Gaussian 09 GINC-KIMIK2064 CBGUSER 000208647 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 399.3585609999999 0 1 AuxInfo=1/0/N:18,19,23,22,16,17,13,21,20,12,15,14,11,10,9,8,6,7,5,2,4,3,1/E:(1,2)(5,6)(17,18)/CRV:11.3,12.3,13.1,14.1,19.4,20.1/rA:46SS1SSP4OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;;;;;s1;s12;s8s10s12;s9s11s13;s6;s7;s16;s17;s3s8;s4s9;s3;s4;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22650.inp" -scrdir="/scratch/" chk=000208647.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 000208647 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 32 32 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 5 12 5 20 22 21 23 6 7 16 17 14 20 15 21 14 15 13 14 24 15 25 26 18 27 28 19 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.096 1.8352 1.903 1.8078 1.8018 1.8056 1.7996 1.6393 1.6493 1.4686 1.4669 1.3781 1.446 1.3755 1.4478 1.2041 1.2069 1.5213 1.513 1.1322 1.5096 1.1179 1.1174 1.5162 1.106 1.1072 1.5139 1.1072 1.1047 1.0959 1.1 1.0987 1.0955 1.1016 1.1017 1.1059 1.1047 1.1053 1.1048 1.0969 1.0988 1.1039 1.0973 1.1016 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 20 21 1 1 1 2 2 6 5 5 14 15 1 1 1 13 13 14 12 12 12 15 15 25 8 8 10 9 9 11 6 6 6 18 18 27 7 7 7 19 19 29 16 16 16 31 31 32 17 17 17 34 34 35 3 3 3 8 8 37 4 4 4 9 9 39 3 3 3 41 41 42 4 4 4 44 44 45 1 3 4 5 5 5 5 5 5 6 7 8 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 22 23 2 6 7 6 7 7 16 17 20 21 13 14 24 14 24 24 15 25 26 25 26 26 10 12 12 11 13 13 18 27 28 27 28 28 19 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 102.4754 103.6058 103.4122 118.0174 96.4617 101.5313 119.6497 117.4826 99.8125 117.3562 118.8968 117.6326 118.2432 106.9098 103.1769 112.9554 111.9463 110.3904 111.2238 110.697 111.5135 110.2477 108.8288 109.6846 105.7374 122.8316 108.0179 129.1462 122.4695 108.7419 128.7854 102.543 108.7372 109.7315 112.2816 112.0767 111.0816 103.0244 106.4687 111.6853 112.6426 112.4302 110.2477 111.486 111.0229 111.2333 108.1081 108.2831 106.5103 111.624 111.2797 112.362 107.7542 107.9895 105.5239 107.0795 109.3134 113.708 103.6045 110.8425 111.7164 105.5117 109.5314 114.1644 104.2206 111.1271 111.655 108.8718 112.9212 110.804 108.1994 108.318 107.5967 112.8926 112.3572 108.172 107.7062 107.8394 107.6602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 22 22 22 20 20 20 23 23 23 21 21 21 1 2 7 1 2 6 5 5 5 5 5 5 20 20 14 14 14 21 21 15 15 15 1 1 1 14 14 14 24 24 24 1 1 13 13 24 24 12 12 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 12 12 12 20 20 20 22 22 22 21 21 21 23 23 23 6 6 6 7 7 7 16 16 16 17 17 17 14 14 20 20 20 15 15 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 6 7 13 14 24 8 37 38 41 42 43 9 39 40 44 45 46 16 16 16 17 17 17 18 27 28 19 29 30 10 12 3 37 38 11 13 4 39 40 15 25 26 15 25 26 15 25 26 8 10 8 10 8 10 9 11 9 11 9 11 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -154.145 77.2304 -24.1987 126.5604 -115.2516 4.9431 71.9959 -176.3858 -50.7864 147.5215 27.3291 -93.4537 -76.673 171.6754 45.6381 -51.3185 70.7308 -170.5673 175.1988 47.7223 -81.8714 -105.2881 24.9923 155.9778 -176.3191 64.6268 -57.0538 154.0228 -87.2634 33.1293 0.3838 179.694 -99.3414 145.1695 25.2034 6.7658 -173.8282 107.0782 -137.5643 -17.1639 -175.0777 63.6055 -53.5332 72.6276 -48.6892 -165.8279 -51.8552 -173.172 69.6893 126.6038 -54.1436 -118.7882 60.4643 5.2294 -175.518 87.2343 -93.4086 -149.8766 29.4804 -34.6413 144.7158 178.5985 57.9931 -60.4282 -64.8629 174.5317 56.1103 60.9874 -59.6181 -178.0394 173.1627 52.7375 -65.3492 58.8468 -61.5784 -179.6651 -66.4533 173.1215 55.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 276 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 46 46 46 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= 20910 NPrTT= 99337 LenC2= 17553 LenP2D= 50240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.92D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00252 0.00320 0.00343 0.00395 0.00499 0.00553 0.00598 0.00650 0.00700 0.00788 0.00810 0.00891 0.01265 0.01419 0.01488 0.01979 0.03062 0.03768 0.04168 0.04648 0.04926 0.05496 0.05547 0.05622 0.05642 0.05714 0.05728 0.05772 0.05827 0.05898 0.06677 0.07463 0.08249 0.08672 0.08797 0.08999 0.09381 0.09553 0.09883 0.09950 0.10394 0.10535 0.10985 0.11036 0.11183 0.12053 0.12381 0.12537 0.12919 0.13284 0.13533 0.14160 0.14675 0.14855 0.15372 0.15705 0.15977 0.16003 0.16005 0.16016 0.16049 0.16075 0.16133 0.16234 0.16295 0.16602 0.17512 0.18360 0.19059 0.20700 0.20997 0.22298 0.22527 0.22589 0.23128 0.23767 0.24017 0.24756 0.24941 0.25152 0.25371 0.25504 0.25577 0.25751 0.25938 0.26174 0.26476 0.27066 0.28103 0.30133 0.30720 0.30906 0.31201 0.31341 0.31764 0.31923 0.32069 0.32892 0.32934 0.33018 0.33071 0.33120 0.33177 0.33191 0.33224 0.33278 0.33502 0.33535 0.33606 0.33712 0.33836 0.33870 0.33895 0.34073 0.34080 0.34188 0.34229 0.35988 0.36475 0.37489 0.38399 0.38737 0.42145 0.42971 0.45360 0.47901 0.51805 0.55524 0.61923 0.99618 1.02196 RFO step: Lambda=-2.18316482D-08. 1 2 0.00092061 0.00000030 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 4.32571 3.62678 3.89572 3.51200 3.57362 3.51377 3.57246 3.26733 3.30404 2.83375 2.82535 2.64354 2.82006 2.64838 2.81959 2.36001 2.36474 2.93733 2.88311 2.08320 2.87584 2.08460 2.07967 2.88115 2.08913 2.09150 2.88321 2.09102 2.09189 2.08956 2.08414 2.08517 2.09025 2.08516 2.08543 2.07642 2.08118 2.07567 2.08148 2.08100 2.07949 2.07686 2.07853 2.07670 2.08023 1.72151 1.75359 1.75380 2.03045 1.71837 1.82612 2.09570 2.03437 1.70244 2.05388 2.08198 2.03651 2.04727 1.88341 1.90539 1.85001 1.94303 1.94374 1.93484 1.90686 1.90986 1.90563 1.90887 1.91201 1.92052 2.17421 1.92033 2.18849 2.16148 1.91992 2.20102 1.84435 1.89523 1.89521 1.95680 1.95594 1.91333 1.85297 1.89511 1.89609 1.96484 1.94939 1.90310 1.91591 1.93266 1.92773 1.89541 1.89356 1.89778 1.90911 1.93301 1.94125 1.89089 1.89019 1.89821 1.97337 1.85954 1.93010 1.83546 1.90215 1.96203 1.96102 1.86162 1.93042 1.83877 1.90735 1.96329 1.84587 1.91189 1.92329 1.91934 1.92810 1.93343 1.91931 1.94108 1.84847 1.92097 1.91612 1.91666 -2.82677 1.19254 -0.55513 2.37186 -1.79716 0.28781 1.34833 -2.92722 -0.79013 2.89891 0.83116 -1.30020 -1.37401 2.90277 0.76263 -0.84543 1.28702 -2.91467 -3.07994 0.98346 -1.22822 -1.64787 0.62145 2.87553 -3.13177 1.04902 -1.03039 -2.96730 -0.85061 1.21697 0.01460 3.13810 -1.82541 2.43576 0.32855 0.08570 -3.01599 1.79845 -2.46449 -0.35118 -2.94529 1.24842 -0.85453 1.24734 -0.84214 -2.94509 -0.92171 -3.01118 1.16905 2.05859 -1.10128 -2.14712 0.97619 0.02694 -3.13293 1.67249 -1.42808 -2.52062 0.66201 -0.41433 2.76829 3.13817 1.04553 -1.05777 -1.08333 3.10721 1.00392 1.07697 -1.01567 -3.11896 -3.13777 1.06250 -1.05060 1.07412 -1.00880 -3.12189 -1.07380 3.12647 1.01337 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00004 0.00010 -0.00002 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00007 -0.00009 -0.00007 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00009 0.00005 -0.00002 -0.00001 0.00003 0.00012 -0.00007 -0.00004 0.00009 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-0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 0.00001 0.00000 0.00003 -0.00006 0.00006 -0.00006 0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00025 0.00035 0.00025 0.00017 0.00012 0.00015 0.00015 0.00013 0.00012 0.00015 0.00014 0.00006 -0.00011 -0.00011 -0.00008 0.00055 0.00049 0.00056 -0.00008 -0.00003 -0.00004 -0.00075 -0.00079 -0.00087 0.00017 0.00015 0.00016 0.00027 0.00029 0.00026 -0.00009 -0.00014 0.00004 0.00006 0.00007 0.00011 0.00011 -0.00005 -0.00004 -0.00005 0.00005 0.00005 0.00002 0.00009 0.00009 0.00006 0.00008 0.00008 0.00004 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00021 -0.00021 -0.00022 -0.00022 -0.00017 -0.00017 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 -0.00017 -0.00018 -0.00017 -0.00019 -0.00020 -0.00019 -0.00015 -0.00016 -0.00014 -0.00016 0.00007 0.00002 -0.00001 0.00006 0.00008 0.00002 0.00004 -0.00007 -0.00008 -0.00008 -0.00010 0.00000 0.00000 -0.00010 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 0.00002 -0.00007 0.00009 0.00004 0.00000 -0.00005 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00008 -0.00002 -0.00002 0.00007 0.00006 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00006 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00004 0.00003 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00012 -0.00007 0.00002 -0.00008 0.00001 0.00000 0.00005 -0.00001 -0.00005 0.00000 0.00007 -0.00006 -0.00009 0.00001 -0.00004 0.00004 0.00001 0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00011 0.00007 0.00002 -0.00042 -0.00050 -0.00048 0.00001 -0.00007 -0.00010 -0.00010 -0.00010 -0.00015 -0.00014 -0.00016 -0.00006 0.00079 0.00074 0.00078 -0.00063 -0.00061 -0.00057 0.00001 -0.00009 -0.00010 0.00081 0.00080 0.00081 -0.00013 -0.00012 -0.00014 -0.00020 -0.00018 0.00043 0.00049 0.00054 0.00008 0.00014 -0.00045 -0.00043 -0.00046 -0.00005 -0.00002 -0.00007 0.00007 0.00010 0.00005 -0.00004 -0.00002 -0.00007 -0.00026 -0.00024 -0.00034 -0.00032 -0.00022 -0.00020 0.00006 0.00013 0.00000 0.00007 0.00008 0.00014 0.00015 0.00013 0.00014 0.00016 0.00014 0.00015 0.00008 0.00006 0.00006 -0.00029 -0.00029 -0.00027 -0.00034 -0.00034 -0.00031 -0.00027 -0.00027 -0.00025 4.32555 3.62686 3.89574 3.51199 3.57368 3.51385 3.57249 3.26737 3.30397 2.83367 2.82527 2.64344 2.82006 2.64838 2.81949 2.36004 2.36476 2.93738 2.88311 2.08320 2.87587 2.08459 2.07967 2.88115 2.08914 2.09151 2.88321 2.09102 2.09190 2.08955 2.08414 2.08517 2.09025 2.08516 2.08541 2.07642 2.08119 2.07567 2.08148 2.08101 2.07948 2.07685 2.07853 2.07670 2.08023 1.72159 1.75367 1.75382 2.03038 1.71847 1.82616 2.09571 2.03433 1.70246 2.05390 2.08203 2.03651 2.04729 1.88339 1.90531 1.84998 1.94301 1.94381 1.93490 1.90684 1.90981 1.90564 1.90888 1.91199 1.92058 2.17423 1.92036 2.18844 2.16148 1.91990 2.20103 1.84439 1.89522 1.89527 1.95679 1.95589 1.91330 1.85301 1.89514 1.89609 1.96482 1.94937 1.90307 1.91587 1.93268 1.92778 1.89544 1.89355 1.89774 1.90912 1.93299 1.94124 1.89089 1.89021 1.89820 1.97349 1.85947 1.93013 1.83538 1.90216 1.96202 1.96106 1.86162 1.93037 1.83877 1.90742 1.96323 1.84578 1.91190 1.92325 1.91938 1.92811 1.93349 1.91927 1.94108 1.84850 1.92095 1.91613 1.91667 -2.82667 1.19262 -0.55511 2.37143 -1.79766 0.28733 1.34834 -2.92728 -0.79023 2.89881 0.83106 -1.30035 -1.37415 2.90261 0.76257 -0.84464 1.28776 -2.91389 -3.08057 0.98285 -1.22878 -1.64786 0.62136 2.87544 -3.13096 1.04982 -1.02959 -2.96743 -0.85074 1.21683 0.01440 3.13792 -1.82498 2.43625 0.32909 0.08578 -3.01584 1.79801 -2.46492 -0.35164 -2.94533 1.24840 -0.85461 1.24742 -0.84204 -2.94505 -0.92175 -3.01120 1.16897 2.05832 -1.10152 -2.14747 0.97587 0.02672 -3.13313 1.67255 -1.42795 -2.52061 0.66208 -0.41426 2.76843 3.13832 1.04566 -1.05763 -1.08317 3.10735 1.00406 1.07705 -1.01561 -3.11890 -3.13806 1.06220 -1.05087 1.07379 -1.00913 -3.12220 -1.07407 3.12620 1.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.004291 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.155666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 5 12 5 20 22 21 23 6 7 16 17 14 20 15 21 14 15 13 14 24 15 25 26 18 27 28 19 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.2891 1.9192 2.0615 1.8585 1.8911 1.8594 1.8905 1.729 1.7484 1.4996 1.4951 1.3989 1.4923 1.4015 1.4921 1.2489 1.2514 1.5544 1.5257 1.1024 1.5218 1.1031 1.1005 1.5246 1.1055 1.1068 1.5257 1.1065 1.107 1.1057 1.1029 1.1034 1.1061 1.1034 1.1036 1.0988 1.1013 1.0984 1.1015 1.1012 1.1004 1.099 1.0999 1.0989 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 20 21 1 1 1 2 2 6 5 5 14 15 1 1 1 13 13 14 12 12 12 15 15 25 8 8 10 9 9 11 6 6 6 18 18 27 7 7 7 19 19 29 16 16 16 31 31 32 17 17 17 34 34 35 3 3 3 8 8 37 4 4 4 9 9 39 3 3 3 41 41 42 4 4 4 44 44 45 1 3 4 5 5 5 5 5 5 6 7 8 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 22 23 2 6 7 6 7 7 16 17 20 21 13 14 24 14 24 24 15 25 26 25 26 26 10 12 12 11 13 13 18 27 28 27 28 28 19 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 98.635 100.473 100.4852 116.3363 98.4556 104.629 120.0749 116.5611 97.5425 117.6786 119.2886 116.6836 117.2998 107.9113 109.1708 105.9975 111.3272 111.3681 110.8579 109.2552 109.4269 109.1845 109.3703 109.5501 110.0376 124.573 110.0267 125.3914 123.8435 110.0033 126.1091 105.6732 108.589 108.5875 112.1162 112.0673 109.6256 106.1675 108.582 108.6379 112.5769 111.6916 109.0399 109.7733 110.7334 110.451 108.5992 108.4931 108.7345 109.3837 110.7533 111.2253 108.34 108.3 108.7593 113.0659 106.5437 110.5868 105.1641 108.9853 112.416 112.3579 106.663 110.605 105.3538 109.2834 112.4882 105.7604 109.5435 110.1962 109.9702 110.4721 110.7773 109.9681 111.2155 105.9097 110.0635 109.7855 109.8163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 22 22 22 20 20 20 23 23 23 21 21 21 1 2 7 1 2 6 5 5 5 5 5 5 20 20 14 14 14 21 21 15 15 15 1 1 1 14 14 14 24 24 24 1 1 13 13 24 24 12 12 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 12 12 12 20 20 20 22 22 22 21 21 21 23 23 23 6 6 6 7 7 7 16 16 16 17 17 17 14 14 20 20 20 15 15 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 6 7 13 14 24 8 37 38 41 42 43 9 39 40 