Gaussian 09 GINC-KIMIK2019 CBGUSER 000189839 EM64L-G09RevD.01 24-Oct-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 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,8,12,6,7,11,5,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3/rA:41SOONCCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s2s5;s4;s2;s9;s10;s1s8;s9;s10;s11;s11;s13s15;s14;s16s18;s1;s5;s6;s6;s7;s7;s4;s8;s8;s12;s12;s13;s14;s15;s3;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21863.inp" -scrdir="/scratch/" chk=000189839.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 000189839 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 32 16 16 14 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 12 20 7 9 5 34 6 8 26 6 7 21 22 23 24 25 12 27 28 10 13 11 14 15 16 29 30 17 31 18 32 17 33 19 35 36 19 37 38 39 40 41 1.8214 1.8062 1.4583 1.3776 1.4403 0.978 1.4935 1.4986 1.0331 1.5412 1.5389 1.1159 1.1112 1.1135 1.1016 1.1053 1.5274 1.1137 1.1154 1.4432 1.3764 1.4184 1.4263 1.4331 1.4304 1.1049 1.1072 1.4238 1.0838 1.374 1.0925 1.3716 1.0874 1.374 1.0885 1.0905 1.4239 1.0879 1.0897 1.0949 1.0987 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 5 6 6 8 3 3 3 6 6 7 4 4 4 5 5 22 2 2 2 5 5 24 4 4 4 12 12 27 2 2 10 9 9 11 10 10 15 1 1 1 8 8 29 9 9 17 10 10 18 11 11 17 11 11 19 13 13 15 14 14 19 16 16 18 1 1 1 39 39 40 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 20 20 20 20 9 34 8 26 26 6 7 21 7 21 21 5 22 23 22 23 23 5 24 25 24 25 25 12 27 28 27 28 28 10 13 13 11 14 14 15 16 16 8 29 30 29 30 30 17 31 31 18 32 32 17 33 33 19 35 35 15 36 36 19 37 37 18 38 38 39 40 41 40 41 41 102.1679 118.1351 110.3868 111.4044 109.1764 109.7499 108.7529 102.6695 109.7009 113.5892 111.2338 110.5097 108.6392 114.2682 108.0275 110.3672 109.4973 105.9219 102.5351 109.6378 109.3714 113.342 111.2303 110.4073 108.0768 112.9643 107.8134 110.7521 110.366 106.8294 111.8595 125.7299 122.4102 117.5613 122.5167 119.9216 119.6335 118.6058 121.7607 106.0926 110.3969 110.6116 111.8972 110.872 107.0229 118.5908 122.6271 118.7817 120.1998 118.3502 121.4489 120.5237 118.5276 120.9487 120.4626 118.6223 120.915 121.2789 118.0152 120.7059 120.1527 120.9009 118.9459 120.6563 120.6708 118.6728 111.9676 107.6513 111.9394 108.0858 108.9589 108.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 12 12 12 9 9 9 7 7 34 34 34 8 8 8 26 26 26 6 6 6 26 26 26 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 27 27 27 28 28 28 2 2 13 13 2 2 10 10 9 9 14 14 9 9 11 11 10 10 16 16 10 10 15 15 9 9 31 31 10 10 32 32 11 11 33 33 11 11 35 35 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 20 20 20 7 7 7 9 9 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 8 29 30 39 40 41 5 24 25 10 13 6 7 21 5 22 23 5 22 23 12 27 28 12 27 28 4 22 23 4 22 23 4 22 23 2 24 25 2 24 25 2 24 25 1 29 30 1 29 30 1 29 30 11 14 11 14 17 31 17 31 15 16 15 16 18 32 18 32 17 33 17 33 19 35 19 35 15 36 15 36 19 37 19 37 13 36 13 36 18 38 18 38 16 38 16 38 -178.3696 -56.9441 61.3206 61.5836 -179.7548 -61.1104 -177.2115 -56.5279 64.6637 178.6138 -1.1549 -74.7535 164.6172 47.1053 170.6732 46.9642 -70.6285 49.3012 -74.4078 167.9995 -179.8175 -56.9217 60.8813 -58.78 64.1158 -178.0812 165.3516 -68.6398 47.5832 -81.0079 45.0006 161.2237 44.4304 170.439 -73.338 -159.9652 81.941 -43.1635 82.7947 -35.299 -160.4036 -43.0289 -161.1226 73.7729 -177.4403 62.1023 -57.2998 58.3264 -62.131 178.4669 -59.7672 179.7754 60.3733 -179.3251 0.8921 0.4525 -179.3303 179.4393 -0.7907 -0.3065 179.4636 -0.2362 179.8206 179.5524 -0.3907 -179.8872 0.4919 0.335 -179.2859 -0.1108 -179.9828 179.8305 -0.0415 0.1956 -179.905 -179.7463 0.1531 -0.0623 179.9827 -179.8414 0.2036 -0.0754 -179.817 179.5335 -0.2081 0.2694 -179.7768 -179.8618 0.092 0.0613 179.9263 -179.8357 0.0292 -0.1239 -179.9916 179.6227 -0.2449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11936 LenP2D= 37079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00251 0.00288 0.00314 0.00382 0.00409 0.00443 0.00651 0.01145 0.01685 0.01714 0.01746 0.01875 0.01907 0.01948 0.01963 0.01978 0.02044 0.02073 0.02096 0.02104 0.02133 0.02179 0.02259 0.02263 0.02980 0.04163 0.04329 0.04683 0.05047 0.05106 0.05412 0.05455 0.05548 0.05855 0.05979 0.07589 0.08753 0.09106 0.09730 0.10241 0.10803 0.11179 0.11841 0.12354 0.12674 0.13414 0.13580 0.14073 0.15942 0.15999 0.16000 0.16000 0.16001 0.16008 0.16020 0.16053 0.16057 0.16321 0.17001 0.19775 0.21179 0.22002 0.22050 0.22135 0.22265 0.22546 0.22820 0.23186 0.23698 0.24568 0.24817 0.25069 0.25248 0.26341 0.27197 0.28316 0.29281 0.29869 0.31926 0.32043 0.32150 0.32232 0.32435 0.32518 0.32866 0.33016 0.33134 0.33196 0.33590 0.33817 0.34251 0.34265 0.34569 0.34761 0.34860 0.34983 0.35045 0.35129 0.35523 0.35941 0.37268 0.37845 0.38486 0.39290 0.39652 0.40777 0.41542 0.41858 0.42835 0.44551 0.48151 0.48427 0.49090 0.49692 0.50306 0.52751 RFO step: Lambda=-1.20938253D-07. 