Gaussian 09 GINC-KIMIK2019 CBGUSER 000069085 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14754.inp" -scrdir="/scratch/" chk=000069085.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 000069085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 2 2 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 (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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 3 3 7 12 13 6 7 9 8 12 10 11 14 13 15 11 16 17 18 19 1.252 1.2519 1.4258 1.352 1.3501 1.4102 1.4045 1.3998 1.4047 1.3964 1.3961 1.3947 1.0876 1.3865 1.0746 1.3929 1.0872 1.0862 1.0866 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 12 6 6 7 5 5 8 3 3 5 6 6 11 5 5 13 7 7 11 8 8 10 4 4 6 4 4 9 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 7 13 7 9 9 8 12 12 5 10 10 11 14 14 13 15 15 11 16 16 10 17 17 6 18 18 9 19 19 122.4886 118.756 118.7554 116.419 119.1168 118.9526 121.9306 119.8249 117.4778 122.6973 122.0145 117.4107 120.5748 120.2969 120.6033 119.0998 118.4727 130.4018 111.1255 120.1318 122.5377 117.3305 120.0548 119.9199 120.0254 124.46 114.3114 121.2286 124.218 114.939 120.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 13 13 12 12 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 5 5 15 15 7 7 16 16 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 5 10 5 10 6 18 9 19 8 12 8 12 3 10 3 10 13 15 13 15 11 14 11 14 4 18 4 18 11 16 11 16 10 17 10 17 4 19 4 19 8 17 8 17 -179.9893 -0.0031 -0.0109 179.9752 -0.0198 -179.9937 0.0042 -179.9915 -0.0048 -179.9999 179.9907 -0.0044 179.9906 0.0049 -0.0047 -179.9905 -0.0095 179.9836 179.9859 -0.021 0.0048 -179.9926 179.9995 0.0022 0.02 179.9922 -179.9749 -0.0026 -179.9912 0.0078 -0.0049 179.9941 -0.0047 -179.9973 179.9927 0.0001 0.01 -179.9945 -179.9843 0.0111 0.0047 179.9973 -179.9943 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3875 LenP2D= 14032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.57D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01351 0.01866 0.02027 0.02044 0.02049 0.02090 0.02093 0.02154 0.02160 0.02171 0.02176 0.02191 0.02196 0.02290 0.02309 0.09577 0.11442 0.15756 0.16000 0.16006 0.16011 0.16014 0.22092 0.22362 0.23188 0.23528 0.24200 0.24537 0.25078 0.31505 0.34881 0.35101 0.35173 0.35257 0.35338 0.36174 0.36705 0.39196 0.40600 0.42286 0.43266 0.44695 0.45421 0.46144 0.47113 0.47854 0.51573 0.52834 0.63331 0.76964 0.82450 RFO step: Lambda=-8.52091769D-07. 1 2 0.00037731 0.00000011 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.44396 2.44242 2.81429 2.54029 2.61690 2.74773 2.73250 2.71229 2.70128 2.71670 2.64945 2.63906 2.07158 2.64250 2.05669 2.68476 2.06579 2.06722 2.07460 2.06884 2.14276 2.05826 2.08216 2.03207 2.02655 2.03096 2.22568 2.11405 2.06871 2.10043 2.14412 2.01423 2.12483 2.10358 2.07267 2.10694 2.08800 2.09726 2.09793 2.10873 2.06342 2.11104 2.08864 2.10989 2.08466 2.17156 2.03325 2.07838 2.17508 2.00962 2.09849 -3.14143 0.00016 -0.00038 3.14122 0.00001 3.14158 0.00000 3.14158 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14158 3.14159 0.00002 3.14159 0.00000 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00024 -0.00008 0.00015 -0.00009 0.00023 0.00005 0.00010 0.00023 -0.00008 0.00018 0.00027 0.00011 0.00001 0.00005 0.00000 -0.00008 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00009 -0.00004 -0.00002 