Gaussian 09 GINC-KIMIK2026 CBGUSER 000110757 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.09269999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21369.inp" -scrdir="/scratch/" chk=000110757.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000110757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 13 15 12 13 14 15 8 9 12 16 10 13 17 11 14 18 11 15 19 20 21 1.3621 1.3616 1.3617 1.3621 1.2213 1.2214 1.2214 1.2211 1.5255 1.518 1.4996 1.0963 1.5161 1.4982 1.0947 1.523 1.4956 1.0944 1.5172 1.4997 1.0949 1.0974 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 8 9 9 12 7 7 7 10 10 13 7 7 7 11 11 14 8 8 8 11 11 15 9 9 9 10 10 20 1 1 3 2 2 4 1 1 5 2 2 6 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 15 9 12 16 12 16 16 10 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 10 20 21 20 21 21 3 7 7 4 8 8 5 9 9 6 10 10 111.3992 111.2824 107.0023 113.2715 113.9386 103.4674 111.0549 107.6345 106.9784 110.9561 114.1252 103.224 111.2051 109.7802 106.2974 103.7274 110.9067 111.9237 112.5786 110.9527 106.1154 103.5487 112.2797 113.9794 112.5367 108.0877 105.0564 111.0102 111.0671 109.649 112.9411 107.1685 124.5574 109.5867 125.8206 124.6582 109.7626 125.522 124.679 109.7368 125.5349 124.6432 109.3271 125.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 15 15 13 13 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 9 9 16 16 7 7 7 13 13 13 17 17 17 7 7 10 10 17 17 7 7 7 14 14 14 18 18 18 7 7 11 11 18 18 8 8 8 15 15 15 19 19 19 8 8 11 11 19 19 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 13 13 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 3 7 5 9 4 8 6 10 10 13 17 10 13 17 10 13 17 11 14 18 11 14 18 11 14 18 1 3 1 3 1 3 11 15 19 11 15 19 11 15 19 2 4 2 4 2 4 10 20 21 10 20 21 10 20 21 1 5 1 5 1 5 9 20 21 9 20 21 9 20 21 2 6 2 6 2 6 -175.9578 6.0967 -178.8418 3.5957 178.1733 -4.4507 175.2491 -6.8793 2.3357 114.24 -121.1084 115.7023 -132.3935 -7.7418 -120.8112 -8.9069 115.7447 15.6548 133.81 -107.0222 -104.2165 13.9387 133.1065 140.5704 -101.2744 17.8934 -128.2772 53.8095 -12.7905 169.2962 104.8397 -73.0736 -19.5073 100.8085 -142.8412 -136.6292 -16.3134 100.0369 105.7222 -133.962 -17.6117 -100.8439 76.5041 13.4369 -169.2151 132.081 -50.571 -27.6153 90.8305 -150.039 -140.2084 -21.7626 97.368 94.0006 -147.5536 -28.4231 -11.3733 171.09 102.8134 -74.7233 -130.5096 51.9537 29.0724 -90.2869 150.2752 -84.2187 156.422 36.9841 152.2447 32.8854 -86.5525 14.8711 -167.2931 129.6852 -52.479 -104.4013 73.4345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4901 LenP2D= 17570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.62D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00255 0.01318 0.01408 0.01414 0.01604 0.02700 0.02993 0.03333 0.03701 0.04254 0.04504 0.04729 0.04842 0.05049 0.05197 0.05457 0.05561 0.05881 0.06083 0.06857 0.07200 0.07903 0.08188 0.09354 0.10411 0.15719 0.17535 0.18836 0.21610 0.23436 0.23911 0.24667 0.24996 0.25141 0.25455 0.26512 0.29294 0.30431 0.30890 0.31050 0.31657 0.32406 0.33979 0.34078 0.34223 0.34262 0.34295 0.34315 0.35440 0.47679 0.48439 0.49890 0.93698 0.94604 0.94832 0.95139 RFO step: Lambda=-3.96313077D-07. 1 2 0.00040601 0.00000032 0.00000270 0.00000269 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.72091 2.76271 2.72653 2.73311 2.32651 2.32550 2.32023 2.32518 2.93513 2.92505 2.90704 2.09005 2.93290 2.90071 2.08601 2.96433 2.88491 2.08065 2.94622 2.89988 2.08512 2.08705 2.08148 1.91337 1.92110 1.87574 1.97887 1.94949 1.80555 1.98078 1.87052 1.85462 1.94548 1.92528 1.84189 2.00197 1.89378 1.82229 1.82154 2.00159 1.94385 1.94525 1.92425 1.87884 1.83678 1.97736 1.96478 1.93108 1.87455 1.83239 1.92798 1.95927 1.90683 1.95916 1.87828 2.13377 1.89224 2.25716 2.12192 1.91047 2.25044 2.11435 1.88284 2.28510 2.11908 1.91149 2.25255 -2.98845 0.15901 -3.05491 0.12741 -3.07999 0.03540 3.06119 -0.06961 -0.25402 1.74412 -2.43398 1.73021 -2.55483 -0.44975 -2.43740 -0.43926 1.66582 0.48702 2.52935 -1.64675 -1.61090 0.43143 2.53852 2.65149 -1.58936 0.51773 -2.39786 0.75014 -0.37177 2.77623 1.72594 -1.40924 -0.08241 2.01684 -2.22338 -2.15017 -0.05092 1.99205 2.04958 -2.13436 -0.09139 -1.99405 1.11883 0.01196 3.12485 2.16568 -1.00462 -0.52827 1.52532 -2.66139 -2.48418 -0.43059 1.66589 1.64202 -2.58757 -0.49110 -0.35502 2.83271 1.60136 -1.49409 -2.51295 0.67479 0.38009 -1.68783 2.51328 -1.63631 2.57895 0.49688 2.54929 0.48136 -1.60071 0.07426 -3.05547 2.11583 -1.01389 -2.03746 1.11600 0.00007 -0.00019 -0.00005 0.00006 -0.00005 0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00011 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00007 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00005 0.00005 -0.00004 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00020 -0.00003 -0.00024 0.00000 -0.00004 0.00004 0.00003 0.00024 0.00017 0.00010 -0.00001 0.00005 0.00016 -0.00002 -0.00010 0.00015 0.00000 -0.00022 0.00017 0.00001 -0.00007 0.00002 0.00018 0.00008 0.00019 -0.00009 -0.00007 0.00023 -0.00008 -0.00017 -0.00002 0.00000 0.00019 -0.00008 0.00006 -0.00016 0.00027 0.00017 -0.00018 0.00000 -0.00007 -0.00015 0.00009 -0.00008 -0.00012 -0.00009 0.00020 -0.00002 0.00005 -0.00008 -0.00003 0.00003 -0.00004 0.00006 -0.00005 0.00016 -0.00011 -0.00003 -0.00002 0.00004 0.00000 0.00015 -0.00012 0.00004 0.00000 -0.00004 0.00068 -0.00086 0.00057 -0.00026 -0.00062 -0.00129 0.00008 -0.00003 0.00232 0.00221 0.00214 0.00267 0.00256 0.00249 0.00233 0.00222 0.00215 -0.00180 -0.00162 -0.00179 -0.00190 -0.00172 -0.00189 -0.00180 -0.00162 -0.00179 0.00128 -0.00041 0.00160 -0.00008 0.00155 -0.00014 -0.00192 -0.00202 -0.00216 -0.00186 -0.00196 -0.00210 -0.00165 -0.00175 -0.00189 0.00211 0.00139 0.00204 0.00132 0.00198 0.00125 0.00058 0.00060 0.00061 0.00024 0.00026 0.00026 0.00049 0.00051 0.00052 0.00126 0.00032 0.00167 0.00072 0.00146 0.00052 0.00084 0.00089 0.00082 0.00093 0.00099 0.00091 0.00088 0.00093 0.00086 0.00129 0.00117 0.00130 0.00118 0.00149 0.00136 0.00026 -0.00002 -0.00003 0.00043 -0.00007 0.00004 -0.00006 -0.00011 -0.00028 -0.00027 -0.00032 -0.00002 -0.00015 -0.00046 0.00002 0.00002 -0.00027 0.00001 0.00024 -0.00041 -0.00001 0.00009 -0.00003 -0.00017 -0.00022 -0.00018 0.00036 -0.00005 -0.00006 0.00007 -0.00012 0.00008 0.00010 -0.00025 0.00008 -0.00016 0.00018 -0.00014 0.00003 0.00002 -0.00040 -0.00004 0.00048 -0.00008 0.00012 0.00007 0.00010 -0.00031 0.00013 0.00002 0.00005 -0.00001 -0.00005 0.00013 -0.00015 -0.00005 -0.00012 0.00018 0.00000 0.00012 -0.00013 0.00009 0.00001 0.00000 -0.00009 -0.00002 0.00011 0.00186 0.00100 0.00138 -0.00061 0.00196 0.00134 0.00036 0.00001 -0.00215 -0.00196 -0.00185 -0.00215 -0.00195 -0.00184 -0.00208 -0.00189 -0.00178 0.00141 0.00091 0.00154 0.00111 0.00062 0.00124 0.00126 0.00076 0.00139 -0.00089 -0.00183 -0.00097 -0.00191 -0.00097 -0.00192 0.00206 0.00219 0.00246 0.00187 0.00200 0.00227 0.00169 0.00183 0.00209 -0.00230 -0.00298 -0.00211 -0.00279 -0.00216 -0.00284 -0.00012 -0.00013 -0.00028 0.00010 0.00008 -0.00007 -0.00020 -0.00022 -0.00037 -0.00003 -0.00229 -0.00034 -0.00261 -0.00033 -0.00260 -0.00123 -0.00128 -0.00115 -0.00137 -0.00142 -0.00129 -0.00139 -0.00144 -0.00131 -0.00130 -0.00169 -0.00128 -0.00167 -0.00152 -0.00191 0.00015 -0.00022 -0.00007 0.00019 -0.00007 0.00000 -0.00002 -0.00008 -0.00004 -0.00011 -0.00022 -0.00003 -0.00009 -0.00030 0.00000 -0.00008 -0.00013 0.00000 0.00002 -0.00024 0.00000 0.00001 -0.00001 0.00001 -0.00014 0.00002 0.00027 -0.00012 0.00016 -0.00001 -0.00029 0.00007 0.00008 -0.00006 0.00001 -0.00011 0.00002 0.00013 0.00020 -0.00016 -0.00041 -0.00011 0.00032 0.00001 0.00004 -0.00005 0.00001 -0.00011 0.00011 0.00006 -0.00002 -0.00003 -0.00002 0.00009 -0.00008 -0.00010 0.00004 0.00007 -0.00004 0.00010 -0.00009 0.00009 0.00015 -0.00012 -0.00005 -0.00001 0.00007 0.00255 0.00014 0.00195 -0.00087 0.00134 0.00005 0.00045 -0.00002 0.00017 0.00026 0.00029 0.00052 0.00061 0.00064 0.00025 0.00034 0.00037 -0.00039 -0.00070 -0.00026 -0.00079 -0.00110 -0.00065 -0.00054 -0.00085 -0.00040 0.00039 -0.00224 0.00064 -0.00199 0.00058 -0.00206 0.00014 0.00017 0.00030 0.00001 0.00004 0.00017 0.00004 0.00008 0.00021 -0.00019 -0.00159 -0.00006 -0.00147 -0.00018 -0.00158 0.00046 0.00046 0.00032 0.00034 0.00034 0.00020 0.00029 0.00029 0.00015 0.00123 -0.00197 0.00132 -0.00189 0.00113 -0.00208 -0.00039 -0.00039 -0.00033 -0.00044 -0.00044 -0.00038 -0.00051 -0.00051 -0.00045 -0.00001 -0.00053 0.00002 -0.00049 -0.00003 -0.00055 2.72106 2.76249 2.72646 2.73330 