Gaussian 09 GINC-KIMIK2023 CBGUSER 000143701 EM64L-G09RevD.01 18-Jul-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 126.0917 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4662.inp" -scrdir="/scratch/" chk=000143701.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 000143701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 5 21 4 10 14 4 5 6 11 12 7 8 13 9 15 9 16 17 18 19 20 1.3625 0.9725 1.4632 1.4543 1.02 1.4931 1.3948 1.3949 1.0986 1.0976 1.3947 1.395 1.0869 1.395 1.0867 1.3948 1.086 1.0861 1.0949 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 4 4 5 2 2 2 3 3 11 1 1 3 3 3 8 5 5 9 6 6 9 7 7 8 2 2 2 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 21 10 14 14 5 6 6 3 11 12 11 12 12 3 7 7 8 13 13 9 15 15 9 16 16 8 17 17 18 19 20 19 20 20 109.0492 110.704 109.4212 108.9717 120.7396 119.2594 120.001 112.3276 109.912 110.2293 109.0284 109.6646 105.4424 120.7579 119.2414 120.0007 119.998 120.8107 119.1911 120.0036 120.7938 119.2026 119.9982 120.0102 119.9916 119.9985 120.0109 119.9906 111.285 111.629 109.4496 109.0971 107.4015 107.8277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 14 14 14 4 4 4 14 14 14 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 5 5 15 15 6 6 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 7 3 11 12 3 11 12 18 19 20 18 19 20 2 11 12 2 11 12 1 7 1 7 8 13 8 13 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 179.9948 -0.004 -179.5647 58.8587 -56.9459 60.3182 -61.2584 -177.063 61.2522 -60.9014 179.8043 -178.3623 59.4841 -59.8102 90.0114 -147.9087 -32.9257 -89.9988 32.0811 147.0641 -0.0083 179.9904 -179.998 0.0007 -179.9931 0.127 -0.0033 -179.8831 -179.9937 -0.0049 0.0075 179.9963 -0.0024 -179.9648 179.8794 -0.083 -0.0131 179.9854 179.9979 -0.0035 0.0106 -179.988 179.9731 -0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 3403 NPrTT= 17263 LenC2= 3273 LenP2D= 11714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.00D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00370 0.00854 0.00904 0.01611 0.01962 0.02089 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02196 0.02229 0.05328 0.06325 0.07015 0.07627 0.09868 0.11974 0.13204 0.15753 0.15952 0.16000 0.16000 0.16005 0.16037 0.16127 0.16694 0.21202 0.22069 0.22637 0.23547 0.23748 0.25016 0.25101 0.33038 0.33865 0.33958 0.34035 0.34255 0.34328 0.35107 0.35175 0.35251 0.35270 0.36172 0.37958 0.42217 0.42637 0.44386 0.45184 0.46475 0.47112 0.49444 0.51944 0.53255 RFO step: Lambda=-3.75052535D-07. 1 2 3 0.00223183 0.00000251 0.00000000 0.00000432 0.00000398 0.00000398 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65917 1.86948 2.80186 2.78209 1.94248 2.86860 2.68594 2.67348 2.11780 2.08849 2.67498 2.67343 2.07415 2.66957 2.07561 2.66923 2.06895 2.07036 2.09046 2.11552 2.08717 1.93007 1.99666 1.94733 1.97486 2.11987 2.10857 2.05446 1.93179 1.96124 1.87666 1.90164 1.91786 1.87349 2.04253 2.12602 2.11446 2.12809 2.06602 2.08907 2.09212 2.09609 2.09497 2.08212 2.10003 2.10103 2.09496 2.08699 2.10121 1.91014 1.99911 1.91345 1.87304 1.87706 1.88698 -3.10928 0.05233 -3.12828 1.02449 -1.03334 0.88491 -1.24550 2.97986 1.11712 -0.98675 -3.11119 -2.90974 1.26958 -0.85486 1.53817 -2.58005 -0.53194 -1.57733 0.58763 2.63574 0.06032 -3.10115 -3.10658 0.01513 