44 45 46 16 16 16 17 17 17 18 27 28 19 29 30 10 12 3 37 38 11 13 4 39 40 15 25 26 15 25 26 15 25 26 8 10 8 10 8 10 9 11 9 11 9 11 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -161.9621 68.3277 -31.8065 135.8973 -102.9696 16.4905 77.2536 -167.7171 -45.2711 166.0952 47.6218 -74.496 -78.7252 166.3163 43.6954 -48.4395 73.7407 -166.9985 -176.4676 56.3482 -70.3716 -94.4162 35.6066 164.756 -179.4373 60.1042 -59.0371 -170.0138 -48.7365 69.7273 0.8366 179.7998 -104.5883 139.5587 18.8246 4.9101 -172.8033 103.0438 -141.2051 -20.1213 -168.7525 71.5294 -48.9612 71.4674 -48.2508 -168.7413 -52.8099 -172.5281 66.9814 117.9483 -63.0989 -123.0211 55.9317 1.5437 -179.5035 95.8263 -81.8229 -144.4206 37.9302 -23.7395 158.6113 179.8038 59.9042 -60.6056 -62.0704 178.03 57.5201 61.706 -58.1936 -178.7034 -179.7809 60.8766 -60.1948 61.5428 -57.7998 -178.8711 -61.524 179.1334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.3585609999999 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AuxInfo=1/0/N:23,22,13,21,20,12,15,14,11,10,9,8,1,4,3;18,19,16,17,6,7,5,2/E:;(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.1,10.1,13.1;8.1/rA:46S1S1SSPOOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;;;;s1;s12;s8s10s12;s9s11s13;s6;s7;s16;s17;s3s8;s4s9;s3;s4;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698211 0.000000 6.455130 9.067657 0.000000 6.599667 8.291952 5.789085 0.000000 2.289068 2.061526 7.038939 6.596140 0.000000 3.064832 3.288124 6.048992 6.812390 1.728997 0.000000 3.212232 3.245046 6.713530 5.104040 1.748424 2.615345 0.000000 3.766964 6.300681 2.802513 5.104360 4.265973 3.472746 4.139726 0.000000 4.766781 7.250292 5.866197 2.791830 5.594307 6.190493 4.591579 4.496153 0.000000 3.307938 6.699686 3.930214 6.565177 4.901659 4.487647 5.337873 2.345061 4.970727 0.000000 5.019722 8.210846 4.204648 3.946850 6.312795 6.403335 5.719841 3.618488 2.341674 3.627931 0.000000 1.919212 5.086562 4.901792 4.972511 3.200374 3.485041 3.181123 2.397167 3.255648 2.468677 3.230590 0.000000 2.816798 6.102004 5.501511 4.814270 4.430488 4.997902 4.214390 3.535985 2.395662 3.066208 2.475169 1.554370 0.000000 2.816763 5.985912 3.698291 5.537073 4.037506 3.657500 4.212724 1.398901 4.169902 1.248863 3.240199 1.525678 2.543370 0.000000 4.189212 7.229653 4.970315 3.681371 5.434422 5.809819 4.794360 3.648406 1.401463 3.709498 1.251368 2.508422 1.521827 3.099004 0.000000 4.530070 3.779253 6.608829 7.281302 2.765284 1.499556 3.204797 4.372328 7.174313 5.775421 7.486700 4.807019 6.311369 4.901026 6.943244 0.000000 4.049933 3.572390 7.889413 5.125976 2.801788 4.034592 1.495111 5.416805 4.626644 6.469879 6.273249 4.094543 4.700032 5.368691 5.194978 4.496960 0.000000 5.367747 5.163770 6.053565 7.833947 4.045154 2.410078 4.481964 4.310500 7.884697 5.785764 7.788396 5.415948 6.960916 5.068691 7.475679 1.524639 5.863619 0.000000 5.275600 4.965126 7.887868 4.252055 4.071419 4.932682 2.415276 5.774718 4.560827 7.186712 6.367511 4.841121 5.327947 5.994182 5.396970 5.125375 1.525730 6.348397 0.000000 4.999200 7.451231 1.858468 6.078317 5.488148 4.366948 5.493287 1.492311 5.734624 2.794471 4.412831 3.790934 4.802657 2.461471 4.781807 5.036383 6.829850 4.505873 7.116295 0.000000 6.150292 8.441214 5.960842 1.859407 6.748883 7.179939 5.521163 5.187180 1.492061 5.985405 2.799233 4.505334 3.789226 5.170891 2.471531 7.979194 5.492821 8.583343 5.020437 6.236384 0.000000 6.427390 9.591814 1.891080 6.188462 7.581077 6.878013 7.379838 3.461682 5.581759 3.444770 3.418386 4.857713 4.993446 3.662499 4.436891 7.749719 8.436423 7.372331 8.577110 2.882320 5.780468 0.000000 6.371808 8.359349 4.005299 1.890466 6.440398 6.189009 5.197077 3.857802 3.469159 5.584994 3.482120 4.578187 4.763851 4.616919 3.655467 6.616985 5.732876 6.824188 5.096722 4.511098 2.882818 4.691476 0.000000 2.462677 4.832940 4.947172 4.245686 2.869409 3.167495 2.329158 2.414235 3.043314 3.342536 3.510117 1.102382 2.209066 2.177294 2.715914 4.278776 3.277873 5.008881 3.849045 3.906512 4.137111 5.239569 3.950598 0.000000 3.085638 6.651996 5.658830 5.747215 5.064625 5.538895 5.133137 3.920405 3.263394 2.733230 2.708664 2.184845 1.103122 2.695257 2.155559 6.936425 5.683987 7.469899 6.404584 4.975035 4.568648 4.836415 5.550317 3.106453 0.000000 2.864285 5.759663 6.531054 4.994446 4.342829 5.268170 4.070158 4.424029 2.433918 4.036849 3.309702 2.179783 1.100516 3.478934 2.155916 6.560781 4.228689 7.413078 4.948757 5.778675 3.924021 6.079413 5.318702 2.582902 1.805530 0.000000 4.880556 4.063559 6.621741 6.572850 2.982051 2.127856 2.787001 4.475575 6.791587 6.167214 7.330843 4.884952 6.301705 5.138895 6.753113 1.105519 3.949768 2.194504 4.308027 5.253363 7.457662 7.845794 6.038446 4.137576 7.065609 6.493229 0.000000 4.929824 3.323492 7.679816 8.177033 2.973837 2.128771 3.688483 5.380924 7.970006 6.562713 8.410763 5.551675 7.021194 5.760340 7.782979 1.106775 4.783219 2.194857 5.546890 6.053691 8.845195 8.767293 7.642646 5.076119 7.618976 7.153967 1.808050 0.000000 4.514249 3.018353 8.798341 6.178933 2.936376 4.275565 2.124645 6.246188 5.694883 7.227841 7.326859 4.933243 5.605337 6.177510 6.233528 4.563204 1.106521 6.039403 2.201943 7.616858 6.579176 9.395930 6.780591 4.199580 6.521824 5.071832 4.072789 4.590479 0.000000 3.719651 3.864081 8.024036 5.112586 3.103232 4.526379 2.125707 5.538260 4.078529 6.245758 5.851567 3.801835 4.085702 5.237869 4.675531 5.261113 1.106980 6.587465 2.191293 7.013525 5.105414 8.322096 5.865181 3.182334 5.033988 3.420069 4.846730 5.563156 1.802492 0.000000 6.413977 5.803523 6.727750 8.395764 4.903867 3.388149 5.192251 5.245378 8.724319 6.846551 8.697390 6.437425 7.968800 6.109333 8.402673 2.165145 6.469980 1.105746 6.807165 5.333249 9.319227 8.192831 7.387247 5.940839 8.523682 8.395910 2.547988 2.545591 6.558750 7.300494 0.000000 5.362717 5.277690 6.315823 8.625440 4.302869 2.652962 5.096168 4.588133 8.401366 5.661241 8.127692 5.639901 7.188443 5.156704 7.846948 2.175187 6.505136 1.102881 7.165538 4.638914 9.208398 7.491172 7.563049 5.436601 7.552825 7.674066 3.107944 2.536496 6.637529 7.127490 1.793581 0.000000 5.322859 5.766847 4.998080 7.138136 4.309246 2.654944 4.491545 3.502610 7.306615 5.211870 7.021246 4.996958 6.499589 4.467201 6.841566 2.172029 5.922285 1.103427 6.260863 3.553660 7.900124 6.408318 5.955968 4.584883 7.006159 7.072006 2.528385 3.106695 6.290246 6.587486 1.792830 1.793216 0.000000 6.049057 5.537114 8.862000 4.662500 4.929521 5.950151 3.388148 6.799695 4.984463 8.100348 7.017452 5.691686 5.969594 6.937191 5.996457 6.135249 2.161378 7.404308 1.106111 8.162629 5.347809 9.467742 5.812405 