2.32644 2.32550 2.32021 2.32510 2.93509 2.92494 2.90682 2.09002 2.93281 2.90041 2.08601 2.96425 2.88478 2.08065 2.94623 2.89963 2.08512 2.08706 2.08147 1.91337 1.92096 1.87576 1.97914 1.94937 1.80571 1.98077 1.87023 1.85469 1.94556 1.92522 1.84190 2.00186 1.89380 1.82242 1.82174 2.00142 1.94344 1.94514 1.92457 1.87885 1.83682 1.97731 1.96479 1.93097 1.87466 1.83245 1.92796 1.95924 1.90681 1.95926 1.87820 2.13367 1.89228 2.25723 2.12188 1.91057 2.25035 2.11444 1.88299 2.28498 2.11903 1.91148 2.25262 -2.98590 0.15915 -3.05296 0.12653 -3.07865 0.03545 3.06163 -0.06963 -0.25385 1.74438 -2.43369 1.73073 -2.55423 -0.44911 -2.43716 -0.43892 1.66619 0.48663 2.52864 -1.64700 -1.61169 0.43033 2.53786 2.65096 -1.59021 0.51733 -2.39747 0.74790 -0.37114 2.77424 1.72651 -1.41130 -0.08227 2.01701 -2.22308 -2.15016 -0.05088 1.99222 2.04962 -2.13428 -0.09119 -1.99424 1.11723 0.01190 3.12338 2.16550 -1.00621 -0.52781 1.52579 -2.66106 -2.48385 -0.43025 1.66609 1.64231 -2.58728 -0.49094 -0.35379 2.83073 1.60268 -1.49598 -2.51182 0.67270 0.37970 -1.68822 2.51295 -1.63675 2.57851 0.49649 2.54878 0.48085 -1.60116 0.07424 -3.05599 2.11586 -1.01438 -2.03749 1.11545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000030 0.001900 0.000406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.344108e-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 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 13 15 12 13 14 15 8 9 12 16 10 13 17 11 14 18 11 15 19 20 21 1.4398 1.462 1.4428 1.4463 1.2311 1.2306 1.2278 1.2304 1.5532 1.5479 1.5383 1.106 1.552 1.535 1.1039 1.5687 1.5266 1.101 1.5591 1.5345 1.1034 1.1044 1.1015 -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 = 0.0|-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 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 12 13 8 8 8 9 9 12 7 7 7 10 10 13 7 7 7 11 11 14 8 8 8 11 11 15 9 9 9 10 10 20 1 1 3 2 2 4 1 1 5 2 2 6 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 15 9 12 16 12 16 16 10 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 10 20 21 20 21 21 3 7 7 4 8 8 5 9 9 6 10 10 109.6278 110.0708 107.4721 113.3809 111.6978 103.4505 113.4903 107.1728 106.2618 111.4678 110.3105 105.5328 114.7044 108.5058 104.4096 104.3666 114.6824 111.3743 111.4546 110.2513 107.6499 105.2398 113.2941 112.5736 110.6428 107.404 104.9879 110.4652 112.2581 109.2531 112.2518 107.6175 122.2561 108.4171 129.3258 121.5771 109.4617 128.9409 121.1434 107.8786 130.9268 121.4144 109.5203 129.0618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 14 14 12 12 15 15 13 13 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 9 9 16 16 7 7 7 13 13 13 17 17 17 7 7 10 10 17 17 7 7 7 14 14 14 18 18 18 7 7 11 11 18 18 8 8 8 15 15 15 19 19 19 8 8 11 11 19 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 13 13 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 3 7 5 9 4 8 6 10 10 13 17 10 13 17 10 13 17 11 14 18 11 14 18 11 14 18 1 3 1 3 1 3 11 15 19 11 15 19 11 15 19 2 4 2 4 2 4 10 20 21 10 20 21 10 20 21 1 5 1 5 1 5 9 20 21 9 20 21 9 20 21 2 6 2 6 2 -171.2256 9.1106 -175.0335 7.3 -176.4702 2.0281 175.393 -3.9882 -14.5544 99.9308 -139.4568 99.1336 -146.3812 -25.7689 -139.653 -25.1677 95.4446 27.904 144.9209 -94.3517 -92.298 24.7189 145.4463 151.9194 -91.0636 29.6637 -137.3874 42.9801 -21.3011 159.0665 98.8889 -80.7435 -4.7218 115.5564 -127.3903 -123.1955 -2.9174 114.1359 117.432 -122.2899 -5.2365 -114.2509 64.1042 0.6855 179.0406 124.0842 -57.5607 -30.2678 87.3946 -152.4863 -142.3332 -24.6707 95.4483 94.0808 -148.2568 -28.1377 -20.3413 162.3023 91.7513 -85.6051 -143.9812 38.6624 21.7776 -96.7058 144.0001 -93.7536 147.763 28.4689 146.0635 27.5802 -91.7139 4.2546 -175.0652 121.2283 -58.0915 -116.738 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531630 0.000000 2.287805 5.196516 0.000000 5.328904 2.288630 4.121084 0.000000 2.288712 6.125719 4.528610 6.677399 0.000000 6.041345 2.288518 6.458168 4.528208 5.827745 0.000000 2.339578 3.260406 2.425706 3.152537 3.555419 4.244536 0.000000 3.519532 2.340661 3.040009 2.421355 4.671339 3.550684 1.525533 0.000000 2.337986 3.722359 3.553426 4.384194 2.419085 3.831327 1.517969 2.446581 0.000000 4.074311 2.335927 4.257616 3.546175 4.530371 2.427495 2.444682 1.516074 