Gaussian 09 GINC-KIMIK2074 CBGUSER 000275446 EM64L-G09RevD.01 25-Apr-2018 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 424.3021999999997 0 1 AuxInfo=1/0/N:26,25,23,21,20,18,19,28,31,15,16,29,27,17,22,30,12,14,13,24,9,8,11,10,6,7,4,5,2,3,1/E:(6,7)(10,11)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:47SO1O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4s5;s6s7;s1;s8;s9s13;s12;s12;;s15s17;s16s17;s13;s14;;s20;s10s22;s21s23;s17;s9s22;s22;s24;s11s29;s28s30;s8;s15;s16;s18;s19;s20;s21;s23;s25;s26;s26;s26;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23728.inp" -scrdir="/scratch/" chk=000275446.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 000275446 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 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 5 6 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 25 26 26 26 27 28 28 29 29 30 31 2 3 8 12 10 10 11 11 13 32 14 27 24 30 15 16 14 20 21 18 33 19 34 18 19 26 35 36 23 37 25 38 24 27 28 25 39 29 40 41 42 43 44 31 45 30 46 31 47 1.4457 1.4431 1.7402 1.7148 1.218 1.2192 1.2183 1.2177 1.4012 1.0384 1.4157 1.2957 1.4825 1.4818 1.4015 1.4007 1.4344 1.4165 1.4131 1.3933 1.0968 1.3936 1.0959 1.4069 1.4068 1.4903 1.0891 1.089 1.3865 1.0963 1.3864 1.0924 1.4135 1.484 1.4088 1.406 1.0918 1.4048 1.0876 1.0995 1.0995 1.1024 1.1061 1.3897 1.0964 1.3964 1.1046 1.4083 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 13 14 4 4 5 6 6 7 1 1 15 8 8 14 9 9 13 12 12 18 12 12 19 18 18 19 15 15 17 16 16 17 13 13 23 14 14 25 24 24 27 20 20 25 10 10 22 21 21 23 17 17 17 41 41 42 9 9 22 22 22 31 24 24 30 11 11 29 28 28 30 1 1 1 1 1 1 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 8 12 8 12 12 13 32 32 27 5 24 24 7 30 30 15 16 16 14 20 20 13 21 21 18 33 33 19 34 34 19 26 26 17 35 35 17 36 36 23 37 37 25 38 38 27 28 28 25 39 39 22 29 29 23 40 40 41 42 43 42 43 43 22 44 44 31 45 45 30 46 46 29 31 31 30 47 47 121.4214 102.0704 110.1194 108.3281 109.8399 103.2654 127.6458 117.4974 114.8483 123.4245 124.8367 116.8324 118.3279 125.5269 117.1585 117.3146 119.852 120.5098 119.6358 120.1858 121.1662 118.644 116.3704 124.4295 119.1991 120.3425 119.9913 119.664 120.3339 120.1102 119.5544 119.4495 120.2655 120.2819 120.1103 119.8859 120.0037 120.1251 119.8777 119.9972 120.5317 120.3211 119.0659 121.0703 119.2318 119.6978 121.8045 118.6499 119.5416 120.945 119.6116 119.4422 122.4902 116.7385 120.767 119.564 120.4668 119.967 112.6637 112.6858 110.6641 106.8245 106.8102 106.8247 117.4724 127.6069 114.9164 121.1622 118.8729 119.9615 119.1164 120.4175 120.4658 119.5616 119.4106 121.0275 119.273 121.1374 119.5895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 3 3 12 12 2 2 3 3 8 8 1 1 32 32 27 27 14 14 4 4 5 5 6 6 7 7 1 1 16 16 1 1 15 15 8 8 20 20 8 8 14 14 9 9 13 13 12 12 33 33 12 12 34 34 19 19 26 26 18 18 26 26 18 18 18 19 19 19 13 13 37 37 14 14 38 38 27 27 28 28 24 24 28 28 24 24 27 27 20 20 39 39 10 10 22 22 22 22 45 45 24 24 46 46 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 27 27 24 24 24 24 30 30 30 30 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 26 26 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 29 29 29 29 31 31 31 31 30 30 30 30 31 31 31 31 13 32 13 32 13 32 15 16 15 16 15 16 14 20 14 20 13 21 22 44 22 29 22 29 29 31 29 31 18 33 18 33 19 34 19 34 9 21 9 21 23 37 23 37 25 38 25 38 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 41 42 43 41 42 43 25 39 25 39 23 40 23 40 10 29 10 29 9 44 9 44 31 45 31 45 21 40 21 40 30 46 30 46 30 47 30 47 11 31 11 31 28 47 28 47 -164.2866 14.5879 -35.0561 143.8185 81.3947 -99.7307 -17.9476 161.4824 -154.2022 25.2278 90.4237 -90.1463 -170.6444 8.6176 10.4557 -170.2822 177.9126 -2.46 -179.8265 -0.6173 -163.3964 15.8519 17.1917 -163.56 -179.5286 0.2617 0.5545 -179.6553 -179.9693 0.5766 0.5957 -178.8584 179.9536 -0.4952 -0.6151 178.936 -3.43 176.9222 177.2895 -2.3583 -177.2686 6.0388 2.0045 -174.6881 -178.6354 1.4917 0.982 -178.8908 -0.2067 179.8888 179.2492 -0.6554 0.2456 -179.8144 -179.308 0.632 -0.1648 179.7396 179.1984 -0.8972 0.1455 -179.7944 -179.2176 0.8425 30.0157 150.9806 -89.4852 -150.6264 -29.6615 89.8727 -0.2391 -179.8314 176.4946 -3.0977 0.7984 -179.7385 -179.3293 0.1338 -1.185 179.5963 179.5474 0.3286 135.7484 -43.5608 -44.9903 135.7005 0.093 -179.2332 -179.1916 1.4821 -1.1911 179.3431 178.4019 -1.0639 -179.9931 -0.1815 -0.7309 179.0806 -0.1029 -179.9905 179.2161 -0.6715 -179.4899 0.7233 0.6986 -179.0881 179.901 -0.2096 -0.3119 179.5774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 24753 NPrTT= 127958 LenC2= 18832 LenP2D= 56144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.95D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 88 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00118 0.00268 0.00439 0.00594 0.00736 0.01022 0.01281 0.01542 0.01577 0.01619 0.01693 0.01791 0.01811 0.01866 0.01975 0.01995 0.02011 0.02038 0.02060 0.02076 0.02087 0.02096 0.02098 0.02108 0.02112 0.02120 0.02133 0.02134 0.02150 0.02169 0.02197 0.02223 0.02275 0.02597 0.02906 0.03909 0.05024 0.06888 0.07180 0.07332 0.08221 0.09584 0.10364 0.11109 0.11607 0.12039 0.13035 0.13828 0.15479 0.15743 0.15841 0.15910 0.15965 0.15976 0.15992 0.16007 0.16018 0.16022 0.16059 0.16078 0.16160 0.16266 0.16915 0.17472 0.20163 0.20960 0.21913 0.22080 0.22228 0.22491 0.23238 0.23514 0.23762 0.24415 0.24670 0.24797 0.24992 0.25028 0.25138 0.25206 0.25957 0.27010 0.27451 0.29314 0.29586 0.32494 0.32747 0.33234 0.33355 0.33501 0.33668 0.33738 0.33864 0.33948 0.34054 0.34141 0.34198 0.34511 0.34581 0.34626 0.34895 0.34935 0.35111 0.35503 0.35853 0.38567 0.40535 0.40778 0.41517 0.41969 0.42187 0.42777 0.43182 0.44059 0.44478 0.45031 0.45183 0.45211 0.45836 0.46107 0.46509 0.46835 0.47923 0.48607 0.50419 0.54416 0.56368 0.66533 0.67674 0.74595 0.88829 0.89603 0.95702 0.96239 RFO step: Lambda=-4.99782275D-08. 