4.765027 7.039063 5.437299 5.316093 6.460035 2.547193 2.534255 7.826025 8.215148 7.353717 0.000000 5.817807 5.099078 7.968330 4.678795 4.278172 4.856695 2.669734 5.955100 5.400675 7.607094 7.011434 5.406015 6.105491 6.382943 6.146734 4.722689 2.176804 5.893706 1.103418 7.176282 5.740019 8.880792 5.295838 4.353532 7.171652 5.847965 3.769673 5.117399 2.543190 3.107208 6.193748 6.801223 5.858757 1.791393 0.000000 5.224405 5.636281 7.105236 3.155803 4.390914 5.073723 2.671090 5.207736 3.670030 6.680818 5.459157 4.400261 4.754343 5.479076 4.567954 5.393610 2.182853 6.447432 1.103561 6.531223 3.981357 7.738178 4.068028 3.386397 5.855721 4.498172 4.589512 5.998074 3.118764 2.538940 6.967260 7.272951 6.171256 1.791057 1.794040 0.000000 5.430137 7.367562 2.413339 6.421603 5.486583 4.122943 5.489613 2.071765 6.410300 3.700831 5.336435 4.405424 5.595475 3.240819 5.607034 4.481891 6.890270 3.716797 7.119938 1.098797 6.854872 3.836785 4.818575 4.323609 5.875765 6.489879 4.700766 5.506571 7.591943 7.239219 4.424669 3.917676 2.694089 8.202872 7.012145 6.626167 0.000000 4.962942 7.619826 2.471070 6.966387 5.748975 4.641887 6.045331 2.123496 6.266115 2.344915 4.759842 4.009661 4.963248 2.515380 5.152580 5.456078 7.402760 4.877446 7.863459 1.101315 6.909003 2.920243 5.472284 4.387499 4.905011 5.966833 5.858875 6.377770 8.139265 7.499952 5.767498 4.760369 4.057770 8.901869 7.983498 7.328729 1.828430 0.000000 6.783391 8.889683 7.052715 2.415601 7.354891 7.967997 6.073062 6.220486 2.073788 6.911327 3.698563 5.299408 4.434188 6.119106 3.257740 8.758665 5.782455 9.472062 5.234521 7.316654 1.098396 6.806211 3.834863 4.930482 5.191623 4.331586 8.190725 9.562064 6.816134 5.297908 10.191100 10.116705 8.845804 5.335727 6.037069 4.266145 7.927440 7.969700 0.000000 6.587343 9.187899 5.509347 2.472280 7.393295 7.658155 6.290115 5.209101 2.127195 5.857604 2.352355 4.819630 4.034770 5.201408 2.538365 8.497100 6.431341 8.940965 6.016745 6.055660 1.101470 5.122734 2.908733 4.618219 4.612910 4.388989 8.045073 9.423357 7.530340 6.048895 9.696999 9.511537 8.164792 6.411951 6.677080 4.959421 6.765517 6.678724 1.828996 0.000000 7.497356 10.664935 2.433132 6.608087 8.642122 7.930036 8.352482 4.489226 6.214358 4.513210 4.007147 5.880830 5.885095 4.747813 5.153133 8.739966 9.359181 8.304071 9.391538 3.822819 6.198054 1.101217 5.100760 6.218942 5.710414 6.947768 8.787964 9.777639 10.348353 9.238517 9.065481 8.447661 7.299696 10.247137 9.686488 8.493609 4.669102 3.889867 7.179097 5.397339 0.000000 6.288130 9.534339 2.485836 7.075683 7.595943 6.842713 7.646922 3.648340 6.180933 3.054456 4.010527 4.962329 5.171802 3.618656 4.913575 7.790798 8.778213 7.349407 9.090405 2.933413 6.580911 1.100421 5.621777 5.514809 4.828306 6.269978 8.038502 8.748450 9.676147 8.638350 8.217963 7.304889 6.456468 10.010029 9.402581 8.331871 3.910645 2.551976 7.592044 5.978324 1.803148 0.000000 5.862179 9.135902 2.493809 5.451763 7.132198 6.666708 6.834363 3.274124 4.574187 3.151235 2.341140 4.185962 4.079295 3.240286 3.407405 7.645215 7.763883 7.485702 7.906673 3.193632 4.826761 1.099026 4.182672 4.593019 3.953344 5.140465 7.674225 8.646779 8.759848 7.548995 8.359942 7.667332 6.570411 8.734738 8.320129 7.037809 4.219304 3.332361 5.822951 4.173854 1.807517 1.810198 0.000000 6.846532 9.179991 3.692953 2.490750 7.209537 6.917627 6.093474 4.147490 3.681090 5.584923 3.130682 4.959635 4.937581 4.805809 3.656367 7.447268 6.654674 7.539445 6.097729 4.582995 2.947363 4.095156 1.099909 4.544016 5.560077 5.602366 6.961311 8.497532 7.726199 6.673874 8.142875 8.191888 6.604259 6.776134 6.364679 5.044484 5.046180 5.455712 3.914855 2.555112 4.323092 5.116174 3.587122 0.000000 5.393551 7.457356 3.480179 2.507018 5.482318 5.153018 4.393973 2.799718 3.290531 4.638994 3.160190 3.627768 4.060462 3.603600 3.214078 5.671814 5.139962 5.880222 4.754012 3.604146 3.200341 4.241725 1.098941 3.005148 4.846033 4.693683 5.195834 6.708673 6.170093 5.294095 6.530562 6.563738 5.026379 5.608392 4.955711 3.817386 3.927763 4.556602 4.231030 3.312079 4.861884 5.038557 3.749967 1.801891 0.000000 7.104261 8.750007 4.279216 2.434454 6.881043 6.473997 5.573780 4.387758 4.490365 6.355286 4.552735 5.399314 5.761433 5.359251 4.733293 6.658185 6.128369 6.759449 5.326987 4.856880 3.826157 5.298059 1.100810 4.670095 6.567351 6.295158 5.987594 7.687663 7.108043 6.430887 7.170153 7.586768 5.876008 6.045911 5.310496 4.371118 4.939061 5.902408 4.670421 3.888020 5.631656 6.239345 4.969485 1.800358 1.799906 0.000000 0.1993117 0.1264125 0.1042476 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 99337 LenC2= 17343 LenP2D= 49202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.69D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 298 298 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2853.70352465437 -2853.50595760761 0.197567046761 -2854.09404391883 -0.588086311222 -2853.82410227153 0.269941647305 -2854.24826542803 -0.424163156505 -2854.30796977865 -0.059704350618 -2854.31010934723 -0.002139568575 -2854.31113151874 -0.001022171513 -2854.31116277086 -0.000031252122 -2854.31116895478 -0.000006183916 -2854.31131451195 -0.000145557175 -2854.31131673334 -0.000002221389 -2854.31131566797 0.000001065366 -2854.31131714462 -0.000001476648 -2854.31131720859 -0.000000063967 -2854.31131721119 -0.000000002606 -2854.31131721177 -0.000000000577 -2854.31131721178 -0.000000000005 -2854.31131721173 0.000000000043 -2854.31131721 19 2.846981374686e+03 -1.305143779813e+04 4.199976671975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. -3.24775822e-02 -6.63849964e-01 -9.36704324e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 15 8 8 8 8 8 8 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 -0.008338792 0.011544570 0.050574917 0.072913938 -0.016318611 0.038586140 -0.014604097 0.011991537 -0.040628280 0.008805190 -0.035213782 -0.030016018 -0.024763067 0.005937467 -0.001810050 -0.001293622 0.029740367 -0.022283587 -0.008415649 -0.020316410 -0.025065116 0.020569050 -0.014780065 -0.008103606 0.015578453 -0.007074219 0.018069579 -0.019523518 0.042019498 0.052271737 -0.061929395 0.030793052 -0.002770478 -0.006229770 -0.005039157 -0.017848220 -0.007620019 -0.008784917 0.025285001 0.012876148 -0.038959109 -0.041922740 0.047536499 -0.019640181 0.014218145 -0.000766103 0.009872375 -0.009174908 -0.002389582 -0.010429475 -0.011136947 0.001122380 0.006848329 -0.005090501 -0.006548494 -0.006525314 -0.003295944 0.008866841 0.011374751 -0.005751089 -0.008472328 -0.011361749 0.003867457 -0.011592013 -0.009237462 0.031305285 -0.006472287 0.029841329 0.002475842 