2.412839 0.000000 3.288270 3.526927 4.284363 4.672656 3.152737 3.043125 2.433365 2.424293 1.522995 1.517170 0.000000 1.362100 4.645675 1.221286 4.085494 3.418290 5.605518 1.499602 2.526606 2.369246 3.505734 3.252075 0.000000 4.770473 1.361736 4.013124 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4.219322 5.322519 3.073829 3.936682 2.950007 2.920084 2.173089 2.150778 1.097416 3.288712 4.252374 2.541528 3.430783 3.970740 3.211723 3.045968 2.377474 0.000000 4.120060 3.888099 5.339211 5.418197 3.378437 2.728726 3.351937 3.358989 2.172141 2.190132 1.095222 4.254035 4.237500 3.075602 2.684716 4.071567 4.081226 2.389592 2.739447 1.764484 0.000000 1.0320201 0.5387935 0.3844146 -18.81062 -10.08189 -10.08077 -10.07961 -10.07950 -9.98091 -9.97672 -9.97419 -9.97201 -9.95885 -1.12443 -1.12347 -1.03341 -1.03267 -1.00521 -1.00472 -0.87245 -0.77827 -0.74979 -0.69228 -0.67843 -0.62728 -0.62360 -0.58318 -0.55724 -0.52704 -0.49450 -0.48520 -0.48058 -0.45528 -0.45116 -0.44026 -0.42975 -0.42469 -0.41748 -0.41005 -0.40304 -0.39366 -0.38733 -0.36942 -0.36662 -0.35974 -0.35831 -0.32656 -0.32574 -0.28634 -0.28480 -0.26699 -0.26402 -0.11526 -0.11477 -0.08276 -0.08130 0.01850 0.02220 0.04301 0.05422 0.07559 0.08354 0.09518 0.10165 0.10719 0.12193 0.12690 0.13895 0.14154 0.17245 0.18178 0.19777 0.20059 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0.00698 0.00065 0.00499 -0.00115 0.00474 0.00151 0.00875 -0.00519 0.00111 -0.00407 -0.00244 -0.00224 0.00212 -0.00071 -0.00024 -0.00044 -0.00009 -0.00016 0.00031 0.00122 0.00122 0.00052 0.00105 0.00044 0.00084 0.00069 0.00020 0.00272 0.00497 -0.00259 0.00364 0.00606 -0.00071 -0.02566 -0.01025 0.00031 0.01040 0.00664 0.01136 0.03017 -0.00981 0.01702 0.00837 -0.01286 -0.02565 0.01370 -0.02099 -0.02754 -0.02154 0.05022 -0.03260 -0.01605 0.00944 0.01161 -0.01494 -0.03682 -0.04837 -0.09351 0.02020 -0.00736 0.08736 0.03327 -0.03252 0.07079 0.01799 -0.01056 -0.01495 0.01680 -0.01465 -0.11529 -0.10495 0.44118 0.50527 0.31701 0.15540 -0.47128 0.71847 0.19514 0.15382 -0.56644 -0.29557 0.04935 0.34809 -0.08628 -0.37455 -1.23004 0.37263 -0.94177 -0.25396 0.23739 0.82297 -0.39975 0.26401 -1.10419 -0.53273 -0.20649 -0.08433 0.61981 -0.03125 -0.09084 1.60270 -0.04354 0.90704 -0.39579 0.67996 -0.21896 0.29559 0.10608 -0.58590 0.21422 -0.12351 -0.58026 -1.09645 0.37392 0.15975 0.91177 -0.31284 -0.59623 -0.77155 -0.11825 0.48917 1.06835 0.26809 -0.33389 -0.37757 -0.46412 -0.90208 0.87891 -0.76141 -0.15501 1.08432 0.77305 0.52922 0.42150 0.12282 -0.27825 -0.17624 0.12823 0.27218 0.27196 0.24851 0.82235 -1.08989 0.47399 -0.89069 0.28214 -0.56539 0.62549 -2.09998 -1.25998 1.05125 -1.91228 -0.82987 -0.04807 0.08451 -0.57516 -0.05408 0.06454 -0.41552 -0.17161 -0.11744 -0.02365 -0.00004 -0.01358 -0.03191 0.03324 -0.08343 0.01196 0.04253 0.04657 -0.01010 0.00184 0.02101 0.01783 -0.02459 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85925 0.95953 0.84395 1.22079 1.04769 1.20470 0.30868 0.11406 0.42157 1.13230 0.85925 0.95925 0.84411 1.22514 1.03129 1.21710 0.35402 0.08299 0.41078 1.13254 0.85909 0.98399 0.84220 1.30978 1.06094 1.00615 0.42121 0.20072 0.31977 1.13254 0.85909 0.98398 0.84258 1.24071 1.07989 1.05593 0.39502 0.20778 0.33786 1.13254 0.85909 0.98354 0.84117 1.24719 1.12606 1.00460 0.33527 0.27314 0.33801 1.13254 0.85910 0.98347 0.83957 1.17481 1.09608 1.10801 0.35673 0.22611 0.36421 1.17418 0.81399 0.72615 0.60184 0.87359 0.89223 0.92485 0.08255 0.02349 0.21496 1.17418 0.81402 0.72727 0.59274 0.87179 0.91366 0.90729 0.07362 0.08164 0.17371 1.17418 0.81405 0.72706 0.57625 0.87496 0.88171 0.93624 0.08194 0.02900 0.19560 1.17419 0.81403 0.72803 0.57884 0.88416 0.87159 0.93451 0.08038 -0.00142 0.22194 1.17423 0.81416 0.72565 0.64854 0.86661 0.93634 0.89002 0.12929 0.19959 0.12616 1.17450 0.81388 0.80649 0.21550 0.86055 0.86210 0.76943 0.15599 0.04553 0.13072 1.17450 0.81386 0.80562 0.22174 0.85392 0.84911 0.79043 0.15833 0.03705 0.14417 1.17451 0.81388 0.80688 0.21737 0.93081 0.81371 0.74720 0.13204 0.06252 0.14446 1.17451 0.81389 0.80658 0.22765 0.86202 0.83662 0.79177 0.14325 0.04063 0.13793 0.51064 0.14435 0.51066 0.14821 0.51390 0.15541 0.51190 0.16174 0.51525 0.23403 0.51111 0.19383 -0.4750 -1.5012 -1.5517 