Gaussian 09 GINC-KIMIK2075 CBGUSER 000208541 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.22699999999986 0 1 AuxInfo=1/0/N:11,12,19,9,10,7,17,18,14,15,8,6,16,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s6;s5s7;s4;s4;s9;s10;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32523.inp" -scrdir="/scratch/" chk=000208541.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208541 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 2 3 5 13 6 9 10 8 30 7 20 21 8 22 23 24 25 11 26 27 12 28 29 31 32 33 34 35 36 14 15 17 37 18 38 17 18 19 39 40 41 42 43 1.4552 1.4531 1.7162 1.7233 1.5001 1.5026 1.5019 1.4835 1.0285 1.538 1.1236 1.1093 1.54 1.1059 1.1088 1.1158 1.1149 1.5286 1.1128 1.1117 1.5301 1.1113 1.1135 1.0929 1.1072 1.0949 1.094 1.096 1.0983 1.3992 1.3992 1.3951 1.0959 1.3945 1.0967 1.4058 1.4063 1.492 1.0882 1.0881 1.1015 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 6 9 1 1 8 4 4 4 7 7 20 6 6 6 8 8 22 5 5 5 7 7 24 4 4 4 11 11 26 4 4 4 12 12 28 9 9 9 31 31 32 10 10 10 34 34 35 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 41 41 42 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 13 5 13 13 9 10 10 8 30 30 7 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 17 37 37 18 38 38 18 19 19 16 39 39 16 40 40 41 42 43 42 43 43 119.3863 109.9995 108.5482 103.9816 110.1313 103.6131 111.0937 110.9702 111.0978 120.28 116.2224 112.1731 109.9074 108.7406 113.0671 108.9049 109.9121 106.1663 112.3657 109.0782 109.6142 111.0372 108.8815 105.6383 114.4348 109.9669 106.9492 109.7964 109.524 105.7779 110.0818 108.17 112.5592 109.2676 109.9821 106.6637 110.0573 112.8499 108.2184 110.1124 108.9558 106.504 111.2476 111.3018 111.0354 107.6253 108.5368 106.9155 111.1206 111.8832 110.7496 107.9935 108.107 106.7987 119.9543 120.1796 119.8654 120.2211 120.047 119.7295 120.2429 120.0094 119.7451 119.5566 120.2338 120.2067 120.0613 119.8493 120.0893 120.0516 119.8811 120.0672 110.6273 112.5432 112.5377 106.9577 106.9632 106.8734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 1 30 30 30 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 15 15 1 1 14 14 13 13 37 37 13 13 38 38 18 18 19 19 17 17 19 19 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 8 30 8 30 8 30 14 15 14 15 14 15 7 20 21 7 20 21 11 26 27 11 26 27 12 28 29 12 28 29 7 24 25 7 24 25 8 22 23 8 22 23 8 22 23 5 24 25 5 24 25 5 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 17 37 18 38 18 38 16 39 16 39 16 40 16 40 14 39 14 39 15 40 15 40 41 42 43 41 42 43 -24.3003 116.4826 -153.2583 -12.4754 91.5766 -127.6405 -157.8716 21.825 -25.4755 154.2211 85.2285 -95.0748 156.2548 37.1279 -80.5206 -79.6187 161.2544 43.6059 -72.1668 168.5079 50.9172 163.7793 44.454 -73.1367 160.8057 -75.7527 41.8435 -75.0702 48.3714 165.9676 87.825 -36.2903 -150.6938 -54.4055 -178.5209 67.0757 -68.9214 167.5024 52.2852 50.1048 -73.4714 171.3114 166.0219 42.4457 -72.7715 -101.1942 23.012 138.7498 21.2816 145.4879 -98.7744 137.1804 -98.6134 17.1243 178.5728 58.5523 -60.4305 -62.7733 177.2062 58.2234 53.9917 -66.0288 174.9884 -171.214 67.9874 -51.0399 63.761 -57.0376 -176.0649 -52.7041 -173.5027 67.47 -179.9391 0.6312 0.3633 -179.0664 179.9041 -0.6743 -0.399 179.0226 -0.1256 179.9872 179.3059 -0.5813 0.1967 -179.9389 -179.2265 0.6379 -0.077 179.8099 179.2967 -0.8164 0.0416 -179.8226 -179.3323 0.8035 -89.8699 29.7126 150.5442 89.4997 -150.9178 -30.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 68366 LenC2= 12153 LenP2D= 37636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.13D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 94 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00086 0.00188 0.00190 0.00310 0.00347 0.00373 0.00492 0.00534 0.00963 0.01074 0.01372 0.01580 0.01696 0.01826 0.01880 0.02098 0.02111 0.02141 0.02216 0.02535 0.02696 0.03969 0.04345 0.04587 0.04823 0.04898 0.05141 0.05270 0.05357 0.05441 0.05552 0.05602 0.05642 0.05739 0.06116 0.06508 0.07212 0.07664 0.08399 0.08856 0.09376 0.09503 0.09886 0.10052 0.10581 0.10809 0.11766 0.12374 0.12769 0.13004 0.13135 0.13305 0.13668 0.14568 0.14832 0.15102 0.15431 0.15726 0.15829 0.15965 0.15988 0.16056 0.16108 0.16254 0.16338 0.16580 0.16945 0.19248 0.19473 0.20378 0.20663 0.21574 0.21868 0.22178 0.22903 0.23265 0.24239 0.24911 0.25157 0.27087 0.27724 0.29237 0.30105 0.30413 0.30848 0.31224 0.31707 0.31981 0.32119 0.32372 0.32437 0.32680 0.32806 0.32872 0.33064 0.33255 0.33433 0.33571 0.33657 0.33797 0.33879 0.34070 0.34130 0.34225 0.34266 0.34446 0.34463 0.34946 0.35101 0.35235 0.35531 0.36581 0.38821 0.40723 0.41725 0.42677 0.43829 0.45222 0.46578 0.50182 0.61679 0.78127 RFO step: Lambda=-4.41756095D-09. 1 2 3 0.00203521 0.00000883 0.00000000 0.00000853 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 R43 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 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 3.09267 3.08096 3.50825 3.55426 2.81542 2.81979 2.81605 2.81205 1.96094 2.92250 2.08632 2.11505 2.93718 2.09612 2.09252 2.09051 2.09354 2.91059 2.08934 2.11488 2.91229 2.11575 2.08929 2.09125 2.08666 2.08983 2.09069 2.08813 2.08660 2.65486 2.64895 2.66460 2.06811 2.67238 2.06838 2.68805 2.68028 2.86818 2.07174 2.07076 2.09082 2.08900 2.08424 2.11872 1.97341 1.85983 1.79387 1.90916 1.78030 1.96241 1.96651 1.95214 2.07666 1.80410 1.99706 1.95785 1.89365 1.94421 1.88934 1.90553 1.87036 1.98335 1.90044 1.91132 1.91835 1.89722 1.84834 2.04184 1.91217 1.81942 1.90137 1.92827 1.85067 1.97708 1.88033 1.93503 1.89659 1.91381 1.85637 1.96901 1.93993 1.88818 1.91737 1.89277 1.85199 1.92356 1.94992 1.91580 1.88643 1.89475 1.89218 1.93066 1.95133 1.92117 1.87916 1.89875 1.88108 2.05807 2.06932 2.15533 2.05419 2.10335 2.12549 2.05359 2.10270 2.12665 2.07179 2.10006 2.11134 2.11561 2.08195 2.08562 2.11577 2.08072 2.08669 1.93801 1.94188 1.94863 1.86835 1.87990 1.88370 -0.41796 1.81837 -2.73269 -0.49636 1.57231 -2.47455 -2.86027 0.24986 -0.54066 2.56947 1.35016 -1.82289 2.72428 0.63795 -1.41681 -1.33346 2.86340 0.80864 -1.37048 2.81438 0.78971 2.67965 0.58133 -1.44335 2.69134 -1.42922 0.59747 -1.36098 0.80164 2.82834 1.50943 -0.66483 -2.63913 -0.63397 -2.80824 1.50065 -1.11043 3.02833 1.01476 0.97842 -1.16601 3.10360 3.00894 0.86451 -1.14906 -1.84471 0.33499 2.36131 0.28985 2.46955 -1.78731 2.30547 -1.79801 0.22831 -3.13909 1.04653 -1.05305 -1.05004 3.13558 1.03600 0.97234 -1.12522 3.05838 -3.12911 1.05996 -1.03018 0.97907 -1.11505 3.07800 -1.03788 -3.13200 1.06104 3.11860 -0.00459 0.01014 -3.11304 -3.12053 -0.00216 -0.01227 3.10610 0.00132 -3.13754 3.12426 -0.01461 0.00301 