 19 32 5 30 31 5 30 31 5 30 31 14 18 14 18 21 33 21 33 4 13 4 13 20 34 20 34 4 11 4 11 22 35 22 35 20 36 20 36 22 38 22 38 19 37 19 37 21 39 21 39 17 37 17 37 18 39 18 39 -50.6747 178.4705 64.2011 179.4493 48.5944 -65.675 64.0197 -66.8352 178.8954 130.0423 -47.8581 -101.6321 80.4675 15.369 -162.5314 -58.5981 -178.1295 63.5811 178.8974 59.366 -58.9233 73.9143 -49.993 -170.0396 -163.3866 72.7061 -47.3405 -176.5147 62.3217 -58.7609 60.7847 -60.3789 178.5386 171.7456 -64.4527 52.1806 -61.5564 62.2454 178.8787 59.1376 -177.0606 -60.4273 69.5105 -109.8079 -60.3457 120.3359 179.9522 0.6338 178.6686 -59.2946 57.5858 53.1977 175.2345 -67.885 -61.2805 60.7563 177.6368 2.8253 179.5661 -177.8483 -1.1075 179.8207 -0.2447 0.4652 -179.6002 179.1287 -60.7774 56.2014 60.1451 -179.761 -62.7822 -58.799 61.2949 178.2737 3.6972 -176.8915 -178.5112 0.9002 177.5355 -2.3666 -0.5095 179.5884 118.2397 -65.294 -58.6355 117.8308 1.1541 -179.0966 178.0468 -2.2038 -145.6703 37.9555 34.8976 -141.4766 -0.6765 -179.6723 178.8067 -0.1891 0.137 179.9718 -179.7988 0.036 -0.1399 -179.9601 179.7648 -0.0554 -0.5198 179.6498 179.7266 -0.1037 0.0372 -179.6286 179.0632 -0.6027 -0.1126 179.7178 -179.9472 -0.1168 0.3732 -179.9614 -179.8067 -0.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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= 18145 NPrTT= 91517 LenC2= 15815 LenP2D= 48985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.09D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00284 0.00414 0.00505 0.00744 0.00851 0.00982 0.01260 0.01348 0.01528 0.01662 0.01779 0.01875 0.01972 0.02063 0.02068 0.02078 0.02091 0.02109 0.02127 0.02172 0.02181 0.02194 0.02205 0.02215 0.02225 0.02525 0.03311 0.03746 0.03834 0.04087 0.04465 0.04934 0.04972 0.05342 0.05573 0.06488 0.07041 0.07078 0.07467 0.07529 0.07838 0.08112 0.08437 0.09467 0.09481 0.09632 0.11654 0.12052 0.12244 0.12675 0.12967 0.14814 0.15760 0.15978 0.15985 0.15994 0.16000 0.16001 0.16001 0.16004 0.16006 0.16016 0.16022 0.16036 0.16142 0.16182 0.17945 0.17975 0.18529 0.21359 0.21896 0.21996 0.22002 0.22016 0.22537 0.22718 0.23372 0.23872 0.24129 0.24713 0.25032 0.25865 0.28297 0.29770 0.29825 0.30711 0.31917 0.33562 0.33854 0.33950 0.34010 0.34033 0.34089 0.34109 0.34128 0.34165 0.34256 0.34310 0.34467 0.34691 0.34775 0.35055 0.35098 0.35128 0.35144 0.35277 0.35291 0.35299 0.35574 0.36414 0.36747 0.37345 0.38464 0.40494 0.41307 0.41715 0.42012 0.44520 0.45197 0.45621 0.45806 0.46187 0.46907 0.47087 0.48987 0.55213 0.91859 0.94280 RFO step: Lambda=-4.10300272D-08. 1 2 3 0.00148671 0.00000132 0.00000000 0.00000057 0.00000031 0.00000031 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 R47 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 A84 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.10064 3.08347 3.77111 3.61954 2.40496 2.79765 2.79131 2.79288 2.89501 2.83108 2.08914 2.93008 2.08856 2.09536 2.70001 2.68041 2.91847 2.09278 2.08942 2.67917 2.65755 2.86036 2.68920 2.09266 2.12242 2.87718 2.70111 2.66247 2.07078 2.66600 2.07044 2.66013 2.06719 2.65670 2.06830 2.66942 2.06910 2.06891 2.67226 2.06897 2.06901 2.08475 2.11781 2.08716 2.08785 2.11678 2.08713 2.07821 1.89385 1.83963 1.90766 1.91769 1.80698 1.97834 1.96010 1.94849 1.90191 1.84284 1.72184 2.10371 1.91650 1.93603 1.93091 1.94413 1.89773 1.90828 1.90608 1.87555 2.16004 2.04632 2.07681 1.93810 1.90185 1.93281 1.92603 1.89231 1.87171 2.18897 1.94282 2.15128 2.22804 2.07128 1.98235 1.96921 1.87769 1.95219 1.89044 1.90695 1.86312 2.27157 2.01856 1.99305 2.02835 2.04376 2.20644 2.12371 2.07107 2.08840 2.08435 2.07727 2.12115 2.12279 2.06152 2.09886 2.13297 2.03720 2.11301 2.08419 2.09558 2.10341 2.08706 2.09294 2.10317 2.08231 2.09342 2.10742 2.09650 2.08846 2.09818 1.93080 1.97267 1.90989 1.88519 1.87693 1.88540 1.91202 1.98177 1.91523 1.88177 1.88382 1.88651 -1.03045 2.96956 0.96804 2.96086 0.67769 -1.32383 0.91792 -1.36525 2.91641 2.57267 -0.55285 -1.45099 1.70666 0.58490 -2.54063 -1.26026 2.93886 0.89816 2.79446 0.71040 -1.33030 1.02800 -1.08847 3.09288 -3.02070 1.14602 -0.95582 -3.05426 1.12416 -0.98900 0.98472 -1.12004 3.04998 2.82786 -1.32892 0.73469 -1.32281 0.80360 2.86721 0.95977 3.08618 -1.13340 1.18886 -1.94706 -0.97196 2.17531 3.03712 -0.09880 3.10471 -1.05343 1.00133 0.95736 3.08240 -1.14602 -1.09032 1.03472 3.08948 0.03573 3.11408 -3.11163 -0.03328 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0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00012 -0.00003 -0.00023 0.00014 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00006 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00006 -0.00003 0.00005 -0.00002 -0.00004 -0.00003 0.00003 -0.00005 0.00008 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00005 0.00010 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00005 0.00001 0.00006 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00033 -0.00014 -0.00019 -0.00027 -0.00008 -0.00013 -0.00030 -0.00010 -0.00015 0.00026 0.00031 0.00025 0.00030 0.00020 0.00025 0.00030 0.00020 0.00018 0.00035 0.00025 0.00024 -0.00009 -0.00009 -0.00007 -0.00012 -0.00012 -0.00010 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00001 -0.00001 -0.00009 -0.00003 -0.00004 -0.00013 -0.00028 -0.00034 -0.00024 -0.00030 -0.00025 -0.00031 -0.00009 -0.00007 -0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00015 0.00003 0.00020 0.00009 0.00003 0.00001 -0.00003 -0.00005 0.00002 0.00009 0.00014 -0.00001 0.00006 0.00011 0.00001 0.00008 0.00013 0.00024 0.00015 0.00018 0.00009 -0.00014 -0.00010 -0.00009 -0.00005 0.00039 0.00056 0.00050 0.00067 -0.00008 -0.00003 -0.00017 -0.00013 -0.00057 -0.00075 -0.00048 -0.00065 0.00002 0.00000 -0.00006 -0.00008 -0.00005 -0.00009 -0.00003 -0.00006 -0.00002 0.00017 -0.00006 0.00014 0.00000 -0.00004 -0.00005 -0.00009 -0.00012 -0.00007 -0.00010 -0.00005 0.00006 0.00010 0.00010 0.00014 0.00013 0.00007 -0.00007 -0.00013 0.00009 0.00000 -0.00060 -0.00048 0.00004 0.00003 0.00001 -0.00006 0.00004 0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00005 