3.09810 -0.04808 -0.01835 3.11865 3.11950 -0.01887 -0.00126 -3.13963 0.00753 -3.13929 -3.12942 0.00694 -0.01007 3.13938 3.12831 -0.00543 0.00702 3.14069 -3.12934 0.00433 -0.00031 -0.00003 -0.00003 0.00003 0.00003 0.00005 -0.00002 0.00005 0.00009 0.00004 0.00018 0.00002 0.00000 -0.00005 0.00002 0.00007 0.00001 0.00002 0.00001 0.00004 0.00000 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00007 0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00003 0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00005 -0.00002 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00043 -0.00018 -0.00025 -0.00017 -0.00004 0.00015 -0.00020 0.00007 0.00020 0.00007 0.00035 0.00013 -0.00009 0.00003 0.00005 0.00011 0.00006 -0.00002 -0.00004 0.00008 0.00006 0.00031 0.00004 0.00014 -0.00010 -0.00010 -0.00022 0.00033 0.00060 0.00002 0.00035 -0.00003 -0.00017 -0.00083 0.00030 -0.00003 -0.00027 -0.00017 0.00034 -0.00017 0.00015 0.00020 -0.00035 0.00006 -0.00001 -0.00005 -0.00009 0.00013 -0.00004 0.00042 0.00000 0.00018 0.00002 -0.00030 -0.00035 0.00057 0.00063 -0.00051 -0.00093 -0.00015 -0.00061 -0.00103 -0.00025 0.00106 0.00072 0.00104 0.00129 0.00096 0.00128 0.00133 0.00175 0.00064 0.00066 0.00108 -0.00003 -0.00099 -0.00104 -0.00035 -0.00040 0.00091 0.00099 0.00027 0.00034 0.00022 0.00020 0.00027 0.00025 0.00001 -0.00011 -0.00008 -0.00019 0.00002 0.00010 0.00004 0.00011 -0.00016 -0.00023 -0.00004 -0.00012 -0.00035 0.00008 -0.00011 0.00007 0.00004 0.00007 0.00006 0.00004 0.00014 0.00008 0.00012 -0.00010 0.00007 -0.00016 0.00000 0.00005 -0.00004 0.00006 0.00007 0.00005 -0.00003 0.00023 0.00003 0.00032 0.00000 0.00007 0.00000 -0.00007 0.00004 0.00010 0.00019 -0.00044 -0.00011 0.00023 -0.00003 0.00013 -0.00012 0.00019 -0.00028 0.00009 0.00010 -0.00031 0.00020 -0.00015 0.00015 0.00001 0.00005 -0.00001 -0.00005 -0.00026 -0.00011 0.00002 -0.00005 0.00024 0.00020 -0.00015 0.00059 -0.00059 -0.00012 -0.00059 -0.00091 -0.00044 -0.00091 -0.00003 0.00031 0.00011 0.00046 0.00080 0.00060 0.00182 0.00167 0.00163 0.00168 0.00153 0.00149 0.00027 -0.00047 0.00040 -0.00034 0.00006 0.00012 -0.00007 -0.00002 -0.00035 -0.00019 0.00043 0.00058 0.00038 0.00022 0.00033 0.00017 -0.00011 0.00005 -0.00027 -0.00011 -0.00029 -0.00044 -0.00012 -0.00028 -0.00078 -0.00011 -0.00036 -0.00010 0.00000 0.00022 -0.00014 0.00011 0.00034 0.00015 0.00047 0.00003 -0.00003 -0.00013 0.00006 0.00016 0.00002 0.00004 0.00003 0.00014 0.00003 0.00055 0.00009 0.00049 -0.00008 -0.00003 -0.00021 0.00026 0.00064 0.00013 0.00054 -0.00047 -0.00028 -0.00059 0.00028 0.00011 -0.00040 0.00002 0.00006 -0.00008 0.00025 -0.00011 -0.00015 -0.00009 0.00014 -0.00005 -0.00004 0.00012 -0.00008 0.00015 -0.00011 0.00020 -0.00004 -0.00006 -0.00015 0.00042 0.00122 -0.00110 -0.00105 -0.00074 -0.00152 -0.00147 -0.00116 0.00103 0.00104 0.00116 0.00174 0.00175 0.00187 0.00315 0.00342 0.00227 0.00234 0.00261 0.00146 -0.00073 -0.00152 0.00005 -0.00074 0.00097 0.00110 0.00019 0.00033 -0.00013 0.00001 0.00069 0.00083 0.00039 0.00011 0.00025 -0.00002 -0.00009 0.00014 -0.00023 0.00000 -0.00044 -0.00067 -0.00017 -0.00040 2.65839 1.86937 2.80150 2.78198 1.94248 2.86881 2.68579 2.67359 2.11814 2.08864 2.67546 2.67346 2.07412 2.66943 2.07567 2.66939 2.06898 2.07040 2.09049 2.11566 