2.2106 -112.0170 -104.9536 -76.4388 0.0612 7.0234 2.4390 -14.2138 -7.1505 21.3643 0.0612 7.0234 2.4390 -17.3937 -14.6124 0.5692 4.2756 21.0898 -14.8519 -0.0047 -0.1153 -2.5815 13.0777 -2360.3085 -1204.6837 -204.7755 26.0110 37.0172 -6.2697 5.0616 6.5246 -2.2426 -679.2679 -370.1909 -209.0756 16.6820 16.0510 2.9833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.784048 0.000000 2.341150 5.498084 0.000000 5.531833 2.335720 4.671352 0.000000 2.345537 6.279268 4.630531 6.596905 0.000000 6.277756 2.336846 6.536769 4.620837 6.197825 0.000000 2.416443 3.497576 2.506515 3.173872 3.623625 4.561403 0.000000 3.684492 2.431807 3.092999 2.499011 4.873262 3.659597 1.553205 0.000000 2.416255 3.805918 3.609177 4.244186 2.508771 4.119595 1.547869 2.500399 0.000000 4.096286 2.435120 4.076392 3.665355 4.741219 2.499695 2.484208 1.552023 2.481199 0.000000 3.268328 3.579193 4.124100 4.685136 3.348462 3.160708 2.462731 2.511332 1.568656 1.559071 0.000000 1.439845 4.888905 1.231134 4.354132 3.527423 5.773837 1.538338 2.583665 2.422832 3.410675 3.162422 0.000000 4.946605 1.442816 4.321707 1.230600 5.881888 3.528008 2.552202 1.534989 3.406304 2.457824 3.568399 3.849921 0.000000 1.461962 5.318221 3.537174 5.496138 1.227810 5.507822 2.428813 3.700626 1.526626 3.751099 2.556725 2.371637 4.781339 0.000000 5.386147 1.446298 5.420365 3.530201 5.660883 1.230431 3.468983 2.452691 3.332725 1.534549 2.573390 4.711640 2.367648 4.793118 0.000000 2.968224 3.705421 2.948961 2.811821 4.060568 5.145904 1.106006 2.214930 2.232465 3.369573 3.422955 2.143463 2.609479 2.979397 4.044682 0.000000 3.932263 3.184456 2.668778 2.829540 5.525084 4.439594 2.195728 1.103867 3.367483 2.249297 3.281203 2.630420 2.156463 4.313616 3.259571 2.798201 0.000000 3.298671 3.717008 4.551303 4.278248 2.790416 4.026414 2.243106 3.088912 1.101033 3.029270 2.221803 3.361591 3.539251 2.169443 3.392794 2.502261 4.097234 0.000000 4.600081 3.125809 4.318641 4.360218 5.411351 2.847266 3.310288 2.231745 3.390958 1.103400 2.204798 3.892987 3.193318 4.448745 2.141317 4.263971 2.451464 4.057978 0.000000 3.011356 4.506652 3.908988 5.458450 3.304036 3.981650 2.941547 3.060219 2.211760 2.187689 1.104419 3.095245 4.363834 2.593133 3.450508 4.003282 3.532216 3.079291 2.364577 0.000000 4.124759 3.846379 5.211687 5.332612 3.596663 2.809979 3.408734 3.413609 2.232232 2.223631 1.101474 4.205448 4.193455 3.130255 2.662303 4.243292 4.261102 2.439735 2.786115 1.780267 0.000000 0.9945189 0.4804381 0.3759682 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= 159 160 160 160 160 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4869 LenP2D= 17393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.71D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -796.521364368397 -796.589553674730 -0.068189306333 -796.812905694704 -0.223352019974 -796.028866196410 0.784039498294 -796.883455216767 -0.854589020357 -796.940059027959 -0.056603811192 -796.948571956655 -0.008512928696 -796.948837862013 -0.000265905358 -796.948857006712 -0.000019144699 -796.948860445166 -0.000003438454 -796.949069403866 -0.000208958700 -796.949069101812 0.000000302054 -796.949069613552 -0.000000511739 -796.949069664622 -0.000000051071 -796.949069670461 -0.000000005839 -796.949069670650 -0.000000000188 -796.949069670687 -0.000000000038 -796.949069670743 -0.000000000055 -796.949069671 18 7.950158621136e+02 -3.914818660278e+03 1.298443866318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86872249e-01 -5.90601524e-01 -6.10466716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.054918787 0.014176076 -0.014481468 -0.049943057 0.002071488 0.032651695 0.009280576 0.018892652 -0.011087561 -0.012906527 0.018061470 0.010592188 0.021727513 -0.013137474 0.000904996 -0.014089817 -0.018778811 0.009103816 -0.002437201 -0.001654957 0.004994061 -0.006099266 0.008743683 -0.016030533 -0.007461655 0.001834328 0.016839903 0.010188658 -0.001823225 -0.008919318 0.000684993 -0.021414798 -0.008727340 -0.027813309 0.032813790 0.001980187 0.024811363 0.039564393 -0.008490326 -0.013777930 -0.043449144 0.016390873 0.011236599 -0.035004519 -0.021175656 -0.003094955 0.005981372 0.002356212 0.004373995 0.008298360 0.002044810 0.001210195 -0.007671172 0.002073557 -0.001791189 -0.002305440 -0.005403874 0.002822796 -0.000674307 -0.004136505 -0.001840566 -0.004523764 -0.001479721 0.054918787 0.017575857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -796.978963589913 -796.979113881563 -0.000150291649 -796.979103202236 0.000010679327 -796.979115976301 -0.000012774065 -796.979087098729 0.000028877572 -796.979086355962 0.000000742767 -796.979087426227 -0.000001070265 -796.979087430638 -0.000000004412 -796.979087506039 -0.000000075401 -796.979087507759 -0.000000001721 -796.979087507795 -0.000000000035 -796.979087507817 -0.000000000022 -796.979087507833 -0.000000000017 -796.979087508 13 7.936114863980e+02 -3.858626249524e+03 1.271433701078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.863779 -18.862167 -18.822330 -18.821790 -18.820469 -18.820196 -10.084319 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85907 0.96787 0.89146 1.17177 1.03633 1.17230 0.33198 0.22328 0.40308 1.13253 0.85908 0.96825 0.88892 1.18369 1.02149 1.17920 0.36822 0.18370 0.40296 1.13258 0.85906 0.98663 0.84557 1.28478 1.05445 1.02552 0.41771 0.24460 0.29140 1.13258 0.85906 0.98663 0.84717 1.22585 1.08628 1.05247 0.39560 0.25174 0.30353 1.13258 0.85905 0.98825 0.84169 1.22583 1.10620 1.03185 0.32015 0.28720 0.33326 1.13257 0.85906 0.98673 0.84467 1.17651 1.07825 1.11059 0.34739 0.23360 0.37054 1.17430 0.81403 0.72537 0.62881 0.84866 0.88169 0.91083 0.06644 0.06805 0.18926 1.17428 0.81405 0.72563 0.62437 0.85040 0.91009 0.88774 0.06143 0.12198 0.12472 1.17429 0.81409 0.72615 0.60986 0.85275 0.86272 0.92766 0.09051 0.03647 0.18860 1.17429 0.81408 0.72644 0.60530 0.85665 0.84984 0.93611 0.05869 -0.00218 0.21114 1.17431 0.81418 0.72477 0.67841 0.85887 0.91979 0.87457 0.14378 0.18662 0.13159 1.17466 0.81388 0.80395 0.27282 0.83641 0.80732 0.78351 0.14092 0.06768 0.10985 1.17467 0.81387 0.80654 0.27187 0.82522 0.80355 0.79832 0.15351 0.05293 0.12535 1.17469 0.81386 0.80649 0.27525 0.90869 0.78133 0.72889 0.11697 0.07667 0.13597 1.17468 0.81389 0.80746 0.28354 0.85374 0.81776 0.75158 0.13762 0.04885 0.14146 0.50473 0.15640 0.50419 0.16641 0.51009 0.17691 0.50795 0.18477 0.51162 0.23591 0.50888 0.19656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C H H H H H H -0.189687 -0.188040 -0.142307 -0.140906 -0.126045 -0.139901 -0.307439 -0.294686 -0.283090 -0.230349 -0.506898 0.188992 0.174184 0.181190 0.169427 0.338868 0.329399 0.312996 0.307274 0.252464 0.294554 0.00000 -1.20162322e-01 -3.59699878e-01 -5.58482870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3054 -0.9143 -1.4195 1.7159 -116.2349 -98.8444 -81.3456 -1.7452 7.2855 2.0861 -17.4266 -0.0361 17.4627 -1.7452 7.2855 2.0861 -9.7545 6.9413 2.2107 7.6840 28.8364 -13.5175 -1.8778 -2.5269 0.3722 26.9223 -2566.3316 -1086.1525 -319.3102 -14.6654 26.2969 -32.8100 -0.6919 16.8032 1.0201 -672.7271 -438.9992 -238.3379 14.9385 12.9275 1.4293 0 -796.9790875 4.169E-9 8.716E-5 -12.9562608,-0.0268492,12.98311,-1.2975464,5.4165699,1.5509503 C01 [X(C9H6O6)] -0.1201623 -0.3596999 -0.5584829 @ -0.000006784 -0.000181974 0.000141384 -0.000020647 0.000083022 0.000061501 -0.000004838 -0.000094416 -0.000038512 0.000016565 -0.000008485 0.000071600 0.000012065 0.000015981 0.000090690 -0.000003927 0.000046126 -0.000003577 0.000001344 -0.000012969 -0.000129975 -0.000096419 0.000039205 0.000156273 0.000091467 0.000008074 0.000103513 -0.000070440 -0.000025171 0.000039501 -0.000009243 0.000006336 0.000027412 -0.000064899 0.000191323 0.000172294 0.000028552 -0.000064292 -0.000173264 0.000001001 0.000057528 -0.000418441 0.000116666 -0.000069746 -0.000035898 0.000022087 -0.000004014 -0.000004229 0.000007603 -0.000004478 0.000002252 -0.000049216 0.000001021 -0.000017336 0.000006326 0.000011163 -0.000007885 0.000010035 0.000007663 -0.000017791 0.000012704 -0.000001897 -0.000019513 204.09269999999992 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000110757 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16261.inp" -scrdir="/scratch/" chk=000110757-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 000110757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000425 0.000092 0.006209 0.001682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.504583e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.6019760744 