0.000503714 0.010833583 0.018130803 0.002929713 -0.000037921 -0.008241812 -0.004034746 0.005989089 -0.007449419 0.002946464 -0.000122292 -0.000426034 -0.000294407 -0.001773812 -0.000773127 -0.000089934 -0.003292979 0.003821676 0.001686624 0.001096357 0.000761687 0.004402772 0.000947770 -0.004602829 0.002116489 0.000335122 0.003185642 -0.002555715 -0.002857468 -0.002076094 0.002403645 -0.006834114 0.000512759 0.002469285 0.000339448 -0.001639268 0.001687838 0.000007186 0.001898509 -0.007298056 0.003334352 0.001622760 -0.001799080 -0.001647495 -0.000700577 -0.002746517 0.002499244 -0.006878871 0.001910714 0.000477962 -0.001344405 -0.002736353 0.001982609 -0.002569654 0.001375324 0.003103285 -0.001404743 0.000291854 0.002500091 -0.000351559 -0.003184909 -0.000989316 0.000214372 -0.000408137 -0.000085811 -0.001234033 0.001113653 -0.002087710 -0.002212402 0.072913938 0.016993624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2854.38150977697 -2854.38152025681 -0.000010479835 -2854.38151982405 0.000000432758 -2854.38152035541 -0.000000531358 -2854.38152036927 -0.000000013865 -2854.38152037758 -0.000000008308 -2854.38152037857 -0.000000000986 -2854.38152037855 0.000000000019 -2854.38152037863 -0.000000000075 -2854.38152038 9 2.844717010462e+03 -1.281477510222e+04 4.083257202539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.117130 -88.095595 -88.089541 -88.074265 -76.501580 -18.828680 -18.823365 -18.808089 -18.804355 -18.784853 -18.776149 -10.053100 -10.046433 -9.990969 -9.985288 -9.975583 -9.965304 -9.964992 -9.941596 -9.919885 -9.912531 -9.901773 -9.895892 -7.717011 -7.696531 -7.690460 -7.674761 -6.472144 -5.740558 -5.736257 -5.725733 -5.719990 -5.714924 -5.713953 -5.708875 -5.705540 -5.701166 -5.699430 -5.687465 -5.687177 -4.688597 -4.688342 -4.687605 -1.029083 -1.022291 -0.968860 -0.954052 -0.947699 -0.935854 -0.779129 -0.741937 -0.733200 -0.724455 -0.693185 -0.690914 -0.676807 -0.660968 -0.652466 -0.613004 -0.584747 -0.575700 -0.568149 -0.558212 -0.526184 -0.519583 -0.508408 -0.483362 -0.474934 -0.468951 -0.451879 -0.440181 -0.437477 -0.432948 -0.431970 -0.421667 -0.414996 -0.408500 -0.402869 -0.395673 -0.391120 -0.382216 -0.379192 -0.376559 -0.372084 -0.365293 -0.361877 -0.357061 -0.352044 -0.351323 -0.346792 -0.339482 -0.334992 -0.332413 -0.324602 -0.321794 -0.319014 -0.301415 -0.300622 -0.298410 -0.293606 -0.271795 -0.266164 -0.263436 -0.261143 -0.254772 -0.247373 -0.236067 -0.223816 -0.220484 -0.210548 -0.203650 -0.114378 -0.084253 -0.076455 -0.040881 -0.036537 -0.009818 -0.001746 0.005168 0.012392 0.016606 0.023068 0.031655 0.045636 0.067470 0.072737 0.077776 0.084689 0.085873 0.099895 0.102218 0.109070 0.112404 0.119806 0.124884 0.131921 0.140323 0.142229 0.148153 0.150635 0.152259 0.154773 0.157387 0.161629 0.163405 0.167749 0.172000 0.178655 0.181542 0.184020 0.184914 0.189020 0.191656 0.194525 0.200037 0.208436 0.222393 0.228274 0.240084 0.241211 0.246207 0.251427 0.253620 0.255726 0.261852 0.266417 0.275836 0.276290 0.282574 0.291790 0.294110 0.295879 0.299305 0.306860 0.313048 0.321270 0.328703 0.330041 0.345963 0.363898 0.369490 0.373141 0.386946 0.389354 0.402103 0.408063 0.414289 0.426499 0.430591 0.446873 0.452535 0.460889 0.470488 0.478738 0.483622 0.499903 0.505937 0.521052 0.531497 0.534969 0.550044 0.572477 0.585643 0.592446 0.599152 0.605006 0.610556 0.623774 0.633824 0.638317 0.642151 0.652934 0.660339 0.690544 0.698893 0.704645 0.719442 0.729241 0.754353 0.765293 0.779298 0.801440 0.808505 0.813255 0.826778 0.831308 0.845017 0.858568 0.865630 0.868501 0.883319 0.886024 0.893969 0.904912 0.925930 0.938545 0.947263 0.956811 0.968384 0.974244 0.982900 0.999523 1.026548 1.029340 1.036716 1.052749 1.063750 1.070979 1.078926 1.084713 1.088599 1.096059 1.103418 1.108527 1.111915 1.120465 1.131471 1.145464 1.174184 1.192414 1.209469 1.235968 1.241518 1.265698 1.302365 1.340491 1.390051 1.516543 1.624317 1.698685 1.701668 1.724797 1.746117 4.604848 4.658583 4.697864 5.109545 5.117856 5.127551 5.131557 5.138194 5.141104 5.146595 5.161544 5.195256 5.198012 5.203445 5.231174 6.259149 7.274695 7.331273 7.374779 7.401110 22.337210 22.443500 22.467004 22.476939 22.479832 22.489337 22.552321 22.568037 22.595096 22.611025 22.617099 22.631230 41.418519 41.479691 41.488209 41.499069 41.533984 41.548561 166.624812 191.462270 191.558376 191.607830 191.634535 121.096082 121.096324 121.096342 121.096310 106.132543 29.115599 29.115467 29.118265 29.117972 29.116436 29.116652 15.956824 15.956965 15.958398 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6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74116 1.22716 0.98007 1.00641 1.09268 0.90015 1.78738 1.81071 1.79390 0.21319 0.20932 0.21230 0.54754 0.85211 0.62847 0.35820 0.94127 0.59911 0.74115 1.22721 0.97904 1.00893 1.08502 0.92614 1.78649 1.80413 1.80216 0.21368 0.21099 0.21130 0.53524 0.75706 0.73224 0.44269 0.90337 0.85123 0.74105 1.22734 0.97763 1.00883 1.08053 0.84116 1.78836 1.81154 1.79512 0.21261 0.20916 0.21169 0.56895 0.86334 0.65381 0.31115 0.95960 0.53435 0.74106 1.22734 0.97769 1.00876 1.08094 0.84280 1.80779 1.79367 1.79349 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0.04388 0.09326 1.17447 0.81425 0.75185 0.60332 0.87938 0.93966 0.74494 0.13068 0.10941 0.05939 1.17447 0.81425 0.75181 0.60058 0.96536 0.65706 0.94087 0.17560 0.01085 0.12718 1.17423 0.81436 0.72770 0.67914 0.92412 0.87691 0.91630 0.20786 0.13756 0.19652 1.17422 0.81436 0.72675 0.68067 0.94017 0.90416 0.87552 0.22245 0.17961 0.13724 1.17445 0.81415 0.73620 0.78685 0.85955 0.76453 0.94948 0.14370 0.15143 0.20198 1.17445 0.81416 0.73647 0.78400 0.87045 0.95163 0.75246 0.17419 0.23272 0.09217 1.17427 0.81434 0.72094 0.84810 0.87766 0.97622 0.84047 0.18994 0.26547 0.15187 1.17428 0.81435 0.72438 0.82609 0.95719 0.78917 0.94403 0.24653 0.13164 0.22798 0.50033 0.13481 0.50320 0.22318 0.50551 0.23576 0.51341 0.25477 0.51251 0.25950 0.51122 0.25287 0.51440 0.26654 0.50612 0.28123 0.50788 0.25406 0.50923 0.26338 0.50605 0.28353 0.50857 0.26691 0.50494 0.23995 0.51094 0.21260 0.50307 0.20845 0.51031 0.20626 0.50297 0.21297 0.50669 0.24502 0.50631 0.22640 0.50383 0.16983 0.50585 0.22512 0.50626 0.20055 0.50617 0.24012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S S S P O O O O O O 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 0.098875 -0.218063 0.203772 0.202705 0.579682 -0.455965 -0.481636 -0.231640 -0.225056 -0.225558 -0.245292 -0.608936 -0.457292 0.403693 0.285431 -0.207355 -0.218048 -0.654687 -0.655138 -0.582312 -0.582702 -0.859266 -0.835625 0.364862 0.273614 0.258730 