Gaussian 09 GINC-KIMIK2023 CBGUSER 000283996 EM64L-G09RevD.01 26-Mar-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 360.3660999999999 0 1 AuxInfo=1/0/N:13,18,19,14,15,16,17,20,21,11,12,5,7,8,6,9,10,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,15)(13,14,16,17)(18,19)(20,21)/CRV:13.1,14.1,16.1,17.1/rA:43SSSSOOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s3;s4;s4;;;;s11s13;s12s13;s11;s12;s16;s17;s1s18;s2s19;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31858.inp" -scrdir="/scratch/" chk=000283996.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 32 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 6 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 3 20 4 21 5 7 8 6 9 10 42 43 14 16 32 15 17 33 14 15 22 23 24 25 26 27 18 28 29 19 30 31 20 34 35 21 36 37 38 39 40 41 2.0429 1.8274 2.0728 1.8263 1.675 1.4253 1.4443 1.6717 1.4351 1.4404 0.9717 0.9835 1.4945 1.4934 1.0236 1.503 1.4987 1.0327 1.5382 1.5384 1.1053 1.1116 1.1093 1.1258 1.1107 1.1163 1.5469 1.1125 1.1107 1.5372 1.1136 1.1155 1.5193 1.1145 1.1076 1.5202 1.1109 1.1108 1.13 1.1048 1.1074 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 7 2 2 2 6 6 9 3 4 14 14 16 15 15 17 14 14 14 15 15 22 11 11 11 13 13 24 12 12 12 13 13 26 11 11 11 18 18 28 12 12 12 19 19 30 16 16 16 20 20 34 17 17 17 21 21 36 1 1 1 18 18 38 2 2 2 19 19 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 20 21 5 7 8 7 8 8 6 9 10 9 10 10 42 43 16 32 32 17 33 33 15 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 20 34 35 34 35 35 21 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 106.3543 101.8868 98.8635 108.7022 115.025 105.7018 105.5646 120.2334 97.149 110.9818 114.2066 103.02 104.376 122.6812 117.1633 115.5057 113.6924 109.73 109.9149 110.0042 109.729 109.8116 111.8049 110.2666 108.111 109.6916 110.7743 106.0231 109.6501 112.8037 109.7676 109.9387 108.0844 106.4503 111.5538 112.5262 107.0165 109.4313 110.0396 106.0911 109.6877 108.2768 113.5735 108.3819 110.346 106.3845 112.0833 112.6276 107.2769 108.622 110.0343 106.0045 111.4266 107.871 109.2536 111.1542 110.8523 106.0931 114.7952 109.6313 107.936 108.6444 109.98 105.4454 106.5402 109.6178 110.0113 110.2902 112.9356 107.437 110.6667 106.702 109.9814 111.5051 111.3087 106.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 3 3 3 21 21 21 4 4 4 1 7 8 2 9 10 16 16 16 32 32 32 14 14 14 32 32 32 17 17 17 33 33 33 15 15 15 33 33 33 15 15 15 22 22 22 23 23 23 14 14 14 22 22 22 23 23 23 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 16 16 16 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 3 3 20 20 20 4 4 4 21 21 21 5 5 5 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 7 8 18 38 39 6 9 10 19 40 41 42 42 42 43 43 43 13 24 25 13 24 25 18 28 29 18 28 29 13 26 27 13 26 27 19 30 31 19 30 31 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 20 34 35 20 34 35 20 34 35 21 36 37 21 36 37 21 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 45.3972 155.3936 -66.4728 177.1716 57.8382 -60.0906 -116.096 -9.1614 134.5904 -100.5858 137.9319 22.8097 130.334 17.942 -110.466 -70.3528 176.1065 46.9535 155.2587 -81.858 36.6661 -81.199 41.6843 160.2085 -87.2294 154.6781 36.7589 149.329 31.2365 -86.6827 -167.4248 -43.9854 72.165 -46.5115 76.9279 -166.9218 168.4218 45.5708 -70.6903 47.5581 -75.2929 168.4461 -62.9629 172.474 56.6662 59.3539 -65.2092 178.983 174.8435 50.2804 -65.5274 -115.9496 118.8716 2.6707 121.4053 -3.7735 -119.9744 4.7051 -120.4737 123.3254 87.1225 -35.144 -150.0498 -154.8502 82.8832 -32.0226 -38.7301 -160.9967 84.0975 41.8778 -80.7156 164.9125 166.967 44.3736 -69.9983 -77.403 160.0036 45.6317 -164.7206 -45.8256 74.3964 -44.3672 74.5278 -165.2502 73.3725 -167.7325 -47.5105 37.1198 155.7247 -85.5059 160.2434 -81.1517 37.6177 -84.8121 33.7929 152.5622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 83124 LenC2= 15128 LenP2D= 44272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.60D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00276 0.00291 0.00346 0.00366 0.00455 0.00493 0.00646 0.00765 0.00918 0.01184 0.01321 0.01571 0.01771 0.02046 0.02450 0.03050 0.03610 0.03772 0.04014 0.04088 0.04380 0.04714 0.04779 0.04937 0.05126 0.05222 0.05322 0.05354 0.05474 0.05705 0.05748 0.06125 0.06251 0.06858 0.07070 0.07144 0.08138 0.08239 0.08333 0.08926 0.09097 0.09212 0.09290 0.09369 0.09958 0.10765 0.11352 0.11568 0.12494 0.12557 0.12647 0.12851 0.13045 0.13076 0.13236 0.14044 0.14366 0.14760 0.15280 0.15839 0.16467 0.17196 0.17982 0.18367 0.19446 0.20222 0.20977 0.21822 0.22185 0.22470 0.22816 0.23966 0.24169 0.24647 0.25086 0.26231 0.27987 0.28618 0.29178 0.29418 0.29729 0.30254 0.30636 0.30864 0.31203 0.31873 0.32037 0.32051 0.32200 0.32244 0.32299 0.32424 0.32468 0.32508 0.32525 0.32550 0.32589 0.32795 0.32854 0.32910 0.33002 0.33116 0.33185 0.33531 0.34523 0.35635 0.37072 0.39902 0.40909 0.42596 0.43433 0.44303 0.52374 0.57129 0.61722 0.76535 0.98361 1.05128 2.45992 3.44741 12.02280 68.73032 RFO step: Lambda=-1.30856906D-06. 1 2 3 0.00214427 0.00000320 0.00000000 0.00000132 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 4.81453 3.54370 4.71229 3.54849 3.50736 3.03474 3.16189 3.39020 3.06333 3.08723 1.93098 2.05521 2.78676 2.73567 1.93560 2.78999 2.78404 1.94224 2.91729 2.93875 2.09090 2.08941 2.09271 2.09884 2.11276 2.08954 2.99345 2.09690 2.08833 2.91381 2.10744 2.09290 2.92301 2.09054 2.09865 2.91260 2.09914 2.08964 2.08555 2.07926 2.08439 2.10650 1.73850 1.66082 1.71026 1.98814 1.99056 1.90984 1.82153 2.00829 1.81895 1.89531 1.96852 1.86118 1.86052 2.04242 1.86718 1.96146 2.12094 2.02694 2.02618 2.06721 1.99362 1.98984 1.97355 1.91815 1.85892 1.93920 1.87901 1.89111 1.96296 1.88176 1.95459 1.91360 1.88028 1.86829 1.94578 1.95334 1.85510 1.91955 1.91245 1.87493 2.03711 1.91276 1.89436 1.83341 1.89966 1.88066 1.92677 1.97289 1.88297 1.91329 1.90226 1.86326 1.96536 1.91195 1.85237 1.91710 1.93803 1.87602 1.94530 1.91627 1.91506 1.88184 1.93985 1.86338 1.80508 1.91299 1.89773 1.94041 1.96472 1.93761 1.96987 1.85386 1.86820 1.98353 1.89870 1.88453 0.60421 2.61908 -1.31033 3.00324 0.93262 -1.18832 -2.51574 -0.53684 1.75646 -1.91129 2.18725 0.17714 -2.14035 2.06736 -0.09068 -1.65745 2.62258 0.42828 -2.95186 -0.84007 1.21079 0.69384 2.80563 -1.42670 -1.64369 2.55928 0.50965 0.99400 -1.08620 -3.13584 2.90084 -1.22412 0.81779 -0.96174 1.19649 -3.04479 -2.73571 1.39732 -0.65875 1.12538 -1.02477 -3.08084 -1.03619 -3.12963 1.12618 1.14178 -0.95166 -2.97904 -3.09648 1.09326 -0.93411 -2.40988 1.69603 -0.36122 1.70680 -0.47047 -2.52772 -0.36135 -2.53862 1.68731 1.06695 -1.07191 -3.09236 -3.09383 1.05050 -0.96996 -1.08367 3.06066 1.04021 1.04255 -1.04143 -3.08425 -3.05621 1.14300 -0.89982 -1.02265 -3.10663 1.13373 2.93369 -1.29797 0.88855 -1.21354 0.83799 3.02451 0.85918 2.91070 -1.18596 1.27727 -2.89346 -0.79348 -2.90161 -0.78915 1.31083 -0.86497 1.24749 -2.93572 -0.00012 0.00007 0.00000 -0.00011 -0.00001 -0.00015 0.00022 -0.00001 0.00007 -0.00009 0.00000 0.00025 0.00013 0.00013 0.00002 0.00004 -0.00007 0.00000 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00057 -0.00041 -0.00003 0.00005 -0.00010 0.00005 0.00010 -0.00004 0.00001 0.00000 -0.00001 -0.00011 0.00010 0.00001 0.00005 0.00015 0.00047 -0.00029 -0.00008 0.00009 -0.00020 0.00011 0.00000 -0.00015 0.00015 0.00013 -0.00013 0.00000 -0.00031 -0.00004 0.00023 0.00007 0.00011 -0.00004 -0.00011 -0.00011 0.00018 0.00015 -0.00010 -0.00001 0.00055 -0.00016 -0.00017 -0.00030 0.00000 0.00007 0.00017 0.00006 -0.00016 -0.00022 0.00012 0.00003 0.00075 -0.00018 -0.00028 -0.00023 -0.00020 0.00011 0.00063 -0.00014 -0.00024 -0.00029 -0.00009 0.00011 -0.00057 0.00024 0.00014 0.00009 0.00013 -0.00005 0.00056 -0.00014 -0.00023 -0.00021 -0.00006 0.00006 -0.00004 0.00002 -0.00011 -0.00003 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-0.00005 -0.00012 -0.00001 -0.00012 0.00003 0.00003 0.00010 -0.00002 0.00000 0.00004 -0.00016 -0.00037 0.00012 -0.00006 0.00008 0.00005 0.00018 -0.00009 -0.00006 -0.00008 0.00015 0.00008 0.00000 -0.00019 0.00008 0.00011 -0.00005 0.00000 0.00006 -0.00002 0.00018 0.00006 -0.00009 -0.00007 -0.00006 0.00014 -0.00008 -0.00012 0.00003 -0.00013 0.00015 -0.00039 0.00037 0.00022 -0.00015 -0.00011 0.00006 0.00005 -0.00003 0.00009 -0.00018 0.00009 -0.00001 0.00128 0.00097 0.00168 0.00097 0.00118 0.00074 -0.00195 -0.00214 -0.00179 0.00114 0.00136 0.00134 0.00119 0.00030 0.00079 -0.00109 -0.00119 -0.00134 -0.00085 -0.00077 -0.00091 -0.00235 -0.00227 -0.00241 -0.00070 -0.00080 -0.00072 0.00069 0.00060 0.00068 -0.00102 -0.00109 -0.00084 -0.00085 -0.00092 -0.00067 -0.00145 -0.00130 -0.00150 -0.00168 -0.00153 -0.00173 -0.00118 -0.00133 -0.00116 -0.00104 -0.00119 -0.00102 -0.00110 -0.00125 -0.00108 0.00202 0.00206 0.00176 0.00190 0.00194 0.00164 0.00194 0.00198 0.00168 0.00094 0.00094 0.00088 0.00092 0.00092 0.00086 0.00104 0.00104 0.00098 0.00044 0.00036 0.00029 0.00037 0.00029 0.00022 0.00042 0.00034 0.00027 -0.00122 -0.00108 -0.00120 -0.00106 -0.00092 -0.00104 -0.00123 -0.00109 -0.00121 -0.00024 -0.00037 -0.00044 -0.00023 -0.00036 -0.00043 -0.00010 -0.00023 -0.00030 4.81516 3.54332 4.71078 3.54837 3.50683 3.03464 3.16300 3.38922 3.06328 3.08750 1.93102 2.05663 2.78664 2.73565 1.93557 2.78989 2.78392 1.94228 2.91729 2.93893 2.09089 2.08937 2.09278 2.09893 2.11276 2.08952 2.99321 2.09687 2.08831 2.91385 2.10749 2.09293 2.92334 2.09055 2.09870 2.91267 2.09911 2.08964 2.08555 2.07925 2.08439 2.10647 1.73837 1.66123 1.70980 1.98927 1.99037 1.90943 1.82145 2.00810 1.81789 1.89579 1.96861 1.86128 1.86087 2.04232 1.86750 1.96248 2.12094 2.02706 2.02669 2.06771 1.99355 1.98962 1.97380 1.91810 1.85879 1.93919 1.87889 1.89115 1.96299 1.88186 1.95457 1.91359 1.88032 1.86814 1.94541 1.95347 1.85504 1.91963 1.91250 1.87511 2.03702 1.91270 1.89427 1.83356 1.89975 1.88066 1.92658 1.97297 1.88308 1.91324 1.90226 1.86332 1.96534 1.91213 1.85244 1.91701 1.93796 1.87597 1.94544 1.91619 1.91495 1.88187 1.93973 1.86353 1.80470 1.91336 1.89796 1.94026 1.96461 1.93768 1.96992 1.85383 1.86829 1.98335 1.89879 1.88452 0.60549 2.62005 -1.30865 3.00421 0.93380 -1.18758 -2.51769 -0.53898 1.75467 -1.91014 2.18860 0.17848 -2.13916 2.06766 -0.08989 -1.65854 2.62139 0.42693 -2.95270 -0.84083 1.20989 0.69149 2.80336 -1.42911 -1.64440 2.55849 0.50893 0.99470 -1.08560 -3.13516 2.89982 -1.22521 0.81695 -0.96258 1.19557 -3.04545 -2.73716 1.39603 -0.66025 1.12370 -1.02630 -3.08257 -1.03737 -3.13096 1.12502 1.14074 -0.95285 -2.98005 -3.09758 1.09202 -0.93519 -2.40786 1.69810 -0.35946 1.70870 -0.46853 -2.52609 -0.35941 -2.53664 1.68899 1.06788 -1.07097 -3.09149 -3.09291 1.05142 -0.96909 -1.08263 3.06170 1.04119 1.04298 -1.04108 -3.08397 -3.05584 1.14329 -0.89960 -1.02223 -3.10629 1.13400 2.93247 -1.29905 0.88735 -1.21460 0.83707 3.02346 0.85794 2.90961 -1.18718 1.27703 -2.89383 -0.79392 -2.90184 -0.78951 1.31040 -0.86507 1.24726 -2.93602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000747 0.000164 0.008666 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.031206e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 6 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 3 20 4 21 5 7 8 6 9 10 42 43 14 16 32 15 17 33 14 15 22 23 24 25 26 27 18 28 29 19 30 31 20 34 35 21 36 37 38 39 40 41 2.5477 1.8752 2.4936 1.8778 1.856 1.6059 1.6732 1.794 1.621 1.6337 1.0218 1.0876 1.4747 1.4477 1.0243 1.4764 1.4733 1.0278 1.5438 1.5551 1.1065 1.1057 1.1074 1.1107 1.118 1.1057 1.5841 1.1096 1.1051 1.5419 1.1152 1.1075 1.5468 1.1063 1.1106 1.5413 1.1108 1.1058 1.1036 1.1003 1.103 1.1147 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 1 5 5 7 2 2 2 6 6 9 3 4 14 14 16 15 15 17 14 14 14 15 15 22 11 11 11 13 13 24 12 12 12 13 13 26 11 11 11 18 18 28 12 12 12 19 19 30 16 16 16 20 20 34 17 17 17 21 21 36 1 1 1 18 18 38 2 2 2 19 19 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 20 21 5 7 8 7 8 8 6 9 10 9 10 10 42 43 16 32 32 17 33 33 15 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 20 34 35 34 35 35 21 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 99.6088 95.1581 97.991 113.9122 114.0509 109.4257 104.366 115.0665 104.2181 108.5931 112.7882 106.6379 106.5998 117.0218 106.9818 112.3835 121.5208 116.1353 116.0913 118.4424 114.226 114.0096 113.0759 109.9021 106.508 111.1079 107.6593 108.3529 112.4695 107.817 111.9897 109.641 107.7323 107.0453 111.4848 111.9181 106.2892 109.9819 109.5753 107.4256 116.7177 109.5932 108.5385 105.0467 108.8428 107.7536 110.3961 113.0384 107.8865 109.6237 108.9916 106.7569 112.6067 109.5466 106.1332 109.8419 111.0409 107.4883 111.4575 109.7941 109.7251 107.8214 111.1454 106.7638 103.4236 109.6063 108.7322 111.1772 112.5701 111.017 112.8653 106.2184 107.04 113.6478 108.7875 107.9758 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 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 20 20 20 3 3 3 21 21 21 4 4 4 1 7 8 2 9 10 16 16 16 32 32 32 14 14 14 32 32 32 17 17 17 33 33 33 15 15 15 33 33 33 15 15 15 22 22 22 23 23 23 14 14 14 22 22 22 23 23 23 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 16 16 16 34 34 34 35 35 35 17 17 17 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 3 3 20 20 20 4 4 4 21 21 21 5 5 5 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 7 8 18 38 39 6 9 10 19 40 41 42 42 42 43 43 43 13 24 25 13 24 25 18 28 29 18 28 29 13 26 27 13 26 27 19 30 31 19 30 31 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 20 34 35 20 34 35 20 34 35 21 36 37 21 36 37 21 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 34.6188 150.0623 -75.0764 172.0732 53.4351 -68.0856 -144.1413 -30.7586 100.6377 -109.5086 125.32 10.1494 -122.633 118.4512 -5.1955 -94.9649 150.263 24.5384 -169.129 -48.1323 69.3733 39.7541 160.7507 -81.7437 -94.1767 146.6362 29.201 56.9521 -62.235 -179.6701 166.2058 -70.1368 46.8559 -55.1035 68.5539 -174.4534 -156.7449 80.0608 -37.7438 64.4795 -58.7149 -176.5194 -59.3693 -179.3148 64.5251 65.4195 -54.526 -170.6862 -177.4152 62.6393 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-0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 360.3660999999999 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74114 1.22721 0.97884 1.00695 1.10675 0.83589 