0.00013 -0.00007 -0.00006 -0.00002 0.00006 -0.00004 0.00020 0.00000 -0.00020 0.00000 0.00005 -0.00004 0.00000 0.00010 -0.00011 0.00006 0.00002 -0.00008 0.00004 -0.00006 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00003 0.00004 0.00005 0.00010 0.00012 0.00004 0.00005 0.00007 0.00008 0.00007 0.00002 0.00015 0.00005 0.00005 0.00002 0.00002 0.00002 0.00003 0.00034 -0.00013 -0.00020 0.00000 0.00008 -0.00003 -0.00006 -0.00005 0.00004 0.00001 0.00003 0.00006 -0.00008 0.00000 0.00004 -0.00003 -0.00002 0.00018 -0.00016 0.00002 0.00006 -0.00008 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00004 -0.00016 -0.00016 0.00015 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 -0.00020 0.00023 -0.00023 0.00040 -0.00008 0.00002 0.00047 -0.00029 0.00031 0.00054 0.00021 0.00000 -0.00006 -0.00005 -0.00028 -0.00006 0.00002 0.00001 0.00000 -0.00031 0.00042 -0.00011 -0.00009 0.00052 -0.00020 -0.00033 -0.00009 0.00014 -0.00005 0.00069 -0.00002 -0.00067 -0.00009 0.00031 -0.00022 0.00004 0.00052 -0.00056 0.00022 0.00019 -0.00041 0.00010 -0.00031 0.00021 0.00006 -0.00011 0.00005 0.00005 -0.00038 0.00034 -0.00009 -0.00010 0.00009 0.00009 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00038 -0.00014 0.00026 -0.00019 0.00045 0.00003 0.00013 0.00051 -0.00023 0.00038 0.00062 0.00028 0.00002 0.00009 -0.00001 -0.00022 -0.00004 0.00004 0.00003 0.00003 0.00002 0.00029 -0.00031 -0.00010 0.00060 -0.00022 -0.00038 -0.00014 0.00019 -0.00005 0.00072 0.00003 -0.00076 -0.00009 0.00034 -0.00025 0.00002 0.00070 -0.00072 0.00024 0.00025 -0.00049 0.00014 -0.00035 0.00021 0.00004 -0.00012 0.00009 0.00007 -0.00037 0.00030 -0.00025 -0.00025 0.00024 0.00024 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.44358 2.44228 2.81455 2.54010 2.61735 2.74775 2.73263 2.71280 2.70105 2.71708 2.65007 2.63934 2.07160 2.64259 2.05668 2.68453 2.06575 2.06726 2.07463 2.06888 2.14279 2.05855 2.08185 2.03197 2.02715 2.03074 2.22529 2.11391 2.06890 2.10038 2.14485 2.01427 2.12407 2.10348 2.07302 2.10668 2.08802 2.09796 2.09721 2.10897 2.06367 2.11055 2.08878 2.10954 2.08487 2.17160 2.03313 2.07846 2.17515 2.00925 2.09879 3.14150 -0.00009 -0.00014 3.14146 0.00000 -3.14159 0.00000 -3.14159 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000074 0.001436 0.000377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.345413e-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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 3 3 7 12 13 6 7 9 8 12 10 11 14 13 15 11 16 17 18 19 1.2933 1.2925 1.4893 1.3443 1.3848 1.454 1.446 1.4353 1.4295 1.4376 1.402 1.3965 1.0962 1.3984 1.0884 1.4207 1.0932 1.0939 1.0978 1.0948 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0|-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 1 1 2 12 6 6 7 5 5 8 3 3 5 6 6 11 5 5 13 7 7 11 8 8 10 4 4 6 4 4 9 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 7 13 7 9 9 8 12 12 5 10 10 11 14 14 13 15 15 11 16 16 10 17 17 6 18 18 9 19 19 122.7712 117.9296 119.2992 116.4289 116.1127 116.3654 127.5219 121.1261 118.5284 120.3455 122.8493 115.4071 121.7436 120.526 118.7555 120.7186 119.6333 120.1644 120.2023 120.8213 118.2252 120.9535 119.6704 120.8875 119.4421 124.4212 116.4966 119.0822 124.6227 115.1429 120.2344 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 2 13 13 12 12 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 