0.00001 0.00004 0.00006 0.00001 -0.00002 0.00011 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00010 0.00016 0.00001 -0.00007 0.00029 -0.00032 -0.00004 0.00009 -0.00003 0.00024 0.00002 0.00017 -0.00024 -0.00002 -0.00007 0.00005 -0.00008 0.00014 -0.00007 -0.00004 0.00000 0.00003 -0.00007 0.00003 -0.00006 0.00003 0.00002 0.00000 -0.00005 0.00007 -0.00011 0.00019 -0.00008 0.00017 -0.00008 -0.00009 -0.00003 0.00004 -0.00003 0.00008 -0.00008 0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00016 0.00025 0.00001 -0.00001 0.00000 0.00007 -0.00015 0.00008 0.00005 -0.00007 0.00002 0.00004 -0.00007 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00001 0.00002 -0.00001 0.00007 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00104 -0.00091 -0.00090 -0.00097 -0.00084 -0.00083 -0.00110 -0.00097 -0.00097 0.00157 0.00145 0.00164 0.00152 0.00152 0.00140 -0.00008 -0.00018 -0.00023 -0.00008 -0.00019 -0.00023 -0.00103 -0.00096 -0.00098 -0.00097 -0.00089 -0.00091 0.00005 0.00009 0.00005 0.00005 0.00010 0.00005 -0.00079 -0.00090 -0.00086 -0.00074 -0.00085 -0.00081 -0.00110 -0.00121 -0.00117 -0.00050 -0.00036 -0.00067 -0.00052 -0.00033 -0.00018 0.00076 0.00074 0.00085 0.00087 0.00086 0.00097 0.00094 0.00092 0.00103 0.00035 0.00034 0.00021 0.00019 -0.00021 -0.00019 -0.00007 -0.00005 0.00076 0.00084 0.00088 0.00076 0.00084 0.00088 0.00071 0.00079 0.00083 0.00000 0.00000 0.00014 0.00014 -0.00007 -0.00011 -0.00019 -0.00023 0.00124 0.00170 0.00126 0.00171 -0.00017 -0.00013 -0.00017 -0.00013 -0.00161 -0.00208 -0.00161 -0.00208 0.00000 0.00003 0.00001 0.00003 -0.00007 -0.00001 -0.00009 -0.00004 0.00009 0.00014 0.00013 0.00018 0.00002 0.00000 -0.00002 -0.00004 -0.00009 -0.00006 -0.00012 -0.00008 0.00010 0.00011 0.00004 0.00006 0.00004 0.00001 -0.00001 -0.00004 3.10072 3.08347 3.77052 3.61906 2.40501 2.79768 2.79132 2.79283 2.89505 2.83117 2.08915 2.93007 2.08855 2.09537 2.70006 2.68038 2.91850 2.09278 2.08942 2.67922 2.65756 2.86040 2.68926 2.09267 2.12240 2.87729 2.70107 2.66247 2.07077 2.66597 2.07046 2.66010 2.06718 2.65669 2.06831 2.66939 2.06910 2.06890 2.67224 2.06897 2.06901 2.08474 2.11781 2.08715 2.08785 2.11679 2.08712 2.07811 1.89401 1.83965 1.90759 1.91798 1.80666 1.97829 1.96019 1.94847 1.90215 1.84286 1.72201 2.10347 1.91649 1.93596 1.93096 1.94405 1.89786 1.90820 1.90605 1.87555 2.16007 2.04625 2.07684 1.93804 1.90188 1.93282 1.92603 1.89226 1.87177 2.18886 1.94301 2.15120 2.22821 2.07119 1.98227 1.96917 1.87772 1.95216 1.89052 1.90687 1.86315 2.27158 2.01857 1.99303 2.02830 2.04361 2.20669 2.12373 2.07106 2.08839 2.08442 2.07712 2.12124 2.12284 2.06145 2.09888 2.13300 2.03713 2.11305 2.08418 2.09562 2.10338 2.08707 2.09297 2.10314 2.08229 2.09341 2.10743 2.09649 2.08847 2.09820 1.93072 1.97267 1.90991 1.88517 1.87700 1.88540 1.91199 1.98180 1.91525 1.88173 1.88383 1.88652 -1.03149 2.96865 0.96714 2.95990 0.67686 -1.32466 0.91682 -1.36622 2.91544 2.57424 -0.55140 -1.44935 1.70818 0.58642 -2.53923 -1.26034 2.93867 0.89794 2.79438 0.71021 -1.33053 1.02697 -1.08943 3.09190 -3.02166 1.14513 -0.95673 -3.05421 1.12426 -0.98895 0.98478 -1.11994 3.05004 2.82706 -1.32982 0.73383 -1.32355 0.80275 2.86640 0.95867 3.08497 -1.13457 1.18836 -1.94741 -0.97263 2.17478 3.03679 -0.09898 3.10547 -1.05268 1.00218 0.95823 3.08326 -1.14506 -1.08939 1.03564 3.09051 0.03608 3.11442 -3.11143 -0.03309 -3.13243 0.00696 0.01469 -3.12910 -3.11950 -1.04275 0.98058 1.05282 3.12957 -1.13029 -0.99238 1.08438 3.10770 0.00198 3.14150 3.12581 -0.01786 -3.12656 0.04537 0.03057 -3.08068 2.41985 -0.82812 -0.66118 2.37403 0.03559 -3.11065 3.12255 -0.02368 -2.97412 0.27467 0.16952 -2.86487 -0.00673 3.13142 3.13313 -0.01191 0.00273 -3.13557 -3.13664 0.00824 -0.01804 3.13399 3.09242 -0.03873 -0.01841 3.11907 3.12793 -0.01778 0.01820 -3.13211 -3.11981 0.01307 -0.00111 -3.13857 3.13718 -0.00028 -0.00541 -3.13824 3.12566 -0.00717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.007456 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 2 3 6 10 14 12 23 24 7 8 25 9 26 27 11 15 12 28 29 13 16 14 17 30 31 14 18 19 32 21 33 20 34 22 35 20 36 37 22 38 39 40 41 42 43 44 45 1.6408 1.6317 1.9956 1.9154 1.2727 1.4805 1.4771 1.4779 1.532 1.4981 1.1055 1.5505 1.1052 1.1088 1.4288 1.4184 1.5444 1.1075 1.1057 1.4178 1.4063 1.5136 1.4231 1.1074 1.1231 1.5225 1.4294 1.4089 1.0958 1.4108 1.0956 1.4077 1.0939 1.4059 1.0945 1.4126 1.0949 1.0948 1.4141 1.0949 1.0949 1.1032 1.1207 1.1045 1.1048 1.1201 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 2 2 2 3 3 6 12 12 23 1 1 1 7 7 8 6 6 6 9 9 26 6 6 11 7 7 7 12 12 28 1 1 13 8 8 14 5 5 5 9 9 30 10 10 14 4 4 11 8 8 19 10 10 21 11 11 20 13 13 22 15 15 20 17 17 19 16 16 22 18 18 21 5 5 5 40 40 41 5 5 5 43 43 44 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 6 10 6 10 10 23 24 24 7 8 25 8 25 25 9 26 27 26 27 27 11 15 15 12 28 29 28 29 29 13 16 16 14 17 17 9 30 31 30 31 31 14 18 18 11 13 13 19 32 32 21 33 33 20 34 34 22 35 35 20 36 36 19 37 37 22 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.0728 108.5095 105.4032 109.3011 109.8756 103.5322 113.3503 112.3053 111.6405 108.9712 105.5869 98.6541 120.5336 109.8076 110.9262 110.6328 111.3904 108.7317 109.3362 109.2105 107.461 123.7611 117.2457 118.9925 111.0449 108.9678 110.7417 110.3532 108.4215 107.241 125.4185 111.3155 123.2593 127.6573 118.6753 113.5805 112.8273 107.5836 111.8521 108.314 109.26 106.749 130.1516 115.6551 114.1932 116.2159 117.0989 126.42 121.6798 118.6638 119.6562 119.4242 119.0189 121.5332 121.6272 118.1163 120.256 122.2099 116.7231 121.0666 119.415 120.068 120.5167 119.58 119.9167 120.5029 119.3073 119.944 120.746 120.1208 119.6602 120.2171 110.6265 113.0258 109.4285 108.0132 107.5402 108.0253 109.5506 113.5473 109.7345 107.8173 107.935 108.