0.231829 0.227994 0.235904 0.219057 0.212653 0.238055 0.227391 0.210420 0.224516 0.255108 0.276468 0.288480 0.283422 0.284061 0.248291 0.267285 0.326343 0.269032 0.293189 0.253707 0.00000 -3.60509965e-01 -7.12556599e-01 -1.16413306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9163 -1.8111 -2.9589 3.5882 -179.4817 -167.1586 -180.3876 4.0989 -14.7076 -9.9886 -3.8057 8.5174 -4.7116 4.0989 -14.7076 -9.9886 -171.7038 13.2998 17.7535 -17.3461 9.7172 -47.7349 -25.7522 6.4999 13.0288 -8.1487 -8088.3884 -4382.1824 -2643.9827 90.3141 -839.8477 82.4590 -76.1066 -724.3845 -48.4209 -1933.1591 -1836.7224 -1305.7498 -23.6368 -310.2339 63.7518 0 -2854.3815204 4.444E-9 1.279E-5 -2.8294763,6.3324719,-3.5029956,3.0474113,-10.9347423,-7.4263044 C01 [X(C12H23O6P1S4)] -0.36051 -0.7125566 -1.1641331 @ 0.000019165 -0.000005676 -0.000017185 0.000006212 0.000010616 0.000019145 0.000002944 -0.000002331 -0.000016784 0.000018803 -0.000010315 -0.000017677 -0.000058259 0.000000400 0.000016960 0.000002265 0.000008994 -0.000016911 0.000009797 0.000009505 0.000025661 0.000011439 -0.000006369 0.000029671 -0.000007563 -0.000022739 -0.000018634 -0.000020470 0.000009822 0.000013961 -0.000016608 0.000007588 -0.000014439 -0.000004778 0.000002990 -0.000008584 -0.000012569 -0.000007471 0.000016162 0.000009386 -0.000004993 -0.000050499 0.000003857 -0.000004599 0.000003495 -0.000004448 0.000011517 0.000020014 0.000006130 0.000019803 -0.000009576 0.000004460 0.000003873 0.000011713 0.000006268 0.000000986 0.000012150 -0.000022366 -0.000010965 -0.000005261 0.000018812 0.000007821 0.000030693 0.000000884 0.000000160 0.000018965 0.000013635 0.000003474 -0.000016138 0.000002610 0.000001761 0.000003492 -0.000007797 0.000002436 -0.000010156 -0.000002377 -0.000001202 -0.000007459 0.000002898 0.000006140 0.000008369 0.000001026 0.000010006 0.000008700 0.000001185 0.000004322 0.000017071 0.000000096 0.000002870 0.000011651 0.000000807 0.000001870 0.000006034 -0.000008486 0.000005321 0.000005114 0.000000823 0.000008313 0.000004387 0.000010667 0.000002377 0.000005023 0.000010840 0.000006140 0.000008735 0.000013169 -0.000000548 0.000009896 -0.000004103 -0.000005564 -0.000003473 -0.000005003 0.000001072 -0.000003081 0.000004258 -0.000005501 -0.000004883 0.000002124 -0.000013436 -0.000014309 -0.000007140 -0.000014535 -0.000023107 -0.000010251 -0.000008387 -0.000019549 -0.000008860 -0.000008916 -0.000020104 0.000005884 -0.000009250 -0.000003467 0.000003605 -0.000002860 -0.000001197 0.000007031 -0.000004522 -0.000004589 399.3585609999999 AuxInfo=1/0/N:23,22,13,21,20,12,15,14,11,10,9,8,1,4,3;18,19,16,17,6,7,5,2/E:;(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.1,10.1,13.1;8.1/rA:46S1S1SSPOOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;;;;s1;s12;s8s10s12;s9s11s13;s6;s7;s16;s17;s3s8;s4s9;s3;s4;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000208647 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H23O6PS4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.3585609999999 0 1 AuxInfo=1/0/N:23,22,13,21,20,12,15,14,11,10,9,8,1,4,3;18,19,16,17,6,7,5,2/E:;(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.1,10.1,13.1;8.1/rA:46S1S1SSPOOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;;;;s1;s12;s8s10s12;s9s11s13;s6;s7;s16;s17;s3s8;s4s9;s3;s4;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8176.inp" -scrdir="/scratch/" chk=000208647-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 000208647 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 32 32 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000099 0.087276 0.025393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.099219e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3032.4193325552 316 704 316 111 111 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.3585609999999 AuxInfo=1/0/N:23,22,13,21,20,12,15,14,11,10,9,8,1,4,3;18,19,16,17,6,7,5,2/E:;(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.1,10.1,13.1;8.1/rA:46S1S1SSPOOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;;;;s1;s12;s8s10s12;s9s11s13;s6;s7;s16;s17;s3s8;s4s9;s3;s4;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698211 0.000000 6.455130 9.067657 0.000000 6.599668 8.291952 5.789085 0.000000 2.289068 2.061526 7.038938 6.596140 0.000000 3.064832 3.288124 6.048991 6.812391 1.728997 0.000000 3.212233 3.245046 6.713530 5.104040 1.748424 2.615345 0.000000 3.766964 6.300681 2.802513 5.104361 4.265973 3.472745 4.139725 0.000000 4.766781 7.250292 5.866196 2.791830 5.594307 6.190493 4.591579 4.496154 0.000000 3.307938 6.699686 3.930213 6.565177 4.901658 4.487647 5.337873 2.345061 4.970727 0.000000 5.019722 8.210847 4.204648 3.946851 6.312795 6.403335 5.719842 3.618488 2.341675 3.627931 0.000000 1.919212 5.086562 4.901791 4.972511 3.200374 3.485040 3.181123 2.397167 3.255648 2.468677 3.230590 0.000000 2.816798 6.102004 5.501511 4.814271 4.430487 4.997902 4.214390 3.535985 2.395662 3.066208 2.475169 1.554370 0.000000 2.816763 5.985912 3.698291 5.537074 4.037506 3.657500 4.212725 1.398901 4.169903 1.248862 3.240199 1.525677 2.543370 0.000000 4.189212 7.229652 4.970315 3.681372 5.434422 5.809818 4.794360 3.648406 1.401463 3.709498 1.251369 2.508422 1.521827 3.099003 0.000000 4.530071 3.779253 6.608830 7.281302 2.765284 1.499557 3.204798 4.372328 7.174314 5.775421 7.486701 4.807019 6.311370 4.901027 6.943244 0.000000 4.049933 3.572390 7.889413 5.125977 2.801788 4.034592 1.495111 5.416804 4.626644 6.469879 6.273249 4.094543 4.700033 5.368691 5.194978 4.496959 0.000000 5.367747 5.163770 6.053564 7.833947 4.045153 2.410078 4.481965 4.310500 7.884697 5.785764 7.788397 5.415948 6.960916 5.068692 7.475679 1.524639 5.863619 0.000000 5.275600 4.965126 7.887867 4.252055 4.071419 4.932682 2.415275 5.774718 4.560827 7.186712 6.367512 4.841121 5.327948 5.994183 5.396969 5.125375 1.525729 6.348397 0.000000 4.999200 7.451230 1.858468 6.078318 5.488147 4.366947 5.493287 1.492312 5.734625 2.794471 4.412832 3.790933 4.802658 2.461472 4.781807 5.036382 6.829850 4.505872 7.116295 0.000000 6.150292 8.441214 5.960841 1.859407 6.748883 7.179939 5.521163 5.187180 1.492061 5.985405 2.799234 4.505334 3.789227 5.170892 2.471532 7.979194 5.492821 8.583343 5.020438 6.236385 0.000000 6.427390 9.591814 1.891079 6.188462 7.581077 6.878013 7.379838 3.461682 5.581759 3.444770 3.418386 4.857712 4.993446 3.662499 4.436891 7.749719 8.436423 7.372331 8.577110 2.882321 5.780467 0.000000 6.371807 8.359349 4.005298 1.890466 6.440398 6.189009 5.197077 3.857802 3.469158 5.584993 3.482120 4.578186 4.763851 4.616919 3.655467 6.616985 5.732876 6.824188 5.096723 