1 2 3 0.00169439 0.00000220 0.00000000 0.00000072 0.00000002 0.00000002 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 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 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 3.57961 3.55515 2.78023 2.65515 2.78831 1.87061 2.78755 2.79157 1.94551 2.92135 2.90128 2.09749 2.11593 2.09949 2.09493 2.09123 2.90447 2.11327 2.09291 2.72702 2.64474 2.73488 2.70696 2.71311 2.71046 2.09106 2.08441 2.70251 2.06597 2.64208 2.06795 2.63465 2.07049 2.63984 2.07214 2.06997 2.70288 2.07040 2.07045 2.08291 2.08096 2.08281 1.71659 2.05940 1.90254 2.00209 1.93226 1.96643 1.93483 1.78613 1.94588 1.99588 1.89015 1.91046 1.94314 1.99125 1.88264 1.89488 1.88817 1.85942 1.87660 1.92759 1.92180 1.91761 1.91261 1.90746 1.91222 1.97720 1.89108 1.90884 1.90816 1.86488 2.00310 2.16483 2.11521 2.06455 2.13356 2.08506 2.08786 2.06942 2.12590 1.90735 1.88664 1.90412 1.93330 1.92384 1.90800 2.08720 2.11606 2.07991 2.10274 2.07573 2.10446 2.09804 2.07960 2.10554 2.11197 2.07037 2.10084 2.11330 2.07175 2.09812 2.10018 2.09481 2.08817 2.09688 2.09758 2.08870 1.92667 1.86160 1.92820 1.91075 1.92453 1.91098 3.13111 -1.04659 1.02656 1.07365 -3.13515 -1.05965 3.13765 -1.05336 1.05485 -3.08858 0.06209 -1.04875 3.09902 1.05850 -3.11107 1.02002 -1.04201 0.92293 -1.22916 2.99200 3.02266 -1.12393 0.94210 -1.02851 1.10809 -3.10907 2.94358 -1.13345 0.87784 -1.33152 0.87462 2.88592 0.80365 3.00979 -1.26210 -3.03712 1.14756 -0.94846 1.15273 -0.94577 -3.04179 -0.97133 -3.06984 1.11733 3.10987 1.03312 -1.08085 0.93304 -1.14371 3.02551 -1.10331 3.10313 0.98916 -3.11065 0.03552 0.02216 -3.11486 3.11864 -0.01829 -0.01333 3.13293 -0.01485 3.13104 3.12229 -0.01500 -3.13350 0.03187 0.01272 -3.10509 -0.00097 -3.13944 3.13618 -0.00229 0.00578 -3.13863 -3.13142 0.00735 -0.00325 -3.13969 3.13378 -0.00266 -0.00094 -3.13408 3.11648 -0.01666 0.01032 -3.13650 -3.13444 0.00192 0.00596 3.14055 -3.13276 0.00183 -0.00853 3.14003 3.12464 -0.00998 0.00005 0.00007 0.00004 0.00003 -0.00002 -0.00006 0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00002 -0.00006 -0.00010 0.00001 0.00009 -0.00005 0.00008 -0.00003 -0.00002 -0.00001 0.00002 -0.00006 0.00002 -0.00003 0.00004 0.00005 -0.00002 -0.00007 -0.00001 0.00008 0.00004 0.00000 -0.00003 0.00002 0.00005 -0.00007 0.00000 0.00002 -0.00002 0.00002 0.00009 -0.00011 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00005 -0.00005 0.00004 -0.00007 -0.00002 0.00007 0.00002 -0.00081 -0.00079 -0.00082 0.00006 0.00004 0.00005 0.00050 0.00049 0.00041 -0.00023 -0.00043 0.00299 0.00292 0.00303 -0.00074 -0.00064 -0.00065 -0.00077 -0.00067 -0.00068 -0.00044 -0.00027 -0.00042 -0.00048 -0.00031 -0.00046 -0.00004 -0.00010 -0.00007 0.00011 0.00005 0.00009 0.00009 0.00003 0.00006 0.00055 0.00073 0.00058 0.00050 0.00068 0.00053 0.00040 0.00057 0.00043 0.00001 0.00000 -0.00002 -0.00010 -0.00010 -0.00013 -0.00009 -0.00010 -0.00013 -0.00015 -0.00014 0.00004 0.00005 0.00017 0.00009 -0.00004 -0.00012 0.00001 -0.00004 0.00000 -0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00006 0.00005 -0.00001 0.00009 0.00005 -0.00003 0.00000 -0.00007 -0.00002 -0.00007 0.00007 0.00001 0.00002 -0.00005 0.00007 0.00000 0.00006 0.00012 -0.00004 0.00002 -0.00001 0.00001 0.00006 0.00008 -0.00002 -0.00004 0.00004 0.00002 0.00019 0.00026 0.00013 0.00012 -0.00013 -0.00006 0.00003 -0.00005 0.00000 -0.00016 0.00002 -0.00001 -0.00005 0.00009 -0.00011 0.00004 -0.00004 -0.00002 0.00003 -0.00004 -0.00001 0.00014 0.00000 -0.00003 0.00003 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00008 -0.00006 -0.00017 0.00001 0.00034 -0.00009 -0.00008 0.00008 -0.00003 0.00018 -0.00009 0.00009 0.00013 -0.00030 0.00005 -0.00011 0.00000 -0.00008 0.00003 0.00011 -0.00015 -0.00021 0.00008 0.00030 -0.00008 0.00007 0.00006 0.00000 -0.00009 0.00011 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 -0.00006 0.00011 -0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 -0.00005 0.00007 -0.00005 0.00009 -0.00006 -0.00004 0.00010 0.00005 0.00004 -0.00009 0.00003 0.00005 -0.00008 0.00002 0.00005 -0.00008 0.00002 0.00010 -0.00012 0.00000 -0.00010 0.00010 -0.00001 -0.00010 0.00010 -0.00010 0.00003 -0.00012 0.00002 0.00009 0.00008 -0.00067 -0.00063 -0.00058 -0.00003 -0.00004 0.00001 0.00026 0.00040 0.00040 -0.00030 -0.00045 0.00395 0.00375 0.00404 -0.00140 -0.00125 -0.00133 -0.00137 -0.00122 -0.00130 -0.00044 -0.00026 -0.00037 -0.00055 -0.00037 -0.00048 0.00057 0.00040 0.00051 0.00083 0.00066 0.00077 0.00061 0.00044 0.00055 0.00140 0.00157 0.00136 0.00127 0.00145 0.00123 0.00126 0.00143 0.00122 0.00019 0.00022 0.00009 0.00008 0.00011 -0.00002 0.00010 0.00013 0.00000 -0.00019 -0.00022 -0.00005 -0.00007 0.00021 0.00024 0.00005 0.00009 0.00002 -0.00003 0.00005 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00013 0.00006 0.00018 0.00001 -0.00004 -0.00005 -0.00010 -0.00003 -0.00008 -0.00006 -0.00011 0.00000 -0.00009 0.00004 -0.00005 0.00000 0.00005 -0.00012 -0.00007 0.00000 0.00001 0.00004 0.00006 0.00000 -0.00001 0.00009 0.00008 3.57980 3.55541 2.78036 2.65527 2.78818 1.87055 2.78758 2.79153 1.94551 2.92118 2.90130 2.09748 2.11587 2.09958 2.09482 2.09127 2.90443 2.11325 2.09294 2.72698 2.64473 2.73502 2.70695 2.71308 2.71049 2.09101 2.08439 2.70250 2.06594 2.64207 2.06795 2.63468 2.07048 2.63984 2.07213 2.06997 2.70290 2.07039 2.07044 2.08286 2.08088 2.08275 1.71641 2.05941 1.90288 2.00200 1.93219 1.96651 1.93480 1.78631 1.94579 1.99597 1.89029 1.91016 1.94318 1.99114 1.88264 1.89480 1.88820 1.85953 1.87645 1.92738 