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2 2 2 3 3 3 10 10 10 2 2 3 3 6 6 23 23 23 24 24 24 12 12 12 24 24 24 12 12 12 23 23 23 1 1 1 8 8 8 25 25 25 1 1 7 7 25 25 6 6 6 26 26 26 27 27 27 6 6 15 15 6 6 11 11 7 7 7 28 28 28 29 29 29 1 1 16 16 1 1 13 13 8 8 17 17 8 8 14 14 10 10 18 18 10 10 14 14 8 8 32 32 10 10 33 33 11 11 34 34 13 13 35 35 15 15 36 36 16 16 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 7 8 25 7 8 25 7 8 25 13 16 13 16 13 16 9 30 31 9 30 31 40 41 42 40 41 42 43 44 45 43 44 45 9 26 27 9 26 27 9 26 27 11 15 11 15 11 15 12 28 29 12 28 29 12 28 29 14 17 14 17 19 32 19 32 5 30 31 5 30 31 5 30 31 14 18 14 18 21 33 21 33 4 13 4 13 20 34 20 34 4 11 4 11 22 35 22 35 20 36 20 36 22 38 22 38 19 37 19 37 21 39 21 39 17 37 17 37 18 39 18 -59.0407 170.1433 55.4645 169.645 38.8289 -75.8498 52.593 -78.2231 167.0982 147.4034 -31.676 -83.1359 97.7847 33.5123 -145.5672 -72.2078 168.3841 51.461 160.1108 40.7027 -76.2204 58.9001 -62.3647 177.2089 -173.0733 65.6619 -54.7646 -174.996 64.4099 -56.6654 56.4205 -64.1736 174.7511 162.0242 -76.1414 42.0945 -75.7916 46.0428 164.2787 54.9906 176.825 -64.9391 68.1167 -111.5582 -55.6892 124.6359 174.0142 -5.6608 177.887 -60.357 57.372 54.8526 176.6087 -65.6624 -62.4709 59.2851 177.014 2.0471 178.4235 -178.2833 -1.9069 -179.463 0.4095 0.846 -179.2815 -178.778 -59.7933 56.1323 60.2784 179.2632 -64.8113 -56.8999 62.0849 178.0104 0.1135 179.9946 179.0879 -1.031 -179.1349 2.606 1.7623 -176.4968 138.5763 -47.5449 -37.9551 135.9238 2.0484 -178.2199 178.9188 -1.3495 -170.3123 15.8566 9.8052 -164.0259 -0.3858 179.4155 179.5146 -0.6841 0.1604 -179.6543 -179.7109 0.4744 -1.0387 179.5566 177.1751 -2.2296 -1.0559 178.7094 179.218 -1.0166 1.0478 -179.4535 -178.745 0.7536 -0.0693 -179.8332 179.7445 -0.0194 -0.3124 -179.8082 179.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.27319999999975 AuxInfo=1/0/N:23,24,19,20,22,21,9,15,17,18,16,7,12,8,11,13,6,10,14,5,4,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:45SO1O1O1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s7;s1;s8;s5s9;s10;s4s11s13;s8;s10;s11;s13;s15;s17s19;s16;s18s21;s5;s5;s6;s7;s7;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453387 0.000000 1.452244 2.515467 0.000000 4.436326 5.389725 5.228058 0.000000 6.534866 6.644443 7.580661 5.643403 0.000000 1.772160 2.583898 2.618766 3.870159 4.966456 0.000000 2.773659 3.045401 3.976678 3.618473 3.799543 1.524849 0.000000 2.652956 3.865331 2.926412 3.387421 5.364578 1.503497 2.570162 0.000000 4.128743 4.420340 5.130679 4.177390 2.450955 2.515655 1.525272 3.083552 0.000000 1.767193 2.580281 2.572578 3.599227 7.120594 2.914039 3.438613 3.333291 4.878164 0.000000 3.277335 4.580885 3.582432 2.305336 5.828150 2.551395 3.209377 1.396213 3.777152 3.191831 0.000000 5.283326 5.340123 6.449933 4.651261 1.458047 3.869880 2.513170 4.484547 1.527710 5.773561 4.921341 0.000000 2.825136 3.769197 3.571881 2.350559 6.823802 3.283573 3.541706 3.262407 4.779576 1.396748 2.574812 5.543739 0.000000 3.336755 4.440253 4.020199 1.228245 5.919062 2.991030 3.156830 2.498659 4.008376 2.573240 1.463574 4.817081 1.478904 0.000000 3.635658 4.793444 3.456537 4.559989 5.813552 2.508241 3.640653 1.406756 3.739689 4.570618 2.399688 5.219432 4.579439 3.762704 0.000000 2.670204 2.953210 3.237453 4.739761 8.289909 4.156753 4.606583 4.695062 6.106925 1.406231 4.550433 6.887525 2.424795 3.830948 5.861116 0.000000 4.534262 5.904767 4.534270 2.905385 6.619043 3.836307 4.520357 2.438143 4.825349 4.356962 1.401759 5.924943 3.593206 2.442153 2.779128 5.619777 0.000000 4.096209 4.863700 4.767686 2.779212 7.778155 4.675800 4.757506 4.605771 5.951503 2.411997 3.705870 6.499024 1.408584 2.428250 5.888724 2.769322 4.435710 0.000000 4.793199 6.064777 4.425168 4.897946 6.614117 3.804942 4.837394 2.443147 4.800498 5.444764 2.782463 6.180989 5.220387 4.243976 1.396600 6.720192 2.406654 6.374302 0.000000 5.163319 6.537673 4.889422 4.220654 6.982403 4.324626 5.195915 2.821859 5.263093 5.357423 2.419310 6.491338 4.819594 3.730799 2.413777 6.617171 1.391913 5.756220 1.390795 0.000000 3.995848 4.272521 4.524065 4.965267 9.085443 5.322539 5.594596 5.703863 7.056743 2.435051 5.267247 7.673893 2.815415 4.287295 6.922230 1.392894 6.183249 2.406751 7.638842 7.315595 0.000000 4.560480 5.071974 5.158703 4.154689 8.853952 5.533563 5.656005 5.667529 6.988493 2.801796 4.924949 7.500153 2.443681 3.738973 6.934670 2.403796 5.681591 1.394981 7.490057 6.942666 1.387450 0.000000 6.780937 6.782920 7.699584 6.693609 1.463878 5.187733 4.253003 5.687492 2.855759 7.686609 6.439654 2.402558 7.604989 6.760105 5.876347 8.842209 7.239586 8.702145 6.749383 7.382304 9.794555 9.729847 0.000000 7.684938 7.665736 8.834050 6.448779 1.464002 6.233393 4.915767 6.690914 3.758488 8.107439 7.019468 2.402624 7.742189 6.902571 7.233407 9.185184 7.799987 8.533329 8.001711 8.263302 9.856417 9.556082 2.402550 0.000000 2.281417 2.762080 2.814382 4.919598 5.045903 1.100273 2.118457 2.123987 2.700841 3.795310 3.424868 4.118841 4.340463 4.062996 2.538608 4.903275 4.561353 5.736253 3.934689 4.762056 6.168794 6.518328 4.948578 6.377213 0.000000 3.064409 3.429112 4.340838 2.778546 4.065900 2.192638 1.092321 2.895199 2.156163 3.119011 3.038132 2.698555 2.893794 2.520966 4.163109 4.269437 4.336733 3.936927 5.190331 5.261359 5.036630 4.897141 4.833946 4.992596 3.058890 0.000000 2.911465 2.626006 4.226151 4.487874 4.078187 2.152450 1.097837 3.491457 2.142297 3.693577 4.202714 2.743320 4.076896 4.015462 4.494996 4.614029 5.554014 5.210161 5.778065 6.222178 5.642623 5.894952 4.379597 5.040510 2.437617 1.740330 0.000000 4.313478 4.475471 5.165830 5.152699 2.735330 2.704212 2.118238 3.390424 1.094820 5.397743 4.380689 2.186026 5.516867 4.831549 3.724041 6.581012 5.389168 6.776967 4.872749 5.598221 7.662066 7.745961 2.535635 4.102909 2.424438 3.031570 2.429308 0.000000 4.465225 5.057528 5.282733 3.782503 2.682224 2.752292 2.170442 2.736047 1.096391 5.085510 3.256890 2.151177 4.765969 3.709728 3.233658 6.420079 4.071236 5.918366 4.059796 4.421124 7.308786 7.092467 3.206287 4.037863 3.044768 2.554762 3.062250 1.768793 0.000000 5.424102 5.585014 6.643997 3.967283 2.097968 4.145213 2.742840 4.606068 2.146887 5.570293 4.727428 1.097488 5.118796 4.363585 