162 384 162 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 204.09269999999992 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.784047 0.000000 2.341150 5.498085 0.000000 5.531833 2.335720 4.671353 0.000000 2.345536 6.279267 4.630531 6.596905 0.000000 6.277756 2.336847 6.536769 4.620837 6.197824 0.000000 2.416443 3.497576 2.506515 3.173872 3.623624 4.561403 0.000000 3.684492 2.431807 3.093000 2.499012 4.873262 3.659597 1.553205 0.000000 2.416255 3.805918 3.609178 4.244187 2.508771 4.119595 1.547869 2.500399 0.000000 4.096286 2.435120 4.076393 3.665355 4.741219 2.499694 2.484208 1.552023 2.481199 0.000000 3.268328 3.579193 4.124101 4.685136 3.348462 3.160708 2.462731 2.511332 1.568656 1.559072 0.000000 1.439846 4.888905 1.231134 4.354132 3.527423 5.773837 1.538338 2.583665 2.422832 3.410676 3.162422 0.000000 4.946605 1.442815 4.321708 1.230600 5.881887 3.528008 2.552202 1.534990 3.406304 2.457824 3.568399 3.849921 0.000000 1.461961 5.318222 3.537174 5.496139 1.227810 5.507822 2.428813 3.700626 1.526626 3.751099 2.556726 2.371638 4.781340 0.000000 5.386147 1.446298 5.420366 3.530200 5.660883 1.230431 3.468983 2.452691 3.332725 1.534548 2.573390 4.711640 2.367647 4.793119 0.000000 2.968224 3.705421 2.948961 2.811820 4.060568 5.145904 1.106006 2.214930 2.232465 3.369573 3.422955 2.143463 2.609479 2.979397 4.044682 0.000000 3.932262 3.184457 2.668778 2.829540 5.525083 4.439595 2.195729 1.103867 3.367483 2.249299 3.281204 2.630420 2.156464 4.313617 3.259571 2.798200 0.000000 3.298671 3.717008 4.551304 4.278249 2.790416 4.026414 2.243106 3.088912 1.101033 3.029270 2.221802 3.361591 3.539251 2.169443 3.392794 2.502262 4.097234 0.000000 4.600081 3.125809 4.318642 4.360218 5.411351 2.847265 3.310288 2.231745 3.390958 1.103400 2.204798 3.892987 3.193319 4.448746 2.141317 4.263971 2.451465 4.057978 0.000000 3.011355 4.506653 3.908988 5.458450 3.304035 3.981650 2.941547 3.060219 2.211760 2.187690 1.104419 3.095245 4.363835 2.593133 3.450508 4.003282 3.532216 3.079291 2.364578 0.000000 4.124759 3.846380 5.211687 5.332613 3.596663 2.809979 3.408734 3.413609 2.232233 2.223631 1.101473 4.205448 4.193456 3.130255 2.662304 4.243293 4.261102 2.439735 2.786115 1.780267 0.000000 C9H6O6 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 0 204.09269999999992 AuxInfo=1/0/N:11,9,10,7,8,14,15,12,13,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:21OOO1O1O1O1CCCCCC3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s3s7;s2s4s8;s1s5s9;s2s6s10;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9945189 0.4804381 0.3759682 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= 5253 NPrTT= 27828 LenC2= 4869 LenP2D= 17393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.71D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -796.565667083956 -796.614340950427 -0.048673866471 -796.796259198765 -0.181918248339 -795.609697574380 1.186561624386 -796.869469984236 -1.259772409857 -796.931988939925 -0.062518955689 -796.925800841684 0.006188098241 -796.971177642663 -0.045376800979 -796.978907263683 -0.007729621019 -796.979129664073 -0.000222400391 -796.979131165920 -0.000001501847 -796.979089148490 0.000042017430 -796.979088114639 0.000001033851 -796.979089524363 -0.000001409724 -796.979089537853 -0.000000013490 -796.979089564482 -0.000000026629 -796.979089566455 -0.000000001973 -796.979089566499 -0.000000000045 -796.979089566538 -0.000000000038 -796.979089566537 0.000000000000 -796.979089567 20 7.936115036988e+02 -3.858626255371e+03 1.271433686031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337935. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.84D-15 1.52D-09 XBig12= 2.13D+02 7.03D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 1.21D+02 1.73D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 7.54D-01 9.39D-02. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 1.19D-03 3.51D-03. 58 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 3.12D-07 4.47D-05. 8 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 2.36D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 6.76D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.636 1.274 119.343 0.212 1.564 78.076 175.803 2.845 259.539 -0.087 9.633 148.