3.13949 -3.11502 0.02146 -0.00987 3.12899 3.13439 -0.00993 0.00763 -3.12883 -3.13665 0.01008 -1.14753 0.93163 3.03739 1.99679 -2.20724 -0.10147 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00020 -0.00002 -0.00004 -0.00006 -0.00008 -0.00003 0.00001 -0.00016 -0.00012 -0.00008 0.00031 0.00030 0.00030 0.00025 0.00024 0.00024 0.00027 0.00026 0.00026 -0.00040 -0.00043 -0.00047 -0.00038 -0.00041 -0.00045 -0.00035 -0.00038 -0.00042 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00014 -0.00014 -0.00014 -0.00009 -0.00010 -0.00009 -0.00012 -0.00012 -0.00012 -0.00006 -0.00001 -0.00006 0.00000 0.00012 0.00001 0.00012 0.00000 -0.00002 0.00003 -0.00008 -0.00003 -0.00010 -0.00010 0.00001 0.00002 0.00004 -0.00001 0.00008 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00107 -0.00104 -0.00109 -0.00102 -0.00100 -0.00105 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00006 0.00000 -0.00003 0.00001 -0.00003 0.00006 -0.00001 0.00000 0.00001 0.00006 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0.00013 0.00008 0.00009 0.00009 0.00010 0.00011 0.00011 -0.00022 -0.00024 -0.00025 -0.00022 -0.00024 -0.00025 -0.00020 -0.00022 -0.00023 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00006 -0.00006 -0.00005 -0.00008 0.00003 0.00000 0.00011 0.00013 -0.00003 0.00005 -0.00011 0.00003 0.00009 -0.00008 -0.00001 -0.00012 -0.00014 0.00004 0.00001 -0.00010 -0.00016 -0.00046 -0.00052 0.00015 0.00017 0.00051 0.00053 -0.00879 -0.00873 -0.00849 -0.00916 -0.00910 -0.00886 3.09266 3.08093 3.50824 3.55431 2.81541 2.81980 2.81605 2.81205 1.96093 2.92251 2.08633 2.11505 2.93719 2.09612 2.09252 2.09051 2.09353 2.91059 2.08934 2.11487 2.91229 2.11574 2.08929 2.09125 2.08666 2.08982 2.09069 2.08813 2.08660 2.65482 2.64899 2.66466 2.06811 2.67235 2.06839 2.68802 2.68034 2.86816 2.07173 2.07077 2.09087 2.08893 2.08426 2.11874 1.97337 1.85980 1.79390 1.90915 1.78034 1.96241 1.96652 1.95215 2.07665 1.80407 1.99708 1.95784 1.89363 1.94421 1.88934 1.90556 1.87037 1.98331 1.90046 1.91131 1.91835 1.89726 1.84833 2.04181 1.91219 1.81943 1.90135 1.92831 1.85065 1.97708 1.88032 1.93503 1.89661 1.91380 1.85637 1.96900 1.93992 1.88817 1.91737 1.89280 1.85199 1.92358 1.94990 1.91579 1.88642 1.89476 1.89217 1.93067 1.95132 1.92116 1.87916 1.89876 1.88107 2.05807 2.06931 2.15533 2.05418 2.10339 2.12546 2.05360 2.10267 2.12666 2.07178 2.10011 2.11129 2.11562 2.08194 2.08562 2.11576 2.08072 2.08669 1.93787 1.94201 1.94865 1.86841 1.87973 1.88381 -0.41763 1.81868 -2.73238 -0.49606 1.57260 -2.47427 -2.86026 0.24980 -0.54066 2.56939 1.35021 -1.82292 2.72418 0.63788 -1.41688 -1.33353 2.86335 0.80859 -1.37053 2.81431 0.78964 2.67958 0.58123 -1.44344 2.69130 -1.42927 0.59741 -1.36101 0.80161 2.82829 1.50941 -0.66482 -2.63911 -0.63396 -2.80819 1.50071 -1.11031 3.02845 1.01488 0.97850 -1.16592 3.10369 3.00904 0.86462 -1.14894 -1.84493 0.33476 2.36107 0.28963 2.46932 -1.78756 2.30526 -1.79823 0.22808 -3.13914 1.04648 -1.05307 -1.05009 3.13553 1.03598 0.97230 -1.12526 3.05837 -3.12916 1.05990 -1.03023 0.97903 -1.11509 3.07796 -1.03794 -3.13206 1.06099 3.11851 -0.00456 0.01014 -3.11294 -3.12040 -0.00218 -0.01222 3.10599 0.00135 -3.13745 3.12418 -0.01462 0.00289 3.13935 -3.11498 0.02147 -0.00997 3.12883 3.13393 -0.01046 0.00778 -3.12866 -3.13614 0.01061 -1.15632 0.92290 3.02890 1.98763 -2.21633 -0.11033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.015083 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.096158e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 2 3 5 13 6 9 10 8 30 7 20 21 8 22 23 24 25 11 26 27 12 28 29 31 32 33 34 35 36 14 15 17 37 18 38 17 18 19 39 40 41 42 43 1.6366 1.6304 1.8565 1.8808 1.4899 1.4922 1.4902 1.4881 1.0377 1.5465 1.104 1.1192 1.5543 1.1092 1.1073 1.1062 1.1079 1.5402 1.1056 1.1191 1.5411 1.1196 1.1056 1.1066 1.1042 1.1059 1.1063 1.105 1.1042 1.4049 1.4018 1.41 1.0944 1.4142 1.0945 1.4225 1.4183 1.5178 1.0963 1.0958 1.1064 1.1055 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 6 6 9 1 1 8 4 4 4 7 7 20 6 6 6 8 8 22 5 5 5 7 7 24 4 4 4 11 11 26 4 4 4 12 12 28 9 9 9 31 31 32 10 10 10 34 34 35 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 41 41 42 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 13 5 13 13 9 10 10 8 30 30 7 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 17 37 37 18 38 38 18 19 19 16 39 39 16 40 40 41 42 43 42 43 43 121.3939 113.068 106.5605 102.7815 109.3866 102.0036 112.438 112.6728 111.8495 118.9839 103.3675 114.4234 112.1767 108.498 111.395 108.2511 109.179 107.164 113.6374 108.8873 109.5104 109.9133 108.7029 105.9018 116.9887 109.5595 104.2448 108.9405 110.4818 106.0354 113.2783 107.7352 110.8689 108.6666 109.6532 106.362 112.8162 111.1496 108.1848 109.8571 108.4477 106.1114 110.2117 111.722 109.767 108.0844 108.561 108.4137 110.6187 111.8028 110.0748 107.6679 108.7906 107.7777 117.919 118.5632 123.4914 117.6965 120.5133 121.7814 117.6621 120.4759 121.8482 118.7046 120.3245 120.9707 121.2155 119.287 119.4973 121.2248 119.2162 119.5584 111.04 111.2615 111.6481 107.0487 107.7105 107.9283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 1 30 30 30 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 15 15 1 1 14 14 13 13 37 37 13 13 38 38 18 18 19 19 17 17 19 19 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 8 30 8 30 8 30 14 15 14 15 14 15 7 20 21 7 20 21 11 26 27 11 26 27 12 28 29 12 28 29 7 24 25 7 24 25 8 22 23 8 22 23 8 22 23 5 24 25 5 24 25 5 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 17 37 18 38 18 38 16 39 16 39 16 40 16 40 14 39 14 39 15 40 15 40 41 42 43 41 42 -23.9471 104.1848 -156.5715 -28.4395 90.0866 -141.7814 -163.8812 14.316 -30.9776 147.2197 77.3587 -104.4441 156.0897 36.5519 -81.1773 -76.4014 164.0609 46.3316 -78.5226 161.2522 45.2469 153.5329 33.3076 -82.6977 154.2025 -81.8885 34.2328 -77.9783 45.9308 162.052 86.4842 -38.092 -151.2111 -36.3238 -160.9 85.9809 -63.6229 173.5103 58.1413 56.0592 -66.8076 177.8234 172.3996 49.5328 -65.8362 -105.6944 19.1937 135.2932 16.607 141.4951 -102.4054 132.0935 -103.0184 13.0811 -179.8566 59.9617 -60.3353 -60.1626 179.6557 59.3586 55.7112 -64.4705 175.2324 -179.2845 60.7311 -59.025 56.0969 -63.8875 176.3564 -59.4662 -179.4505 60.7934 178.6824 -0.2629 0.581 -178.3643 -178.7931 -0.1236 -0.7032 177.9663 0.0759 -179.7679 179.0069 -0.8369 0.1726 179.8795 -178.4775 1.2295 -0.5655 179.278 179.5874 -0.5691 0.4373 -179.2687 -179.7166 0.5774 -65.7488 53.3782 174.0296 114.4076 -126.4654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74090 1.22759 0.97487 1.00626 1.15319 0.39294 1.80046 1.79898 1.79974 