5.512837 6.663483 5.683832 5.896211 6.359584 6.434303 7.275467 6.933484 3.355438 2.642488 4.645943 2.472021 3.104828 3.074598 2.473381 0.000000 5.340929 5.097312 6.601024 5.301148 2.118599 4.156552 2.725955 5.067902 2.163744 5.886574 5.598910 1.098214 5.847862 5.374285 5.865977 6.844793 6.729672 6.772596 6.957891 7.338526 7.649053 7.614383 2.700964 2.663720 4.313903 2.971295 2.497691 2.543946 3.063060 1.767234 0.000000 3.840871 4.775228 3.595820 5.475617 5.851712 2.710791 3.853477 2.169377 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1.104841 7.268936 5.968842 6.192452 4.885148 4.626376 3.564291 3.876265 8.027421 10.095717 9.204067 9.149728 9.334884 9.872168 11.010007 10.573137 3.651009 3.127305 2.393455 0.000000 8.087918 8.001351 9.538836 7.636811 2.182150 6.710295 5.298382 7.452351 4.308352 8.058937 7.819507 2.811102 7.851254 7.590132 8.158036 8.662892 8.781420 8.318581 9.097366 9.384045 9.094079 8.929502 2.795148 1.120150 6.936744 5.296774 5.312895 4.670826 4.706777 2.913424 2.797481 8.160896 8.977473 9.229299 8.411423 9.769191 10.242127 9.744369 9.476018 3.826725 2.687524 3.091549 1.797990 0.000000 7.841131 8.120563 9.164313 6.455560 2.122840 6.304142 4.991798 6.707163 3.988007 7.659182 6.846104 2.685744 7.164333 6.625700 7.396662 8.462033 7.612843 7.601842 8.128193 8.226693 8.833785 8.428939 3.398151 1.104460 6.710385 4.760246 5.355471 4.646110 3.996438 2.294067 3.264746 7.591387 8.963190 7.949806 7.500792 8.823446 8.984879 9.615793 8.950556 4.232188 3.818528 3.645614 1.786625 1.800786 0.000000 0.2444205 0.1591505 0.1366388 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= 282 282 282 282 282 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 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= 18145 NPrTT= 91517 LenC2= 15660 LenP2D= 48142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.50D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 281 281 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1412.72166456991 -1412.85210589079 -0.130441320875 -1412.98796631055 -0.135860419757 -1411.13188345525 1.856082855292 -1413.25811470947 -2.126231254218 -1411.63071338608 1.627401323391 -1413.27839998807 -1.647686601988 -1413.38923034407 -0.110830356000 -1413.42714009457 -0.037909750500 -1413.42856255526 -0.001422460690 -1413.42902254645 -0.000459991198 -1413.42909677390 -0.000074227442 -1413.42910727234 -0.000010498444 -1413.42927208500 -0.000164812657 -1413.42927054543 0.000001539569 -1413.42927293794 -0.000002392512 -1413.42927302490 -0.000000086955 -1413.42927312764 -0.000000102744 -1413.42927313467 -0.000000007026 -1413.42927313505 -0.000000000382 -1413.42927313507 -0.000000000025 -1413.42927313515 -0.000000000075 -1413.42927314 22 1.410047585846e+03 -7.913854509067e+03 2.788845617317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 2818572288 MDV= 1928067179 LenX= 1928067179 LenY= 1927982638 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76996091e-01 -4.47485628e-02 8.89630729e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027482259 0.001107706 0.109741143 -0.024307795 0.154411139 -0.104841590 0.081797128 -0.145538915 -0.083065875 -0.017998437 0.015532758 0.057695927 -0.007822202 -0.003466662 0.004571684 -0.045995223 -0.021334263 0.027053912 0.002180032 0.008060036 -0.000148656 -0.008248947 -0.011232564 -0.013022306 0.007961089 0.001262295 0.001037134 0.026377882 0.015703325 0.033341210 0.004001442 -0.004193484 -0.002755097 0.006209109 -0.013359053 0.001726177 0.001589339 0.000767382 0.006579095 0.008063877 -0.001944113 -0.028155958 -0.004317138 0.001161119 -0.006013242 -0.001074274 0.000358301 -0.012911537 0.001639902 -0.002460000 0.006502560 0.006804945 0.002905242 0.009543223 -0.005983918 -0.005897440 -0.009308401 0.002678468 -0.009868908 0.008845853 0.008033607 0.004662740 -0.008954741 0.001538938 -0.000115854 0.014373750 -0.012065175 -0.011731619 0.002602527 -0.002645498 -0.004905926 0.009306846 0.001689024 -0.000798496 -0.006036380 0.004678152 0.000119070 0.008253538 0.001906822 0.003949043 -0.005834380 -0.005741747 -0.001450318 -0.005040063 -0.001534488 -0.004599511 0.003508343 0.001397215 0.001058109 0.006127796 0.001533370 0.013352571 -0.009500322 -0.001915910 0.002443453 -0.005293558 -0.003509730 0.000738604 -0.005782284 0.002218264 0.003369116 0.004547862 -0.006537640 -0.003162935 0.002375146 -0.002063371 -0.004945642 -0.003078015 0.001016569 -0.005392704 0.003314960 0.004515006 0.002979928 -0.002926522 0.003238500 0.001826450 0.004878747 0.004809144 -0.003203920 -0.002690073 0.001814762 0.009670140 -0.011376119 -0.005424217 0.001427799 0.003190064 -0.005461259 -0.002342632 -0.000446201 -0.002045852 0.013707370 -0.006334823 0.004482493 0.001371261 0.004398645 0.154411139 0.026818678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.52175238831 -1413.52177338174 -0.000020993423 -1413.52177096647 0.000002415263 -1413.52177368993 -0.000002723460 -1413.52177372286 -0.000000032926 -1413.52177376920 -0.000000046341 -1413.52177377429 -0.000000005085 -1413.52177377478 -0.000000000497 -1413.52177377481 -0.000000000026 -1413.52177377479 0.000000000015 -1413.52177377 10 1.407390319359e+03 -7.749896219151e+03 2.708944901216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 2818572288 MDV= 1928067179 LenX= 1928067179 LenY= 1927982638 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.277149 -18.775026 -18.755852 -18.754995 -13.992635 -10.018044 -9.969532 -9.968551 -9.959481 -9.949292 -9.944923 -9.941591 -9.939222 -9.937171 -9.936005 -9.930334 -9.929696 -9.928570 -9.927660 -9.925173 -9.923488 -9.912311 -9.912248 -9.906898 -7.869987 -5.889873 -5.888199 -5.886532 -0.972539 -0.957115 -0.865242 -0.838381 -0.816644 -0.810933 -0.763639 -0.726985 -0.717233 -0.711356 -0.708254 -0.675122 -0.638478 -0.637361 -0.615378 -0.607693 -0.571376 -0.566843 -0.563055 -0.545993 -0.529803 -0.520902 -0.483681 -0.476041 -0.454487 -0.452908 -0.439614 -0.437760 -0.426201 -0.422289 -0.420956 -0.414228 -0.407478 -0.401553 -0.397914 -0.396507 -0.391485 -0.382515 -0.377231 -0.372277 -0.354300 -0.351516 -0.348080 -0.346326 -0.338056 -0.336181 -0.333871 -0.330000 -0.326208 -0.321524 -0.316595 -0.308007 -0.297003 -0.269011 -0.258520 -0.257335 -0.253576 -0.241476 -0.229520 -0.226366 -0.224389 -0.222100 -0.163409 -0.131067 -0.087871 -0.075420 -0.063518 -0.048755 -0.030098 -0.013998 -0.007907 0.022207 0.065365 0.071393 0.075164 0.079404 0.088151 0.090227 0.096068 0.100673 0.106499 0.115001 0.116024 0.118816 0.120487 0.123648 0.127526 0.136194 0.141024 0.145104 0.148240 0.152515 0.157264 0.161106 0.170501 0.175376 0.181709 0.186830 0.193185 0.196312 0.199193 0.200702 0.210051 0.215580 0.217172 0.220748 0.230516 0.237076 0.242636 0.244722 0.250596 0.253986 0.258390 0.265794 0.269629 0.271802 0.278452 0.291125 0.296946 0.306595 0.310283 0.313811 0.317862 0.324525 0.328446 0.333420 0.338952 0.340389 0.348188 0.348820 0.353655 0.356065 0.360839 0.364251 0.364740 0.372819 0.375617 0.378423 0.389520 0.392152 0.396061 0.404376 0.406309 0.410924 0.420033 0.426730 0.436169 0.443607 0.452158 0.454990 0.465132 0.476482 0.482981 0.488688 0.501068 0.504189 0.511060 0.524387 0.530083 0.543093 0.547487 0.570587 0.574181 0.576551 0.585278 0.589729 0.605931 0.607502 0.632505 0.642949 0.650424 0.656756 0.661148 0.669466 0.687252 0.697184 0.721306 0.740409 0.747237 0.763864 0.771874 0.791374 0.798715 0.814960 0.828024 0.834679 0.843446 0.860926 0.869429 0.890037 0.897311 0.899294 0.911032 0.925036 0.926722 0.933201 0.949447 0.954095 0.965471 0.971431 0.985939 0.998870 1.019879 1.024567 1.033443 1.035851 1.052410 1.079931 1.086111 1.090451 1.108757 1.123117 1.125831 1.131163 1.142578 1.150661 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74106 1.22732 0.97866 1.00437 1.12378 0.66762 1.79840 1.79622 1.79636 0.20976 0.20840 0.20950 0.70921 0.69841 0.68828 0.53428 0.32378 0.45340 1.13286 0.85892 0.97739 1.01648 1.21218 0.99462 1.05344 0.50788 0.38321 0.41162 1.13288 0.85889 0.97992 1.01936 1.11535 0.94241 1.19603 0.44914 0.35010 0.48286 1.13255 0.85912 0.97630 0.87939 1.07299 1.23317 1.05331 0.37384 0.42319 0.21200 1.15939 0.83094 0.83204 0.73109 0.89382 1.18653 0.92910 0.06894 0.38517 0.06518 1.17447 0.81371 0.71521 0.84781 0.75842 0.89199 0.91846 0.17560 0.15992 0.21336 1.17426 0.81415 0.71959 0.65310 0.86736 0.87810 0.92603 0.05371 0.10817 0.13938 1.17435 0.81384 0.75203 0.40663 0.82701 0.90615 0.86469 0.11608 -0.13492 -0.21219 1.17430 0.81414 0.72411 0.63062 0.83790 0.89846 0.92062 0.07143 0.13859 0.16951 1.17446 0.81364 0.74142 0.67557 0.83998 0.85984 0.85453 0.18211 0.11996 -0.05982 1.17434 0.81372 0.75000 0.49595 0.82232 0.89776 0.88392 0.13240 -0.06535 -0.10201 1.17436 0.81418 0.73130 0.63191 0.79391 0.89295 0.93314 0.02331 0.16241 0.19380 1.17437 0.81380 0.75014 0.47654 0.83605 0.85880 0.90234 0.08225 0.05465 -0.28890 1.17460 0.81357 0.78156 0.49945 0.75025 0.85648 0.85781 0.13985 0.08866 0.07065 1.17440 0.81398 0.75641 0.55893 0.80448 0.91054 0.89510 0.23899 0.05730 0.19319 1.17438 0.81400 0.75660 0.55358 0.80490 0.84093 0.97080 0.08885 0.05796 0.17648 1.17441 0.81395 0.75768 0.55969 0.79245 0.90750 0.90176 0.21968 0.01691 0.18842 1.17442 0.81397 0.75747 0.56919 0.80358 0.83914 0.95683 0.12645 0.09128 0.19961 1.17442 0.81410 0.75808 0.54012 0.78626 0.93458 0.88029 0.18616 0.10703 0.04397 1.17441 0.81412 0.75570 0.54610 0.78897 0.93586 0.88201 0.16919 0.11445 0.06388 1.17444 0.81409 0.75935 0.55046 0.81650 0.86340 0.91428 0.19105 0.17752 -0.02992 1.17441 0.81411 0.75600 0.54442 0.82264 0.85511 0.92911 0.17549 0.12668 0.03342 1.17429 0.81434 0.73362 0.69128 0.90495 0.93408 0.83631 0.19143 0.21492 0.12688 1.17431 0.81432 0.73461 0.68344 0.92450 0.88326 0.86364 0.21515 0.17388 0.15025 0.50891 0.18162 0.51412 0.25954 0.50655 0.24663 0.51478 0.28085 0.51090 0.25374 0.51582 0.27000 0.51029 0.31051 0.51531 0.24493 0.50458 0.19377 0.51189 0.21924 0.50711 0.20165 0.51475 0.24644 0.51453 0.24471 0.51355 0.23841 0.51412 0.24280 0.51552 0.25919 0.50808 0.30306 0.51307 0.26321 0.51310 0.26422 0.50903 0.30293 0.51376 0.25730 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 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.831184 -0.548618 -0.526937 -0.215859 -0.082203 -0.668950 -0.333855 0.486329 -0.379683 -0.201692 0.196943 -0.351278 0.339966 -0.032900 -0.403322 -0.238465 -0.332451 -0.331939 -0.225022 -0.244702 -0.231178 -0.231404 -0.622110 -0.617371 0.309472 0.226349 0.246826 0.204374 0.235367 0.214183 0.179195 0.239756 0.301644 0.268871 0.291243 0.238817 0.240756 0.248049 0.243078 0.225296 0.188861 0.223725 0.222676 0.188041 0.228941 0.00000 -8.61517892e-01 4.56442389e-01 1.11931368e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1898 1.1602 2.8450 3.7729 -139.9258 -130.5909 -167.4510 9.7182 17.4778 4.0719 6.0634 15.3983 -21.4617 9.7182 17.4778 4.0719 6.9442 -52.0207 93.3609 16.4188 92.9094 38.4101 -23.6817 0.3673 41.5780 -17.9037 -6211.4069 -3215.3876 -2303.3912 248.4043 103.0323 335.6307 -52.9645 135.1199 68.5795 -1549.3305 -1415.7985 -938.5873 21.1576 80.3586 108.7254 0 -1413.5217738 5.463E-9 1.8E-5 4.5080134,11.44827,-15.9562833,7.2252436,12.9943207,3.0273259 C01 [X(C19H21N1O3S1)] -0.8615179 0.4564424 1.1193137 @ 0.000021940 -0.000020456 0.000093014 0.000009193 0.000019344 -0.000029673 -0.000032992 0.000027675 -0.000009849 0.000007988 0.000001303 0.000008282 -0.000012312 0.000004083 0.000025876 0.000048206 0.000007693 -0.000024988 -0.000018030 -0.000007508 0.000002706 -0.000028161 -0.000007198 -0.000011408 0.000000709 -0.000004356 -0.000015309 -0.000053453 -0.000042815 -0.000099349 -0.000001328 0.000005380 0.000004639 0.000023443 0.000007341 0.000011491 0.000025447 0.000045841 0.000015515 0.000000155 -0.000037091 0.000001419 0.000000796 0.000011829 -0.000001319 0.000021966 0.000017678 0.000039406 -0.000001753 -0.000007980 0.000000048 -0.000009452 -0.000004431 -0.000014270 0.000004751 0.000001636 0.000006632 -0.000007752 0.000004909 -0.000010889 -0.000002814 -0.000011117 0.000003243 0.000003067 0.000000711 -0.000011632 -0.000015166 -0.000005115 -0.000013023 0.000007832 -0.000004684 -0.000002599 -0.000000374 -0.000007471 -0.000004110 -0.000003601 -0.000008160 0.000001183 -0.000001022 0.000004560 0.000013008 0.000005533 0.000003201 0.000003595 -0.000001331 0.000006337 0.000004585 0.000003168 0.000003787 0.000003468 -0.000005250 -0.000007683 0.000001678 -0.000000469 0.000002429 0.000002452 0.000000682 -0.000008704 -0.000003717 -0.000001144 -0.000002569 -0.000005984 -0.000000518 -0.000007320 -0.000001022 -0.000003347 0.000000633 0.000002376 -0.000001962 -0.000001026 -0.000010690 -0.000003093 -0.000003506 -0.000000544 0.000001242 -0.000006283 -0.000004006 0.000008459 0.000011377 0.000011233 -0.000002870 0.000004120 0.000006503 0.000008380 0.000006249 0.000006953 0.000003635 0.000002692 0.000002211 0.000000320 0.000002133 0.000004896 0.000001285 0.000002530 -0.000002030 322.27319999999975 AuxInfo=1/0/N:23,24,19,20,22,21,9,15,17,18,16,7,12,8,11,13,6,10,14,5,4,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:45SO1O1O1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s7;s1;s8;s5s9;s10;s4s11s13;s8;s10;s11;s13;s15;s17s19;s16;s18s21;s5;s5;s6;s7;s7;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000032089 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27319999999975 0 1 AuxInfo=1/0/N:23,24,19,20,22,21,9,15,17,18,16,7,12,8,11,13,6,10,14,5,4,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:45SO1O1O1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s7;s1;s8;s5s9;s10;s4s11s13;s8;s10;s11;s13;s15;s17s19;s16;s18s21;s5;s5;s6;s7;s7;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16368.inp" -scrdir="/scratch/" chk=000032089-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032089 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000225 0.000058 0.082379 0.025738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.0392537424 290 672 290 91 91 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 0 322.27319999999975 AuxInfo=1/0/N:23,24,19,20,22,21,9,15,17,18,16,7,12,8,11,13,6,10,14,5,4,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:45SO1O1O1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s7;s1;s8;s5s9;s10;s4s11s13;s8;s10;s11;s13;s15;s17s19;s16;s18s21;s5;s5;s6;s7;s7;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640786 0.000000 1.631701 2.820728 0.000000 4.788386 6.117089 5.343129 0.000000 6.724151 6.858709 8.001475 6.584854 0.000000 1.995588 2.958632 2.966038 4.284492 5.053636 0.000000 2.883930 3.359738 4.249559 4.210862 3.881075 1.531973 0.000000 2.798830 4.177099 3.101656 3.635223 5.670207 1.498142 2.631236 0.000000 4.279457 4.639562 5.487158 4.997334 2.520103 2.534787 1.550532 3.303654 0.000000 1.915377 2.833783 2.907955 3.738618 7.042006 3.072428 3.308041 3.543273 4.841498 0.000000 3.376905 4.908455 3.601184 2.369109 6.235089 2.581657 3.288296 1.428782 4.079836 3.353089 0.000000 5.408635 5.551383 6.781367 5.516360 1.480454 3.906288 2.551294 4.685866 1.544389 5.606358 5.199825 0.000000 2.970901 4.121118 3.755211 2.388114 6.864458 3.409793 3.471883 3.425894 4.837718 1.417756 2.710291 5.491927 0.000000 3.531960 4.922949 4.096497 1.272651 6.366764 3.186732 3.365473 2.641025 4.399122 2.666821 1.513638 5.171104 1.522540 0.000000 3.777401 5.043943 3.641196 4.752853 6.171066 2.490379 3.712581 1.418414 3.968752 4.841682 2.453137 5.449865 4.786555 3.898085 0.000000 2.757657 2.980696 3.674777 4.860837 7.903287 4.248086 4.310494 4.904332 5.849643 1.406315 4.751388 6.428887 2.484891 3.940511 6.163156 0.000000 4.631247 6.219172 4.481180 2.766398 7.134324 3.858405 4.620980 2.453124 5.177970 4.588601 1.423063 6.277759 3.797269 2.457555 2.799448 5.945818 0.000000 4.245039 5.172976 4.994712 2.701470 7.648522 4.787570 4.608367 4.801402 5.906894 2.409955 3.908811 6.282870 1.429369 2.478903 6.151599 2.810209 4.768064 0.000000 4.925655 6.319281 4.506627 4.968315 7.097050 3.807208 4.939801 2.469006 5.107428 5.757892 2.851370 6.500047 5.470375 4.355747 1.408920 7.111831 2.437248 6.722284 0.000000 5.279501 6.826214 4.872977 4.139402 7.537403 4.343450 5.310817 2.847700 5.625792 5.651049 2.471359 6.864958 5.062184 3.786948 2.436271 7.016613 1.407682 6.127724 1.412596 0.000000 4.110254 4.345830 4.936526 5.010457 8.591415 5.414586 5.273017 5.934881 6.758713 2.432572 5.508341 7.118875 2.877497 4.390943 7.257274 1.410783 6.586215 2.443648 8.091619 7.795323 0.000000 4.698404 5.275687 5.481714 4.103141 8.471385 5.630091 5.393199 5.885014 6.779003 2.793960 5.156639 7.049686 2.482289 3.808233 7.244835 2.437837 6.077399 1.405864 7.914497 7.400810 1.414099 0.000000 7.150270 7.046135 8.388918 7.794845 1.477099 5.527712 4.520369 6.306299 3.128588 7.773886 7.121174 2.471241 7.819875 7.413341 6.619359 8.566450 8.055519 8.713883 7.634153 8.300110 9.389485 9.454265 0.000000 7.855456 7.966418 9.204032 7.123045 1.477930 6.288773 4.982613 6.853483 3.811653 7.898664 7.209936 2.457011 7.586142 7.120334 7.452610 8.667191 8.057281 8.147159 8.292092 8.571132 9.162141 8.916589 2.444634 0.000000 2.422493 2.980739 3.168594 5.357882 5.163457 1.105522 2.171852 2.156317 2.733628 3.929732 3.483822 4.188073 4.458221 4.266397 2.555083 4.959558 4.607305 5.839262 3.963450 4.807802 6.228354 6.594735 5.342800 6.523347 0.000000 3.219672 3.893380 4.565361 3.314625 4.131833 2.191694 1.105220 2.854839 2.181856 2.983496 2.997196 2.746024 2.767185 2.640863 4.126987 4.016403 4.313196 3.735955 5.168594 5.243063 4.740548 4.618762 5.055982 4.984763 3.100483 0.000000 2.856317 2.767537 4.405421 4.995457 4.185938 2.160425 1.108818 3.520600 2.182896 3.312919 4.203884 2.807051 3.816493 4.106303 4.573193 3.991120 5.589812 4.835921 5.875324 6.301880 4.989071 5.347830 4.622905 5.221020 2.525658 1.785055 0.000000 4.460923 4.595103 5.578482 5.962055 2.793693 2.769690 2.178730 3.682878 1.107451 5.390809 4.731938 2.191191 5.608615 5.244251 4.063075 6.333547 5.800584 6.764953 5.286469 6.047979 7.375723 7.561245 2.841277 4.228862 2.505952 3.089869 2.500036 0.000000 4.702351 5.360269 5.686729 4.669641 2.736902 2.772383 2.200223 