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.800S Wed Aug 9 20:21:35 2017 -18.86378 -18.86217 -18.82233 -18.82179 -18.82047 -18.82020 -10.08432 -10.08387 -10.08360 -10.08258 -9.99291 -9.98994 -9.98769 -9.98766 -9.97111 -1.07435 -1.07248 -1.03084 -1.02962 -0.98961 -0.98938 -0.85594 -0.76466 -0.74380 -0.66784 -0.64614 -0.60658 -0.59861 -0.56652 -0.55178 -0.51338 -0.48518 -0.47258 -0.46685 -0.45209 -0.44617 -0.43787 -0.42679 -0.42139 -0.41461 -0.41122 -0.40189 -0.39482 -0.39104 -0.36811 -0.36312 -0.36092 -0.35679 -0.32051 -0.32031 -0.29493 -0.29247 -0.27197 -0.26979 -0.12011 -0.11861 -0.09411 -0.09252 0.00101 0.01652 0.02786 0.03680 0.05704 0.06603 0.07807 0.08310 0.09335 0.09421 0.10891 0.11973 0.13808 0.14264 0.15660 0.16944 0.18213 0.19762 0.20959 0.22021 0.22691 0.23704 0.25135 0.26162 0.26710 0.27367 0.27563 0.28241 0.29396 0.31150 0.31899 0.34474 0.34992 0.36184 0.36292 0.37014 0.37622 0.38482 0.40420 0.41660 0.43053 0.43431 0.43502 0.45820 0.46930 0.47897 0.48236 0.50365 0.51959 0.52817 0.58352 0.63097 0.65185 0.66971 0.67695 0.69499 0.70854 0.72033 0.75145 0.76582 0.77893 0.78584 0.79818 0.80706 0.82502 0.83720 0.85066 0.85920 0.87173 0.89400 0.92787 0.95311 0.98965 1.01018 1.04906 1.08574 1.08710 1.12120 1.13974 1.15856 1.21565 1.33876 1.43224 1.59629 1.61522 1.63372 1.65510 1.66522 1.68911 22.26944 22.36263 22.38105 22.43131 22.46717 22.56598 22.58097 22.60355 22.61410 41.43955 41.45019 41.47346 41.48633 41.48872 41.49528 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 O O O O O O C C C C C C C C C H H H H H H -0.189687 -0.188049 -0.142307 -0.140898 -0.126046 -0.139899 -0.307409 -0.294683 -0.283057 -0.230355 -0.506893 0.188997 0.174187 0.181184 0.169422 0.338847 0.329393 0.312968 0.307280 0.252456 0.294550 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 O O O O O O C C C C C C C C C -0.189687 -0.188049 -0.142307 -0.140898 -0.126046 -0.139899 0.031438 0.034710 0.029910 0.076925 0.040113 0.188997 0.174187 0.181184 0.169422 0.00000 1.25356248e-01 -3.58952939e-01 5.57813369e-01 1.10635693e+02 1.27396602e+00 1.19343091e+02 2.12063996e-01 1.56428824e+00 7.80762373e+01 -17.0465 -9.2618 -0.0009 -0.0008 -0.0006 5.3151 31.3601 66.3369 123.0296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2996 66.2807 123.0238 125.8026 136.8616 142.8217 202.4306 275.2077 361.0298 373.7563 457.0915 466.5513 503.2240 552.4949 577.1397 578.1807 628.3647 632.8638 660.2503 688.6178 713.8504 758.9016 788.9585 806.4675 825.2057 845.7991 897.0164 926.6473 935.3576 938.3724 1036.3926 1048.3638 1074.7416 1085.0257 1108.5044 1115.4579 1173.2846 1183.9735 1218.2630 1232.8041 1250.5187 1261.2546 1280.1897 1288.8926 1299.7159 1335.7073 1476.6100 1701.5950 1709.3998 1770.9600 1781.2740 3025.4403 3029.5937 3045.4424 3058.2382 3081.7084 3106.5543 10.3234 5.3499 10.0207 14.6811 12.7115 7.3490 10.8430 2.9196 10.5889 11.0249 6.7322 8.3008 5.7941 6.3319 12.8179 10.1880 4.2914 7.8655 6.0086 7.7899 5.9627 6.3128 5.5670 9.7832 7.6809 6.9009 2.8098 2.0504 3.3443 3.4061 2.4616 2.8607 1.8058 2.0329 8.2692 7.2128 1.5346 1.8454 1.2818 1.4548 1.5244 1.4079 1.5184 1.4234 1.5476 1.3279 1.0785 12.9611 12.9657 12.7646 12.7805 1.0830 1.0660 1.0841 1.0857 1.0884 1.1019 0.0060 0.0138 0.0894 0.1369 0.1403 0.0883 0.2618 0.1303 0.8132 0.9074 0.8287 1.0646 0.8645 1.1388 2.5155 2.0066 0.9983 1.8561 1.5433 2.1764 1.7902 2.1421 2.0417 3.7489 3.0817 2.9086 1.3321 1.0373 1.7239 1.7671 1.5578 1.8524 1.2289 1.4101 5.9867 5.2876 1.2446 1.5241 1.1208 1.3027 1.4045 1.3195 1.4662 1.3932 1.5403 1.3959 1.3854 22.1108 22.3220 23.5872 23.8924 5.8403 5.7645 5.9242 5.9828 6.0902 6.2655 1.1567 6.0545 15.8700 0.9133 1.5332 7.1743 0.7436 2.3463 14.9791 6.4837 0.9240 4.9349 19.9111 24.8586 3.1638 2.4418 4.3652 14.4793 5.4456 12.6800 21.5069 19.5023 37.2244 142.9257 118.5232 208.2300 16.0262 2.4474 71.8118 114.1103 61.4949 68.7691 21.2284 6.9087 284.8069 6.7723 19.8234 29.1980 3.4330 4.7701 0.2558 0.2573 3.9338 5.7323 1.2056 1.3363 17.8177 379.0626 565.8147 175.6668 43.7293 4.0054 11.0905 3.8347 5.0858 1.2728 3.1844 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 -0.02 0.09 0.03 -0.03 0.03 0.03 -0.14 0.30 -0.11 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