1 2 3 0.00157648 0.00000136 0.00000000 0.00000109 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.09950 3.07577 3.81845 3.54470 2.43570 2.44623 2.43877 2.43815 2.67060 1.98241 2.66190 2.47929 2.81407 2.80695 2.65315 2.65176 2.73399 2.68052 2.68702 2.66713 2.06811 2.66895 2.06860 2.68532 2.68352 2.86694 2.07108 2.07068 2.65866 2.06708 2.65913 2.07057 2.70477 2.79295 2.70036 2.68613 2.06909 2.66242 2.06944 2.08659 2.08459 2.09209 2.07803 2.65039 2.07108 2.65246 2.06458 2.67328 2.06525 2.13171 1.84290 1.87941 1.89344 1.89090 1.79720 1.97947 1.69528 1.87279 2.18071 2.15553 2.05852 2.06902 2.17265 2.05197 2.05856 2.06471 2.06184 2.15650 2.08897 2.10336 2.09020 1.98546 2.21725 2.08037 2.05284 2.10571 2.12426 2.05300 2.10492 2.12484 2.07168 2.10327 2.10822 2.11625 2.08073 2.08620 2.11598 2.08070 2.08649 2.09389 2.07414 2.11478 2.09554 2.10099 2.08662 2.17985 2.04196 2.05941 2.10081 2.09181 2.09042 2.13253 2.01656 2.13365 2.10260 2.09032 2.09026 1.94626 1.94895 1.93310 1.88714 1.86998 1.87500 2.06733 2.16169 2.05338 2.12497 2.06479 2.09297 2.06416 2.10651 2.11245 2.07160 2.08466 2.12692 2.07459 2.11885 2.08961 -1.92242 0.03907 0.39018 2.35166 2.39165 -1.93005 -0.39298 2.73128 -2.73068 0.39358 1.54920 -1.60973 1.73861 -1.44234 -0.11247 2.98977 -3.04053 0.08497 3.02596 -0.07213 2.91533 -0.25758 -0.24198 2.86829 -3.13639 0.00611 0.00373 -3.13696 3.13014 0.01749 0.00690 -3.10576 -3.12989 -0.01926 -0.00661 3.10401 -0.14025 3.01606 3.04040 -0.08647 -3.05256 0.05995 0.04965 -3.12102 -3.05931 0.07373 0.06540 -3.08475 0.00429 -3.13428 3.11662 -0.02195 -0.00488 3.13243 -3.11513 0.02218 -0.01511 3.12345 3.11902 -0.02560 0.01541 -3.12189 -3.11870 0.02718 0.68272 2.79615 -1.39810 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0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00008 0.00006 0.00001 -0.00009 0.00005 0.00004 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00001 -0.00004 -0.00074 -0.00054 -0.00065 -0.00045 -0.00071 -0.00051 0.00091 0.00097 0.00085 0.00091 0.00089 0.00095 0.00032 0.00021 -0.00010 -0.00021 0.00058 0.00061 0.00000 0.00020 0.00067 0.00057 0.00072 0.00062 -0.00004 -0.00008 -0.00004 -0.00008 0.00005 0.00001 -0.00002 -0.00005 -0.00004 -0.00005 0.00002 0.00002 -0.00016 -0.00019 -0.00006 -0.00009 0.00016 0.00013 0.00005 0.00002 0.00001 0.00002 0.00005 0.00005 0.00000 0.00004 0.00003 0.00007 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00007 0.00003 -0.00001 -0.00003 -0.00007 -0.00009 0.00088 0.00086 0.00089 0.00094 0.00092 0.00095 0.00002 0.00000 0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00015 -0.00009 0.00001 -0.00065 -0.00083 -0.00051 -0.00069 0.00008 0.00001 -0.00005 -0.00012 -0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00009 -0.00008 -0.00008 -0.00009 -0.00001 -0.00002 0.00005 0.00009 0.00004 0.00008 0.00004 0.00004 0.00000 0.00000 0.00010 -0.00009 -0.00091 0.00013 -0.00003 -0.00002 0.00001 -0.00003 0.00011 -0.00009 0.00009 -0.00008 0.00010 0.00001 -0.00001 -0.00005 -0.00021 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00011 0.00010 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00009 -0.00003 0.00016 0.00005 -0.00008 0.00029 0.00018 0.00019 -0.00011 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00011 0.00005 0.00006 0.00004 -0.00007 0.00003 0.00010 -0.00012 0.00003 -0.00003 -0.00011 0.00015 -0.00003 0.00009 -0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00008 0.00008 0.00000 -0.00002 -0.00001 0.00003 -0.00009 0.00004 0.00005 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 0.00007 -0.00012 -0.00012 0.00003 0.00009 -0.00009 0.00007 0.00001 -0.00002 -0.00001 0.00003 0.00006 -0.00003 -0.00002 -0.00067 -0.00027 -0.00066 -0.00025 -0.00057 -0.00017 0.00214 0.00222 0.00217 0.00225 0.00200 0.00208 -0.00032 -0.00039 -0.00077 -0.00084 0.00063 0.00073 0.00011 0.00030 -0.00027 -0.00038 -0.00021 -0.00031 -0.00011 -0.00014 -0.00008 -0.00011 0.00002 -0.00008 -0.00006 -0.00017 -0.00004 0.00001 0.00004 0.00009 0.00015 0.00006 0.00022 0.00013 -0.00002 -0.00007 -0.00009 -0.00014 -0.00019 -0.00018 -0.00009 -0.00008 0.00003 0.00006 0.00013 0.00017 0.00001 0.00001 -0.00005 -0.00004 0.00002 -0.00002 0.00007 0.00003 -0.00004 -0.00004 -0.00008 -0.00009 0.00146 0.00144 0.00146 0.00151 0.00149 0.00151 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00005 -0.00001 -0.00006 -0.00008 0.00004 -0.00016 -0.00005 -0.00082 -0.00100 -0.00073 -0.00091 0.00011 0.00006 0.00003 -0.00002 0.00006 0.00010 0.00009 0.00014 0.00007 0.00003 -0.00005 -0.00008 -0.00008 -0.00006 -0.00002 0.00000 0.00005 0.00008 0.00009 0.00012 0.00001 -0.00001 -0.00002 -0.00004 3.09960 3.07569 3.81754 3.54483 2.43567 2.44620 2.43878 2.43813 2.67071 1.98232 2.66199 2.47921 2.81417 2.80696 2.65314 2.65171 2.73378 2.68049 2.68699 2.66711 2.06812 2.66895 2.06860 2.68530 2.68353 2.86693 2.07108 2.07067 2.65867 2.06708 2.65916 2.07056 2.70465 2.79305 2.70036 2.68606 2.06909 2.66241 2.06943 2.08659 2.08458 2.09208 2.07806 2.65040 2.07111 2.65247 2.06458 2.67326 2.06526 2.13169 1.84281 1.87938 1.89360 1.89094 1.79712 1.97975 1.69547 1.87298 2.18059 2.15557 2.05854 2.06896 2.17265 2.05197 2.05856 2.06461 2.06188 2.15656 2.08900 2.10329 2.09023 1.98556 2.21713 2.08039 2.05281 2.10560 2.12440 2.05297 2.10500 2.12478 2.07170 2.10327 2.10819 2.11624 2.08075 2.08618 2.11597 2.08069 2.08652 2.09389 2.07415 2.11478 2.09553 2.10097 2.08666 2.17977 2.04204 2.05942 2.10078 2.09181 2.09044 2.13244 2.01660 2.13370 2.10259 2.09029 2.09030 1.94626 1.94896 1.93311 1.88711 1.86998 1.87501 2.06736 2.16177 2.05327 2.12484 2.06482 2.09306 2.06408 2.10658 2.11246 2.07159 2.08465 2.12695 2.07465 2.11882 2.08958 -1.92309 0.03881 0.38952 2.35141 2.39107 -1.93022 -0.39084 2.73350 -2.72851 0.39583 1.55120 -1.60765 1.73829 -1.44273 -0.11324 2.98893 -3.03989 0.08569 3.02606 -0.07184 2.91507 -0.25795 -0.24219 2.86798 -3.13650 0.00597 0.00364 -3.13708 3.13017 0.01741 0.00684 -3.10592 -3.12993 -0.01925 -0.00657 3.10411 -0.14010 3.01613 3.04062 -0.08634 -3.05258 0.05988 0.04956 -3.12116 -3.05950 0.07355 0.06532 -3.08482 0.00432 -3.13422 3.11676 -0.02178 -0.00487 3.13245 -3.11518 0.02214 -0.01510 3.12343 3.11909 -0.02557 0.01537 -3.12193 -3.11879 0.02710 0.68419 2.79759 -1.39664 -2.46497 -0.35157 1.73739 0.00855 3.13149 -3.10323 0.01971 -0.00778 3.13116 -3.14090 -0.00196 -0.10878 3.06634 3.10170 -0.00637 2.79978 -0.38277 -0.41133 2.68931 -0.00747 3.10129 -3.08508 0.02368 -0.03012 3.11413 3.13010 -0.00883 -3.09517 0.03468 0.01497 -3.13837 0.01207 3.13588 -3.09617 0.02764 3.13230 -0.01019 0.00250 -3.13999 3.13767 0.01356 -0.00302 -3.12713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.006939 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 5 6 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 25 26 26 26 27 28 28 29 29 30 31 2 3 8 12 10 10 11 11 13 32 14 27 24 30 15 16 14 20 21 18 33 19 34 18 19 26 35 36 23 37 25 38 24 27 28 25 39 29 40 41 42 43 44 31 45 30 46 31 47 1.6402 1.6276 2.0206 1.8758 1.2889 1.2945 1.2905 1.2902 1.4132 1.049 1.4086 1.312 1.4891 1.4854 1.404 1.4033 1.4468 1.4185 1.4219 1.4114 1.0944 1.4123 1.0947 1.421 1.4201 1.5171 1.096 1.0958 1.4069 1.0939 1.4072 1.0957 1.4313 1.478 1.429 1.4214 1.0949 1.4089 1.0951 1.1042 1.1031 1.1071 1.0996 1.4025 1.096 1.4036 1.0925 1.4146 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 1 13 14 4 4 5 6 6 7 1 1 15 8 8 14 9 9 13 12 12 18 12 12 19 18 18 19 15 15 17 16 16 17 13 13 23 14 14 25 24 24 27 20 20 25 10 10 22 21 21 23 17 17 17 41 41 42 9 9 22 22 22 31 24 24 30 11 11 29 28 28 30 1 1 1 1 1 1 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 8 12 8 12 12 13 32 32 27 5 24 24 7 30 30 15 16 16 14 20 20 13 21 21 18 33 33 19 34 34 19 26 26 17 35 35 17 36 36 23 37 37 25 38 38 27 28 28 25 39 39 22 29 29 23 40 40 41 42 43 42 43 43 22 44 44 31 45 45 30 46 46 29 31 31 30 47 47 122.1383 105.5902 107.6824 108.486 108.3404 102.9721 113.415 97.1326 107.3028 124.9453 123.503 117.9445 118.5459 124.4839 117.5692 117.9468 118.2994 118.1345 123.5581 119.6889 120.5134 119.7594 113.7586 127.0389 119.1962 117.6193 120.6482 121.711 117.6283 120.6028 121.7443 118.6982 120.5084 120.792 121.2522 119.2173 119.5303 121.2369 119.2154 119.5472 119.971 118.8397 121.1678 120.0656 120.378 119.5547 124.896 116.9956 117.9957 120.3673 119.8521 119.772 122.1851 115.5405 122.249 120.4699 119.7667 119.7633 111.5123 111.6666 110.7584 108.1249 107.1419 107.4297 118.4492 123.8558 117.6503 121.7516 118.3037 119.9181 118.2678 120.6942 121.0344 118.6942 119.4421 121.8638 118.8651 121.4014 119.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 3 3 12 12 2 2 3 3 8 8 1 1 32 32 27 27 14 14 4 4 5 5 6 6 7 7 1 1 16 16 1 1 15 15 8 8 20 20 8 8 14 14 9 9 13 13 12 12 33 33 12 12 34 34 19 19 26 26 18 18 26 26 18 18 18 19 19 19 13 13 37 37 14 14 38 38 27 27 28 28 24 24 28 28 24 24 27 27 20 20 39 39 10 10 22 22 22 22 45 45 24 24 46 46 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 27 27 24 24 24 24 30 30 30 30 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 26 26 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 29 29 29 29 31 31 31 31 30 30 30 30 31 31 31 13 32 13 32 13 32 15 16 15 16 15 16 14 20 14 20 13 21 22 44 22 29 22 29 29 31 29 31 18 33 18 33 19 34 19 34 9 21 9 21 23 37 23 37 25 38 25 38 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 41 42 43 41 42 43 25 39 25 39 23 40 23 40 10 29 10 29 9 44 9 44 31 45 31 45 21 40 21 40 30 46 30 46 30 47 30 47 11 31 11 31 28 47 28 -110.1464 2.2386 22.3554 134.7405 137.0312 -110.5837 -22.5161 156.4905 -156.4562 22.5504 88.7628 -92.2306 99.6148 -82.6401 -6.4441 171.301 -174.2094 4.8682 173.3745 -4.133 167.0364 -14.758 -13.8646 164.341 -179.7019 0.3499 0.2134 -179.7348 179.3441 1.0021 0.3953 -177.9467 -179.3294 -1.1035 -0.379 177.8469 -8.0357 172.8077 174.202 -4.9546 -174.8991 3.4349 2.8445 -178.8216 -175.2855 4.2242 3.7474 -176.7429 0.2461 -179.5808 178.5693 -1.2575 -0.2794 179.4753 -178.4837 1.271 -0.8659 178.9604 178.7068 -1.4669 0.8829 -178.8709 -178.6886 1.5576 39.1172 160.2078 -80.1052 -141.3191 -20.2285 99.4585 0.49 179.4236 -177.8043 1.1292 -0.4455 179.4051 -179.9592 -0.1087 -6.228 175.6864 177.7236 -0.3619 160.4625 -21.8742 -23.5253 154.1381 -0.4341 177.6877 -176.7639 1.3579 -1.7291 178.4203 179.3364 -0.5141 -177.3437 1.9852 0.8606 -179.8105 0.6962 179.6761 -177.3959 1.5839 179.4646 -0.5885 0.1381 -179.915 179.775 0.7777 -0.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 424.3021999999997 AuxInfo=1/0/N:26,25,23,21,20,18,19,28,31,15,16,29,27,17,22,30,12,14,13,24,9,8,11,10,6,7,4,5,2,3,1/E:(6,7)(10,11)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:47SO1O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4s5;s6s7;s1;s8;s9s13;s12;s12;;s15s17;s16s17;s13;s14;;s20;s10s22;s21s23;s17;s9s22;s22;s24;s11s29;s28s30;s8;s15;s16;s18;s19;s20;s21;s23;s25;s26;s26;s26;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445677 0.000000 1.443135 2.519509 0.000000 9.048838 9.231774 10.109429 0.000000 7.920679 8.348129 8.767286 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9.457798 8.335329 11.325549 11.698761 3.509634 5.689907 8.716257 10.987267 1.400740 3.845260 5.002327 2.422323 0.000000 4.521824 5.195094 5.195724 9.473013 8.815884 11.615562 11.733532 5.205511 6.902553 9.009574 11.198726 2.807077 5.691714 6.540889 2.426409 2.426732 0.000000 3.998637 4.323686 4.980031 8.967959 8.480082 10.488683 10.726303 4.699495 6.406627 8.510733 10.152749 2.424489 5.477189 6.299601 1.393272 2.798023 1.406938 0.000000 4.004298 5.001964 4.348133 9.707411 8.743986 11.997580 12.186592 4.703210 6.574019 9.105055 11.582115 2.424012 4.969239 5.946275 2.797629 1.393575 1.406800 2.429982 0.000000 3.207307 4.482854 2.924605 8.462563 6.735138 10.444261 10.891034 2.454382 3.718037 7.412867 10.079949 3.776985 1.416471 2.451892 4.996916 3.642109 5.793515 5.878812 4.776871 0.000000 5.271565 6.216551 5.480266 6.377790 4.369532 9.277387 9.353601 3.737806 2.502597 