3.009255 1.105675 5.223442 3.682246 2.164918 4.987291 4.213698 3.477511 6.387936 4.550499 6.074284 4.411020 4.877383 7.259633 7.117561 3.505230 3.976207 3.042708 2.568097 3.106451 1.781801 0.000000 5.571331 5.890533 6.944030 4.816578 2.099664 4.171039 2.768908 4.752892 2.164772 5.406117 4.955100 1.107388 5.050036 4.682528 5.669715 6.237659 5.978027 5.660024 6.594941 6.729230 6.742974 6.478499 3.394132 2.537818 4.702293 2.502207 3.155517 3.090864 2.489683 0.000000 5.382719 5.207458 6.879649 6.080230 2.165864 4.196114 2.759945 5.239377 2.188808 5.563403 5.802792 1.123137 5.659446 5.635221 6.091999 6.166185 7.007020 6.378468 7.257175 7.660928 6.842203 6.936985 2.708169 2.885500 4.409423 3.028880 2.550976 2.560346 3.094294 1.790138 0.000000 3.964730 4.951145 3.855643 5.716854 6.104699 2.655868 3.880072 2.168825 3.955804 5.350665 3.441058 5.487328 5.521363 4.799007 1.095807 6.577702 3.895245 6.928271 2.171101 3.429264 7.781442 7.925834 6.306151 7.487185 2.242469 4.544109 4.593592 3.745567 3.598884 5.911707 6.052025 0.000000 2.761244 2.439961 3.637554 5.837172 8.206370 4.473961 4.618310 5.325105 6.128297 2.161716 5.425288 6.750378 3.458888 4.823991 6.472636 1.095633 6.657018 3.904601 7.521150 7.600769 2.192601 3.442930 8.696225 9.044371 4.969758 4.563140 4.100721 6.438235 6.776144 6.720359 6.365029 6.723172 0.000000 5.335311 6.930478 5.198297 2.447318 7.741375 4.740089 5.332881 3.436030 5.936186 4.930156 2.165407 6.873849 3.908732 2.579072 3.893235 6.204346 1.093912 4.581113 3.432008 2.174854 6.625485 5.916037 8.783249 8.517969 5.582767 4.830707 6.276406 6.667597 5.310072 6.417088 7.603154 4.988999 7.031043 0.000000 5.120664 6.152732 5.794626 2.258429 7.796564 5.372268 5.127789 5.168579 6.251955 3.393464 4.066949 6.531875 2.155926 2.578541 6.464374 3.904417 4.682304 1.094498 6.862512 6.087208 3.442657 2.182302 8.983221 8.172389 6.465196 4.143667 5.506931 7.201541 6.268353 5.771491 6.756742 7.335264 4.998325 4.279228 0.000000 5.780312 7.084405 5.227446 6.031028 7.690190 4.665167 5.822514 3.456227 5.832698 6.768092 3.946195 7.240370 6.548458 5.450097 2.174796 8.095666 3.433944 7.808640 1.094921 2.182900 9.120761 8.986154 8.094235 8.921403 4.617588 6.150410 6.726209 5.862263 5.104804 7.424310 8.016451 2.499723 8.435693 4.344105 7.947511 0.000000 6.313942 7.880243 5.785174 4.783476 8.405457 5.438194 6.379417 3.942467 6.630302 6.605278 3.457967 7.818938 5.932948 4.628901 3.433437 7.945899 2.171974 6.879138 2.182669 1.094818 8.647430 8.166595 9.191086 9.380630 5.878467 6.261960 7.383995 7.056095 5.813588 7.636449 8.661689 4.340454 8.562377 2.504954 6.724705 2.524295 0.000000 4.926831 4.888422 5.709655 6.070524 9.392303 6.351896 6.171398 6.962538 7.643800 3.425977 6.590426 7.921356 3.972322 5.485053 8.264551 2.175086 7.665281 3.439635 9.128570 8.859577 1.094853 2.186640 10.132216 9.911320 7.090226 5.693357 5.753006 8.208925 8.220248 7.572582 7.529615 8.734099 2.530599 7.691827 4.355458 10.141499 9.705943 0.000000 5.792418 6.317075 6.538722 4.702489 9.202601 6.682291 6.359503 6.890182 7.681905 3.888759 6.064034 7.816826 3.465641 4.645538 8.248584 3.433521 6.876277 2.167627 8.849987 8.235759 2.181016 1.094874 10.246244 9.510310 7.663281 5.517149 6.307601 8.510965 8.001281 7.155196 7.689623 8.966775 4.357351 6.580172 2.512537 9.927649 8.933403 2.524864 0.000000 6.602769 6.518222 7.721397 7.704158 2.132362 4.946786 4.193651 5.726527 2.804753 7.467316 6.705841 2.734686 7.616138 7.185286 5.884811 8.316590 7.627477 8.650131 6.936835 7.744786 9.270957 9.419361 1.103204 3.403099 4.588250 4.918322 4.336054 2.180498 3.162172 3.770665 3.021380 5.442980 8.380667 8.452071 8.989330 7.323825 8.650600 10.040218 10.290627 0.000000 7.307350 6.961558 8.647883 8.305796 2.175493 5.904019 4.796385 6.878986 3.632717 7.897765 7.707699 2.805691 8.074160 7.869426 7.306455 8.524825 8.759754 8.902855 8.423244 9.094327 9.318851 9.492519 1.120695 2.799491 5.697124 5.346363 4.637687 3.301261 4.258556 3.734082 2.572528 6.959892 8.563627 9.478928 9.252646 8.926913 10.034643 9.964372 10.259949 1.799351 0.000000 8.177445 8.116848 9.355960 8.576440 2.118256 6.479033 5.536539 7.132045 4.074227 8.813720 7.927128 3.416351 8.791401 8.280163 7.314849 9.643367 8.747401 9.671850 8.217961 8.895069 10.449586 10.459583 1.104476 2.651571 6.262791 6.032394 5.708366 3.781171 4.248937 4.205638 3.741541 6.978229 9.792141 9.461030 9.872766 8.584304 9.715599 11.204667 11.228509 1.780829 1.800515 0.000000 8.782834 8.910284 10.070510 7.971955 2.120802 7.118531 5.907668 7.598221 4.603351 8.916897 7.992097 3.406920 8.581475 8.013635 8.047348 9.729161 8.732857 9.169591 8.803209 9.125454 10.248827 9.983512 2.666700 1.104840 7.268936 5.968842 6.192452 4.885148 4.626377 3.564292 3.876264 8.027420 10.095717 9.204067 9.149728 9.334884 9.872168 11.010007 10.573137 3.651009 3.127306 2.393455 0.000000 8.087919 8.001351 9.538836 7.636812 2.182150 6.710295 5.298382 7.452351 4.308352 8.058937 7.819508 2.811102 7.851254 7.590133 8.158036 8.662892 8.781420 8.318581 9.097366 9.384045 9.094078 8.929502 2.795147 1.120150 6.936744 5.296774 5.312895 4.670826 4.706777 2.913425 2.797481 8.160896 8.977474 9.229299 8.411424 9.769191 10.242128 9.744369 9.476018 3.826724 2.687524 3.091550 1.797990 0.000000 7.841131 8.120562 9.164313 6.455560 2.122840 6.304142 4.991798 6.707163 3.988007 7.659182 6.846104 2.685744 7.164334 6.625700 7.396662 8.462032 7.612843 7.601841 8.128193 8.226693 8.833785 8.428938 3.398150 1.104460 6.710384 4.760246 5.355470 4.646110 3.996438 2.294068 3.264746 7.591387 8.963190 7.949807 7.500792 8.823447 8.984879 9.615793 8.950556 4.232188 3.818528 3.645615 1.786625 1.800786 0.000000 C19H21NO3S 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 0 322.27319999999975 AuxInfo=1/0/N:23,24,19,20,22,21,9,15,17,18,16,7,12,8,11,13,6,10,14,5,4,2,3,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:45SO1O1O1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s7;s1;s8;s5s9;s10;s4s11s13;s8;s10;s11;s13;s15;s17s19;s16;s18s21;s5;s5;s6;s7;s7;s9;s9;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2444205 