1.92188 1.91790 1.91253 1.90753 1.91228 1.97720 1.89100 1.90895 1.90812 1.86483 2.00306 2.16478 2.11531 2.06450 2.13367 2.08501 2.08783 2.06940 2.12594 1.90733 1.88659 1.90407 1.93337 1.92379 1.90809 2.08714 2.11602 2.08002 2.10279 2.07578 2.10437 2.09807 2.07966 2.10545 2.11199 2.07042 2.10077 2.11332 2.07185 2.09801 2.10018 2.09471 2.08827 2.09688 2.09749 2.08880 1.92657 1.86163 1.92809 1.91078 1.92462 1.91106 3.13044 -1.04722 1.02598 1.07362 -3.13519 -1.05964 3.13791 -1.05296 1.05525 -3.08888 0.06164 -1.04480 3.10278 1.06254 -3.11247 1.01877 -1.04334 0.92156 -1.23038 2.99069 3.02222 -1.12418 0.94173 -1.02906 1.10773 -3.10955 2.94415 -1.13305 0.87835 -1.33070 0.87529 2.88669 0.80425 3.01024 -1.26154 -3.03572 1.14913 -0.94710 1.15400 -0.94433 -3.04056 -0.97008 -3.06841 1.11855 3.11006 1.03335 -1.08075 0.93312 -1.14359 3.02549 -1.10321 3.10326 0.98916 -3.11084 0.03530 0.02211 -3.11493 3.11885 -0.01805 -0.01327 3.13302 -0.01483 3.13100 3.12234 -0.01501 -3.13347 0.03186 0.01272 -3.10513 -0.00097 -3.13932 3.13624 -0.00210 0.00579 -3.13867 -3.13147 0.00726 -0.00328 -3.13977 3.13371 -0.00278 -0.00094 -3.13417 3.11652 -0.01671 0.01033 -3.13645 -3.13456 0.00185 0.00596 3.14056 -3.13271 0.00189 -0.00853 3.14002 3.12474 -0.00990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.007538 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.289267e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 12 20 7 9 5 34 6 8 26 6 7 21 22 23 24 25 12 27 28 10 13 11 14 15 16 29 30 17 31 18 32 17 33 19 35 36 19 37 38 39 40 41 1.8942 1.8813 1.4712 1.405 1.4755 0.9899 1.4751 1.4772 1.0295 1.5459 1.5353 1.1099 1.1197 1.111 1.1086 1.1066 1.537 1.1183 1.1075 1.4431 1.3995 1.4472 1.4325 1.4357 1.4343 1.1065 1.103 1.4301 1.0933 1.3981 1.0943 1.3942 1.0957 1.3969 1.0965 1.0954 1.4303 1.0956 1.0956 1.1022 1.1012 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 12 7 5 6 6 8 3 3 3 6 6 7 4 4 4 5 5 22 2 2 2 5 5 24 4 4 4 12 12 27 2 2 10 9 9 11 10 10 15 1 1 1 8 8 29 9 9 17 10 10 18 11 11 17 11 11 19 13 13 15 14 14 19 16 16 18 1 1 1 39 39 40 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 20 20 20 20 9 34 8 26 26 6 7 21 7 21 21 5 22 23 22 23 23 5 24 25 24 25 25 12 27 28 27 28 28 10 13 13 11 14 14 15 16 16 8 29 30 29 30 30 17 31 31 18 32 32 17 33 33 19 35 35 15 36 36 19 37 37 18 38 38 39 40 41 40 41 41 98.3531 117.9949 109.0077 114.7112 110.7104 112.668 110.8574 102.338 111.4906 114.3556 108.2978 109.4613 111.3335 114.09 107.8673 108.5688 108.184 106.5368 107.5214 110.4427 110.111 109.8707 109.5842 109.2894 109.5622 113.2854 108.3511 109.3686 109.3298 106.8497 114.7694 124.0359 121.1927 118.2903 122.2438 119.4654 119.6255 118.5689 121.8051 109.2832 108.0963 109.0978 110.77 110.2277 109.3204 119.5877 121.2415 119.1702 120.4781 118.9309 120.5768 120.2089 119.1525 120.6384 121.007 118.6234 120.3693 121.0834 118.7023 120.2137 120.3316 120.0236 119.6431 120.1425 120.1827 119.6736 110.3902 106.6619 110.478 109.4781 110.2676 109.4913 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 12 12 12 9 9 9 7 7 34 34 34 8 8 8 26 26 26 6 6 6 26 26 26 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 27 27 27 28 28 28 2 2 13 13 2 2 10 10 9 9 14 14 9 9 11 11 10 10 16 16 10 10 15 15 9 9 31 31 10 10 32 32 11 11 33 33 11 11 35 35 14 14 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 12 12 12 20 20 20 7 7 7 9 9 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 8 29 30 39 40 41 5 24 25 10 13 6 7 21 5 22 23 5 22 23 12 27 28 12 27 28 4 22 23 4 22 23 4 22 23 2 24 25 2 24 25 2 24 25 1 29 30 1 29 30 1 29 30 11 14 11 14 17 31 17 31 15 16 15 16 18 32 18 32 17 33 17 33 19 35 19 35 15 36 15 36 19 37 19 37 13 36 13 36 18 38 18 38 16 38 16 179.3995 -59.965 58.8173 61.5155 -179.6308 -60.7132 179.7742 -60.3533 60.4385 -176.9625 3.5573 -60.0889 177.561 60.6474 -178.2514 58.4429 -59.7029 52.8802 -70.4255 171.4287 173.1855 -64.3962 53.9781 -58.9293 63.4889 -178.1367 168.6549 -64.9421 50.2965 -76.2907 50.1123 165.3509 46.0455 172.4485 -72.3128 -174.0143 65.7503 -54.3426 66.0465 -54.1889 -174.2817 -55.6534 -175.8888 64.0183 178.1825 59.1936 -61.9279 53.4594 -65.5295 173.349 -63.2149 177.7962 56.6747 -178.2271 2.0352 1.2694 -178.4682 178.6849 -1.0481 -0.7635 179.5036 -0.8509 179.3952 178.8943 -0.8596 -179.5365 1.8259 0.7289 -177.9087 -0.0557 -179.8768 179.69 -0.1311 0.3313 -179.8305 -179.417 0.4212 -0.1863 -179.891 179.5522 -0.1525 -0.054 -179.5696 178.561 -0.9545 0.5915 -179.7082 -179.5901 0.1102 0.3415 179.9402 -179.4939 0.1048 -0.4885 179.9107 179.