5.267919 8.695373 5.712793 2.455967 1.413052 6.537460 5.745339 7.304788 7.281606 6.577138 2.803226 0.000000 6.437676 6.465100 7.406440 3.588673 2.842949 4.961484 4.970724 4.845917 2.378047 2.539065 4.289171 6.934109 4.784645 3.722791 6.973262 7.709562 8.462054 7.762927 8.432364 6.095384 4.411008 0.000000 4.587801 5.864449 4.210313 8.577089 6.659884 11.146474 11.432415 3.718051 4.223015 7.521829 10.688867 4.995727 2.433982 2.809510 6.185046 4.620118 6.647082 6.914785 5.554281 1.386518 2.413043 6.503667 0.000000 7.559923 7.578843 8.605147 2.304622 2.323664 4.722679 4.136026 6.019403 3.568293 1.482500 3.772680 7.833547 5.940934 4.825060 7.705422 8.560147 8.994603 8.307973 9.108472 7.216951 5.335695 1.413461 7.533509 0.000000 5.468392 6.618584 5.345539 7.621851 5.587303 10.626265 10.735874 4.229601 3.758372 6.556859 10.069591 5.848352 2.829152 2.437431 6.870119 5.589676 7.353318 7.554401 6.407962 2.429874 1.386435 5.790690 1.406037 6.708657 0.000000 6.012024 6.645452 6.648001 10.046589 9.555195 12.562342 12.498413 6.627359 8.092161 9.730902 12.078016 4.297287 7.022150 7.752687 3.791370 3.791808 1.490300 2.512775 2.512862 7.080222 8.400521 9.500373 7.789357 9.868902 8.417001 0.000000 5.769003 6.105965 6.557038 4.180599 2.661819 6.411780 6.432453 4.059044 1.295735 2.992001 5.772771 6.267068 3.640410 2.388306 6.561903 6.847116 7.860839 7.362552 7.618425 4.832891 2.929968 1.483952 5.091481 2.531965 4.312789 8.939832 0.000000 6.303067 6.048325 7.293981 4.720499 4.239090 4.121508 4.722735 4.859045 2.922106 3.809000 3.767263 7.036518 5.092198 4.295411 7.035274 7.998937 8.840644 7.979379 8.843188 6.456711 5.206213 1.408776 7.058255 2.427335 6.530885 9.977804 2.499657 0.000000 8.417657 8.225390 9.550633 2.688956 3.544150 3.566384 2.732736 6.990797 4.749459 2.458740 2.487453 8.703884 7.102550 6.087517 8.410393 9.552469 9.817340 8.995012 10.073988 8.435793 6.696437 2.450089 8.848486 1.404827 8.075559 10.650687 3.818972 2.807703 0.000000 8.294390 7.885602 9.439811 4.079141 4.721303 2.308222 2.309622 6.976575 5.018151 3.747191 1.481776 8.767124 7.286048 6.425351 8.448504 9.766578 10.131018 9.171041 10.401400 8.671514 7.214826 2.807414 9.232843 2.415099 8.590489 11.066208 4.291106 2.414260 1.396439 0.000000 7.297366 6.829377 8.374043 4.927586 5.011721 2.733195 3.576985 6.006813 4.271119 4.287379 2.495723 7.985665 6.394713 5.662295 7.796130 9.044442 9.673490 8.690229 9.828860 7.780164 6.579491 2.437628 8.432309 2.806051 7.913824 10.750899 3.785259 1.389691 2.441493 1.408340 0.000000 2.403197 2.585916 3.451030 6.949525 5.854335 7.469280 8.171589 1.038425 2.325828 5.979602 7.260127 3.313943 2.065064 2.583530 3.753935 4.304345 5.672973 4.959996 5.389842 3.349078 3.987694 4.061315 4.496231 5.248589 4.760635 7.053705 3.529742 3.928302 6.113321 6.004637 5.011876 0.000000 2.854312 2.547877 4.163054 8.538680 8.057123 8.915223 9.504881 3.570520 5.431790 7.950547 8.763776 2.168798 4.755165 5.599986 1.096761 3.417491 3.418880 2.157922 3.894327 5.490645 6.851714 6.652425 6.746666 7.388730 7.348645 4.669238 6.451208 6.531574 7.946990 7.835848 7.152731 3.544390 0.000000 2.870341 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7.558156 6.623012 2.473534 8.323779 2.817958 7.918656 10.347915 3.797024 1.402527 2.463286 1.414639 0.000000 2.389534 2.647615 3.583458 7.386399 5.821018 7.301349 8.208718 1.049044 2.147956 6.129817 7.148637 3.518187 1.994881 2.458342 3.930283 4.532540 5.959730 5.199135 5.663693 3.300972 3.863781 3.896648 4.433423 5.260000 4.653164 7.381893 3.349004 3.567326 6.125409 5.877161 4.722065 0.000000 2.938307 2.645418 4.409637 9.916200 8.894027 7.207628 8.936818 3.793427 5.514625 8.815376 7.684942 2.176101 5.160786 5.977185 1.094399 3.456693 3.467469 2.193976 3.929387 6.018718 7.371930 6.346817 7.387181 7.560029 7.977077 4.743965 6.459819 5.242316 7.842280 6.955451 5.604524 3.647445 0.000000 2.932857 4.411304 2.654339 11.771094 10.192086 10.671156 12.118681 3.856918 6.282276 10.531946 10.903579 2.175172 4.417330 5.754331 3.456704 1.094657 3.467646 3.929280 2.195411 4.144291 6.656614 8.174450 5.313687 9.603221 6.468428 4.747991 7.514410 7.548695 10.363942 9.836663 8.467907 4.718313 4.346302 0.000000 4.994682 5.082292 6.190576 12.300167 11.247339 9.158318 11.026777 5.745591 7.861771 11.207633 9.794527 3.404101 7.109971 8.149069 2.168698 3.931101 2.180744 1.095970 3.438337 7.670467 9.494937 8.800243 9.076716 9.972609 9.900334 2.754311 8.880187 7.706774 10.187461 9.238468 7.947247 5.820648 2.521823 5.025100 0.000000 4.992391 6.188642 5.092712 13.840137 12.300608 12.075041 13.733165 5.788770 8.419153 12.603481 12.480971 3.404020 6.591486 7.988326 3.931192 2.169364 2.179891 3.438394 1.095754 6.309069 8.952321 10.198183 7.488277 11.599219 8.732101 2.759518 9.675544 9.429207 12.235735 11.564838 10.171817 6.546054 5.024973 2.523326 4.345673 0.000000 3.541784 5.035593 3.254009 10.066376 8.105544 10.793096 11.670826 2.677026 4.558027 8.789997 10.631674 4.115342 2.169201 3.464101 5.302466 3.923160 6.055594 6.154590 5.031364 1.093852 3.940092 6.913824 2.183769 8.270571 3.452396 7.335041 5.789741 6.880668 9.371393 9.294736 8.148848 3.681039 5.782273 3.328753 7.136231 5.346690 0.000000 5.869517 6.193846 5.815423 5.930587 3.853476 9.272558 9.164241 4.653335 2.831193 4.823642 8.548454 7.499077 3.473349 2.190464 8.314166 8.082497 10.098484 9.594595 9.397957 3.942011 1.095697 4.257096 3.444590 5.039748 2.168327 11.539122 2.815584 5.241819 6.429039 7.069556 6.583095 4.571841 8.114912 7.692818 10.331952 10.005232 5.035589 0.000000 5.607484 6.910816 4.927556 10.163130 8.055584 12.155641 12.664598 4.624389 5.334210 8.966806 11.775373 6.538480 3.438579 3.935132 7.755087 6.318385 8.534197 8.664839 7.423871 2.170661 3.443052 7.640734 1.094916 8.822990 2.182877 9.774489 6.250615 8.017021 10.105115 10.336853 9.394982 5.410239 8.139614 5.543572 9.645637 7.585498 2.518138 4.341508 0.000000 6.510683 7.366136 6.001568 