5 5 15 15 7 7 16 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 5 10 5 10 6 18 9 19 8 12 8 12 3 10 3 10 13 15 13 15 11 14 11 14 4 18 4 18 11 16 11 16 10 17 10 17 4 19 4 19 8 17 8 180.0092 0.0093 -0.0217 179.9784 0.0006 -180.0007 -0.0001 -180.0005 -0.0005 179.9996 -180.0001 0.0 -179.9993 0.0006 0.0003 180.0002 0.0005 -179.9996 -179.9991 0.0009 0.0001 -179.9996 -180.0 0.0002 -0.0005 180.0008 -180.0004 0.0009 -180.0004 0.0001 -0.0003 -179.9998 0.0003 -179.9997 -180.0 0.0 -0.0005 -180.0 179.9996 0.0001 -0.0002 179.9999 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.195182 0.000000 1.252046 1.251928 0.000000 6.338581 4.959804 5.133408 0.000000 3.595148 2.774171 2.475597 2.815376 0.000000 4.732582 4.181036 3.749760 2.431964 1.410181 0.000000 2.306073 2.305968 1.425759 4.219695 1.404503 2.426671 0.000000 4.912856 4.971758 4.216941 3.715319 2.435622 1.404718 2.792251 0.000000 4.150987 2.545749 2.900738 2.418792 1.399751 2.420535 2.451833 3.706034 0.000000 2.674552 3.548770 2.411322 5.060946 2.432363 2.800975 1.396069 2.414823 3.723231 0.000000 4.067477 4.719644 3.697924 4.859931 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0.00017 0.41289 1.31321 -0.51158 -0.00411 -0.00134 -0.72597 -0.76290 0.12451 0.00117 -0.00008 -0.30271 2.12093 -0.74760 -0.54533 -0.74383 -0.00029 -0.06602 -0.00039 -0.02081 -0.63779 0.50493 -0.00079 0.52062 -0.36439 0.00137 -2.37113 0.53176 -0.38577 -0.00238 -1.58622 -0.20301 -0.93165 -0.00174 -0.73684 -0.81008 -0.38515 -0.00151 -0.23633 0.80275 -0.00680 -0.25123 2.01337 -0.98772 -0.71193 -0.59796 -0.38727 0.38630 0.48641 -0.29203 -0.93106 -1.96847 1.30890 0.13115 -0.62012 -0.04604 1.79148 -1.34599 -2.20799 -1.44240 0.15863 -0.39786 -2.32976 -0.65921 0.51548 -0.10027 0.07410 -0.10440 -0.06420 -0.03088 0.03239 0.10675 -0.02360 0.01631 -0.01934 -0.12768 0.02879 0.03576 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13266 0.85889 0.98458 0.91989 0.94077 1.33647 1.04781 0.19958 0.41236 0.36221 1.13264 0.85890 0.98252 0.92140 1.35813 0.93329 1.04368 0.41630 0.18858 0.37256 1.15951 0.83051 0.89675 0.58409 0.99689 0.99011 0.98710 0.10599 0.11332 0.30310 1.15977 0.83030 0.89383 0.73542 1.17402 0.94687 0.80469 0.25793 -0.10526 0.27833 1.17424 0.81375 0.75987 0.38152 0.92513 0.95352 0.78382 -0.11560 -0.11352 0.20405 1.17423 0.81377 0.75929 0.38111 0.94252 0.93384 0.79280 -0.20645 -0.21177 0.21038 1.17424 0.81381 0.76364 0.33962 0.88706 0.88273 0.85891 -0.09165 -0.06093 0.21521 1.17439 0.81394 0.75975 0.56706 0.95011 0.94226 0.72117 0.15980 0.09707 0.21815 1.17430 0.81392 0.75572 0.52619 0.95457 0.95650 0.74174 0.02687 0.08481 0.22172 1.17437 0.81398 0.76035 0.55362 0.98173 0.92198 0.71989 0.16354 0.07874 0.20082 1.17435 0.81411 0.75552 0.52052 0.92291 0.95352 0.75799 -0.05924 0.12647 0.23779 1.17437 0.81398 0.76478 0.53357 0.94982 0.91000 0.74478 0.18311 0.22290 0.21271 1.17439 0.81403 0.76853 0.51641 0.92097 0.94195 0.73933 0.16298 0.14639 0.21924 0.51665 0.22911 0.50963 0.18094 0.50941 0.19548 0.51717 0.23341 0.52026 0.21167 0.52121 0.22212 1.4267 4.1877 0.0005 4.4241 -90.9102 -64.1528 -74.9893 -3.1336 -0.0008 -0.0036 -14.2261 12.5313 1.6948 -3.1336 -0.0008 -0.0036 -0.3293 21.1328 -0.0006 14.1866 37.4887 0.0052 -6.4577 -5.1126 -0.0017 0.0017 -1960.1836 -895.6125 -75.7008 28.9952 0.0048 -45.0970 -0.0215 0.0023 0.0051 -422.9002 -288.4887 -196.8692 -0.0131 -0.0068 8.4079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.269940 0.000000 1.293286 1.292472 0.000000 6.581917 5.267466 5.362383 0.000000 3.721305 2.907421 2.577774 2.896842 0.000000 4.844968 4.350887 3.861463 2.461424 1.454035 0.000000 2.386367 2.402559 1.489261 4.337958 1.445975 2.460863 0.000000 4.992688 5.130792 4.315576 3.743234 2.511253 1.429456 2.830370 0.000000 4.416497 2.819171 3.130007 2.464454 1.435282 2.455169 2.584368 3.782752 0.000000 2.699395 3.625670 2.444439 5.145534 2.487918 2.825860 1.402031 2.435771 3.844739 0.000000 4.119006 4.848622 3.774596 4.912992 2.890720 2.453890 2.454636 1.396530 4.321441 1.420712 0.000000 6.152337 5.293733 5.059680 1.344263 2.485485 1.437617 3.777974 2.487273 2.778128 4.263475 3.765646 0.000000 5.804852 4.168639 4.523368 1.384805 2.449523 2.773797 3.824237 4.201998 1.398352 4.930884 5.090099 2.319876 0.000000 6.059925 6.209515 5.411692 4.041441 3.492996 2.180086 3.926516 1.096235 4.635030 3.437021 2.171655 2.697657 4.797182 0.000000 4.127493 2.125530 2.858190 3.434325 2.194172 3.455469 2.870243 4.690733 1.088352 4.258250 5.010554 3.865163 2.161272 5.616905 0.000000 2.281183 3.876060 2.586368 6.213320 3.462642 3.918850 2.147187 3.431931 4.726213 1.093169 2.193414 5.356459 5.909067 4.350680 4.964970 0.000000 4.726556 5.782967 4.622268 5.879714 3.984473 3.451684 3.437488 2.171513 5.415307 2.177834 1.093924 4.656047 6.153379 2.518084 6.091570 2.520732 0.000000 7.036409 6.346536 6.017314 2.080649 3.479881 2.192316 4.650795 2.707334 3.875834 4.890956 4.099414 1.097833 3.308240 2.452495 4.962494 5.970151 4.805756 0.000000 6.511782 4.622463 5.218723 2.098694 3.447161 3.867890 4.739422 5.295243 2.166950 5.933109 6.171257 3.288050 1.094784 5.860785 2.497125 6.867646 7.240544 4.171064 0.000000 1.3593426 0.7125714 0.4675043 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3861 LenP2D= 13894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.61D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.361652184564 -605.459143044012 -0.097490859448 -605.613858859816 -0.154715815803 -605.623746503679 -0.009887643863 -605.634973060967 -0.011226557288 -605.636874249070 -0.001901188104 -605.637078110322 -0.000203861252 -605.637113394698 -0.000035284376 -605.637126407704 -0.000013013006 -605.637128152013 -0.000001744309 -605.637020354031 0.000107797982 -605.637020490694 -0.000000136663 -605.637020469895 0.000000020799 -605.637020506859 -0.000000036963 -605.637020515909 -0.000000009050 -605.637020516859 -0.000000000950 -605.637020516932 -0.000000000073 -605.637020516946 -0.000000000014 -605.637020517 18 6.039921445840e+02 -2.891264456993e+03 9.427418788681e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61325985e-01 1.64755897e+00 2.16259209e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.051778825 0.020224943 0.000012377 0.001027439 -0.052576805 0.000004382 0.005329215 0.006737246 -0.000034016 0.019482459 0.021810888 0.000013978 -0.019330668 -0.022956111 0.000007289 -0.000350161 0.008708337 0.000005349 -0.005464074 0.034241554 0.000003323 -0.005094370 0.018206857 0.000004853 0.032631994 -0.029403278 0.000011580 -0.014373082 -0.002675267 0.000011216 0.016767636 0.012676867 -0.000009625 0.033003953 -0.011910369 -0.000046094 0.000944816 -0.008586390 0.000006888 0.006000610 0.002291163 