2.08720 1.93061 1.99675 1.94782 1.97478 2.11984 2.10836 2.05472 1.93243 1.96137 1.87720 1.90117 1.91757 1.87289 2.04280 2.12613 2.11406 2.12811 2.06608 2.08898 2.09237 2.09598 2.09482 2.08203 2.10016 2.10098 2.09493 2.08710 2.10113 1.91029 1.99900 1.91365 1.87300 1.87700 1.88684 -3.10886 0.05355 -3.12939 1.02344 -1.03408 0.88338 -1.24697 2.97870 1.11815 -0.98571 -3.11003 -2.90800 1.27133 -0.85299 1.54132 -2.57663 -0.52967 -1.57499 0.59024 2.63720 0.05959 -3.10267 -3.10653 0.01439 3.09907 -0.04697 -0.01816 3.11898 3.11937 -0.01886 -0.00056 -3.13879 0.00791 -3.13918 -3.12917 0.00692 -0.01016 3.13952 3.12808 -0.00543 0.00658 3.14002 -3.12951 0.00393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000045 0.009115 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.414811e-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 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 5 21 4 10 14 4 5 6 11 12 7 8 13 9 15 9 16 17 18 19 20 1.4072 0.9893 1.4827 1.4722 1.0279 1.518 1.4213 1.4147 1.1207 1.1052 1.4155 1.4147 1.0976 1.4127 1.0984 1.4125 1.0948 1.0956 1.1062 1.1195 1.1045 -DE/DX = -0.0003|-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 = 0.0002|-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 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 5 4 4 10 4 4 5 2 2 2 3 3 11 1 1 3 3 3 8 5 5 9 6 6 9 7 7 8 2 2 2 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 21 10 14 14 5 6 6 3 11 12 11 12 12 3 7 7 8 13 13 9 15 15 9 16 16 8 17 17 18 19 20 19 20 20 110.5847 114.4 111.5737 113.1513 121.4596 120.8121 117.7122 110.6834 112.3708 107.5246 108.9557 109.8851 107.343 117.0282 121.812 121.1497 121.9305 118.3742 119.6947 119.8694 120.0973 120.033 119.2964 120.3228 120.3801 120.0325 119.5755 120.3905 109.443 114.5406 109.6327 107.317 107.5478 108.1161 -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 = 0.0001|-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 = -0.0001|-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 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 21 21 10 10 10 14 14 14 4 4 4 14 14 14 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 5 5 15 15 6 6 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 7 3 11 12 3 11 12 18 19 20 18 19 20 2 11 12 2 11 12 1 7 1 7 8 13 8 13 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 -178.1487 2.9983 -179.2375 58.699 -59.2058 50.7014 -71.3621 170.7331 64.006 -56.5366 -178.2583 -166.7156 72.7418 -48.9799 88.1308 -147.8261 -30.4778 -90.3745 33.6687 151.0169 3.4559 -177.683 -177.9942 0.8669 177.5082 -2.7546 -1.0516 178.6856 178.7342 -1.0813 -0.0719 -179.8874 0.4312 -179.8682 -179.3027 0.3979 -0.577 179.8732 179.2387 -0.3111 0.4023 179.9484 -179.298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.469023 0.000000 2.397066 2.455654 0.000000 2.857010 1.463243 1.493055 0.000000 1.362539 3.301210 1.394824 2.510713 0.000000 3.665827 3.281736 1.394906 2.492157 2.415989 0.000000 2.378753 4.528171 2.415845 3.789323 1.394744 2.789684 0.000000 4.152235 4.514171 2.416071 3.777253 2.789777 1.394961 2.415981 0.000000 3.653939 5.024391 2.789728 4.282702 2.416002 2.415974 1.394964 1.394792 0.000000 4.486345 1.454271 3.740393 2.400130 4.572334 4.553833 5.879417 5.865231 6.427709 0.000000 3.834169 2.107825 