4.511098 2.882818 4.691476 0.000000 2.462677 4.832939 4.947171 4.245687 2.869408 3.167494 2.329158 2.414234 3.043315 3.342535 3.510118 1.102382 2.209067 2.177295 2.715914 4.278775 3.277873 5.008880 3.849045 3.906512 4.137112 5.239569 3.950597 0.000000 3.085638 6.651996 5.658829 5.747216 5.064625 5.538894 5.133137 3.920405 3.263394 2.733230 2.708664 2.184845 1.103122 2.695256 2.155558 6.936425 5.683988 7.469899 6.404584 4.975035 4.568649 4.836414 5.550317 3.106453 0.000000 2.864284 5.759662 6.531053 4.994447 4.342829 5.268169 4.070157 4.424029 2.433919 4.036848 3.309703 2.179783 1.100516 3.478933 2.155915 6.560781 4.228688 7.413077 4.948756 5.778675 3.924022 6.079413 5.318702 2.582901 1.805531 0.000000 4.880556 4.063559 6.621740 6.572850 2.982051 2.127856 2.787002 4.475574 6.791587 6.167214 7.330844 4.884952 6.301706 5.138896 6.753112 1.105519 3.949768 2.194504 4.308027 5.253363 7.457662 7.845793 6.038445 4.137576 7.065609 6.493228 0.000000 4.929825 3.323492 7.679816 8.177034 2.973838 2.128772 3.688484 5.380924 7.970007 6.562713 8.410764 5.551675 7.021195 5.760340 7.782979 1.106775 4.783220 2.194857 5.546890 6.053691 8.845196 8.767293 7.642646 5.076120 7.618976 7.153967 1.808051 0.000000 4.514249 3.018353 8.798341 6.178934 2.936377 4.275566 2.124645 6.246188 5.694884 7.227842 7.326860 4.933244 5.605337 6.177510 6.233528 4.563205 1.106521 6.039403 2.201943 7.616858 6.579177 9.395931 6.780591 4.199581 6.521824 5.071831 4.072790 4.590480 0.000000 3.719651 3.864081 8.024036 5.112586 3.103232 4.526379 2.125707 5.538260 4.078528 6.245757 5.851568 3.801835 4.085702 5.237869 4.675530 5.261113 1.106980 6.587465 2.191292 7.013525 5.105414 8.322096 5.865180 3.182334 5.033988 3.420068 4.846730 5.563156 1.802493 0.000000 6.413977 5.803522 6.727750 8.395764 4.903866 3.388149 5.192251 5.245378 8.724319 6.846551 8.697390 6.437424 7.968800 6.109333 8.402672 2.165144 6.469980 1.105746 6.807165 5.333249 9.319226 8.192831 7.387247 5.940838 8.523682 8.395909 2.547987 2.545590 6.558750 7.300493 0.000000 5.362717 5.277690 6.315823 8.625440 4.302868 2.652962 5.096168 4.588132 8.401366 5.661240 8.127692 5.639901 7.188443 5.156704 7.846948 2.175187 6.505136 1.102881 7.165538 4.638913 9.208398 7.491172 7.563048 5.436601 7.552824 7.674065 3.107944 2.536496 6.637530 7.127490 1.793581 0.000000 5.322859 5.766847 4.998080 7.138137 4.309246 2.654945 4.491546 3.502610 7.306615 5.211870 7.021246 4.996958 6.499590 4.467201 6.841566 2.172029 5.922285 1.103427 6.260864 3.553659 7.900124 6.408318 5.955968 4.584882 7.006159 7.072005 2.528385 3.106696 6.290247 6.587487 1.792830 1.793216 0.000000 6.049057 5.537114 8.862000 4.662500 4.929521 5.950152 3.388148 6.799695 4.984463 8.100348 7.017453 5.691686 5.969594 6.937191 5.996457 6.135249 2.161378 7.404309 1.106111 8.162630 5.347809 9.467742 5.812405 4.765027 7.039063 5.437299 5.316094 6.460036 2.547193 2.534255 7.826024 8.215148 7.353718 0.000000 5.817806 5.099078 7.968329 4.678795 4.278171 4.856695 2.669733 5.955099 5.400674 7.607093 7.011434 5.406015 6.105490 6.382943 6.146733 4.722688 2.176803 5.893706 1.103418 7.176282 5.740019 8.880791 5.295837 4.353531 7.171651 5.847964 3.769673 5.117399 2.543190 3.107207 6.193747 6.801223 5.858756 1.791393 0.000000 5.224405 5.636281 7.105236 3.155804 4.390913 5.073723 2.671089 5.207736 3.670030 6.680818 5.459158 4.400261 4.754343 5.479076 4.567955 5.393610 2.182853 6.447432 1.103561 6.531223 3.981357 7.738178 4.068028 3.386397 5.855721 4.498172 4.589512 5.998075 3.118764 2.538939 6.967260 7.272951 6.171257 1.791057 1.794039 0.000000 5.430137 7.367562 2.413340 6.421603 5.486582 4.122943 5.489613 2.071765 6.410300 3.700830 5.336435 4.405424 5.595475 3.240819 5.607034 4.481891 6.890270 3.716797 7.119938 1.098796 6.854872 3.836785 4.818575 4.323609 5.875764 6.489878 4.700766 5.506571 7.591944 7.239219 4.424669 3.917676 2.694089 8.202873 7.012145 6.626168 0.000000 4.962943 7.619827 2.471070 6.966388 5.748975 4.641887 6.045332 2.123497 6.266116 2.344916 4.759842 4.009661 4.963248 2.515381 5.152580 5.456079 7.402761 4.877446 7.863460 1.101316 6.909003 2.920243 5.472284 4.387499 4.905010 5.966833 5.858875 6.377771 8.139266 7.499952 5.767498 4.760368 4.057770 8.901870 7.983498 7.328729 1.828430 0.000000 6.783391 8.889682 7.052715 2.415601 7.354891 7.967997 6.073062 6.220486 2.073788 6.911327 3.698563 5.299408 4.434188 6.119106 3.257740 8.758665 5.782454 9.472062 5.234521 7.316655 1.098396 6.806211 3.834864 4.930482 5.191623 4.331586 8.190725 9.562065 6.816135 5.297907 10.191100 10.116705 8.845804 5.335727 6.037069 4.266145 7.927440 7.969700 0.000000 6.587344 9.187898 5.509348 2.472279 7.393295 7.658154 6.290115 5.209101 2.127194 5.857604 2.352356 4.819630 4.034770 5.201408 2.538366 8.497100 6.431341 8.940965 6.016745 6.055661 1.101469 5.122734 2.908733 4.618219 4.612910 4.388989 8.045072 9.423358 7.530340 6.048894 9.696999 9.511537 8.164792 6.411950 6.677079 4.959421 6.765517 6.678724 1.828996 0.000000 7.497356 10.664934 2.433132 6.608087 8.642121 7.930035 8.352481 4.489226 6.214358 4.513210 4.007146 5.880830 5.885095 4.747813 5.153133 8.739966 9.359181 8.304071 9.391538 3.822819 6.198054 1.101216 5.100760 6.218942 5.710414 6.947768 8.787964 9.777639 10.348354 9.238517 9.065480 8.447660 7.299696 10.247137 9.686487 8.493609 4.669101 3.889867 7.179097 5.397340 0.000000 6.288130 9.534338 2.485835 7.075684 7.595942 6.842712 7.646922 3.648340 6.180933 3.054456 4.010527 4.962329 5.171802 3.618656 4.913575 7.790798 8.778213 7.349406 9.090405 2.933414 6.580911 1.100421 5.621777 5.514809 4.828305 6.269978 8.038502 8.748450 9.676148 8.638350 8.217962 7.304888 6.456468 10.010029 9.402581 8.331871 3.910645 2.551975 7.592044 5.978325 1.803148 0.000000 5.862179 9.135902 2.493808 5.451764 7.132198 6.666707 6.834363 3.274124 4.574187 3.151235 2.341140 4.185961 4.079295 3.240286 3.407405 7.645215 7.763883 7.485701 7.906673 3.193632 4.826762 1.099026 4.182672 4.593019 3.953343 5.140465 7.674225 8.646779 8.759849 7.548995 8.359941 7.667331 6.570410 8.734738 8.320128 7.037810 4.219303 3.332361 5.822952 4.173855 1.807517 1.810197 0.000000 6.846532 9.179991 3.692953 2.490750 7.209537 6.917627 6.093474 4.147490 3.681090 5.584924 3.130682 4.959635 4.937581 4.805810 3.656367 7.447269 6.654674 7.539446 6.097729 4.582996 2.947363 4.095156 1.099909 4.544017 5.560077 5.602366 6.961311 8.497533 7.726199 6.673874 8.142875 8.191888 6.604259 6.776134 6.364679 5.044484 5.046181 5.455712 3.914855 2.555112 4.323092 5.116174 3.587122 0.000000 5.393551 7.457356 3.480179 2.507018 5.482317 5.153018 4.393973 2.799718 3.290531 4.638994 