1.80948 1.78825 1.79807 0.20826 0.21186 0.21038 0.85304 0.57498 0.70321 0.80543 0.37303 0.55271 0.74115 1.22716 0.97972 1.00571 1.10261 0.83162 1.79594 1.80885 1.79029 0.21123 0.20888 0.21188 0.66993 0.83835 0.59462 0.50814 0.82993 0.41737 0.74098 1.22749 0.97521 1.00737 1.16299 0.46379 1.79998 1.80079 1.79770 0.20800 0.20783 0.20852 0.74570 0.75671 0.71962 0.33727 0.52041 0.35301 0.74097 1.22749 0.97563 1.00674 1.15181 0.46950 1.79929 1.79816 1.79995 0.20806 0.20871 0.20850 0.73619 0.71809 0.74346 0.27641 0.36808 0.51564 1.13233 0.85949 0.93699 0.93119 1.06916 1.28843 1.10775 0.31977 0.54856 0.42219 1.13234 0.85945 0.93768 0.93942 1.03298 1.16539 1.25972 0.27767 0.47228 0.52410 1.13254 0.85899 0.96439 1.00205 1.07547 1.23228 1.10669 0.34778 0.42116 0.35651 1.13250 0.85907 0.95200 0.99493 1.10953 1.10850 1.21185 0.36528 0.35247 0.47354 1.13252 0.85903 0.95802 1.02513 1.00275 1.22540 1.18698 0.28886 0.43855 0.42505 1.13246 0.85912 0.94482 1.03057 1.20114 1.03598 1.19704 0.42598 0.29172 0.44894 1.15945 0.83092 0.84038 0.77521 0.90384 0.91283 1.20234 0.10745 0.09467 0.47263 1.15952 0.83077 0.84265 0.79944 1.10314 0.96259 0.93644 0.33850 0.20217 0.16903 1.17428 0.81416 0.72535 0.62686 0.88385 0.92159 0.85954 0.13517 0.20764 0.08046 1.17435 0.81415 0.72997 0.66023 0.91920 0.79839 0.90181 0.16268 0.07829 0.20556 1.17436 0.81419 0.73397 0.62302 0.94640 0.78076 0.88818 0.22605 0.05069 0.07638 1.17436 0.81425 0.73197 0.64155 0.79983 0.91987 0.89634 0.06749 0.20275 0.16562 1.17435 0.81423 0.73024 0.61673 0.94526 0.88907 0.78570 0.23943 0.10564 0.05390 1.17430 0.81418 0.72610 0.60852 0.91363 0.85197 0.89663 0.12218 0.07192 0.15232 1.17428 0.81422 0.72349 0.59515 0.90380 0.85680 0.90524 0.18920 0.05951 0.16576 1.17430 0.81406 0.72014 0.82983 0.95483 0.90524 0.80271 0.27136 0.10928 0.10965 1.17427 0.81417 0.71666 0.77315 0.82451 0.91316 0.93586 0.11450 0.20553 0.25761 0.51610 0.28536 0.50894 0.26489 0.51830 0.27000 0.50814 0.23289 0.51730 0.28794 0.51111 0.24813 0.51381 0.27129 0.51463 0.28240 0.51482 0.28600 0.50977 0.26021 0.51190 0.23491 0.50204 0.21909 0.50426 0.25664 0.51323 0.26657 0.51206 0.27445 0.51158 0.26631 0.49075 0.17066 0.50670 0.18804 0.50650 0.20920 0.49911 0.18764 0.47120 0.11824 0.46404 0.12335 -0.3841 3.9539 0.0864 3.9734 -141.9673 -152.8764 -156.9025 -1.8499 -16.3384 -13.6589 8.6147 -2.2943 -6.3204 -1.8499 -16.3384 -13.6589 58.5719 113.8807 -67.7383 15.3857 3.1222 -55.8301 -14.8545 30.3198 -25.5147 39.8181 -3830.8972 -3815.5490 -1803.6755 -232.0699 -189.0866 -159.9862 360.6587 -3.6326 498.4370 -1293.4741 -1036.5376 -918.6885 172.0718 -34.7321 -42.3464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3660999999999 AuxInfo=1/0/N:13,18,19,14,15,16,17,20,21,11,12,1,2;5,7,8,3;6,9,10,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13);2*(2,3)/CRV:12.1,13.1;2*2.1,3.1,4.3/rA:43S1S1S3S3OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;;;;s11s13;s12s13;s11;s12;s16;s17;s1s18;s2s19;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.509141 0.000000 2.547739 6.423970 0.000000 5.347888 2.493634 4.499725 0.000000 3.354175 6.112351 1.856015 3.907522 0.000000 4.946042 3.410906 3.309957 1.794019 2.793411 0.000000 3.519481 7.721146 1.605913 5.956351 2.829549 4.529823 0.000000 3.572843 5.145828 1.673198 3.698341 2.790235 2.488837 2.766831 0.000000 6.032736 3.379901 5.332547 1.621044 4.194306 2.740738 6.727160 4.920492 0.000000 4.358070 3.470297 4.222219 1.633694 4.074514 2.749922 5.807668 3.531388 2.775452 0.000000 4.910974 6.864852 6.337683 4.938529 5.833448 6.058243 7.812532 6.568253 4.777112 3.886992 0.000000 7.765360 4.066390 7.918448 3.866326 7.289825 5.658974 9.496248 7.238977 3.667697 3.804714 4.476078 0.000000 6.663152 5.669762 7.314917 4.266074 6.445765 5.810977 8.863252 7.176957 3.606985 3.899233 2.509597 2.505989 0.000000 5.356384 6.096364 6.234667 4.141580 5.365451 5.352529 7.729004 6.390572 3.589796 3.554477 1.474688 3.755387 1.543763 0.000000 6.732433 4.819615 7.292761 3.893223 6.736769 5.604423 8.893361 6.839189 3.762830 3.321252 3.049389 1.476401 1.555119 2.585253 0.000000 4.171193 7.845561 6.007011 5.699182 5.623954 6.471803 7.328399 6.564921 5.616199 4.580747 1.447652 5.874899 3.869989 2.550024 4.463635 0.000000 8.128799 3.413702 8.096854 3.995343 7.726850 5.714573 9.647127 7.143157 4.287382 3.923275 5.460052 1.473253 3.868159 4.932864 2.534194 6.793262 0.000000 2.693667 7.667879 4.809753 5.473304 4.833767 5.905660 6.058397 5.456168 5.761815 4.210590 2.582047 6.479669 4.874201 3.525784 5.148505 1.584066 7.144259 0.000000 9.033887 2.854958 8.595045 4.223171 8.118413 5.781363 10.063978 7.511039 4.411576 4.682335 6.721302 2.476160 4.889296 5.968594 3.819207 8.031821 1.541923 8.333401 0.000000 1.875246 6.686980 3.406243 4.354361 3.306088 4.495494 4.755014 4.104698 4.716426 3.327972 3.151874 6.217817 4.848048 3.489921 5.102459 2.604911 6.812139 1.546788 7.789463 0.000000 8.474965 1.877781 7.698656 3.253647 7.060037 4.628488 9.090122 6.649070 3.320820 4.202924 6.694347 2.971172 4.898114 5.736946 4.147021 7.889955 2.547902 8.087054 1.541283 7.292024 0.000000 7.436225 6.659056 8.293106 5.369400 7.413964 6.912247 9.826996 8.226328 4.651420 4.947058 2.816083 3.091763 1.106454 2.184117 2.209513 4.126228 4.479390 5.369106 5.537421 5.594848 5.726864 0.000000 7.104175 5.326961 7.413440 4.025653 6.340793 5.543402 8.922326 7.238361 3.020301 4.099892 3.425064 2.490095 1.105669 2.139096 2.164280 4.670953 3.902834 5.594843 4.597495 5.313383 4.376961 1.793641 0.000000 5.746489 6.912943 6.642845 4.873690 5.561815 5.913567 8.036409 7.009675 4.048509 4.482669 2.097726 4.582492 2.181478 1.107416 3.535123 2.739449 5.865399 3.896451 6.795957 3.889455 6.464668 2.483342 2.483740 0.000000 4.730882 5.342074 5.267150 3.176934 4.348726 4.261895 6.773534 5.376920 2.712109 2.725925 2.152868 3.798623 2.158980 1.110658 2.841113 2.949041 4.805915 3.447668 5.691198 2.935224 5.228038 3.078208 2.394324 1.783537 0.000000 7.153543 5.657480 7.993645 4.875841 7.588229 6.556786 9.595569 7.551935 4.868534 4.069282 3.164744 2.159181 2.203783 3.155463 1.118027 4.558524 2.928659 5.321589 4.376689 5.569789 4.993945 2.385625 3.033520 4.070837 3.639577 0.000000 5.814627 4.303544 6.318536 3.153559 5.936023 4.783887 7.924229 5.806334 3.413232 2.293157 2.892481 2.078032 2.189363 2.595853 1.105739 4.150484 2.667475 4.509357 3.938393 4.314675 4.078726 3.051264 2.750047 3.675525 2.501481 1.792504 0.000000 4.831249 8.748766 6.901145 6.704387 6.652124 7.521319 8.165344 7.470537 6.656909 5.488887 2.098650 6.512068 4.523561 3.402964 5.049264 1.109631 7.408882 2.157124 8.741254 3.511251 8.743953 4.556374 5.429006 3.537170 3.970457 4.910230 4.834411 0.000000 4.433398 8.231049 6.111616 5.955988 5.456930 6.604975 7.339207 6.855683 5.624644 5.080057 2.081879 6.313443 4.081461 2.642621 4.985118 1.105096 7.363163 2.204826 8.490944 2.857246 8.206150 4.297699 4.700965 2.384206 3.017132 5.220697 4.764731 1.788950 0.000000 8.795644 4.340042 8.948223 5.032860 8.691147 6.730877 10.506585 7.974766 5.373606 4.755233 5.904934 2.167975 4.440585 5.577726 3.017556 7.253669 