0.20779 0.20846 0.20760 0.75816 0.73472 0.75148 0.38479 0.42183 0.30216 1.13249 0.85911 0.94911 1.03413 1.10149 1.19958 1.12116 0.35323 0.45304 0.37093 1.13252 0.85906 0.95583 1.02046 1.21707 1.07919 1.11732 0.45143 0.35306 0.38691 1.15955 0.83074 0.83856 0.78997 1.06777 1.01067 0.88930 0.27560 0.19694 0.05928 1.15931 0.83102 0.81916 0.78999 1.13449 1.00842 0.92697 0.42666 0.29551 0.21957 1.17433 0.81416 0.72790 0.65857 0.93253 0.85039 0.84541 0.19705 0.12129 0.06867 1.17431 0.81416 0.72859 0.60843 0.86489 0.90907 0.88602 0.07147 0.17726 0.14393 1.17435 0.81424 0.73188 0.63858 0.81902 0.84789 0.94983 0.05454 0.11087 0.23252 1.17436 0.81422 0.73343 0.61579 0.90040 0.91910 0.80137 0.12085 0.15685 0.07139 1.17436 0.81424 0.73429 0.60982 0.83742 0.86536 0.91816 0.11818 0.07219 0.16110 1.17420 0.81427 0.72415 0.69477 0.87491 0.92867 0.92332 0.13357 0.22804 0.22693 1.17423 0.81432 0.72815 0.66687 0.92893 0.87845 0.91266 0.23304 0.15193 0.20789 1.17420 0.81389 0.74914 0.51963 0.89269 0.87536 0.91576 -0.03623 0.18490 -0.02902 1.17437 0.81400 0.75557 0.53382 0.90425 0.79687 0.91844 -0.04271 0.18300 0.20445 1.17437 0.81393 0.75553 0.53515 0.95789 0.78375 0.88002 0.15509 0.14038 0.02634 1.17442 0.81401 0.76495 0.36285 0.91539 0.77934 0.88591 -0.16475 0.12104 -0.13740 1.17436 0.81404 0.75290 0.53936 0.93593 0.80481 0.88982 0.19677 0.18611 0.08629 1.17436 0.81403 0.75240 0.54167 0.91065 0.80993 0.91089 0.03133 0.22432 0.21966 1.17415 0.81431 0.72436 0.72564 0.90422 0.92383 0.92509 0.18382 0.21640 0.22410 0.50201 0.22915 0.51710 0.29003 0.51250 0.28235 0.51466 0.28533 0.50469 0.23626 0.51138 0.26217 0.51590 0.28997 0.51519 0.29610 0.51505 0.29621 0.51581 0.28922 0.48562 0.17723 0.51534 0.27719 0.50655 0.21640 0.51519 0.28204 0.51470 0.27490 0.51645 0.27112 0.51096 0.26029 0.50960 0.21646 0.50975 0.21481 0.51786 0.23390 0.51795 0.23295 0.50773 0.24910 0.51143 0.25654 0.51141 0.25638 -1.6254 -4.1099 -0.7421 4.4815 -102.0379 -138.5929 -117.1737 3.6805 6.3323 -3.8374 17.2303 -19.3248 2.0945 3.6805 6.3323 -3.8374 -122.9542 -70.3825 -115.0601 -7.3275 -25.9126 -44.7197 -10.5802 -27.7840 -63.6521 -5.3916 -6369.9106 -1444.8225 -1568.0993 493.6902 -141.4411 511.1503 -343.0193 -112.3332 -275.0890 -1397.9524 -1385.7560 -556.4772 -56.3321 -16.9141 178.9166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:11,12,19,9,10,7,17,18,14,15,8,6,16,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s6;s5s7;s4;s4;s9;s10;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636573 0.000000 1.630374 2.848920 0.000000 4.864531 4.051955 6.285338 0.000000 1.856486 2.916478 2.728352 4.366327 0.000000 4.079610 3.318813 5.276720 1.489856 3.592012 0.000000 3.721085 3.617994 4.746324 2.520083 2.594113 1.546520 0.000000 2.887596 3.277153 4.080910 3.106376 1.488075 2.595202 1.554286 0.000000 5.324283 4.152752 6.790977 1.492170 5.304740 2.478568 3.814542 4.252218 0.000000 6.183136 5.490179 7.537439 1.490191 5.384722 2.480312 3.166661 3.975671 2.470297 0.000000 4.637303 3.411505 6.159134 2.532861 5.043611 3.201408 4.332293 4.298222 1.540219 3.803943 0.000000 7.006011 6.431305 8.466741 2.525236 6.137772 3.809320 4.274703 4.672637 3.178477 1.541118 4.282355 0.000000 1.880832 2.823225 2.869044 5.619045 2.904555 5.280335 4.970624 3.728198 5.908268 6.943008 4.888086 7.412017 0.000000 2.825895 4.095607 3.180858 6.847216 3.522200 6.470855 5.924848 4.564997 7.248999 8.089652 6.259866 8.483247 1.404892 0.000000 2.832602 3.056031 4.077594 5.346731 3.815152 5.337986 5.354127 4.189398 5.347196 6.697861 4.110396 6.998550 1.401765 2.472259 0.000000 4.680950 5.381361 5.431755 7.543068 5.399453 7.619374 7.371790 5.967609 7.626247 8.761371 6.388563 8.802483 2.800356 2.467909 2.468021 0.000000 4.137431 5.213522 4.554663 7.708342 4.767925 7.541479 7.062239 5.624823 8.000369 8.921500 6.889385 9.114708 2.409025 1.410044 2.834914 1.422456 0.000000 4.145134 4.456849 5.216739 6.430543 4.987819 6.609142 6.598425 5.329594 6.351928 7.698450 5.044467 7.769145 2.409443 2.834728 1.414164 1.418343 2.443992 0.000000 6.198683 6.849980 6.897708 8.785968 6.848319 8.998465 8.771222 7.341641 8.795852 9.939558 7.523324 9.810761 4.318097 3.854086 3.860444 1.517774 2.550908 2.555566 0.000000 3.380741 2.335710 4.586466 2.117143 3.404763 1.104035 2.163348 2.790566 2.546549 3.403761 2.777557 4.626643 4.638600 5.904703 4.676846 7.060860 6.996051 6.011269 8.473244 0.000000 4.912547 4.062933 5.921554 2.165401 4.451255 1.119239 2.186712 3.545041 2.938839 2.666733 3.919336 4.179730 6.276215 7.457495 6.372998 8.692425 8.580520 7.670611 10.086155 1.789107 0.000000 3.691365 3.712019 4.359499 3.460192 2.644624 2.175473 1.109219 2.195583 4.626625 4.078892 5.091291 5.299544 5.229695 6.090070 5.825690 7.821456 7.347605 7.135072 9.275405 2.530341 2.438573 0.000000 4.739337 4.706458 5.723889 2.759829 3.376909 2.182140 1.107316 2.178468 4.215866 2.853488 4.979639 3.850043 5.858312 6.727815 6.206593 8.097053 7.800227 7.362275 9.434342 3.081063 2.553502 1.769060 0.000000 2.943800 3.029452 4.417198 2.653147 2.130819 2.592354 2.180779 1.106249 3.570086 3.718177 3.407466 4.228617 3.382896 4.401597 3.484213 5.386615 5.297738 4.574487 6.713858 2.644890 3.688979 3.023209 2.799133 0.000000 3.731469 4.333747 4.790374 3.702689 2.062283 3.426103 2.201857 1.107852 4.967187 4.256090 5.101224 4.694205 4.281186 4.875705 4.767063 6.197732 5.810800 5.721774 7.469381 3.816505 4.302354 2.830352 2.309298 1.768671 0.000000 6.298151 5.187355 7.811789 2.110477 6.178148 3.391214 4.620105 5.012100 1.105634 2.503771 2.164434 2.730745 6.701328 8.010677 6.008805 8.142147 8.641048 6.851268 9.192094 3.621660 3.765171 5.515817 4.824171 4.268720 5.569258 0.000000 5.704732 4.358926 7.032081 2.160752 5.820790 2.647880 4.167090 4.877103 1.119149 2.935842 2.187290 3.909402 6.518770 7.889537 6.035633 8.411052 8.729759 7.121862 9.626985 2.610803 2.708543 4.779961 4.607281 4.352927 5.685385 1.781030 0.000000 6.899930 6.020105 8.200168 2.162901 6.244244 2.944199 3.893044 4.907150 2.645144 1.119607 4.160218 2.191060 7.774509 8.982334 7.491403 9.657423 9.846766 8.526681 10.845657 3.792916 2.732641 4.641312 3.616565 4.677254 5.279506 2.557827 2.714417 0.000000 6.179992 5.704903 7.399145 2.114566 5.115419 2.532057 2.724333 3.707584 3.391793 1.105607 4.629762 2.162348 7.084317 8.127260 7.047132 9.043080 9.041819 8.097677 10.268003 3.609933 2.603082 3.539930 2.086014 3.755269 3.835899 3.584310 3.768984 1.778456 0.000000 2.326823 3.395011 2.600303 4.919594 1.037684 3.903553 2.753143 2.137310 5.929252 5.831893 5.805091 6.726739 3.675610 4.124915 4.718900 6.230799 