8.376676 6.275808 11.507970 11.584614 5.338385 4.692196 7.303943 10.890885 7.893065 3.929038 3.442405 8.969860 8.050504 10.259091 10.095164 9.298856 3.441937 2.170119 6.595330 2.182934 7.502759 1.095100 11.614668 5.123199 7.368556 8.877407 9.411866 8.756695 5.726404 9.069895 7.400839 10.983022 9.652250 4.354361 2.491295 2.508762 0.000000 6.682076 7.129560 7.452735 14.745946 13.572720 11.597259 13.537536 7.562167 9.974961 13.615193 12.288274 4.837298 8.785816 10.015627 4.134378 4.590537 2.179315 2.755042 3.393657 8.995932 11.252712 11.166682 10.348408 12.407578 11.397947 1.104174 11.093669 10.103499 12.684161 11.735603 10.407640 7.897641 4.864742 5.537318 2.584326 3.696292 8.217095 12.196274 10.687762 12.430564 0.000000 6.683621 7.502204 7.135060 15.241941 13.866836 12.667512 14.515106 7.500734 10.099492 14.048756 13.253546 4.838830 8.542658 9.891492 4.633600 4.090174 2.180435 3.451378 2.687352 8.469176 10.993212 11.604629 9.729948 12.932802 10.918474 1.103119 11.309791 10.667105 13.378363 12.543194 11.170792 8.054712 5.600331 4.799755 3.789113 2.453866 7.553742 12.010046 9.897737 11.886490 1.787151 0.000000 6.655195 7.367461 7.442589 14.621409 13.244716 12.139689 13.901787 7.093834 9.660194 13.439450 12.682423 4.810770 8.244661 9.545854 4.296059 4.397784 2.172064 3.009415 3.150514 8.317652 10.705580 11.093644 9.628261 12.359342 10.739700 1.107086 10.853661 10.198041 12.784178 11.984642 10.675298 7.527115 5.123744 5.274008 3.068501 3.311831 7.473294 11.685692 9.892756 11.739021 1.779164 1.781606 0.000000 5.758199 5.475765 6.094944 4.002212 2.211277 7.211695 6.963391 4.806450 2.130260 2.813914 6.400617 7.465865 4.150113 2.743099 7.989670 8.376039 10.131753 9.349420 9.678755 5.179398 2.794268 2.214060 5.184914 2.843322 4.170584 11.596782 1.099646 3.438493 4.225657 4.935739 4.643667 4.268356 7.513018 8.219205 9.920858 10.467015 6.196565 2.210239 6.213069 4.675642 12.080873 12.211874 11.789535 0.000000 3.536979 2.379939 4.551915 5.793303 4.985554 4.844808 5.779514 3.589515 2.475350 4.721978 4.669730 4.972414 4.083488 3.693589 5.072573 6.229978 7.488771 6.441703 7.377905 5.441473 4.895712 2.174448 6.288898 3.430472 6.063966 8.920943 2.664309 1.095969 3.928295 3.422897 2.168307 2.745992 4.336724 6.464428 6.843746 8.356530 6.000358 5.129475 7.337860 6.997473 9.163330 9.651390 9.257857 3.702687 0.000000 8.539735 7.339647 9.386495 2.369190 3.909068 3.984999 2.443310 8.131071 5.846074 2.640033 2.705047 9.934180 8.219748 7.144943 9.807222 11.221413 12.260969 11.057861 12.315871 9.548677 7.672482 3.475204 9.923720 2.179461 9.075082 13.592358 4.754829 3.925442 1.092529 2.178295 3.454466 7.167774 8.882747 11.452144 11.188457 13.321057 10.379633 7.140295 11.000818 9.621614 13.705606 14.436206 13.807193 4.948138 5.020775 0.000000 5.452565 3.884958 6.557698 6.064798 6.161951 2.444003 3.988577 5.863785 4.875625 5.396601 2.708704 6.459073 6.560875 6.181787 6.088671 7.826770 8.526791 7.260168 8.753275 7.916828 7.324907 3.468909 8.806314 3.910602 8.549986 9.800517 4.672318 2.181455 3.443978 2.174579 1.092883 4.974169 5.094306 8.272984 7.327018 9.807370 8.385914 7.402259 9.849967 9.444816 9.763682 10.634696 10.182523 5.584558 2.518774 4.345174 0.000000 0.1753994 0.0697213 0.0520870 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= 324 324 324 324 324 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 24753 NPrTT= 127958 LenC2= 18400 LenP2D= 54694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.95D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 325 325 325 325 325 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1836.83221565092 -1837.04697210969 -0.214756458769 -1831.11668950227 5.930282607422 -1837.37435208061 -6.257662578339 -1837.70727354037 -0.332921459756 -1837.77604923833 -0.068775697961 -1837.79197620759 -0.015926969265 -1837.82305110774 -0.031074900150 -1837.82607109665 -0.003019988907 -1837.82640214713 -0.000331050485 -1837.82647539173 -0.000073244598 -1837.82650106319 -0.000025671455 -1837.82650351845 -0.000002455259 -1837.82631825515 0.000185263294 -1837.82633033881 -0.000012083654 -1837.82632541688 0.000004921925 -1837.82633124627 -0.000005829394 -1837.82633160595 -0.000000359676 -1837.82633166455 -0.000000058602 -1837.82633166538 -0.000000000828 -1837.82633166557 -0.000000000189 -1837.82633166574 -0.000000000173 -1837.82633166566 0.000000000081 -1837.82633167 23 1.833112608912e+03 -1.041087257283e+04 3.687744501482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 402653184 MDV= 402402331 LenX= 402402331 LenY= 402279390 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. 1.87425991e+00 -5.00768813e-01 -1.40438049e+00 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 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055733800 -0.047667568 -0.089882248 -0.090948171 0.136181956 0.082648690 0.151683450 -0.074317432 0.078776318 -0.061057218 0.020868878 -0.073027253 0.068637927 -0.070010197 -0.004454737 -0.007945707 0.052900896 0.082084358 -0.066824749 -0.007882033 -0.071982880 -0.038603147 -0.034359173 -0.001562763 0.019537308 0.008036627 0.006199608 -0.010514266 0.042029000 0.059796324 0.060628809 -0.037404636 -0.009170042 0.015721873 0.018874473 -0.062107219 0.004417807 0.007266715 -0.000273625 -0.005703825 0.006336574 0.002792788 -0.014828496 0.007326989 0.011129312 0.008025131 -0.014762063 0.009642590 0.002389852 0.001750793 -0.004749769 0.000432091 0.000400154 -0.001048178 0.000163924 0.000662388 -0.001713878 0.010548289 0.008330805 0.003806464 -0.009150953 -0.002046167 -0.001286698 0.011086817 -0.014567485 -0.006475805 0.007594402 -0.008140427 -0.002153390 -0.009489453 0.008649175 0.013167825 0.003146463 -0.010618305 -0.002972040 0.003079896 0.004213282 -0.013882435 -0.016532031 -0.005201258 -0.001036739 0.008670732 0.004223044 0.005829026 -0.011867875 -0.001380611 -0.013087800 0.012395838 -0.006169275 0.000317009 -0.007633799 0.010536007 0.010385472 