1.115207 7.651904 2.185454 7.501603 3.509337 4.849201 4.635739 6.525155 5.604660 3.000316 3.273737 7.731669 7.913622 0.000000 7.278688 2.964301 7.220766 3.391574 7.040651 5.020808 8.759787 6.198870 4.070910 3.092406 5.181962 2.097459 4.045590 4.800145 2.639208 6.395666 1.107517 6.519311 2.171542 6.118432 2.769599 4.807127 4.201837 5.819556 4.516374 3.067899 2.301085 7.043915 7.036983 1.783948 0.000000 5.104437 6.599009 6.537344 4.922897 6.258361 6.160192 8.056722 6.558091 5.014201 3.681756 1.024275 4.142005 2.682039 2.134142 2.675496 2.109291 4.936463 2.870959 6.314409 3.504337 6.472914 2.996886 3.704498 2.986074 2.667955 2.548176 2.434280 2.489385 2.988613 5.251141 4.599924 0.000000 8.644268 4.795909 8.826466 4.723411 8.075678 6.496396 10.395388 8.198700 4.265848 4.784521 4.992609 1.027791 2.740476 4.197578 2.116939 6.423959 2.111647 7.204718 2.774924 7.016982 3.385597 3.017804 2.571338 4.860422 4.406384 2.569992 2.976867 6.999929 6.780945 2.520520 2.991298 4.734140 0.000000 2.939510 7.579783 5.084685 5.609357 5.414758 6.133552 6.361607 5.482798 6.135566 4.144118 2.873194 6.417929 5.128180 3.998266 5.087039 2.214882 6.901312 1.106267 8.171256 2.185865 8.077713 5.616509 5.949237 4.581464 3.948686 5.103780 4.371723 2.480346 3.113749 7.292585 6.200915 2.758760 7.197850 0.000000 2.756893 8.697614 5.123740 6.447764 5.226240 6.696844 6.148835 6.019074 6.694857 5.241456 3.469193 7.563969 5.835329 4.424409 6.215384 2.172615 8.253371 1.110556 9.439015 2.204401 9.158952 6.243486 6.539024 4.596677 4.389721 6.348855 5.613230 2.397790 2.482597 8.748579 7.626101 3.836192 8.259786 1.787612 0.000000 9.905382 3.805704 9.518436 5.068111 8.902467 6.646981 10.993515 8.508332 4.957914 5.588842 7.185739 2.730191 5.095565 6.350960 4.195498 8.557131 2.184374 9.025701 1.110817 8.546951 2.158109 5.577203 4.702344 7.076205 6.202762 4.685781 4.570477 9.230827 8.954404 2.557533 3.093295 6.830511 2.599218 8.916751 10.124884 0.000000 9.521762 2.978302 8.995017 4.802458 8.699006 6.211628 10.418012 7.759129 5.251809 5.197958 7.528720 3.429045 5.872089 6.892143 4.668808 8.803992 2.179732 8.980878 1.105791 8.427785 2.197261 6.518873 5.658035 7.775621 6.573320 5.100792 4.663348 9.485375 9.337470 2.463703 2.536831 7.028491 3.762921 8.715993 10.087231 1.779117 0.000000 2.474561 5.626064 3.378281 3.370410 3.283869 3.732750 4.911372 3.616070 3.924529 2.228828 3.014855 5.312188 4.288865 3.159650 4.306280 2.985208 5.796117 2.200892 6.742625 1.103628 6.263756 5.161255 4.717269 3.813311 2.438204 4.852830 3.412181 3.938668 3.403460 6.514418 5.060882 3.164063 6.174748 2.469017 3.115352 7.541998 7.347716 0.000000 2.460174 6.930221 3.533426 4.469756 2.894163 4.495357 4.765023 4.451732 4.497544 3.797270 3.394881 6.442056 4.848496 3.398209 5.392094 2.818380 7.191502 2.215773 8.058462 1.100297 7.417603 5.577720 5.149295 3.510701 2.798387 5.978187 4.733546 3.810572 2.633391 7.966308 6.602770 4.001229 7.155935 3.116458 2.631075 8.739673 8.785660 1.816498 0.000000 9.344717 2.428924 8.365966 4.017387 7.630263 5.146546 9.670753 7.304234 3.900916 5.169432 7.664627 3.892870 5.749647 6.609678 5.139444 8.847744 3.518874 9.061806 2.226210 8.192754 1.103011 6.531454 5.088002 7.238881 6.083284 5.993811 5.140999 9.729002 9.087606 4.377963 3.836707 7.504814 4.110589 9.106563 10.115324 2.456279 2.664443 7.190204 8.232857 0.000000 7.955152 2.448553 7.308342 2.826851 6.472261 4.328182 8.735235 6.470590 2.445343 3.817548 5.905387 2.499780 4.004696 4.817022 3.533745 7.094985 2.668645 7.409444 2.173657 6.625798 1.114712 4.858905 3.366574 5.458191 4.327278 4.509377 3.552509 7.978880 7.315449 3.732104 2.929701 5.815890 2.892903 7.519852 8.460838 2.583993 3.097485 5.662953 6.641708 1.793913 0.000000 4.033993 5.200245 2.365746 3.101283 1.021828 1.869950 3.447804 2.651433 3.413095 3.603416 5.871796 6.670370 6.102356 5.226759 6.298570 5.913140 7.039894 5.262370 7.294673 3.728284 6.157920 7.129039 5.882570 5.510501 4.140803 7.226151 5.517685 6.984345 5.805656 8.048671 6.388093 6.230246 7.449644 5.763632 5.821924 8.073821 7.861692 3.406691 3.392360 6.674274 5.611944 0.000000 4.334122 3.902710 2.586932 2.426376 2.721524 1.087569 3.819938 1.441289 3.643809 2.784423 6.190325 6.184832 6.313151 5.729567 5.986252 6.457870 6.120028 5.649484 6.327758 4.246401 5.331972 7.404957 6.212829 6.359447 4.660163 6.828705 5.037579 7.452065 6.694358 7.049728 5.277584 6.208286 7.099863 5.760450 6.383078 7.279803 6.646327 3.523963 4.438082 5.932993 5.131735 2.080283 0.000000 0.2656788 0.1448175 0.1032341 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= 276 277 277 277 277 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 17391 NPrTT= 83124 LenC2= 14371 LenP2D= 41452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.62D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2506.16241301366 -2505.64939768833 0.513015325325 -2506.73933687727 -1.089939188934 -2507.11635601569 -0.377019138425 -2507.17383993250 -0.057483916813 -2507.23419334743 -0.060353414927 -2507.23803236793 -0.003839020497 -2507.23920164218 -0.001169274256 -2507.23930464313 -0.000103000942 -2507.23931689143 -0.000012248307 -2507.23910409244 0.000212798992 -2507.23910304045 0.000001051987 -2507.23910471404 -0.000001673585 -2507.23910498470 -0.000000270667 -2507.23910513154 -0.000000146833 -2507.23910514144 -0.000000009903 -2507.23910514244 -0.000000001004 -2507.23910514244 0.000000000007 -2507.23910514248 -0.000000000047 -2507.23910514 19 2.502493272719e+03 -1.170012352659e+04 3.804115719854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51098922e-01 1.55557677e+00 3.39744928e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 8 8 8 8 8 8 7 7 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 -0.020766801 0.074123824 0.036013342 0.029267930 -0.028236584 0.084951536 -0.008387534 0.077226591 -0.071816825 0.047811728 -0.055832220 0.050655077 0.011079255 0.015728261 -0.064690318 0.019920306 -0.053645753 -0.041028057 0.143713803 -0.049540247 0.156665338 -0.093842523 -0.117871178 -0.031151930 -0.169764275 -0.058167754 -0.070114695 0.058858930 0.169577814 -0.051701879 0.010965498 -0.004266602 -0.011282771 -0.012964654 0.018215931 0.019198069 -0.000129786 -0.004085155 -0.006931180 0.003504659 -0.005086211 0.003807956 0.010134113 -0.005503318 0.001345702 -0.007894291 0.007498042 0.008075804 0.005515742 0.003479161 -0.002178881 0.002996892 0.015775735 0.007371057 -0.011905401 0.004648809 0.014556798 -0.016868111 -0.012885549 -0.032381714 -0.018522952 -0.010980611 -0.003970098 -0.000363567 0.002263309 -0.001740875 0.001486815 0.000879397 0.002547995 -0.000410068 0.001236199 -0.003777409 -0.019288957 0.010052502 -0.004001185 -0.001768896 -0.001654879 0.003895667 -0.006663802 -0.001504153 -0.001698338 -0.000703487 -0.003830558 0.001133536 0.000664796 -0.001884496 -0.002413099 -0.001841145 0.000822622 -0.000650381 -0.004175891 -0.002431394 -0.002583188 -0.005627535 0.004070728 -0.000301770 -0.000276817 -0.000791606 -0.001409543 0.000224418 -0.000038115 -0.006349161 0.002414047 -0.001357500 -0.000340913 0.000442097 0.000205050 -0.000850367 -0.000190834 0.001062530 -0.001900886 0.020867153 0.008716304 0.013185932 0.001025458 0.001148131 0.003693584 0.002100017 0.001908475 -0.001971261 0.005852486 0.002424397 0.001064419 0.018081783 -0.007834387 0.002944717 0.005429404 0.006364459 0.006130196 0.169764275 0.038820288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2507.48223381928 -2507.48224323321 -0.000009413923 -2507.48195089518 0.000292338026 -2507.48221932622 -0.000268431043 -2507.48219393709 0.000025389130 -2507.48224975600 -0.000055818906 -2507.48225316399 -0.000003407993 -2507.48225318052 -0.000000016530 -2507.48225318790 -0.000000007379 -2507.48225318836 -0.000000000464 -2507.48225318865 -0.000000000289 -2507.48225318870 -0.000000000044 -2507.48225318871 -0.000000000009 -2507.48225318875 -0.000000000043 -2507.48225319 14 2.498883353161e+03 -1.109408802233e+04 3.503434785425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.316831 -88.302174 -88.118809 -88.112319 -18.805563 -18.798720 -18.797163 -18.796596 -18.795162 -18.791747 -14.031088 -14.017680 -9.963126 -9.945839 -9.945043 -9.944972 -9.940385 -9.940350 -9.936144 -9.925282 -9.913690 -7.906888 -7.892284 -7.717504 -7.710847 -5.926841 -5.926294 -5.922866 -5.912445 -5.911698 -5.907933 -5.742004 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1.471119 1.508569 1.562825 1.647798 4.984705 5.013853 5.023101 5.044844 5.053011 5.062612 5.111518 5.112375 5.131789 5.133359 5.182058 5.201923 7.092071 7.136701 7.320961 7.329580 22.460141 22.474515 22.513380 22.557640 22.580358 22.599272 22.624014 22.629876 22.651061 31.441939 31.475586 41.354745 41.363883 41.367220 41.391763 41.444583 41.495446 191.279587 191.331196 191.548220 191.556533 121.098505 121.098349 121.096449 121.096470 29.117594 29.118672 29.118872 29.118940 29.118171 29.118462 22.048538 22.048903 15.959154 15.957163 15.958944 15.958705 15.958807 15.956402 15.957759 15.957588 15.957097 18.408145 18.408001 18.395675 18.395881 17.471022 17.475233 17.479704 17.470564 17.475729 17.480009 17.455674 17.461542 17.454614 17.462193 17.477210 17.477780 2.576677 2.609673 2.733319 2.803557 2.880240 2.914691 1.776372 1.767117 1.510344 1.592922 1.602439 1.852794 2.067346 2.525799 2.387758 2.228168 1.881415 1.870352 1.342991 1.570479 1.574671 2.056366 2.075571 1.277456 1.160419 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105.851274 105.848125 495.010349 495.067786 495.117193 495.139262 2.498883353161D+03 PT60815.600S 2018-03-26T22:26:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S S S O O O O O O N N 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 0.214539 0.226627 0.966648 1.047350 -0.615860 -0.601029 -0.497864 -0.559685 -0.542288 -0.567764 -0.299713 -0.344257 -0.428909 -0.444643 -0.314005 -0.414031 -0.354566 -0.331740 -0.387455 -0.691392 -0.729431 0.198540 0.226164 0.211702 0.258975 0.194762 0.240760 0.214892 0.202969 0.199175 0.230014 0.253184 0.278871 0.239101 0.220203 0.213490 0.222102 0.338589 0.305263 0.284298 0.313248 0.410555 0.412609 0.00000 -18.79872 -18.79716 -18.79660 -18.79516 -18.79175 -14.03109 -14.01768 -9.96313 -9.94584 -9.94504 -9.94497 -9.94039 -9.94035 -9.93614 -9.92528 -9.91369 -7.90689 -7.89228 -7.71750 -7.71085 -5.92684 -5.92629 -5.92287 -5.91245 -5.91170 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0.98355 1.01798 1.11017 1.22666 0.91443 0.43865 0.49485 0.33017 1.13284 0.85896 0.97659 1.01812 1.20343 0.87669 1.18334 0.50613 0.30333 0.49333 1.15921 0.83125 0.82680 0.70120 1.06213 1.01582 0.99553 0.29899 0.19328 0.19316 1.15930 0.83111 0.82856 0.74398 1.00948 1.04788 0.99338 0.19878 0.29182 0.21383 1.17428 0.81419 0.72420 0.62989 0.87111 0.94079 0.85318 0.12778 0.17162 0.08691 1.17433 0.81423 0.73406 0.63710 0.90035 0.81626 0.91231 0.12013 0.09234 0.18371 1.17432 0.81427 0.72870 0.64505 0.92081 0.82620 0.88574 0.18655 0.10648 0.08747 1.17436 0.81425 0.73494 0.63941 0.80082 0.90638 0.91543 0.07880 0.16166 0.17652 1.17433 0.81428 0.73183 0.62341 0.95365 0.87618 0.80055 0.23502 0.08364 0.05990 1.17442 0.81412 0.73329 0.62836 0.84041 0.85985 0.92603 0.12532 0.08173 0.16725 1.17433 0.81419 0.72774 0.60304 0.88472 0.85489 0.91118 0.14365 0.04515 0.19921 1.17434 0.81415 0.71881 0.81403 0.78814 0.89301 0.96119 0.10389 0.13335 0.29870 1.17436 0.81420 0.71796 0.80223 0.77407 0.94348 0.91704 0.11279 0.27653 0.19865 0.51385 0.27330 0.50738 0.26834 0.51505 0.25887 0.51053 0.24357 0.51368 0.28644 0.51061 0.22589 0.51109 0.24707 0.51306 0.26349 0.51231 0.27024 0.50964 0.25713 0.50012 0.19350 0.50287 0.23281 0.51064 0.25226 0.50691 0.26880 0.51060 0.27914 0.51048 0.25871 0.50169 0.17234 0.50820 0.20525 0.50800 0.19566 0.48987 0.18519 0.44915 0.15166 0.41463 0.17199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S S S O O O O O O N N 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 0.076674 0.087505 0.997915 0.987994 -0.581611 -0.620844 -0.466496 -0.583119 -0.508220 -0.552747 -0.277365 -0.318124 -0.393949 -0.384816 -0.375576 -0.402572 -0.352784 -0.350783 -0.358111 -0.699604 -0.731313 0.212851 0.224277 0.226082 0.245894 0.199879 0.263499 0.241836 0.223455 0.217447 0.233225 0.306379 0.264320 0.237094 0.224290 0.210254 0.230809 0.325966 0.286546 0.296338 0.324942 0.399190 0.413374 0.00000 -4.36208183e+00 2.08484493e+00 3.07981219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.0873 5.2991 0.7828 12.3135 -172.8303 -146.4808 -159.8372 11.0403 -5.7702 -8.3841 -13.1142 13.2353 -0.1211 11.0403 -5.7702 -8.3841 -432.5803 82.9370 -59.4531 -62.9529 4.4866 31.9908 -77.8407 18.4657 -23.6198 8.7674 -8402.9992 -3990.4732 -1683.7762 -227.5789 707.7719 -337.3361 754.1519 659.7835 768.2512 -1945.2606 -1588.2930 -952.0592 226.2076 146.8005 -119.2943 0 -2507.4822532 6.983E-9 8.144E-5 -9.750091,9.8401261,-0.0900351,8.2081747,-4.2899777,-6.2333934 C01 [X(C9H22N2O6S4)] -4.3620818 2.0848449 0.3079812 @ -0.000037815 -0.000068789 -0.000022465 -0.000018664 0.000004127 -0.000027370 0.000303071 0.000160308 -0.000282057 0.000020226 0.000092378 0.000055159 0.000004249 0.000009249 0.000033858 -0.000267724 -0.000122862 -0.000121743 -0.000139993 0.000015800 0.000066936 -0.000043484 -0.000047191 0.000234804 -0.000018373 -0.000012775 -0.000061328 -0.000022646 -0.000089400 -0.000011780 0.000024326 0.000339800 -0.000174509 0.000021546 0.000125109 0.000067298 -0.000025469 -0.000028588 -0.000014345 -0.000069339 -0.000081502 0.000151349 0.000019478 -0.000004755 0.000045035 0.000155532 -0.000034383 -0.000124965 -0.000051164 -0.000060118 -0.000042384 -0.000096245 0.000030871 0.000090922 -0.000018996 0.000073935 -0.000050006 0.000040216 -0.000080843 0.000045706 0.000048984 -0.000125988 0.000108900 -0.000002060 -0.000005728 0.000008802 0.000012350 -0.000001635 -0.000003364 0.000000070 -0.000012708 -0.000009138 0.000004395 -0.000005179 -0.000002620 -0.000004191 0.000005772 -0.000019995 -0.000010026 -0.000013007 -0.000002335 -0.000005571 -0.000011679 -0.000021003 -0.000006074 -0.000010872 -0.000004171 -0.000009396 0.000013040 -0.000003074 0.000001340 -0.000008006 0.000001307 -0.000048532 -0.000195761 0.000026015 0.000006692 -0.000004996 -0.000010618 0.000008101 -0.000012270 -0.000011175 0.000012956 0.000009632 -0.000005695 0.000006580 0.000028057 -0.000010692 0.000008035 0.000002165 0.000005670 -0.000003827 0.000017588 0.000004784 -0.000003898 0.000001575 -0.000004433 -0.000008463 0.000010701 0.000014687 -0.000004932 0.000004997 0.000001730 -0.000014359 0.000004844 -0.000013792 0.000233094 0.000089087 0.000092095 360.3660999999999 AuxInfo=1/0/N:13,18,19,14,15,16,17,20,21,11,12,1,2;5,7,8,3;6,9,10,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13);2*(2,3)/CRV:12.1,13.1;2*2.1,3.1,4.3/rA:43S1S1S3S3OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;;;;s11s13;s12s13;s11;s12;s16;s17;s1s18;s2s19;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000283996 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C9H22N2O6S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3660999999999 0 1 AuxInfo=1/0/N:13,18,19,14,15,16,17,20,21,11,12,1,2;5,7,8,3;6,9,10,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13);2*(2,3)/CRV:12.1,13.1;2*2.1,3.1,4.3/rA:43S1S1S3S3OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;;;;s11s13;s12s13;s11;s12;s16;s17;s1s18;s2s19;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2856.inp" -scrdir="/scratch/" chk=000283996-Freq.chk nprocshared=4 mem=7GB #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 000283996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 32 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000103 0.079661 0.026018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.885786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2584.2876151515 286 640 286 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3660999999999 AuxInfo=1/0/N:13,18,19,14,15,16,17,20,21,11,12,1,2;5,7,8,3;6,9,10,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13);2*(2,3)/CRV:12.1,13.1;2*2.1,3.1,4.3/rA:43S1S1S3S3OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;;;;s11s13;s12s13;s11;s12;s16;s17;s1s18;s2s19;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.509141 0.000000 2.547738 6.423969 0.000000 5.347888 2.493634 4.499724 0.000000 3.354175 6.112350 1.856015 3.907522 0.000000 4.946042 3.410906 3.309957 1.794019 2.793411 0.000000 3.519481 7.721145 1.605913 5.956351 2.829549 4.529822 0.000000 3.572843 5.145828 1.673199 3.698341 2.790235 2.488837 2.766832 0.000000 6.032736 3.379901 5.332547 1.621044 4.194306 2.740737 6.727160 4.920492 0.000000 4.358071 3.470297 4.222219 1.633693 4.074514 2.749922 5.807668 3.531388 2.775452 0.000000 4.910974 6.864853 6.337683 4.938529 5.833448 6.058243 7.812532 6.568254 4.777113 3.886993 0.000000 7.765361 4.066390 7.918448 3.866327 7.289826 5.658974 9.496248 7.238977 3.667697 3.804714 4.476079 0.000000 6.663152 5.669762 7.314917 4.266073 6.445764 5.810976 8.863251 7.176956 3.606985 3.899232 2.509597 2.505989 0.000000 5.356384 6.096365 6.234667 4.141580 5.365451 5.352529 7.729004 6.390572 3.589797 3.554477 1.474688 3.755387 1.543763 0.000000 6.732433 4.819615 7.292761 3.893223 6.736768 5.604422 8.893361 6.839189 3.762830 3.321252 3.049390 1.476402 1.555118 2.585252 0.000000 4.171193 7.845561 6.007010 5.699182 5.623954 6.471802 7.328399 6.564921 5.616199 4.580747 1.447652 5.874900 3.869989 2.550024 4.463635 0.000000 8.128800 3.413702 8.096854 3.995343 7.726850 5.714573 9.647127 7.143157 4.287382 3.923275 5.460052 1.473253 3.868159 4.932864 2.534194 6.793262 0.000000 2.693667 7.667879 4.809753 5.473304 4.833767 5.905659 6.058397 5.456168 5.761815 4.210590 2.582046 6.479669 4.874200 3.525784 5.148504 1.584066 7.144258 0.000000 9.033887 2.854958 8.595046 4.223171 8.118413 5.781363 10.063978 7.511038 4.411576 4.682335 6.721302 2.476160 4.889296 5.968594 3.819207 8.031821 1.541923 8.333401 0.000000 1.875246 6.686979 3.406242 4.354360 3.306088 4.495493 4.755014 4.104698 4.716426 3.327971 3.151874 6.217817 4.848047 3.489920 5.102459 2.604911 6.812139 1.546788 7.789463 0.000000 8.474965 1.877781 7.698656 3.253648 7.060037 4.628488 9.090122 6.649070 3.320820 4.202924 6.694348 2.971172 4.898115 5.736947 4.147021 7.889955 2.547902 8.087054 1.541283 7.292024 0.000000 7.436224 6.659056 8.293105 5.369400 7.413964 6.912246 9.826996 8.226328 4.651420 4.947057 2.816083 3.091763 1.106454 2.184117 2.209513 4.126227 4.479390 5.369105 5.537421 5.594847 5.726864 0.000000 7.104175 5.326961 7.413440 4.025653 6.340794 5.543402 8.922326 7.238361 3.020302 4.099892 3.425064 2.490095 1.105669 2.139097 2.164279 4.670953 3.902833 5.594842 4.597495 5.313383 4.376962 1.793641 0.000000 5.746490 6.912943 6.642845 4.873690 5.561815 5.913567 8.036409 7.009675 4.048510 4.482669 2.097725 4.582493 2.181478 1.107416 3.535123 2.739449 5.865399 3.896450 6.795957 3.889455 6.464669 2.483341 2.483740 0.000000 4.730882 5.342075 5.267150 3.176934 4.348726 4.261895 6.773534 5.376920 2.712110 2.725926 2.152868 3.798623 2.158979 1.110658 2.841112 2.949041 4.805916 3.447668 5.691198 2.935223 5.228039 3.078207 2.394324 1.783537 0.000000 7.153543 5.657479 7.993644 4.875841 7.588229 6.556786 9.595569 7.551935 4.868534 4.069281 3.164745 2.159181 2.203783 3.155463 1.118027 4.558524 2.928658 5.321589 4.376689 5.569789 4.993944 2.385626 3.033519 4.070837 3.639577 0.000000 5.814626 4.303544 6.318536 3.153559 5.936022 4.783887 7.924228 5.806333 3.413232 2.293157 2.892481 2.078033 2.189363 2.595853 1.105739 4.150484 2.667475 4.509356 3.938393 4.314674 4.078727 3.051264 2.750047 3.675525 2.501481 1.792504 0.000000 4.831249 8.748766 6.901144 6.704386 6.652124 7.521319 8.165344 7.470537 6.656909 5.488887 2.098649 6.512069 4.523561 3.402963 5.049264 1.109631 7.408882 2.157124 8.741254 3.511251 8.743953 4.556374 5.429006 3.537170 3.970457 4.910230 4.834411 0.000000 4.433398 8.231049 6.111615 5.955987 5.456930 6.604974 7.339207 6.855683 5.624644 5.080057 2.081878 6.313444 4.081460 2.642621 4.985118 1.105095 7.363163 2.204825 8.490943 2.857245 8.206151 4.297699 4.700965 2.384206 3.017131 5.220697 4.764731 1.788950 0.000000 8.795644 4.340043 8.948223 5.032860 8.691147 6.730877 10.506585 7.974766 5.373606 4.755233 5.904934 2.167975 4.440585 5.577726 3.017557 7.253669 1.115206 7.651903 2.185454 7.501602 3.509337 4.849201 4.635739 6.525155 5.604660 3.000316 3.273738 7.731669 7.913622 0.000000 7.278688 2.964301 7.220766 3.391574 7.040651 5.020808 8.759787 6.198869 4.070911 3.092406 5.181963 2.097460 4.045590 4.800145 2.639209 6.395666 1.107517 6.519311 2.171542 6.118432 2.769599 4.807128 4.201838 5.819557 4.516375 3.067899 2.301086 7.043915 7.036983 1.783948 0.000000 5.104436 6.599009 6.537343 4.922897 6.258360 6.160192 8.056721 6.558091 5.014201 3.681755 1.024275 4.142006 2.682039 2.134141 2.675496 2.109291 4.936463 2.870958 6.314409 3.504336 6.472914 2.996886 3.704498 2.986074 2.667955 2.548177 2.434280 2.489385 2.988612 5.251142 4.599924 0.000000 8.644269 4.795910 8.826467 4.723412 8.075678 6.496397 10.395388 8.198701 4.265849 4.784522 4.992610 1.027791 2.740476 4.197578 2.116939 6.423959 2.111648 7.204718 2.774925 7.016982 3.385598 3.017803 2.571338 4.860422 4.406384 2.569992 2.976868 6.999928 6.780945 2.520520 2.991299 4.734140 