0.000002454 -0.014829291 0.004484368 -0.000003794 -0.005655247 -0.006543858 0.000001133 -0.002078798 0.004911617 0.000000457 0.003034083 0.007645470 0.000011207 0.000732311 -0.007287232 -0.000002957 0.052576805 0.015513154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.659044185443 -605.660074702496 -0.001030517053 -605.660069199344 0.000005503152 -605.660072137685 -0.000002938341 -605.660067273181 0.000004864504 -605.660090268436 -0.000022995254 -605.660054690854 0.000035577582 -605.660054735277 -0.000000044423 -605.660054751578 -0.000000016301 -605.660054801770 -0.000000050193 -605.660054805084 -0.000000003314 -605.660054805436 -0.000000000352 -605.660054805712 -0.000000000276 -605.660054805724 -0.000000000012 -605.660054805730 -0.000000000005 -605.660054806 15 6.029255927918e+02 -2.854118050655e+03 9.248501220193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -18.808503 -18.806790 -14.220793 -14.022116 -9.994166 -9.971038 -9.964135 -9.958784 -9.956149 -9.956030 -9.955956 -9.950321 -9.933361 -1.117796 -0.960999 -0.889756 -0.831157 -0.762902 -0.745863 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13276 0.85883 0.99089 0.93221 0.93615 1.30466 1.04594 0.22045 0.41093 0.37258 1.13275 0.85884 0.98978 0.93214 1.35735 0.89294 1.04052 0.43874 0.19134 0.37729 1.15968 0.83046 0.89430 0.65174 0.97582 0.96423 0.96406 0.11695 0.10632 0.31189 1.15982 0.83027 0.89508 0.75299 1.16115 0.93942 0.80630 0.26655 -0.10468 0.28147 1.17436 0.81384 0.75582 0.44766 0.89780 0.93439 0.76793 -0.15773 -0.13165 0.20875 1.17434 0.81382 0.75407 0.46898 0.92141 0.91617 0.77601 -0.19803 -0.20354 0.22162 1.17437 0.81385 0.76081 0.40962 0.84721 0.87259 0.84983 -0.11524 -0.07236 0.22552 1.17442 0.81396 0.75953 0.57541 0.94622 0.93054 0.72108 0.15292 0.09872 0.22373 1.17437 0.81398 0.75551 0.54522 0.94435 0.93380 0.74224 0.04873 0.09665 0.22763 1.17441 0.81400 0.75972 0.57647 0.97850 0.91030 0.71665 0.15601 0.07385 0.20720 1.17438 0.81414 0.75460 0.53781 0.91571 0.94503 0.75521 -0.04668 0.12827 0.23815 1.17441 0.81401 0.76548 0.55101 0.92983 0.91192 0.74003 0.17758 0.20860 0.21570 1.17444 0.81411 0.76789 0.52088 0.90616 0.92926 0.73932 0.14474 0.13144 0.22336 0.51274 0.23840 0.50560 0.19110 0.50485 0.20133 0.51316 0.23978 0.51539 0.22388 0.51506 0.23270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.205395 -0.211696 0.024549 0.011624 0.288838 0.355175 0.233797 -0.396542 -0.282470 -0.367113 -0.216619 -0.488568 -0.351597 0.248863 0.303305 0.293818 0.247062 0.260728 0.252241 0.00000 6.38122127e-01 1.59144032e+00 1.25718476e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6219 4.0450 0.0003 4.3581 -91.6613 -64.2002 -75.8198 -3.2628 -0.0010 -0.0019 -14.4342 13.0269 1.4073 -3.2628 -0.0010 -0.0019 4.6103 21.6860 0.0034 17.4146 36.8344 0.0022 -5.8788 -4.9702 0.0013 0.0006 -2128.0096 -914.4439 -77.3412 25.9495 0.0010 -48.6679 0.0016 0.0049 0.0175 -444.1445 -312.1706 -201.4017 -0.0037 -0.0017 8.5313 0 -605.6600548 2.892E-9 1.358E-4 -10.7314863,9.6851685,1.0463177,-2.4257791,-0.0007573,-0.0013984 C01 [X(C9H6N2O2)] 0.6381221 1.5914403 0.0001257 @ 0.000203953 -0.000126577 0.000024198 -0.000023725 0.000084522 0.000023519 -0.000385099 0.000054274 -0.000068064 0.000171791 0.000231115 -0.000000349 -0.000003411 0.000434671 0.000001547 -0.000119350 0.000049570 -0.000001284 0.000017799 -0.000441844 0.000016341 0.000190185 -0.000111519 -0.000000090 -0.000080361 -0.000108519 0.000001507 0.000078674 0.000265721 0.000003952 -0.000229862 -0.000044544 -0.000001553 0.000176564 -0.000115621 0.000001788 -0.000190573 -0.000212864 -0.000000746 -0.000014901 0.000031861 0.000000394 0.000073420 -0.000060401 -0.000000190 0.000031206 0.000055321 -0.000000145 0.000044579 0.000030388 -0.000000169 0.000021645 -0.000009704 -0.000000907 0.000037467 -0.000005847 0.000000250 168.10849999999994 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000069085 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-682.inp" -scrdir="/scratch/" chk=000069085-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 2 2 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 (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| 0.000489 0.000138 0.001434 0.000506 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.019672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.6822560707 142 336 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.269941 0.000000 1.293287 1.292472 0.000000 6.581918 5.267465 5.362383 0.000000 3.721305 2.907421 2.577773 2.896842 0.000000 4.844968 4.350887 3.861462 2.461424 1.454035 0.000000 2.386367 2.402559 1.489260 4.337958 1.445975 2.460862 0.000000 4.992688 5.130792 4.315575 3.743234 2.511253 1.429456 2.830370 0.000000 4.416498 2.819170 3.130007 2.464455 1.435282 2.455169 2.584369 3.782753 0.000000 2.699395 3.625670 2.444438 5.145534 2.487918 2.825859 1.402030 2.435771 3.844739 0.000000 4.119007 4.848622 3.774595 4.912992 2.890720 2.453890 2.454636 1.396530 4.321441 1.420712 0.000000 6.152338 5.293733 5.059680 1.344263 2.485486 1.437617 3.777974 2.487273 2.778128 4.263474 3.765646 0.000000 5.804852 4.168638 4.523368 1.384806 2.449523 2.773797 3.824237 4.201998 1.398352 4.930884 5.090099 2.319877 0.000000 6.059926 6.209515 5.411692 4.041441 3.492997 2.180087 3.926517 1.096235 4.635031 3.437022 2.171656 2.697658 4.797183 0.000000 4.127493 2.125529 2.858190 3.434326 2.194172 3.455469 2.870243 4.690733 1.088353 4.258250 5.010554 3.865163 2.161272 5.616906 0.000000 2.281184 3.876060 2.586368 6.213320 3.462643 3.918850 2.147187 3.431930 4.726213 1.093169 2.193414 5.356459 5.909067 4.350681 4.964970 0.000000 4.726557 5.782967 4.622268 5.879714 3.984474 3.451684 3.437488 2.171513 5.415308 2.177834 1.093925 4.656047 6.153380 2.518085 6.091570 2.520732 0.000000 7.036410 6.346536 6.017314 2.080649 3.479881 2.192316 4.650795 2.707334 3.875834 4.890955 4.099414 1.097833 3.308240 2.452495 4.962494 5.970151 4.805756 0.000000 6.511782 4.622462 5.218723 2.098695 3.447162 3.867890 4.739422 5.295244 2.166950 5.933109 6.171257 3.288051 1.094785 5.860786 2.497126 6.867647 7.240545 4.171065 0.000000 C9H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,8,10,9,13,12,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1NN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;;;s5;s3s5;s6;s5;s7;s8s10;s4s6;s4s9;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.3593426 0.7125714 0.4675043 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= 4095 NPrTT= 21612 LenC2= 3861 LenP2D= 13894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.61D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.371319527098 -605.372319470623 -0.000999943526 -602.997729834366 2.374589636257 -605.335346732561 -2.337616898194 -605.577169588119 -0.241822855558 -605.392729018748 0.184440569371 -605.585189249774 -0.192460231027 -605.623448390157 -0.038259140382 -605.658048857634 -0.034600467477 -605.659946553302 -0.001897695669 -605.660095927332 -0.000149374029 -605.660100106386 -0.000004179054 -605.660068785451 0.000031320935 -605.660068193226 0.000000592225 -605.660068844198 -0.000000650972 -605.660068916540 -0.000000072342 -605.660068941338 -0.000000024798 -605.660068943352 -0.000000002014 -605.660068943436 -0.000000000084 -605.660068943447 -0.000000000011 -605.660068943436 0.000000000011 -605.660068943 21 6.029255227690e+02 -2.854117860157e+03 9.248500123741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.28D-15 1.67D-09 XBig12= 6.95D+02 1.93D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 3.43D+02 5.09D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 1.39D+00 1.44D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 2.08D-03 5.52D-03. 51 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 3.24D-07 6.81D-05. 16 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 2.86D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 4.25D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.649 8.700 149.464 -0.001 0.003 44.749 417.917 41.343 383.240 -0.006 0.003 66.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.900S Sat Jun 3 14:53:17 2017 -18.80850 -18.80679 -14.22079 -14.02212 -9.99417 -9.97104 -9.96414 -9.95878 -9.95615 -9.95603 -9.95596 -9.95032 -9.93337 -1.11780 -0.96100 -0.88976 -0.83116 -0.76290 -0.74586 -0.71297 -0.65656 -0.61403 -0.60244 -0.55810 -0.50946 -0.50239 -0.47931 -0.47722 -0.46791 -0.44924 -0.43738 -0.41828 -0.40533 -0.39461 -0.38094 -0.36507 -0.34553 -0.34290 -0.29947 -0.27937 -0.27147 -0.26533 -0.24561 -0.24203 -0.22273 -0.15264 -0.10089 -0.08584 -0.04054 0.00876 0.04398 0.08611 0.09465 0.09699 0.10214 0.12012 0.12174 0.13532 0.14431 0.16417 0.17636 0.18307 0.20558 0.20842 0.22869 0.22977 0.23728 0.25738 0.25937 0.26661 0.27557 0.29725 0.30977 0.32226 0.32307 0.33285 0.33328 0.34732 0.35228 0.35632 0.37097 0.38111 0.38230 0.39199 0.39778 0.41107 0.42377 0.46668 0.47436 0.49641 0.50220 0.53287 0.53487 0.54906 0.55785 0.57062 0.58576 0.60348 0.62223 0.62672 0.65325 0.67106 0.68598 0.72139 0.72538 0.73420 0.75285 0.80873 0.85067 0.87639 0.88795 0.92547 0.94654 0.95263 0.97416 0.97731 1.02191 1.08971 1.11696 1.15834 1.18865 1.23730 1.25034 1.34966 1.37285 1.41136 1.46999 1.54705 1.74636 22.22688 22.46339 22.52349 22.56039 22.58068 22.64112 22.65463 22.68687 22.73453 31.33298 31.50048 41.44358 41.54831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.205391 -0.211693 0.024542 0.011645 0.288819 0.355194 0.233836 -0.396579 -0.282468 -0.367128 -0.216623 -0.488580 -0.351625 0.248872 0.303320 0.293823 0.247066 0.260721 0.252250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.205391 -0.211693 0.024542 0.011645 0.288819 0.355194 0.233836 -0.147707 0.020852 -0.073305 0.030443 -0.227859 -0.099375 0.00000 -6.77356563e-01 1.57517973e+00 -1.26298904e-04 1.68649424e+02 8.69973741e+00 1.49464130e+02 -1.07002864e-03 2.94934330e-03 4.47487680e+01 0.0006 0.0008 0.0010 2.8088 9.2295 12.5572 14.5859 98.6311 177.4291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7348 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