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,8,12,6,7,11,5,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3/rA:41SOONCCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s2s5;s4;s2;s9;s10;s1s8;s9;s10;s11;s11;s13s15;s14;s16s18;s1;s5;s6;s6;s7;s7;s4;s8;s8;s12;s12;s13;s14;s15;s3;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523806 0.000000 7.571335 3.531979 0.000000 4.038597 3.025104 3.708861 0.000000 6.462872 2.338624 1.440346 2.465159 0.000000 5.151524 3.103024 2.424288 1.493467 1.541190 0.000000 6.977803 1.458303 2.327072 3.210555 1.538942 2.577186 0.000000 2.681959 4.283744 4.891583 1.498617 3.810055 2.471822 4.461490 0.000000 7.147917 1.377582 4.713820 4.148725 3.652540 4.340342 2.432902 5.203184 0.000000 7.019985 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7.374970 6.867574 6.776338 4.568835 6.162720 6.686726 3.922188 4.833366 6.846459 2.503051 6.004040 8.582275 4.347315 7.273366 0.000000 8.099832 6.130958 9.727955 7.355738 8.359330 8.434685 7.583902 7.784878 5.385224 3.942575 3.457612 7.025928 6.205305 3.440317 4.670871 2.165837 5.894096 2.190384 1.095633 7.512838 8.134947 8.728852 9.363268 7.993014 7.935523 6.425033 7.950494 8.818876 5.966500 7.195476 7.284265 4.349208 4.832897 10.366781 2.502159 6.824529 2.514607 0.000000 2.489811 7.057859 9.148912 5.369813 7.794728 6.776096 8.091631 4.477684 7.517194 6.843058 7.647423 3.031035 8.771546 5.689682 8.906232 7.412816 9.394342 5.419715 6.380956 1.102226 7.650881 7.103140 7.110195 8.376494 9.025367 5.259244 4.679553 5.025808 2.741495 3.283265 9.418110 5.311347 9.612016 9.274378 8.249041 10.416110 4.760702 6.522203 0.000000 2.437201 8.428088 10.014840 6.290959 8.778302 7.579001 9.289590 5.120764 9.035521 8.499542 9.367214 3.832955 10.270022 7.376916 10.583762 9.191547 10.981033 7.197050 8.179436 1.101198 8.663901 7.871422 7.686444 9.521948 10.270569 6.429965 5.277161 5.333185 4.004996 4.008269 10.818482 6.887323 11.313320 9.994417 10.024408 11.977236 6.520184 8.305556 1.799165 0.000000 2.490969 7.485946 9.030613 5.372314 7.757987 6.732511 8.362826 4.466821 8.204479 7.681588 8.682577 3.024482 9.531106 6.434354 9.967911 8.559242 10.334045 6.315358 7.477441 1.102175 7.454977 7.255538 6.811886 8.781166 9.254810 5.540400 4.986074 4.666802 3.279962 2.739028 10.077343 5.798798 10.770196 8.974411 9.483699 11.376219 5.543755 7.671899 1.808687 1.799269 0.000000 0.3073253 0.1778129 0.1194385 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11866 LenP2D= 36746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.24D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1224.01633398187 -1224.10904125677 -0.092707274900 -1224.31994736133 -0.210906104564 -1224.32721628366 -0.007268922324 -1224.35137097266 -0.024154689001 -1224.35397814410 -0.002607171448 -1224.35403658627 -0.000058442166 -1224.35405439041 -0.000017804144 -1224.35401719533 0.000037195087 -1224.35401730457 -0.000000109241 -1224.35401759229 -0.000000287721 -1224.35401786919 -0.000000276904 -1224.35401787677 -0.000000007577 -1224.35401787723 -0.000000000459 -1224.35401787728 -0.000000000049 -1224.35401787728 0.000000000004 -1224.35401788 16 1.219938397316e+03 -6.103494361702e+03 2.043036657278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78337612e-01 -1.10177605e-01 -2.47750853e-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 16 8 8 7 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 -0.017510314 0.012524750 0.024511960 -0.006306450 0.002722900 -0.000027102 0.008147323 0.023728077 0.003546586 -0.005304476 0.004164133 0.015710054 0.001133662 0.006935991 0.007089872 -0.004545741 -0.011583913 -0.014937591 -0.005258315 -0.005916046 -0.012725180 0.005314289 0.008050638 -0.014894960 -0.008918996 -0.015686844 -0.011821868 -0.001331746 0.008480667 0.001929557 0.010734215 -0.008835413 0.003304315 0.007238255 0.001098469 -0.013158869 0.008396360 0.002687547 0.006114944 -0.005462268 0.018276398 0.004540678 0.001256566 -0.014914600 -0.005085914 0.010791362 0.005639359 0.008992402 0.003947363 0.013454852 0.007649138 -0.000708401 -0.013909607 -0.005994268 -0.009459658 -0.010011597 -0.009876453 -0.002575914 -0.021230332 -0.005758932 0.000804095 -0.006018096 0.006779364 0.003497923 -0.000106282 0.002917788 0.002436884 -0.001374651 -0.001165708 -0.002058129 0.003562117 0.003749601 -0.001832634 0.003246044 0.000318580 0.000522660 -0.000173136 -0.001476490 0.000963149 -0.001153209 0.001535917 0.003615705 -0.003669870 -0.000068224 0.002272929 0.000889468 0.002441624 -0.000298119 0.003008482 0.001816034 -0.001472034 0.006308765 0.001613028 -0.000906703 0.000004959 -0.000960593 0.004541871 -0.003107646 0.001599697 -0.007472169 0.004430075 -0.003810001 0.003999221 -0.003334268 0.001170649 0.002972890 0.000312277 0.001982124 -0.004122674 -0.000915568 -0.003022663 0.000943587 -0.004170120 -0.001073525 0.005149823 -0.002718777 0.000737164 -0.001523138 -0.000353651 0.001457930 -0.001612253 -0.000342342 -0.005650664 0.024511960 0.007448688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.36851618001 -1224.36859302645 -0.000076846442 -1224.36859323577 -0.000000209316 -1224.36862665405 -0.000033418277 -1224.36862662716 0.000000026891 -1224.36862685695 -0.000000229790 -1224.36862692487 -0.000000067926 -1224.36862695228 -0.000000027409 -1224.36862695297 -0.000000000693 -1224.36862695309 -0.000000000114 -1224.36862695309 -0.000000000003 -1224.36862695 11 1.219112999834e+03 -6.061408771452e+03 2.022445176267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.067617 -18.803125 -18.771924 -13.978772 -9.970554 -9.962662 -9.960208 -9.926835 -9.923379 -9.919900 -9.919664 -9.918077 -9.913233 -9.911055 -9.909053 -9.908702 -9.908438 -9.907891 -9.907093 -9.902952 -7.668308 -5.691915 -5.687280 -5.676665 -0.979240 -0.939218 -0.824379 -0.795645 -0.747883 -0.726997 -0.714760 -0.689801 -0.676610 -0.662503 -0.647111 -0.616283 -0.573239 -0.563434 -0.561859 -0.545258 -0.530930 -0.521593 -0.490886 -0.468122 -0.459551 -0.451559 -0.448735 -0.423296 -0.420004 -0.414235 -0.403462 -0.395236 -0.386718 -0.384131 -0.378378 -0.377632 -0.372305 -0.362811 -0.360527 -0.349141 -0.341121 -0.337801 -0.333841 -0.316401 -0.311792 -0.308152 -0.302922 -0.300422 -0.291593 -0.280988 -0.280624 -0.267957 -0.235932 -0.230792 -0.225026 -0.186248 -0.180810 -0.168764 -0.068605 -0.044488 -0.004985 0.007314 0.011110 0.030080 0.047059 0.060793 0.077604 0.090973 0.093084 0.100727 0.104569 0.113271 0.118620 0.123013 0.128096 0.132735 0.134849 0.138317 0.146619 0.149801 0.151401 0.160755 0.162350 0.163759 0.166440 0.169556 0.179085 0.181831 0.191531 0.197664 0.204491 0.214050 0.215638 0.219445 0.230364 0.235790 0.240251 0.246467 0.254419 0.256570 0.262325 0.263761 0.270548 0.274288 0.282866 0.290983 0.300271 0.304797 0.310098 0.312185 0.320703 0.329763 0.335194 0.342764 0.346567 0.350269 0.355568 0.359837 0.361389 0.369997 0.372003 0.379737 0.381143 0.385236 0.398235 0.402829 0.410057 0.416551 0.422658 0.429706 0.434359 0.436143 0.448871 0.451727 0.459505 0.467161 0.468659 0.494056 0.499341 0.506358 0.523408 0.535183 0.552340 0.573606 0.579589 0.585480 0.602409 0.621247 0.627619 0.629288 0.632085 0.635675 0.656701 0.685027 0.718118 0.722097 0.735749 0.752998 0.775964 0.777106 0.795940 0.814750 0.817490 0.830816 0.843007 0.865041 0.895755 0.907512 0.917428 0.921819 0.935462 0.959254 0.975946 0.981932 0.985332 0.995454 1.004591 1.017914 1.024475 1.039617 1.049497 1.052622 1.060928 1.072984 1.099420 1.108813 1.121187 1.127851 1.133159 1.144449 1.150991 1.168956 1.191035 1.196873 1.236099 1.246268 1.275819 1.314541 1.335464 1.366406 1.389414 1.442997 1.487465 1.565987 1.679115 1.816603 5.152730 5.153559 5.243874 7.369676 22.260603 22.469936 22.473516 22.517394 22.558322 22.562234 22.573467 22.600571 22.609858 22.626435 22.641953 22.658584 22.690824 22.721463 22.762744 22.791211 31.525174 41.498356 41.560901 191.603700 121.096453 29.116087 29.118631 22.048640 15.955430 15.959120 15.957580 15.958186 15.959078 15.953610 15.952980 15.957119 15.957115 15.955639 15.955750 15.954369 15.955577 15.954670 15.954455 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22736 0.97746 1.00923 1.07088 0.87028 1.80205 1.79246 1.80057 0.21102 0.21205 0.21128 0.73774 0.62073 0.71838 0.71038 0.44542 0.69381 1.13228 0.85941 0.93728 0.91367 1.12003 1.02308 1.29741 0.35175 0.21809 0.46239 1.13236 0.85947 0.94374 0.92622 1.11967 0.98139 1.33388 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0.81401 0.75294 0.55024 0.92041 0.90634 0.78524 0.19811 0.09126 0.22946 1.17440 0.81411 0.75241 0.53941 0.90575 0.91762 0.78219 0.11773 0.00725 0.22988 1.17441 0.81414 0.75366 0.53174 0.90548 0.91387 0.78600 0.11533 0.02035 0.23261 1.17441 0.81415 0.75493 0.52723 0.89404 0.93018 0.78036 -0.00243 0.15527 0.21100 1.17428 0.81440 0.72222 0.81185 0.94606 0.83392 0.91086 0.24281 0.17335 0.21231 0.51244 0.26506 0.51063 0.29562 0.51497 0.28684 0.51191 0.26808 0.51205 0.24435 0.49741 0.20885 0.51130 0.28670 0.51438 0.26615 0.51017 0.24652 0.50940 0.22738 0.51621 0.22907 0.51376 0.22931 0.51551 0.24643 0.48788 0.16527 0.51584 0.24581 0.51607 0.25848 0.51622 0.25555 0.51607 0.25645 0.50776 0.23723 0.50641 0.24048 0.50783 0.23771 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 S O O N 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 0.147842 -0.315402 -0.462178 -0.312159 -0.114886 -0.388293 -0.303425 -0.312869 0.278854 0.127813 0.430460 -0.665176 -0.381592 -0.361873 -0.453616 -0.422403 -0.240742 -0.247592 -0.239133 -0.842066 0.222496 0.193749 0.198196 0.220008 0.243602 0.293741 0.202000 0.219472 0.243311 0.263216 0.254718 0.256930 0.238059 0.346851 0.238350 0.225449 0.228235 0.227477 0.255007 0.253115 0.254453 0.00000 1.48887309e-01 -2.80420877e-02 -3.20543387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3784 -0.0713 -0.8147 0.9012 -124.4187 -112.9506 -133.6500 -3.8800 10.7122 3.8716 -0.7456 10.7225 -9.9769 -3.8800 10.7122 3.8716 271.4477 0.3083 27.8405 13.4545 9.8239 -10.6873 63.1617 25.6890 -14.0672 -1.8424 -7527.6430 -3879.4295 -671.9514 -80.7271 714.1923 -265.7929 -88.8653 493.3143 -78.2795 -1529.4567 -1448.3303 -780.0897 10.6263 183.2751 -39.6713 0 -1224.368627 5.519E-9 3.031E-5 -0.5543682,7.9719301,-7.4175619,-2.8846948,7.9642664,2.8784167 C01 [X(C16H21N1O2S1)] 0.1488873 -0.0280421 -0.3205434 @ -0.000034541 0.000045843 0.000070795 -0.000019797 -0.000014365 -0.000047206 -0.000097019 -0.000021899 -0.000067659 -0.000027224 -0.000009459 0.000017895 -0.000032071 -0.000007794 0.000062795 0.000073949 0.000012726 -0.000010859 -0.000014224 0.000051800 0.000059205 0.000029620 -0.000058600 -0.000008359 0.000081609 -0.000013944 0.000065648 -0.000084229 0.000032414 -0.000019459 0.000042644 -0.000008268 0.000008792 0.000052635 0.000023890 -0.000029269 -0.000039874 0.000052971 -0.000014206 0.000017217 -0.000031120 0.000002428 -0.000000327 -0.000002351 0.000009802 -0.000003933 -0.000035314 -0.000000537 0.000000533 -0.000015055 0.000000530 -0.000025436 0.000014533 -0.000012300 0.000021645 -0.000008447 0.000005494 -0.000023131 -0.000090909 -0.000054486 0.000040277 0.000001652 0.000004964 0.000002643 -0.000004129 -0.000033241 -0.000021635 0.000021715 -0.000015946 0.000000286 -0.000029041 -0.000039036 0.000005473 0.000015173 -0.000015784 0.000002637 0.000016424 0.000000934 -0.000008508 0.000009257 -0.000009089 -0.000007690 0.000015146 -0.000001411 -0.000015733 0.000011621 -0.000000275 -0.000001123 0.000000601 0.000005176 -0.000009364 -0.000014603 -0.000004450 -0.000003156 -0.000005792 -0.000006087 0.000004404 0.000009810 0.000000900 0.000060537 0.000008562 0.000049438 -0.000006717 -0.000003896 -0.000005154 0.000012509 -0.000013930 -0.000000595 -0.000001302 0.000012480 0.000006576 0.000011575 -0.000001533 0.000007560 -0.000014077 0.000012443 0.000011497 0.000027668 0.000013178 -0.000019093 0.000003251 0.000008210 0.000024072 270.24169999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,8,12,6,7,11,5,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3/rA:41SOONCCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s2s5;s4;s2;s9;s10;s1s8;s9;s10;s11;s11;s13s15;s14;s16s18;s1;s5;s6;s6;s7;s7;s4;s8;s8;s12;s12;s13;s14;s15;s3;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189839 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,8,12,6,7,11,5,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3/rA:41SOONCCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s2s5;s4;s2;s9;s10;s1s8;s9;s10;s11;s11;s13s15;s14;s16s18;s1;s5;s6;s6;s7;s7;s4;s8;s8;s12;s12;s13;s14;s15;s3;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29428.inp" -scrdir="/scratch/" chk=000189839-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189839 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 32 16 16 14 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 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 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 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 (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| 0.000138 0.000047 0.113604 0.021766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.119751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.4819492629 250 576 250 78 78 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 41 41 41 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,8,12,6,7,11,5,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3/rA:41SOONCCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s2s5;s4;s2;s9;s10;s1s8;s9;s10;s11;s11;s13s15;s14;s16s18;s1;s5;s6;s6;s7;s7;s4;s8;s8;s12;s12;s13;s14;s15;s3;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.580298 0.000000 7.758964 3.650857 0.000000 4.143672 2.931483 3.782228 0.000000 6.614460 2.425222 1.475509 2.494989 0.000000 5.290182 3.031423 2.488218 1.475109 1.545909 0.000000 7.216895 1.471232 2.345709 3.210656 1.535292 2.589314 0.000000 2.805959 4.226845 4.962816 1.477237 3.845351 2.485978 4.559620 0.000000 7.370083 1.405045 4.804993 4.156028 3.746847 4.339223 2.465620 5.288068 0.000000 7.168112 2.399086 6.033813 4.610213 4.811384 5.193709 3.754389 5.549688 1.443078 0.000000 8.231957 3.726575 7.278897 5.998864 6.149928 6.554164 4.945525 6.839132 2.481247 1.447237 0.000000 1.894250 4.825887 6.215753 2.462717 4.946681 3.814648 5.522035 1.536978 5.711619 5.583238 6.789722 0.000000 8.533725 2.476711 5.110548 5.245804 4.391513 5.127609 2.883343 6.366273 1.399535 2.476526 2.854997 6.947395 0.000000 6.249693 2.797082 6.309178 4.154434 4.922367 5.086965 4.265905 4.950962 2.517968 1.432459 2.487157 4.655526 3.794563 0.000000 9.301345 4.243604 7.469113 6.801781 6.553731 7.094687 5.152418 7.707715 2.841034 2.491991 1.435713 7.870298 2.459224 3.796588 0.000000 8.421816 4.875941 8.507440 6.787496 7.282021 7.561645 6.209457 7.462927 3.786637 2.477318 1.434313 7.125331 4.289074 2.837863 2.507811 0.000000 9.428933 3.763197 6.525593 6.484306 5.815101 6.489824 4.312987 7.502039 2.445483 2.853116 2.453437 7.931730 1.430106 4.285216 1.394198 3.774260 0.000000 6.529144 4.194931 7.678018 5.236195 6.268930 6.328173 5.664023 5.796228 3.789430 2.457306 2.854073 5.161719 4.933734 1.398130 4.289595 2.450283 5.123287 0.000000 7.658418 5.064176 8.682263 6.475409 7.336477 7.471080 6.507961 7.020787 4.289598 2.846995 2.464357 6.425402 5.134969 2.453629 3.783597 1.396946 4.917743 1.430303 0.000000 1.881303 7.392973 9.064737 5.315921 7.787481 6.660561 8.282298 4.257458 8.025395 7.502229 8.431140 2.857077 9.291122 6.353656 9.664440 8.313060 10.037493 6.241418 7.307643 0.000000 6.657463 2.630589 2.146872 2.626464 1.109942 2.167770 2.173614 4.037034 3.973531 4.836770 6.224172 4.886169 4.801358 4.727344 6.779464 7.244301 6.180415 6.001926 7.157331 7.632514 0.000000 5.507310 3.327566 2.771703 2.185867 2.178529 1.119701 2.758292 2.812623 4.434877 5.384348 6.629035 4.256217 5.009203 5.480633 7.015253 7.700951 6.320534 6.728722 7.746871 7.023722 3.085702 0.000000 5.374789 4.067768 2.646201 2.101407 2.167053 1.111001 3.508062 2.722007 5.412804 6.245942 7.629419 4.080055 6.188297 6.033074 8.192367 8.602332 7.569500 7.222686 8.432895 6.824672 2.563446 1.787794 0.000000 7.363395 2.129039 2.625164 3.591192 2.177868 2.802273 1.108587 4.730822 2.771884 4.125761 5.161683 5.831136 2.830522 4.810086 5.172740 6.482758 4.197213 6.183646 6.910923 8.572923 3.092869 2.506773 3.733714 0.000000 8.249839 