0.008210129 0.001104266 -0.002883330 0.000948129 -0.000798460 0.001292376 -0.000015416 0.001057181 0.000859179 -0.001677437 0.003186179 -0.001600032 0.003086233 -0.001557673 -0.001898757 -0.003560914 -0.001248420 -0.000542083 -0.001086316 -0.001644159 -0.000449925 0.002567537 -0.000401942 0.000408002 0.000210950 -0.004748999 -0.001133922 -0.001860247 0.002782547 0.000516322 0.002901189 -0.001917194 0.000199209 -0.001846227 -0.001693088 -0.002613271 0.006652411 0.004779828 0.002575555 -0.000534157 -0.001488431 -0.002473234 0.005144734 0.000539998 0.005010811 -0.000467718 -0.002012759 -0.002975186 0.151683450 0.031791607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1837.93137883446 -1837.93147610059 -0.000097266126 -1837.93144008769 0.000036012892 -1837.93148026179 -0.000040174092 -1837.93142712143 0.000053140356 -1837.93142369498 0.000003426453 -1837.93139584034 0.000027854639 -1837.93143568124 -0.000039840901 -1837.93144110916 -0.000005427924 -1837.93144126019 -0.000000151028 -1837.93144126412 -0.000000003924 -1837.93144126585 -0.000000001730 -1837.93144126614 -0.000000000295 -1837.93144126620 -0.000000000062 -1837.93144126615 0.000000000055 -1837.93144127 15 1.830309160323e+03 -1.029551076400e+04 3.632784238107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 402653184 MDV= 402402331 LenX= 402402331 LenY= 402279390 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S 0.74110 1.22727 0.97894 1.00408 1.15097 0.61339 1.79615 1.79728 1.79638 0.20855 0.20987 0.20949 0.69635 0.69390 0.68740 0.32636 0.50987 0.44941 1.13285 0.85894 0.97660 1.01652 0.91513 1.13452 1.21139 0.34331 0.45556 0.50198 1.13288 0.85888 0.98284 1.01712 1.07656 1.16589 1.01168 0.42180 0.46213 0.38351 1.13277 0.85880 0.99331 0.93243 0.89445 1.35032 1.03788 0.19566 0.43414 0.35342 1.13277 0.85881 0.99110 0.93446 1.13629 1.12164 1.02761 0.32525 0.32038 0.35598 1.13277 0.85880 0.99296 0.92986 1.32623 0.91899 1.03757 0.42438 0.20516 0.36802 1.13277 0.85880 0.99305 0.93052 0.92129 1.32563 1.03585 0.20672 0.42316 0.36571 1.15988 0.83022 0.87317 0.91757 1.05785 0.87574 0.95345 0.27311 0.17505 0.39872 1.15963 0.83040 0.87479 0.73806 0.93646 1.12717 0.89005 -0.05796 0.32366 0.28516 1.15967 0.83047 0.89384 0.65339 0.95074 0.99488 0.96048 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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 S O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.903252 -0.546787 -0.513286 -0.183187 -0.204288 -0.194749 -0.193517 -0.514749 -0.107435 0.016623 0.023337 -0.033716 0.185657 0.184491 -0.243488 -0.237331 0.452912 -0.346262 -0.375729 -0.278584 -0.290475 0.321379 -0.220300 0.262104 -0.227953 -0.797295 -0.309798 -0.328673 -0.505205 0.429572 -0.403546 0.320062 0.280991 0.278140 0.246093 0.245670 0.252201 0.245807 0.238420 0.237664 0.234437 0.230738 0.244086 0.252060 0.334863 0.333809 0.301983 0.00000 3.60891070e+00 3.33025931e-02 -1.53950258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1729 0.0846 -3.9130 9.9730 -203.2976 -174.9531 -186.9957 7.9926 -9.1549 -20.6739 -14.8821 13.4624 1.4198 7.9926 -9.1549 -20.6739 603.2449 70.3798 -28.5940 249.4947 58.2151 -128.9606 18.9484 50.9002 -48.4744 -50.0103 -17477.2107 -7382.3658 -1542.7685 -919.2358 1650.0029 -1594.8557 472.3823 1485.9564 816.2596 -4213.9521 -2889.3967 -1412.6484 -7.5302 410.8534 -331.7963 0 -1837.9314413 4.785E-9 1.3E-5 -11.0645077,10.0089447,1.0555631,5.9422714,-6.8064303,-15.370527 C01 [X(C20H16N4O6S1)] 3.6089107 0.0333026 -1.5395026 @ 0.000004251 -0.000048061 0.000004269 -0.000030429 0.000003253 -0.000008694 -0.000002725 0.000009380 -0.000012209 0.000002109 -0.000007147 -0.000005187 -0.000021650 0.000019787 0.000007284 0.000002774 0.000008125 0.000001338 -0.000005070 -0.000002632 0.000000683 0.000016555 0.000025629 0.000024095 -0.000015360 -0.000002264 -0.000005151 0.000018545 -0.000039012 -0.000010455 0.000007892 -0.000015125 -0.000002324 0.000026641 0.000022654 -0.000013386 -0.000044815 0.000001084 0.000016380 0.000037913 0.000037580 -0.000005987 0.000000947 0.000027324 0.000001636 -0.000012423 -0.000016955 -0.000007254 -0.000011320 0.000000861 -0.000003509 0.000001482 -0.000017892 -0.000000606 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0.000005200 0.000002593 0.000008340 -0.000003548 -0.000001502 0.000001882 0.000001608 424.3021999999997 AuxInfo=1/0/N:26,25,23,21,20,18,19,28,31,15,16,29,27,17,22,30,12,14,13,24,9,8,11,10,6,7,4,5,2,3,1/E:(6,7)(10,11)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:47SO1O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4s5;s6s7;s1;s8;s9s13;s12;s12;;s15s17;s16s17;s13;s14;;s20;s10s22;s21s23;s17;s9s22;s22;s24;s11s29;s28s30;s8;s15;s16;s18;s19;s20;s21;s23;s25;s26;s26;s26;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000275446 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H16N4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.3021999999997 0 1 AuxInfo=1/0/N:26,25,23,21,20,18,19,28,31,15,16,29,27,17,22,30,12,14,13,24,9,8,11,10,6,7,4,5,2,3,1/E:(6,7)(10,11)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:47SO1O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4s5;s6s7;s1;s8;s9s13;s12;s12;;s15s17;s16s17;s13;s14;;s20;s10s22;s21s23;s17;s9s22;s22;s24;s11s29;s28s30;s8;s15;s16;s18;s19;s20;s21;s23;s25;s26;s26;s26;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27608.inp" -scrdir="/scratch/" chk=000275446-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 000275446 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 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000035 0.109215 0.024981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2994.4859048556 350 820 350 114 114 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 47 47 47 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 0 424.3021999999997 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8.438101 1.288917 1.294487 6.075772 5.029145 6.952141 4.329009 