2.122656 1.098587 3.346718 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-0.23352 0.09121 -0.33503 0.30380 -0.00645 -0.02612 -0.02189 0.03080 -0.07141 -0.01722 -0.05440 -0.02066 0.00835 -0.01022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13223 0.85950 0.94665 0.88140 1.19114 0.98960 1.30572 0.39718 0.19416 0.50983 1.15940 0.83093 0.84390 0.74259 0.90923 1.11567 1.01699 0.08427 0.30395 0.25339 1.17428 0.81390 0.75481 0.34899 0.91314 0.91296 0.80612 -0.13988 -0.16114 0.20498 1.17423 0.81415 0.72917 0.68853 0.86614 0.96520 0.84582 0.06536 0.27450 0.10962 1.17436 0.81384 0.77623 0.29962 0.92044 0.82849 0.82293 0.02354 0.00398 0.18206 1.17437 0.81401 0.75468 0.51918 0.92505 0.93261 0.77208 0.07886 0.14994 0.24881 1.17428 0.81409 0.74586 0.51873 0.90653 0.93426 0.81918 0.07106 0.17850 0.27355 1.17434 0.81415 0.75141 0.50562 0.91680 0.93316 0.78704 0.03076 0.11147 0.23651 1.17439 0.81412 0.75673 0.50357 0.93697 0.91673 0.76846 0.14468 -0.03327 0.23192 1.17423 0.81438 0.73610 0.67085 0.81566 0.94832 0.94059 0.09455 0.23179 0.22062 0.52189 0.29087 0.51642 0.24109 0.52062 0.23926 0.51303 0.23688 0.51916 0.26413 0.52074 0.24957 0.52048 0.24931 0.51669 0.25220 0.52050 0.29111 0.51781 0.25152 0.49340 0.15090 -0.9246 0.2644 0.3127 1.0112 -53.2751 -50.3927 -63.8939 6.7916 2.7539 -0.3922 2.5788 5.4612 -8.0400 6.7916 2.7539 -0.3922 -20.5426 -19.9228 -0.2050 -21.0264 1.2055 -5.5625 -1.3499 -1.0935 -3.3744 -4.9505 -1497.8950 -407.8468 -131.2609 -12.0259 2.7308 21.0981 8.0524 -10.8808 -5.4397 -329.5093 -299.3080 -111.9596 -11.5217 1.1460 3.1317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454799 0.000000 2.412073 2.468313 0.000000 2.854366 1.482680 1.517996 0.000000 1.407171 3.321454 1.421336 2.564484 0.000000 3.697183 3.327941 1.414746 2.550668 2.427322 0.000000 2.466554 4.556180 2.470916 3.867396 1.415541 2.811821 0.000000 4.231048 4.563023 2.473874 3.862092 2.824620 1.414720 2.447067 0.000000 3.747543 5.061604 2.854323 4.371710 2.447693 2.439714 1.412673 1.412494 0.000000 4.505992 1.472217 3.810953 2.483794 4.646661 4.656173 5.955294 5.964046 6.512605 0.000000 3.841242 2.172355 2.159976 1.120694 3.413691 2.692776 4.594120 4.086762 4.859893 2.786592 0.000000 2.473430 2.099192 2.160325 1.105183 2.706490 3.409210 4.102837 4.604246 4.874743 2.708419 1.793265 0.000000 4.571923 3.407301 2.163815 2.735407 3.419317 1.097592 3.909336 2.178204 3.434499 4.539719 2.470288 3.720683 0.000000 4.044331 1.027917 2.637357 2.091829 3.605658 3.085815 4.629732 4.235938 4.885151 2.100950 2.566275 2.970542 3.034649 0.000000 2.719287 5.370141 3.463085 4.746823 2.183924 3.910154 1.098367 3.442440 2.180650 6.718598 5.548238 4.809073 5.007629 5.513748 0.000000 5.325658 5.373694 3.461118 4.732516 3.919424 2.182681 3.441524 1.094842 2.181287 6.725304 4.783970 5.551592 2.511220 4.912060 4.349989 0.000000 4.635282 6.118360 3.949883 5.467198 3.438164 3.437673 2.173422 2.182016 1.095588 7.578764 5.936278 5.950335 4.346518 5.889332 2.503159 2.520444 0.000000 4.295456 2.115507 4.149427 2.773740 4.754195 5.217401 6.133921 6.503769 6.887609 1.106223 3.187497 2.533920 5.239444 2.989753 6.779613 7.360112 7.958831 0.000000 5.253400 2.188545 4.213070 2.800842 5.258886 4.857514 6.558419 6.239971 6.972414 1.119486 