5.447289 5.907074 7.684350 3.764050 4.560883 2.385509 3.473135 3.012189 2.588136 6.848297 6.308598 6.613357 5.414415 0.000000 5.435073 4.086613 6.891555 3.480752 6.051699 4.152772 5.385167 5.388695 2.185103 4.609356 1.106639 4.999421 5.574361 6.944703 4.645174 6.832198 7.471230 5.430735 7.859966 3.657713 4.719083 6.089288 6.032457 4.491105 6.201602 2.505060 2.498245 4.777036 5.525808 6.801410 0.000000 3.700880 2.349284 5.153403 2.822737 4.363955 2.955491 3.979242 3.890379 2.202372 4.266776 1.104210 4.981333 4.147217 5.549321 3.551940 5.973108 6.315000 4.683264 7.232289 2.200670 3.712346 4.563207 4.820531 3.121720 4.836349 3.098570 2.576463 4.662672 4.906417 5.067193 1.789573 0.000000 4.660617 3.748220 6.265111 2.796345 4.920834 3.663897 4.499128 4.136921 2.178846 3.969030 1.105888 4.104142 4.544137 5.832701 3.628297 5.698050 6.303825 4.373682 6.743507 3.379084 4.548354 5.376212 5.063634 3.096151 4.774136 2.492664 3.102748 4.541362 4.764853 5.806197 1.796318 1.792686 0.000000 7.990421 7.451076 9.400601 3.477981 6.998456 4.623825 4.991282 5.512828 4.136369 2.190863 5.338375 1.106348 8.448403 9.477889 8.077977 9.825019 10.111842 8.829333 10.802882 5.534326 4.811595 5.946760 4.373322 5.195340 5.414320 3.606550 4.720501 2.511072 2.503939 7.508292 5.999592 6.043516 5.194349 0.000000 7.299848 6.570420 8.835488 2.821195 6.670355 4.270103 4.980692 5.269030 2.931408 2.204772 3.914222 1.104989 7.550251 8.682801 6.940351 8.738142 9.212468 7.613174 9.664971 4.903680 4.673906 6.019237 4.736478 4.630149 5.402266 2.158921 3.701310 2.578345 3.098516 7.349034 4.437950 4.796121 3.705199 1.785235 0.000000 6.623233 6.280810 8.089006 2.781353 5.622696 3.973278 4.105817 4.171238 3.628591 2.182302 4.433546 1.104179 6.857630 7.816168 6.490566 8.096824 8.378931 7.173282 9.062691 4.746839 4.562533 5.183006 3.669500 3.710675 4.004626 3.334622 4.524995 3.107443 2.503365 6.275877 5.260674 5.046087 4.018617 1.797276 1.784732 0.000000 2.930800 4.433689 2.765774 7.289873 3.436706 6.727192 5.999723 4.705614 7.831327 8.483224 6.969859 8.981081 2.175484 1.094396 3.454591 3.467958 2.193494 3.928765 4.742996 6.199155 7.641652 5.988967 6.781726 4.796085 4.959867 8.655297 8.407888 9.372249 8.390081 3.782782 7.714402 6.187643 6.627896 9.931688 9.290851 8.311940 0.000000 2.942755 2.568140 4.367758 4.587200 3.951476 4.667814 4.973072 4.050513 4.390562 5.989154 3.071947 6.352338 2.172387 3.454874 1.094539 3.467931 3.928950 2.198043 4.751781 3.952908 5.664022 5.511009 5.848581 3.214102 4.776252 5.064577 5.036393 6.689594 6.455013 4.854334 3.563821 2.521874 2.704370 7.453125 6.209950 5.987164 4.343126 0.000000 4.994285 6.195230 5.160473 8.700465 5.498403 8.496652 7.901375 6.437411 9.057764 9.869291 7.975646 10.032952 3.405427 2.168536 3.931207 2.181970 1.096316 3.438042 2.751718 7.983764 9.525465 8.129366 8.593513 6.210956 6.511919 9.691949 9.794109 10.822515 9.927275 6.072168 8.566031 7.398418 7.372283 10.998544 10.171142 9.244716 2.522913 5.025149 0.000000 5.003482 5.034437 6.173252 6.598925 5.832971 6.978625 7.150761 5.972077 6.320523 7.824865 4.943947 7.761467 3.404402 3.930509 2.171041 2.178510 3.438637 1.095801 2.762017 6.397855 8.025101 7.783107 7.874483 5.085299 6.368475 6.678843 7.111485 8.600260 8.351258 6.791601 5.152389 4.775419 4.206074 8.817436 7.455450 7.218337 5.024475 2.526808 4.345691 0.000000 6.675381 7.450675 7.385586 9.056391 7.048588 9.323276 8.966415 7.476884 9.195095 10.100763 8.030077 9.858553 4.822581 4.230604 4.479762 2.175679 2.909652 3.252475 1.106413 8.911102 10.431490 9.508337 9.525336 6.896563 7.440109 9.534598 10.096360 11.065555 10.367897 7.881072 8.450674 7.807429 7.165897 10.792997 9.767141 9.023145 5.021970 5.389062 2.882189 3.475684 0.000000 6.674632 7.388285 7.152115 9.677778 7.466003 9.786039 9.538674 8.115832 9.668749 10.882579 8.352212 10.828834 4.830733 4.180577 4.535160 2.177730 2.830666 3.323283 1.105453 9.192062 10.852180 9.953838 10.253244 7.556651 8.280555 10.121168 10.442671 11.772798 11.190061 8.223230 8.648718 7.972299 7.646217 11.834494 10.693831 10.095547 4.938541 5.459329 2.730418 3.586385 1.778582 0.000000 6.690221 7.105143 7.539097 8.809089 7.403264 9.164032 9.102160 7.740721 8.657877 9.950021 7.330726 9.735659 4.838653 4.646243 4.075185 2.180640 3.470859 2.663800 1.102931 8.629963 10.244731 9.686223 9.759682 6.987006 7.917643 8.958309 9.493679 10.807233 10.387808 8.300330 7.536692 7.157595 6.524068 10.731217 9.468149 9.042613 5.621224 4.779568 3.820176 2.409796 1.784111 1.785808 0.000000 0.4772970 0.1792387 0.1526378 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= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 68366 LenC2= 12090 LenP2D= 37198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.19D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1203.81135354213 -1204.04804280954 -0.236689267410 -1204.27577935648 -0.227736546944 -1202.88893893674 1.386840419738 -1204.35707487704 -1.468135940302 -1204.47942568455 -0.122350807505 -1204.49486106580 -0.015435381253 -1204.49657157130 -0.001710505493 -1204.49674648087 -0.000174909580 -1204.49675156909 -0.000005088219 -1204.49649914981 0.000252419287 -1204.49650086571 -0.000001715906 -1204.49650071771 0.000000148008 -1204.49650218622 -0.000001468512 -1204.49650223220 -0.000000045982 -1204.49650223540 -0.000000003199 -1204.49650223561 -0.000000000213 -1204.49650223560 0.000000000011 -1204.49650223562 -0.000000000018 -1204.49650224 19 1.201013308490e+03 -6.198987640486e+03 2.105763808055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. -6.39485675e-01 -1.61696814e+00 -2.91961255e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029494704 -0.101359883 0.028377808 0.120730423 0.035743225 -0.119658457 -0.061022813 0.127982516 0.108768224 0.013525667 0.010100386 0.000409215 0.020817929 -0.038386842 0.020986394 -0.008475984 0.004432096 -0.007326422 0.006262371 -0.000160792 -0.000075991 -0.007533969 -0.010140435 -0.000405798 -0.003933278 -0.010734514 0.000926692 -0.011051643 -0.003350394 0.003587851 -0.003045004 0.008614337 0.003668018 0.000091014 -0.002886403 0.000138178 -0.045723905 -0.025298121 -0.030758829 -0.001779292 0.007057277 0.017097460 0.017982675 -0.001012834 -0.005996317 -0.004496905 -0.002026055 -0.004492720 0.000552374 0.000783356 0.000159191 -0.001454070 -0.000007556 -0.000001123 -0.010614650 -0.005319978 -0.006573606 0.008179052 -0.009356747 0.008074523 0.006363742 -0.000236772 -0.000154134 -0.002508487 0.001018002 0.001689202 0.000021203 0.000793955 -0.000940604 0.001980895 0.001855681 0.006021817 -0.001826467 0.004450683 -0.002235577 -0.001490439 0.003437135 0.003178257 0.002818651 0.002897789 0.002029972 0.002157065 0.004067146 -0.001252444 -0.000342985 0.001012595 -0.004878216 -0.007103242 0.008473684 -0.003620951 0.001057454 0.002763788 -0.008316622 0.001098317 -0.001178887 -0.004231437 -0.002342419 -0.007454206 -0.000717765 0.006658387 -0.004343787 0.001739529 0.002177888 0.000089693 -0.005390723 -0.003825236 -0.000457684 0.002584567 0.001613801 0.000865019 -0.000125939 -0.000369617 0.001434686 0.000888416 -0.004434752 0.000330809 0.001569531 0.000356961 -0.001755266 -0.004390496 -0.000930225 -0.004085438 0.000648789 -0.002491864 0.001611623 0.002204017 0.001846081 -0.000262884 -0.003203477 0.127982516 0.025362146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.56748312661 -1204.56752920147 -0.000046074857 -1204.56765696950 -0.000127768031 -1204.56765830348 -0.000001333981 -1204.56765719067 0.000001112814 -1204.56765874912 -0.000001558454 -1204.56765886484 -0.000000115721 -1204.56765886893 -0.000000004089 -1204.56765886963 -0.000000000695 -1204.56765886970 -0.000000000079 -1204.56765886974 -0.000000000039 -1204.56765887 11 1.199384885845e+03 -6.100151086872e+03 2.057649397251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.297006 -18.761105 -18.758981 -14.029404 -13.979774 -9.957088 -9.939821 -9.933908 -9.933664 -9.933111 -9.926254 -9.926195 -9.913811 -9.909638 -9.907415 -9.906669 -9.897831 -9.879796 -9.869938 -7.887863 -5.907669 -5.906222 -5.904950 -0.970018 -0.874769 -0.830041 -0.823562 -0.806485 -0.731971 -0.700176 -0.698933 -0.678765 -0.663705 -0.643441 -0.613510 -0.590203 -0.573676 -0.552608 -0.545559 -0.537283 -0.494610 -0.486910 -0.456084 -0.442141 -0.433358 -0.426140 -0.421817 -0.412315 -0.408066 -0.401685 -0.398760 -0.389728 -0.387793 -0.384328 -0.375059 -0.356319 -0.353031 -0.347674 -0.338916 -0.335334 -0.330818 -0.322532 -0.320220 -0.314056 -0.311559 -0.301390 -0.297682 -0.280646 -0.277990 -0.258264 -0.249142 -0.247500 -0.243171 -0.236119 -0.232722 -0.210915 -0.155916 -0.081896 -0.072934 -0.059785 -0.012964 0.001749 0.014710 0.068751 0.071675 0.076023 0.088380 0.091594 0.096217 0.100820 0.105427 0.107796 0.109562 0.121705 0.126505 0.128351 0.136793 0.140476 0.141342 0.145034 0.154718 0.160322 0.165678 0.167640 0.170885 0.174417 0.179615 0.186201 0.189623 0.193671 0.196400 0.202636 0.211986 0.216358 0.222784 0.227850 0.232162 0.235796 0.240412 0.248414 0.257192 0.259878 0.272176 0.282144 0.289790 0.293288 0.300789 0.308600 0.318139 0.323882 0.326621 0.329627 0.337618 0.338173 0.343413 0.353740 0.356165 0.365498 0.370667 0.380459 0.384285 0.386999 0.389686 0.395491 0.403049 0.410541 0.411975 0.420548 0.423503 0.442582 0.450310 0.460195 0.463163 0.472489 0.482818 0.488932 0.491731 0.512361 0.521474 0.527519 0.544431 0.576730 0.590997 0.603733 0.607732 0.615527 0.636955 0.646251 0.675076 0.691596 0.709157 0.721311 0.743953 0.760022 0.787510 0.804585 0.812370 0.835236 0.840275 0.844311 0.872262 0.879907 0.891207 0.898570 0.918340 0.925849 0.929768 0.951016 0.963328 0.969945 0.990392 0.995699 1.002690 1.011727 1.014902 1.030524 1.052695 1.055218 1.071895 1.073626 1.084533 1.093717 1.109224 1.115236 1.122965 1.158623 1.166140 1.180519 1.196168 1.218009 1.233482 1.255240 1.271757 1.301944 1.326487 1.377437 1.381592 1.392496 1.428049 1.455159 1.485212 1.534720 1.585559 5.074792 5.084797 5.149664 7.402502 22.274639 22.494882 22.514463 22.525669 22.556256 22.567632 22.597628 22.612213 22.639202 22.651486 22.662926 22.677885 22.688783 22.768847 31.439387 31.551005 41.440805 41.454249 191.644591 121.098234 29.118791 29.119045 22.047691 22.049925 15.953244 15.956761 15.958876 15.954530 15.954243 15.954745 15.955208 15.959168 15.959150 15.955948 15.958168 15.957423 15.957153 15.956548 18.407601 17.469978 17.475702 17.477140 2.551187 2.839176 1.838768 1.835340 1.522865 1.679469 1.617347 1.536123 1.392498 1.866896 1.489322 1.913747 1.713160 1.463412 1.377791 1.402157 1.534972 1.362310 1.421241 1.882144 1.405380 1.283902 1.501673 1.168693 1.211379 1.389282 1.302034 1.181018 1.007337 1.843955 1.136580 1.326492 1.193032 1.242189 1.155110 1.069760 1.505470 1.139719 1.288096 1.276885 1.217381 1.222630 1.198387 1.146162 1.323624 1.303753 1.995981 1.254359 1.712555 1.667527 2.205374 2.307165 1.935140 1.679225 2.988932 2.084519 1.393378 2.625258 2.756673 2.831659 1.216979 1.167970 1.575078 1.069353 1.099916 1.145763 1.195216 1.148111 1.353709 1.382772 1.162046 1.281757 1.190783 1.474438 1.163453 1.351274 1.270364 1.245713 1.297708 1.009145 0.951572 1.375265 1.247210 0.948719 1.040592 1.078667 1.161404 1.125316 1.304417 1.356860 1.175905 1.084314 1.331328 1.419576 1.465621 1.467403 1.415203 1.343289 1.316239 1.282734 1.461453 1.574216 1.380996 1.438157 1.426771 1.617813 1.795036 1.560702 1.759199 1.425722 1.868068 1.747401 1.911465 1.981863 1.902020 1.867529 1.901859 1.632007 1.999988 2.074293 2.413019 2.199759 2.113136 1.966761 1.988713 1.762380 2.171082 1.976453 2.095710 1.922373 2.091995 2.338478 1.988879 1.802044 2.188288 2.214386 1.963668 2.404674 2.108654 2.267558 3.039459 2.718772 2.593058 2.218809 1.993498 2.316981 2.449939 2.503134 2.407321 2.537580 2.232780 2.476037 2.458488 2.617444 2.595735 2.700072 2.568696 2.758221 3.058906 2.808314 2.961226 2.883738 2.950856 2.923053 3.012785 3.011699 2.929734 2.936801 3.029236 2.956434 2.998990 2.935360 2.919505 2.650329 2.708979 2.675188 2.633505 2.753241 2.690025 2.744171 2.724153 2.615213 2.706257 2.672611 2.847685 2.861687 2.764303 2.866006 2.597398 2.980836 2.845153 2.992156 2.856537 2.772052 2.899926 3.698599 3.004203 4.101263 4.062028 4.586788 13.875384 13.820601 13.870870 29.749919 57.408086 57.407499 57.411623 57.407418 57.407772 57.410562 57.402219 57.397748 57.383902 57.383940 57.380432 57.380551 57.395726 57.384183 80.073338 80.072092 105.854474 105.853106 495.412417 1.199384885845D+03 PT44777.800S 2017-11-10T03:05:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.128107 -0.574272 -0.572855 -0.118382 -0.611118 -0.390324 -0.378134 -0.373724 -0.307762 -0.305121 -0.722845 -0.696485 -0.060328 -0.242078 -0.222459 0.484237 -0.380376 -0.389225 -0.815935 0.268833 0.192874 0.205154 0.200008 0.259047 0.226442 0.194133 0.188719 0.188741 0.194971 0.337148 0.207468 0.277047 0.202768 0.210397 0.212438 0.228758 0.273939 0.275436 0.248239 0.249104 0.243174 0.232028 0.232212 0.00000 -9.95709 -9.93982 -9.93391 -9.93366 -9.93311 -9.92625 -9.92619 -9.91381 -9.90964 -9.90742 -9.90667 -9.89783 -9.87980 -9.86994 -7.88786 -5.90767 -5.90622 -5.90495 -0.97002 -0.87477 -0.83004 -0.82356 -0.80649 -0.73197 -0.70018 -0.69893 -0.67877 -0.66370 -0.64344 -0.61351 -0.59020 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226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74106 1.22734 0.97824 1.00459 1.14489 0.59120 1.79754 1.79623 1.79650 0.20899 0.20943 0.20868 0.70718 0.68695 0.69910 0.44624 0.45363 0.35464 1.13283 0.85895 0.97460 1.02043 1.05742 1.18259 1.02907 0.41014 0.48710 0.39750 1.13287 0.85889 0.97962 1.01482 1.16390 1.05475 1.04206 0.47438 0.40606 0.41595 1.15943 0.83088 0.82983 0.76778 1.11707 0.98681 0.89407 0.31999 0.15722 0.05232 1.15972 0.83058 0.85662 0.83303 1.11319 0.93369 0.88816 0.40811 0.26776 0.21418 1.17434 0.81419 0.72982 0.65200 0.93020 0.85638 0.84217 0.19290 0.13005 0.06701 1.17432 0.81418 0.72771 0.61721 0.85812 0.90937 0.88488 0.07870 0.18847 0.14111 1.17435 0.81425 0.73503 0.63744 0.81751 0.84933 0.95617 0.07183 0.11172 0.22081 1.17436 0.81424 0.73407 0.61644 0.89665 0.92068 0.80171 0.13338 0.15753 0.06624 1.17436 0.81426 0.73385 0.61413 0.84603 0.84953 0.92510 0.13256 0.05459 0.17128 1.17424 0.81430 0.72433 0.69738 0.87390 0.92536 0.91035 0.14061 0.22807 0.21380 1.17426 0.81434 0.72738 0.67508 0.92029 0.87071 0.91153 0.22132 0.14355 0.21468 1.17445 0.81390 0.75122 0.57426 0.84127 0.83383 0.89878 -0.00363 0.19208 -0.05562 1.17439 0.81405 0.75666 0.53744 0.88455 0.78621 0.94171 -0.02381 0.17216 0.19849 1.17439 0.81399 0.75636 0.54536 0.94110 0.78066 0.89143 0.16606 0.16534 0.00497 1.17446 0.81405 0.76283 0.38621 0.89385 0.77053 0.89509 -0.11363 0.13756 -0.17487 1.17439 0.81406 0.75277 0.55407 0.91738 0.79389 0.89938 0.19121 0.19886 0.04144 1.17440 0.81405 0.75360 0.55127 0.89101 0.79537 0.92195 0.05834 0.22538 0.21587 1.17419 0.81433 0.72335 0.73401 0.89977 0.91650 0.91829 0.18589 0.20892 0.22480 0.51087 0.22484 0.51319 0.29726 0.51094 0.28134 0.51499 0.28227 0.50549 0.22669 0.51075 0.24916 0.51855 0.28438 0.51291 0.29513 0.51271 0.29790 0.51901 0.28164 0.48978 0.19562 0.50982 0.28795 0.50800 0.22655 0.50996 0.28491 0.50964 0.28548 0.51225 0.27775 0.50949 0.26873 0.50798 0.21242 0.50695 0.20417 0.51420 0.24380 0.51479 0.24100 0.50635 0.25559 0.50715 0.25675 0.51074 0.26054 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.947585 -0.550611 -0.543302 -0.115407 -0.505037 -0.389059 -0.394054 -0.388431 -0.315301 -0.315698 -0.702342 -0.673159 -0.020543 -0.241843 -0.239647 0.453925 -0.337461 -0.401236 -0.800044 0.264295 0.189550 0.207719 0.202746 0.267824 0.240093 0.197069 0.191954 0.189389 0.199355 0.314604 0.202233 0.265456 0.205132 0.204886 0.210008 0.221781 0.279593 0.288884 0.242000 0.244213 0.238061 0.236101 0.228718 0.00000 -3.53318143e-01 -1.85981666e+00 -4.38141213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8980 -4.7272 -1.1136 4.9389 -101.2078 -140.9290 -118.1707 4.7770 8.3650 -5.0322 18.8947 -20.8265 1.9318 4.7770 8.3650 -5.0322 -116.3375 -89.3145 -132.9530 -0.4772 -41.4547 -47.7273 -3.3936 -32.2579 -68.3612 1.0907 -6334.6812 -1629.5983 -1775.8057 488.1151 -150.3431 472.1956 -390.6687 -101.0459 -313.4332 -1419.5991 -1401.9297 -622.2343 -82.5865 -9.9460 181.2622 0 -1204.5676589 6.082E-9 4.106E-6 14.0477523,-15.4839864,1.4362341,3.5515554,6.2191728,-3.741335 C01 [X(C14H24N2O2S1)] -0.3533181 -1.8598167 -0.4381412 @ 0.000002005 0.000002667 0.000008147 -0.000006035 -0.000002166 0.000001763 0.000001801 0.000000644 -0.000005826 -0.000001894 0.000002843 0.000005104 0.000011579 0.000008268 0.000004099 0.000007764 -0.000000394 -0.000001703 -0.000004595 0.000005667 0.000006750 -0.000003848 -0.000006822 -0.000001125 -0.000002700 0.000003953 -0.000004828 0.000003522 -0.000007077 0.000004475 0.000006688 -0.000003888 -0.000005087 0.000002981 0.000000337 0.000000029 -0.000005034 0.000004755 0.000002738 0.000012301 0.000006592 0.000006666 -0.000001569 -0.000007761 -0.000004772 -0.000012543 -0.000008727 0.000007132 -0.000001898 -0.000004870 -0.000005128 0.000008474 0.000002503 -0.000005929 0.000000018 -0.000002982 0.000008101 0.000000353 -0.000000775 -0.000006132 0.000000642 0.000001526 -0.000003639 0.000000239 0.000002263 0.000001528 0.000001033 0.000004965 -0.000002568 0.000002036 -0.000000408 0.000000801 -0.000000926 0.000002334 -0.000003446 -0.000000150 -0.000000986 0.000002547 -0.000004595 -0.000002620 -0.000002598 -0.000001534 0.000002574 -0.000000185 0.000000579 0.000005839 -0.000000965 -0.000004279 0.000002323 -0.000006702 -0.000001878 0.000000405 -0.000003701 -0.000001211 0.000001055 0.000000119 -0.000000643 -0.000002815 0.000001584 0.000001085 0.000001237 0.000001586 -0.000000412 -0.000000706 -0.000001287 -0.000001678 0.000000231 0.000002734 -0.000003044 0.000000985 -0.000000893 0.000000580 0.000000307 0.000000719 0.000000221 -0.000001383 0.000001280 -0.000001037 -0.000003507 -0.000000196 0.000002888 -0.000002971 0.000001213 -0.000001467 -0.000001005 0.000000914 -0.000003818 -0.000002411 -0.000003320 260.22699999999986 AuxInfo=1/0/N:11,12,19,9,10,7,17,18,14,15,8,6,16,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s6;s5s7;s4;s4;s9;s10;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000208541 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:11,12,19,9,10,7,17,18,14,15,8,6,16,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s6;s5s7;s4;s4;s9;s10;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3888.inp" -scrdir="/scratch/" chk=000208541-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 000208541 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000213 0.000055 0.105085 0.026378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.5491954264 246 564 246 77 77 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 43 43 43 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 0 260.22699999999986 AuxInfo=1/0/N:11,12,19,9,10,7,17,18,14,15,8,6,16,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s6;s5s7;s4;s4;s9;s10;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636572 0.000000 1.630374 2.848920 0.000000 4.864532 4.051956 6.285338 0.000000 1.856487 2.916477 2.728352 4.366327 0.000000 4.079610 3.318813 5.276720 1.489856 3.592012 0.000000 3.721086 3.617994 4.746324 2.520084 2.594113 1.546519 0.000000 2.887597 3.277153 4.080910 3.106376 1.488075 2.595201 1.554286 0.000000 5.324283 4.152753 6.790976 1.492170 5.304739 2.478568 3.814542 4.252217 0.000000 6.183137 5.490180 7.537439 1.490191 5.384721 2.480311 3.166661 3.975671 2.470296 0.000000 4.637303 3.411505 6.159134 2.532860 5.043610 3.201409 4.332293 4.298221 1.540218 3.803942 0.000000 7.006011 6.431305 8.466741 2.525235 6.137772 3.809320 4.274703 4.672636 3.178477 1.541117 4.282354 