0.000000 2.939511 7.579783 5.084685 5.609357 5.414759 6.133552 6.361608 5.482798 6.135566 4.144118 2.873194 6.417930 5.128180 3.998266 5.087039 2.214883 6.901312 1.106267 8.171256 2.185865 8.077713 5.616509 5.949237 4.581464 3.948686 5.103780 4.371723 2.480346 3.113750 7.292585 6.200915 2.758759 7.197850 0.000000 2.756894 8.697614 5.123740 6.447764 5.226241 6.696844 6.148835 6.019075 6.694857 5.241457 3.469194 7.563970 5.835329 4.424409 6.215384 2.172615 8.253371 1.110557 9.439015 2.204401 9.158953 6.243487 6.539024 4.596678 4.389721 6.348856 5.613230 2.397790 2.482598 8.748579 7.626102 3.836192 8.259787 1.787613 0.000000 9.905382 3.805704 9.518436 5.068112 8.902466 6.646981 10.993515 8.508332 4.957914 5.588842 7.185739 2.730191 5.095565 6.350960 4.195498 8.557131 2.184373 9.025701 1.110817 8.546951 2.158109 5.577203 4.702344 7.076205 6.202762 4.685780 4.570477 9.230827 8.954404 2.557532 3.093295 6.830511 2.599218 8.916750 10.124884 0.000000 9.521762 2.978303 8.995018 4.802458 8.699006 6.211628 10.418012 7.759129 5.251809 5.197958 7.528721 3.429045 5.872089 6.892143 4.668808 8.803992 2.179732 8.980878 1.105791 8.427785 2.197261 6.518873 5.658035 7.775621 6.573320 5.100791 4.663349 9.485375 9.337470 2.463703 2.536831 7.028492 3.762921 8.715993 10.087232 1.779117 0.000000 2.474562 5.626063 3.378281 3.370409 3.283869 3.732750 4.911371 3.616069 3.924529 2.228828 3.014855 5.312189 4.288864 3.159649 4.306280 2.985209 5.796117 2.200892 6.742625 1.103627 6.263755 5.161254 4.717269 3.813311 2.438204 4.852830 3.412180 3.938668 3.403460 6.514418 5.060882 3.164063 6.174748 2.469018 3.115352 7.541998 7.347716 0.000000 2.460174 6.930221 3.533426 4.469756 2.894163 4.495357 4.765023 4.451732 4.497544 3.797271 3.394881 6.442057 4.848496 3.398209 5.392094 2.818380 7.191502 2.215773 8.058463 1.100297 7.417604 5.577719 5.149296 3.510701 2.798388 5.978187 4.733546 3.810572 2.633391 7.966309 6.602770 4.001229 7.155936 3.116458 2.631075 8.739673 8.785661 1.816499 0.000000 9.344718 2.428924 8.365967 4.017387 7.630263 5.146546 9.670753 7.304234 3.900916 5.169432 7.664628 3.892870 5.749647 6.609678 5.139444 8.847744 3.518874 9.061806 2.226210 8.192754 1.103011 6.531454 5.088002 7.238881 6.083284 5.993810 5.141000 9.729002 9.087606 4.377963 3.836707 7.504814 4.110590 9.106563 10.115325 2.456279 2.664443 7.190204 8.232858 0.000000 7.955152 2.448553 7.308342 2.826851 6.472261 4.328181 8.735234 6.470589 2.445343 3.817548 5.905388 2.499780 4.004696 4.817022 3.533745 7.094985 2.668646 7.409444 2.173657 6.625797 1.114712 4.858904 3.366574 5.458191 4.327278 4.509376 3.552509 7.978880 7.315448 3.732104 2.929701 5.815890 2.892904 7.519852 8.460838 2.583993 3.097485 5.662953 6.641708 1.793913 0.000000 4.033994 5.200244 2.365746 3.101282 1.021828 1.869949 3.447804 2.651433 3.413094 3.603416 5.871796 6.670370 6.102356 5.226759 6.298569 5.913140 7.039894 5.262369 7.294672 3.728284 6.157920 7.129038 5.882569 5.510501 4.140803 7.226150 5.517684 6.984345 5.805656 8.048670 6.388093 6.230245 7.449644 5.763632 5.821924 8.073821 7.861692 3.406691 3.392361 6.674273 5.611943 0.000000 4.334122 3.902709 2.586933 2.426376 2.721524 1.087569 3.819938 1.441290 3.643809 2.784423 6.190325 6.184832 6.313150 5.729566 5.986252 6.457870 6.120028 5.649484 6.327757 4.246400 5.331971 7.404956 6.212829 6.359447 4.660164 6.828705 5.037578 7.452065 6.694357 7.049727 5.277583 6.208285 7.099863 5.760450 6.383079 7.279802 6.646327 3.523963 4.438082 5.932993 5.131734 2.080283 0.000000 C9H22N2O6S4 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 0 360.3660999999999 AuxInfo=1/0/N:13,18,19,14,15,16,17,20,21,11,12,1,2;5,7,8,3;6,9,10,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13);2*(2,3)/CRV:12.1,13.1;2*2.1,3.1,4.3/rA:43S1S1S3S3OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;;;;s11s13;s12s13;s11;s12;s16;s17;s1s18;s2s19;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2656788 0.1448175 0.1032341 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= 17391 NPrTT= 83124 LenC2= 14371 LenP2D= 41452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.62D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2506.26005988360 -2506.60871864403 -0.348658760427 -2502.00712262139 4.601596022640 -2506.32752946073 -4.320406839337 -2505.67780125460 0.649728206125 -2507.17365498788 -1.495853733275 -2505.37476969342 1.798885294455 -2506.96580696289 -1.591037269468 -2506.64919679831 0.316610164580 -2506.45055622050 0.198640577812 -2507.45261637258 -1.002060152087 -2507.42972994564 0.022886426947 -2506.72328901353 0.706440932106 -2506.72307009876 0.000218914769 -2505.44578657300 1.277283525760 -2505.35198873825 0.093797834757 -2496.58128483255 8.770703905693 -2505.83075097398 -9.249466141429 -2504.75404130138 1.076709672598 -2507.28555277660 -2.531511475216 -2507.33421298265 -0.048660206052 -2506.28599047787 1.048222504782 -2507.41771656297 -1.131726085099 -2507.43440496926 -0.016688406290 -2507.40327810704 0.031126862216 -2507.39011358043 0.013164526610 -2507.45561903899 -0.065505458559 -2507.46389782505 -0.008278786054 -2507.47999758565 -0.016099760609 -2507.48007259842 -0.000075012764 -2507.48199058551 -0.001917987089 -2507.48217033315 -0.000179747647 -2507.48218973960 -0.000019406443 -2507.48219304185 -0.000003302255 -2507.48219970850 -0.000006666649 -2507.48220072841 -0.000001019913 -2507.48220127247 -0.000000544052 -2507.48220134380 -0.000000071331 -2507.48220138322 -0.000000039424 -2507.48220139199 -0.000000008766 -2507.48220139250 -0.000000000516 -2507.48220139249 0.000000000010 -2507.48220139251 -0.000000000020 -2507.48220139 43 2.498883514027e+03 -1.109408779202e+04 3.503434461453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.64D+04 1.30D+02. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 9.40D+03 1.34D+01. 129 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 3.28D+01 4.27D-01. 129 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.83D-02 1.95D-02. 80 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.21D-05 2.84D-04. 14 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.27D-09 3.14D-06. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.80D-13 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.754 61.118 382.924 1.630 1.237 171.437 2302.5141417 .3142390 .578 84.943 84.467 481.