2.123387 2.519468 4.193016 2.172724 3.530323 1.106630 5.596133 2.766467 4.089201 5.143979 6.502981 2.872886 4.737002 5.185172 6.451689 4.234245 6.109182 6.856614 9.239301 2.531115 3.755404 4.311318 1.806686 0.000000 4.450769 2.178275 4.080517 1.029520 2.663612 2.076050 2.865075 2.101042 3.253860 3.601417 4.977270 2.699144 4.426078 3.192050 5.815414 5.767185 5.587139 4.327751 5.509227 5.417532 2.800513 2.566177 2.968498 3.267778 3.848986 0.000000 2.912361 4.475747 5.284274 2.176902 4.269057 2.844696 4.761188 1.118293 5.373089 5.675401 6.847417 2.180123 6.307713 5.259519 7.604093 7.501815 7.368654 6.096330 7.180309 4.537139 4.699197 2.716884 3.199633 4.676485 5.855665 2.539819 0.000000 3.000233 5.015843 5.009342 2.106900 4.114621 2.685167 5.112322 1.107520 6.190711 6.552308 7.879516 2.171589 7.224970 5.946746 8.718910 8.531136 8.432055 6.800106 8.067049 4.572502 4.270218 3.070255 2.447394 5.290488 6.099253 2.990666 1.787509 0.000000 2.472804 4.424768 6.465496 2.721888 5.090897 4.144896 5.364437 2.189282 5.085971 4.752756 5.861775 1.106543 6.346184 3.780814 6.998559 6.099528 7.196721 4.173598 5.380012 2.986217 5.041972 4.512853 4.659502 5.668428 6.323746 2.520795 2.563273 3.097598 0.000000 2.484364 5.078643 6.302409 2.734101 5.038819 4.080833 5.766766 2.179743 6.052409 5.890686 7.153075 1.103022 7.357476 4.822559 8.301676 7.442454 8.382000 5.276048 6.634584 2.989145 4.742850 4.756510 4.200401 6.253091 6.647592 3.067045 3.097409 2.489152 1.802423 0.000000 8.915535 2.762599 4.515396 5.375137 4.092471 4.950660 2.569532 6.541599 2.177395 3.474303 3.947954 7.333155 1.093265 4.691385 3.437121 5.382156 2.182781 5.916727 6.207049 9.844309 4.652296 4.735979 5.943581 2.304758 2.393581 4.708611 6.456164 7.288583 6.867640 7.745543 0.000000 5.597432 2.440136 5.612045 3.244282 4.171216 4.261746 3.822659 4.115739 2.744578 2.183134 3.473585 3.862207 4.137530 1.094310 4.671186 3.931912 4.920462 2.169994 3.450221 5.817414 3.868531 4.811012 5.124109 4.489837 4.387325 2.378834 4.596336 5.039126 3.148919 3.909977 4.855691 0.000000 10.158667 5.338964 8.527305 7.857619 7.642976 8.172150 6.225368 8.707453 3.936680 3.480559 2.189592 8.805256 3.455263 4.673297 1.095656 2.737949 2.168223 4.926468 4.129295 10.433284 7.868847 8.055985 9.273498 6.198286 6.215104 6.861283 8.559334 9.738554 7.885339 9.255356 4.342366 5.625142 0.000000 7.733859 4.410939 0.989885 3.964728 2.026921 2.670025 3.232653 5.007544 5.655614 6.804875 8.106783 6.276004 6.060537 6.927447 8.381524 9.280249 7.482861 8.257462 9.349813 9.075565 2.419695 3.087196 2.401960 3.543529 3.437548 4.474244 5.422959 4.839218 6.682221 6.266194 5.499420 6.126588 9.451102 0.000000 9.359801 5.851009 9.446657 7.843473 8.273130 8.577828 7.121107 8.489882 4.660922 3.467017 2.183231 8.146005 4.922027 3.934380 2.728472 1.096528 4.115757 3.448440 2.168569 9.197049 8.271060 8.655738 9.635124 7.322120 7.301434 6.818486 8.465956 9.569309 7.099334 8.493921 5.994546 5.028378 2.499812 10.253587 0.000000 10.371077 4.649194 7.002173 7.362779 6.483679 7.215833 4.950202 8.381837 3.427914 3.948352 3.449859 8.906865 2.179387 5.380498 2.163489 4.667272 1.095382 6.195257 5.897661 11.050938 6.928756 6.949787 8.271318 4.692630 4.749008 6.514520 8.184354 9.277111 8.202401 9.387592 2.489045 5.996783 2.503792 7.984720 4.826240 0.000000 6.125398 4.841589 8.108495 5.349849 6.659289 6.591266 6.281522 5.750090 4.679489 3.451126 3.949572 4.865315 5.911410 2.165184 5.385079 3.437284 6.194308 1.095608 2.190032 5.578188 6.279650 7.094077 7.374970 6.867574 6.776337 4.568835 6.162720 6.686726 3.922187 4.833366 6.846459 2.503051 6.004040 8.582275 4.347315 7.273366 0.000000 8.099833 6.130957 9.727955 7.355739 8.359330 8.434685 7.583902 7.784878 5.385224 3.942575 3.457612 7.025928 6.205304 3.440316 4.670870 2.165838 5.894095 2.190383 1.095633 7.512838 8.134947 8.728852 9.363268 7.993014 7.935522 6.425033 7.950494 8.818876 5.966500 7.195477 7.284264 4.349208 4.832897 10.366781 2.502159 6.824529 2.514607 0.000000 2.489811 7.057859 9.148912 5.369813 7.794728 6.776096 8.091631 4.477684 7.517195 6.843058 7.647423 3.031035 8.771546 5.689682 8.906232 7.412816 9.394342 5.419715 6.380956 1.102226 7.650881 7.103140 7.110196 8.376494 9.025367 5.259245 4.679554 5.025808 2.741496 3.283265 9.418110 5.311347 9.612017 9.274378 8.249040 10.416111 4.760702 6.522203 0.000000 2.437201 8.428088 10.014841 6.290959 8.778303 7.579001 9.289590 5.120764 9.035522 8.499543 9.367214 3.832956 10.270022 7.376916 10.583762 9.191548 10.981033 7.197050 8.179437 1.101199 8.663901 7.871422 7.686445 9.521948 10.270569 6.429965 5.277162 5.333185 4.004997 4.008269 10.818482 6.887324 11.313320 9.994418 10.024408 11.977236 6.520185 8.305556 1.799165 0.000000 2.490969 7.485946 9.030613 5.372313 7.757987 6.732511 8.362825 4.466821 8.204480 7.681588 8.682576 3.024482 9.531105 6.434354 9.967911 8.559242 10.334044 6.315357 7.477441 1.102175 7.454977 7.255538 6.811886 8.781166 9.254809 5.540400 4.986074 4.666802 3.279963 2.739027 10.077344 5.798799 10.770196 8.974410 9.483698 11.376219 5.543755 7.671899 1.808687 1.799270 0.000000 