0.000000 8.021865 6.519119 9.043365 5.017870 6.080771 1.290542 1.290216 8.126860 6.500280 4.935188 0.000000 1.875775 2.842135 2.844129 10.570963 9.216336 8.792751 10.359120 3.050107 5.395121 9.370631 9.117264 0.000000 2.889590 3.837680 3.156161 7.931729 6.041956 8.896613 9.596042 1.413218 2.391537 6.651409 8.613819 4.184728 0.000000 3.794401 4.259735 4.039511 6.620002 4.682746 8.363337 8.759192 2.472986 1.408618 5.354248 7.896233 5.346531 1.446767 0.000000 2.826082 3.104849 4.091550 10.697989 9.518141 8.259854 9.968895 3.777574 5.915916 9.548644 8.715006 1.403987 5.103401 6.133334 0.000000 2.823122 4.090844 3.112408 11.719322 10.231997 10.172165 11.726573 3.813736 6.336517 10.491813 10.488399 1.403252 4.689370 6.010705 2.473545 0.000000 4.675387 5.402946 5.409037 13.071301 11.743497 10.626956 12.403400 5.502230 8.016472 11.887134 11.147504 2.799652 6.661534 7.934872 2.468261 2.468082 0.000000 4.136456 4.494535 5.219656 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4.397784 2.172064 3.009415 3.150513 8.317652 10.705580 11.093643 9.628261 12.359342 10.739700 1.107086 10.853660 10.198041 12.784177 11.984641 10.675298 7.527115 5.123744 5.274008 3.068501 3.311831 7.473293 11.685691 9.892755 11.739020 1.779165 1.781607 0.000000 5.758199 5.475765 6.094944 4.002211 2.211277 7.211695 6.963392 4.806450 2.130260 2.813914 6.400617 7.465866 4.150114 2.743099 7.989671 8.376039 10.131753 9.349420 9.678756 5.179398 2.794268 2.214060 5.184914 2.843322 4.170584 11.596782 1.099646 3.438493 4.225658 4.935739 4.643667 4.268356 7.513018 8.219206 9.920859 10.467015 6.196565 2.210239 6.213069 4.675642 12.080873 12.211875 11.789535 0.000000 3.536979 2.379939 4.551915 5.793302 4.985553 4.844808 5.779514 3.589516 2.475350 4.721978 4.669730 4.972414 4.083489 3.693588 5.072574 6.229978 7.488771 6.441703 7.377906 5.441473 4.895713 2.174447 6.288898 3.430472 6.063966 8.920943 2.664308 1.095969 3.928295 3.422896 2.168306 2.745992 4.336724 6.464428 6.843746 8.356530 6.000358 5.129474 7.337860 6.997473 9.163330 9.651391 9.257857 3.702687 0.000000 8.539735 7.339647 9.386495 2.369190 3.909068 3.984999 2.443311 8.131071 5.846074 2.640033 2.705047 9.934181 8.219749 7.144943 9.807223 11.221413 12.260969 11.057861 12.315872 9.548677 7.672482 3.475204 9.923720 2.179461 9.075082 13.592359 4.754830 3.925442 1.092529 2.178296 3.454467 7.167775 8.882748 11.452144 11.188458 13.321057 10.379633 7.140295 11.000818 9.621614 13.705606 14.436206 13.807193 4.948138 5.020775 0.000000 5.452565 3.884958 6.557698 6.064798 6.161951 2.444002 3.988577 5.863786 4.875626 5.396601 2.708704 6.459074 6.560875 6.181787 6.088672 7.826769 8.526791 7.260168 8.753275 7.916828 7.324907 3.468910 8.806315 3.910602 8.549987 9.800517 4.672318 2.181455 3.443978 2.174579 1.092883 4.974169 5.094307 8.272985 7.327019 9.807369 8.385914 7.402259 9.849967 9.444816 9.763682 10.634696 10.182523 5.584558 2.518774 4.345174 0.000000 C20H16N4O6S 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 0 424.3021999999997 AuxInfo=1/0/N:26,25,23,21,20,18,19,28,31,15,16,29,27,17,22,30,12,14,13,24,9,8,11,10,6,7,4,5,2,3,1/E:(6,7)(10,11)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:47SO1O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4s5;s6s7;s1;s8;s9s13;s12;s12;;s15s17;s16s17;s13;s14;;s20;s10s22;s21s23;s17;s9s22;s22;s24;s11s29;s28s30;s8;s15;s16;s18;s19;s20;s21;s23;s25;s26;s26;s26;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1753994 0.0697213 0.0520870 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= 24753 NPrTT= 127958 LenC2= 18400 LenP2D= 54694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.95D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 324 324 325 325 325 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1836.85276744172 -1836.85401468447 -0.001247242750 -1816.35651072505 20.497503959420 -1836.63772674452 -20.281216019473 -1831.37167628352 5.266050461001 -1837.67432350243 -6.302647218912 -1834.66479131322 3.009532189210 -1837.20550500669 -2.540713693475 -1836.41790020096 0.787604805732 -1837.87046303287 -1.452562831912 -1837.91961682735 -0.049153794480 -1837.92497557821 -0.005358750862 -1837.92958330627 -0.004607728058 -1837.93102353311 -0.001440226833 -1837.93127072843 -0.000247195320 -1837.93137036426 -0.000099635837 -1837.93144256437 -0.000072200110 -1837.93150133340 -0.000058769026 -1837.93152046719 -0.000019133796 -1837.93139489360 0.000125573597 -1837.93140809509 -0.000013201490 -1837.93137909028 0.000029004805 -1837.93140861995 -0.000029529663 -1837.93141143545 -0.000002815508 -1837.93141149988 -0.000000064422 -1837.93141150909 -0.000000009211 -1837.93141150950 -0.000000000409 -1837.93141150984 -0.000000000347 -1837.93141150979 0.000000000057 -1837.93141150985 -0.000000000061 -1837.93141151 30 1.830309386534e+03 -1.029551158945e+04 3.632784886550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390916 IEndB= 390916 NGot= 402653184 MDV= 402401759 LenX= 402401759 LenY= 402278818 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652360 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= 610000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 2.63D+03 3.45D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 1.92D+03 9.19D+00. 141 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 4.89D+00 1.57D-01. 141 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 5.30D-03 4.90D-03. 125 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.43D-06 5.98D-05. 32 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 1.16D-10 8.95D-07. 3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 1.87D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 724 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.970 -42.997 448.627 -3.242 4.043 150.162 1180.719 -175.8891054 .948 -38.620 -22.450 326.