0.000000 1.880832 2.823224 2.869044 5.619045 2.904555 5.280335 4.970624 3.728198 5.908268 6.943007 4.888086 7.412017 0.000000 2.825895 4.095607 3.180857 6.847216 3.522200 6.470854 5.924848 4.564997 7.248999 8.089652 6.259865 8.483247 1.404892 0.000000 2.832601 3.056031 4.077593 5.346731 3.815152 5.337986 5.354128 4.189398 5.347196 6.697860 4.110396 6.998549 1.401765 2.472259 0.000000 4.680950 5.381362 5.431755 7.543068 5.399454 7.619375 7.371791 5.967609 7.626247 8.761371 6.388563 8.802483 2.800356 2.467910 2.468021 0.000000 4.137431 5.213521 4.554663 7.708342 4.767925 7.541478 7.062239 5.624823 8.000368 8.921499 6.889385 9.114707 2.409024 1.410044 2.834914 1.422457 0.000000 4.145134 4.456849 5.216739 6.430543 4.987818 6.609142 6.598425 5.329594 6.351927 7.698450 5.044467 7.769145 2.409443 2.834728 1.414164 1.418343 2.443992 0.000000 6.198682 6.849980 6.897708 8.785967 6.848319 8.998465 8.771222 7.341641 8.795851 9.939558 7.523323 9.810760 4.318098 3.854087 3.860443 1.517773 2.550908 2.555565 0.000000 3.380741 2.335710 4.586466 2.117144 3.404762 1.104035 2.163348 2.790566 2.546549 3.403761 2.777557 4.626643 4.638600 5.904703 4.676846 7.060860 6.996050 6.011269 8.473243 0.000000 4.912548 4.062933 5.921555 2.165401 4.451255 1.119238 2.186712 3.545041 2.938839 2.666733 3.919335 4.179729 6.276215 7.457495 6.372998 8.692425 8.580520 7.670611 10.086154 1.789107 0.000000 3.691366 3.712019 4.359499 3.460192 2.644623 2.175472 1.109218 2.195582 4.626625 4.078892 5.091290 5.299543 5.229694 6.090069 5.825690 7.821456 7.347604 7.135071 9.275404 2.530340 2.438573 0.000000 4.739337 4.706458 5.723888 2.759830 3.376908 2.182139 1.107315 2.178467 4.215866 2.853488 4.979638 3.850043 5.858311 6.727814 6.206592 8.097053 7.800226 7.362274 9.434341 3.081062 2.553502 1.769059 0.000000 2.943801 3.029453 4.417198 2.653147 2.130818 2.592355 2.180779 1.106248 3.570086 3.718177 3.407466 4.228617 3.382896 4.401597 3.484213 5.386615 5.297738 4.574487 6.713858 2.644890 3.688980 3.023209 2.799132 0.000000 3.731470 4.333747 4.790374 3.702689 2.062283 3.426103 2.201858 1.107852 4.967187 4.256090 5.101223 4.694205 4.281186 4.875704 4.767063 6.197733 5.810799 5.721774 7.469381 3.816504 4.302354 2.830351 2.309297 1.768671 0.000000 6.298152 5.187356 7.811790 2.110477 6.178149 3.391215 4.620105 5.012100 1.105634 2.503771 2.164434 2.730744 6.701329 8.010678 6.008805 8.142147 8.641048 6.851269 9.192094 3.621661 3.765171 5.515817 4.824171 4.268721 5.569258 0.000000 5.704732 4.358927 7.032082 2.160752 5.820790 2.647880 4.167090 4.877103 1.119148 2.935841 2.187290 3.909401 6.518770 7.889536 6.035634 8.411052 8.729758 7.121862 9.626984 2.610803 2.708542 4.779961 4.607281 4.352928 5.685384 1.781030 0.000000 6.899931 6.020105 8.200168 2.162901 6.244244 2.944199 3.893044 4.907150 2.645145 1.119607 4.160218 2.191060 7.774508 8.982334 7.491402 9.657424 9.846765 8.526681 10.845656 3.792916 2.732641 4.641311 3.616565 4.677254 5.279506 2.557827 2.714416 0.000000 6.179993 5.704903 7.399145 2.114566 5.115419 2.532057 2.724333 3.707584 3.391793 1.105607 4.629762 2.162348 7.084317 8.127260 7.047132 9.043080 9.041819 8.097677 10.268002 3.609934 2.603082 3.539930 2.086014 3.755269 3.835899 3.584310 3.768984 1.778456 0.000000 2.326823 3.395011 2.600303 4.919594 1.037684 3.903552 2.753143 2.137310 5.929251 5.831893 5.805090 6.726738 3.675610 4.124914 4.718899 6.230799 5.447289 5.907074 7.684349 3.764050 4.560883 2.385509 3.473134 3.012188 2.588136 6.848298 6.308598 6.613356 5.414415 0.000000 5.435073 4.086614 6.891555 3.480752 6.051698 4.152772 5.385167 5.388695 2.185103 4.609356 1.106640 4.999421 5.574361 6.944702 4.645174 6.832198 7.471229 5.430735 7.859965 3.657713 4.719083 6.089287 6.032456 4.491105 6.201602 2.505061 2.498245 4.777036 5.525808 6.801410 0.000000 3.700880 2.349284 5.153403 2.822737 4.363954 2.955491 3.979241 3.890378 2.202371 4.266776 1.104211 4.981332 4.147217 5.549321 3.551939 5.973108 6.314999 4.683264 7.232288 2.200670 3.712346 4.563206 4.820530 3.121720 4.836348 3.098571 2.576463 4.662672 4.906417 5.067192 1.789573 0.000000 4.660617 3.748221 6.265111 2.796345 4.920834 3.663898 4.499129 4.136921 2.178846 3.969030 1.105888 4.104143 4.544137 5.832701 3.628297 5.698050 6.303825 4.373682 6.743506 3.379084 4.548355 5.376212 5.063634 3.096151 4.774136 2.492665 3.102748 4.541362 4.764853 5.806197 1.796317 1.792686 0.000000 7.990422 7.451076 9.400601 3.477980 6.998456 4.623825 4.991283 5.512828 4.136369 2.190863 5.338374 1.106349 8.448403 9.477889 8.077977 9.825020 10.111842 8.829333 10.802882 5.534327 4.811594 5.946759 4.373323 5.195341 5.414320 3.606550 4.720501 2.511072 2.503939 7.508292 5.999592 6.043516 5.194350 0.000000 7.299849 6.570420 8.835488 2.821195 6.670355 4.270103 4.980692 5.269029 2.931408 2.204771 3.914221 1.104989 7.550251 8.682801 6.940351 8.738142 9.212468 7.613174 9.664971 4.903681 4.673906 6.019237 4.736478 4.630150 5.402266 2.158921 3.701310 2.578345 3.098516 7.349034 4.437950 4.796121 3.705200 1.785235 0.000000 6.623233 6.280811 8.089006 2.781353 5.622696 3.973278 4.105817 4.171238 3.628591 2.182302 4.433546 1.104179 6.857630 7.816168 6.490566 8.096824 8.378931 7.173282 9.062691 4.746839 4.562533 5.183005 3.669500 3.710675 4.004626 3.334622 4.524995 3.107443 2.503365 6.275877 5.260675 5.046087 4.018618 1.797276 1.784733 0.000000 2.930799 4.433689 2.765773 7.289872 3.436706 6.727192 5.999723 4.705614 7.831327 8.483223 6.969858 8.981080 2.175484 1.094395 3.454591 3.467959 2.193494 3.928764 4.742996 6.199154 7.641652 5.988966 6.781725 4.796084 4.959867 8.655298 8.407887 9.372248 8.390080 3.782781 7.714401 6.187643 6.627895 9.931688 9.290850 8.311939 0.000000 2.942755 2.568140 4.367758 4.587199 3.951476 4.667814 4.973072 4.050513 4.390562 5.989153 3.071946 6.352337 2.172388 3.454874 1.094540 3.467932 3.928950 2.198043 4.751781 3.952908 5.664021 5.511008 5.848579 3.214102 4.776251 5.064578 5.036393 6.689593 6.455012 4.854333 3.563821 2.521873 2.704370 7.453124 6.209949 5.987164 4.343126 0.000000 4.994285 6.195230 5.160472 8.700465 5.498403 8.496652 7.901375 6.437412 9.057765 9.869292 7.975646 10.032952 3.405427 2.168537 3.931207 2.181971 1.096317 3.438042 2.751719 7.983764 9.525466 8.129366 8.593512 6.210956 6.511920 9.691950 9.794109 10.822515 9.927275 6.072168 8.566031 7.398418 7.372283 10.998545 10.171143 9.244717 2.522912 5.025150 0.000000 5.003482 5.034437 6.173252 6.598925 5.832970 6.978626 7.150761 5.972077 6.320523 7.824865 4.943947 7.761467 3.404402 3.930510 2.171041 2.178509 3.438636 1.095801 2.762016 6.397855 8.025101 7.783107 