0.1591506 0.1366388 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= 18145 NPrTT= 91517 LenC2= 15660 LenP2D= 48142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.50D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 282 282 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1412.77508387902 -1412.87139179515 -0.096307916137 -1412.94766784228 -0.076276047122 -1410.53234664238 2.415321199900 -1413.14309808879 -2.610751446418 -1411.70659321328 1.436504875510 -1413.36010641947 -1.653513206183 -1413.14737567129 0.212730748176 -1413.49185403011 -0.344478358823 -1413.51361693350 -0.021762903386 -1413.52116195637 -0.007545022866 -1413.52155680846 -0.000394852089 -1413.52164716669 -0.000090358237 -1413.52165943982 -0.000012273124 -1413.52162141576 0.000038024052 -1413.52161670069 0.000004715074 -1413.52162253641 -0.000005835720 -1413.52162256852 -0.000000032108 -1413.52162270004 -0.000000131525 -1413.52162279123 -0.000000091188 -1413.52162279563 -0.000000004395 -1413.52162279588 -0.000000000254 -1413.52162279591 -0.000000000029 -1413.52162279595 -0.000000000040 -1413.52162280 24 1.407391296596e+03 -7.749897864945e+03 2.708945691811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826530. IVT= 275480 IEndB= 275480 NGot= 2818572288 MDV= 1928066699 LenX= 1928066699 LenY= 1927982158 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= 42195 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= 2818571544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564370. 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= 42195 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= 1.81D-14 1.00D-09 XBig12= 6.55D+02 1.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.14D+02 3.03D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.07D+00 9.99D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.75D-04 1.63D-03. 94 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.66D-07 3.16D-05. 10 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.02D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.18D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.838 38.096 291.956 -14.677 0.620 236.505 375.171 66.102 593.174 -27.964 28.509 565.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4239.300S Mon May 1 02:23:31 2017 -88.27714 -18.77501 -18.75585 -18.75499 -13.99263 -10.01803 -9.96952 -9.96854 -9.95946 -9.94927 -9.94489 -9.94158 -9.93921 -9.93716 -9.93599 -9.93032 -9.92968 -9.92855 -9.92765 -9.92517 -9.92349 -9.91231 -9.91225 -9.90690 -7.86998 -5.88987 -5.88819 -5.88653 -0.97253 -0.95712 -0.86524 -0.83838 -0.81663 -0.81092 -0.76364 -0.72698 -0.71723 -0.71135 -0.70825 -0.67512 -0.63848 -0.63736 -0.61537 -0.60769 -0.57137 -0.56684 -0.56305 -0.54599 -0.52980 -0.52090 -0.48367 -0.47604 -0.45448 -0.45290 -0.43961 -0.43776 -0.42620 -0.42229 -0.42095 -0.41422 -0.40747 -0.40155 -0.39791 -0.39651 -0.39148 -0.38251 -0.37723 -0.37227 -0.35430 -0.35151 -0.34808 -0.34632 -0.33805 -0.33618 -0.33386 -0.32999 -0.32621 -0.32152 -0.31660 -0.30801 -0.29701 -0.26901 -0.25851 -0.25733 -0.25357 -0.24147 -0.22952 -0.22636 -0.22438 -0.22210 -0.16341 -0.13106 -0.08786 -0.07541 -0.06351 -0.04875 -0.03008 -0.01400 -0.00790 0.02222 0.06537 0.07140 0.07518 0.07941 0.08819 0.09023 0.09608 0.10068 0.10650 0.11501 0.11603 0.11883 0.12050 0.12366 0.12753 0.13619 0.14102 0.14511 0.14823 0.15252 0.15727 0.16111 0.17052 0.17538 0.18171 0.18685 0.19322 0.19634 0.19921 0.20070 0.21007 0.21559 0.21718 0.22075 0.23053 0.23709 0.24264 0.24478 0.25062 0.25401 0.25841 0.26587 0.26966 0.27184 0.27850 0.29113 0.29696 0.30661 0.31032 0.31384 0.31792 0.32454 0.32847 0.33344 0.33899 0.34040 0.34824 0.34883 0.35369 0.35610 0.36083 0.36427 0.36478 0.37282 0.37563 0.37848 0.38955 0.39217 0.39610 0.40439 0.40632 0.41093 0.42004 0.42673 0.43617 0.44362 0.45216 0.45502 0.46516 0.47650 0.48298 0.48873 0.50110 0.50420 0.51107 0.52437 0.53011 0.54312 0.54750 0.57058 0.57418 0.57661 0.58528 0.58975 0.60593 0.60751 0.63253 0.64295 0.65044 0.65676 0.66114 0.66948 0.68726 0.69721 0.72133 0.74041 0.74723 0.76387 0.77189 0.79140 0.79869 0.81494 0.82802 0.83468 0.84348 0.86093 0.86943 0.89007 0.89732 0.89931 0.91104 0.92505 0.92680 0.93321 0.94947 0.95413 0.96547 0.97145 0.98596 0.99888 1.01988 1.02457 1.03344 1.03586 1.05243 1.07989 1.08612 1.09048 1.10878 1.12317 1.12584 1.13117 1.14259 1.15067 1.17713 1.20263 1.21233 1.22020 1.22503 1.24775 1.27910 1.28847 1.30461 1.31165 1.33967 1.41160 1.45509 1.46489 1.47256 1.52716 1.58930 1.69942 5.11817 5.13917 5.21914 7.46911 22.26847 22.38941 22.48971 22.51213 22.53734 22.54469 22.55912 22.56246 22.59105 22.60226 22.62657 22.65224 22.65573 22.66819 22.67193 22.68316 22.69381 22.75677 22.77003 31.52800 41.44281 41.45640 41.53714 191.72739 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 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.831220 -0.548592 -0.526984 -0.215870 -0.082240 -0.669029 -0.333938 0.486567 -0.379947 -0.202010 0.197062 -0.351021 0.340138 -0.032872 -0.403332 -0.238270 -0.332549 -0.331904 -0.225083 -0.244717 -0.231164 -0.231426 -0.622132 -0.617298 0.309507 0.226335 0.246825 0.204406 0.235396 0.214144 0.179153 0.239748 0.301609 0.268917 0.291172 0.238830 0.240749 0.248028 0.243083 0.225305 0.188866 0.223730 0.222643 0.188017 0.228926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C C C C C C C C C C 0.831220 -0.548592 -0.526984 -0.215870 -0.082240 -0.359522 0.139222 0.486567 0.059855 -0.202010 0.197062 0.042277 0.340138 -0.032872 -0.163584 0.063339 -0.063632 -0.040732 0.013747 -0.003968 0.016865 0.011657 0.015768 0.022289 0.00000 9.33626863e-01 -3.31582390e-01 1.10551000e+00 2.28837851e+02 3.80956175e+01 2.91955647e+02 -1.46765919e+01 6.20480250e-01 2.36504906e+02 -9.3836 -7.4655 -5.1699 -0.0022 -0.0021 -0.0014 15.8827 21.1089 25.3200 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 15.7474 20.8789 25.2640 36.2373 67.8274 82.7959 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