C16H21NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,8,12,6,7,11,5,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3/rA:41SOONCCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s2s5;s4;s2;s9;s10;s1s8;s9;s10;s11;s11;s13s15;s14;s16s18;s1;s5;s6;s6;s7;s7;s4;s8;s8;s12;s12;s13;s14;s15;s3;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3073253 0.1778129 0.1194385 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= 13861 NPrTT= 69117 LenC2= 11866 LenP2D= 36746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.24D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1224.04362484481 -1224.12145164695 -0.077826802147 -1224.33146293128 -0.210011284331 -1224.33497597269 -0.003513041402 -1224.36516507005 -0.030189097368 -1224.36859143092 -0.003426360867 -1224.36866565789 -0.000074226972 -1224.36869614355 -0.000030485659 -1224.36859321471 0.000102928846 -1224.36859679374 -0.000003579033 -1224.36859516677 0.000001626964 -1224.36859766305 -0.000002496278 -1224.36859769971 -0.000000036658 -1224.36859770021 -0.000000000497 -1224.36859770022 -0.000000000017 -1224.36859770028 -0.000000000055 -1224.36859770 16 1.219113206887e+03 -6.061409322452e+03 2.022445568602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.24D+02 1.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.18D+02 2.15D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.38D-01 7.48D-02. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.34D-04 1.04D-03. 77 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.22D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.08D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.67D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.611 8.790 262.398 29.597 20.102 133.328 394.741 20.451 482.079 85.337 57.135 245.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4579.800S 2017-10-24T03:30:44.000+02:00 -88.06762 -18.80313 -18.77192 -13.97876 -9.97054 -9.96266 -9.96021 -9.92683 -9.92338 -9.91989 -9.91965 -9.91808 -9.91323 -9.91105 -9.90904 -9.90869 -9.90843 -9.90789 -9.90708 -9.90295 -7.66831 -5.69192 -5.68728 -5.67667 -0.97924 -0.93922 -0.82438 -0.79564 -0.74788 -0.72700 -0.71476 -0.68980 -0.67661 -0.66250 -0.64711 -0.61628 -0.57324 -0.56343 -0.56186 -0.54526 -0.53093 -0.52159 -0.49088 -0.46812 -0.45955 -0.45156 -0.44873 -0.42329 -0.42000 -0.41423 -0.40346 -0.39523 -0.38671 -0.38413 -0.37837 -0.37763 -0.37231 -0.36280 -0.36052 -0.34914 -0.34112 -0.33780 -0.33384 -0.31640 -0.31179 -0.30815 -0.30292 -0.30042 -0.29159 -0.28098 -0.28062 -0.26796 -0.23593 -0.23079 -0.22502 -0.18625 -0.18081 -0.16876 -0.06860 -0.04448 -0.00498 0.00731 0.01111 0.03008 0.04706 0.06080 0.07761 0.09098 0.09309 0.10074 0.10458 0.11328 0.11862 0.12302 0.12810 0.13274 0.13485 0.13832 0.14662 0.14980 0.15141 0.16074 0.16235 0.16376 0.16644 0.16955 0.17909 0.18183 0.19154 0.19767 0.20450 0.21406 0.21563 0.21945 0.23038 0.23580 0.24025 0.24647 0.25444 0.25660 0.26233 0.26377 0.27055 0.27434 0.28295 0.29101 0.30028 0.30482 0.31011 0.31219 0.32076 0.32978 0.33520 0.34277 0.34657 0.35028 0.35558 0.35988 0.36141 0.36999 0.37201 0.37974 0.38116 0.38525 0.39825 0.40287 0.41004 0.41657 0.42267 0.42973 0.43437 0.43615 0.44889 0.45174 0.45950 0.46719 0.46866 0.49405 0.49935 0.50638 0.52341 0.53520 0.55234 0.57363 0.57966 0.58548 0.60242 0.62123 0.62763 0.62930 0.63210 0.63569 0.65670 0.68503 0.71813 0.72210 0.73576 0.75300 0.77594 0.77707 0.79591 0.81476 0.81748 0.83081 0.84301 0.86505 0.89576 0.90751 0.91744 0.92182 0.93546 0.95929 0.97594 0.98195 0.98536 0.99546 1.00459 1.01792 1.02448 1.03963 1.04952 1.05262 1.06091 1.07299 1.09941 1.10881 1.12119 1.12785 1.13316 1.14446 1.15100 1.16896 1.19104 1.19689 1.23610 1.24626 1.27583 1.31454 1.33548 1.36641 1.38943 1.44303 1.48749 1.56600 1.67912 1.81664 5.15273 5.15356 5.24387 7.36967 22.26061 22.46994 22.47352 22.51740 22.55832 22.56224 22.57348 22.60057 22.60986 22.62644 22.64196 22.65859 22.69083 22.72147 22.76275 22.79122 31.52519 41.49836 41.56090 191.60370 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 S O O N 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 0.147840 -0.315430 -0.462215 -0.312203 -0.114852 -0.388182 -0.303481 -0.312862 0.279037 0.128061 0.430444 -0.665162 -0.381848 -0.361957 -0.453677 -0.422376 -0.240720 -0.247593 -0.239140 -0.842062 0.222501 0.193714 0.198182 0.220018 0.243631 0.293741 0.201990 0.219477 0.243303 0.263209 0.254728 0.256908 0.238073 0.346853 0.238358 0.225425 0.228227 0.227472 0.254997 0.253116 0.254453 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 S O O N C C C C C C C C C C C C C C C C 0.147840 -0.315430 -0.115362 -0.018462 0.107649 0.003714 0.160168 0.108606 0.279037 0.128061 0.430444 -0.158650 -0.127120 -0.105049 -0.215604 -0.184018 -0.015295 -0.019366 -0.011668 -0.079495 0.00000 1.88370811e-01 -4.96273287e-02 -2.96000721e-01 2.27610911e+02 8.78994550e+00 2.62397873e+02 2.95968717e+01 2.01019411e+01 1.33328120e+02 -6.4679 -0.0012 -0.0004 0.0009 2.0559 4.6439 13.2222 19.0163 23.9380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9241 18.9935 23.9210 45.8347 56.6332 65.8263 80.5781 105.6931 115.6916 145.6407 150.6438 158.1970 173.5905 185.2424 195.0407 224.7085 240.9113 260.8078 270.1975 313.5976 367.5138 416.5813 421.6660 441.2047 461.9650 472.1169 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