3.160190 3.627768 4.060463 3.603600 3.214078 5.671814 5.139961 5.880222 4.754013 3.604147 3.200341 4.241724 1.098940 3.005148 4.846033 4.693683 5.195833 6.708674 6.170094 5.294095 6.530562 6.563737 5.026379 5.608392 4.955711 3.817386 3.927764 4.556602 4.231030 3.312079 4.861883 5.038557 3.749966 1.801891 0.000000 7.104261 8.750006 4.279216 2.434453 6.881042 6.473997 5.573779 4.387758 4.490364 6.355285 4.552736 5.399313 5.761433 5.359252 4.733293 6.658185 6.128368 6.759450 5.326987 4.856880 3.826156 5.298059 1.100810 4.670095 6.567351 6.295158 5.987593 7.687664 7.108043 6.430887 7.170153 7.586768 5.876009 6.045910 5.310495 4.371118 4.939062 5.902409 4.670421 3.888019 5.631656 6.239345 4.969485 1.800358 1.799907 0.000000 C12H23O6PS4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.3585609999999 AuxInfo=1/0/N:23,22,13,21,20,12,15,14,11,10,9,8,1,4,3;18,19,16,17,6,7,5,2/E:;(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.1,10.1,13.1;8.1/rA:46S1S1SSPOOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;;;;s1;s12;s8s10s12;s9s11s13;s6;s7;s16;s17;s3s8;s4s9;s3;s4;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1993117 0.1264125 0.1042476 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= 20910 NPrTT= 99337 LenC2= 17343 LenP2D= 49202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.69D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2853.73857264279 -2852.94070416405 0.797868478742 -2853.86736969486 -0.926665530816 -2854.06703700923 -0.199667314363 -2854.26968338832 -0.202646379092 -2854.35898691781 -0.089303529488 -2854.37609859232 -0.017111674516 -2854.38065347934 -0.004554887021 -2854.38152405838 -0.000870579033 -2854.38156008105 -0.000036022672 -2854.38156775857 -0.000007677519 -2854.38141998534 0.000147773224 -2854.38141728127 0.000002704071 -2854.38142164611 -0.000004364838 -2854.38142264737 -0.000001001261 -2854.38142288245 -0.000000235083 -2854.38142289326 -0.000000010810 -2854.38142289490 -0.000000001641 -2854.38142289517 -0.000000000269 -2854.38142289516 0.000000000009 -2854.38142289524 -0.000000000075 -2854.38142290 21 2.844717407131e+03 -1.281477521234e+04 4.083257049757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 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= 720000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 5.71D+02 7.51D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.81D+02 4.46D+00. 138 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.85D+00 2.29D-01. 138 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.01D-03 3.08D-03. 95 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.08D-07 5.22D-05. 14 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.19D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 4.58D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 664 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.526 12.046 230.346 1.566 -1.263 228.190 568.774 51.670 382.135 10.259 19.551 455.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8731.500S Thu Nov 9 23:17:59 2017 -88.11712 -88.09567 -88.08950 -88.07424 -76.50157 -18.82870 -18.82334 -18.80809 -18.80435 -18.78486 -18.77615 -10.05311 -10.04642 -9.99100 -9.98528 -9.97557 -9.96531 -9.96499 -9.94160 -9.91989 -9.91252 -9.90177 -9.89589 -7.71700 -7.69659 -7.69043 -7.67474 -6.47214 -5.74054 -5.73624 -5.72572 -5.72005 -5.71499 -5.71392 -5.70884 -5.70561 -5.70115 -5.69939 -5.68745 -5.68716 -4.68859 -4.68833 -4.68760 -1.02910 -1.02229 -0.96886 -0.95407 -0.94769 -0.93585 -0.77913 -0.74196 -0.73319 -0.72445 -0.69318 -0.69092 -0.67680 -0.66096 -0.65248 -0.61300 -0.58474 -0.57572 -0.56815 -0.55821 -0.52618 -0.51960 -0.50840 -0.48336 -0.47495 -0.46895 -0.45188 -0.44018 -0.43748 -0.43295 -0.43197 -0.42167 -0.41499 -0.40851 -0.40287 -0.39568 -0.39112 -0.38222 -0.37920 -0.37656 -0.37208 -0.36530 -0.36188 -0.35706 -0.35204 -0.35132 -0.34679 -0.33948 -0.33499 -0.33241 -0.32461 -0.32179 -0.31901 -0.30143 -0.30062 -0.29841 -0.29360 -0.27181 -0.26615 -0.26344 -0.26113 -0.25478 -0.24737 -0.23606 -0.22380 -0.22047 -0.21061 -0.20362 -0.11437 -0.08424 -0.07646 -0.04087 -0.03651 -0.00981 -0.00176 0.00518 0.01238 0.01662 0.02308 0.03165 0.04564 0.06747 0.07273 0.07778 0.08471 0.08589 0.09990 0.10223 0.10907 0.11239 0.11981 0.12489 0.13191 0.14031 0.14225 0.14817 0.15063 0.15226 0.15478 0.15740 0.16164 0.16341 0.16775 0.17200 0.17866 0.18155 0.18402 0.18492 0.18902 0.19166 0.19453 0.20004 0.20846 0.22242 0.22829 0.24009 0.24123 0.24620 0.25142 0.25366 0.25572 0.26186 0.26643 0.27584 0.27630 0.28260 0.29179 0.29414 0.29591 0.29931 0.30687 0.31305 0.32129 0.32869 0.33005 0.34594 0.36390 0.36949 0.37316 0.38694 0.38935 0.40209 0.40806 0.41433 0.42651 0.43058 0.44684 0.45254 0.46089 0.47053 0.47875 0.48363 0.49995 0.50595 0.52104 0.53151 0.53497 0.55007 0.57249 0.58564 0.59239 0.59916 0.60496 0.61058 0.62380 0.63382 0.63833 0.64216 0.65295 0.66036 0.69054 0.69887 0.70463 0.71946 0.72925 0.75435 0.76529 0.77930 0.80145 0.80849 0.81326 0.82675 0.83132 0.84502 0.85858 0.86563 0.86849 0.88331 0.88602 0.89399 0.90491 0.92595 0.93853 0.94728 0.95684 0.96839 0.97425 0.98291 0.99951 1.02655 1.02933 1.03669 1.05275 1.06375 1.07098 1.07893 1.08471 1.08860 1.09606 1.10343 1.10852 1.11191 1.12048 1.13146 1.14547 1.17417 1.19241 1.20947 1.23597 1.24151 1.26569 1.30236 1.34048 1.39004 1.51655 1.62434 1.69868 1.70169 1.72481 1.74612 4.60484 4.65857 4.69790 5.10955 5.11788 5.12754 5.13150 5.13821 5.14107 5.14660 5.16147 5.19527 5.19803 5.20339 5.23118 6.25917 7.27471 7.33125 7.37476 7.40112 22.33721 22.44350 22.46700 22.47694 22.47980 22.48935 22.55231 22.56805 22.59509 22.61103 22.61710 22.63123 41.41852 41.47969 41.48821 41.49908 41.53397 41.54856 166.62482 191.46229 191.55835 191.60782 191.63454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S S S P O O O O O O 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 0.098749 -0.218291 0.203737 0.202520 0.580081 -0.456005 -0.481726 -0.231726 -0.225080 -0.225615 -0.245363 -0.608719 -0.457315 0.403961 0.285393 -0.207418 -0.218045 -0.654633 -0.655153 -0.582404 -0.582512 -0.859154 -0.835466 0.364800 0.273607 0.258714 0.231833 0.228014 0.235927 0.219041 0.212638 0.238034 0.227382 0.210415 0.224506 0.255160 0.276488 0.288509 0.283432 0.284011 0.248257 0.267244 0.326324 0.269005 0.293143 0.253700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S S P O O O O O O C C C C C C C C C C C C 0.098749 -0.218291 0.203737 0.202520 0.580081 -0.456005 -0.481726 -0.231726 -0.225080 -0.225615 -0.245363 -0.243919 0.075006 0.403961 0.285393 0.252430 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