7.874482 5.085299 6.368475 6.678843 7.111485 8.600260 8.351258 6.791601 5.152389 4.775419 4.206074 8.817436 7.455450 7.218338 5.024474 2.526809 4.345691 0.000000 6.675381 7.450675 7.385586 9.056391 7.048588 9.323276 8.966415 7.476884 9.195095 10.100762 8.030076 9.858553 4.822581 4.230604 4.479762 2.175678 2.909652 3.252474 1.106413 8.911101 10.431489 9.508337 9.525335 6.896562 7.440109 9.534598 10.096360 11.065554 10.367896 7.881071 8.450673 7.807428 7.165897 10.792997 9.767140 9.023145 5.021970 5.389062 2.882189 3.475683 0.000000 6.674631 7.388284 7.152114 9.677777 7.466003 9.786038 9.538674 8.115832 9.668748 10.882579 8.352212 10.828833 4.830733 4.180578 4.535159 2.177730 2.830666 3.323282 1.105453 9.192061 10.852179 9.953838 10.253243 7.556650 8.280555 10.121168 10.442670 11.772797 11.190060 8.223230 8.648718 7.972298 7.646216 11.834494 10.693831 10.095547 4.938541 5.459329 2.730418 3.586384 1.778583 0.000000 6.690220 7.105143 7.539096 8.809089 7.403264 9.164032 9.102160 7.740721 8.657877 9.950021 7.330726 9.735659 4.838653 4.646243 4.075185 2.180639 3.470859 2.663800 1.102930 8.629962 10.244731 9.686222 9.759681 6.987006 7.917643 8.958309 9.493679 10.807233 10.387808 8.300329 7.536692 7.157595 6.524067 10.731217 9.468149 9.042613 5.621223 4.779568 3.820176 2.409795 1.784111 1.785807 0.000000 C14H24N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:11,12,19,9,10,7,17,18,14,15,8,6,16,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s6;s5s7;s4;s4;s9;s10;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4772970 0.1792387 0.1526378 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= 68366 LenC2= 12090 LenP2D= 37198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.19D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1203.83944819475 -1203.98351349950 -0.144065304751 -1203.81049801730 0.173015482201 -1203.58845514482 0.222042872479 -1203.58851522486 -0.000060080034 -1203.03748360040 0.551031624461 -1204.26965535259 -1.232171752195 -1204.31335222991 -0.043696877314 -1204.52074081055 -0.207388580648 -1204.54593780363 -0.025196993078 -1204.56448965375 -0.018551850113 -1204.56726230622 -0.002772652474 -1204.56761038292 -0.000348076699 -1204.56764128356 -0.000030900640 -1204.56764297626 -0.000001692698 -1204.56764314291 -0.000000166651 -1204.56764317245 -0.000000029542 -1204.56764317568 -0.000000003227 -1204.56764317633 -0.000000000656 -1204.56764317639 -0.000000000055 -1204.56764317636 0.000000000027 -1204.56764318 21 1.199385107738e+03 -6.100151826230e+03 2.057649879889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.43D+02 7.21D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.38D+02 3.06D+00. 129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.66D-01 1.15D-01. 129 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.49D-04 1.16D-03. 66 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.24D-08 1.17D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.70D-13 7.63D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.94D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.865 -12.588 205.904 10.530 8.176 156.879 375.633 9.017 399.585 45.651 29.496 319.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5160.500S 2017-11-10T03:27:18.000+01:00 -88.29699 -18.76108 -18.75899 -14.02940 -13.97976 -9.95708 -9.93981 -9.93391 -9.93365 -9.93310 -9.92625 -9.92618 -9.91381 -9.90964 -9.90741 -9.90668 -9.89784 -9.87980 -9.86994 -7.88785 -5.90766 -5.90621 -5.90494 -0.97001 -0.87476 -0.83004 -0.82356 -0.80648 -0.73197 -0.70017 -0.69894 -0.67876 -0.66370 -0.64344 -0.61351 -0.59020 -0.57367 -0.55261 -0.54556 -0.53728 -0.49461 -0.48691 -0.45608 -0.44214 -0.43336 -0.42614 -0.42182 -0.41232 -0.40806 -0.40169 -0.39876 -0.38972 -0.38779 -0.38433 -0.37506 -0.35632 -0.35303 -0.34767 -0.33891 -0.33533 -0.33082 -0.32253 -0.32022 -0.31406 -0.31156 -0.30139 -0.29768 -0.28065 -0.27799 -0.25825 -0.24914 -0.24749 -0.24316 -0.23611 -0.23272 -0.21091 -0.15591 -0.08189 -0.07293 -0.05978 -0.01296 0.00176 0.01470 0.06875 0.07168 0.07603 0.08839 0.09159 0.09622 0.10082 0.10543 0.10780 0.10957 0.12170 0.12651 0.12835 0.13680 0.14049 0.14133 0.14504 0.15472 0.16032 0.16569 0.16766 0.17089 0.17442 0.17961 0.18621 0.18963 0.19367 0.19640 0.20264 0.21199 0.21635 0.22279 0.22786 0.23217 0.23581 0.24042 0.24842 0.25721 0.25991 0.27221 0.28214 0.28982 0.29334 0.30079 0.30863 0.31817 0.32392 0.32663 0.32968 0.33763 0.33819 0.34342 0.35374 0.35618 0.36550 0.37068 0.38048 0.38430 0.38701 0.38971 0.39550 0.40306 0.41053 0.41198 0.42054 0.42352 0.44262 0.45030 0.46019 0.46316 0.47248 0.48282 0.48895 0.49174 0.51238 0.52149 0.52751 0.54444 0.57672 0.59100 0.60374 0.60774 0.61554 0.63699 0.64633 0.67510 0.69160 0.70914 0.72130 0.74396 0.76001 0.78750 0.80458 0.81240 0.83524 0.84025 0.84430 0.87227 0.87991 0.89122 0.89857 0.91834 0.92585 0.92976 0.95100 0.96333 0.96994 0.99039 0.99570 1.00271 1.01171 1.01491 1.03051 1.05271 1.05523 1.07189 1.07363 1.08454 1.09373 1.10923 1.11524 1.12297 1.15863 1.16616 1.18052 1.19617 1.21801 1.23349 1.25525 1.27176 1.30194 1.32649 1.37745 1.38160 1.39249 1.42806 1.45517 1.48520 1.53475 1.58555 5.07480 5.08479 5.14970 7.40251 22.27465 22.49487 22.51447 22.52566 22.55626 22.56763 22.59763 22.61220 22.63921 22.65148 22.66292 22.67788 22.68879 22.76885 31.43939 31.55102 41.44082 41.45426 191.64460 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.947561 -0.550679 -0.543268 -0.115362 -0.505071 -0.389354 -0.393711 -0.388527 -0.315245 -0.315605 -0.702397 -0.673217 -0.020312 -0.242077 -0.239578 0.453909 -0.337462 -0.401272 -0.799975 0.264346 0.189582 0.207651 0.202716 0.267875 0.240094 0.197064 0.191916 0.189381 0.199321 0.314576 0.202249 0.265467 0.205144 0.204897 0.210030 0.221781 0.279633 0.288871 0.241970 0.244247 0.238043 0.236081 0.228703 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 S O O N N C C C C C C C C C C C C C C 0.947561 -0.550679 -0.543268 -0.115362 -0.190494 0.064575 0.016656 0.119442 0.073735 0.073098 -0.029537 -0.036510 -0.020312 0.037556 0.049294 0.453909 -0.095492 -0.157025 -0.097148 0.00000 -8.21513735e-02 1.45881281e+00 -1.28060950e+00 2.39864723e+02 -1.25881963e+01 2.05903548e+02 1.05295626e+01 8.17552589e+00 1.56878649e+02 -30.6564 -7.0824 0.0014 0.0016 0.0018 2.3310 7.3556 16.0037 24.7693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.5547 15.6845 24.5478 30.5699 41.7747 64.6102 76.4309 91.2080 97.3220 107.1873 122.1843 149.0485 160.5020 197.2580 224.3324 231.2393 242.4968 262.4852 274.0098 289.4648 300.8970 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