2.637774 3.103138 4.506803 2.615533 7.407919 6.894210 8.049695 1.792825 0.000000 5.191985 2.116594 4.584685 3.427002 5.341633 5.343463 6.569726 6.571731 7.101665 1.104483 3.784364 3.714702 5.214496 2.394971 7.292111 7.288366 8.126298 1.783357 1.800574 0.000000 0.989285 4.357452 3.250984 3.838864 1.984367 4.408869 2.517048 4.690065 3.920281 5.394013 4.819633 3.435318 5.369035 4.895640 2.343624 5.770765 4.634770 5.127298 6.195638 6.002921 0.000000 2.4399456 0.8541458 0.6737150 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= 120 120 120 120 120 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 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= 3403 NPrTT= 17263 LenC2= 3267 LenP2D= 11644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.69D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.610323534148 -440.673493585914 -0.063170051766 -440.802213206961 -0.128719621046 -440.807058308865 -0.004845101905 -440.810378919604 -0.003320610739 -440.810724191946 -0.000345272342 -440.810730617170 -0.000006425224 -440.810732397228 -0.000001780058 -440.810681992322 0.000050404906 -440.810682152764 -0.000000160442 -440.810682135691 0.000000017074 -440.810682210692 -0.000000075001 -440.810682213332 -0.000000002641 -440.810682213368 -0.000000000036 -440.810682213385 -0.000000000017 -440.810682213396 -0.000000000012 -440.810682213 16 4.392896712718e+02 -2.048270212498e+03 6.577838189123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207061. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.63776397e-01 1.04025520e-01 1.23006375e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028103257 -0.014374245 0.006789154 -0.001754754 -0.010067702 -0.005205489 0.019035962 0.004103577 0.005172694 -0.000271681 -0.002487837 0.007336184 -0.016000057 0.009073221 -0.004693975 -0.004993505 0.002547725 -0.000911896 -0.012986607 0.000089730 -0.002862325 -0.008234945 0.014523490 -0.001734504 -0.009500155 -0.000679895 -0.002191525 0.008540600 -0.001806168 -0.008508979 0.000606991 0.010660018 0.010942360 0.003488131 -0.006528593 -0.002259606 0.005515342 0.003785898 0.002469542 -0.006104772 0.004559423 -0.008763548 -0.003316085 -0.007940391 -0.001212801 -0.003536801 0.005472753 -0.000357176 -0.006323484 -0.000348729 -0.001321573 0.000040613 -0.004903015 0.003278524 0.008570469 0.008493356 0.011797947 0.005015650 0.000015346 -0.005317461 -0.005894170 -0.014187964 -0.002445545 0.028103257 0.007957985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.820751566767 -440.820832558823 -0.000080992057 -440.820827462710 0.000005096114 -440.820834205275 -0.000006742565 -440.820823209660 0.000010995615 -440.820823253625 -0.000000043966 -440.820823321518 -0.000000067893 -440.820823375702 -0.000000054184 -440.820823378014 -0.000000002313 -440.820823378055 -0.000000000041 -440.820823378071 -0.000000000015 -440.820823378 11 4.385749974760e+02 -2.032450277899e+03 6.503714358250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29205880. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.788813 -13.969774 -9.965048 -9.913313 -9.908759 -9.908028 -9.907447 -9.904331 -9.902704 -9.899684 -0.966879 -0.809880 -0.770678 -0.691635 -0.668791 -0.618234 -0.568136 -0.561105 -0.524630 -0.487811 -0.444363 -0.421936 -0.411426 -0.391879 -0.384870 -0.372275 -0.351614 -0.347202 -0.331425 -0.322447 -0.317132 -0.304187 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-0.06895 -0.00327 -0.00087 0.00805 -0.00124 0.02351 1.29592 0.16698 -0.35733 -0.00446 -0.26068 0.07178 0.09852 -0.19042 0.04325 0.18893 -0.41815 0.57339 0.18400 0.07611 0.11717 -0.18198 0.72521 0.06481 0.43669 -0.45562 -0.07986 -0.29078 0.29605 -0.11415 0.05985 0.07165 0.11797 0.06470 -0.17820 -0.03641 -0.03603 0.06667 0.12277 -0.08989 0.20038 -0.46521 -0.01818 0.18575 -0.16212 -0.06241 0.27271 -0.10062 -0.00580 0.08460 -0.01606 0.26989 -0.47612 -0.03401 0.27745 -0.75564 0.26609 -0.48420 1.19489 -0.86948 0.26634 -1.03561 0.05129 -0.08744 -0.38608 -0.02997 -0.20488 0.11779 -0.20468 0.69247 0.07561 0.29789 -0.11363 -0.47823 0.12667 0.12520 0.07564 -0.31081 0.33292 -0.00540 -0.02211 -0.02491 0.03023 -0.06363 -0.01432 -0.05404 -0.02305 0.00672 -0.00729 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85944 0.94870 0.89997 1.18143 0.97420 1.29805 0.41631 0.20658 0.51385 1.15937 0.83105 0.83591 0.73645 0.90182 1.15142 0.98538 0.10165 0.36501 0.23203 1.17435 0.81394 0.75367 0.39317 0.89950 0.90065 0.79582 -0.12994 -0.15630 0.20736 1.17430 0.81420 0.72851 0.69510 0.84761 0.96002 0.83560 0.06580 0.25983 0.10503 1.17447 0.81387 0.77381 0.36112 0.90148 0.80608 0.81524 0.01653 0.00789 0.19075 1.17441 0.81405 0.75390 0.53898 0.91153 0.92390 0.76994 0.07123 0.14933 0.24887 1.17433 0.81414 0.74519 0.52885 0.89075 0.92727 0.81571 0.07145 0.15710 0.26993 1.17438 0.81419 0.75108 0.52010 0.90311 0.92584 0.78559 0.04391 0.10713 0.23437 1.17443 0.81416 0.75656 0.52086 0.92554 0.90630 0.76818 0.14188 -0.03590 0.23401 1.17429 0.81445 0.73417 0.67798 0.79784 0.93889 0.93696 0.09043 0.23543 0.22300 0.51210 0.30812 0.51214 0.24804 0.51607 0.25184 0.50475 0.23340 0.51337 0.27186 0.51597 0.25795 0.51597 0.25813 0.51272 0.25859 0.51063 0.30359 0.51306 0.26514 0.48520 0.16094 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 N C C C C C C C C H H H H H H H H H H H -0.430840 -0.300101 0.347764 -0.486014 0.138744 -0.356131 -0.394709 -0.259704 -0.206022 -0.623436 0.179784 0.239820 0.232085 0.261854 0.214771 0.226081 0.225907 0.228692 0.185785 0.221808 0.353863 0.00000 -3.67352071e-01 4.56341614e-02 -4.21366879e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9337 0.1160 -0.1071 0.9470 -53.6108 -50.4464 -63.5193 5.8808 2.4289 0.0837 2.2480 5.4124 -7.6604 5.8808 2.4289 0.0837 -20.0731 -24.9642 -4.1880 -21.2609 0.4221 -9.0752 0.7436 -0.9720 -4.3268 -4.3269 -1538.9389 -406.5767 -143.6268 -9.5735 -0.5826 19.9056 11.8000 -20.2185 -3.3455 -341.4034 -304.1260 -116.2033 -10.0097 -0.0672 6.1236 0 -440.8208234 9.385E-9 9.539E-5 1.6713674,4.0239892,-5.6953565,4.3722031,1.8058039,0.0622185 C01 [X(C8H11N1O1)] -0.3673521 0.0456342 -0.0421367 @ -0.000223638 0.000256972 -0.000031060 -0.000070936 -0.000016033 0.000066389 -0.000101058 -0.000030867 0.000003549 0.000110087 -0.000050648 -0.000177945 0.000410428 -0.000335350 0.000062018 -0.000000640 0.000018256 0.000001474 -0.000177659 0.000153167 -0.000017913 0.000028069 0.000095370 0.000010925 -0.000007198 -0.000123516 -0.000021694 0.000018625 -0.000008615 -0.000029330 -0.000016185 0.000042239 0.000091765 -0.000023425 -0.000026844 