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10363.300S 2018-04-26T06:19:56.000+02:00 -88.29961 -18.82038 -18.81977 -18.81344 -18.81323 -18.78309 -18.78108 -14.23160 -14.22432 -14.04277 -14.03813 -10.00592 -9.99904 -9.97953 -9.97934 -9.97257 -9.97228 -9.97120 -9.96629 -9.95927 -9.95135 -9.94925 -9.94691 -9.94669 -9.93916 -9.93832 -9.93828 -9.93793 -9.93759 -9.93500 -9.91593 -7.89144 -5.91171 -5.90943 -5.90815 -1.12981 -1.12302 -0.98099 -0.97386 -0.96813 -0.89912 -0.89313 -0.85667 -0.84616 -0.81941 -0.79051 -0.78248 -0.75363 -0.74425 -0.71277 -0.71209 -0.69491 -0.67733 -0.67394 -0.66579 -0.62003 -0.61531 -0.59006 -0.58629 -0.56661 -0.55407 -0.54849 -0.54437 -0.51356 -0.50656 -0.49673 -0.48857 -0.48407 -0.48156 -0.48033 -0.47937 -0.46638 -0.45844 -0.45331 -0.45120 -0.43967 -0.43579 -0.43108 -0.42595 -0.42266 -0.41573 -0.41247 -0.41137 -0.40271 -0.39890 -0.39184 -0.38182 -0.37457 -0.36600 -0.36380 -0.35672 -0.35094 -0.34757 -0.34350 -0.33419 -0.33351 -0.29196 -0.28938 -0.28698 -0.28469 -0.27974 -0.27780 -0.27596 -0.26893 -0.26463 -0.26281 -0.25808 -0.25722 -0.25471 -0.25180 -0.25098 -0.24251 -0.23903 -0.21664 -0.16396 -0.15375 -0.13255 -0.11177 -0.08805 -0.07520 -0.07229 -0.05761 -0.05081 -0.03051 -0.02009 -0.01078 -0.00185 0.02830 0.06012 0.06207 0.06418 0.06451 0.07180 0.08343 0.08777 0.09281 0.09502 0.10954 0.11430 0.11748 0.11914 0.12189 0.12960 0.13271 0.13406 0.13707 0.14331 0.14960 0.15599 0.15759 0.16034 0.16623 0.16887 0.17832 0.18108 0.18315 0.19501 0.19844 0.20731 0.21263 0.21608 0.22020 0.22487 0.23299 0.24132 0.24220 0.24481 0.24925 0.26152 0.26591 0.27349 0.27849 0.27987 0.28907 0.29026 0.29236 0.29842 0.30149 0.30731 0.30960 0.31241 0.31800 0.32148 0.32752 0.33081 0.33300 0.33832 0.34344 0.34579 0.34995 0.35140 0.35431 0.35633 0.36219 0.36316 0.36373 0.36712 0.37208 0.37290 0.37879 0.38406 0.38580 0.39030 0.39555 0.39767 0.39963 0.40284 0.40711 0.41517 0.42335 0.43483 0.43669 0.45218 0.46177 0.46604 0.47171 0.47577 0.48070 0.48655 0.49547 0.50452 0.51028 0.52161 0.52935 0.53443 0.53872 0.53963 0.55513 0.56353 0.57479 0.57608 0.57940 0.59034 0.59398 0.59776 0.59867 0.60791 0.61289 0.61637 0.63409 0.63649 0.64759 0.65342 0.65977 0.66777 0.67670 0.67751 0.68753 0.69206 0.69778 0.69875 0.70741 0.72030 0.72741 0.73648 0.75030 0.77038 0.77985 0.79124 0.79474 0.80873 0.81941 0.82268 0.84032 0.85683 0.85888 0.86716 0.86936 0.87553 0.88858 0.90279 0.91231 0.91829 0.92577 0.94143 0.95203 0.96872 0.97656 0.99415 0.99487 1.00647 1.01292 1.01808 1.02013 1.05301 1.06039 1.06774 1.08164 1.09592 1.11059 1.12622 1.14123 1.14926 1.17425 1.18859 1.20706 1.22738 1.24802 1.25929 1.30196 1.30408 1.32665 1.33504 1.37282 1.40032 1.40442 1.42909 1.46602 1.49745 1.51207 1.53132 1.54472 1.60456 1.72171 1.74991 5.06434 5.09985 5.13876 7.37877 22.22791 22.26199 22.28766 22.49794 22.49839 22.51827 22.54112 22.55144 22.55218 22.58230 22.58476 22.62626 22.63896 22.64543 22.65315 22.67348 22.67777 22.74126 22.74447 22.75149 31.31183 31.33839 31.50158 31.53150 41.40878 41.42933 41.43091 41.43698 41.52924 41.54913 191.62156 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 47 S O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.903182 -0.546808 -0.513195 -0.183187 -0.204290 -0.194753 -0.193520 -0.514714 -0.107399 0.016619 0.023296 -0.033742 0.185700 0.184476 -0.243454 -0.237399 0.452941 -0.346236 -0.375729 -0.278725 -0.290454 0.321620 -0.220346 0.261955 -0.227910 -0.797277 -0.309783 -0.328576 -0.505307 0.429695 -0.403614 0.320074 0.280980 0.278163 0.246078 0.245661 0.252247 0.245781 0.238417 0.237637 0.234435 0.230731 0.244081 0.252067 0.334766 0.333826 0.301987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C 0.903182 -0.546808 -0.513195 -0.183187 -0.204290 -0.194753 -0.193520 -0.194640 -0.107399 0.016619 0.023296 -0.033742 0.185700 0.184476 0.037526 0.040764 0.452941 -0.100158 -0.130068 -0.026477 -0.044673 0.321620 0.018072 0.261955 0.009727 -0.088030 -0.057716 0.006189 -0.171481 0.429695 -0.101628 0.00000 -3.68720760e+00 9.99835250e-01 -8.95151829e-01 5.64970189e+02 -4.29969462e+01 4.48627151e+02 -3.24165292e+00 4.04299864e+00 1.50162421e+02 -36.2349 -6.4583 -5.8918 -1.7337 -0.0012 -0.0012 -0.0008 4.9015 10.7974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.1998 -4.4630 10.6335 23.4012 31.6455 34.8885 39.9936 43.6015 45.3836 55.9302 70.7861 90.7540 109.9063 123.7879 135.6815 144.5058 158.6107 175.5265 177.6549 203.2517 212.5485 228.5734 266.0683 288.7985 291.0939 301.0342 314.3724 338.3172 348.9840 377.8921 379.3530 386.3454 406.2985 411.3066 427.9303 441.4597 471.9890 492.3153 506.8704 514.4673 526.0258 544.4450 548.9826 577.1091 590.3486 612.6176 621.1592 649.0327 653.8267 678.5688 708.2816 713.5396 733.9608 754.0300 757.6889 766.7480 775.0466 777.0178 796.9352 827.5677 829.1586 847.1679 858.1868 873.8985 882.7661 892.5347 917.5474 926.7081 955.9395 962.0263 963.2122 977.8921 983.5576 989.5022 990.6225 994.8211 1029.9679 1032.0582 1048.1741 1049.7579 1052.9467 1098.7711 1107.2267 1120.0774 1140.0619 1162.6656 1185.4866 1185.7273 1194.7043 1207.0821 1218.4307 1219.1946 1236.3810 1256.0352 1269.9552 1297.2298 1313.6997 1344.9776 1354.5004 1379.0182 1381.1314 1390.0721 1392.3837 1400.2018 1405.9021 1420.6790 1449.6991 1453.9595 1470.0516 1472.8710 1473.2688 1474.2743 1539.9955 1570.6274 1576.4305 1594.9501 1595.2424 1600.5016 1607.1721 2982.0543 3064.2151 3069.1067 3094.2085 3134.2805 3136.5182 3138.2259 3139.6704 3147.2032 3162.0211 3163.1745 3166.9917 3177.4551 3188.0981 3192.1399 3228.4273 1.0140 6.7420 7.5890 6.2796 5.0825 8.7553 6.4719 7.3592 10.2663 9.7909 6.6177 5.3626 5.3764 5.4593 6.1988 6.8129 5.9147 9.2182 8.1405 9.0420 6.0702 7.8566 4.4604 5.0091 5.1100 6.8815 5.6563 6.5627 6.5984 8.6187 3.6822 7.1942 3.0231 4.6652 6.6386 3.7903 3.9050 7.7768 4.1355 3.9582 5.2065 3.9935 4.9748 6.0962 6.0971 6.7005 6.9613 7.0561 7.3647 9.7740 3.2818 5.3873 5.2100 3.5298 10.1755 1.4868 5.1009 5.6911 10.6208 1.3916 4.5829 1.2468 4.9871 1.5189 6.5102 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