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5120.500S 2018-03-26T22:48:26.000+02:00 -88.31682 -88.30216 -88.11882 -88.11233 -18.80557 -18.79871 -18.79715 -18.79658 -18.79516 -18.79174 -14.03109 -14.01767 -9.96314 -9.94586 -9.94505 -9.94498 -9.94039 -9.94036 -9.93615 -9.92529 -9.91370 -7.90688 -7.89228 -7.71752 -7.71085 -5.92684 -5.92629 -5.92286 -5.91244 -5.91169 -5.90792 -5.74201 -5.73706 -5.73600 -5.73014 -5.72568 -5.71885 -1.01006 -0.99610 -0.92408 -0.91025 -0.90595 -0.89475 -0.86352 -0.85027 -0.75677 -0.75220 -0.72050 -0.68780 -0.67136 -0.64136 -0.63773 -0.61463 -0.59356 -0.58950 -0.55698 -0.55006 -0.53846 -0.50101 -0.47223 -0.47043 -0.46579 -0.45466 -0.45028 -0.43972 -0.43591 -0.43439 -0.43117 -0.42727 -0.42013 -0.41251 -0.40232 -0.39229 -0.38289 -0.37939 -0.37125 -0.35965 -0.35572 -0.35227 -0.34848 -0.33956 -0.33155 -0.32588 -0.32177 -0.31980 -0.31384 -0.31178 -0.28995 -0.28146 -0.28107 -0.27660 -0.27203 -0.26723 -0.26554 -0.26240 -0.26217 -0.25727 -0.22539 -0.21726 -0.20577 -0.19926 -0.18570 -0.18103 -0.09875 -0.08774 -0.04748 -0.04476 -0.01865 -0.01456 0.00851 0.01003 0.03425 0.04732 0.06866 0.08168 0.08395 0.08554 0.09048 0.09896 0.10013 0.10752 0.11169 0.11490 0.12402 0.12790 0.13334 0.14232 0.14557 0.14982 0.15351 0.15645 0.16033 0.16479 0.17723 0.17952 0.18231 0.18517 0.19442 0.19917 0.21039 0.21744 0.23122 0.24582 0.25165 0.26070 0.26703 0.26888 0.27646 0.28226 0.29096 0.29562 0.30172 0.31259 0.31865 0.32461 0.33652 0.34341 0.35223 0.35552 0.37411 0.38621 0.39230 0.40139 0.40557 0.41734 0.42421 0.43654 0.44212 0.44756 0.44943 0.46032 0.46950 0.47447 0.49113 0.50645 0.51714 0.52712 0.53971 0.55236 0.56221 0.57650 0.59735 0.60375 0.61270 0.61898 0.62395 0.63384 0.64127 0.64396 0.65105 0.66808 0.67273 0.68679 0.70289 0.71502 0.72650 0.74133 0.75351 0.76024 0.76864 0.77665 0.77849 0.78879 0.80520 0.81454 0.82178 0.83660 0.84788 0.85772 0.87953 0.89049 0.89356 0.91494 0.91685 0.92879 0.94180 0.95862 0.96535 0.98777 0.99658 1.01672 1.03117 1.04060 1.06379 1.06998 1.07702 1.08198 1.08504 1.10413 1.10866 1.12571 1.13110 1.14517 1.17507 1.21555 1.24313 1.27427 1.28346 1.30489 1.31718 1.32539 1.34053 1.36062 1.39793 1.45870 1.47111 1.50857 1.56284 1.64781 4.98471 5.01384 5.02310 5.04486 5.05303 5.06263 5.11151 5.11236 5.13181 5.13335 5.18205 5.20191 7.09209 7.13671 7.32096 7.32956 22.46013 22.47450 22.51337 22.55763 22.58035 22.59927 22.62400 22.62987 22.65105 31.44194 31.47560 41.35475 41.36389 41.36723 41.39177 41.44459 41.49545 191.27960 191.33120 191.54821 191.55652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S S S O O O O O O N N 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 0.076617 0.087418 0.998138 0.988271 -0.581707 -0.620858 -0.466508 -0.583207 -0.508310 -0.552798 -0.277198 -0.317952 -0.394000 -0.384851 -0.375683 -0.402884 -0.353019 -0.350846 -0.358174 -0.699417 -0.731468 0.212878 0.224292 0.226089 0.245929 0.199924 0.263547 0.241886 0.223521 0.217481 0.233287 0.306373 0.264288 0.237125 0.224313 0.210284 0.230859 0.325895 0.286542 0.296385 0.324983 0.399169 0.413384 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 S S S S O O O O O O N N C C C C C C C C C 0.076617 0.087418 0.998138 0.988271 -0.182538 -0.207474 -0.466508 -0.583207 -0.508310 -0.552798 0.029175 -0.053664 0.043170 0.087167 0.087788 0.062524 0.097750 0.110593 0.082969 -0.086980 -0.110100 0.00000 3.50119626e+00 3.30746833e+00 -5.22552005e-01 4.62754470e+02 6.11184602e+01 3.82923566e+02 1.63021072e+00 1.23748364e+00 1.71437106e+02 -10.1400 -6.5535 -0.0007 0.0007 0.0020 3.3440 22.7707 27.5126 34.8977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0967 27.4527 34.8069 41.6984 58.5244 59.8961 67.1797 75.5823 80.9749 96.4002 102.5299 115.2459 121.5150 124.4136 137.2403 142.0885 148.8050 157.9611 165.1880 173.0729 196.6318 206.9020 217.7178 229.7992 237.3042 261.3164 266.7890 275.3304 308.9103 313.2178 325.6388 341.0425 358.6607 384.5044 398.9041 403.5594 412.1533 477.5225 508.9789 511.1913 531.2400 551.5548 577.2166 606.8911 619.7909 691.1832 704.8049 768.6321 784.8485 809.0783 811.5190 824.6802 871.8318 881.0312 888.9672 906.8671 911.2529 917.4880 921.6667 997.7366 1004.0945 1005.6551 1020.5900 1046.1753 1061.3553 1080.0262 1089.6167 1098.4699 1130.4492 1145.2653 1159.8198 1170.8235 1184.9941 1195.5388 1216.1299 1234.9384 1244.3492 1259.2386 1273.2818 1277.1564 1288.2441 1291.7183 1297.0423 1302.9951 1318.2146 1336.0359 1338.7677 1346.5410 1357.2417 1392.1444 1421.8692 1442.8805 1450.7366 1453.6390 1455.3160 1460.9244 1463.7001 1471.5139 1474.0936 1478.9855 1501.5740 2084.6006 2867.0661 2903.8496 2920.4997 2946.6974 2961.5933 2969.5212 2979.7644 2994.9515 3007.8685 3017.8131 3019.2770 3025.4798 3044.1641 3051.1212 3064.0736 3066.7112 3067.6315 3103.4700 3114.8933 3461.5387 3514.9076 7.0983 7.4733 8.1939 10.5235 6.0374 5.3823 4.4272 8.0178 7.0272 4.6014 3.7937 3.4473 9.7717 5.0937 5.3401 3.4803 5.2442 7.3170 4.9558 4.9764 3.0338 11.0165 2.8611 4.0450 5.8624 2.8250 7.0923 3.0554 7.8943 2.0754 8.2612 7.5299 2.4794 1.8516 3.1812 7.4686 9.5718 2.1639 4.3952 2.7589 2.3266 1.4737 1.2997 4.4715 4.8304 3.6028 11.7759 1.5900 1.5512 8.2580 1.4303 2.3051 2.6212 2.3936 1.7148 11.6053 1.7100 1.8511 7.7871 1.9926 1.4938 1.4578 3.2008 1.9090 2.3579 1.6994 2.4794 1.7080 1.7988 1.9222 1.2027 1.6409 1.5348 1.0993 1.2509 1.4230 1.2304 1.1629 1.2085 1.1842 1.1631 1.1802 1.0991 1.1493 1.2591 1.2537 1.4489 1.3274 1.2704 1.3127 1.0683 1.1532 1.1531 1.0842 1.0814 1.1644 1.0938 1.1879 1.0869 1.0842 1.0758 1.0930 1.0705 1.0690 1.0675 1.0630 1.0620 1.0666 1.0628 1.0645 1.0600 1.0932 1.0898 1.0869 1.0995 1.0961 1.0996 1.1030 1.0921 1.0682 1.1071 1.0753 1.0757 0.0020 0.0033 0.0058 0.0108 0.0122 0.0114 0.0118 0.0270 0.0271 0.0252 0.0235 0.0270 0.0850 0.0465 0.0593 0.0414 0.0684 0.1076 0.0797 0.0878 0.0691 0.2779 0.0799 0.1259 0.1945 0.1137 0.2974 0.1365 0.4438 0.1200 0.5161 0.5160 0.1879 0.1613 0.2982 0.7166 0.9580 0.2907 0.6708 0.4248 0.3869 0.2641 0.2551 0.9703 1.0933 1.0141 3.4465 0.5535 0.5630 3.1850 0.5550 0.9237 1.1739 1.0947 0.7984 5.6233 0.8366 0.9181 3.8974 1.1687 0.8873 0.8687 1.9643 1.2310 1.5649 1.1679 1.7343 1.2143 1.3544 1.4854 0.9532 1.3253 1.2698 0.9257 1.0900 1.2787 1.1225 1.0865 1.1544 1.1381 1.1373 1.1602 1.0894 1.1497 1.2891 1.3185 1.5301 1.4181 1.3789 1.4989 1.2725 1.4145 1.4299 1.3498 1.3495 1.4642 1.3806 1.5155 1.3916 1.3973 1.4292 2.7985 5.1848 5.3112 5.3644 5.4384 5.4882 5.5416 5.5601 5.6259 5.6502 5.8659 5.8536 5.8615 6.0034 6.0119 6.0826 6.1116 6.0551 6.0616 6.3288 7.5915 7.8299 0.6892 0.1108 0.3232 1.7100 0.4994 0.6747 0.4031 0.5633 1.9956 6.8848 2.7194 5.2318 3.6176 12.3691 5.0028 12.0248 1.4756 40.0620 7.8814 8.1214 15.5270 20.9503 2.5637 18.5846 11.7226 6.5713 4.3128 11.3958 33.5303 33.5029 7.8659 121.7725 17.2909 60.7481 25.1382 14.2370 104.6460 22.0020 63.3263 55.1303 65.1237 172.0316 62.1076 3.3466 59.9872 4.6591 196.6678 5.7470 7.1913 15.7570 22.5492 5.2694 9.7788 5.8761 48.3755 51.3115 4.1886 10.0913 222.3340 62.6365 70.0609 159.6644 19.8388 5.6528 4.2697 2.1954 5.0019 1.1655 37.1442 24.2374 9.5390 6.9336 11.8785 93.8707 66.2854 30.0008 7.0418 2.3883 3.8688 22.3053 11.4152 44.4037 68.3557 23.1679 11.0884 2.4194 5.6045 10.4565 14.2713 47.8519 21.0665 22.2126 24.1433 5.1118 17.6353 6.4527 11.5897 1.6879 10.3697 15.4502 24.2466 1115.2720 84.8444 120.5129 9.5781 7.4909 19.7599 47.7637 69.7327 22.5494 5.5655 34.9100 14.5254 31.4284 3.3730 21.6678 26.6015 21.8963 13.6905 360.5608 6.8711 14.4279 49.5031 16 16 16 16 8 8 8 8 8 8 7 7 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 -0.13 0.03 0.18 0.04 0.01 0.00 -0.05 0.00 0.05 -0.01 0.02 -0.13 0.03 -0.09 0.03 -0.01 0.02 -0.17 -0.01 -0.06 0.07 -0.07 0.09 -0.08 -0.07 0.04 -0.12 0.05 0.01 -0.17 0.01 -0.10 -0.12 0.07 0.00 0.11 0.03 0.05 -0.03 0.02 -0.03 -0.07 0.10 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