0.000047614 0.000010626 0.000005398 -0.000010432 0.000027311 0.000016411 -0.000040117 -0.000008905 -0.000016883 0.000011844 -0.000006468 0.000005385 -0.000015037 -0.000019927 0.000017296 0.000006925 -0.000004910 -0.000017580 0.000005865 0.000012822 0.000019247 0.000023516 0.000006500 -0.000006005 -0.000001519 0.000036481 0.000002599 0.000013164 126.0917 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000143701 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1320.inp" -scrdir="/scratch/" chk=000143701-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 000143701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000413 0.000096 0.019958 0.006982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.6830202963 122 284 122 37 37 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 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454799 0.000000 2.412072 2.468314 0.000000 2.854366 1.482680 1.517996 0.000000 1.407171 3.321455 1.421335 2.564484 0.000000 3.697183 3.327941 1.414746 2.550667 2.427322 0.000000 2.466554 4.556181 2.470916 3.867397 1.415541 2.811821 0.000000 4.231048 4.563023 2.473874 3.862092 2.824620 1.414720 2.447068 0.000000 3.747543 5.061605 2.854324 4.371711 2.447693 2.439715 1.412673 1.412495 0.000000 4.505991 1.472216 3.810953 2.483794 4.646661 4.656173 5.955294 5.964045 6.512605 0.000000 3.841241 2.172355 2.159976 1.120693 3.413690 2.692776 4.594120 4.086762 4.859893 2.786592 0.000000 2.473429 2.099192 2.160325 1.105184 2.706489 3.409209 4.102837 4.604246 4.874743 2.708419 1.793265 0.000000 4.571922 3.407301 2.163815 2.735407 3.419316 1.097592 3.909336 2.178204 3.434499 4.539718 2.470287 3.720683 0.000000 4.044331 1.027916 2.637358 2.091828 3.605658 3.085815 4.629732 4.235938 4.885152 2.100948 2.566274 2.970542 3.034648 0.000000 2.719288 5.370142 3.463086 4.746823 2.183924 3.910154 1.098367 3.442441 2.180650 6.718598 5.548238 4.809073 5.007629 5.513748 0.000000 5.325658 5.373695 3.461118 4.732515 3.919423 2.182681 3.441525 1.094842 2.181287 6.725304 4.783969 5.551592 2.511220 4.912060 4.349989 0.000000 4.635282 6.118360 3.949883 5.467198 3.438164 3.437673 2.173422 2.182017 1.095588 7.578763 5.936278 5.950335 4.346518 5.889333 2.503159 2.520444 0.000000 4.295456 2.115506 4.149427 2.773739 4.754195 5.217400 6.133921 6.503768 6.887609 1.106222 3.187496 2.533920 5.239443 2.989752 6.779613 7.360112 7.958831 0.000000 5.253400 2.188545 4.213070 2.800841 5.258886 4.857513 6.558419 6.239970 6.972414 1.119486 2.637774 3.103139 4.506802 2.615532 7.407919 6.894209 8.049695 1.792825 0.000000 5.191985 2.116594 4.584686 3.427002 5.341633 5.343463 6.569726 6.571731 7.101666 1.104483 3.784364 3.714702 5.214495 2.394970 7.292112 7.288366 8.126298 1.783357 1.800573 0.000000 0.989286 4.357453 3.250985 3.838865 1.984367 4.408869 2.517048 4.690066 3.920281 5.394013 4.819633 3.435319 5.369035 4.895640 2.343624 5.770765 4.634770 5.127299 6.195638 6.002922 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s4;s4;s6;s2;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4399455 0.8541458 0.6737150 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= 3403 NPrTT= 17263 LenC2= 3267 LenP2D= 11644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.69D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.636098548490 -440.704488790747 -0.068390242256 -440.811226747696 -0.106737956949 -440.817242146180 -0.006015398484 -440.820401311161 -0.003159164982 -440.820805373430 -0.000404062269 -440.820812366969 -0.000006993539 -440.820814674101 -0.000002307132 -440.820830228834 -0.000015554734 -440.820830298873 -0.000000070039 -440.820830310743 -0.000000011870 -440.820830356595 -0.000000045851 -440.820830359401 -0.000000002806 -440.820830359447 -0.000000000046 -440.820830359458 -0.000000000011 -440.820830359460 -0.000000000002 -440.820830359 16 4.385749389670e+02 -2.032450160189e+03 6.503713705666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29206084. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29202999. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 2.05D+02 8.61D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 5.45D+01 1.32D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.99D-01 8.29D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 4.56D-05 6.56D-04. 35 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 5.08D-09 8.50D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 3.10D-13 8.26D-08. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 2.40D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.232 -3.309 103.591 -9.046 -2.718 57.087 208.163 -13.226 209.152 -26.074 -6.486 90.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577.900S 2017-07-19T08:30:03.000+02:00 -18.78881 -13.96977 -9.96505 -9.91331 -9.90876 -9.90803 -9.90745 -9.90433 -9.90270 -9.89969 -0.96688 -0.80988 -0.77068 -0.69164 -0.66879 -0.61823 -0.56814 -0.56111 -0.52463 -0.48781 -0.44436 -0.42194 -0.41143 -0.39188 -0.38487 -0.37228 -0.35161 -0.34720 -0.33143 -0.32245 -0.31713 -0.30419 -0.28797 -0.28503 -0.22310 -0.19351 -0.15393 -0.03777 -0.02471 0.03510 0.07854 0.08980 0.10016 0.11363 0.13114 0.13472 0.14353 0.14972 0.15729 0.17161 0.17701 0.18949 0.19120 0.21146 0.21990 0.24007 0.25416 0.26781 0.27440 0.28161 0.28472 0.29351 0.32937 0.33714 0.34134 0.35280 0.36371 0.36843 0.37083 0.38724 0.38788 0.40573 0.41321 0.42157 0.44247 0.45199 0.46686 0.49950 0.51688 0.54630 0.56345 0.60158 0.61615 0.62544 0.65357 0.70522 0.70798 0.72835 0.74878 0.76455 0.81048 0.87237 0.87596 0.92002 0.92957 0.94792 0.98486 0.99391 1.02424 1.04221 1.06178 1.08973 1.12799 1.13911 1.15409 1.18800 1.20752 1.26775 1.29571 1.45477 1.54058 1.72212 22.30749 22.53008 22.55766 22.57567 22.63697 22.65734 22.68590 22.78072 31.50339 41.52317 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 N C C C C C C C C H H H H H H H H H H H -0.430843 -0.300100 0.347771 -0.486063 0.138763 -0.356142 -0.394714 -0.259706 -0.206000 -0.623425 0.179789 0.239828 0.232085 0.261855 0.214774 0.226081 0.225902 0.228690 0.185785 0.221806 0.353864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.076979 -0.038245 0.347771 -0.066446 0.138763 -0.124057 -0.179940 -0.033625 0.019902 0.012856 0.00000 3.67149615e-01 -5.17311806e-02 -3.63011128e-02 1.24231572e+02 -3.30920811e+00 1.03590621e+02 -9.04614278e+00 -2.71823218e+00 5.70870024e+01 -3.2687 0.0003 0.0008 0.0008 3.1805 10.5620 46.6817 89.4187 96.6202 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 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